PDBx ontology
type: Ontology
comment: The PDBx OWL ontology translated from the PDBML schema.

CategoryElement
type: Class
comment: Abstract class for category elements.

categoryItem
type: DatatypeProperty
comment: Abstract Datatype property for category items
domain: CategoryElement

crossReference
type: ObjectProperty
comment: Abstract property for cross-references.

reference to
type: ObjectProperty
comment: Abstract property for cross-references between categories.
sub property of: crossReference
domain: CategoryElement
range: CategoryElement

link to
type: ObjectProperty
sub property of: crossReference
comment: Abstract property for external links

link to pdb
type: ObjectProperty
sub property of: link to
comment: link to related PDB entry

link to pubmed
type: ObjectProperty
sub property of: link to
comment: external link to pubmed

link to sequence db
type: ObjectProperty
sub property of: link to
comment: external link to sequence databases

link to uniprot
type: ObjectProperty
sub property of: link to sequence db
comment: external link to UniProt

link to genbank
type: ObjectProperty
sub property of: link to sequence db
comment: external link to GenBank

link to embl
type: ObjectProperty
sub property of: link to sequence db
comment: external link to EMBL

link to doi
type: ObjectProperty
sub property of: link to
comment: external link to DOI (digital object identifier)

link to taxonomy
type: ObjectProperty
sub property of: link to
comment: external link to NCBI taxonomy

link to taxonomy source
type: ObjectProperty
sub property of: link to taxonomy
comment: external link to NCBI taxonomy (source organism)

link to taxonomy host
type: ObjectProperty
sub property of: link to taxonomy
comment: external link to NCBI taxonomy (host organism)

link to enzyme
type: ObjectProperty
sub property of: link to
comment: external link to enzyme code

link to go
type: ObjectProperty
sub property of: link to
comment: external link to gene ontology

datablock
type: Class
comment: DATABLOCK class holds all categories of PDB data.
subclass of: Class
  intersection of: Restriction
    on property: atom_siteCategory
    min cardinality: 0
  intersection of: Restriction
    on property: atom_site_anisotropCategory
    min cardinality: 0
  intersection of: Restriction
    on property: atom_sitesCategory
    min cardinality: 0
  intersection of: Restriction
    on property: atom_sites_altCategory
    min cardinality: 0
  intersection of: Restriction
    on property: atom_sites_alt_ensCategory
    min cardinality: 0
  intersection of: Restriction
    on property: atom_sites_alt_genCategory
    min cardinality: 0
  intersection of: Restriction
    on property: atom_sites_footnoteCategory
    min cardinality: 0
  intersection of: Restriction
    on property: atom_typeCategory
    min cardinality: 0
  intersection of: Restriction
    on property: auditCategory
    min cardinality: 0
  intersection of: Restriction
    on property: audit_authorCategory
    min cardinality: 0
  intersection of: Restriction
    on property: audit_conformCategory
    min cardinality: 0
  intersection of: Restriction
    on property: audit_contact_authorCategory
    min cardinality: 0
  intersection of: Restriction
    on property: audit_linkCategory
    min cardinality: 0
  intersection of: Restriction
    on property: cellCategory
    min cardinality: 0
  intersection of: Restriction
    on property: cell_measurementCategory
    min cardinality: 0
  intersection of: Restriction
    on property: cell_measurement_reflnCategory
    min cardinality: 0
  intersection of: Restriction
    on property: chem_compCategory
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp_angleCategory
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp_atomCategory
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp_bondCategory
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp_chirCategory
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp_chir_atomCategory
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp_linkCategory
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp_planeCategory
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp_plane_atomCategory
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp_torCategory
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp_tor_valueCategory
    min cardinality: 0
  intersection of: Restriction
    on property: chem_linkCategory
    min cardinality: 0
  intersection of: Restriction
    on property: chem_link_angleCategory
    min cardinality: 0
  intersection of: Restriction
    on property: chem_link_bondCategory
    min cardinality: 0
  intersection of: Restriction
    on property: chem_link_chirCategory
    min cardinality: 0
  intersection of: Restriction
    on property: chem_link_chir_atomCategory
    min cardinality: 0
  intersection of: Restriction
    on property: chem_link_planeCategory
    min cardinality: 0
  intersection of: Restriction
    on property: chem_link_plane_atomCategory
    min cardinality: 0
  intersection of: Restriction
    on property: chem_link_torCategory
    min cardinality: 0
  intersection of: Restriction
    on property: chem_link_tor_valueCategory
    min cardinality: 0
  intersection of: Restriction
    on property: chemicalCategory
    min cardinality: 0
  intersection of: Restriction
    on property: chemical_conn_atomCategory
    min cardinality: 0
  intersection of: Restriction
    on property: chemical_conn_bondCategory
    min cardinality: 0
  intersection of: Restriction
    on property: chemical_formulaCategory
    min cardinality: 0
  intersection of: Restriction
    on property: citationCategory
    min cardinality: 0
  intersection of: Restriction
    on property: citation_authorCategory
    min cardinality: 0
  intersection of: Restriction
    on property: citation_editorCategory
    min cardinality: 0
  intersection of: Restriction
    on property: computingCategory
    min cardinality: 0
  intersection of: Restriction
    on property: databaseCategory
    min cardinality: 0
  intersection of: Restriction
    on property: database_2Category
    min cardinality: 0
  intersection of: Restriction
    on property: database_PDB_caveatCategory
    min cardinality: 0
  intersection of: Restriction
    on property: database_PDB_matrixCategory
    min cardinality: 0
  intersection of: Restriction
    on property: database_PDB_remarkCategory
    min cardinality: 0
  intersection of: Restriction
    on property: database_PDB_revCategory
    min cardinality: 0
  intersection of: Restriction
    on property: database_PDB_rev_recordCategory
    min cardinality: 0
  intersection of: Restriction
    on property: database_PDB_tvectCategory
    min cardinality: 0
  intersection of: Restriction
    on property: diffrnCategory
    min cardinality: 0
  intersection of: Restriction
    on property: diffrn_attenuatorCategory
    min cardinality: 0
  intersection of: Restriction
    on property: diffrn_detectorCategory
    min cardinality: 0
  intersection of: Restriction
    on property: diffrn_measurementCategory
    min cardinality: 0
  intersection of: Restriction
    on property: diffrn_orient_matrixCategory
    min cardinality: 0
  intersection of: Restriction
    on property: diffrn_orient_reflnCategory
    min cardinality: 0
  intersection of: Restriction
    on property: diffrn_radiationCategory
    min cardinality: 0
  intersection of: Restriction
    on property: diffrn_radiation_wavelengthCategory
    min cardinality: 0
  intersection of: Restriction
    on property: diffrn_reflnCategory
    min cardinality: 0
  intersection of: Restriction
    on property: diffrn reflnsCategory
    min cardinality: 0
  intersection of: Restriction
    on property: diffrn reflns classCategory
    min cardinality: 0
  intersection of: Restriction
    on property: diffrn scale groupCategory
    min cardinality: 0
  intersection of: Restriction
    on property: diffrn sourceCategory
    min cardinality: 0
  intersection of: Restriction
    on property: diffrn standard reflnCategory
    min cardinality: 0

hasCategoryElement
type: InverseFunctionalProperty
comment: Abstract property for xxxCategory.
domain: datablock
range: CategoryElement

atom_site
type: Class
comment: Data items in the ATOM_SITE category record details about the atom sites in a macromolecular crystal structure, such as the positional coordinates, atomic displacement parameters, magnetic moments and directions. The data items for describing anisotropic atomic displacement factors are only used if the corresponding items are not given in the ATOM_SITE_ANISOTROP category. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:atom_siteCategory> <PDBx:atom_site id="1"> <PDBx:B_iso_or_equiv>17.93</PDBx:B_iso_or_equiv> <PDBx:Cartn_x>25.369</PDBx:Cartn_x> <PDBx:Cartn_y>30.691</PDBx:Cartn_y> <PDBx:Cartn_z>11.795</PDBx:Cartn_z> <PDBx:auth_seq_id>11</PDBx:auth_seq_id> <PDBx:footnote_id></PDBx:footnote_id> <PDBx:group_PDB>ATOM</PDBx:group_PDB> <PDBx:label_alt_id></PDBx:label_alt_id> <PDBx:label_asym_id>A</PDBx:label_asym_id> <PDBx:label_atom_id>N</PDBx:label_atom_id> <PDBx:label_comp_id>VAL</PDBx:label_comp_id> <PDBx:label_seq_id>11</PDBx:label_seq_id> <PDBx:occupancy>1.00</PDBx:occupancy> <PDBx:type_symbol>N</PDBx:type_symbol> </PDBx:atom_site> <PDBx:atom_site id="2"> <PDBx:B_iso_or_equiv>17.75</PDBx:B_iso_or_equiv> <PDBx:Cartn_x>25.970</PDBx:Cartn_x> <PDBx:Cartn_y>31.965</PDBx:Cartn_y> <PDBx:Cartn_z>12.332</PDBx:Cartn_z> <PDBx:auth_seq_id>11</PDBx:auth_seq_id> <PDBx:footnote_id></PDBx:footnote_id> <PDBx:group_PDB>ATOM</PDBx:group_PDB> <PDBx:label_alt_id></PDBx:label_alt_id> <PDBx:label_asym_id>A</PDBx:label_asym_id> <PDBx:label_atom_id>CA</PDBx:label_atom_id> <PDBx:label_comp_id>VAL</PDBx:label_comp_id> <PDBx:label_seq_id>11</PDBx:label_seq_id> <PDBx:occupancy>1.00</PDBx:occupancy> <PDBx:type_symbol>C</PDBx:type_symbol> </PDBx:atom_site> <PDBx:atom_site id="3"> <PDBx:B_iso_or_equiv>17.83</PDBx:B_iso_or_equiv> <PDBx:Cartn_x>25.569</PDBx:Cartn_x> <PDBx:Cartn_y>32.010</PDBx:Cartn_y> <PDBx:Cartn_z>13.808</PDBx:Cartn_z> <PDBx:auth_seq_id>11</PDBx:auth_seq_id> <PDBx:footnote_id></PDBx:footnote_id> <PDBx:group_PDB>ATOM…
subclass of: Class
  intersection of: CategoryElement
  intersection of: Restriction
    on property: atom_site.B_equiv_geom_mean
    min cardinality: 0
  intersection of: Restriction
    on property: atom_site.B_equiv_geom_mean
    max cardinality: 1
  intersection of: Restriction
    on property: atom_site.B_equiv_geom_mean_esd
    min cardinality: 0
  intersection of: Restriction
    on property: atom_site.B_equiv_geom_mean_esd
    max cardinality: 1
  intersection of: Restriction
    on property: atom_site.B_iso_or_equiv
    min cardinality: 0
  intersection of: Restriction
    on property: atom_site.B_iso_or_equiv
    max cardinality: 1
  intersection of: Restriction
    on property: atom_site.B_iso_or_equiv_esd
    min cardinality: 0
  intersection of: Restriction
    on property: atom_site.B_iso_or_equiv_esd
    max cardinality: 1
  intersection of: Restriction
    on property: atom_site.Cartn_x
    min cardinality: 0
  intersection of: Restriction
    on property: atom_site.Cartn_x
    max cardinality: 1
  intersection of: Restriction
    on property: atom_site.Cartn_x_esd
    min cardinality: 0
  intersection of: Restriction
    on property: atom_site.Cartn_x_esd
    max cardinality: 1
  intersection of: Restriction
    on property: atom_site.Cartn_y
    min cardinality: 0
  intersection of: Restriction
    on property: atom_site.Cartn_y
    max cardinality: 1
  intersection of: Restriction
    on property: atom_site.Cartn_y_esd
    min cardinality: 0
  intersection of: Restriction
    on property: atom_site.Cartn_y_esd
    max cardinality: 1
  intersection of: Restriction
    on property: atom_site.Cartn_z
    min cardinality: 0
  intersection of: Restriction
    on property: atom_site.Cartn_z
    max cardinality: 1
  intersection of: Restriction
    on property: atom_site.Cartn_z_esd
    min cardinality: 0
  intersection of: Restriction
    on property: atom_site.Cartn_z_esd
    max cardinality: 1
  intersection of: Restriction
    on property: atom_site.U_equiv_geom_mean
    min cardinality: 0
  intersection of: Restriction
    on property: atom_site.U_equiv_geom_mean
    max cardinality: 1
  intersection of: Restriction
    on property: atom_site.U_equiv_geom_mean_esd
    min cardinality: 0
  intersection of: Restriction
    on property: atom_site.U_equiv_geom_mean_esd
    max cardinality: 1
  intersection of: Restriction
    on property: atom_site.U_iso_or_equiv
    min cardinality: 0
  intersection of: Restriction
    on property: atom_site.U_iso_or_equiv
    max cardinality: 1
  intersection of: Restriction
    on property: atom_site.U_iso_or_equiv_esd
    min cardinality: 0
  intersection of: Restriction
    on property: atom_site.U_iso_or_equiv_esd
    max cardinality: 1
  intersection of: Restriction
    on property: atom_site.Wyckoff_symbol
    min cardinality: 0
  intersection of: Restriction
    on property: atom_site.Wyckoff_symbol
    max cardinality: 1
  intersection of: Restriction
    on property: atom site.adp type
    min cardinality: 0
  intersection of: Restriction
    on property: atom site.adp type
    max cardinality: 1
  intersection of: Restriction
    on property: atom_site.aniso_B11
    min cardinality: 0
  intersection of: Restriction
    on property: atom_site.aniso_B11
    max cardinality: 1
  intersection of: Restriction
    on property: atom_site.aniso_B11_esd
    min cardinality: 0
  intersection of: Restriction
    on property: atom_site.aniso_B11_esd
    max cardinality: 1
  intersection of: Restriction
    on property: atom_site.aniso_B12
    min cardinality: 0
  intersection of: Restriction
    on property: atom_site.aniso_B12
    max cardinality: 1
  intersection of: Restriction
    on property: atom_site.aniso_B12_esd
    min cardinality: 0
  intersection of: Restriction
    on property: atom_site.aniso_B12_esd
    max cardinality: 1
  intersection of: Restriction
    on property: atom_site.aniso_B13
    min cardinality: 0
  intersection of: Restriction
    on property: atom_site.aniso_B13
    max cardinality: 1
  intersection of: Restriction
    on property: atom_site.aniso_B13_esd
    min cardinality: 0
  intersection of: Restriction
    on property: atom_site.aniso_B13_esd
    max cardinality: 1
  intersection of: Restriction
    on property: atom_site.aniso_B22
    min cardinality: 0
  intersection of: Restriction
    on property: atom_site.aniso_B22
    max cardinality: 1
  intersection of: Restriction
    on property: atom_site.aniso_B22_esd
    min cardinality: 0
  intersection of: Restriction
    on property: atom_site.aniso_B22_esd
    max cardinality: 1
  intersection of: Restriction
    on property: atom_site.aniso_B23
    min cardinality: 0
  intersection of: Restriction
    on property: atom_site.aniso_B23
    max cardinality: 1
  intersection of: Restriction
    on property: atom_site.aniso_B23_esd
    min cardinality: 0
  intersection of: Restriction
    on property: atom_site.aniso_B23_esd
    max cardinality: 1
  intersection of: Restriction
    on property: atom_site.aniso_B33
    min cardinality: 0
  intersection of: Restriction
    on property: atom_site.aniso_B33
    max cardinality: 1
  intersection of: Restriction
    on property: atom_site.aniso_B33_esd
    min cardinality: 0
  intersection of: Restriction
    on property: atom_site.aniso_B33_esd
    max cardinality: 1
  intersection of: Restriction
    on property: atom_site.aniso_U11
    min cardinality: 0
  intersection of: Restriction
    on property: atom_site.aniso_U11
    max cardinality: 1
  intersection of: Restriction
    on property: atom_site.aniso_U11_esd
    min cardinality: 0
  intersection of: Restriction
    on property: atom_site.aniso_U11_esd
    max cardinality: 1
  intersection of: Restriction
    on property: atom_site.aniso_U12
    min cardinality: 0
  intersection of: Restriction
    on property: atom_site.aniso_U12
    max cardinality: 1
  intersection of: Restriction
    on property: atom_site.aniso_U12_esd
    min cardinality: 0
  intersection of: Restriction
    on property: atom_site.aniso_U12_esd
    max cardinality: 1
  intersection of: Restriction
    on property: atom_site.aniso_U13
    min cardinality: 0
  intersection of: Restriction
    on property: atom_site.aniso_U13
    max cardinality: 1

atom_siteCategory
type: InverseFunctionalProperty
comment: This property indicates that datablock has a category element atom_site.
sub property of: hasCategoryElement
range: atom_site

atom_siteItem
type: DatatypeProperty
comment: Abstract Datatype property for atom_site items.
sub property of: categoryItem
domain: atom_site

reference_to_atom_site
type: ObjectProperty
comment: cross-reference to atom_site
sub property of: reference to
range: atom_site

atom_site.B_equiv_geom_mean
type: DatatypeProperty
sub property of: atom_siteItem
range: decimal
comment: Equivalent isotropic atomic displacement parameter, B~eq~, in angstroms squared, calculated as the geometric mean of the anisotropic atomic displacement parameters. B~eq~ = (B~i~ B~j~ B~k~)^1/3^ B~n~ = the principal components of the orthogonalized B^ij^ The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred.

atom_site.B_equiv_geom_mean_esd
type: DatatypeProperty
sub property of: atom_siteItem
range: decimal
comment: The standard uncertainty (estimated standard deviation) of attribute B_equiv_geom_mean in category atom_site.

atom_site.B_iso_or_equiv
type: DatatypeProperty
sub property of: atom_siteItem
range: decimal
comment: Isotropic atomic displacement parameter, or equivalent isotropic atomic displacement parameter, B~eq~, calculated from the anisotropic displacement parameters. B~eq~ = (1/3) sum~i~[sum~j~(B^ij^ A~i~ A~j~ a*~i~ a*~j~)] A = the real space cell lengths a* = the reciprocal space cell lengths B^ij^ = 8 pi^2^ U^ij^ Ref: Fischer, R. X. & Tillmanns, E. (1988). Acta Cryst. C44, 775-776. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred.

atom_site.B_iso_or_equiv_esd
type: DatatypeProperty
sub property of: atom_siteItem
range: decimal
comment: The standard uncertainty (estimated standard deviation) of attribute B_iso_or_equiv in category atom_site.

atom_site.Cartn_x
type: DatatypeProperty
sub property of: atom_siteItem
range: decimal
comment: The x atom-site coordinate in angstroms specified according to a set of orthogonal Cartesian axes related to the cell axes as specified by the description given in attribute Cartn_transform_axes in category atom_sites.

atom_site.Cartn_x_esd
type: DatatypeProperty
sub property of: atom_siteItem
range: decimal
comment: The standard uncertainty (estimated standard deviation) of attribute Cartn_x in category atom_site.

atom_site.Cartn_y
type: DatatypeProperty
sub property of: atom_siteItem
range: decimal
comment: The y atom-site coordinate in angstroms specified according to a set of orthogonal Cartesian axes related to the cell axes as specified by the description given in attribute Cartn_transform_axes in category atom_sites.

atom_site.Cartn_y_esd
type: DatatypeProperty
sub property of: atom_siteItem
range: decimal
comment: The standard uncertainty (estimated standard deviation) of attribute Cartn_y in category atom_site.

atom_site.Cartn_z
type: DatatypeProperty
sub property of: atom_siteItem
range: decimal
comment: The z atom-site coordinate in angstroms specified according to a set of orthogonal Cartesian axes related to the cell axes as specified by the description given in attribute Cartn_transform_axes in category atom_sites.

atom_site.Cartn_z_esd
type: DatatypeProperty
sub property of: atom_siteItem
range: decimal
comment: The standard uncertainty (estimated standard deviation) of attribute Cartn_z in category atom_site.

atom_site.U_equiv_geom_mean
type: DatatypeProperty
sub property of: atom_siteItem
range: decimal
comment: Equivalent isotropic atomic displacement parameter, U~eq~, in angstroms squared, calculated as the geometric mean of the anisotropic atomic displacement parameters. U~eq~ = (U~i~ U~j~ U~k~)^1/3^ U~n~ = the principal components of the orthogonalized U^ij^

atom_site.U_equiv_geom_mean_esd
type: DatatypeProperty
sub property of: atom_siteItem
range: decimal
comment: The standard uncertainty (estimated standard deviation) of attribute U_equiv_geom_mean in category atom_site.

atom_site.U_iso_or_equiv
type: DatatypeProperty
sub property of: atom_siteItem
range: decimal
comment: Isotropic atomic displacement parameter, or equivalent isotropic atomic displacement parameter, U~eq~, calculated from anisotropic atomic displacement parameters. U~eq~ = (1/3) sum~i~[sum~j~(U^ij^ A~i~ A~j~ a*~i~ a*~j~)] A = the real space cell lengths a* = the reciprocal space cell lengths Ref: Fischer, R. X. & Tillmanns, E. (1988). Acta Cryst. C44, 775-776.

atom_site.U_iso_or_equiv_esd
type: DatatypeProperty
sub property of: atom_siteItem
range: decimal
comment: The standard uncertainty (estimated standard deviation) of attribute U_iso_or_equiv in category atom_site.

atom_site.Wyckoff_symbol
type: DatatypeProperty
sub property of: atom_siteItem
range: string
comment: The Wyckoff symbol (letter) as listed in the space-group tables of International Tables for Crystallography, Vol. A (2002).

atom site.adp type
type: DatatypeProperty
sub property of: atom_siteItem
domain: atom_site
range: DataRange
  one of: Uani
  one of: Uiso
  one of: Uovl
  one of: Umpe
  one of: Bani
  one of: Biso
  one of: Bovl
comment: A standard code used to describe the type of atomic displacement parameters used for the site.

atom_site.aniso_B11
type: DatatypeProperty
sub property of: atom_siteItem
range: decimal
comment: The [1][1] element of the anisotropic atomic displacement matrix B, which appears in the structure-factor term as: T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred.

atom_site.aniso_B11_esd
type: DatatypeProperty
sub property of: atom_siteItem
range: decimal
comment: The standard uncertainty (estimated standard deviation) of attribute aniso_B[1][1] in category atom_site.

atom_site.aniso_B12
type: DatatypeProperty
sub property of: atom_siteItem
range: decimal
comment: The [1][2] element of the anisotropic atomic displacement matrix B, which appears in the structure-factor term as: T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred.

atom_site.aniso_B12_esd
type: DatatypeProperty
sub property of: atom_siteItem
range: decimal
comment: The standard uncertainty (estimated standard deviation) of attribute aniso_B[1][2] in category atom_site.

atom_site.aniso_B13
type: DatatypeProperty
sub property of: atom_siteItem
range: decimal
comment: The [1][3] element of the anisotropic atomic displacement matrix B, which appears in the structure-factor term as: T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred.

atom_site.aniso_B13_esd
type: DatatypeProperty
sub property of: atom_siteItem
range: decimal
comment: The standard uncertainty (estimated standard deviation) of attribute aniso_B[1][3] in category atom_site.

atom_site.aniso_B22
type: DatatypeProperty
sub property of: atom_siteItem
range: decimal
comment: The [2][2] element of the anisotropic atomic displacement matrix B, which appears in the structure-factor term as: T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred.

atom_site.aniso_B22_esd
type: DatatypeProperty
sub property of: atom_siteItem
range: decimal
comment: The standard uncertainty (estimated standard deviation) of attribute aniso_B[2][2] in category atom_site.

atom_site.aniso_B23
type: DatatypeProperty
sub property of: atom_siteItem
range: decimal
comment: The [2][3] element of the anisotropic atomic displacement matrix B, which appears in the structure-factor term as: T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred.

atom_site.aniso_B23_esd
type: DatatypeProperty
sub property of: atom_siteItem
range: decimal
comment: The standard uncertainty (estimated standard deviation) of attribute aniso_B[2][3] in category atom_site.

atom_site.aniso_B33
type: DatatypeProperty
sub property of: atom_siteItem
range: decimal
comment: The [3][3] element of the anisotropic atomic displacement matrix B, which appears in the structure-factor term as: T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred.

atom_site.aniso_B33_esd
type: DatatypeProperty
sub property of: atom_siteItem
range: decimal
comment: The standard uncertainty (estimated standard deviation) of attribute aniso_B[3][3] in category atom_site.

atom_site.aniso_U11
type: DatatypeProperty
sub property of: atom_siteItem
range: decimal
comment: The [1][1] element of the standard anisotropic atomic displacement matrix U, which appears in the structure-factor term as: T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row.

atom_site.aniso_U11_esd
type: DatatypeProperty
sub property of: atom_siteItem
range: decimal
comment: The standard uncertainty (estimated standard deviation) of attribute aniso_U[1][1] in category atom_site.

atom_site.aniso_U12
type: DatatypeProperty
sub property of: atom_siteItem
range: decimal
comment: The [1][2] element of the standard anisotropic atomic displacement matrix U, which appears in the structure-factor term as: T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row.

atom_site.aniso_U12_esd
type: DatatypeProperty
sub property of: atom_siteItem
range: decimal
comment: The standard uncertainty (estimated standard deviation) of attribute aniso_U[1][2] in category atom_site.

atom_site.aniso_U13
type: DatatypeProperty
sub property of: atom_siteItem
range: decimal
comment: The [1][3] element of the standard anisotropic atomic displacement matrix U, which appears in the structure-factor term as: T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row.

atom_site.aniso_U13_esd
type: DatatypeProperty
sub property of: atom_siteItem
range: decimal
comment: The standard uncertainty (estimated standard deviation) of attribute aniso_U[1][3] in category atom_site.

atom_site.aniso_U22
type: DatatypeProperty
sub property of: atom_siteItem
range: decimal
comment: The [2][2] element of the standard anisotropic atomic displacement matrix U, which appears in the structure-factor term as: T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row.

atom_site.aniso_U22_esd
type: DatatypeProperty
sub property of: atom_siteItem
range: decimal
comment: The standard uncertainty (estimated standard deviation) of attribute aniso_U[2][2] in category atom_site.

atom_site.aniso_U23
type: DatatypeProperty
sub property of: atom_siteItem
range: decimal
comment: The [2][3] element of the standard anisotropic atomic displacement matrix U, which appears in the structure-factor term as: T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row.

atom_site.aniso_U23_esd
type: DatatypeProperty
sub property of: atom_siteItem
range: decimal
comment: The standard uncertainty (estimated standard deviation) of attribute aniso_U[2][3] in category atom_site.

atom_site.aniso_U33
type: DatatypeProperty
sub property of: atom_siteItem
range: decimal
comment: The [3][3] element of the standard anisotropic atomic displacement matrix U, which appears in the structure-factor term as: T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row.

atom_site.aniso_U33_esd
type: DatatypeProperty
sub property of: atom_siteItem
range: decimal
comment: The standard uncertainty (estimated standard deviation) of attribute aniso_U[3][3] in category atom_site.

atom_site.aniso_ratio
type: DatatypeProperty
sub property of: atom_siteItem
range: decimal
comment: Ratio of the maximum to minimum principal axes of displacement (thermal) ellipsoids.

atom_site.attached_hydrogens
type: DatatypeProperty
sub property of: atom_siteItem
range: integer
comment: The number of hydrogen atoms attached to the atom at this site excluding any hydrogen atoms for which coordinates (measured or calculated) are given. water oxygen 2 hydroxyl oxygen 1 ammonium nitrogen 4

atom_site.auth_asym_id
type: DatatypeProperty
sub property of: atom_siteItem
range: string
comment: An alternative identifier for attribute label_asym_id in category atom_site that may be provided by an author in order to match the identification used in the publication that describes the structure.

atom_site.auth_atom_id
type: DatatypeProperty
sub property of: atom_siteItem
range: string
comment: An alternative identifier for attribute label_atom_id in category atom_site that may be provided by an author in order to match the identification used in the publication that describes the structure.

atom_site.auth_comp_id
type: DatatypeProperty
sub property of: atom_siteItem
range: string
comment: An alternative identifier for attribute label_comp_id in category atom_site that may be provided by an author in order to match the identification used in the publication that describes the structure.

atom_site.auth_seq_id
type: DatatypeProperty
sub property of: atom_siteItem
range: string
comment: An alternative identifier for attribute label_seq_id in category atom_site that may be provided by an author in order to match the identification used in the publication that describes the structure. Note that this is not necessarily a number, that the values do not have to be positive, and that the value does not have to correspond to the value of attribute label_seq_id in category atom_site. The value of attribute label_seq_id in category atom_site is required to be a sequential list of positive integers. The author may assign values to attribute auth_seq_id in category atom_site in any desired way. For instance, the values may be used to relate this structure to a numbering scheme in a homologous structure, including sequence gaps or insertion codes. Alternatively, a scheme may be used for a truncated polymer that maintains the numbering scheme of the full length polymer. In all cases, the scheme used here must match the scheme used in the publication that describes the structure.

atom_site.calc_attached_atom
type: DatatypeProperty
sub property of: atom_siteItem
range: string
comment: The attribute id in category atom_site of the atom site to which the 'geometry-calculated' atom site is attached.

atom site.calc flag
type: DatatypeProperty
sub property of: atom_siteItem
domain: atom_site
range: DataRange
  one of: d
  one of: calc
  one of: c
  one of: dum
comment: A standard code to signal whether the site coordinates have been determined from the intensities or calculated from the geometry of surrounding sites, or have been assigned dummy values. The abbreviation 'c' may be used in place of 'calc'.

atom_site.chemical_conn_number
type: DatatypeProperty
sub property of: atom_siteItem
range: integer
comment: This data item is a pointer to attribute number in category chemical_conn_atom in the CHEMICAL_CONN_ATOM category.

atom_site.constraints
type: DatatypeProperty
sub property of: atom_siteItem
range: string
comment: A description of the constraints applied to parameters at this site during refinement. See also attribute refinement_flags in category atom_site and attribute ls_number_constraints in category refine. pop=1.0-pop(Zn3)

atom_site.details
type: DatatypeProperty
sub property of: atom_siteItem
range: string
comment: A description of special aspects of this site. See also attribute refinement_flags in category atom_site. Ag/Si disordered

atom_site.disorder_assembly
type: DatatypeProperty
sub property of: atom_siteItem
range: string
comment: A code which identifies a cluster of atoms that show long-range positional disorder but are locally ordered. Within each such cluster of atoms, attribute disorder_group in category atom_site is used to identify the sites that are simultaneously occupied. This field is only needed if there is more than one cluster of disordered atoms showing independent local order. *** This data item would not in general be used in a macromolecular data block. ***

atom_site.disorder_group
type: DatatypeProperty
sub property of: atom_siteItem
range: string
comment: A code which identifies a group of positionally disordered atom sites that are locally simultaneously occupied. Atoms that are positionally disordered over two or more sites (e.g. the hydrogen atoms of a methyl group that exists in two orientations) can be assigned to two or more groups. Sites belonging to the same group are simultaneously occupied, but those belonging to different groups are not. A minus prefix (e.g. '-1') is used to indicate sites disordered about a special position. *** This data item would not in general be used in a macromolecular data block. ***

atom_site.footnote_id
type: DatatypeProperty
sub property of: atom_siteItem
range: string
comment: The value of attribute footnote_id in category atom_site must match an ID specified by attribute id in category atom_sites_footnote in the ATOM_SITES_FOOTNOTE list.

atom_site.fract_x
type: DatatypeProperty
sub property of: atom_siteItem
range: decimal
comment: The x coordinate of the atom-site position specified as a fraction of attribute length_a in category cell.

atom_site.fract_x_esd
type: DatatypeProperty
sub property of: atom_siteItem
range: decimal
comment: The standard uncertainty (estimated standard deviation) of attribute fract_x in category atom_site.

atom_site.fract_y
type: DatatypeProperty
sub property of: atom_siteItem
range: decimal
comment: The y coordinate of the atom-site position specified as a fraction of attribute length_b in category cell.

atom_site.fract_y_esd
type: DatatypeProperty
sub property of: atom_siteItem
range: decimal
comment: The standard uncertainty (estimated standard deviation) of attribute fract_y in category atom_site.

atom_site.fract_z
type: DatatypeProperty
sub property of: atom_siteItem
range: decimal
comment: The z coordinate of the atom-site position specified as a fraction of attribute length_c in category cell.

atom_site.fract_z_esd
type: DatatypeProperty
sub property of: atom_siteItem
range: decimal
comment: The standard uncertainty (estimated standard deviation) of attribute fract_z in category atom_site.

atom site.group PDB
type: DatatypeProperty
sub property of: atom_siteItem
domain: atom_site
range: DataRange
  one of: ATOM
  one of: HETATM
comment: The group of atoms to which the atom site belongs. This data item is provided for compatibility with the original Protein Data Bank format, and only for that purpose.

atom_site.label_alt_id
type: DatatypeProperty
sub property of: atom_siteItem
range: string
comment: A component of the identifier for this atom site. For further details, see the definition of the ATOM_SITE_ALT category. This data item is a pointer to attribute id in category atom_sites_alt in the ATOM_SITES_ALT category.

atom_site.label_asym_id
type: DatatypeProperty
sub property of: atom_siteItem
range: string
comment: A component of the identifier for this atom site. For further details, see the definition of the STRUCT_ASYM category. This data item is a pointer to attribute id in category struct_asym in the STRUCT_ASYM category.

atom_site.label_atom_id
type: DatatypeProperty
sub property of: atom_siteItem
range: string
comment: A component of the identifier for this atom site. This data item is a pointer to attribute atom_id in category chem_comp_atom in the CHEM_COMP_ATOM category.

atom_site.label_comp_id
type: DatatypeProperty
sub property of: atom_siteItem
range: string
comment: A component of the identifier for this atom site. This data item is a pointer to attribute id in category chem_comp in the CHEM_COMP category.

atom_site.label_entity_id
type: DatatypeProperty
sub property of: atom_siteItem
range: string
comment: This data item is a pointer to attribute id in category entity in the ENTITY category.

atom_site.label_seq_id
type: DatatypeProperty
sub property of: atom_siteItem
range: integer
comment: This data item is a pointer to attribute num in category entity_poly_seq in the ENTITY_POLY_SEQ category.

atom_site.occupancy
type: DatatypeProperty
sub property of: atom_siteItem
range: decimal
comment: The fraction of the atom type present at this site. The sum of the occupancies of all the atom types at this site may not significantly exceed 1.0 unless it is a dummy site.

atom_site.occupancy_esd
type: DatatypeProperty
sub property of: atom_siteItem
range: decimal
comment: The standard uncertainty (estimated standard deviation) of attribute occupancy in category atom_site.

atom_site.pdbx_PDB_atom_name
type: DatatypeProperty
sub property of: atom_siteItem
range: string
comment: PDB atom name.

atom_site.pdbx_PDB_ins_code
type: DatatypeProperty
sub property of: atom_siteItem
range: string
comment: PDB insertion code.

atom_site.pdbx_PDB_model_num
type: DatatypeProperty
sub property of: atom_siteItem
range: integer
comment: PDB model number.

atom_site.pdbx_PDB_residue_name
type: DatatypeProperty
sub property of: atom_siteItem
range: string
comment: PDB residue name.

atom_site.pdbx_PDB_residue_no
type: DatatypeProperty
sub property of: atom_siteItem
range: string
comment: PDB residue number.

atom_site.pdbx_PDB_strand_id
type: DatatypeProperty
sub property of: atom_siteItem
range: string
comment: PDB strand id.

atom_site.pdbx_auth_alt_id
type: DatatypeProperty
sub property of: atom_siteItem
range: string
comment: Author's alternate location identifier.

atom_site.pdbx_auth_atom_name
type: DatatypeProperty
sub property of: atom_siteItem
range: string
comment: Author's atom name.

atom_site.pdbx_formal_charge
type: DatatypeProperty
sub property of: atom_siteItem
range: integer
comment: The net integer charge assigned to this atom. This is the formal charge assignment normally found in chemical diagrams. for an ammonium nitrogen 1 for a chloride ion -1

atom_site.pdbx_ncs_dom_id
type: DatatypeProperty
sub property of: atom_siteItem
range: string
comment: The NCS domain to which the atom position is assigned. The NCS group is defined in category struct_ncs_dom. This item is a reference to attribute id in category struct_ncs_dom.

atom_site.pdbx_tls_group_id
type: DatatypeProperty
sub property of: atom_siteItem
range: string
comment: The TLS group to which the atom position is assigned. The TLS group is defined in category pdbx_refine_tls. This item is a reference to attribute id in category pdbx_refine_tls.

atom site.refinement flags
type: DatatypeProperty
sub property of: atom_siteItem
domain: atom_site
range: DataRange
  one of: S
  one of: G
  one of: R
  one of: D
  one of: T
  one of: U
  one of: P
comment: A concatenated series of single-letter codes which indicate the refinement restraints or constraints applied to this site. This item should not be used. It has been replaced by attribute refinement_flags_posn in category atom_site, *_adp and *_occupancy. It is retained in this dictionary only to provide compatibility with old CIFs.

atom site.refinement flags adp
type: DatatypeProperty
sub property of: atom_siteItem
domain: atom_site
range: DataRange
  one of: T
  one of: U
  one of: TU
comment: A code which indicates the refinement restraints or constraints applied to the atomic displacement parameters of this site.

atom site.refinement flags occupancy
type: DatatypeProperty
sub property of: atom_siteItem
domain: atom_site
range: DataRange
  one of: P
comment: A code which indicates that refinement restraints or constraints were applied to the occupancy of this site.

atom site.refinement flags posn
type: DatatypeProperty
sub property of: atom_siteItem
domain: atom_site
range: DataRange
  one of: D
  one of: G
  one of: R
  one of: S
  one of: DG
  one of: DR
  one of: DS
  one of: GR
  one of: GS
  one of: RS
  one of: DGR
  one of: DGS
  one of: DRS
  one of: GRS
  one of: DGRS
comment: A code which indicates the refinement restraints or constraints applied to the positional coordinates of this site.

atom_site.restraints
type: DatatypeProperty
sub property of: atom_siteItem
range: string
comment: A description of restraints applied to specific parameters at this site during refinement. See also attribute refinement_flags in category atom_site and attribute ls_number_restraints in category refine. restrained to planar ring

atom_site.symmetry_multiplicity
type: DatatypeProperty
sub property of: atom_siteItem
range: integer
comment: The multiplicity of a site due to the space-group symmetry as is given in International Tables for Crystallography Vol. A (2002).

atom site.thermal displace type
type: DatatypeProperty
sub property of: atom_siteItem
domain: atom_site
range: DataRange
  one of: Uani
  one of: Uiso
  one of: Uovl
  one of: Umpe
  one of: Bani
  one of: Biso
  one of: Bovl
comment: A standard code used to describe the type of atomic displacement parameters used for the site.

atom_site.type_symbol
type: DatatypeProperty
sub property of: atom_siteItem
range: string
comment: This data item is a pointer to attribute symbol in category atom_type in the ATOM_TYPE category.

atom_site.id
type: DatatypeProperty
sub property of: atom_siteItem
range: string
comment: The value of attribute id in category atom_site must uniquely identify a record in the ATOM_SITE list. Note that this item need not be a number; it can be any unique identifier. This data item was introduced to provide compatibility between small-molecule and macromolecular CIFs. In a small-molecule CIF, _atom_site_label is the identifier for the atom. In a macromolecular CIF, the atom identifier is the aggregate of _atom_site.label_alt_id, _atom_site.label_asym_id, _atom_site.label_atom_id, _atom_site.label_comp_id and attribute label_seq_id in category atom_site. For the two types of files to be compatible, a formal identifier for the category had to be introduced that was independent of the different modes of identifying the atoms. For compatibility with older CIFs, _atom_site_label is aliased to attribute id in category atom_site. 5 C12 Ca3g28 Fe3+17 H*251 boron2a C_a_phe_83_a_0 Zn_Zn_301_A_0

atom_site_anisotrop
type: Class
comment: Data items in the ATOM_SITE_ANISOTROP category record details about anisotropic displacement parameters. If the ATOM_SITE_ANISOTROP category is used for storing these data, the corresponding ATOM_SITE data items are not used. Example 1 - based on NDB structure BDL005 of Holbrook, Dickerson & Kim [Acta Cryst. (1985), B41, 255-262]. <PDBx:atom_site_anisotropCategory> <PDBx:atom_site_anisotrop id="1"> <PDBx:U11>8642</PDBx:U11> <PDBx:U12>4866</PDBx:U12> <PDBx:U13>7299</PDBx:U13> <PDBx:U22>-342</PDBx:U22> <PDBx:U23>-258</PDBx:U23> <PDBx:U33>-1427</PDBx:U33> <PDBx:type_symbol>O</PDBx:type_symbol> </PDBx:atom_site_anisotrop> <PDBx:atom_site_anisotrop id="2"> <PDBx:U11>5174</PDBx:U11> <PDBx:U12>4871</PDBx:U12> <PDBx:U13>6243</PDBx:U13> <PDBx:U22>-1885</PDBx:U22> <PDBx:U23>-2051</PDBx:U23> <PDBx:U33>-1377</PDBx:U33> <PDBx:type_symbol>C</PDBx:type_symbol> </PDBx:atom_site_anisotrop> <PDBx:atom_site_anisotrop id="3"> <PDBx:U11>6202</PDBx:U11> <PDBx:U12>5020</PDBx:U12> <PDBx:U13>4395</PDBx:U13> <PDBx:U22>-1130</PDBx:U22> <PDBx:U23>-556</PDBx:U23> <PDBx:U33>-632</PDBx:U33> <PDBx:type_symbol>C</PDBx:type_symbol> </PDBx:atom_site_anisotrop> <PDBx:atom_site_anisotrop id="4"> <PDBx:U11>4224</PDBx:U11> <PDBx:U12>4700</PDBx:U12> <PDBx:U13>5046</PDBx:U13> <PDBx:U22>1105</PDBx:U22> <PDBx:U23>-161</PDBx:U23> <PDBx:U33>345</PDBx:U33> <PDBx:type_symbol>O</PDBx:type_symbol> </PDBx:atom_site_anisotrop> <PDBx:atom_site_anisotrop id="5"> <PDBx:U11>8684</PDBx:U11> <PDBx:U12>4688</PDBx:U12> <PDBx:U13>4171</PDBx:U13> <PDBx:U22>-1850</PDBx:U22> <PDBx:U23>-433</PDBx:U23> <PDBx:U33>-292</PDBx:U33> <PDBx:type_symbol>C</PDBx:type_symbol> </PDBx:atom_site_anisotrop> <PDBx:atom_site_anisotrop id="6"> <PDBx:U11>11226</PDBx:U11> <PDBx:U12>5255</PDBx:U12> <PDBx:U13>3532</PDBx:U13> <PDBx:U22>-341</PDBx:U22> <PDBx:U23>2685</PDBx:U23> <PDBx:U33>1328</PDBx:U33> <PDBx:type_symbol>O</PDBx:type_symbol> </PDBx:atom_site_anisotrop> <PDBx:atom_site_anisotrop id="7"> <PDBx:U11>10214</PDBx:U11> <PDBx:U12>2428</PDBx:U1…
subclass of: Class
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  intersection of: Restriction
    on property: atom_site_anisotrop.B11
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    max cardinality: 1
  intersection of: Restriction
    on property: atom_site_anisotrop.B11_esd
    min cardinality: 0
  intersection of: Restriction
    on property: atom_site_anisotrop.B11_esd
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  intersection of: Restriction
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  intersection of: Restriction
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  intersection of: Restriction
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    on property: atom_site_anisotrop.B13_esd
    max cardinality: 1
  intersection of: Restriction
    on property: atom_site_anisotrop.B22
    min cardinality: 0
  intersection of: Restriction
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    on property: atom_site_anisotrop.B22_esd
    min cardinality: 0
  intersection of: Restriction
    on property: atom_site_anisotrop.B22_esd
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  intersection of: Restriction
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    min cardinality: 0
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atom_site_anisotropCategory
type: InverseFunctionalProperty
comment: This property indicates that datablock has a category element atom_site_anisotrop.
sub property of: hasCategoryElement
range: atom_site_anisotrop

atom_site_anisotropItem
type: DatatypeProperty
comment: Abstract Datatype property for atom_site_anisotrop items.
sub property of: categoryItem
domain: atom_site_anisotrop

reference_to_atom_site_anisotrop
type: ObjectProperty
comment: cross-reference to atom_site_anisotrop
sub property of: reference to
range: atom_site_anisotrop

atom_site_anisotrop.B11
type: DatatypeProperty
sub property of: atom_site_anisotropItem
range: decimal
comment: The [1][1] element of the anisotropic atomic displacement matrix B, which appears in the structure-factor term as: T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred.

atom_site_anisotrop.B11_esd
type: DatatypeProperty
sub property of: atom_site_anisotropItem
range: decimal
comment: The standard uncertainty (estimated standard deviation) of attribute B[1][1] in category atom_site_anisotrop.

atom_site_anisotrop.B12
type: DatatypeProperty
sub property of: atom_site_anisotropItem
range: decimal
comment: The [1][2] element of the anisotropic atomic displacement matrix B, which appears in the structure-factor term as: T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred.

atom_site_anisotrop.B12_esd
type: DatatypeProperty
sub property of: atom_site_anisotropItem
range: decimal
comment: The standard uncertainty (estimated standard deviation) of attribute B[1][2] in category atom_site_anisotrop.

atom_site_anisotrop.B13
type: DatatypeProperty
sub property of: atom_site_anisotropItem
range: decimal
comment: The [1][3] element of the anisotropic atomic displacement matrix B, which appears in the structure-factor term as: T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred.

atom_site_anisotrop.B13_esd
type: DatatypeProperty
sub property of: atom_site_anisotropItem
range: decimal
comment: The standard uncertainty (estimated standard deviation) of attribute B[1][3] in category atom_site_anisotrop.

atom_site_anisotrop.B22
type: DatatypeProperty
sub property of: atom_site_anisotropItem
range: decimal
comment: The [2][2] element of the anisotropic atomic displacement matrix B, which appears in the structure-factor term as: T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred.

atom_site_anisotrop.B22_esd
type: DatatypeProperty
sub property of: atom_site_anisotropItem
range: decimal
comment: The standard uncertainty (estimated standard deviation) of attribute B[2][2] in category atom_site_anisotrop.

atom_site_anisotrop.B23
type: DatatypeProperty
sub property of: atom_site_anisotropItem
range: decimal
comment: The [2][3] element of the anisotropic atomic displacement matrix B, which appears in the structure-factor term as: T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred.

atom_site_anisotrop.B23_esd
type: DatatypeProperty
sub property of: atom_site_anisotropItem
range: decimal
comment: The standard uncertainty (estimated standard deviation) of attribute B[2][3] in category atom_site_anisotrop.

atom_site_anisotrop.B33
type: DatatypeProperty
sub property of: atom_site_anisotropItem
range: decimal
comment: The [3][3] element of the anisotropic atomic displacement matrix B, which appears in the structure-factor term as: T = exp{-1/4 sum~i~[sum~j~(B^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row. The IUCr Commission on Nomenclature recommends against the use of B for reporting atomic displacement parameters. U, being directly proportional to B, is preferred.

atom_site_anisotrop.B33_esd
type: DatatypeProperty
sub property of: atom_site_anisotropItem
range: decimal
comment: The standard uncertainty (estimated standard deviation) of attribute B[3][3] in category atom_site_anisotrop.

atom_site_anisotrop.U11
type: DatatypeProperty
sub property of: atom_site_anisotropItem
range: decimal
comment: The [1][1] element of the standard anisotropic atomic displacement matrix U, which appears in the structure-factor term as: T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row.

atom_site_anisotrop.U11_esd
type: DatatypeProperty
sub property of: atom_site_anisotropItem
range: decimal
comment: The standard uncertainty (estimated standard deviation) of attribute U[1][1] in category atom_site_anisotrop.

atom_site_anisotrop.U12
type: DatatypeProperty
sub property of: atom_site_anisotropItem
range: decimal
comment: The [1][2] element of the standard anisotropic atomic displacement matrix U, which appears in the structure-factor term as: T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row.

atom_site_anisotrop.U12_esd
type: DatatypeProperty
sub property of: atom_site_anisotropItem
range: decimal
comment: The standard uncertainty (estimated standard deviation) of attribute U[1][2] in category atom_site_anisotrop.

atom_site_anisotrop.U13
type: DatatypeProperty
sub property of: atom_site_anisotropItem
range: decimal
comment: The [1][3] element of the standard anisotropic atomic displacement matrix U, which appears in the structure-factor term as: T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row.

atom_site_anisotrop.U13_esd
type: DatatypeProperty
sub property of: atom_site_anisotropItem
range: decimal
comment: The standard uncertainty (estimated standard deviation) of attribute U[1][3] in category atom_site_anisotrop.

atom_site_anisotrop.U22
type: DatatypeProperty
sub property of: atom_site_anisotropItem
range: decimal
comment: The [2][2] element of the standard anisotropic atomic displacement matrix U, which appears in the structure-factor term as: T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row.

atom_site_anisotrop.U22_esd
type: DatatypeProperty
sub property of: atom_site_anisotropItem
range: decimal
comment: The standard uncertainty (estimated standard deviation) of attribute U[2][2] in category atom_site_anisotrop.

atom_site_anisotrop.U23
type: DatatypeProperty
sub property of: atom_site_anisotropItem
range: decimal
comment: The [2][3] element of the standard anisotropic atomic displacement matrix U, which appears in the structure-factor term as: T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row.

atom_site_anisotrop.U23_esd
type: DatatypeProperty
sub property of: atom_site_anisotropItem
range: decimal
comment: The standard uncertainty (estimated standard deviation) of attribute U[2][3] in category atom_site_anisotrop.

atom_site_anisotrop.U33
type: DatatypeProperty
sub property of: atom_site_anisotropItem
range: decimal
comment: The [3][3] element of the standard anisotropic atomic displacement matrix U, which appears in the structure-factor term as: T = exp{-2 pi^2^ sum~i~[sum~j~(U^ij^ h~i~ h~j~ a*~i~ a*~j~)]} h = the Miller indices a* = the reciprocal space cell lengths These matrix elements may appear with atomic coordinates in the ATOM_SITE category, or they may appear in the separate ATOM_SITE_ANISOTROP category, but they may not appear in both places. Similarly, anisotropic displacements may appear as either B's or U's, but not as both. The unique elements of the real symmetric matrix are entered by row.

atom_site_anisotrop.U33_esd
type: DatatypeProperty
sub property of: atom_site_anisotropItem
range: decimal
comment: The standard uncertainty (estimated standard deviation) of attribute U[3][3] in category atom_site_anisotrop.

atom_site_anisotrop.pdbx_PDB_ins_code
type: DatatypeProperty
sub property of: atom_site_anisotropItem
range: string
comment: Pointer to attribute pdbx_PDB_ins_code in category atom_site

atom_site_anisotrop.pdbx_auth_alt_id
type: DatatypeProperty
sub property of: atom_site_anisotropItem
range: string
comment: Pointer to attribute pdbx_auth_alt_id in category atom_site.

atom_site_anisotrop.pdbx_auth_asym_id
type: DatatypeProperty
sub property of: atom_site_anisotropItem
range: string
comment: Pointer to attribute auth_asym_id in category atom_site

atom_site_anisotrop.pdbx_auth_atom_id
type: DatatypeProperty
sub property of: atom_site_anisotropItem
range: string
comment: Pointer to attribute auth_atom_id in category atom_site

atom_site_anisotrop.pdbx_auth_comp_id
type: DatatypeProperty
sub property of: atom_site_anisotropItem
range: string
comment: Pointer to attribute auth_comp_id in category atom_site

atom_site_anisotrop.pdbx_auth_seq_id
type: DatatypeProperty
sub property of: atom_site_anisotropItem
range: string
comment: Pointer to attribute auth_seq_id in category atom_site

atom_site_anisotrop.pdbx_label_alt_id
type: DatatypeProperty
sub property of: atom_site_anisotropItem
range: string
comment: Pointer to attribute label_alt_id in category atom_site.

atom_site_anisotrop.pdbx_label_asym_id
type: DatatypeProperty
sub property of: atom_site_anisotropItem
range: string
comment: Pointer to attribute label_asym_id in category atom_site

atom_site_anisotrop.pdbx_label_atom_id
type: DatatypeProperty
sub property of: atom_site_anisotropItem
range: string
comment: Pointer to attribute label_atom_id in category atom_site

atom_site_anisotrop.pdbx_label_comp_id
type: DatatypeProperty
sub property of: atom_site_anisotropItem
range: string
comment: Pointer to attribute label_comp_id in category atom_site

atom_site_anisotrop.pdbx_label_seq_id
type: DatatypeProperty
sub property of: atom_site_anisotropItem
range: integer
comment: Pointer to attribute label_seq_id in category atom_site

atom_site_anisotrop.ratio
type: DatatypeProperty
sub property of: atom_site_anisotropItem
range: decimal
comment: Ratio of the maximum to minimum principal axes of displacement (thermal) ellipsoids.

atom_site_anisotrop.type_symbol
type: DatatypeProperty
sub property of: atom_site_anisotropItem
range: string
comment: This data item is a pointer to attribute symbol in category atom_type in the ATOM_TYPE category.

atom_site_anisotrop.id
type: DatatypeProperty
sub property of: atom_site_anisotropItem
range: string
comment: This data item is a pointer to attribute id in category atom_site in the ATOM_SITE category.

atom_sites
type: Class
comment: Data items in the ATOM_SITES category record details about the crystallographic cell and cell transformations, which are common to all atom sites. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:atom_sitesCategory> <PDBx:atom_sites entry_id="5HVP"> <PDBx:Cartn_transf_matrix11>58.39</PDBx:Cartn_transf_matrix11> <PDBx:Cartn_transf_matrix12>0.00</PDBx:Cartn_transf_matrix12> <PDBx:Cartn_transf_matrix13>0.00</PDBx:Cartn_transf_matrix13> <PDBx:Cartn_transf_matrix21>0.00</PDBx:Cartn_transf_matrix21> <PDBx:Cartn_transf_matrix22>86.70</PDBx:Cartn_transf_matrix22> <PDBx:Cartn_transf_matrix23>0.00</PDBx:Cartn_transf_matrix23> <PDBx:Cartn_transf_matrix31>0.00</PDBx:Cartn_transf_matrix31> <PDBx:Cartn_transf_matrix32>0.00</PDBx:Cartn_transf_matrix32> <PDBx:Cartn_transf_matrix33>46.27</PDBx:Cartn_transf_matrix33> <PDBx:Cartn_transf_vector1>0.00</PDBx:Cartn_transf_vector1> <PDBx:Cartn_transf_vector2>0.00</PDBx:Cartn_transf_vector2> <PDBx:Cartn_transf_vector3>0.00</PDBx:Cartn_transf_vector3> <PDBx:Cartn_transform_axes>c along z, astar along x, b along y</PDBx:Cartn_transform_axes> </PDBx:atom_sites> </PDBx:atom_sitesCategory>
subclass of: Class
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    min cardinality: 0
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    max cardinality: 1
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    on property: atom_sites.Cartn_transf_matrix12
    min cardinality: 0
  intersection of: Restriction
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    max cardinality: 1
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    min cardinality: 0
  intersection of: Restriction
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    max cardinality: 1
  intersection of: Restriction
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    min cardinality: 0
  intersection of: Restriction
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    max cardinality: 1
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    min cardinality: 0
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    max cardinality: 1
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    min cardinality: 0
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    max cardinality: 1
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    min cardinality: 0
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    max cardinality: 1
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    min cardinality: 0
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    min cardinality: 0
  intersection of: Restriction
    on property: atom_sites.fract_transf_matrix31
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    min cardinality: 0
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    on property: atom_sites.fract_transf_matrix32
    max cardinality: 1
  intersection of: Restriction
    on property: atom_sites.fract_transf_matrix33
    min cardinality: 0
  intersection of: Restriction
    on property: atom_sites.fract_transf_matrix33
    max cardinality: 1
  intersection of: Restriction
    on property: atom_sites.fract_transf_vector1
    min cardinality: 0
  intersection of: Restriction
    on property: atom_sites.fract_transf_vector1
    max cardinality: 1
  intersection of: Restriction
    on property: atom_sites.fract_transf_vector2
    min cardinality: 0
  intersection of: Restriction
    on property: atom_sites.fract_transf_vector2
    max cardinality: 1
  intersection of: Restriction
    on property: atom_sites.fract_transf_vector3
    min cardinality: 0
  intersection of: Restriction
    on property: atom_sites.fract_transf_vector3
    max cardinality: 1
  intersection of: Restriction
    on property: atom sites.solution hydrogens
    min cardinality: 0
  intersection of: Restriction
    on property: atom sites.solution hydrogens
    max cardinality: 1
  intersection of: Restriction
    on property: atom sites.solution primary
    min cardinality: 0
  intersection of: Restriction
    on property: atom sites.solution primary
    max cardinality: 1
  intersection of: Restriction
    on property: atom sites.solution secondary
    min cardinality: 0
  intersection of: Restriction
    on property: atom sites.solution secondary
    max cardinality: 1
  intersection of: Restriction
    on property: atom_sites.special_details
    min cardinality: 0
  intersection of: Restriction
    on property: atom_sites.special_details
    max cardinality: 1
  intersection of: Restriction
    on property: atom_sites.entry_id
    cardinality: 1

atom_sitesCategory
type: InverseFunctionalProperty
comment: This property indicates that datablock has a category element atom_sites.
sub property of: hasCategoryElement
range: atom_sites

atom_sitesItem
type: DatatypeProperty
comment: Abstract Datatype property for atom_sites items.
sub property of: categoryItem
domain: atom_sites

reference_to_atom_sites
type: ObjectProperty
comment: cross-reference to atom_sites
sub property of: reference to
range: atom_sites

atom_sites.Cartn_transf_matrix11
type: DatatypeProperty
sub property of: atom_sitesItem
range: decimal
comment: The [1][1] element of the 3x3 matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates in the same category. The axial alignments of this transformation are described in attribute Cartn_transform_axes. in category atom_sites The 3x1 translation is defined in attribute Cartn_transf_vector[]. in category atom_sites |x'| |11 12 13| |x| |1| |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2| |z'| |31 32 33| |z| |3|

atom_sites.Cartn_transf_matrix12
type: DatatypeProperty
sub property of: atom_sitesItem
range: decimal
comment: The [1][2] element of the 3x3 matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates in the same category. The axial alignments of this transformation are described in attribute Cartn_transform_axes. in category atom_sites The 3x1 translation is defined in attribute Cartn_transf_vector[]. in category atom_sites |x'| |11 12 13| |x| |1| |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2| |z'| |31 32 33| |z| |3|

atom_sites.Cartn_transf_matrix13
type: DatatypeProperty
sub property of: atom_sitesItem
range: decimal
comment: The [1][3] element of the 3x3 matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates in the same category. The axial alignments of this transformation are described in attribute Cartn_transform_axes. in category atom_sites The 3x1 translation is defined in attribute Cartn_transf_vector[]. in category atom_sites |x'| |11 12 13| |x| |1| |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2| |z'| |31 32 33| |z| |3|

atom_sites.Cartn_transf_matrix21
type: DatatypeProperty
sub property of: atom_sitesItem
range: decimal
comment: The [2][1] element of the 3x3 matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates in the same category. The axial alignments of this transformation are described in attribute Cartn_transform_axes. in category atom_sites The 3x1 translation is defined in attribute Cartn_transf_vector[]. in category atom_sites |x'| |11 12 13| |x| |1| |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2| |z'| |31 32 33| |z| |3|

atom_sites.Cartn_transf_matrix22
type: DatatypeProperty
sub property of: atom_sitesItem
range: decimal
comment: The [2][2] element of the 3x3 matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates in the same category. The axial alignments of this transformation are described in attribute Cartn_transform_axes. in category atom_sites The 3x1 translation is defined in attribute Cartn_transf_vector[]. in category atom_sites |x'| |11 12 13| |x| |1| |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2| |z'| |31 32 33| |z| |3|

atom_sites.Cartn_transf_matrix23
type: DatatypeProperty
sub property of: atom_sitesItem
range: decimal
comment: The [2][3] element of the 3x3 matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates in the same category. The axial alignments of this transformation are described in attribute Cartn_transform_axes. in category atom_sites The 3x1 translation is defined in attribute Cartn_transf_vector[]. in category atom_sites |x'| |11 12 13| |x| |1| |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2| |z'| |31 32 33| |z| |3|

atom_sites.Cartn_transf_matrix31
type: DatatypeProperty
sub property of: atom_sitesItem
range: decimal
comment: The [3][1] element of the 3x3 matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates in the same category. The axial alignments of this transformation are described in attribute Cartn_transform_axes. in category atom_sites The 3x1 translation is defined in attribute Cartn_transf_vector[]. in category atom_sites |x'| |11 12 13| |x| |1| |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2| |z'| |31 32 33| |z| |3|

atom_sites.Cartn_transf_matrix32
type: DatatypeProperty
sub property of: atom_sitesItem
range: decimal
comment: The [3][2] element of the 3x3 matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates in the same category. The axial alignments of this transformation are described in attribute Cartn_transform_axes. in category atom_sites The 3x1 translation is defined in attribute Cartn_transf_vector[]. in category atom_sites |x'| |11 12 13| |x| |1| |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2| |z'| |31 32 33| |z| |3|

atom_sites.Cartn_transf_matrix33
type: DatatypeProperty
sub property of: atom_sitesItem
range: decimal
comment: The [3][3] element of the 3x3 matrix used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates in the same category. The axial alignments of this transformation are described in attribute Cartn_transform_axes. in category atom_sites The 3x1 translation is defined in attribute Cartn_transf_vector[]. in category atom_sites |x'| |11 12 13| |x| |1| |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2| |z'| |31 32 33| |z| |3|

atom_sites.Cartn_transf_vector1
type: DatatypeProperty
sub property of: atom_sitesItem
range: decimal
comment: The [1] element of the three-element vector used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates in the same category. The axial alignments of this transformation are described in attribute Cartn_transform_axes. in category atom_sites The rotation matrix is defined in attribute Cartn_transf_matrix[][]. in category atom_sites |x'| |11 12 13| |x| |1| |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2| |z'| |31 32 33| |z| |3|

atom_sites.Cartn_transf_vector2
type: DatatypeProperty
sub property of: atom_sitesItem
range: decimal
comment: The [2] element of the three-element vector used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates in the same category. The axial alignments of this transformation are described in attribute Cartn_transform_axes. in category atom_sites The rotation matrix is defined in attribute Cartn_transf_matrix[][]. in category atom_sites |x'| |11 12 13| |x| |1| |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2| |z'| |31 32 33| |z| |3|

atom_sites.Cartn_transf_vector3
type: DatatypeProperty
sub property of: atom_sitesItem
range: decimal
comment: The [3] element of the three-element vector used to transform fractional coordinates in the ATOM_SITE category to Cartesian coordinates in the same category. The axial alignments of this transformation are described in attribute Cartn_transform_axes. in category atom_sites The rotation matrix is defined in attribute Cartn_transf_matrix[][]. in category atom_sites |x'| |11 12 13| |x| |1| |y'|~Cartesian~ = |21 22 23| |y|~fractional~ + |2| |z'| |31 32 33| |z| |3|

atom_sites.Cartn_transform_axes
type: DatatypeProperty
sub property of: atom_sitesItem
range: string
comment: A description of the relative alignment of the crystal cell axes to the Cartesian orthogonal axes as applied in the transformation matrix attribute Cartn_transf_matrix[][] in category atom_sites. a parallel to x; b in the plane of y and z

atom_sites.fract_transf_matrix11
type: DatatypeProperty
sub property of: atom_sitesItem
range: decimal
comment: The [1][1] element of the 3x3 matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates in the same category. The axial alignments of this transformation are described in attribute Cartn_transform_axes. in category atom_sites The 3x1 translation is defined in attribute fract_transf_vector[]. in category atom_sites |x'| |11 12 13| |x| |1| |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2| |z'| |31 32 33| |z| |3|

atom_sites.fract_transf_matrix12
type: DatatypeProperty
sub property of: atom_sitesItem
range: decimal
comment: The [1][2] element of the 3x3 matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates in the same category. The axial alignments of this transformation are described in attribute Cartn_transform_axes. in category atom_sites The 3x1 translation is defined in attribute fract_transf_vector[]. in category atom_sites |x'| |11 12 13| |x| |1| |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2| |z'| |31 32 33| |z| |3|

atom_sites.fract_transf_matrix13
type: DatatypeProperty
sub property of: atom_sitesItem
range: decimal
comment: The [1][3] element of the 3x3 matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates in the same category. The axial alignments of this transformation are described in attribute Cartn_transform_axes. in category atom_sites The 3x1 translation is defined in attribute fract_transf_vector[]. in category atom_sites |x'| |11 12 13| |x| |1| |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2| |z'| |31 32 33| |z| |3|

atom_sites.fract_transf_matrix21
type: DatatypeProperty
sub property of: atom_sitesItem
range: decimal
comment: The [2][1] element of the 3x3 matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates in the same category. The axial alignments of this transformation are described in attribute Cartn_transform_axes. in category atom_sites The 3x1 translation is defined in attribute fract_transf_vector[]. in category atom_sites |x'| |11 12 13| |x| |1| |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2| |z'| |31 32 33| |z| |3|

atom_sites.fract_transf_matrix22
type: DatatypeProperty
sub property of: atom_sitesItem
range: decimal
comment: The [2][2] element of the 3x3 matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates in the same category. The axial alignments of this transformation are described in attribute Cartn_transform_axes. in category atom_sites The 3x1 translation is defined in attribute fract_transf_vector[]. in category atom_sites |x'| |11 12 13| |x| |1| |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2| |z'| |31 32 33| |z| |3|

atom_sites.fract_transf_matrix23
type: DatatypeProperty
sub property of: atom_sitesItem
range: decimal
comment: The [2][3] element of the 3x3 matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates in the same category. The axial alignments of this transformation are described in attribute Cartn_transform_axes. in category atom_sites The 3x1 translation is defined in attribute fract_transf_vector[]. in category atom_sites |x'| |11 12 13| |x| |1| |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2| |z'| |31 32 33| |z| |3|

atom_sites.fract_transf_matrix31
type: DatatypeProperty
sub property of: atom_sitesItem
range: decimal
comment: The [3][1] element of the 3x3 matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates in the same category. The axial alignments of this transformation are described in attribute Cartn_transform_axes. in category atom_sites The 3x1 translation is defined in attribute fract_transf_vector[]. in category atom_sites |x'| |11 12 13| |x| |1| |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2| |z'| |31 32 33| |z| |3|

atom_sites.fract_transf_matrix32
type: DatatypeProperty
sub property of: atom_sitesItem
range: decimal
comment: The [3][2] element of the 3x3 matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates in the same category. The axial alignments of this transformation are described in attribute Cartn_transform_axes. in category atom_sites The 3x1 translation is defined in attribute fract_transf_vector[]. in category atom_sites |x'| |11 12 13| |x| |1| |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2| |z'| |31 32 33| |z| |3|

atom_sites.fract_transf_matrix33
type: DatatypeProperty
sub property of: atom_sitesItem
range: decimal
comment: The [3][3] element of the 3x3 matrix used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates in the same category. The axial alignments of this transformation are described in attribute Cartn_transform_axes. in category atom_sites The 3x1 translation is defined in attribute fract_transf_vector[]. in category atom_sites |x'| |11 12 13| |x| |1| |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2| |z'| |31 32 33| |z| |3|

atom_sites.fract_transf_vector1
type: DatatypeProperty
sub property of: atom_sitesItem
range: decimal
comment: The [1] element of the three-element vector used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates in the same category. The axial alignments of this transformation are described in attribute Cartn_transform_axes. in category atom_sites The 3x3 rotation is defined in attribute fract_transf_matrix[][]. in category atom_sites |x'| |11 12 13| |x| |1| |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2| |z'| |31 32 33| |z| |3|

atom_sites.fract_transf_vector2
type: DatatypeProperty
sub property of: atom_sitesItem
range: decimal
comment: The [2] element of the three-element vector used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates in the same category. The axial alignments of this transformation are described in attribute Cartn_transform_axes. in category atom_sites The 3x3 rotation is defined in attribute fract_transf_matrix[][]. in category atom_sites |x'| |11 12 13| |x| |1| |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2| |z'| |31 32 33| |z| |3|

atom_sites.fract_transf_vector3
type: DatatypeProperty
sub property of: atom_sitesItem
range: decimal
comment: The [3] element of the three-element vector used to transform Cartesian coordinates in the ATOM_SITE category to fractional coordinates in the same category. The axial alignments of this transformation are described in attribute Cartn_transform_axes. in category atom_sites The 3x3 rotation is defined in attribute fract_transf_matrix[][]. in category atom_sites |x'| |11 12 13| |x| |1| |y'|~fractional~ = |21 22 23| |y|~Cartesian~ + |2| |z'| |31 32 33| |z| |3|

atom sites.solution hydrogens
type: DatatypeProperty
sub property of: atom_sitesItem
domain: atom_sites
range: DataRange
  one of: difmap
  one of: vecmap
  one of: heavy
  one of: direct
  one of: geom
  one of: disper
  one of: isomor
comment: This code identifies the method used to locate the hydrogen atoms. *** This data item would not in general be used in a macromolecular data block. ***

atom sites.solution primary
type: DatatypeProperty
sub property of: atom_sitesItem
domain: atom_sites
range: DataRange
  one of: difmap
  one of: vecmap
  one of: heavy
  one of: direct
  one of: geom
  one of: disper
  one of: isomor
comment: This code identifies the method used to locate the initial atom sites. *** This data item would not in general be used in a macromolecular data block. ***

atom sites.solution secondary
type: DatatypeProperty
sub property of: atom_sitesItem
domain: atom_sites
range: DataRange
  one of: difmap
  one of: vecmap
  one of: heavy
  one of: direct
  one of: geom
  one of: disper
  one of: isomor
comment: This code identifies the method used to locate the non-hydrogen-atom sites not found by attribute solution_primary. in category atom_sites *** This data item would not in general be used in a macromolecular data block. ***

atom_sites.special_details
type: DatatypeProperty
sub property of: atom_sitesItem
range: string
comment: Additional information about the atomic coordinates not coded elsewhere in the CIF.

atom_sites.entry_id
type: DatatypeProperty
sub property of: atom_sitesItem
range: string
comment: This data item is a pointer to attribute id in category entry in the ENTRY category.

atom_sites_alt
type: Class
comment: Data items in the ATOM_SITES_ALT category record details about the structural ensembles that should be generated from atom sites or groups of atom sites that are modelled in alternative conformations in this data block. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:atom_sites_altCategory> <PDBx:atom_sites_alt id="1"> <PDBx:details> Atom sites with the alternative ID set to 1 have been modeled in alternative conformations with respect to atom sites marked with alternative ID 2. The conformations of amino-acid side chains and solvent atoms with alternative ID set to 1 correlate with the conformation of the inhibitor marked with alternative ID 1. They have been given an occupancy of 0.58 to match the occupancy assigned to the inhibitor.</PDBx:details> </PDBx:atom_sites_alt> <PDBx:atom_sites_alt id="2"> <PDBx:details> Atom sites with the alternative ID set to 2 have been modeled in alternative conformations with respect to atom sites marked with alternative ID 1. The conformations of amino-acid side chains and solvent atoms with alternative ID set to 2 correlate with the conformation of the inhibitor marked with alternative ID 2. They have been given an occupancy of 0.42 to match the occupancy assigned to the inhibitor.</PDBx:details> </PDBx:atom_sites_alt> <PDBx:atom_sites_alt id="3"> <PDBx:details> Atom sites with the alternative ID set to 3 have been modeled in alternative conformations with respect to atoms marked with alternative ID 4. The conformations of amino-acid side chains and solvent atoms with alternative ID set to 3 do not correlate with the conformation of the inhibitor. These atom sites have arbitrarily been given an occupancy of 0.50.</PDBx:details> </PDBx:atom_sites_alt> <PDBx:atom_sites_alt id="4"> <PDBx:details> Atom sites with the alternative ID set to 4 have been modeled in alternative conformations with respect to atoms marked with alternative ID 3. The conformations of amino-ac…
subclass of: Class
  intersection of: CategoryElement
  intersection of: Restriction
    on property: atom_sites_alt.details
    min cardinality: 0
  intersection of: Restriction
    on property: atom_sites_alt.details
    max cardinality: 1
  intersection of: Restriction
    on property: atom_sites_alt.id
    cardinality: 1

atom_sites_altCategory
type: InverseFunctionalProperty
comment: This property indicates that datablock has a category element atom_sites_alt.
sub property of: hasCategoryElement
range: atom_sites_alt

atom_sites_altItem
type: DatatypeProperty
comment: Abstract Datatype property for atom_sites_alt items.
sub property of: categoryItem
domain: atom_sites_alt

reference_to_atom_sites_alt
type: ObjectProperty
comment: cross-reference to atom_sites_alt
sub property of: reference to
range: atom_sites_alt

atom_sites_alt.details
type: DatatypeProperty
sub property of: atom_sites_altItem
range: string
comment: A description of special aspects of the modelling of atoms in alternative conformations.

atom_sites_alt.id
type: DatatypeProperty
sub property of: atom_sites_altItem
range: string
comment: The value of attribute id in category atom_sites_alt must uniquely identify a record in the ATOM_SITES_ALT list. Note that this item need not be a number; it can be any unique identifier. orientation 1 molecule abc

atom_sites_alt_ens
type: Class
comment: Data items in the ATOM_SITES_ALT_ENS category record details about the ensemble structure generated from atoms with various alternative conformation IDs. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:atom_sites_alt_ensCategory> <PDBx:atom_sites_alt_ens id="Ensemble 1-A"> <PDBx:details> The inhibitor binds to the enzyme in two, roughly twofold symmetric alternative conformations. This conformational ensemble includes the more populated conformation of the inhibitor (ID=1) and the amino-acid side chains and solvent structure that correlate with this inhibitor conformation. Also included are one set (ID=3) of side chains with alternative conformations when the conformations are not correlated with the inhibitor conformation.</PDBx:details> </PDBx:atom_sites_alt_ens> <PDBx:atom_sites_alt_ens id="Ensemble 1-B"> <PDBx:details> The inhibitor binds to the enzyme in two, roughly twofold symmetric alternative conformations. This conformational ensemble includes the more populated conformation of the inhibitor (ID=1) and the amino-acid side chains and solvent structure that correlate with this inhibitor conformation. Also included are one set (ID=4) of side chains with alternative conformations when the conformations are not correlated with the inhibitor conformation.</PDBx:details> </PDBx:atom_sites_alt_ens> <PDBx:atom_sites_alt_ens id="Ensemble 2-A"> <PDBx:details> The inhibitor binds to the enzyme in two, roughly twofold symmetric alternative conformations. This conformational ensemble includes the less populated conformation of the inhibitor (ID=2) and the amino-acid side chains and solvent structure that correlate with this inhibitor conformation. Also included are one set (ID=3) of side chains with alternative conformations when the conformations are not correlated with the inhibitor conformation.</PDBx:details> </PDBx:atom_sites_alt_ens> <PDBx:atom_sites_alt_ens id="Ensemble 2-B"> <PDBx:details> The i…
subclass of: Class
  intersection of: CategoryElement
  intersection of: Restriction
    on property: atom_sites_alt_ens.details
    min cardinality: 0
  intersection of: Restriction
    on property: atom_sites_alt_ens.details
    max cardinality: 1
  intersection of: Restriction
    on property: atom_sites_alt_ens.id
    cardinality: 1

atom_sites_alt_ensCategory
type: InverseFunctionalProperty
comment: This property indicates that datablock has a category element atom_sites_alt_ens.
sub property of: hasCategoryElement
range: atom_sites_alt_ens

atom_sites_alt_ensItem
type: DatatypeProperty
comment: Abstract Datatype property for atom_sites_alt_ens items.
sub property of: categoryItem
domain: atom_sites_alt_ens

reference_to_atom_sites_alt_ens
type: ObjectProperty
comment: cross-reference to atom_sites_alt_ens
sub property of: reference to
range: atom_sites_alt_ens

atom_sites_alt_ens.details
type: DatatypeProperty
sub property of: atom_sites_alt_ensItem
range: string
comment: A description of special aspects of the ensemble structure generated from atoms with various alternative IDs.

atom_sites_alt_ens.id
type: DatatypeProperty
sub property of: atom_sites_alt_ensItem
range: string
comment: The value of attribute id in category atom_sites_alt_ens must uniquely identify a record in the ATOM_SITES_ALT_ENS list. Note that this item need not be a number; it can be any unique identifier.

atom_sites_alt_gen
type: Class
comment: Data items in the ATOM_SITES_ALT_GEN category record details about the interpretation of multiple conformations in the structure. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:atom_sites_alt_genCategory> <PDBx:atom_sites_alt_gen alt_id="1" ens_id="Ensemble 1-A"></PDBx:atom_sites_alt_gen> <PDBx:atom_sites_alt_gen alt_id="2" ens_id="Ensemble 1-A"></PDBx:atom_sites_alt_gen> <PDBx:atom_sites_alt_gen alt_id="1" ens_id="Ensemble 1-B"></PDBx:atom_sites_alt_gen> <PDBx:atom_sites_alt_gen alt_id="4" ens_id="Ensemble 1-B"></PDBx:atom_sites_alt_gen> <PDBx:atom_sites_alt_gen alt_id="2" ens_id="Ensemble 2-A"></PDBx:atom_sites_alt_gen> <PDBx:atom_sites_alt_gen alt_id="3" ens_id="Ensemble 2-A"></PDBx:atom_sites_alt_gen> <PDBx:atom_sites_alt_gen alt_id="2" ens_id="Ensemble 2-B"></PDBx:atom_sites_alt_gen> <PDBx:atom_sites_alt_gen alt_id="4" ens_id="Ensemble 2-B"></PDBx:atom_sites_alt_gen> </PDBx:atom_sites_alt_genCategory>
subclass of: Class
  intersection of: CategoryElement
  intersection of: Restriction
    on property: atom_sites_alt_gen.alt_id
    cardinality: 1
  intersection of: Restriction
    on property: atom_sites_alt_gen.ens_id
    cardinality: 1

atom_sites_alt_genCategory
type: InverseFunctionalProperty
comment: This property indicates that datablock has a category element atom_sites_alt_gen.
sub property of: hasCategoryElement
range: atom_sites_alt_gen

atom_sites_alt_genItem
type: DatatypeProperty
comment: Abstract Datatype property for atom_sites_alt_gen items.
sub property of: categoryItem
domain: atom_sites_alt_gen

reference_to_atom_sites_alt_gen
type: ObjectProperty
comment: cross-reference to atom_sites_alt_gen
sub property of: reference to
range: atom_sites_alt_gen

atom_sites_alt_gen.alt_id
type: DatatypeProperty
sub property of: atom_sites_alt_genItem
range: string
comment: This data item is a pointer to attribute id in category atom_sites_alt in the ATOM_SITES_ALT category.

atom_sites_alt_gen.ens_id
type: DatatypeProperty
sub property of: atom_sites_alt_genItem
range: string
comment: This data item is a pointer to attribute id in category atom_sites_alt_ens in the ATOM_SITES_ALT_ENS category.

atom_sites_footnote
type: Class
comment: Data items in the ATOM_SITES_FOOTNOTE category record detailed comments about an atom site or a group of atom sites. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:atom_sites_footnoteCategory> <PDBx:atom_sites_footnote id="1"> <PDBx:text> The inhibitor binds to the enzyme in two alternative orientations. The two orientations have been assigned alternative IDs *1* and *2*.</PDBx:text> </PDBx:atom_sites_footnote> <PDBx:atom_sites_footnote id="2"> <PDBx:text> Side chains of these residues adopt alternative orientations that correlate with the alternative orientations of the inhibitor. Side chains with alternative ID *1* and occupancy 0.58 correlate with inhibitor orientation *1*. Side chains with alternative ID *2* and occupancy 0.42 correlate with inhibitor orientation *2*.</PDBx:text> </PDBx:atom_sites_footnote> <PDBx:atom_sites_footnote id="3"> <PDBx:text> The positions of these water molecules correlate with the alternative orientations of the inhibitor. Water molecules with alternative ID *1* and occupancy 0.58 correlate with inhibitor orientation *1*. Water molecules with alternative ID *2* and occupancy 0.42 correlate with inhibitor orientation *2*.</PDBx:text> </PDBx:atom_sites_footnote> <PDBx:atom_sites_footnote id="4"> <PDBx:text> Side chains of these residues adopt alternative orientations that do not correlate with the alternative orientation of the inhibitor.</PDBx:text> </PDBx:atom_sites_footnote> <PDBx:atom_sites_footnote id="5"> <PDBx:text> The positions of these water molecules correlate with alternative orientations of amino-acid side chains that do not correlate with alternative orientations of the inhibitor.</PDBx:text> </PDBx:atom_sites_footnote> </PDBx:atom_sites_footnoteCategory>
subclass of: Class
  intersection of: CategoryElement
  intersection of: Restriction
    on property: atom_sites_footnote.text
    min cardinality: 0
  intersection of: Restriction
    on property: atom_sites_footnote.text
    max cardinality: 1
  intersection of: Restriction
    on property: atom_sites_footnote.id
    cardinality: 1

atom_sites_footnoteCategory
type: InverseFunctionalProperty
comment: This property indicates that datablock has a category element atom_sites_footnote.
sub property of: hasCategoryElement
range: atom_sites_footnote

atom_sites_footnoteItem
type: DatatypeProperty
comment: Abstract Datatype property for atom_sites_footnote items.
sub property of: categoryItem
domain: atom_sites_footnote

reference_to_atom_sites_footnote
type: ObjectProperty
comment: cross-reference to atom_sites_footnote
sub property of: reference to
range: atom_sites_footnote

atom_sites_footnote.text
type: DatatypeProperty
sub property of: atom_sites_footnoteItem
range: string
comment: The text of the footnote. Footnotes are used to describe an atom site or a group of atom sites in the ATOM_SITE list. For example, footnotes may be used to indicate atoms for which the electron density is very weak, or atoms for which static disorder has been modelled.

atom_sites_footnote.id
type: DatatypeProperty
sub property of: atom_sites_footnoteItem
range: string
comment: A code that identifies the footnote. a b 1 2

atom_type
type: Class
comment: Data items in the ATOM_TYPE category record details about the properties of the atoms that occupy the atom sites, such as the atomic scattering factors. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:atom_typeCategory> <PDBx:atom_type symbol="C"> <PDBx:oxidation_number>0</PDBx:oxidation_number> <PDBx:scat_Cromer_Mann_a1>2.31000</PDBx:scat_Cromer_Mann_a1> <PDBx:scat_Cromer_Mann_a2>20.8439</PDBx:scat_Cromer_Mann_a2> <PDBx:scat_Cromer_Mann_a3>1.02000</PDBx:scat_Cromer_Mann_a3> <PDBx:scat_Cromer_Mann_a4>10.2075</PDBx:scat_Cromer_Mann_a4> <PDBx:scat_Cromer_Mann_b1>1.58860</PDBx:scat_Cromer_Mann_b1> <PDBx:scat_Cromer_Mann_b2>0.568700</PDBx:scat_Cromer_Mann_b2> <PDBx:scat_Cromer_Mann_b3>0.865000</PDBx:scat_Cromer_Mann_b3> <PDBx:scat_Cromer_Mann_b4>51.6512</PDBx:scat_Cromer_Mann_b4> <PDBx:scat_Cromer_Mann_c>0.21560</PDBx:scat_Cromer_Mann_c> </PDBx:atom_type> <PDBx:atom_type symbol="N"> <PDBx:oxidation_number>0</PDBx:oxidation_number> <PDBx:scat_Cromer_Mann_a1>12.2126</PDBx:scat_Cromer_Mann_a1> <PDBx:scat_Cromer_Mann_a2>0.005700</PDBx:scat_Cromer_Mann_a2> <PDBx:scat_Cromer_Mann_a3>3.13220</PDBx:scat_Cromer_Mann_a3> <PDBx:scat_Cromer_Mann_a4>9.89330</PDBx:scat_Cromer_Mann_a4> <PDBx:scat_Cromer_Mann_b1>2.01250</PDBx:scat_Cromer_Mann_b1> <PDBx:scat_Cromer_Mann_b2>28.9975</PDBx:scat_Cromer_Mann_b2> <PDBx:scat_Cromer_Mann_b3>1.16630</PDBx:scat_Cromer_Mann_b3> <PDBx:scat_Cromer_Mann_b4>0.582600</PDBx:scat_Cromer_Mann_b4> <PDBx:scat_Cromer_Mann_c>-11.529</PDBx:scat_Cromer_Mann_c> </PDBx:atom_type> <PDBx:atom_type symbol="O"> <PDBx:oxidation_number>0</PDBx:oxidation_number> <PDBx:scat_Cromer_Mann_a1>3.04850</PDBx:scat_Cromer_Mann_a1> <PDBx:scat_Cromer_Mann_a2>13.2771</PDBx:scat_Cromer_Mann_a2> <PDBx:scat_Cromer_Mann_a3>2.28680</PDBx:scat_Cromer_Mann_a3> <PDBx:scat_Cromer_Mann_a4>5.70110</PDBx:scat_Cromer_Mann_a4> <PDBx:scat_Cromer_Mann_b1>1.54630</PDBx:scat_Cromer_Mann_b1> <PDBx:scat_Cromer_Mann_b2>0.323900</PDBx:s…
subclass of: Class
  intersection of: CategoryElement
  intersection of: Restriction
    on property: atom_type.analytical_mass_percent
    min cardinality: 0
  intersection of: Restriction
    on property: atom_type.analytical_mass_percent
    max cardinality: 1
  intersection of: Restriction
    on property: atom_type.description
    min cardinality: 0
  intersection of: Restriction
    on property: atom_type.description
    max cardinality: 1
  intersection of: Restriction
    on property: atom_type.number_in_cell
    min cardinality: 0
  intersection of: Restriction
    on property: atom_type.number_in_cell
    max cardinality: 1
  intersection of: Restriction
    on property: atom_type.oxidation_number
    min cardinality: 0
  intersection of: Restriction
    on property: atom_type.oxidation_number
    max cardinality: 1
  intersection of: Restriction
    on property: atom_type.radius_bond
    min cardinality: 0
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    on property: atom_type.radius_bond
    max cardinality: 1
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    on property: atom_type.radius_contact
    min cardinality: 0
  intersection of: Restriction
    on property: atom_type.radius_contact
    max cardinality: 1
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    on property: atom_type.scat_Cromer_Mann_a1
    min cardinality: 0
  intersection of: Restriction
    on property: atom_type.scat_Cromer_Mann_a1
    max cardinality: 1
  intersection of: Restriction
    on property: atom_type.scat_Cromer_Mann_a2
    min cardinality: 0
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    on property: atom_type.scat_Cromer_Mann_a2
    max cardinality: 1
  intersection of: Restriction
    on property: atom_type.scat_Cromer_Mann_a3
    min cardinality: 0
  intersection of: Restriction
    on property: atom_type.scat_Cromer_Mann_a3
    max cardinality: 1
  intersection of: Restriction
    on property: atom_type.scat_Cromer_Mann_a4
    min cardinality: 0
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    on property: atom_type.scat_Cromer_Mann_a4
    max cardinality: 1
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    min cardinality: 0
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    on property: atom_type.scat_Cromer_Mann_b1
    max cardinality: 1
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    min cardinality: 0
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    max cardinality: 1
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    min cardinality: 0
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    min cardinality: 0
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    min cardinality: 0
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    on property: atom_type.scat_length_neutron
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    min cardinality: 0
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    max cardinality: 1
  intersection of: Restriction
    on property: atom_type.symbol
    cardinality: 1

atom_typeCategory
type: InverseFunctionalProperty
comment: This property indicates that datablock has a category element atom_type.
sub property of: hasCategoryElement
range: atom_type

atom_typeItem
type: DatatypeProperty
comment: Abstract Datatype property for atom_type items.
sub property of: categoryItem
domain: atom_type

reference_to_atom_type
type: ObjectProperty
comment: cross-reference to atom_type
sub property of: reference to
range: atom_type

atom_type.analytical_mass_percent
type: DatatypeProperty
sub property of: atom_typeItem
range: decimal
comment: Mass percentage of this atom type derived from chemical analysis.

atom_type.description
type: DatatypeProperty
sub property of: atom_typeItem
range: string
comment: A description of the atom(s) designated by this atom type. In most cases, this is the element name and oxidation state of a single atom species. For disordered or nonstoichiometric structures it will describe a combination of atom species. deuterium 0.34Fe+0.66Ni

atom_type.number_in_cell
type: DatatypeProperty
sub property of: atom_typeItem
range: integer
comment: Total number of atoms of this atom type in the unit cell.

atom_type.oxidation_number
type: DatatypeProperty
sub property of: atom_typeItem
range: integer
comment: Formal oxidation state of this atom type in the structure.

atom_type.radius_bond
type: DatatypeProperty
sub property of: atom_typeItem
range: decimal
comment: The effective intramolecular bonding radius in angstroms of this atom type.

atom_type.radius_contact
type: DatatypeProperty
sub property of: atom_typeItem
range: decimal
comment: The effective intermolecular bonding radius in angstroms of this atom type.

atom_type.scat_Cromer_Mann_a1
type: DatatypeProperty
sub property of: atom_typeItem
range: decimal
comment: The Cromer-Mann scattering-factor coefficient a1 used to calculate the scattering factors for this atom type. Ref: International Tables for X-ray Crystallography (1974). Vol. IV, Table 2.2B or: International Tables for Crystallography (2004). Vol. C, Tables 6.1.1.4 and 6.1.1.5.

atom_type.scat_Cromer_Mann_a2
type: DatatypeProperty
sub property of: atom_typeItem
range: decimal
comment: The Cromer-Mann scattering-factor coefficient a2 used to calculate the scattering factors for this atom type. Ref: International Tables for X-ray Crystallography (1974). Vol. IV, Table 2.2B or: International Tables for Crystallography (2004). Vol. C, Tables 6.1.1.4 and 6.1.1.5.

atom_type.scat_Cromer_Mann_a3
type: DatatypeProperty
sub property of: atom_typeItem
range: decimal
comment: The Cromer-Mann scattering-factor coefficient a3 used to calculate the scattering factors for this atom type. Ref: International Tables for X-ray Crystallography (1974). Vol. IV, Table 2.2B or: International Tables for Crystallography (2004). Vol. C, Tables 6.1.1.4 and 6.1.1.5.

atom_type.scat_Cromer_Mann_a4
type: DatatypeProperty
sub property of: atom_typeItem
range: decimal
comment: The Cromer-Mann scattering-factor coefficient a4 used to calculate the scattering factors for this atom type. Ref: International Tables for X-ray Crystallography (1974). Vol. IV, Table 2.2B or: International Tables for Crystallography (2004). Vol. C, Tables 6.1.1.4 and 6.1.1.5.

atom_type.scat_Cromer_Mann_b1
type: DatatypeProperty
sub property of: atom_typeItem
range: decimal
comment: The Cromer-Mann scattering-factor coefficient b1 used to calculate the scattering factors for this atom type. Ref: International Tables for X-ray Crystallography (1974). Vol. IV, Table 2.2B or: International Tables for Crystallography (2004). Vol. C, Tables 6.1.1.4 and 6.1.1.5.

atom_type.scat_Cromer_Mann_b2
type: DatatypeProperty
sub property of: atom_typeItem
range: decimal
comment: The Cromer-Mann scattering-factor coefficient b2 used to calculate the scattering factors for this atom type. Ref: International Tables for X-ray Crystallography (1974). Vol. IV, Table 2.2B or: International Tables for Crystallography (2004). Vol. C, Tables 6.1.1.4 and 6.1.1.5.

atom_type.scat_Cromer_Mann_b3
type: DatatypeProperty
sub property of: atom_typeItem
range: decimal
comment: The Cromer-Mann scattering-factor coefficient b3 used to calculate the scattering factors for this atom type. Ref: International Tables for X-ray Crystallography (1974). Vol. IV, Table 2.2B or: International Tables for Crystallography (2004). Vol. C, Tables 6.1.1.4 and 6.1.1.5.

atom_type.scat_Cromer_Mann_b4
type: DatatypeProperty
sub property of: atom_typeItem
range: decimal
comment: The Cromer-Mann scattering-factor coefficient b4 used to calculate the scattering factors for this atom type. Ref: International Tables for X-ray Crystallography (1974). Vol. IV, Table 2.2B or: International Tables for Crystallography (2004). Vol. C, Tables 6.1.1.4 and 6.1.1.5.

atom_type.scat_Cromer_Mann_c
type: DatatypeProperty
sub property of: atom_typeItem
range: decimal
comment: The Cromer-Mann scattering-factor coefficient c used to calculate the scattering factors for this atom type. Ref: International Tables for X-ray Crystallography (1974). Vol. IV, Table 2.2B or: International Tables for Crystallography (2004). Vol. C, Tables 6.1.1.4 and 6.1.1.5.

atom_type.scat_dispersion_imag
type: DatatypeProperty
sub property of: atom_typeItem
range: decimal
comment: The imaginary component of the anomalous-dispersion scattering factor, f'', in electrons for this atom type and the radiation identified by attribute id in category diffrn_radiation_wavelength.

atom_type.scat_dispersion_real
type: DatatypeProperty
sub property of: atom_typeItem
range: decimal
comment: The real component of the anomalous-dispersion scattering factor, f', in electrons for this atom type and the radiation identified by attribute id in category diffrn_radiation_wavelength.

atom_type.scat_dispersion_source
type: DatatypeProperty
sub property of: atom_typeItem
range: string
comment: Reference to the source of the real and imaginary dispersion corrections for scattering factors used for this atom type. International Tables Vol. IV Table 2.3.1

atom_type.scat_length_neutron
type: DatatypeProperty
sub property of: atom_typeItem
range: string
comment: The bound coherent scattering length in femtometres for the atom type at the isotopic composition used for the diffraction experiment.

atom_type.scat_source
type: DatatypeProperty
sub property of: atom_typeItem
range: string
comment: Reference to the source of the scattering factors or scattering lengths used for this atom type. International Tables Vol. IV Table 2.4.6B

atom_type.scat_versus_stol_list
type: DatatypeProperty
sub property of: atom_typeItem
range: string
comment: A table of scattering factors as a function of sin theta over lambda. This table should be well commented to indicate the items present. Regularly formatted lists are strongly recommended.

atom_type.symbol
type: DatatypeProperty
sub property of: atom_typeItem
range: string
comment: The code used to identify the atom species (singular or plural) representing this atom type. Normally this code is the element symbol. The code may be composed of any character except an underscore with the additional proviso that digits designate an oxidation state and must be followed by a + or - character. C Cu2+ H(SDS) dummy FeNi

audit
type: Class
comment: Data items in the AUDIT category record details about the creation and subsequent updating of the data block. Note that these items apply only to the creation and updating of the data block, and should not be confused with the data items in the JOURNAL category that record different stages in the publication of the material in the data block. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:auditCategory> <PDBx:audit revision_id="1"> <PDBx:creation_date>1992-12-08</PDBx:creation_date> <PDBx:creation_method> Created by hand from PDB entry 5HVP, from the J. Biol. Chem. paper describing this structure and from laboratory records</PDBx:creation_method> <PDBx:update_record> 1992-12-09 adjusted to reflect comments from B. McKeever 1992-12-10 adjusted to reflect comments from H. Berman 1992-12-12 adjusted to reflect comments from K. Watenpaugh</PDBx:update_record> </PDBx:audit> </PDBx:auditCategory> Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. <PDBx:auditCategory> <PDBx:audit revision_id="2"> <PDBx:creation_date>1991-03-20</PDBx:creation_date> <PDBx:creation_method>from_xtal_archive_file_using_CIFIO</PDBx:creation_method> <PDBx:update_record> 1991-04-09 text and data added by Tony Willis. 1991-04-15 rec'd by co-editor as manuscript HL0007. 1991-04-17 adjustments based on first referee report. 1991-04-18 adjustments based on second referee report.</PDBx:update_record> </PDBx:audit> </PDBx:auditCategory>
subclass of: Class
  intersection of: CategoryElement
  intersection of: Restriction
    on property: audit.creation_date
    min cardinality: 0
  intersection of: Restriction
    on property: audit.creation_date
    max cardinality: 1
  intersection of: Restriction
    on property: audit.creation_method
    min cardinality: 0
  intersection of: Restriction
    on property: audit.creation_method
    max cardinality: 1
  intersection of: Restriction
    on property: audit.update_record
    min cardinality: 0
  intersection of: Restriction
    on property: audit.update_record
    max cardinality: 1
  intersection of: Restriction
    on property: audit.revision_id
    cardinality: 1

auditCategory
type: InverseFunctionalProperty
comment: This property indicates that datablock has a category element audit.
sub property of: hasCategoryElement
range: audit

auditItem
type: DatatypeProperty
comment: Abstract Datatype property for audit items.
sub property of: categoryItem
domain: audit

reference_to_audit
type: ObjectProperty
comment: cross-reference to audit
sub property of: reference to
range: audit

audit.creation_date
type: DatatypeProperty
sub property of: auditItem
range: date
comment: A date that the data block was created. The date format is yyyy-mm-dd. 1990-07-12

audit.creation_method
type: DatatypeProperty
sub property of: auditItem
range: string
comment: A description of how data were entered into the data block. spawned by the program QBEE

audit.update_record
type: DatatypeProperty
sub property of: auditItem
range: string
comment: A record of any changes to the data block. The update format is a date (yyyy-mm-dd) followed by a description of the changes. The latest update entry is added to the bottom of this record. 1990-07-15 Updated by the Co-editor

audit.revision_id
type: DatatypeProperty
sub property of: auditItem
range: string
comment: The value of attribute revision_id in category audit must uniquely identify a record in the AUDIT list. rev1

audit_author
type: Class
comment: Data items in the AUDIT_AUTHOR category record details about the author(s) of the data block. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:audit_authorCategory> <PDBx:audit_author pdbx_ordinal="1"> <PDBx:address> Department of Biophysical Chemistry Merck Research Laboratories P. O. Box 2000, Ry80M203 Rahway, New Jersey 07065 USA</PDBx:address> <PDBx:name>Fitzgerald, Paula M.D.</PDBx:name> </PDBx:audit_author> <PDBx:audit_author pdbx_ordinal="2"> <PDBx:address> Department of Biophysical Chemistry Merck Research Laboratories P. O. Box 2000, Ry80M203 Rahway, New Jersey 07065 USA</PDBx:address> <PDBx:name>McKeever, Brian M.</PDBx:name> </PDBx:audit_author> <PDBx:audit_author pdbx_ordinal="3"> <PDBx:address> Department of Biophysical Chemistry Merck Research Laboratories P. O. Box 2000, Ry80M203 Rahway, New Jersey 07065 USA</PDBx:address> <PDBx:name>Van Middlesworth, J.F.</PDBx:name> </PDBx:audit_author> <PDBx:audit_author pdbx_ordinal="4"> <PDBx:address> Department of Biophysical Chemistry Merck Research Laboratories P. O. Box 2000, Ry80M203 Rahway, New Jersey 07065 USA</PDBx:address> <PDBx:name>Springer, James P.</PDBx:name> </PDBx:audit_author> </PDBx:audit_authorCategory>
subclass of: Class
  intersection of: CategoryElement
  intersection of: Restriction
    on property: audit_author.address
    min cardinality: 0
  intersection of: Restriction
    on property: audit_author.address
    max cardinality: 1
  intersection of: Restriction
    on property: audit_author.name
    min cardinality: 1
  intersection of: Restriction
    on property: audit_author.name
    max cardinality: 1
  intersection of: Restriction
    on property: audit_author.pdbx_ordinal
    cardinality: 1

audit_authorCategory
type: InverseFunctionalProperty
comment: This property indicates that datablock has a category element audit_author.
sub property of: hasCategoryElement
range: audit_author

audit_authorItem
type: DatatypeProperty
comment: Abstract Datatype property for audit_author items.
sub property of: categoryItem
domain: audit_author

reference_to_audit_author
type: ObjectProperty
comment: cross-reference to audit_author
sub property of: reference to
range: audit_author

audit_author.address
type: DatatypeProperty
sub property of: audit_authorItem
range: string
comment: The address of an author of this data block. If there are multiple authors, attribute address in category audit_author is looped with attribute name in category audit_author. Department Institute Street City and postcode COUNTRY

audit_author.name
type: DatatypeProperty
sub property of: audit_authorItem
range: string
comment: The name of an author of this data block. If there are multiple authors, _audit_author.name is looped with _audit_author.address. The family name(s), followed by a comma and including any dynastic components, precedes the first name(s) or initial(s). Bleary, Percival R. O'Neil, F.K. Van den Bossche, G. Yang, D.-L. Simonov, Yu.A

audit_author.pdbx_ordinal
type: DatatypeProperty
sub property of: audit_authorItem
range: integer
comment: This data item defines the order of the author's name in the list of audit authors. 1 2 3

audit_conform
type: Class
comment: Data items in the AUDIT_CONFORM category describe the dictionary versions against which the data names appearing in the current data block are conformant. Example 1 - any file conforming to the current CIF core dictionary. <PDBx:audit_conformCategory> <PDBx:audit_conform dict_name="cif_core.dic" dict_version="2.3.1"> <PDBx:dict_location>ftp://ftp.iucr.org/pub/cif_core.2.3.1.dic</PDBx:dict_location> </PDBx:audit_conform> </PDBx:audit_conformCategory>
subclass of: Class
  intersection of: CategoryElement
  intersection of: Restriction
    on property: audit_conform.dict_location
    min cardinality: 0
  intersection of: Restriction
    on property: audit_conform.dict_location
    max cardinality: 1
  intersection of: Restriction
    on property: audit_conform.dict_name
    cardinality: 1
  intersection of: Restriction
    on property: audit_conform.dict_version
    cardinality: 1

audit_conformCategory
type: InverseFunctionalProperty
comment: This property indicates that datablock has a category element audit_conform.
sub property of: hasCategoryElement
range: audit_conform

audit_conformItem
type: DatatypeProperty
comment: Abstract Datatype property for audit_conform items.
sub property of: categoryItem
domain: audit_conform

reference_to_audit_conform
type: ObjectProperty
comment: cross-reference to audit_conform
sub property of: reference to
range: audit_conform

audit_conform.dict_location
type: DatatypeProperty
sub property of: audit_conformItem
range: string
comment: A file name or uniform resource locator (URL) for the dictionary to which the current data block conforms.

audit_conform.dict_name
type: DatatypeProperty
sub property of: audit_conformItem
range: string
comment: The string identifying the highest-level dictionary defining data names used in this file.

audit_conform.dict_version
type: DatatypeProperty
sub property of: audit_conformItem
range: string
comment: The version number of the dictionary to which the current data block conforms.

audit_contact_author
type: Class
comment: Data items in the AUDIT_CONTACT_AUTHOR category record details about the name and address of the author to be contacted concerning the content of this data block. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:audit_contact_authorCategory> <PDBx:audit_contact_author name="Fitzgerald, Paula M.D."> <PDBx:address> Department of Biophysical Chemistry Merck Research Laboratories PO Box 2000, Ry80M203 Rahway, New Jersey 07065 USA</PDBx:address> <PDBx:email>paula_fitzgerald@merck.com</PDBx:email> <PDBx:fax>1(908)5946645</PDBx:fax> <PDBx:phone>1(908)5945510</PDBx:phone> </PDBx:audit_contact_author> </PDBx:audit_contact_authorCategory>
subclass of: Class
  intersection of: CategoryElement
  intersection of: Restriction
    on property: audit_contact_author.address
    min cardinality: 0
  intersection of: Restriction
    on property: audit_contact_author.address
    max cardinality: 1
  intersection of: Restriction
    on property: audit_contact_author.email
    min cardinality: 0
  intersection of: Restriction
    on property: audit_contact_author.email
    max cardinality: 1
  intersection of: Restriction
    on property: audit_contact_author.fax
    min cardinality: 0
  intersection of: Restriction
    on property: audit_contact_author.fax
    max cardinality: 1
  intersection of: Restriction
    on property: audit_contact_author.phone
    min cardinality: 0
  intersection of: Restriction
    on property: audit_contact_author.phone
    max cardinality: 1
  intersection of: Restriction
    on property: audit_contact_author.name
    cardinality: 1

audit_contact_authorCategory
type: InverseFunctionalProperty
comment: This property indicates that datablock has a category element audit_contact_author.
sub property of: hasCategoryElement
range: audit_contact_author

audit_contact_authorItem
type: DatatypeProperty
comment: Abstract Datatype property for audit_contact_author items.
sub property of: categoryItem
domain: audit_contact_author

reference_to_audit_contact_author
type: ObjectProperty
comment: cross-reference to audit_contact_author
sub property of: reference to
range: audit_contact_author

audit_contact_author.address
type: DatatypeProperty
sub property of: audit_contact_authorItem
range: string
comment: The mailing address of the author of the data block to whom correspondence should be addressed. Department Institute Street City and postcode COUNTRY

audit_contact_author.email
type: DatatypeProperty
sub property of: audit_contact_authorItem
range: string
comment: The electronic mail address of the author of the data block to whom correspondence should be addressed, in a form recognizable to international networks. The format of e-mail addresses is given in Section 3.4, Address Specification, of Internet Message Format, RFC 2822, P. Resnick (Editor), Network Standards Group, April 2001. name@host.domain.country bm@iucr.org

audit_contact_author.fax
type: DatatypeProperty
sub property of: audit_contact_authorItem
range: string
comment: The facsimile telephone number of the author of the data block to whom correspondence should be addressed. The recommended style starts with the international dialing prefix, followed by the area code in parentheses, followed by the local number with no spaces. 12(34)9477334 12()349477334

audit_contact_author.phone
type: DatatypeProperty
sub property of: audit_contact_authorItem
range: string
comment: The telephone number of the author of the data block to whom correspondence should be addressed. The recommended style starts with the international dialing prefix, followed by the area code in parentheses, followed by the local number and any extension number prefixed by 'x', with no spaces. 12(34)9477330 12()349477330 12(34)9477330x5543

audit_contact_author.name
type: DatatypeProperty
sub property of: audit_contact_authorItem
range: string
comment: The name of the author of the data block to whom correspondence should be addressed. The family name(s), followed by a comma and including any dynastic components, precedes the first name(s) or initial(s). Bleary, Percival R. O'Neil, F.K. Van den Bossche, G. Yang, D.-L. Simonov, Yu.A

audit_link
type: Class
comment: Data items in the AUDIT_LINK category record details about the relationships between data blocks in the current CIF. Example 1 - multiple structure paper, as illustrated in A Guide to CIF for Authors (1995). IUCr: Chester. <PDBx:audit_linkCategory> <PDBx:audit_link block_code="morA_pub" block_description="discursive text of paper with two structures"></PDBx:audit_link> <PDBx:audit_link block_code="morA_(1)" block_description="structure 1 of 2"></PDBx:audit_link> <PDBx:audit_link block_code="morA_(2)" block_description="structure 2 of 2"></PDBx:audit_link> </PDBx:audit_linkCategory> Example 2 - example file for the one-dimensional incommensurately modulated structure of K~2~SeO~4~. <PDBx:audit_linkCategory> <PDBx:audit_link block_code="KSE_PUB" block_description="publication details"></PDBx:audit_link> <PDBx:audit_link block_code="KSE_COM" block_description="experimental data common to ref./mod. structures"></PDBx:audit_link> <PDBx:audit_link block_code="KSE_REF" block_description="reference structure"></PDBx:audit_link> <PDBx:audit_link block_code="KSE_MOD" block_description="modulated structure"></PDBx:audit_link> </PDBx:audit_linkCategory>
subclass of: Class
  intersection of: CategoryElement
  intersection of: Restriction
    on property: audit_link.block_code
    cardinality: 1
  intersection of: Restriction
    on property: audit_link.block_description
    cardinality: 1

audit_linkCategory
type: InverseFunctionalProperty
comment: This property indicates that datablock has a category element audit_link.
sub property of: hasCategoryElement
range: audit_link

audit_linkItem
type: DatatypeProperty
comment: Abstract Datatype property for audit_link items.
sub property of: categoryItem
domain: audit_link

reference_to_audit_link
type: ObjectProperty
comment: cross-reference to audit_link
sub property of: reference to
range: audit_link

audit_link.block_code
type: DatatypeProperty
sub property of: audit_linkItem
range: string
comment: The value of attribute code in category audit_block associated with a data block in the current file related to the current data block. The special value '.' may be used to refer to the current data block for completeness.

audit_link.block_description
type: DatatypeProperty
sub property of: audit_linkItem
range: string
comment: A textual description of the relationship of the referenced data block to the current one.

cell
type: Class
comment: Data items in the CELL category record details about the crystallographic cell parameters. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:cellCategory> <PDBx:cell entry_id="5HVP"> <PDBx:angle_alpha>90.00</PDBx:angle_alpha> <PDBx:angle_beta>90.00</PDBx:angle_beta> <PDBx:angle_gamma>90.00</PDBx:angle_gamma> <PDBx:details> The cell parameters were refined every twenty frames during data integration. The cell lengths given are the mean of 55 such refinements; the esds given are the root mean square deviations of these 55 observations from that mean.</PDBx:details> <PDBx:length_a>58.39</PDBx:length_a> <PDBx:length_a_esd>0.05</PDBx:length_a_esd> <PDBx:length_b>86.70</PDBx:length_b> <PDBx:length_b_esd>0.12</PDBx:length_b_esd> <PDBx:length_c>46.27</PDBx:length_c> <PDBx:length_c_esd>0.06</PDBx:length_c_esd> <PDBx:volume>234237</PDBx:volume> </PDBx:cell> </PDBx:cellCategory> Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. <PDBx:cellCategory> <PDBx:cell entry_id="1TOZ"> <PDBx:angle_alpha>90.0</PDBx:angle_alpha> <PDBx:angle_beta>90.0</PDBx:angle_beta> <PDBx:angle_gamma>90.0</PDBx:angle_gamma> <PDBx:length_a>5.959</PDBx:length_a> <PDBx:length_a_esd>0.001</PDBx:length_a_esd> <PDBx:length_b>14.956</PDBx:length_b> <PDBx:length_b_esd>0.001</PDBx:length_b_esd> <PDBx:length_c>19.737</PDBx:length_c> <PDBx:length_c_esd>0.003</PDBx:length_c_esd> <PDBx:volume>1759.0</PDBx:volume> <PDBx:volume_esd>0.3</PDBx:volume_esd> </PDBx:cell> </PDBx:cellCategory>
subclass of: Class
  intersection of: CategoryElement
  intersection of: Restriction
    on property: cell.Z_PDB
    min cardinality: 0
  intersection of: Restriction
    on property: cell.Z_PDB
    max cardinality: 1
  intersection of: Restriction
    on property: cell.angle_alpha
    min cardinality: 0
  intersection of: Restriction
    on property: cell.angle_alpha
    max cardinality: 1
  intersection of: Restriction
    on property: cell.angle_alpha_esd
    min cardinality: 0
  intersection of: Restriction
    on property: cell.angle_alpha_esd
    max cardinality: 1
  intersection of: Restriction
    on property: cell.angle_beta
    min cardinality: 0
  intersection of: Restriction
    on property: cell.angle_beta
    max cardinality: 1
  intersection of: Restriction
    on property: cell.angle_beta_esd
    min cardinality: 0
  intersection of: Restriction
    on property: cell.angle_beta_esd
    max cardinality: 1
  intersection of: Restriction
    on property: cell.angle_gamma
    min cardinality: 0
  intersection of: Restriction
    on property: cell.angle_gamma
    max cardinality: 1
  intersection of: Restriction
    on property: cell.angle_gamma_esd
    min cardinality: 0
  intersection of: Restriction
    on property: cell.angle_gamma_esd
    max cardinality: 1
  intersection of: Restriction
    on property: cell.details
    min cardinality: 0
  intersection of: Restriction
    on property: cell.details
    max cardinality: 1
  intersection of: Restriction
    on property: cell.formula_units_Z
    min cardinality: 0
  intersection of: Restriction
    on property: cell.formula_units_Z
    max cardinality: 1
  intersection of: Restriction
    on property: cell.length_a
    min cardinality: 0
  intersection of: Restriction
    on property: cell.length_a
    max cardinality: 1
  intersection of: Restriction
    on property: cell.length_a_esd
    min cardinality: 0
  intersection of: Restriction
    on property: cell.length_a_esd
    max cardinality: 1
  intersection of: Restriction
    on property: cell.length_b
    min cardinality: 0
  intersection of: Restriction
    on property: cell.length_b
    max cardinality: 1
  intersection of: Restriction
    on property: cell.length_b_esd
    min cardinality: 0
  intersection of: Restriction
    on property: cell.length_b_esd
    max cardinality: 1
  intersection of: Restriction
    on property: cell.length_c
    min cardinality: 0
  intersection of: Restriction
    on property: cell.length_c
    max cardinality: 1
  intersection of: Restriction
    on property: cell.length_c_esd
    min cardinality: 0
  intersection of: Restriction
    on property: cell.length_c_esd
    max cardinality: 1
  intersection of: Restriction
    on property: cell.pdbx_unique_axis
    min cardinality: 0
  intersection of: Restriction
    on property: cell.pdbx_unique_axis
    max cardinality: 1
  intersection of: Restriction
    on property: cell.reciprocal_angle_alpha
    min cardinality: 0
  intersection of: Restriction
    on property: cell.reciprocal_angle_alpha
    max cardinality: 1
  intersection of: Restriction
    on property: cell.reciprocal_angle_alpha_esd
    min cardinality: 0
  intersection of: Restriction
    on property: cell.reciprocal_angle_alpha_esd
    max cardinality: 1
  intersection of: Restriction
    on property: cell.reciprocal_angle_beta
    min cardinality: 0
  intersection of: Restriction
    on property: cell.reciprocal_angle_beta
    max cardinality: 1
  intersection of: Restriction
    on property: cell.reciprocal_angle_beta_esd
    min cardinality: 0
  intersection of: Restriction
    on property: cell.reciprocal_angle_beta_esd
    max cardinality: 1
  intersection of: Restriction
    on property: cell.reciprocal_angle_gamma
    min cardinality: 0
  intersection of: Restriction
    on property: cell.reciprocal_angle_gamma
    max cardinality: 1
  intersection of: Restriction
    on property: cell.reciprocal_angle_gamma_esd
    min cardinality: 0
  intersection of: Restriction
    on property: cell.reciprocal_angle_gamma_esd
    max cardinality: 1
  intersection of: Restriction
    on property: cell.reciprocal_length_a
    min cardinality: 0
  intersection of: Restriction
    on property: cell.reciprocal_length_a
    max cardinality: 1
  intersection of: Restriction
    on property: cell.reciprocal_length_a_esd
    min cardinality: 0
  intersection of: Restriction
    on property: cell.reciprocal_length_a_esd
    max cardinality: 1
  intersection of: Restriction
    on property: cell.reciprocal_length_b
    min cardinality: 0
  intersection of: Restriction
    on property: cell.reciprocal_length_b
    max cardinality: 1
  intersection of: Restriction
    on property: cell.reciprocal_length_b_esd
    min cardinality: 0
  intersection of: Restriction
    on property: cell.reciprocal_length_b_esd
    max cardinality: 1
  intersection of: Restriction
    on property: cell.reciprocal_length_c
    min cardinality: 0
  intersection of: Restriction
    on property: cell.reciprocal_length_c
    max cardinality: 1
  intersection of: Restriction
    on property: cell.reciprocal_length_c_esd
    min cardinality: 0
  intersection of: Restriction
    on property: cell.reciprocal_length_c_esd
    max cardinality: 1
  intersection of: Restriction
    on property: cell.volume
    min cardinality: 0
  intersection of: Restriction
    on property: cell.volume
    max cardinality: 1
  intersection of: Restriction
    on property: cell.volume_esd
    min cardinality: 0
  intersection of: Restriction
    on property: cell.volume_esd
    max cardinality: 1
  intersection of: Restriction
    on property: cell.entry_id
    cardinality: 1

cellCategory
type: InverseFunctionalProperty
comment: This property indicates that datablock has a category element cell.
sub property of: hasCategoryElement
range: cell

cellItem
type: DatatypeProperty
comment: Abstract Datatype property for cell items.
sub property of: categoryItem
domain: cell

reference_to_cell
type: ObjectProperty
comment: cross-reference to cell
sub property of: reference to
range: cell

cell.Z_PDB
type: DatatypeProperty
sub property of: cellItem
range: integer
comment: The number of the polymeric chains in a unit cell. In the case of heteropolymers, Z is the number of occurrences of the most populous chain. This data item is provided for compatibility with the original Protein Data Bank format, and only for that purpose.

cell.angle_alpha
type: DatatypeProperty
sub property of: cellItem
range: decimal
comment: Unit-cell angle alpha of the reported structure in degrees.

cell.angle_alpha_esd
type: DatatypeProperty
sub property of: cellItem
range: decimal
comment: The standard uncertainty (estimated standard deviation) of attribute angle_alpha in category cell.

cell.angle_beta
type: DatatypeProperty
sub property of: cellItem
range: decimal
comment: Unit-cell angle beta of the reported structure in degrees.

cell.angle_beta_esd
type: DatatypeProperty
sub property of: cellItem
range: decimal
comment: The standard uncertainty (estimated standard deviation) of attribute angle_beta in category cell.

cell.angle_gamma
type: DatatypeProperty
sub property of: cellItem
range: decimal
comment: Unit-cell angle gamma of the reported structure in degrees.

cell.angle_gamma_esd
type: DatatypeProperty
sub property of: cellItem
range: decimal
comment: The standard uncertainty (estimated standard deviation) of attribute angle_gamma in category cell.

cell.details
type: DatatypeProperty
sub property of: cellItem
range: string
comment: A description of special aspects of the cell choice, noting possible alternative settings. pseudo-orthorhombic standard setting from 45 deg rotation around c

cell.formula_units_Z
type: DatatypeProperty
sub property of: cellItem
range: integer
comment: The number of the formula units in the unit cell as specified by _chemical_formula.structural, _chemical_formula.moiety or attribute sum in category chemical_formula.

cell.length_a
type: DatatypeProperty
sub property of: cellItem
range: decimal
comment: Unit-cell length a corresponding to the structure reported in angstroms.

cell.length_a_esd
type: DatatypeProperty
sub property of: cellItem
range: decimal
comment: The standard uncertainty (estimated standard deviation) of attribute length_a in category cell.

cell.length_b
type: DatatypeProperty
sub property of: cellItem
range: decimal
comment: Unit-cell length b corresponding to the structure reported in angstroms.

cell.length_b_esd
type: DatatypeProperty
sub property of: cellItem
range: decimal
comment: The standard uncertainty (estimated standard deviation) of attribute length_b in category cell.

cell.length_c
type: DatatypeProperty
sub property of: cellItem
range: decimal
comment: Unit-cell length c corresponding to the structure reported in angstroms.

cell.length_c_esd
type: DatatypeProperty
sub property of: cellItem
range: decimal
comment: The standard uncertainty (estimated standard deviation) of attribute length_c in category cell.

cell.pdbx_unique_axis
type: DatatypeProperty
sub property of: cellItem
range: string
comment: To further identify unique axis if necessary. E.g., P 21 with an unique C axis will have 'C' in this field.

cell.reciprocal_angle_alpha
type: DatatypeProperty
sub property of: cellItem
range: decimal
comment: The angle (recip-alpha) defining the reciprocal cell in degrees. (recip-alpha), (recip-alpha) and (recip-alpha) related to the angles in the real cell by: cos(recip-alpha) = [cos(beta)*cos(gamma) - cos(alpha)]/[sin(beta)*sin(gamma)] cos(recip-beta) = [cos(gamma)*cos(alpha) - cos(beta)]/[sin(gamma)*sin(alpha)] cos(recip-gamma) = [cos(alpha)*cos(beta) - cos(gamma)]/[sin(alpha)*sin(beta)] Ref: Buerger, M. J. (1942). X-ray Crystallography, p. 360. New York: John Wiley & Sons Inc.

cell.reciprocal_angle_alpha_esd
type: DatatypeProperty
sub property of: cellItem
range: decimal
comment: The estimated standard deviation of attribute reciprocal_angle_alpha in category cell.

cell.reciprocal_angle_beta
type: DatatypeProperty
sub property of: cellItem
range: decimal
comment: The angle (recip-beta) defining the reciprocal cell in degrees. (recip-alpha), (recip-alpha) and (recip-alpha) related to the angles in the real cell by: cos(recip-alpha) = [cos(beta)*cos(gamma) - cos(alpha)]/[sin(beta)*sin(gamma)] cos(recip-beta) = [cos(gamma)*cos(alpha) - cos(beta)]/[sin(gamma)*sin(alpha)] cos(recip-gamma) = [cos(alpha)*cos(beta) - cos(gamma)]/[sin(alpha)*sin(beta)] Ref: Buerger, M. J. (1942). X-ray Crystallography, p. 360. New York: John Wiley & Sons Inc.

cell.reciprocal_angle_beta_esd
type: DatatypeProperty
sub property of: cellItem
range: decimal
comment: The estimated standard deviation of attribute reciprocal_angle_beta in category cell.

cell.reciprocal_angle_gamma
type: DatatypeProperty
sub property of: cellItem
range: decimal
comment: The angle (recip-gamma) defining the reciprocal cell in degrees. (recip-alpha), (recip-alpha) and (recip-alpha) related to the angles in the real cell by: cos(recip-alpha) = [cos(beta)*cos(gamma) - cos(alpha)]/[sin(beta)*sin(gamma)] cos(recip-beta) = [cos(gamma)*cos(alpha) - cos(beta)]/[sin(gamma)*sin(alpha)] cos(recip-gamma) = [cos(alpha)*cos(beta) - cos(gamma)]/[sin(alpha)*sin(beta)] Ref: Buerger, M. J. (1942). X-ray Crystallography, p. 360. New York: John Wiley & Sons Inc.

cell.reciprocal_angle_gamma_esd
type: DatatypeProperty
sub property of: cellItem
range: decimal
comment: The estimated standard deviation of attribute reciprocal_angle_gamma in category cell.

cell.reciprocal_length_a
type: DatatypeProperty
sub property of: cellItem
range: decimal
comment: The reciprocal cell length (recip-a) in inverse Angstroms. (recip-a), (recip-b) and (recip-c) are related to the real cell by the following equation: recip-a = b*c*sin(alpha)/V recip-b = c*a*sin(beta)/V recip-c = a*b*sin(gamma)/V where V is the cell volume. Ref: Buerger, M. J. (1942). X-ray Crystallography, p. 360. New York: John Wiley & Sons Inc.

cell.reciprocal_length_a_esd
type: DatatypeProperty
sub property of: cellItem
range: decimal
comment: The estimated standard deviation of attribute reciprocal_length_a in category cell.

cell.reciprocal_length_b
type: DatatypeProperty
sub property of: cellItem
range: decimal
comment: The reciprocal cell length (recip-b) in inverse Angstroms. (recip-a), (recip-b) and (recip-c) are related to the real cell by the following equation: recip-a = b*c*sin(alpha)/V recip-b = c*a*sin(beta)/V recip-c = a*b*sin(gamma)/V where V is the cell volume. Ref: Buerger, M. J. (1942). X-ray Crystallography, p. 360. New York: John Wiley & Sons Inc.

cell.reciprocal_length_b_esd
type: DatatypeProperty
sub property of: cellItem
range: decimal
comment: The estimated standard deviation of attribute reciprocal_length_b in category cell.

cell.reciprocal_length_c
type: DatatypeProperty
sub property of: cellItem
range: decimal
comment: The reciprocal cell length (recip-c) in inverse Angstroms. (recip-a), (recip-b) and (recip-c) are related to the real cell by the following equation: recip-a = b*c*sin(alpha)/V recip-b = c*a*sin(beta)/V recip-c = a*b*sin(gamma)/V where V is the cell volume. Ref: Buerger, M. J. (1942). X-ray Crystallography, p. 360. New York: John Wiley & Sons Inc.

cell.reciprocal_length_c_esd
type: DatatypeProperty
sub property of: cellItem
range: decimal
comment: The estimated standard deviation of attribute reciprocal_length_c in category cell.

cell.volume
type: DatatypeProperty
sub property of: cellItem
range: decimal
comment: Cell volume V in angstroms cubed. V = a b c (1 - cos^2^~alpha~ - cos^2^~beta~ - cos^2^~gamma~ + 2 cos~alpha~ cos~beta~ cos~gamma~)^1/2^ a = attribute length_a in category cell b = attribute length_b in category cell c = attribute length_c in category cell alpha = attribute angle_alpha in category cell beta = attribute angle_beta in category cell gamma = attribute angle_gamma in category cell

cell.volume_esd
type: DatatypeProperty
sub property of: cellItem
range: decimal
comment: The standard uncertainty (estimated standard deviation) of attribute volume in category cell.

cell.entry_id
type: DatatypeProperty
sub property of: cellItem
range: string
comment: This data item is a pointer to attribute id in category entry in the ENTRY category.

cell_measurement
type: Class
comment: Data items in the CELL_MEASUREMENT category record details about the measurement of the crystallographic cell parameters. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:cell_measurementCategory> <PDBx:cell_measurement entry_id="5HVP"> <PDBx:temp>293</PDBx:temp> <PDBx:temp_esd>3</PDBx:temp_esd> <PDBx:theta_max>31</PDBx:theta_max> <PDBx:theta_min>11</PDBx:theta_min> <PDBx:wavelength>1.54</PDBx:wavelength> </PDBx:cell_measurement> </PDBx:cell_measurementCategory> Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. <PDBx:cell_measurementCategory> <PDBx:cell_measurement entry_id="1TOZ"> <PDBx:reflns_used>25</PDBx:reflns_used> <PDBx:temp>293</PDBx:temp> <PDBx:theta_max>31</PDBx:theta_max> <PDBx:theta_min>25</PDBx:theta_min> </PDBx:cell_measurement> </PDBx:cell_measurementCategory>
subclass of: Class
  intersection of: CategoryElement
  intersection of: Restriction
    on property: cell_measurement.pressure
    min cardinality: 0
  intersection of: Restriction
    on property: cell_measurement.pressure
    max cardinality: 1
  intersection of: Restriction
    on property: cell_measurement.pressure_esd
    min cardinality: 0
  intersection of: Restriction
    on property: cell_measurement.pressure_esd
    max cardinality: 1
  intersection of: Restriction
    on property: cell_measurement.radiation
    min cardinality: 0
  intersection of: Restriction
    on property: cell_measurement.radiation
    max cardinality: 1
  intersection of: Restriction
    on property: cell_measurement.reflns_used
    min cardinality: 0
  intersection of: Restriction
    on property: cell_measurement.reflns_used
    max cardinality: 1
  intersection of: Restriction
    on property: cell_measurement.temp
    min cardinality: 0
  intersection of: Restriction
    on property: cell_measurement.temp
    max cardinality: 1
  intersection of: Restriction
    on property: cell_measurement.temp_esd
    min cardinality: 0
  intersection of: Restriction
    on property: cell_measurement.temp_esd
    max cardinality: 1
  intersection of: Restriction
    on property: cell_measurement.theta_max
    min cardinality: 0
  intersection of: Restriction
    on property: cell_measurement.theta_max
    max cardinality: 1
  intersection of: Restriction
    on property: cell_measurement.theta_min
    min cardinality: 0
  intersection of: Restriction
    on property: cell_measurement.theta_min
    max cardinality: 1
  intersection of: Restriction
    on property: cell_measurement.wavelength
    min cardinality: 0
  intersection of: Restriction
    on property: cell_measurement.wavelength
    max cardinality: 1
  intersection of: Restriction
    on property: cell_measurement.entry_id
    cardinality: 1

cell_measurementCategory
type: InverseFunctionalProperty
comment: This property indicates that datablock has a category element cell_measurement.
sub property of: hasCategoryElement
range: cell_measurement

cell_measurementItem
type: DatatypeProperty
comment: Abstract Datatype property for cell_measurement items.
sub property of: categoryItem
domain: cell_measurement

reference_to_cell_measurement
type: ObjectProperty
comment: cross-reference to cell_measurement
sub property of: reference to
range: cell_measurement

cell_measurement.pressure
type: DatatypeProperty
sub property of: cell_measurementItem
range: decimal
comment: The pressure in kilopascals at which the unit-cell parameters were measured (not the pressure at which the sample was synthesized).

cell_measurement.pressure_esd
type: DatatypeProperty
sub property of: cell_measurementItem
range: decimal
comment: The standard uncertainty (estimated standard deviation) of attribute pressure in category cell_measurement.

cell_measurement.radiation
type: DatatypeProperty
sub property of: cell_measurementItem
range: string
comment: Description of the radiation used to measure the unit-cell data. See also attribute wavelength in category cell_measurement. neutron Cu K\a synchrotron

cell_measurement.reflns_used
type: DatatypeProperty
sub property of: cell_measurementItem
range: integer
comment: The total number of reflections used to determine the unit cell. These reflections may be specified as CELL_MEASUREMENT_REFLN data items.

cell_measurement.temp
type: DatatypeProperty
sub property of: cell_measurementItem
range: decimal
comment: The temperature in kelvins at which the unit-cell parameters were measured (not the temperature of synthesis).

cell_measurement.temp_esd
type: DatatypeProperty
sub property of: cell_measurementItem
range: decimal
comment: The standard uncertainty (estimated standard deviation) of attribute temp in category cell_measurement.

cell_measurement.theta_max
type: DatatypeProperty
sub property of: cell_measurementItem
range: decimal
comment: The maximum theta angle of reflections used to measure the unit cell in degrees.

cell_measurement.theta_min
type: DatatypeProperty
sub property of: cell_measurementItem
range: decimal
comment: The minimum theta angle of reflections used to measure the unit cell in degrees.

cell_measurement.wavelength
type: DatatypeProperty
sub property of: cell_measurementItem
range: decimal
comment: The wavelength in angstroms of the radiation used to measure the unit cell. If this is not specified, the wavelength is assumed to be that specified in the category DIFFRN_RADIATION_WAVELENGTH.

cell_measurement.entry_id
type: DatatypeProperty
sub property of: cell_measurementItem
range: string
comment: This data item is a pointer to attribute id in category entry in the ENTRY category.

cell_measurement_refln
type: Class
comment: Data items in the CELL_MEASUREMENT_REFLN category record details about the reflections used to determine the crystallographic cell parameters. The CELL_MEASUREMENT_REFLN data items would in general be used only for diffractometer data. Example 1 - extracted from the CAD-4 listing of Rb~2~S~2~O~6~ at room temperature (unpublished). <PDBx:cell_measurement_reflnCategory> <PDBx:cell_measurement_refln index_h="-2" index_k="4" index_l="1"> <PDBx:theta>8.67</PDBx:theta> </PDBx:cell_measurement_refln> <PDBx:cell_measurement_refln index_h="0" index_k="3" index_l="2"> <PDBx:theta>9.45</PDBx:theta> </PDBx:cell_measurement_refln> <PDBx:cell_measurement_refln index_h="3" index_k="0" index_l="2"> <PDBx:theta>9.46</PDBx:theta> </PDBx:cell_measurement_refln> <PDBx:cell_measurement_refln index_h="-3" index_k="4" index_l="1"> <PDBx:theta>8.93</PDBx:theta> </PDBx:cell_measurement_refln> <PDBx:cell_measurement_refln index_h="-2" index_k="1" index_l="-2"> <PDBx:theta>7.53</PDBx:theta> </PDBx:cell_measurement_refln> <PDBx:cell_measurement_refln index_h="10" index_k="0" index_l="0"> <PDBx:theta>23.77</PDBx:theta> </PDBx:cell_measurement_refln> <PDBx:cell_measurement_refln index_h="0" index_k="10" index_l="0"> <PDBx:theta>23.78</PDBx:theta> </PDBx:cell_measurement_refln> <PDBx:cell_measurement_refln index_h="-5" index_k="4" index_l="1"> <PDBx:theta>11.14</PDBx:theta> </PDBx:cell_measurement_refln> </PDBx:cell_measurement_reflnCategory>
subclass of: Class
  intersection of: CategoryElement
  intersection of: Restriction
    on property: cell_measurement_refln.theta
    min cardinality: 0
  intersection of: Restriction
    on property: cell_measurement_refln.theta
    max cardinality: 1
  intersection of: Restriction
    on property: cell_measurement_refln.index_h
    cardinality: 1
  intersection of: Restriction
    on property: cell_measurement_refln.index_k
    cardinality: 1
  intersection of: Restriction
    on property: cell_measurement_refln.index_l
    cardinality: 1

cell_measurement_reflnCategory
type: InverseFunctionalProperty
comment: This property indicates that datablock has a category element cell_measurement_refln.
sub property of: hasCategoryElement
range: cell_measurement_refln

cell_measurement_reflnItem
type: DatatypeProperty
comment: Abstract Datatype property for cell_measurement_refln items.
sub property of: categoryItem
domain: cell_measurement_refln

reference_to_cell_measurement_refln
type: ObjectProperty
comment: cross-reference to cell_measurement_refln
sub property of: reference to
range: cell_measurement_refln

cell_measurement_refln.theta
type: DatatypeProperty
sub property of: cell_measurement_reflnItem
range: decimal
comment: Theta angle for a reflection used for measurement of the unit cell in degrees.

cell_measurement_refln.index_h
type: DatatypeProperty
sub property of: cell_measurement_reflnItem
range: integer
comment: Miller index h of a reflection used for measurement of the unit cell.

cell_measurement_refln.index_k
type: DatatypeProperty
sub property of: cell_measurement_reflnItem
range: integer
comment: Miller index k of a reflection used for measurement of the unit cell.

cell_measurement_refln.index_l
type: DatatypeProperty
sub property of: cell_measurement_reflnItem
range: integer
comment: Miller index l of a reflection used for measurement of the unit cell.

chem_comp
type: Class
comment: Data items in the CHEM_COMP category give details about each of the chemical components from which the relevant chemical structures can be constructed, such as name, mass or charge. The related categories CHEM_COMP_ATOM, CHEM_COMP_BOND, CHEM_COMP_ANGLE etc. describe the detailed geometry of these chemical components. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:chem_compCategory> <PDBx:chem_comp id="phe"> <PDBx:model_source>1987 Protin/Prolsq Ideals file</PDBx:model_source> <PDBx:name>phenylalanine</PDBx:name> </PDBx:chem_comp> <PDBx:chem_comp id="val"> <PDBx:model_source>1987 Protin/Prolsq Ideals file</PDBx:model_source> <PDBx:name>alanine</PDBx:name> </PDBx:chem_comp> </PDBx:chem_compCategory>
subclass of: Class
  intersection of: CategoryElement
  intersection of: Restriction
    on property: chem_comp.formula
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp.formula
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp.formula_weight
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp.formula_weight
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp.model_details
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp.model_details
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp.model_erf
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp.model_erf
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp.model_source
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp.model_source
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp.mon_nstd_class
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp.mon_nstd_class
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp.mon_nstd_details
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp.mon_nstd_details
    max cardinality: 1
  intersection of: Restriction
    on property: chem comp.mon nstd flag
    min cardinality: 0
  intersection of: Restriction
    on property: chem comp.mon nstd flag
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp.mon_nstd_parent
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp.mon_nstd_parent
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp.mon_nstd_parent_comp_id
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp.mon_nstd_parent_comp_id
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp.name
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp.name
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp.number_atoms_all
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp.number_atoms_all
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp.number_atoms_nh
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp.number_atoms_nh
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp.one_letter_code
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp.one_letter_code
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp.pdbx_ambiguous_flag
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp.pdbx_ambiguous_flag
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp.pdbx_component_no
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp.pdbx_component_no
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp.pdbx_formal_charge
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp.pdbx_formal_charge
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp.pdbx_ideal_coordinates_details
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp.pdbx_ideal_coordinates_details
    max cardinality: 1
  intersection of: Restriction
    on property: chem comp.pdbx ideal coordinates missing flag
    min cardinality: 0
  intersection of: Restriction
    on property: chem comp.pdbx ideal coordinates missing flag
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp.pdbx_initial_date
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp.pdbx_initial_date
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp.pdbx_model_coordinates_db_code
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp.pdbx_model_coordinates_db_code
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp.pdbx_model_coordinates_details
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp.pdbx_model_coordinates_details
    max cardinality: 1
  intersection of: Restriction
    on property: chem comp.pdbx model coordinates missing flag
    min cardinality: 0
  intersection of: Restriction
    on property: chem comp.pdbx model coordinates missing flag
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp.pdbx_modification_details
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp.pdbx_modification_details
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp.pdbx_modified_date
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp.pdbx_modified_date
    max cardinality: 1
  intersection of: Restriction
    on property: chem comp.pdbx processing site
    min cardinality: 0
  intersection of: Restriction
    on property: chem comp.pdbx processing site
    max cardinality: 1
  intersection of: Restriction
    on property: chem comp.pdbx release status
    min cardinality: 0
  intersection of: Restriction
    on property: chem comp.pdbx release status
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp.pdbx_replaced_by
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp.pdbx_replaced_by
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp.pdbx_replaces
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp.pdbx_replaces
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp.pdbx_subcomponent_list
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp.pdbx_subcomponent_list
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp.pdbx_synonyms
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp.pdbx_synonyms
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp.pdbx_type
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp.pdbx_type
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp.three_letter_code
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp.three_letter_code
    max cardinality: 1

chem_compCategory
type: InverseFunctionalProperty
comment: This property indicates that datablock has a category element chem_comp.
sub property of: hasCategoryElement
range: chem_comp

chem_compItem
type: DatatypeProperty
comment: Abstract Datatype property for chem_comp items.
sub property of: categoryItem
domain: chem_comp

reference_to_chem_comp
type: ObjectProperty
comment: cross-reference to chem_comp
sub property of: reference to
range: chem_comp

chem_comp.formula
type: DatatypeProperty
sub property of: chem_compItem
range: string
comment: The formula for the chemical component. Formulae are written according to the following rules: (1) Only recognized element symbols may be used. (2) Each element symbol is followed by a 'count' number. A count of '1' may be omitted. (3) A space or parenthesis must separate each cluster of (element symbol + count), but in general parentheses are not used. (4) The order of elements depends on whether carbon is present or not. If carbon is present, the order should be: C, then H, then the other elements in alphabetical order of their symbol. If carbon is not present, the elements are listed purely in alphabetic order of their symbol. This is the 'Hill' system used by Chemical Abstracts. C18 H19 N7 O8 S

chem_comp.formula_weight
type: DatatypeProperty
sub property of: chem_compItem
range: decimal
comment: Formula mass in daltons of the chemical component.

chem_comp.model_details
type: DatatypeProperty
sub property of: chem_compItem
range: string
comment: A description of special aspects of the generation of the coordinates for the model of the component. geometry idealized but not minimized

chem_comp.model_erf
type: DatatypeProperty
sub property of: chem_compItem
range: string
comment: A pointer to an external reference file from which the atomic description of the component is taken.

chem_comp.model_source
type: DatatypeProperty
sub property of: chem_compItem
range: string
comment: The source of the coordinates for the model of the component. CSD entry ABCDEF built using Quanta/Charmm

chem_comp.mon_nstd_class
type: DatatypeProperty
sub property of: chem_compItem
range: string
comment: A description of the class of a nonstandard monomer if the nonstandard monomer represents a modification of a standard monomer. iodinated base phosphorylated amino acid brominated base modified amino acid glycosylated amino acid

chem_comp.mon_nstd_details
type: DatatypeProperty
sub property of: chem_compItem
range: string
comment: A description of special details of a nonstandard monomer.

chem comp.mon nstd flag
type: DatatypeProperty
sub property of: chem_compItem
domain: chem_comp
range: DataRange
  one of: no
  one of: n
  one of: yes
  one of: y
comment: 'yes' indicates that this is a 'standard' monomer, 'no' indicates that it is 'nonstandard'. Nonstandard monomers should be described in more detail using the _chem_comp.mon_nstd_parent, _chem_comp.mon_nstd_class and attribute mon_nstd_details in category chem_comp data items.

chem_comp.mon_nstd_parent
type: DatatypeProperty
sub property of: chem_compItem
range: string
comment: The name of the parent monomer of the nonstandard monomer, if the nonstandard monomer represents a modification of a standard monomer. tyrosine cytosine

chem_comp.mon_nstd_parent_comp_id
type: DatatypeProperty
sub property of: chem_compItem
range: string
comment: The identifier for the parent component of the nonstandard component. May be be a comma separated list if this component is derived from multiple components. Items in this indirectly point to attribute id in category chem_comp in the CHEM_COMP category.

chem_comp.name
type: DatatypeProperty
sub property of: chem_compItem
range: string
comment: The full name of the component. alanine valine adenine cytosine

chem_comp.number_atoms_all
type: DatatypeProperty
sub property of: chem_compItem
range: integer
comment: The total number of atoms in the component.

chem_comp.number_atoms_nh
type: DatatypeProperty
sub property of: chem_compItem
range: integer
comment: The number of non-hydrogen atoms in the component.

chem_comp.one_letter_code
type: DatatypeProperty
sub property of: chem_compItem
range: string
comment: For standard polymer components, the one-letter code for the component. For non-standard polymer components, the one-letter code for parent component if this exists; otherwise, the one-letter code should be given as 'X'. alanine or adenine A ambiguous asparagine/aspartic acid B arginine R asparagine N aspartic acid D cysteine or cystine or cytosine C glutamine Q glutamic acid E ambiguous glutamine/glutamic acid Z glycine or guanine G histidine H isoleucine I leucine L lysine K methionine M phenylalanine F proline P serine S threonine or thymine T tryptophan W tyrosine Y valine V uracil U water O other X

chem_comp.pdbx_ambiguous_flag
type: DatatypeProperty
sub property of: chem_compItem
range: string
comment: A preliminary classification used by PDB to indicate that the chemistry of this component while described as clearly as possible is still ambiguous. Software tools may not be able to process this component definition.

chem_comp.pdbx_component_no
type: DatatypeProperty
sub property of: chem_compItem
range: integer
comment: A serial number used by PDB in the FORMUL record. 3

chem_comp.pdbx_formal_charge
type: DatatypeProperty
sub property of: chem_compItem
range: integer
comment: The net integer charge assigned to this component. This is the formal charge assignment normally found in chemical diagrams.

chem_comp.pdbx_ideal_coordinates_details
type: DatatypeProperty
sub property of: chem_compItem
range: string
comment: This data item identifies the source of the ideal coordinates in the component definition.

chem comp.pdbx ideal coordinates missing flag
type: DatatypeProperty
sub property of: chem_compItem
domain: chem_comp
range: DataRange
  one of: Y
  one of: N
comment: This data item identifies if ideal coordinates are missing in this definition.

chem_comp.pdbx_initial_date
type: DatatypeProperty
sub property of: chem_compItem
range: date
comment: Date component was added to database.

chem_comp.pdbx_model_coordinates_db_code
type: DatatypeProperty
sub property of: chem_compItem
range: string
comment: This data item identifies the PDB database code from which the heavy atom model coordinates were obtained.

chem_comp.pdbx_model_coordinates_details
type: DatatypeProperty
sub property of: chem_compItem
range: string
comment: This data item provides additional details about the model coordinates in the component definition.

chem comp.pdbx model coordinates missing flag
type: DatatypeProperty
sub property of: chem_compItem
domain: chem_comp
range: DataRange
  one of: Y
  one of: N
comment: This data item identifies if model coordinates are missing in this definition.

chem_comp.pdbx_modification_details
type: DatatypeProperty
sub property of: chem_compItem
range: string
comment: For nonstandard components a text description of modification of the parent component. ATP

chem_comp.pdbx_modified_date
type: DatatypeProperty
sub property of: chem_compItem
range: date
comment: Date component was last modified.

chem comp.pdbx processing site
type: DatatypeProperty
sub property of: chem_compItem
domain: chem_comp
range: DataRange
  one of: MSD
  one of: PDBJ
  one of: RCSB
comment: This data item identifies the deposition site that processed this chemical component defintion.

chem comp.pdbx release status
type: DatatypeProperty
sub property of: chem_compItem
domain: chem_comp
range: DataRange
  one of: REL
  one of: HOLD
  one of: HPUB
  one of: OBS
  one of: DEL
comment: This data item holds the current release status for the component.

chem_comp.pdbx_replaced_by
type: DatatypeProperty
sub property of: chem_compItem
range: string
comment: Identifies the attribute id in category chem_comp of the component that has replaced this component. q11 tvx

chem_comp.pdbx_replaces
type: DatatypeProperty
sub property of: chem_compItem
range: string
comment: Identifies the attribute id's in category chem_comp of the components which have been replaced by this component. Multiple id codes should be separated by commas. q11 tvx,atv

chem_comp.pdbx_subcomponent_list
type: DatatypeProperty
sub property of: chem_compItem
range: string
comment: The list of subcomponents contained in this component. TSM DPH HIS CHF EMR

chem_comp.pdbx_synonyms
type: DatatypeProperty
sub property of: chem_compItem
range: string
comment: Synonym list for the component. ATP

chem_comp.pdbx_type
type: DatatypeProperty
sub property of: chem_compItem
range: string
comment: A preliminary classification used by PDB.

chem_comp.three_letter_code
type: DatatypeProperty
sub property of: chem_compItem
range: string
comment: For standard polymer components, the common three-letter code for the component. Non-standard polymer components and non-polymer components are also assigned three-letter-codes. For ambiguous polymer components three-letter code should be given as 'UNK'. Ambiguous ions are assigned the code 'UNX'. Ambiguous non-polymer components are assigned the code 'UNL'. alanine ALA arginine ARG asparagine ASN aspartic acid ASP ambiguous asparagine/aspartic acid ASX cysteine CYS glutamine GLN glutamic acid GLU glycine GLY ambiguous glutamine/glutamic acid GLX histidine HIS isoleucine ILE leucine LEU lysine LYS methionine MET phenylalanine PHE proline PRO serine SER threonine THR tryptophan TRP tyrosine TRY valine VAL 1-methyladenosine 1MA 5-methylcytosine 5MC 2(prime)-O-methylcytodine OMC 1-methylguanosine 1MG N(2)-methylguanosine 2MG N(2)-dimethylguanosine M2G 7-methylguanosine 7MG 2(prime)-O-methylguanosine 0MG dihydrouridine H2U ribosylthymidine 5MU pseudouridine PSU acetic acid ACE formic acid FOR water HOH other UNK

chem comp.type
type: DatatypeProperty
sub property of: chem_compItem
domain: chem_comp
range: DataRange
  one of: D-peptide linking
  one of: L-peptide linking
  one of: D-peptide NH3 amino terminus
  one of: L-peptide NH3 amino terminus
  one of: D-peptide COOH carboxy terminus
  one of: L-peptide COOH carboxy terminus
  one of: DNA linking
  one of: RNA linking
  one of: L-RNA linking
  one of: L-DNA linking
  one of: DNA OH 5 prime terminus
  one of: RNA OH 5 prime terminus
  one of: DNA OH 3 prime terminus
  one of: RNA OH 3 prime terminus
  one of: D-saccharide 1,4 and 1,4 linking
  one of: L-saccharide 1,4 and 1,4 linking
  one of: D-saccharide 1,4 and 1,6 linking
  one of: L-saccharide 1,4 and 1,6 linking
  one of: L-saccharide
  one of: D-saccharide
  one of: saccharide
  one of: non-polymer
  one of: peptide linking
  one of: peptide-like
  one of: other
comment: For standard polymer components, the type of the monomer. Note that monomers that will form polymers are of three types: linking monomers, monomers with some type of N-terminal (or 5') cap and monomers with some type of C-terminal (or 3') cap.

chem_comp.id
type: DatatypeProperty
sub property of: chem_compItem
range: string
comment: The value of attribute id in category chem_comp must uniquely identify each item in the CHEM_COMP list. For protein polymer entities, this is the three-letter code for the amino acid. For nucleic acid polymer entities, this is the one-letter code for the base. ALA VAL DG C

chem_comp_angle
type: Class
comment: Data items in the CHEM_COMP_ANGLE category record details about angles in a chemical component. Angles are designated by three atoms, with the second atom forming the vertex of the angle. Target values may be specified as angles in degrees, as a distance between the first and third atoms, or both. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:chem_comp_angleCategory> <PDBx:chem_comp_angle atom_id_1="N" atom_id_2="CA" atom_id_3="C" comp_id="PHE"> <PDBx:value_angle>110.8</PDBx:value_angle> </PDBx:chem_comp_angle> <PDBx:chem_comp_angle atom_id_1="N" atom_id_2="CA" atom_id_3="CB" comp_id="PHE"> <PDBx:value_angle>110.1</PDBx:value_angle> </PDBx:chem_comp_angle> <PDBx:chem_comp_angle atom_id_1="C" atom_id_2="CA" atom_id_3="CB" comp_id="PHE"> <PDBx:value_angle>110.3</PDBx:value_angle> </PDBx:chem_comp_angle> <PDBx:chem_comp_angle atom_id_1="C" atom_id_2="CA" atom_id_3="HA" comp_id="PHE"> <PDBx:value_angle>108.3</PDBx:value_angle> </PDBx:chem_comp_angle> <PDBx:chem_comp_angle atom_id_1="CA" atom_id_2="C" atom_id_3="O" comp_id="PHE"> <PDBx:value_angle>118.4</PDBx:value_angle> </PDBx:chem_comp_angle> <PDBx:chem_comp_angle atom_id_1="CA" atom_id_2="C" atom_id_3="OXT" comp_id="PHE"> <PDBx:value_angle>117.8</PDBx:value_angle> </PDBx:chem_comp_angle> <PDBx:chem_comp_angle atom_id_1="CA" atom_id_2="CB" atom_id_3="CG" comp_id="PHE"> <PDBx:value_angle>114.0</PDBx:value_angle> </PDBx:chem_comp_angle> <PDBx:chem_comp_angle atom_id_1="O" atom_id_2="C" atom_id_3="OXT" comp_id="PHE"> <PDBx:value_angle>123.8</PDBx:value_angle> </PDBx:chem_comp_angle> <PDBx:chem_comp_angle atom_id_1="CB" atom_id_2="CG" atom_id_3="CD1" comp_id="PHE"> <PDBx:value_angle>120.8</PDBx:value_angle> </PDBx:chem_comp_angle> <PDBx:chem_comp_angle atom_id_1="CB" atom_id_2="CG" atom_id_3="CD2" comp_id="PHE"> <PDBx:value_angle>120.5</PDBx:value_angle> </PDBx:chem_comp_angle> </PDBx:chem_comp_angleCategory>
subclass of: Class
  intersection of: CategoryElement
  intersection of: Restriction
    on property: chem_comp_angle.value_angle
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp_angle.value_angle
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp_angle.value_angle_esd
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp_angle.value_angle_esd
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp_angle.value_dist
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp_angle.value_dist
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp_angle.value_dist_esd
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp_angle.value_dist_esd
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp_angle.atom_id_1
    cardinality: 1
  intersection of: Restriction
    on property: chem_comp_angle.atom_id_2
    cardinality: 1
  intersection of: Restriction
    on property: chem_comp_angle.atom_id_3
    cardinality: 1
  intersection of: Restriction
    on property: chem_comp_angle.comp_id
    cardinality: 1

chem_comp_angleCategory
type: InverseFunctionalProperty
comment: This property indicates that datablock has a category element chem_comp_angle.
sub property of: hasCategoryElement
range: chem_comp_angle

chem_comp_angleItem
type: DatatypeProperty
comment: Abstract Datatype property for chem_comp_angle items.
sub property of: categoryItem
domain: chem_comp_angle

reference_to_chem_comp_angle
type: ObjectProperty
comment: cross-reference to chem_comp_angle
sub property of: reference to
range: chem_comp_angle

chem_comp_angle.value_angle
type: DatatypeProperty
sub property of: chem_comp_angleItem
range: decimal
comment: The value that should be taken as the target value for the angle associated with the specified atoms, expressed in degrees.

chem_comp_angle.value_angle_esd
type: DatatypeProperty
sub property of: chem_comp_angleItem
range: decimal
comment: The standard uncertainty (estimated standard deviation) of attribute value_angle in category chem_comp_angle.

chem_comp_angle.value_dist
type: DatatypeProperty
sub property of: chem_comp_angleItem
range: decimal
comment: The value that should be taken as the target value for the angle associated with the specified atoms, expressed as the distance between the atoms specified by attribute atom_id_1 in category chem_comp_angle and attribute atom_id_3 in category chem_comp_angle.

chem_comp_angle.value_dist_esd
type: DatatypeProperty
sub property of: chem_comp_angleItem
range: decimal
comment: The standard uncertainty (estimated standard deviation) of attribute value_dist in category chem_comp_angle.

chem_comp_angle.atom_id_1
type: DatatypeProperty
sub property of: chem_comp_angleItem
range: string
comment: The ID of the first of the three atoms that define the angle. This data item is a pointer to attribute atom_id in category chem_comp_atom in the CHEM_COMP_ATOM category.

chem_comp_angle.atom_id_2
type: DatatypeProperty
sub property of: chem_comp_angleItem
range: string
comment: The ID of the second of the three atoms that define the angle. The second atom is taken to be the apex of the angle. This data item is a pointer to attribute atom_id in category chem_comp_atom in the CHEM_COMP_ATOM category.

chem_comp_angle.atom_id_3
type: DatatypeProperty
sub property of: chem_comp_angleItem
range: string
comment: The ID of the third of the three atoms that define the angle. This data item is a pointer to attribute atom_id in category chem_comp_atom in the CHEM_COMP_ATOM category.

chem_comp_angle.comp_id
type: DatatypeProperty
sub property of: chem_comp_angleItem
range: string
comment: This data item is a pointer to attribute id in category chem_comp in the CHEM_COMP category.

chem_comp_atom
type: Class
comment: Data items in the CHEM_COMP_ATOM category record details about the atoms in a chemical component. Specifying the atomic coordinates for the components in this category is an alternative to specifying the structure of the component via bonds, angles, planes etc. in the appropriate CHEM_COMP subcategories. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:chem_comp_atomCategory> <PDBx:chem_comp_atom atom_id="N" comp_id="phe"> <PDBx:model_Cartn_x>1.20134</PDBx:model_Cartn_x> <PDBx:model_Cartn_y>0.84658</PDBx:model_Cartn_y> <PDBx:model_Cartn_z>0.00000</PDBx:model_Cartn_z> <PDBx:substruct_code>main</PDBx:substruct_code> <PDBx:type_symbol>N</PDBx:type_symbol> </PDBx:chem_comp_atom> <PDBx:chem_comp_atom atom_id="CA" comp_id="phe"> <PDBx:model_Cartn_x>0.00000</PDBx:model_Cartn_x> <PDBx:model_Cartn_y>0.00000</PDBx:model_Cartn_y> <PDBx:model_Cartn_z>0.00000</PDBx:model_Cartn_z> <PDBx:substruct_code>main</PDBx:substruct_code> <PDBx:type_symbol>C</PDBx:type_symbol> </PDBx:chem_comp_atom> <PDBx:chem_comp_atom atom_id="C" comp_id="phe"> <PDBx:model_Cartn_x>-1.25029</PDBx:model_Cartn_x> <PDBx:model_Cartn_y>0.88107</PDBx:model_Cartn_y> <PDBx:model_Cartn_z>0.00000</PDBx:model_Cartn_z> <PDBx:substruct_code>main</PDBx:substruct_code> <PDBx:type_symbol>C</PDBx:type_symbol> </PDBx:chem_comp_atom> <PDBx:chem_comp_atom atom_id="O" comp_id="phe"> <PDBx:model_Cartn_x>-2.18525</PDBx:model_Cartn_x> <PDBx:model_Cartn_y>0.66029</PDBx:model_Cartn_y> <PDBx:model_Cartn_z>-0.78409</PDBx:model_Cartn_z> <PDBx:substruct_code>main</PDBx:substruct_code> <PDBx:type_symbol>O</PDBx:type_symbol> </PDBx:chem_comp_atom> <PDBx:chem_comp_atom atom_id="CB" comp_id="phe"> <PDBx:model_Cartn_x>0.00662</PDBx:model_Cartn_x> <PDBx:model_Cartn_y>-1.03603</PDBx:model_Cartn_y> <PDBx:model_Cartn_z>1.11081</PDBx:model_Cartn_z> <PDBx:substruct_code>side</PDBx:substruct_code> <PDBx:type_symbol>C</PDBx:type_symbol> </PDBx:chem_comp_atom> <PDBx:chem_comp_atom at…
subclass of: Class
  intersection of: CategoryElement
  intersection of: Restriction
    on property: chem_comp_atom.alt_atom_id
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp_atom.alt_atom_id
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp_atom.charge
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp_atom.charge
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp_atom.model_Cartn_x
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp_atom.model_Cartn_x
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp_atom.model_Cartn_x_esd
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp_atom.model_Cartn_x_esd
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp_atom.model_Cartn_y
    min cardinality: 0
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    on property: chem_comp_atom.model_Cartn_y
    max cardinality: 1
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    on property: chem_comp_atom.model_Cartn_y_esd
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp_atom.model_Cartn_y_esd
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp_atom.model_Cartn_z
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp_atom.model_Cartn_z
    max cardinality: 1
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    on property: chem_comp_atom.model_Cartn_z_esd
    min cardinality: 0
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    on property: chem_comp_atom.model_Cartn_z_esd
    max cardinality: 1
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    min cardinality: 0
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    on property: chem_comp_atom.partial_charge
    max cardinality: 1
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    on property: chem_comp_atom.pdbx_align
    min cardinality: 0
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    on property: chem_comp_atom.pdbx_align
    max cardinality: 1
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    on property: chem_comp_atom.pdbx_alt_atom_id
    min cardinality: 0
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    on property: chem_comp_atom.pdbx_alt_atom_id
    max cardinality: 1
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    on property: chem_comp_atom.pdbx_alt_comp_id
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp_atom.pdbx_alt_comp_id
    max cardinality: 1
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    on property: chem comp atom.pdbx aromatic flag
    min cardinality: 0
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    on property: chem comp atom.pdbx aromatic flag
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp_atom.pdbx_component_atom_id
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp_atom.pdbx_component_atom_id
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp_atom.pdbx_component_comp_id
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp_atom.pdbx_component_comp_id
    max cardinality: 1
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    on property: chem comp atom.pdbx leaving atom flag
    min cardinality: 0
  intersection of: Restriction
    on property: chem comp atom.pdbx leaving atom flag
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp_atom.pdbx_model_Cartn_x_ideal
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp_atom.pdbx_model_Cartn_x_ideal
    max cardinality: 1
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    on property: chem_comp_atom.pdbx_model_Cartn_y_ideal
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp_atom.pdbx_model_Cartn_y_ideal
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp_atom.pdbx_model_Cartn_z_ideal
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp_atom.pdbx_model_Cartn_z_ideal
    max cardinality: 1
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    on property: chem_comp_atom.pdbx_ordinal
    min cardinality: 0
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    on property: chem_comp_atom.pdbx_ordinal
    max cardinality: 1
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    on property: chem comp atom.pdbx stereo config
    min cardinality: 0
  intersection of: Restriction
    on property: chem comp atom.pdbx stereo config
    max cardinality: 1
  intersection of: Restriction
    on property: chem comp atom.substruct code
    min cardinality: 0
  intersection of: Restriction
    on property: chem comp atom.substruct code
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp_atom.type_symbol
    min cardinality: 1
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    on property: chem_comp_atom.type_symbol
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp_atom.atom_id
    cardinality: 1
  intersection of: Restriction
    on property: chem_comp_atom.comp_id
    cardinality: 1

chem_comp_atomCategory
type: InverseFunctionalProperty
comment: This property indicates that datablock has a category element chem_comp_atom.
sub property of: hasCategoryElement
range: chem_comp_atom

chem_comp_atomItem
type: DatatypeProperty
comment: Abstract Datatype property for chem_comp_atom items.
sub property of: categoryItem
domain: chem_comp_atom

reference_to_chem_comp_atom
type: ObjectProperty
comment: cross-reference to chem_comp_atom
sub property of: reference to
range: chem_comp_atom

chem_comp_atom.alt_atom_id
type: DatatypeProperty
sub property of: chem_comp_atomItem
range: string
comment: An alternative identifier for the atom. This data item would be used in cases where alternative nomenclatures exist for labelling atoms in a group.

chem_comp_atom.charge
type: DatatypeProperty
sub property of: chem_comp_atomItem
range: integer
comment: The net integer charge assigned to this atom. This is the formal charge assignment normally found in chemical diagrams. for an ammonium nitrogen 1 for a chloride ion -1

chem_comp_atom.model_Cartn_x
type: DatatypeProperty
sub property of: chem_comp_atomItem
range: decimal
comment: The x component of the coordinates for this atom in this component specified as orthogonal angstroms. The choice of reference axis frame for the coordinates is arbitrary. The set of coordinates input for the entity here is intended to correspond to the atomic model used to generate restraints for structure refinement, not to atom sites in the ATOM_SITE list.

chem_comp_atom.model_Cartn_x_esd
type: DatatypeProperty
sub property of: chem_comp_atomItem
range: decimal
comment: The standard uncertainty (estimated standard deviation) of attribute model_Cartn_x in category chem_comp_atom.

chem_comp_atom.model_Cartn_y
type: DatatypeProperty
sub property of: chem_comp_atomItem
range: decimal
comment: The y component of the coordinates for this atom in this component specified as orthogonal angstroms. The choice of reference axis frame for the coordinates is arbitrary. The set of coordinates input for the entity here is intended to correspond to the atomic model used to generate restraints for structure refinement, not to atom sites in the ATOM_SITE list.

chem_comp_atom.model_Cartn_y_esd
type: DatatypeProperty
sub property of: chem_comp_atomItem
range: decimal
comment: The standard uncertainty (estimated standard deviation) of attribute model_Cartn_y in category chem_comp_atom.

chem_comp_atom.model_Cartn_z
type: DatatypeProperty
sub property of: chem_comp_atomItem
range: decimal
comment: The z component of the coordinates for this atom in this component specified as orthogonal angstroms. The choice of reference axis frame for the coordinates is arbitrary. The set of coordinates input for the entity here is intended to correspond to the atomic model used to generate restraints for structure refinement, not to atom sites in the ATOM_SITE list.

chem_comp_atom.model_Cartn_z_esd
type: DatatypeProperty
sub property of: chem_comp_atomItem
range: decimal
comment: The standard uncertainty (estimated standard deviation) of attribute model_Cartn_z in category chem_comp_atom.

chem_comp_atom.partial_charge
type: DatatypeProperty
sub property of: chem_comp_atomItem
range: decimal
comment: The partial charge assigned to this atom.

chem_comp_atom.pdbx_align
type: DatatypeProperty
sub property of: chem_comp_atomItem
range: integer
comment: Atom name alignment offset in PDB atom field.

chem_comp_atom.pdbx_alt_atom_id
type: DatatypeProperty
sub property of: chem_comp_atomItem
range: string
comment: An alternative identifier for the atom. This data item would be used in cases where alternative nomenclatures exist for labelling atoms in a group.

chem_comp_atom.pdbx_alt_comp_id
type: DatatypeProperty
sub property of: chem_comp_atomItem
range: string
comment: An alternative identifier for the atom. This data item would be used in cases where alternative nomenclatures exist for labelling atoms in a group.

chem comp atom.pdbx aromatic flag
type: DatatypeProperty
sub property of: chem_comp_atomItem
domain: chem_comp_atom
range: DataRange
  one of: Y
  one of: N
comment: A flag indicating an aromatic atom.

chem_comp_atom.pdbx_component_atom_id
type: DatatypeProperty
sub property of: chem_comp_atomItem
range: string
comment: The atom identifier in the subcomponent where a larger component has been divided subcomponents. CB CA CG

chem_comp_atom.pdbx_component_comp_id
type: DatatypeProperty
sub property of: chem_comp_atomItem
range: string
comment: The component identifier for the subcomponent where a larger component has been divided subcomponents. HIS PRO

chem comp atom.pdbx leaving atom flag
type: DatatypeProperty
sub property of: chem_comp_atomItem
domain: chem_comp_atom
range: DataRange
  one of: Y
  one of: N
comment: A flag indicating a leaving atom.

chem_comp_atom.pdbx_model_Cartn_x_ideal
type: DatatypeProperty
sub property of: chem_comp_atomItem
range: decimal
comment: An alternative x component of the coordinates for this atom in this component specified as orthogonal angstroms.

chem_comp_atom.pdbx_model_Cartn_y_ideal
type: DatatypeProperty
sub property of: chem_comp_atomItem
range: decimal
comment: An alternative y component of the coordinates for this atom in this component specified as orthogonal angstroms.

chem_comp_atom.pdbx_model_Cartn_z_ideal
type: DatatypeProperty
sub property of: chem_comp_atomItem
range: decimal
comment: An alternative z component of the coordinates for this atom in this component specified as orthogonal angstroms.

chem_comp_atom.pdbx_ordinal
type: DatatypeProperty
sub property of: chem_comp_atomItem
range: integer
comment: Ordinal index for the component atom list.

chem comp atom.pdbx stereo config
type: DatatypeProperty
sub property of: chem_comp_atomItem
domain: chem_comp_atom
range: DataRange
  one of: R
  one of: S
  one of: N
comment: The chiral configuration of the atom that is a chiral center.

chem comp atom.substruct code
type: DatatypeProperty
sub property of: chem_comp_atomItem
domain: chem_comp_atom
range: DataRange
  one of: main
  one of: side
  one of: base
  one of: phos
  one of: sugar
  one of: none
comment: This data item assigns the atom to a substructure of the component, if appropriate.

chem_comp_atom.type_symbol
type: DatatypeProperty
sub property of: chem_comp_atomItem
range: string
comment: The code used to identify the atom species representing this atom type. Normally this code is the element symbol. C N O

chem_comp_atom.atom_id
type: DatatypeProperty
sub property of: chem_comp_atomItem
range: string
comment: The value of attribute atom_id in category chem_comp_atom must uniquely identify each atom in each monomer in the CHEM_COMP_ATOM list. The atom identifiers need not be unique over all atoms in the data block; they need only be unique for each atom in a component. Note that this item need not be a number; it can be any unique identifier.

chem_comp_atom.comp_id
type: DatatypeProperty
sub property of: chem_comp_atomItem
range: string
comment: This data item is a pointer to attribute id in category chem_comp in the CHEM_COMP category.

chem_comp_bond
type: Class
comment: Data items in the CHEM_COMP_BOND category record details about the bonds between atoms in a chemical component. Target values may be specified as bond orders, as a distance between the two atoms, or both. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:chem_comp_bondCategory> <PDBx:chem_comp_bond atom_id_1="N" atom_id_2="CA" comp_id="phe"> <PDBx:value_order>sing</PDBx:value_order> </PDBx:chem_comp_bond> <PDBx:chem_comp_bond atom_id_1="CA" atom_id_2="C" comp_id="phe"> <PDBx:value_order>sing</PDBx:value_order> </PDBx:chem_comp_bond> <PDBx:chem_comp_bond atom_id_1="C" atom_id_2="O" comp_id="phe"> <PDBx:value_order>doub</PDBx:value_order> </PDBx:chem_comp_bond> <PDBx:chem_comp_bond atom_id_1="CB" atom_id_2="CA" comp_id="phe"> <PDBx:value_order>sing</PDBx:value_order> </PDBx:chem_comp_bond> <PDBx:chem_comp_bond atom_id_1="CB" atom_id_2="CG" comp_id="phe"> <PDBx:value_order>sing</PDBx:value_order> </PDBx:chem_comp_bond> <PDBx:chem_comp_bond atom_id_1="CG" atom_id_2="CD1" comp_id="phe"> <PDBx:value_order>arom</PDBx:value_order> </PDBx:chem_comp_bond> <PDBx:chem_comp_bond atom_id_1="CD1" atom_id_2="CE1" comp_id="phe"> <PDBx:value_order>arom</PDBx:value_order> </PDBx:chem_comp_bond> <PDBx:chem_comp_bond atom_id_1="CE1" atom_id_2="CZ" comp_id="phe"> <PDBx:value_order>arom</PDBx:value_order> </PDBx:chem_comp_bond> <PDBx:chem_comp_bond atom_id_1="CZ" atom_id_2="CE2" comp_id="phe"> <PDBx:value_order>arom</PDBx:value_order> </PDBx:chem_comp_bond> <PDBx:chem_comp_bond atom_id_1="CE2" atom_id_2="CD2" comp_id="phe"> <PDBx:value_order>arom</PDBx:value_order> </PDBx:chem_comp_bond> <PDBx:chem_comp_bond atom_id_1="CD2" atom_id_2="CG" comp_id="phe"> <PDBx:value_order>arom</PDBx:value_order> </PDBx:chem_comp_bond> <PDBx:chem_comp_bond atom_id_1="N" atom_id_2="CA" comp_id="val"> <PDBx:value_order>sing</PDBx:value_order> </PDBx:chem_comp_bond> <PDBx:chem_comp_bond atom_id_1="CA" atom_id_2="C" comp_id="val"> <PDBx:value_ord…
subclass of: Class
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  intersection of: Restriction
    on property: chem comp bond.pdbx aromatic flag
    min cardinality: 0
  intersection of: Restriction
    on property: chem comp bond.pdbx aromatic flag
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp_bond.pdbx_ordinal
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp_bond.pdbx_ordinal
    max cardinality: 1
  intersection of: Restriction
    on property: chem comp bond.pdbx stereo config
    min cardinality: 0
  intersection of: Restriction
    on property: chem comp bond.pdbx stereo config
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp_bond.value_dist
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp_bond.value_dist
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp_bond.value_dist_esd
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp_bond.value_dist_esd
    max cardinality: 1
  intersection of: Restriction
    on property: chem comp bond.value order
    min cardinality: 0
  intersection of: Restriction
    on property: chem comp bond.value order
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp_bond.atom_id_1
    cardinality: 1
  intersection of: Restriction
    on property: chem_comp_bond.atom_id_2
    cardinality: 1
  intersection of: Restriction
    on property: chem_comp_bond.comp_id
    cardinality: 1

chem_comp_bondCategory
type: InverseFunctionalProperty
comment: This property indicates that datablock has a category element chem_comp_bond.
sub property of: hasCategoryElement
range: chem_comp_bond

chem_comp_bondItem
type: DatatypeProperty
comment: Abstract Datatype property for chem_comp_bond items.
sub property of: categoryItem
domain: chem_comp_bond

reference_to_chem_comp_bond
type: ObjectProperty
comment: cross-reference to chem_comp_bond
sub property of: reference to
range: chem_comp_bond

chem comp bond.pdbx aromatic flag
type: DatatypeProperty
sub property of: chem_comp_bondItem
domain: chem_comp_bond
range: DataRange
  one of: Y
  one of: N
comment: A flag indicating an aromatic bond.

chem_comp_bond.pdbx_ordinal
type: DatatypeProperty
sub property of: chem_comp_bondItem
range: integer
comment: Ordinal index for the component bond list.

chem comp bond.pdbx stereo config
type: DatatypeProperty
sub property of: chem_comp_bondItem
domain: chem_comp_bond
range: DataRange
  one of: E
  one of: Z
  one of: N
comment: Stereochemical configuration across a double bond.

chem_comp_bond.value_dist
type: DatatypeProperty
sub property of: chem_comp_bondItem
range: decimal
comment: The value that should be taken as the target for the chemical bond associated with the specified atoms, expressed as a distance.

chem_comp_bond.value_dist_esd
type: DatatypeProperty
sub property of: chem_comp_bondItem
range: decimal
comment: The standard uncertainty (estimated standard deviation) of attribute value_dist in category chem_comp_bond.

chem comp bond.value order
type: DatatypeProperty
sub property of: chem_comp_bondItem
domain: chem_comp_bond
range: DataRange
  one of: sing
  one of: doub
  one of: trip
  one of: quad
  one of: arom
  one of: poly
  one of: delo
  one of: pi
comment: The value that should be taken as the target for the chemical bond associated with the specified atoms, expressed as a bond order.

chem_comp_bond.atom_id_1
type: DatatypeProperty
sub property of: chem_comp_bondItem
range: string
comment: The ID of the first of the two atoms that define the bond. This data item is a pointer to attribute atom_id in category chem_comp_atom in the CHEM_COMP_ATOM category.

chem_comp_bond.atom_id_2
type: DatatypeProperty
sub property of: chem_comp_bondItem
range: string
comment: The ID of the second of the two atoms that define the bond. This data item is a pointer to attribute atom_id in category chem_comp_atom in the CHEM_COMP_ATOM category.

chem_comp_bond.comp_id
type: DatatypeProperty
sub property of: chem_comp_bondItem
range: string
comment: This data item is a pointer to attribute id in category chem_comp in the CHEM_COMP category.

chem_comp_chir
type: Class
comment: Data items in the CHEM_COMP_CHIR category provide details about the chiral centres in a chemical component. The atoms bonded to the chiral atom are specified in the CHEM_COMP_CHIR_ATOM category. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:chem_comp_chirCategory> <PDBx:chem_comp_chir comp_id="phe" id="phe1"> <PDBx:atom_id>CA</PDBx:atom_id> </PDBx:chem_comp_chir> <PDBx:chem_comp_chir comp_id="val" id="val1"> <PDBx:atom_id>CA</PDBx:atom_id> </PDBx:chem_comp_chir> </PDBx:chem_comp_chirCategory>
subclass of: Class
  intersection of: CategoryElement
  intersection of: Restriction
    on property: chem comp chir.atom config
    min cardinality: 0
  intersection of: Restriction
    on property: chem comp chir.atom config
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp_chir.atom_id
    min cardinality: 1
  intersection of: Restriction
    on property: chem_comp_chir.atom_id
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp_chir.number_atoms_all
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp_chir.number_atoms_all
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp_chir.number_atoms_nh
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp_chir.number_atoms_nh
    max cardinality: 1
  intersection of: Restriction
    on property: chem comp chir.volume flag
    min cardinality: 0
  intersection of: Restriction
    on property: chem comp chir.volume flag
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp_chir.volume_three
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp_chir.volume_three
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp_chir.volume_three_esd
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp_chir.volume_three_esd
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp_chir.comp_id
    cardinality: 1
  intersection of: Restriction
    on property: chem_comp_chir.id
    cardinality: 1

chem_comp_chirCategory
type: InverseFunctionalProperty
comment: This property indicates that datablock has a category element chem_comp_chir.
sub property of: hasCategoryElement
range: chem_comp_chir

chem_comp_chirItem
type: DatatypeProperty
comment: Abstract Datatype property for chem_comp_chir items.
sub property of: categoryItem
domain: chem_comp_chir

reference_to_chem_comp_chir
type: ObjectProperty
comment: cross-reference to chem_comp_chir
sub property of: reference to
range: chem_comp_chir

chem comp chir.atom config
type: DatatypeProperty
sub property of: chem_comp_chirItem
domain: chem_comp_chir
range: DataRange
  one of: R
  one of: S
comment: The chiral configuration of the atom that is a chiral centre.

chem_comp_chir.atom_id
type: DatatypeProperty
sub property of: chem_comp_chirItem
range: string
comment: The ID of the atom that is a chiral centre. This data item is a pointer to attribute atom_id in category chem_comp_atom in the CHEM_COMP_ATOM category.

chem_comp_chir.number_atoms_all
type: DatatypeProperty
sub property of: chem_comp_chirItem
range: integer
comment: The total number of atoms bonded to the atom specified by attribute atom_id in category chem_comp_chir.

chem_comp_chir.number_atoms_nh
type: DatatypeProperty
sub property of: chem_comp_chirItem
range: integer
comment: The number of non-hydrogen atoms bonded to the atom specified by attribute atom_id in category chem_comp_chir.

chem comp chir.volume flag
type: DatatypeProperty
sub property of: chem_comp_chirItem
domain: chem_comp_chir
range: DataRange
  one of: sign
  one of: nosign
comment: A flag to indicate whether a chiral volume should match the standard value in both magnitude and sign, or in magnitude only.

chem_comp_chir.volume_three
type: DatatypeProperty
sub property of: chem_comp_chirItem
range: decimal
comment: The chiral volume, V~c~, for chiral centres that involve a chiral atom bonded to three non-hydrogen atoms and one hydrogen atom. V~c~ = V1 * (V2 X V3) V1 = the vector distance from the atom specified by attribute atom_id in category chem_comp_chir to the first atom in the CHEM_COMP_CHIR_ATOM list V2 = the vector distance from the atom specified by attribute atom_id in category chem_comp_chir to the second atom in the CHEM_COMP_CHIR_ATOM list V3 = the vector distance from the atom specified by attribute atom_id in category chem_comp_chir to the third atom in the CHEM_COMP_CHIR_ATOM list * = the vector dot product X = the vector cross product

chem_comp_chir.volume_three_esd
type: DatatypeProperty
sub property of: chem_comp_chirItem
range: decimal
comment: The standard uncertainty (estimated standard deviation) of attribute volume_three in category chem_comp_chir.

chem_comp_chir.comp_id
type: DatatypeProperty
sub property of: chem_comp_chirItem
range: string
comment: This data item is a pointer to attribute id in category chem_comp in the CHEM_COMP category.

chem_comp_chir.id
type: DatatypeProperty
sub property of: chem_comp_chirItem
range: string
comment: The value of attribute id in category chem_comp_chir must uniquely identify a record in the CHEM_COMP_CHIR list.

chem_comp_chir_atom
type: Class
comment: Data items in the CHEM_COMP_CHIR_ATOM category enumerate the atoms bonded to a chiral atom within a chemical component. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:chem_comp_chir_atomCategory> <PDBx:chem_comp_chir_atom atom_id="N" chir_id="1" comp_id="phe"></PDBx:chem_comp_chir_atom> <PDBx:chem_comp_chir_atom atom_id="C" chir_id="1" comp_id="phe"></PDBx:chem_comp_chir_atom> <PDBx:chem_comp_chir_atom atom_id="CB" chir_id="1" comp_id="phe"></PDBx:chem_comp_chir_atom> <PDBx:chem_comp_chir_atom atom_id="N" chir_id="1" comp_id="val"></PDBx:chem_comp_chir_atom> <PDBx:chem_comp_chir_atom atom_id="C" chir_id="1" comp_id="val"></PDBx:chem_comp_chir_atom> <PDBx:chem_comp_chir_atom atom_id="CB" chir_id="1" comp_id="val"></PDBx:chem_comp_chir_atom> </PDBx:chem_comp_chir_atomCategory>
subclass of: Class
  intersection of: CategoryElement
  intersection of: Restriction
    on property: chem_comp_chir_atom.dev
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp_chir_atom.dev
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp_chir_atom.atom_id
    cardinality: 1
  intersection of: Restriction
    on property: chem_comp_chir_atom.chir_id
    cardinality: 1
  intersection of: Restriction
    on property: chem_comp_chir_atom.comp_id
    cardinality: 1

chem_comp_chir_atomCategory
type: InverseFunctionalProperty
comment: This property indicates that datablock has a category element chem_comp_chir_atom.
sub property of: hasCategoryElement
range: chem_comp_chir_atom

chem_comp_chir_atomItem
type: DatatypeProperty
comment: Abstract Datatype property for chem_comp_chir_atom items.
sub property of: categoryItem
domain: chem_comp_chir_atom

reference_to_chem_comp_chir_atom
type: ObjectProperty
comment: cross-reference to chem_comp_chir_atom
sub property of: reference to
range: chem_comp_chir_atom

chem_comp_chir_atom.dev
type: DatatypeProperty
sub property of: chem_comp_chir_atomItem
range: decimal
comment: The standard uncertainty (estimated standard deviation) of the position of this atom from the plane defined by all of the atoms in the plane.

chem_comp_chir_atom.atom_id
type: DatatypeProperty
sub property of: chem_comp_chir_atomItem
range: string
comment: The ID of an atom bonded to the chiral atom. This data item is a pointer to attribute atom_id in category chem_comp_atom in the CHEM_COMP_ATOM category.

chem_comp_chir_atom.chir_id
type: DatatypeProperty
sub property of: chem_comp_chir_atomItem
range: string
comment: This data item is a pointer to attribute id in category chem_comp_chir in the CHEM_COMP_CHIR category.

chem_comp_chir_atom.comp_id
type: DatatypeProperty
sub property of: chem_comp_chir_atomItem
range: string
comment: This data item is a pointer to attribute id in category chem_comp in the CHEM_COMP category.

chem_comp_link
type: Class
comment: Data items in the CHEM_COMP_LINK category give details about the links between chemical components.
subclass of: Class
  intersection of: CategoryElement
  intersection of: Restriction
    on property: chem_comp_link.details
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp_link.details
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp_link.type_comp_1
    min cardinality: 1
  intersection of: Restriction
    on property: chem_comp_link.type_comp_1
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp_link.type_comp_2
    min cardinality: 1
  intersection of: Restriction
    on property: chem_comp_link.type_comp_2
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp_link.link_id
    cardinality: 1

chem_comp_linkCategory
type: InverseFunctionalProperty
comment: This property indicates that datablock has a category element chem_comp_link.
sub property of: hasCategoryElement
range: chem_comp_link

chem_comp_linkItem
type: DatatypeProperty
comment: Abstract Datatype property for chem_comp_link items.
sub property of: categoryItem
domain: chem_comp_link

reference_to_chem_comp_link
type: ObjectProperty
comment: cross-reference to chem_comp_link
sub property of: reference to
range: chem_comp_link

chem_comp_link.details
type: DatatypeProperty
sub property of: chem_comp_linkItem
range: string
comment: A description of special aspects of a link between chemical components in the structure.

chem_comp_link.type_comp_1
type: DatatypeProperty
sub property of: chem_comp_linkItem
range: string
comment: The type of the first of the two components joined by the link. This data item is a pointer to attribute type in category chem_comp in the CHEM_COMP category.

chem_comp_link.type_comp_2
type: DatatypeProperty
sub property of: chem_comp_linkItem
range: string
comment: The type of the second of the two components joined by the link. This data item is a pointer to attribute type in category chem_comp in the CHEM_COMP category.

chem_comp_link.link_id
type: DatatypeProperty
sub property of: chem_comp_linkItem
range: string
comment: This data item is a pointer to attribute id in category chem_link in the CHEM_LINK category.

chem_comp_plane
type: Class
comment: Data items in the CHEM_COMP_PLANE category provide identifiers for the planes in a chemical component. The atoms in the plane are specified in the CHEM_COMP_PLANE_ATOM category. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:chem_comp_planeCategory> <PDBx:chem_comp_plane comp_id="phe" id="phe1"></PDBx:chem_comp_plane> </PDBx:chem_comp_planeCategory>
subclass of: Class
  intersection of: CategoryElement
  intersection of: Restriction
    on property: chem_comp_plane.number_atoms_all
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp_plane.number_atoms_all
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp_plane.number_atoms_nh
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp_plane.number_atoms_nh
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp_plane.comp_id
    cardinality: 1
  intersection of: Restriction
    on property: chem_comp_plane.id
    cardinality: 1

chem_comp_planeCategory
type: InverseFunctionalProperty
comment: This property indicates that datablock has a category element chem_comp_plane.
sub property of: hasCategoryElement
range: chem_comp_plane

chem_comp_planeItem
type: DatatypeProperty
comment: Abstract Datatype property for chem_comp_plane items.
sub property of: categoryItem
domain: chem_comp_plane

reference_to_chem_comp_plane
type: ObjectProperty
comment: cross-reference to chem_comp_plane
sub property of: reference to
range: chem_comp_plane

chem_comp_plane.number_atoms_all
type: DatatypeProperty
sub property of: chem_comp_planeItem
range: integer
comment: The total number of atoms in the plane.

chem_comp_plane.number_atoms_nh
type: DatatypeProperty
sub property of: chem_comp_planeItem
range: integer
comment: The number of non-hydrogen atoms in the plane.

chem_comp_plane.comp_id
type: DatatypeProperty
sub property of: chem_comp_planeItem
range: string
comment: This data item is a pointer to attribute id in category chem_comp in the CHEM_COMP category.

chem_comp_plane.id
type: DatatypeProperty
sub property of: chem_comp_planeItem
range: string
comment: The value of attribute id in category chem_comp_plane must uniquely identify a record in the CHEM_COMP_PLANE list.

chem_comp_plane_atom
type: Class
comment: Data items in the CHEM_COMP_PLANE_ATOM category enumerate the atoms in a plane within a chemical component. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:chem_comp_plane_atomCategory> <PDBx:chem_comp_plane_atom atom_id="CB" comp_id="phe" plane_id="phe1"></PDBx:chem_comp_plane_atom> <PDBx:chem_comp_plane_atom atom_id="CG" comp_id="phe" plane_id="phe1"></PDBx:chem_comp_plane_atom> <PDBx:chem_comp_plane_atom atom_id="CD1" comp_id="phe" plane_id="phe1"></PDBx:chem_comp_plane_atom> <PDBx:chem_comp_plane_atom atom_id="CE1" comp_id="phe" plane_id="phe1"></PDBx:chem_comp_plane_atom> <PDBx:chem_comp_plane_atom atom_id="CZ" comp_id="phe" plane_id="phe1"></PDBx:chem_comp_plane_atom> <PDBx:chem_comp_plane_atom atom_id="CE2" comp_id="phe" plane_id="phe1"></PDBx:chem_comp_plane_atom> <PDBx:chem_comp_plane_atom atom_id="CD2" comp_id="phe" plane_id="phe1"></PDBx:chem_comp_plane_atom> </PDBx:chem_comp_plane_atomCategory>
subclass of: Class
  intersection of: CategoryElement
  intersection of: Restriction
    on property: chem_comp_plane_atom.dist_esd
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp_plane_atom.dist_esd
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp_plane_atom.atom_id
    cardinality: 1
  intersection of: Restriction
    on property: chem_comp_plane_atom.comp_id
    cardinality: 1
  intersection of: Restriction
    on property: chem_comp_plane_atom.plane_id
    cardinality: 1

chem_comp_plane_atomCategory
type: InverseFunctionalProperty
comment: This property indicates that datablock has a category element chem_comp_plane_atom.
sub property of: hasCategoryElement
range: chem_comp_plane_atom

chem_comp_plane_atomItem
type: DatatypeProperty
comment: Abstract Datatype property for chem_comp_plane_atom items.
sub property of: categoryItem
domain: chem_comp_plane_atom

reference_to_chem_comp_plane_atom
type: ObjectProperty
comment: cross-reference to chem_comp_plane_atom
sub property of: reference to
range: chem_comp_plane_atom

chem_comp_plane_atom.dist_esd
type: DatatypeProperty
sub property of: chem_comp_plane_atomItem
range: decimal
comment: This data item is the standard deviation of the out-of-plane distance for this atom.

chem_comp_plane_atom.atom_id
type: DatatypeProperty
sub property of: chem_comp_plane_atomItem
range: string
comment: The ID of an atom involved in the plane. This data item is a pointer to attribute atom_id in category chem_comp_atom in the CHEM_COMP_ATOM category.

chem_comp_plane_atom.comp_id
type: DatatypeProperty
sub property of: chem_comp_plane_atomItem
range: string
comment: This data item is a pointer to attribute id in category chem_comp in the CHEM_COMP category.

chem_comp_plane_atom.plane_id
type: DatatypeProperty
sub property of: chem_comp_plane_atomItem
range: string
comment: This data item is a pointer to attribute id in category chem_comp_plane in the CHEM_COMP_PLANE category.

chem_comp_tor
type: Class
comment: Data items in the CHEM_COMP_TOR category record details about the torsion angles in a chemical component. As torsion angles can have more than one target value, the target values are specified in the CHEM_COMP_TOR_VALUE category. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:chem_comp_torCategory> <PDBx:chem_comp_tor comp_id="phe" id="phe_chi1"> <PDBx:atom_id_1>N</PDBx:atom_id_1> <PDBx:atom_id_2>CA</PDBx:atom_id_2> <PDBx:atom_id_3>CB</PDBx:atom_id_3> <PDBx:atom_id_4>CG</PDBx:atom_id_4> </PDBx:chem_comp_tor> <PDBx:chem_comp_tor comp_id="phe" id="phe_chi2"> <PDBx:atom_id_1>CA</PDBx:atom_id_1> <PDBx:atom_id_2>CB</PDBx:atom_id_2> <PDBx:atom_id_3>CG</PDBx:atom_id_3> <PDBx:atom_id_4>CD1</PDBx:atom_id_4> </PDBx:chem_comp_tor> <PDBx:chem_comp_tor comp_id="phe" id="phe_ring1"> <PDBx:atom_id_1>CB</PDBx:atom_id_1> <PDBx:atom_id_2>CG</PDBx:atom_id_2> <PDBx:atom_id_3>CD1</PDBx:atom_id_3> <PDBx:atom_id_4>CE1</PDBx:atom_id_4> </PDBx:chem_comp_tor> <PDBx:chem_comp_tor comp_id="phe" id="phe_ring2"> <PDBx:atom_id_1>CB</PDBx:atom_id_1> <PDBx:atom_id_2>CG</PDBx:atom_id_2> <PDBx:atom_id_3>CD2</PDBx:atom_id_3> <PDBx:atom_id_4>CE2</PDBx:atom_id_4> </PDBx:chem_comp_tor> <PDBx:chem_comp_tor comp_id="phe" id="phe_ring3"> <PDBx:atom_id_1>CG</PDBx:atom_id_1> <PDBx:atom_id_2>CD1</PDBx:atom_id_2> <PDBx:atom_id_3>CE1</PDBx:atom_id_3> <PDBx:atom_id_4>CZ</PDBx:atom_id_4> </PDBx:chem_comp_tor> <PDBx:chem_comp_tor comp_id="phe" id="phe_ring4"> <PDBx:atom_id_1>CD1</PDBx:atom_id_1> <PDBx:atom_id_2>CE1</PDBx:atom_id_2> <PDBx:atom_id_3>CZ</PDBx:atom_id_3> <PDBx:atom_id_4>CE2</PDBx:atom_id_4> </PDBx:chem_comp_tor> <PDBx:chem_comp_tor comp_id="phe" id="phe_ring5"> <PDBx:atom_id_1>CE1</PDBx:atom_id_1> <PDBx:atom_id_2>CZ</PDBx:atom_id_2> <PDBx:atom_id_3>CE2</PDBx:atom_id_3> <PDBx:atom_id_4>CD2</PDBx:atom_id_4> </PDBx:chem_comp_tor> </PDBx:chem_comp_torCategory>
subclass of: Class
  intersection of: CategoryElement
  intersection of: Restriction
    on property: chem_comp_tor.atom_id_1
    min cardinality: 1
  intersection of: Restriction
    on property: chem_comp_tor.atom_id_1
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp_tor.atom_id_2
    min cardinality: 1
  intersection of: Restriction
    on property: chem_comp_tor.atom_id_2
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp_tor.atom_id_3
    min cardinality: 1
  intersection of: Restriction
    on property: chem_comp_tor.atom_id_3
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp_tor.atom_id_4
    min cardinality: 1
  intersection of: Restriction
    on property: chem_comp_tor.atom_id_4
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp_tor.comp_id
    cardinality: 1
  intersection of: Restriction
    on property: chem_comp_tor.id
    cardinality: 1

chem_comp_torCategory
type: InverseFunctionalProperty
comment: This property indicates that datablock has a category element chem_comp_tor.
sub property of: hasCategoryElement
range: chem_comp_tor

chem_comp_torItem
type: DatatypeProperty
comment: Abstract Datatype property for chem_comp_tor items.
sub property of: categoryItem
domain: chem_comp_tor

reference_to_chem_comp_tor
type: ObjectProperty
comment: cross-reference to chem_comp_tor
sub property of: reference to
range: chem_comp_tor

chem_comp_tor.atom_id_1
type: DatatypeProperty
sub property of: chem_comp_torItem
range: string
comment: The ID of the first of the four atoms that define the torsion angle. This data item is a pointer to attribute atom_id in category chem_comp_atom in the CHEM_COMP_ATOM category.

chem_comp_tor.atom_id_2
type: DatatypeProperty
sub property of: chem_comp_torItem
range: string
comment: The ID of the second of the four atoms that define the torsion angle. This data item is a pointer to attribute atom_id in category chem_comp_atom in the CHEM_COMP_ATOM category.

chem_comp_tor.atom_id_3
type: DatatypeProperty
sub property of: chem_comp_torItem
range: string
comment: The ID of the third of the four atoms that define the torsion angle. This data item is a pointer to attribute atom_id in category chem_comp_atom in the CHEM_COMP_ATOM category.

chem_comp_tor.atom_id_4
type: DatatypeProperty
sub property of: chem_comp_torItem
range: string
comment: The ID of the fourth of the four atoms that define the torsion angle. This data item is a pointer to attribute atom_id in category chem_comp_atom in the CHEM_COMP_ATOM category.

chem_comp_tor.comp_id
type: DatatypeProperty
sub property of: chem_comp_torItem
range: string
comment: This data item is a pointer to attribute id in category chem_comp in the CHEM_COMP category.

chem_comp_tor.id
type: DatatypeProperty
sub property of: chem_comp_torItem
range: string
comment: The value of attribute id in category chem_comp_tor must uniquely identify a record in the CHEM_COMP_TOR list.

chem_comp_tor_value
type: Class
comment: Data items in the CHEM_COMP_TOR_VALUE category record details about the target values for the torsion angles enumerated in the CHEM_COMP_TOR list. Target values may be specified as angles in degrees, as a distance between the first and fourth atoms, or both. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:chem_comp_tor_valueCategory> <PDBx:chem_comp_tor_value comp_id="phe" tor_id="phe_chi1"> <PDBx:angle>-60.0</PDBx:angle> <PDBx:dist>2.88</PDBx:dist> </PDBx:chem_comp_tor_value> <PDBx:chem_comp_tor_value comp_id="phe" tor_id="phe_chi1"> <PDBx:angle>180.0</PDBx:angle> <PDBx:dist>3.72</PDBx:dist> </PDBx:chem_comp_tor_value> <PDBx:chem_comp_tor_value comp_id="phe" tor_id="phe_chi1"> <PDBx:angle>60.0</PDBx:angle> <PDBx:dist>2.88</PDBx:dist> </PDBx:chem_comp_tor_value> <PDBx:chem_comp_tor_value comp_id="phe" tor_id="phe_chi2"> <PDBx:angle>90.0</PDBx:angle> <PDBx:dist>3.34</PDBx:dist> </PDBx:chem_comp_tor_value> <PDBx:chem_comp_tor_value comp_id="phe" tor_id="phe_chi2"> <PDBx:angle>-90.0</PDBx:angle> <PDBx:dist>3.34</PDBx:dist> </PDBx:chem_comp_tor_value> <PDBx:chem_comp_tor_value comp_id="phe" tor_id="phe_ring1"> <PDBx:angle>180.0</PDBx:angle> <PDBx:dist>3.75</PDBx:dist> </PDBx:chem_comp_tor_value> <PDBx:chem_comp_tor_value comp_id="phe" tor_id="phe_ring2"> <PDBx:angle>180.0</PDBx:angle> <PDBx:dist>3.75</PDBx:dist> </PDBx:chem_comp_tor_value> <PDBx:chem_comp_tor_value comp_id="phe" tor_id="phe_ring3"> <PDBx:angle>0.0</PDBx:angle> <PDBx:dist>2.80</PDBx:dist> </PDBx:chem_comp_tor_value> <PDBx:chem_comp_tor_value comp_id="phe" tor_id="phe_ring4"> <PDBx:angle>0.0</PDBx:angle> <PDBx:dist>2.80</PDBx:dist> </PDBx:chem_comp_tor_value> <PDBx:chem_comp_tor_value comp_id="phe" tor_id="phe_ring5"> <PDBx:angle>0.0</PDBx:angle> <PDBx:dist>2.80</PDBx:dist> </PDBx:chem_comp_tor_value> </PDBx:chem_comp_tor_valueCategory>
subclass of: Class
  intersection of: CategoryElement
  intersection of: Restriction
    on property: chem_comp_tor_value.angle
    min cardinality: 1
  intersection of: Restriction
    on property: chem_comp_tor_value.angle
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp_tor_value.angle_esd
    min cardinality: 1
  intersection of: Restriction
    on property: chem_comp_tor_value.angle_esd
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp_tor_value.dist
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp_tor_value.dist
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp_tor_value.dist_esd
    min cardinality: 0
  intersection of: Restriction
    on property: chem_comp_tor_value.dist_esd
    max cardinality: 1
  intersection of: Restriction
    on property: chem_comp_tor_value.comp_id
    cardinality: 1
  intersection of: Restriction
    on property: chem_comp_tor_value.tor_id
    cardinality: 1

chem_comp_tor_valueCategory
type: InverseFunctionalProperty
comment: This property indicates that datablock has a category element chem_comp_tor_value.
sub property of: hasCategoryElement
range: chem_comp_tor_value

chem_comp_tor_valueItem
type: DatatypeProperty
comment: Abstract Datatype property for chem_comp_tor_value items.
sub property of: categoryItem
domain: chem_comp_tor_value

reference_to_chem_comp_tor_value
type: ObjectProperty
comment: cross-reference to chem_comp_tor_value
sub property of: reference to
range: chem_comp_tor_value

chem_comp_tor_value.angle
type: DatatypeProperty
sub property of: chem_comp_tor_valueItem
range: decimal
comment: A value that should be taken as a potential target value for the torsion angle associated with the specified atoms, expressed in degrees.

chem_comp_tor_value.angle_esd
type: DatatypeProperty
sub property of: chem_comp_tor_valueItem
range: decimal
comment: The standard uncertainty (estimated standard deviation) of attribute angle in category chem_comp_tor_value.

chem_comp_tor_value.dist
type: DatatypeProperty
sub property of: chem_comp_tor_valueItem
range: decimal
comment: A value that should be taken as a potential target value for the torsion angle associated with the specified atoms, expressed as the distance between the atoms specified by _chem_comp_tor.atom_id_1 and _chem_comp_tor.atom_id_4 in the referenced record in the CHEM_COMP_TOR list. Note that the torsion angle cannot be fully specified by a distance (for instance, a torsion angle of -60 degree will yield the same distance as a 60 degree angle). However, the distance specification can be useful for refinement in situations in which the angle is already close to the desired value.

chem_comp_tor_value.dist_esd
type: DatatypeProperty
sub property of: chem_comp_tor_valueItem
range: decimal
comment: The standard uncertainty (estimated standard deviation) of attribute dist in category chem_comp_tor_value.

chem_comp_tor_value.comp_id
type: DatatypeProperty
sub property of: chem_comp_tor_valueItem
range: string
comment: This data item is a pointer to attribute comp_id in category chem_comp_atom in the CHEM_COMP_ATOM category.

chem_comp_tor_value.tor_id
type: DatatypeProperty
sub property of: chem_comp_tor_valueItem
range: string
comment: This data item is a pointer to attribute id in category chem_comp_tor in the CHEM_COMP_TOR category.

chem_link
type: Class
comment: Data items in the CHEM_LINK category give details about the links between chemical components.
subclass of: Class
  intersection of: CategoryElement
  intersection of: Restriction
    on property: chem_link.details
    min cardinality: 0
  intersection of: Restriction
    on property: chem_link.details
    max cardinality: 1
  intersection of: Restriction
    on property: chem_link.id
    cardinality: 1

chem_linkCategory
type: InverseFunctionalProperty
comment: This property indicates that datablock has a category element chem_link.
sub property of: hasCategoryElement
range: chem_link

chem_linkItem
type: DatatypeProperty
comment: Abstract Datatype property for chem_link items.
sub property of: categoryItem
domain: chem_link

reference_to_chem_link
type: ObjectProperty
comment: cross-reference to chem_link
sub property of: reference to
range: chem_link

chem_link.details
type: DatatypeProperty
sub property of: chem_linkItem
range: string
comment: A description of special aspects of a link between chemical components in the structure.

chem_link.id
type: DatatypeProperty
sub property of: chem_linkItem
range: string
comment: The value of attribute id in category chem_link must uniquely identify each item in the CHEM_LINK list. peptide oligosaccharide 1,4 DNA

chem_link_angle
type: Class
comment: Data items in the CHEM_LINK_ANGLE category record details about angles in a link between chemical components. Example 1 - Engh & Huber parameters [Acta Cryst. (1991), A47, 392-400] as interpreted by J. P. Priestle (1995). Consistent Stereochemical Dictionaries for Refinement and Model Building. CCP4 Daresbury Study Weekend, DL-CONF-95-001, ISSN 1358-6254. Warrington: Daresbury Laboratory. <PDBx:chem_link_angleCategory> <PDBx:chem_link_angle atom_id_1="N" atom_id_2="CA" atom_id_3="C" link_id="PEPTIDE"> <PDBx:atom_1_comp_id>1</PDBx:atom_1_comp_id> <PDBx:atom_2_comp_id>1</PDBx:atom_2_comp_id> <PDBx:atom_3_comp_id>1</PDBx:atom_3_comp_id> <PDBx:value_angle>111.2</PDBx:value_angle> <PDBx:value_angle_esd>2.8</PDBx:value_angle_esd> </PDBx:chem_link_angle> <PDBx:chem_link_angle atom_id_1="CA" atom_id_2="C" atom_id_3="O" link_id="PEPTIDE"> <PDBx:atom_1_comp_id>1</PDBx:atom_1_comp_id> <PDBx:atom_2_comp_id>1</PDBx:atom_2_comp_id> <PDBx:atom_3_comp_id>1</PDBx:atom_3_comp_id> <PDBx:value_angle>120.8</PDBx:value_angle> <PDBx:value_angle_esd>1.7</PDBx:value_angle_esd> </PDBx:chem_link_angle> <PDBx:chem_link_angle atom_id_1="CA" atom_id_2="C" atom_id_3="N" link_id="PEPTIDE"> <PDBx:atom_1_comp_id>1</PDBx:atom_1_comp_id> <PDBx:atom_2_comp_id>1</PDBx:atom_2_comp_id> <PDBx:atom_3_comp_id>2</PDBx:atom_3_comp_id> <PDBx:value_angle>116.2</PDBx:value_angle> <PDBx:value_angle_esd>2.0</PDBx:value_angle_esd> </PDBx:chem_link_angle> <PDBx:chem_link_angle atom_id_1="O" atom_id_2="C" atom_id_3="N" link_id="PEPTIDE"> <PDBx:atom_1_comp_id>1</PDBx:atom_1_comp_id> <PDBx:atom_2_comp_id>1</PDBx:atom_2_comp_id> <PDBx:atom_3_comp_id>2</PDBx:atom_3_comp_id> <PDBx:value_angle>123.0</PDBx:value_angle> <PDBx:value_angle_esd>1.6</PDBx:value_angle_esd> </PDBx:chem_link_angle> <PDBx:chem_link_angle atom_id_1="C" atom_id_2="N" atom_id_3="CA" link_id="PEPTIDE"> <PDBx:atom_1_comp_id>1</PDBx:atom_1_comp_id> <PDBx:atom_2_comp_id>2</PDBx:atom_2_comp_id> <PDBx:atom_3_comp_id>2</PDBx:atom_3_comp_id> <PDBx:value_angle>1…
subclass of: Class
  intersection of: CategoryElement
  intersection of: Restriction
    on property: chem link angle.atom 1 comp id
    min cardinality: 0
  intersection of: Restriction
    on property: chem link angle.atom 1 comp id
    max cardinality: 1
  intersection of: Restriction
    on property: chem link angle.atom 2 comp id
    min cardinality: 0
  intersection of: Restriction
    on property: chem link angle.atom 2 comp id
    max cardinality: 1
  intersection of: Restriction
    on property: chem link angle.atom 3 comp id
    min cardinality: 0
  intersection of: Restriction
    on property: chem link angle.atom 3 comp id
    max cardinality: 1
  intersection of: Restriction
    on property: chem_link_angle.value_angle
    min cardinality: 0
  intersection of: Restriction
    on property: chem_link_angle.value_angle
    max cardinality: 1
  intersection of: Restriction
    on property: chem_link_angle.value_angle_esd
    min cardinality: 0
  intersection of: Restriction
    on property: chem_link_angle.value_angle_esd
    max cardinality: 1
  intersection of: Restriction
    on property: chem_link_angle.value_dist
    min cardinality: 0
  intersection of: Restriction
    on property: chem_link_angle.value_dist
    max cardinality: 1
  intersection of: Restriction
    on property: chem_link_angle.value_dist_esd
    min cardinality: 0
  intersection of: Restriction
    on property: chem_link_angle.value_dist_esd
    max cardinality: 1
  intersection of: Restriction
    on property: chem_link_angle.atom_id_1
    cardinality: 1
  intersection of: Restriction
    on property: chem_link_angle.atom_id_2
    cardinality: 1
  intersection of: Restriction
    on property: chem_link_angle.atom_id_3
    cardinality: 1
  intersection of: Restriction
    on property: chem_link_angle.link_id
    cardinality: 1

chem_link_angleCategory
type: InverseFunctionalProperty
comment: This property indicates that datablock has a category element chem_link_angle.
sub property of: hasCategoryElement
range: chem_link_angle

chem_link_angleItem
type: DatatypeProperty
comment: Abstract Datatype property for chem_link_angle items.
sub property of: categoryItem
domain: chem_link_angle

reference_to_chem_link_angle
type: ObjectProperty
comment: cross-reference to chem_link_angle
sub property of: reference to
range: chem_link_angle

chem link angle.atom 1 comp id
type: DatatypeProperty
sub property of: chem_link_angleItem
domain: chem_link_angle
range: DataRange
  one of: 1
  one of: 2
comment: This data item indicates whether atom 1 is found in the first or the second of the two components connected by the link.

chem link angle.atom 2 comp id
type: DatatypeProperty
sub property of: chem_link_angleItem
domain: chem_link_angle
range: DataRange
  one of: 1
  one of: 2
comment: This data item indicates whether atom 2 is found in the first or the second of the two components connected by the link.

chem link angle.atom 3 comp id
type: DatatypeProperty
sub property of: chem_link_angleItem
domain: chem_link_angle
range: DataRange
  one of: 1
  one of: 2
comment: This data item indicates whether atom 3 is found in the first or the second of the two components connected by the link.

chem_link_angle.value_angle
type: DatatypeProperty
sub property of: chem_link_angleItem
range: decimal
comment: The value that should be taken as the target value for the angle associated with the specified atoms, expressed in degrees.

chem_link_angle.value_angle_esd
type: DatatypeProperty
sub property of: chem_link_angleItem
range: decimal
comment: The standard uncertainty (estimated standard deviation) of attribute value_angle in category chem_link_angle.

chem_link_angle.value_dist
type: DatatypeProperty
sub property of: chem_link_angleItem
range: decimal
comment: The value that should be taken as the target value for the angle associated with the specified atoms, expressed as the distance between the atoms specified by attribute atom_id_1 in category chem_comp_angle and attribute atom_id_3 in category chem_comp_angle.

chem_link_angle.value_dist_esd
type: DatatypeProperty
sub property of: chem_link_angleItem
range: decimal
comment: The standard uncertainty (estimated standard deviation) of attribute value_dist in category chem_comp_angle.

chem_link_angle.atom_id_1
type: DatatypeProperty
sub property of: chem_link_angleItem
range: string
comment: The ID of the first of the three atoms that define the angle. An atom with this ID must exist in the component of the type specified by attribute type_comp_1 in category chem_comp_link (or attribute type_comp_2 in category chem_comp_link, where the appropriate data item is indicated by the value of attribute atom_1_comp_id) in category chem_comp_angle.

chem_link_angle.atom_id_2
type: DatatypeProperty
sub property of: chem_link_angleItem
range: string
comment: The ID of the second of the three atoms that define the angle. The second atom is taken to be the apex of the angle. An atom with this ID must exist in the component of the type specified by attribute type_comp_1 in category chem_comp_link (or attribute type_comp_2 in category chem_comp_link, where the appropriate data item is indicated by the value of attribute atom_2_comp_id) in category chem_comp_angle.

chem_link_angle.atom_id_3
type: DatatypeProperty
sub property of: chem_link_angleItem
range: string
comment: The ID of the third of the three atoms that define the angle. An atom with this ID must exist in the component of the type specified by attribute type_comp_1 in category chem_comp_link (or attribute type_comp_2 in category chem_comp_link, where the appropriate data item is indicated by the value of attribute atom_3_comp_id) in category chem_comp_angle.

chem_link_angle.link_id
type: DatatypeProperty
sub property of: chem_link_angleItem
range: string
comment: This data item is a pointer to attribute id in category chem_link in the CHEM_LINK category.

chem_link_bond
type: Class
comment: Data items in the CHEM_LINK_BOND category record details about bonds in a link between components in the chemical structure. Example 1 - Engh & Huber parameters [Acta Cryst. (1991), A47, 392-400] as interpreted by J. P. Priestle (1995). Consistent Stereochemical Dictionaries for Refinement and Model Building. CCP4 Daresbury Study Weekend, DL-CONF-95-001, ISSN 1358-6254. Warrington: Daresbury Laboratory. <PDBx:chem_link_bondCategory> <PDBx:chem_link_bond atom_id_1="N" atom_id_2="CA" link_id="PEPTIDE"> <PDBx:atom_1_comp_id>1</PDBx:atom_1_comp_id> <PDBx:atom_2_comp_id>1</PDBx:atom_2_comp_id> <PDBx:value_dist>1.458</PDBx:value_dist> <PDBx:value_dist_esd>0.019</PDBx:value_dist_esd> </PDBx:chem_link_bond> <PDBx:chem_link_bond atom_id_1="CA" atom_id_2="C" link_id="PEPTIDE"> <PDBx:atom_1_comp_id>1</PDBx:atom_1_comp_id> <PDBx:atom_2_comp_id>1</PDBx:atom_2_comp_id> <PDBx:value_dist>1.525</PDBx:value_dist> <PDBx:value_dist_esd>0.021</PDBx:value_dist_esd> </PDBx:chem_link_bond> <PDBx:chem_link_bond atom_id_1="C" atom_id_2="N" link_id="PEPTIDE"> <PDBx:atom_1_comp_id>1</PDBx:atom_1_comp_id> <PDBx:atom_2_comp_id>2</PDBx:atom_2_comp_id> <PDBx:value_dist>1.329</PDBx:value_dist> <PDBx:value_dist_esd>0.014</PDBx:value_dist_esd> </PDBx:chem_link_bond> <PDBx:chem_link_bond atom_id_1="C" atom_id_2="O" link_id="PEPTIDE"> <PDBx:atom_1_comp_id>1</PDBx:atom_1_comp_id> <PDBx:atom_2_comp_id>1</PDBx:atom_2_comp_id> <PDBx:value_dist>1.231</PDBx:value_dist> <PDBx:value_dist_esd>0.020</PDBx:value_dist_esd> </PDBx:chem_link_bond> </PDBx:chem_link_bondCategory>
subclass of: Class
  intersection of: CategoryElement
  intersection of: Restriction
    on property: chem link bond.atom 1 comp id
    min cardinality: 0
  intersection of: Restriction
    on property: chem link bond.atom 1 comp id
    max cardinality: 1
  intersection of: Restriction
    on property: chem link bond.atom 2 comp id
    min cardinality: 0
  intersection of: Restriction
    on property: chem link bond.atom 2 comp id
    max cardinality: 1
  intersection of: Restriction
    on property: chem_link_bond.value_dist
    min cardinality: 0
  intersection of: Restriction
    on property: chem_link_bond.value_dist
    max cardinality: 1
  intersection of: Restriction
    on property: chem_link_bond.value_dist_esd
    min cardinality: 0
  intersection of: Restriction
    on property: chem_link_bond.value_dist_esd
    max cardinality: 1
  intersection of: Restriction
    on property: chem link bond.value order
    min cardinality: 0
  intersection of: Restriction
    on property: chem link bond.value order
    max cardinality: 1
  intersection of: Restriction
    on property: chem_link_bond.atom_id_1
    cardinality: 1
  intersection of: Restriction
    on property: chem_link_bond.atom_id_2
    cardinality: 1
  intersection of: Restriction
    on property: chem_link_bond.link_id
    cardinality: 1

chem_link_bondCategory
type: InverseFunctionalProperty
comment: This property indicates that datablock has a category element chem_link_bond.
sub property of: hasCategoryElement
range: chem_link_bond

chem_link_bondItem
type: DatatypeProperty
comment: Abstract Datatype property for chem_link_bond items.
sub property of: categoryItem
domain: chem_link_bond

reference_to_chem_link_bond
type: ObjectProperty
comment: cross-reference to chem_link_bond
sub property of: reference to
range: chem_link_bond

chem link bond.atom 1 comp id
type: DatatypeProperty
sub property of: chem_link_bondItem
domain: chem_link_bond
range: DataRange
  one of: 1
  one of: 2
comment: This data item indicates whether atom 1 is found in the first or the second of the two components connected by the link.

chem link bond.atom 2 comp id
type: DatatypeProperty
sub property of: chem_link_bondItem
domain: chem_link_bond
range: DataRange
  one of: 1
  one of: 2
comment: This data item indicates whether atom 2 is found in the first or the second of the two chemical components connected by the link.

chem_link_bond.value_dist
type: DatatypeProperty
sub property of: chem_link_bondItem
range: decimal
comment: The value that should be taken as the target for the chemical bond associated with the specified atoms, expressed as a distance.

chem_link_bond.value_dist_esd
type: DatatypeProperty
sub property of: chem_link_bondItem
range: decimal
comment: The standard uncertainty (estimated standard deviation) of attribute value_dist in category chem_link_bond.

chem link bond.value order
type: DatatypeProperty
sub property of: chem_link_bondItem
domain: chem_link_bond
range: DataRange
  one of: sing
  one of: doub
  one of: trip
  one of: quad
  one of: arom
  one of: poly
  one of: delo
  one of: pi
comment: The value that should be taken as the target for the chemical bond associated with the specified atoms, expressed as a bond order.

chem_link_bond.atom_id_1
type: DatatypeProperty
sub property of: chem_link_bondItem
range: string
comment: The ID of the first of the two atoms that define the bond. As this data item does not point to a specific atom in a specific chemical component, it is not a child in the linkage sense.

chem_link_bond.atom_id_2
type: DatatypeProperty
sub property of: chem_link_bondItem
range: string
comment: The ID of the second of the two atoms that define the bond. As this data item does not point to a specific atom in a specific component, it is not a child in the linkage sense.

chem_link_bond.link_id
type: DatatypeProperty
sub property of: chem_link_bondItem
range: string
comment: This data item is a pointer to attribute id in category chem_link in the CHEM_LINK category.

chem_link_chir
type: Class
comment: Data items in the CHEM_LINK_CHIR category provide details about the chiral centres in a link between two chemical components. The atoms bonded to the chiral atom are specified in the CHEM_LINK_CHIR_ATOM category.
subclass of: Class
  intersection of: CategoryElement
  intersection of: Restriction
    on property: chem link chir.atom comp id
    min cardinality: 0
  intersection of: Restriction
    on property: chem link chir.atom comp id
    max cardinality: 1
  intersection of: Restriction
    on property: chem link chir.atom config
    min cardinality: 0
  intersection of: Restriction
    on property: chem link chir.atom config
    max cardinality: 1
  intersection of: Restriction
    on property: chem_link_chir.atom_id
    min cardinality: 1
  intersection of: Restriction
    on property: chem_link_chir.atom_id
    max cardinality: 1
  intersection of: Restriction
    on property: chem_link_chir.number_atoms_all
    min cardinality: 0
  intersection of: Restriction
    on property: chem_link_chir.number_atoms_all
    max cardinality: 1
  intersection of: Restriction
    on property: chem_link_chir.number_atoms_nh
    min cardinality: 0
  intersection of: Restriction
    on property: chem_link_chir.number_atoms_nh
    max cardinality: 1
  intersection of: Restriction
    on property: chem link chir.volume flag
    min cardinality: 0
  intersection of: Restriction
    on property: chem link chir.volume flag
    max cardinality: 1
  intersection of: Restriction
    on property: chem_link_chir.volume_three
    min cardinality: 0
  intersection of: Restriction
    on property: chem_link_chir.volume_three
    max cardinality: 1
  intersection of: Restriction
    on property: chem_link_chir.volume_three_esd
    min cardinality: 0
  intersection of: Restriction
    on property: chem_link_chir.volume_three_esd
    max cardinality: 1
  intersection of: Restriction
    on property: chem_link_chir.id
    cardinality: 1
  intersection of: Restriction
    on property: chem_link_chir.link_id
    cardinality: 1

chem_link_chirCategory
type: InverseFunctionalProperty
comment: This property indicates that datablock has a category element chem_link_chir.
sub property of: hasCategoryElement
range: chem_link_chir

chem_link_chirItem
type: DatatypeProperty
comment: Abstract Datatype property for chem_link_chir items.
sub property of: categoryItem
domain: chem_link_chir

reference_to_chem_link_chir
type: ObjectProperty
comment: cross-reference to chem_link_chir
sub property of: reference to
range: chem_link_chir

chem link chir.atom comp id
type: DatatypeProperty
sub property of: chem_link_chirItem
domain: chem_link_chir
range: DataRange
  one of: 1
  one of: 2
comment: This data item indicates whether the chiral atom is found in the first or the second of the two components connected by the link.

chem link chir.atom config
type: DatatypeProperty
sub property of: chem_link_chirItem
domain: chem_link_chir
range: DataRange
  one of: R
  one of: S
comment: The chiral configuration of the atom that is a chiral centre.

chem_link_chir.atom_id
type: DatatypeProperty
sub property of: chem_link_chirItem
range: string
comment: The ID of the atom that is a chiral centre. As this data item does not point to a specific atom in a specific chemical component, it is not a child in the linkage sense.

chem_link_chir.number_atoms_all
type: DatatypeProperty
sub property of: chem_link_chirItem
range: integer
comment: The total number of atoms bonded to the atom specified by attribute atom_id in category chem_link_chir.

chem_link_chir.number_atoms_nh
type: DatatypeProperty
sub property of: chem_link_chirItem
range: integer
comment: The number of non-hydrogen atoms bonded to the atom specified by attribute atom_id in category chem_link_chir.

chem link chir.volume flag
type: DatatypeProperty
sub property of: chem_link_chirItem
domain: chem_link_chir
range: DataRange
  one of: sign
  one of: nosign
comment: A flag to indicate whether a chiral volume should match the standard value in both magnitude and sign, or in magnitude only.

chem_link_chir.volume_three
type: DatatypeProperty
sub property of: chem_link_chirItem
range: decimal
comment: The chiral volume, V(c), for chiral centres that involve a chiral atom bonded to three non-hydrogen atoms and one hydrogen atom. V~c~ = V1 * (V2 X V3) V1 = the vector distance from the atom specified by attribute atom_id in category chem_link_chir to the first atom in the CHEM_LINK_CHIR_ATOM list V2 = the vector distance from the atom specified by attribute atom_id in category chem_link_chir to the second atom in the CHEM_LINK_CHIR_ATOM list V3 = the vector distance from the atom specified by attribute atom_id in category chem_link_chir to the third atom in the CHEM_LINK_CHIR_ATOM list * = the vector dot product X = the vector cross product

chem_link_chir.volume_three_esd
type: DatatypeProperty
sub property of: chem_link_chirItem
range: decimal
comment: The standard uncertainty (estimated standard deviation) of attribute volume_three in category chem_link_chir.

chem_link_chir.id
type: DatatypeProperty
sub property of: chem_link_chirItem
range: string
comment: The value of attribute id in category chem_link_chir must uniquely identify a record in the CHEM_LINK_CHIR list.

chem_link_chir.link_id
type: DatatypeProperty
sub property of: chem_link_chirItem
range: string
comment: This data item is a pointer to attribute id in category chem_link in the CHEM_LINK category.

chem_link_chir_atom
type: Class
comment: Data items in the CHEM_LINK_CHIR_ATOM category enumerate the atoms bonded to a chiral atom in a link between two chemical components.
subclass of: Class
  intersection of: CategoryElement
  intersection of: Restriction
    on property: chem link chir atom.atom comp id
    min cardinality: 0
  intersection of: Restriction
    on property: chem link chir atom.atom comp id
    max cardinality: 1
  intersection of: Restriction
    on property: chem_link_chir_atom.dev
    min cardinality: 0
  intersection of: Restriction
    on property: chem_link_chir_atom.dev
    max cardinality: 1
  intersection of: Restriction
    on property: chem_link_chir_atom.atom_id
    cardinality: 1
  intersection of: Restriction
    on property: chem_link_chir_atom.chir_id
    cardinality: 1

chem_link_chir_atomCategory
type: InverseFunctionalProperty
comment: This property indicates that datablock has a category element chem_link_chir_atom.
sub property of: hasCategoryElement
range: chem_link_chir_atom

chem_link_chir_atomItem
type: DatatypeProperty
comment: Abstract Datatype property for chem_link_chir_atom items.
sub property of: categoryItem
domain: chem_link_chir_atom

reference_to_chem_link_chir_atom
type: ObjectProperty
comment: cross-reference to chem_link_chir_atom
sub property of: reference to
range: chem_link_chir_atom

chem link chir atom.atom comp id
type: DatatypeProperty
sub property of: chem_link_chir_atomItem
domain: chem_link_chir_atom
range: DataRange
  one of: 1
  one of: 2
comment: This data item indicates whether the atom bonded to a chiral atom is found in the first or the second of the two components connected by the link.

chem_link_chir_atom.dev
type: DatatypeProperty
sub property of: chem_link_chir_atomItem
range: decimal
comment: The standard uncertainty (estimated standard deviation) of the position of this atom from the plane defined by all of the atoms in the plane.

chem_link_chir_atom.atom_id
type: DatatypeProperty
sub property of: chem_link_chir_atomItem
range: string
comment: The ID of an atom bonded to the chiral atom. As this data item does not point to a specific atom in a specific chemical component, it is not a child in the linkage sense.

chem_link_chir_atom.chir_id
type: DatatypeProperty
sub property of: chem_link_chir_atomItem
range: string
comment: This data item is a pointer to attribute id in category chem_link_chir in the CHEM_LINK_CHIR category.

chem_link_plane
type: Class
comment: Data items in the CHEM_LINK_PLANE category provide identifiers for the planes in a link between two chemical components. The atoms in the plane are specified in the CHEM_LINK_PLANE_ATOM category.
subclass of: Class
  intersection of: CategoryElement
  intersection of: Restriction
    on property: chem_link_plane.number_atoms_all
    min cardinality: 0
  intersection of: Restriction
    on property: chem_link_plane.number_atoms_all
    max cardinality: 1
  intersection of: Restriction
    on property: chem_link_plane.number_atoms_nh
    min cardinality: 0
  intersection of: Restriction
    on property: chem_link_plane.number_atoms_nh
    max cardinality: 1
  intersection of: Restriction
    on property: chem_link_plane.id
    cardinality: 1
  intersection of: Restriction
    on property: chem_link_plane.link_id
    cardinality: 1

chem_link_planeCategory
type: InverseFunctionalProperty
comment: This property indicates that datablock has a category element chem_link_plane.
sub property of: hasCategoryElement
range: chem_link_plane

chem_link_planeItem
type: DatatypeProperty
comment: Abstract Datatype property for chem_link_plane items.
sub property of: categoryItem
domain: chem_link_plane

reference_to_chem_link_plane
type: ObjectProperty
comment: cross-reference to chem_link_plane
sub property of: reference to
range: chem_link_plane

chem_link_plane.number_atoms_all
type: DatatypeProperty
sub property of: chem_link_planeItem
range: integer
comment: The total number of atoms in the plane.

chem_link_plane.number_atoms_nh
type: DatatypeProperty
sub property of: chem_link_planeItem
range: integer
comment: The number of non-hydrogen atoms in the plane.

chem_link_plane.id
type: DatatypeProperty
sub property of: chem_link_planeItem
range: string
comment: The value of attribute id in category chem_link_plane must uniquely identify a record in the CHEM_LINK_PLANE list.

chem_link_plane.link_id
type: DatatypeProperty
sub property of: chem_link_planeItem
range: string
comment: This data item is a pointer to attribute id in category chem_link in the CHEM_LINK category.

chem_link_plane_atom
type: Class
comment: Data items in the CHEM_LINK_PLANE_ATOM category enumerate the atoms in a plane in a link between two chemical components.
subclass of: Class
  intersection of: CategoryElement
  intersection of: Restriction
    on property: chem link plane atom.atom comp id
    min cardinality: 0
  intersection of: Restriction
    on property: chem link plane atom.atom comp id
    max cardinality: 1
  intersection of: Restriction
    on property: chem_link_plane_atom.atom_id
    cardinality: 1
  intersection of: Restriction
    on property: chem_link_plane_atom.plane_id
    cardinality: 1

chem_link_plane_atomCategory
type: InverseFunctionalProperty
comment: This property indicates that datablock has a category element chem_link_plane_atom.
sub property of: hasCategoryElement
range: chem_link_plane_atom

chem_link_plane_atomItem
type: DatatypeProperty
comment: Abstract Datatype property for chem_link_plane_atom items.
sub property of: categoryItem
domain: chem_link_plane_atom

reference_to_chem_link_plane_atom
type: ObjectProperty
comment: cross-reference to chem_link_plane_atom
sub property of: reference to
range: chem_link_plane_atom

chem link plane atom.atom comp id
type: DatatypeProperty
sub property of: chem_link_plane_atomItem
domain: chem_link_plane_atom
range: DataRange
  one of: 1
  one of: 2
comment: This data item indicates whether the atom in a plane is found in the first or the second of the two components connected by the link.

chem_link_plane_atom.atom_id
type: DatatypeProperty
sub property of: chem_link_plane_atomItem
range: string
comment: The ID of an atom involved in the plane. As this data item does not point to a specific atom in a specific chemical component, it is not a child in the linkage sense.

chem_link_plane_atom.plane_id
type: DatatypeProperty
sub property of: chem_link_plane_atomItem
range: string
comment: This data item is a pointer to attribute id in category chem_link_plane in the CHEM_LINK_PLANE category.

chem_link_tor
type: Class
comment: Data items in the CHEM_LINK_TOR category record details about the torsion angles in a link between two chemical components. As torsion angles can have more than one target value, the target values are specified in the CHEM_LINK_TOR_VALUE category.
subclass of: Class
  intersection of: CategoryElement
  intersection of: Restriction
    on property: chem link tor.atom 1 comp id
    min cardinality: 0
  intersection of: Restriction
    on property: chem link tor.atom 1 comp id
    max cardinality: 1
  intersection of: Restriction
    on property: chem link tor.atom 2 comp id
    min cardinality: 0
  intersection of: Restriction
    on property: chem link tor.atom 2 comp id
    max cardinality: 1
  intersection of: Restriction
    on property: chem link tor.atom 3 comp id
    min cardinality: 0
  intersection of: Restriction
    on property: chem link tor.atom 3 comp id
    max cardinality: 1
  intersection of: Restriction
    on property: chem link tor.atom 4 comp id
    min cardinality: 0
  intersection of: Restriction
    on property: chem link tor.atom 4 comp id
    max cardinality: 1
  intersection of: Restriction
    on property: chem_link_tor.atom_id_1
    min cardinality: 1
  intersection of: Restriction
    on property: chem_link_tor.atom_id_1
    max cardinality: 1
  intersection of: Restriction
    on property: chem_link_tor.atom_id_2
    min cardinality: 1
  intersection of: Restriction
    on property: chem_link_tor.atom_id_2
    max cardinality: 1
  intersection of: Restriction
    on property: chem_link_tor.atom_id_3
    min cardinality: 1
  intersection of: Restriction
    on property: chem_link_tor.atom_id_3
    max cardinality: 1
  intersection of: Restriction
    on property: chem_link_tor.atom_id_4
    min cardinality: 1
  intersection of: Restriction
    on property: chem_link_tor.atom_id_4
    max cardinality: 1
  intersection of: Restriction
    on property: chem_link_tor.id
    cardinality: 1
  intersection of: Restriction
    on property: chem_link_tor.link_id
    cardinality: 1

chem_link_torCategory
type: InverseFunctionalProperty
comment: This property indicates that datablock has a category element chem_link_tor.
sub property of: hasCategoryElement
range: chem_link_tor

chem_link_torItem
type: DatatypeProperty
comment: Abstract Datatype property for chem_link_tor items.
sub property of: categoryItem
domain: chem_link_tor

reference_to_chem_link_tor
type: ObjectProperty
comment: cross-reference to chem_link_tor
sub property of: reference to
range: chem_link_tor

chem link tor.atom 1 comp id
type: DatatypeProperty
sub property of: chem_link_torItem
domain: chem_link_tor
range: DataRange
  one of: 1
  one of: 2
comment: This data item indicates whether atom 1 is found in the first or the second of the two components connected by the link.

chem link tor.atom 2 comp id
type: DatatypeProperty
sub property of: chem_link_torItem
domain: chem_link_tor
range: DataRange
  one of: 1
  one of: 2
comment: This data item indicates whether atom 2 is found in the first or the second of the two components connected by the link.

chem link tor.atom 3 comp id
type: DatatypeProperty
sub property of: chem_link_torItem
domain: chem_link_tor
range: DataRange
  one of: 1
  one of: 2
comment: This data item indicates whether atom 3 is found in the first or the second of the two components connected by the link.

chem link tor.atom 4 comp id
type: DatatypeProperty
sub property of: chem_link_torItem
domain: chem_link_tor
range: DataRange
  one of: 1
  one of: 2
comment: This data item indicates whether atom 4 is found in the first or the second of the two components connected by the link.

chem_link_tor.atom_id_1
type: DatatypeProperty
sub property of: chem_link_torItem
range: string
comment: The ID of the first of the four atoms that define the torsion angle. As this data item does not point to a specific atom in a specific chemical component, it is not a child in the linkage sense.

chem_link_tor.atom_id_2
type: DatatypeProperty
sub property of: chem_link_torItem
range: string
comment: The ID of the second of the four atoms that define the torsion angle. As this data item does not point to a specific atom in a specific chemical component, it is not a child in the linkage sense.

chem_link_tor.atom_id_3
type: DatatypeProperty
sub property of: chem_link_torItem
range: string
comment: The ID of the third of the four atoms that define the torsion angle. As this data item does not point to a specific atom in a specific chemical component, it is not a child in the linkage sense.

chem_link_tor.atom_id_4
type: DatatypeProperty
sub property of: chem_link_torItem
range: string
comment: The ID of the fourth of the four atoms that define the torsion angle. As this data item does not point to a specific atom in a specific chemical component, it is not a child in the linkage sense.

chem_link_tor.id
type: DatatypeProperty
sub property of: chem_link_torItem
range: string
comment: The value of attribute id in category chem_link_tor must uniquely identify a record in the CHEM_LINK_TOR list.

chem_link_tor.link_id
type: DatatypeProperty
sub property of: chem_link_torItem
range: string
comment: This data item is a pointer to attribute id in category chem_link in the CHEM_LINK category.

chem_link_tor_value
type: Class
comment: Data items in the CHEM_LINK_TOR_VALUE category record details about the target values for the torsion angles enumerated in the CHEM_LINK_TOR list. Target values may be specified as angles in degrees, as a distance between the first and fourth atoms, or both.
subclass of: Class
  intersection of: CategoryElement
  intersection of: Restriction
    on property: chem_link_tor_value.angle
    min cardinality: 1
  intersection of: Restriction
    on property: chem_link_tor_value.angle
    max cardinality: 1
  intersection of: Restriction
    on property: chem_link_tor_value.angle_esd
    min cardinality: 1
  intersection of: Restriction
    on property: chem_link_tor_value.angle_esd
    max cardinality: 1
  intersection of: Restriction
    on property: chem_link_tor_value.dist
    min cardinality: 0
  intersection of: Restriction
    on property: chem_link_tor_value.dist
    max cardinality: 1
  intersection of: Restriction
    on property: chem_link_tor_value.dist_esd
    min cardinality: 0
  intersection of: Restriction
    on property: chem_link_tor_value.dist_esd
    max cardinality: 1
  intersection of: Restriction
    on property: chem_link_tor_value.tor_id
    cardinality: 1

chem_link_tor_valueCategory
type: InverseFunctionalProperty
comment: This property indicates that datablock has a category element chem_link_tor_value.
sub property of: hasCategoryElement
range: chem_link_tor_value

chem_link_tor_valueItem
type: DatatypeProperty
comment: Abstract Datatype property for chem_link_tor_value items.
sub property of: categoryItem
domain: chem_link_tor_value

reference_to_chem_link_tor_value
type: ObjectProperty
comment: cross-reference to chem_link_tor_value
sub property of: reference to
range: chem_link_tor_value

chem_link_tor_value.angle
type: DatatypeProperty
sub property of: chem_link_tor_valueItem
range: decimal
comment: A value that should be taken as a potential target value for the torsion angle associated with the specified atoms, expressed in degrees.

chem_link_tor_value.angle_esd
type: DatatypeProperty
sub property of: chem_link_tor_valueItem
range: decimal
comment: The standard uncertainty (estimated standard deviation) of attribute angle in category chem_link_tor_value.

chem_link_tor_value.dist
type: DatatypeProperty
sub property of: chem_link_tor_valueItem
range: decimal
comment: A value that should be taken as a potential target value for the torsion angle associated with the specified atoms, expressed as the distance between the atoms specified by _chem_link_tor.atom_id_1 and _chem_link_tor.atom_id_4 in the referenced record in the CHEM_LINK_TOR list. Note that the torsion angle cannot be fully specified by a distance (for instance, a torsion angle of -60 degree will yield the same distance as a 60 degree angle). However, the distance specification can be useful for refinement in situations in which the angle is already close to the desired value.

chem_link_tor_value.dist_esd
type: DatatypeProperty
sub property of: chem_link_tor_valueItem
range: decimal
comment: The standard uncertainty (estimated standard deviation) of attribute dist in category chem_link_tor_value.

chem_link_tor_value.tor_id
type: DatatypeProperty
sub property of: chem_link_tor_valueItem
range: string
comment: This data item is a pointer to attribute id in category chem_link_tor in the CHEM_LINK_TOR category.

chemical
type: Class
comment: Data items in the CHEMICAL category would not in general be used in a macromolecular CIF. See instead the ENTITY data items. Data items in the CHEMICAL category record details about the composition and chemical properties of the compounds. The formula data items must agree with those that specify the density, unit-cell and Z values. Example 1 - based on data set 9597gaus of Alyea, Ferguson & Kannan [Acta Cryst. (1996), C52, 765-767]. <PDBx:chemicalCategory> <PDBx:chemical entry_id="9597gaus"> <PDBx:name_systematic>trans-bis(tricyclohexylphosphine)tetracarbonylmolybdenum(0)</PDBx:name_systematic> </PDBx:chemical> </PDBx:chemicalCategory>
subclass of: Class
  intersection of: CategoryElement
  intersection of: Restriction
    on property: chemical.absolute configuration
    min cardinality: 0
  intersection of: Restriction
    on property: chemical.absolute configuration
    max cardinality: 1
  intersection of: Restriction
    on property: chemical.compound_source
    min cardinality: 0
  intersection of: Restriction
    on property: chemical.compound_source
    max cardinality: 1
  intersection of: Restriction
    on property: chemical.melting_point
    min cardinality: 0
  intersection of: Restriction
    on property: chemical.melting_point
    max cardinality: 1
  intersection of: Restriction
    on property: chemical.melting_point_gt
    min cardinality: 0
  intersection of: Restriction
    on property: chemical.melting_point_gt
    max cardinality: 1
  intersection of: Restriction
    on property: chemical.melting_point_lt
    min cardinality: 0
  intersection of: Restriction
    on property: chemical.melting_point_lt
    max cardinality: 1
  intersection of: Restriction
    on property: chemical.name_common
    min cardinality: 0
  intersection of: Restriction
    on property: chemical.name_common
    max cardinality: 1
  intersection of: Restriction
    on property: chemical.name_mineral
    min cardinality: 0
  intersection of: Restriction
    on property: chemical.name_mineral
    max cardinality: 1
  intersection of: Restriction
    on property: chemical.name_structure_type
    min cardinality: 0
  intersection of: Restriction
    on property: chemical.name_structure_type
    max cardinality: 1
  intersection of: Restriction
    on property: chemical.name_systematic
    min cardinality: 0
  intersection of: Restriction
    on property: chemical.name_systematic
    max cardinality: 1
  intersection of: Restriction
    on property: chemical.optical_rotation
    min cardinality: 0
  intersection of: Restriction
    on property: chemical.optical_rotation
    max cardinality: 1
  intersection of: Restriction
    on property: chemical.properties_biological
    min cardinality: 0
  intersection of: Restriction
    on property: chemical.properties_biological
    max cardinality: 1
  intersection of: Restriction
    on property: chemical.properties_physical
    min cardinality: 0
  intersection of: Restriction
    on property: chemical.properties_physical
    max cardinality: 1
  intersection of: Restriction
    on property: chemical.temperature_decomposition
    min cardinality: 0
  intersection of: Restriction
    on property: chemical.temperature_decomposition
    max cardinality: 1
  intersection of: Restriction
    on property: chemical.temperature_decomposition_esd
    min cardinality: 0
  intersection of: Restriction
    on property: chemical.temperature_decomposition_esd
    max cardinality: 1
  intersection of: Restriction
    on property: chemical.temperature_decomposition_gt
    min cardinality: 0
  intersection of: Restriction
    on property: chemical.temperature_decomposition_gt
    max cardinality: 1
  intersection of: Restriction
    on property: chemical.temperature_decomposition_lt
    min cardinality: 0
  intersection of: Restriction
    on property: chemical.temperature_decomposition_lt
    max cardinality: 1
  intersection of: Restriction
    on property: chemical.temperature_sublimation
    min cardinality: 0
  intersection of: Restriction
    on property: chemical.temperature_sublimation
    max cardinality: 1
  intersection of: Restriction
    on property: chemical.temperature_sublimation_esd
    min cardinality: 0
  intersection of: Restriction
    on property: chemical.temperature_sublimation_esd
    max cardinality: 1
  intersection of: Restriction
    on property: chemical.temperature_sublimation_gt
    min cardinality: 0
  intersection of: Restriction
    on property: chemical.temperature_sublimation_gt
    max cardinality: 1
  intersection of: Restriction
    on property: chemical.temperature_sublimation_lt
    min cardinality: 0
  intersection of: Restriction
    on property: chemical.temperature_sublimation_lt
    max cardinality: 1
  intersection of: Restriction
    on property: chemical.entry_id
    cardinality: 1

chemicalCategory
type: InverseFunctionalProperty
comment: This property indicates that datablock has a category element chemical.
sub property of: hasCategoryElement
range: chemical

chemicalItem
type: DatatypeProperty
comment: Abstract Datatype property for chemical items.
sub property of: categoryItem
domain: chemical

reference_to_chemical
type: ObjectProperty
comment: cross-reference to chemical
sub property of: reference to
range: chemical

chemical.absolute configuration
type: DatatypeProperty
sub property of: chemicalItem
domain: chemical
range: DataRange
  one of: rm
  one of: ad
  one of: rmad
  one of: syn
  one of: unk
comment: Necessary conditions for the assignment of attribute absolute_configuration in category chemical are given by H. D. Flack and G. Bernardinelli (1999, 2000). Ref: Flack, H. D. & Bernardinelli, G. (1999). Acta Cryst. A55, 908-915. (http://www.iucr.org/paper?sh0129) Flack, H. D. & Bernardinelli, G. (2000). J. Appl. Cryst. 33, 1143-1148. (http://www.iucr.org/paper?ks0021)

chemical.compound_source
type: DatatypeProperty
sub property of: chemicalItem
range: string
comment: Description of the source of the compound under study, or of the parent molecule if a simple derivative is studied. This includes the place of discovery for minerals or the actual source of a natural product. From Norilsk (USSR) Extracted from the bark of Cinchona Naturalis

chemical.melting_point
type: DatatypeProperty
sub property of: chemicalItem
range: decimal
comment: The temperature in kelvins at which the crystalline solid changes to a liquid.

chemical.melting_point_gt
type: DatatypeProperty
sub property of: chemicalItem
range: decimal
comment: A temperature in kelvins above which the melting point (the temperature at which the crystalline solid changes to a liquid) lies. _chemical.melting_point_gt and _chemical.melting_point_lt allow a range of temperatures to be given. attribute melting_point in category chemical should always be used in preference to these two items whenever possible.

chemical.melting_point_lt
type: DatatypeProperty
sub property of: chemicalItem
range: decimal
comment: A temperature in kelvins below which the melting point (the temperature at which the crystalline solid changes to a liquid) lies. _chemical.melting_point_gt and _chemical.melting_point_lt allow a range of temperatures to be given. attribute melting_point in category chemical should always be used in preference to these two items whenever possible.

chemical.name_common
type: DatatypeProperty
sub property of: chemicalItem
range: string
comment: Trivial name by which the compound is commonly known. 1-bromoestradiol

chemical.name_mineral
type: DatatypeProperty
sub property of: chemicalItem
range: string
comment: Mineral name accepted by the International Mineralogical Association. Use only for natural minerals. See also attribute compound_source in category chemical. chalcopyrite

chemical.name_structure_type
type: DatatypeProperty
sub property of: chemicalItem
range: string
comment: Commonly used structure-type name. Usually only applied to minerals or inorganic compounds. perovskite sphalerite A15

chemical.name_systematic
type: DatatypeProperty
sub property of: chemicalItem
range: string
comment: IUPAC or Chemical Abstracts full name of the compound. 1-bromoestra-1,3,5(10)-triene-3,17\b-diol

chemical.optical_rotation
type: DatatypeProperty
sub property of: chemicalItem
range: string
comment: The optical rotation in solution of the compound is specified in the following format: '[\a]^TEMP^~WAVE~ = SORT (c = CONC, SOLV)' where: TEMP is the temperature of the measurement in degrees Celsius, WAVE is an indication of the wavelength of the light used for the measurement, CONC is the concentration of the solution given as the mass of the substance in g in 100 ml of solution, SORT is the signed value (preceded by a + or a - sign) of 100.\a/(l.c), where \a is the signed optical rotation in degrees measured in a cell of length l in dm and c is the value of CONC as defined above, and SOLV is the chemical formula of the solvent. [\a]^25^~D~ = +108 (c = 3.42, CHCl~3~)

chemical.properties_biological
type: DatatypeProperty
sub property of: chemicalItem
range: string
comment: A free-text description of the biological properties of the material. diverse biological activities including use as a laxative and strong antibacterial activity against S. aureus and weak activity against cyclooxygenase-1 (COX-1) antibiotic activity against Bacillus subtilis (ATCC 6051) but no significant activity against Candida albicans (ATCC 14053), Aspergillus flavus (NRRL 6541) and Fusarium verticillioides (NRRL 25457) weakly potent lipoxygenase nonredox inhibitor no influenza A virus sialidase inhibitory and plaque reduction activities low toxicity against Drosophila melanogaster

chemical.properties_physical
type: DatatypeProperty
sub property of: chemicalItem
range: string
comment: A free-text description of the physical properties of the material. air-sensitive moisture-sensitive hygroscopic deliquescent oxygen-sensitive photo-sensitive pyrophoric semiconductor ferromagnetic at low temperature paramagnetic and thermochromic

chemical.temperature_decomposition
type: DatatypeProperty
sub property of: chemicalItem
range: decimal
comment: The temperature in kelvins at which the solid decomposes. 350

chemical.temperature_decomposition_esd
type: DatatypeProperty
sub property of: chemicalItem
range: decimal
comment: The estimated standard deviation of attribute temperature_decomposition in category chemical.

chemical.temperature_decomposition_gt
type: DatatypeProperty
sub property of: chemicalItem
range: decimal
comment: A temperature in kelvins above which the solid is known to decompose. attribute temperature_decomposition_gt in category chemical and attribute temperature_decomposition_lt in category chemical allow a range of temperatures to be given. attribute temperature_decomposition in category chemical should always be used in preference to these two items whenever possible. 350

chemical.temperature_decomposition_lt
type: DatatypeProperty
sub property of: chemicalItem
range: decimal
comment: A temperature in kelvins below which the solid is known to decompose. attribute temperature_decomposition_gt in category chemical and attribute temperature_decomposition_lt in category chemical allow a range of temperatures to be given. attribute temperature_decomposition in category chemical should always be used in preference to these two items whenever possible. 350

chemical.temperature_sublimation
type: DatatypeProperty
sub property of: chemicalItem
range: decimal
comment: The temperature in kelvins at which the solid sublimes. 350

chemical.temperature_sublimation_esd
type: DatatypeProperty
sub property of: chemicalItem
range: decimal
comment: The estimated standard deviation of attribute temperature_sublimation in category chemical.

chemical.temperature_sublimation_gt
type: DatatypeProperty
sub property of: chemicalItem
range: decimal
comment: A temperature in kelvins above which the solid is known to sublime. attribute temperature_sublimation_gt in category chemical and attribute temperature_sublimation_lt in category chemical allow a range of temperatures to be given. attribute temperature_sublimation in category chemical should always be used in preference to these two items whenever possible. 350

chemical.temperature_sublimation_lt
type: DatatypeProperty
sub property of: chemicalItem
range: decimal
comment: A temperature in kelvins below which the solid is known to sublime. attribute temperature_sublimation_gt in category chemical and attribute temperature_sublimation_lt in category chemical allow a range of temperatures to be given. attribute temperature_sublimation in category chemical should always be used in preference to these two items whenever possible. 350

chemical.entry_id
type: DatatypeProperty
sub property of: chemicalItem
range: string
comment: This data item is a pointer to attribute id in category entry in the ENTRY category.

chemical_conn_atom
type: Class
comment: Data items in the CHEMICAL_CONN_ATOM category would not, in general, be used in a macromolecular CIF. See instead the ENTITY data items. Data items in the CHEMICAL_CONN_ATOM and CHEMICAL_CONN_BOND categories record details about the two-dimensional (2D) chemical structure of the molecular species. They allow a 2D chemical diagram to be reconstructed for use in a publication or in a database search for structural and substructural relationships. The CHEMICAL_CONN_ATOM data items provide information about the chemical properties of the atoms in the structure. In cases where crystallographic and molecular symmetry elements coincide, they must also contain symmetry-generated atoms, so that the CHEMICAL_CONN_ATOM and CHEMICAL_CONN_BOND data items will always describe a complete chemical entity. Example 1 - based on data set DPTD of Yamin, Suwandi, Fun, Sivakumar & bin Shawkataly [Acta Cryst. (1996), C52, 951-953]. <PDBx:chemical_conn_atomCategory> <PDBx:chemical_conn_atom number="1"> <PDBx:NCA>1</PDBx:NCA> <PDBx:NH>0</PDBx:NH> <PDBx:display_x>.39</PDBx:display_x> <PDBx:display_y>.81</PDBx:display_y> <PDBx:type_symbol>S</PDBx:type_symbol> </PDBx:chemical_conn_atom> <PDBx:chemical_conn_atom number="2"> <PDBx:NCA>2</PDBx:NCA> <PDBx:NH>0</PDBx:NH> <PDBx:display_x>.39</PDBx:display_x> <PDBx:display_y>.96</PDBx:display_y> <PDBx:type_symbol>S</PDBx:type_symbol> </PDBx:chemical_conn_atom> <PDBx:chemical_conn_atom number="3"> <PDBx:NCA>3</PDBx:NCA> <PDBx:NH>0</PDBx:NH> <PDBx:display_x>.14</PDBx:display_x> <PDBx:display_y>.88</PDBx:display_y> <PDBx:type_symbol>N</PDBx:type_symbol> </PDBx:chemical_conn_atom> <PDBx:chemical_conn_atom number="4"> <PDBx:NCA>3</PDBx:NCA> <PDBx:NH>0</PDBx:NH> <PDBx:display_x>.33</PDBx:display_x> <PDBx:display_y>.88</PDBx:display_y> <PDBx:type_symbol>C</PDBx:type_symbol> </PDBx:chemical_conn_atom> <PDBx:chemical_conn_atom number="5"> <PDBx:NCA>2</PDBx:NCA> <PDBx:NH>2</PDBx:NH> <PDBx:display_x>.11</PDBx:display_x> <PDBx:display_y>.96</PDBx:display_y> <PDB…
subclass of: Class
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    on property: chemical_conn_atom.NCA
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  intersection of: Restriction
    on property: chemical_conn_atom.NCA
    max cardinality: 1
  intersection of: Restriction
    on property: chemical_conn_atom.NH
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    on property: chemical_conn_atom.type_symbol
    max cardinality: 1
  intersection of: Restriction
    on property: chemical_conn_atom.number
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chemical_conn_atomCategory
type: InverseFunctionalProperty
comment: This property indicates that datablock has a category element chemical_conn_atom.
sub property of: hasCategoryElement
range: chemical_conn_atom

chemical_conn_atomItem
type: DatatypeProperty
comment: Abstract Datatype property for chemical_conn_atom items.
sub property of: categoryItem
domain: chemical_conn_atom

reference_to_chemical_conn_atom
type: ObjectProperty
comment: cross-reference to chemical_conn_atom
sub property of: reference to
range: chemical_conn_atom

chemical_conn_atom.NCA
type: DatatypeProperty
sub property of: chemical_conn_atomItem
range: integer
comment: The number of connected atoms excluding terminal hydrogen atoms.

chemical_conn_atom.NH
type: DatatypeProperty
sub property of: chemical_conn_atomItem
range: integer
comment: The total number of hydrogen atoms attached to this atom, regardless of whether they are included in the refinement or the ATOM_SITE list. This number is the same as attribute attached_hydrogens in category atom_site only if none of the hydrogen atoms appear in the ATOM_SITE list.

chemical_conn_atom.charge
type: DatatypeProperty
sub property of: chemical_conn_atomItem
range: integer
comment: The net integer charge assigned to this atom. This is the formal charge assignment normally found in chemical diagrams. for an ammonium nitrogen 1 for a chloride ion -1

chemical_conn_atom.display_x
type: DatatypeProperty
sub property of: chemical_conn_atomItem
range: decimal
comment: The 2D Cartesian x coordinate of the position of this atom in a recognizable chemical diagram. The coordinate origin is at the lower left corner, the x axis is horizontal and the y axis is vertical. The coordinates must lie in the range 0.0 to 1.0. These coordinates can be obtained from projections of a suitable uncluttered view of the molecular structure.

chemical_conn_atom.display_y
type: DatatypeProperty
sub property of: chemical_conn_atomItem
range: decimal
comment: The 2D Cartesian y coordinate of the position of this atom in a recognizable chemical diagram. The coordinate origin is at the lower left corner, the x axis is horizontal and the y axis is vertical. The coordinates must lie in the range 0.0 to 1.0. These coordinates can be obtained from projections of a suitable uncluttered view of the molecular structure.

chemical_conn_atom.type_symbol
type: DatatypeProperty
sub property of: chemical_conn_atomItem
range: string
comment: This data item is a pointer to attribute symbol in category atom_type in the ATOM_TYPE category.

chemical_conn_atom.number
type: DatatypeProperty
sub property of: chemical_conn_atomItem
range: integer
comment: The chemical sequence number to be associated with this atom. Within an ATOM_SITE list, this number must match one of the attribute chemical_conn_number in category atom_site values.

chemical_conn_bond
type: Class
comment: Data items in the CHEMICAL_CONN_BOND category would not, in general, be used in a macromolecular CIF. See instead the ENTITY data items. Data items in the CHEMICAL_CONN_ATOM and CHEMICAL_CONN_BOND categories record details about the two-dimensional (2D) chemical structure of the molecular species. They allow a 2D chemical diagram to be reconstructed for use in a publication or in a database search for structural and substructural relationships. The CHEMICAL_CONN_BOND data items specify the connections between the atoms in the CHEMICAL_CONN_ATOM list and the nature of the chemical bond between these atoms. Example 1 - based on data set DPTD of Yamin, Suwandi, Fun, Sivakumar & bin Shawkataly [Acta Cryst. (1996), C52, 951-953]. <PDBx:chemical_conn_bondCategory> <PDBx:chemical_conn_bond atom_1="4" atom_2="1"> <PDBx:type>doub</PDBx:type> </PDBx:chemical_conn_bond> <PDBx:chemical_conn_bond atom_1="4" atom_2="3"> <PDBx:type>sing</PDBx:type> </PDBx:chemical_conn_bond> <PDBx:chemical_conn_bond atom_1="4" atom_2="2"> <PDBx:type>sing</PDBx:type> </PDBx:chemical_conn_bond> <PDBx:chemical_conn_bond atom_1="5" atom_2="3"> <PDBx:type>sing</PDBx:type> </PDBx:chemical_conn_bond> <PDBx:chemical_conn_bond atom_1="6" atom_2="5"> <PDBx:type>sing</PDBx:type> </PDBx:chemical_conn_bond> <PDBx:chemical_conn_bond atom_1="7" atom_2="6"> <PDBx:type>sing</PDBx:type> </PDBx:chemical_conn_bond> <PDBx:chemical_conn_bond atom_1="8" atom_2="7"> <PDBx:type>sing</PDBx:type> </PDBx:chemical_conn_bond> <PDBx:chemical_conn_bond atom_1="8" atom_2="3"> <PDBx:type>sing</PDBx:type> </PDBx:chemical_conn_bond> <PDBx:chemical_conn_bond atom_1="10" atom_2="2"> <PDBx:type>sing</PDBx:type> </PDBx:chemical_conn_bond> <PDBx:chemical_conn_bond atom_1="12" atom_2="9"> <PDBx:type>doub</PDBx:type> </PDBx:chemical_conn_bond> <PDBx:chemical_conn_bond atom_1="12" atom_2="11"> <PDBx:type>sing</PDBx:type> </PDBx:chemical_conn_bond> <PDBx:chemical_conn_bond atom_1="12" atom_2="10"> <PDBx:type>sing</PDBx:type> </PDBx:chemical_…
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    on property: chemical conn bond.type
    min cardinality: 0
  intersection of: Restriction
    on property: chemical conn bond.type
    max cardinality: 1
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    on property: chemical_conn_bond.atom_1
    cardinality: 1
  intersection of: Restriction
    on property: chemical_conn_bond.atom_2
    cardinality: 1

chemical_conn_bondCategory
type: InverseFunctionalProperty
comment: This property indicates that datablock has a category element chemical_conn_bond.
sub property of: hasCategoryElement
range: chemical_conn_bond

chemical_conn_bondItem
type: DatatypeProperty
comment: Abstract Datatype property for chemical_conn_bond items.
sub property of: categoryItem
domain: chemical_conn_bond

reference_to_chemical_conn_bond
type: ObjectProperty
comment: cross-reference to chemical_conn_bond
sub property of: reference to
range: chemical_conn_bond

chemical conn bond.type
type: DatatypeProperty
sub property of: chemical_conn_bondItem
domain: chemical_conn_bond
range: DataRange
  one of: sing
  one of: doub
  one of: trip
  one of: quad
  one of: arom
  one of: poly
  one of: delo
  one of: pi
comment: The chemical bond type associated with the connection between the two sites attribute atom_1 in category chemical_conn_bond and attribute atom_2 in category chemical_conn_bond.

chemical_conn_bond.atom_1
type: DatatypeProperty
sub property of: chemical_conn_bondItem
range: integer
comment: This data item is a pointer to attribute number in category chemical_conn_atom in the CHEMICAL_CONN_ATOM category.

chemical_conn_bond.atom_2
type: DatatypeProperty
sub property of: chemical_conn_bondItem
range: integer
comment: This data item is a pointer to attribute number in category chemical_conn_atom in the CHEMICAL_CONN_ATOM category.

chemical_formula
type: Class
comment: Data items in the CHEMICAL_FORMULA category would not, in general, be used in a macromolecular CIF. See instead the ENTITY data items. Data items in the CHEMICAL_FORMULA category specify the composition and chemical properties of the compound. The formula data items must agree with those that specify the density, unit-cell and Z values. The following rules apply to the construction of the data items _chemical_formula.analytical, _chemical_formula.structural and attribute sum in category chemical_formula. For the data item attribute moiety in category chemical_formula, the formula construction is broken up into residues or moieties, i.e. groups of atoms that form a molecular unit or molecular ion. The rules given below apply within each moiety but different requirements apply to the way that moieties are connected (see attribute moiety). in category chemical_formula (1) Only recognized element symbols may be used. (2) Each element symbol is followed by a 'count' number. A count of '1' may be omitted. (3) A space or parenthesis must separate each cluster of (element symbol + count). (4) Where a group of elements is enclosed in parentheses, the multiplier for the group must follow the closing parenthesis. That is, all element and group multipliers are assumed to be printed as subscripted numbers. (An exception to this rule exists for attribute moiety in category chemical_formula formulae where pre- and post-multipliers are permitted for molecular units.) (5) Unless the elements are ordered in a manner that corresponds to their chemical structure, as in attribute structural in category chemical_formula, the order of the elements within any group or moiety should be: C, then H, then the other elements in alphabetical order of their symbol. This is the 'Hill' system used by Chemical Abstracts. This ordering is used in _chemical_formula.moiety and _chemical_formula.sum. Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [(1991). Acta Cryst. C47, 2276-2277]. <PDB…
subclass of: Class
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  intersection of: Restriction
    on property: chemical_formula.analytical
    min cardinality: 0
  intersection of: Restriction
    on property: chemical_formula.analytical
    max cardinality: 1
  intersection of: Restriction
    on property: chemical_formula.iupac
    min cardinality: 0
  intersection of: Restriction
    on property: chemical_formula.iupac
    max cardinality: 1
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    on property: chemical_formula.moiety
    min cardinality: 0
  intersection of: Restriction
    on property: chemical_formula.moiety
    max cardinality: 1
  intersection of: Restriction
    on property: chemical_formula.structural
    min cardinality: 0
  intersection of: Restriction
    on property: chemical_formula.structural
    max cardinality: 1
  intersection of: Restriction
    on property: chemical_formula.sum
    min cardinality: 0
  intersection of: Restriction
    on property: chemical_formula.sum
    max cardinality: 1
  intersection of: Restriction
    on property: chemical_formula.weight
    min cardinality: 0
  intersection of: Restriction
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    max cardinality: 1
  intersection of: Restriction
    on property: chemical_formula.weight_meas
    min cardinality: 0
  intersection of: Restriction
    on property: chemical_formula.weight_meas
    max cardinality: 1
  intersection of: Restriction
    on property: chemical_formula.entry_id
    cardinality: 1

chemical_formulaCategory
type: InverseFunctionalProperty
comment: This property indicates that datablock has a category element chemical_formula.
sub property of: hasCategoryElement
range: chemical_formula

chemical_formulaItem
type: DatatypeProperty
comment: Abstract Datatype property for chemical_formula items.
sub property of: categoryItem
domain: chemical_formula

reference_to_chemical_formula
type: ObjectProperty
comment: cross-reference to chemical_formula
sub property of: reference to
range: chemical_formula

chemical_formula.analytical
type: DatatypeProperty
sub property of: chemical_formulaItem
range: string
comment: Formula determined by standard chemical analysis including trace elements. See the CHEMICAL_FORMULA category description for rules for writing chemical formulae. Parentheses are used only for standard uncertainties (estimated standard deviations). Fe2.45(2) Ni1.60(3) S4

chemical_formula.iupac
type: DatatypeProperty
sub property of: chemical_formulaItem
range: string
comment: Formula expressed in conformance with IUPAC rules for inorganic and metal-organic compounds where these conflict with the rules for any other CHEMICAL_FORMULA entries. Typically used for formatting a formula in accordance with journal rules. This should appear in the data block in addition to the most appropriate of the other CHEMICAL_FORMULA data names. Ref: IUPAC (1990). Nomenclature of Inorganic Chemistry. Oxford: Blackwell Scientific Publications. [Co Re (C12 H22 P)2 (C O)6].0.5C H3 O H

chemical_formula.moiety
type: DatatypeProperty
sub property of: chemical_formulaItem
range: string
comment: Formula with each discrete bonded residue or ion shown as a separate moiety. See the CHEMICAL_FORMULA category description for rules for writing chemical formulae. In addition to the general formulae requirements, the following rules apply: (1) Moieties are separated by commas ','. (2) The order of elements within a moiety follows general rule (5) in the CHEMICAL_FORMULA category description. (3) Parentheses are not used within moieties but may surround a moiety. Parentheses may not be nested. (4) Charges should be placed at the end of the moiety. The charge '+' or '-' may be preceded by a numerical multiplier and should be separated from the last (element symbol + count) by a space. Pre- or post-multipliers may be used for individual moieties. C7 H4 Cl Hg N O3 S C12 H17 N4 O S 1+, C6 H2 N3 O7 1- C12 H16 N2 O6, 5(H2 O1) (Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)

chemical_formula.structural
type: DatatypeProperty
sub property of: chemical_formulaItem
range: string
comment: See the CHEMICAL_FORMULA category description for the rules for writing chemical formulae for inorganics, organometallics, metal complexes etc., in which bonded groups are preserved as discrete entities within parentheses, with post-multipliers as required. The order of the elements should give as much information as possible about the chemical structure. Parentheses may be used and nested as required. This formula should correspond to the structure as actually reported, i.e. trace elements not included in atom-type and atom-site data should not be included in this formula (see also attribute analytical) in category chemical_formula. Ca ((Cl O3)2 O)2 (H2 O)6 (Pt (N H3)2 (C5 H7 N3 O)2) (Cl O4)2

chemical_formula.sum
type: DatatypeProperty
sub property of: chemical_formulaItem
range: string
comment: See the CHEMICAL_FORMULA category description for the rules for writing chemical formulae in which all discrete bonded residues and ions are summed over the constituent elements, following the ordering given in general rule (5) in the CHEMICAL_FORMULA category description. Parentheses are not normally used. C18 H19 N7 O8 S

chemical_formula.weight
type: DatatypeProperty
sub property of: chemical_formulaItem
range: decimal
comment: Formula mass in daltons. This mass should correspond to the formulae given under attribute structural, in category chemical_formula _chemical_formula.moiety or _chemical_formula.sum and, together with the Z value and cell parameters, should yield the density given as attribute density_diffrn in category exptl_crystal.

chemical_formula.weight_meas
type: DatatypeProperty
sub property of: chemical_formulaItem
range: decimal
comment: Formula mass in daltons measured by a non-diffraction experiment.

chemical_formula.entry_id
type: DatatypeProperty
sub property of: chemical_formulaItem
range: string
comment: This data item is a pointer to attribute id in category entry in the ENTRY category.

citation
type: Class
comment: Data items in the CITATION category record details about the literature cited as being relevant to the contents of the data block. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:citationCategory> <PDBx:citation id="primary"> <PDBx:book_id_ISBN></PDBx:book_id_ISBN> <PDBx:book_publisher></PDBx:book_publisher> <PDBx:book_title></PDBx:book_title> <PDBx:coordinate_linkage>yes</PDBx:coordinate_linkage> <PDBx:country>US</PDBx:country> <PDBx:details> The publication that directly relates to this coordinate set.</PDBx:details> <PDBx:journal_abbrev>J. Biol. Chem.</PDBx:journal_abbrev> <PDBx:journal_id_ASTM>HBCHA3</PDBx:journal_id_ASTM> <PDBx:journal_id_CSD>071</PDBx:journal_id_CSD> <PDBx:journal_id_ISSN>0021-9258</PDBx:journal_id_ISSN> <PDBx:journal_issue></PDBx:journal_issue> <PDBx:journal_volume>265</PDBx:journal_volume> <PDBx:page_first>14209</PDBx:page_first> <PDBx:page_last>14219</PDBx:page_last> <PDBx:title> Crystallographic analysis of a complex between human immunodeficiency virus type 1 protease and acetyl-pepstatin at 2.0-Angstroms resolution.</PDBx:title> <PDBx:year>1990</PDBx:year> </PDBx:citation> <PDBx:citation id="2"> <PDBx:book_id_ISBN></PDBx:book_id_ISBN> <PDBx:book_publisher></PDBx:book_publisher> <PDBx:book_title></PDBx:book_title> <PDBx:coordinate_linkage>no</PDBx:coordinate_linkage> <PDBx:country>UK</PDBx:country> <PDBx:details> Determination of the structure of the unliganded enzyme.</PDBx:details> <PDBx:journal_abbrev>Nature</PDBx:journal_abbrev> <PDBx:journal_id_ASTM>NATUAS</PDBx:journal_id_ASTM> <PDBx:journal_id_CSD>006</PDBx:journal_id_CSD> <PDBx:journal_id_ISSN>0028-0836</PDBx:journal_id_ISSN> <PDBx:journal_issue></PDBx:journal_issue> <PDBx:journal_volume>337</PDBx:journal_volume> <PDBx:page_first>615</PDBx:page_first> <PDBx:page_last>619</PDBx:page_last> <PDBx:title> Three-dimensional structure of aspartyl-protease from human immunodeficiency virus HIV-1.</PDBx:title> <PDBx:year>1…
subclass of: Class
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    on property: citation.abstract
    max cardinality: 1
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    max cardinality: 1
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    max cardinality: 1
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    on property: citation.database_id_Medline
    min cardinality: 0
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    max cardinality: 1
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    on property: citation.details
    min cardinality: 0
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    on property: citation.language
    min cardinality: 0
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    on property: citation.language
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    on property: citation.page_first
    min cardinality: 0
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    on property: citation.page_first
    max cardinality: 1
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    on property: citation.page_last
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citationCategory
type: InverseFunctionalProperty
comment: This property indicates that datablock has a category element citation.
sub property of: hasCategoryElement
range: citation

citationItem
type: DatatypeProperty
comment: Abstract Datatype property for citation items.
sub property of: categoryItem
domain: citation

reference_to_citation
type: ObjectProperty
comment: cross-reference to citation
sub property of: reference to
range: citation

citation.abstract
type: DatatypeProperty
sub property of: citationItem
range: string
comment: Abstract for the citation. This is used most when the citation is extracted from a bibliographic database that contains full text or abstract information.

citation.abstract_id_CAS
type: DatatypeProperty
sub property of: citationItem
range: string
comment: The Chemical Abstracts Service (CAS) abstract identifier; relevant for journal articles.

citation.book_id_ISBN
type: DatatypeProperty
sub property of: citationItem
range: string
comment: The International Standard Book Number (ISBN) code assigned to the book cited; relevant for books or book chapters.

citation.book_publisher
type: DatatypeProperty
sub property of: citationItem
range: string
comment: The name of the publisher of the citation; relevant for books or book chapters. John Wiley and Sons

citation.book_publisher_city
type: DatatypeProperty
sub property of: citationItem
range: string
comment: The location of the publisher of the citation; relevant for books or book chapters. London

citation.book_title
type: DatatypeProperty
sub property of: citationItem
range: string
comment: The title of the book in which the citation appeared; relevant for books or book chapters.

citation.coordinate linkage
type: DatatypeProperty
sub property of: citationItem
domain: citation
range: DataRange
  one of: no
  one of: n
  one of: yes
  one of: y
comment: attribute coordinate_linkage in category citation states whether this citation is concerned with precisely the set of coordinates given in the data block. If, for instance, the publication described the same structure, but the coordinates had undergone further refinement prior to the creation of the data block, the value of this data item would be 'no'.

citation.country
type: DatatypeProperty
sub property of: citationItem
range: string
comment: The country of publication; relevant for books and book chapters.

citation.database_id_CSD
type: DatatypeProperty
sub property of: citationItem
range: string
comment: Identifier ('refcode') of the database record in the Cambridge Structural Database that contains details of the cited structure. LEKKUH

citation.database_id_Medline
type: DatatypeProperty
sub property of: citationItem
range: integer
comment: Accession number used by Medline to categorize a specific bibliographic entry. 89064067

citation.details
type: DatatypeProperty
sub property of: citationItem
range: string
comment: A description of special aspects of the relationship of the contents of the data block to the literature item cited. citation relates to this precise coordinate set citation relates to earlier low-resolution structure citation relates to further refinement of structure reported in citation 2

citation.journal_abbrev
type: DatatypeProperty
sub property of: citationItem
range: string
comment: Abbreviated name of the cited journal as given in the Chemical Abstracts Service Source Index. J. Mol. Biol.

citation.journal_full
type: DatatypeProperty
sub property of: citationItem
range: string
comment: Full name of the cited journal; relevant for journal articles. Journal of Molecular Biology

citation.journal_id_ASTM
type: DatatypeProperty
sub property of: citationItem
range: string
comment: The American Society for Testing and Materials (ASTM) code assigned to the journal cited (also referred to as the CODEN designator of the Chemical Abstracts Service); relevant for journal articles.

citation.journal_id_CSD
type: DatatypeProperty
sub property of: citationItem
range: string
comment: The Cambridge Structural Database (CSD) code assigned to the journal cited; relevant for journal articles. This is also the system used at the Protein Data Bank (PDB). 0070

citation.journal_id_ISSN
type: DatatypeProperty
sub property of: citationItem
range: string
comment: The International Standard Serial Number (ISSN) code assigned to the journal cited; relevant for journal articles.

citation.journal_issue
type: DatatypeProperty
sub property of: citationItem
range: string
comment: Issue number of the journal cited; relevant for journal articles. 2

citation.journal_volume
type: DatatypeProperty
sub property of: citationItem
range: string
comment: Volume number of the journal cited; relevant for journal articles. 174

citation.language
type: DatatypeProperty
sub property of: citationItem
range: string
comment: Language in which the cited article is written. German

citation.page_first
type: DatatypeProperty
sub property of: citationItem
range: string
comment: The first page of the citation; relevant for journal articles, books and book chapters.

citation.page_last
type: DatatypeProperty
sub property of: citationItem
range: string
comment: The last page of the citation; relevant for journal articles, books and book chapters.

citation.pdbx_database_id_DOI
type: DatatypeProperty
sub property of: citationItem
range: string
comment: Document Object Identifier used by doi.org to uniquely specify bibliographic entry. DOI:10.2345/S1384107697000225

citation.pdbx_database_id_PubMed
type: DatatypeProperty
sub property of: citationItem
range: integer
comment: Ascession number used by PubMed to categorize a specific bibliographic entry. 12627512

citation.title
type: DatatypeProperty
sub property of: citationItem
range: string
comment: The title of the citation; relevant for journal articles, books and book chapters. Structure of diferric duck ovotransferrin at 2.35 \%A resolution.

citation.unpublished flag
type: DatatypeProperty
sub property of: citationItem
domain: citation
range: DataRange
  one of: Y
  one of: N
comment: Flag to indicate that this citation will not be published.

citation.year
type: DatatypeProperty
sub property of: citationItem
range: integer
comment: The year of the citation; relevant for journal articles, books and book chapters. 1984

citation.id
type: DatatypeProperty
sub property of: citationItem
range: string
comment: The value of attribute id in category citation must uniquely identify a record in the CITATION list. The attribute id in category citation 'primary' should be used to indicate the citation that the author(s) consider to be the most pertinent to the contents of the data block. Note that this item need not be a number; it can be any unique identifier. primary 1 2

citation_author
type: Class
comment: Data items in the CITATION_AUTHOR category record details about the authors associated with the citations in the CITATION list. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:citation_authorCategory> <PDBx:citation_author citation_id="primary" name="Fitzgerald, P.M.D." ordinal="1"></PDBx:citation_author> <PDBx:citation_author citation_id="primary" name="McKeever, B.M." ordinal="2"></PDBx:citation_author> <PDBx:citation_author citation_id="primary" name="Van Middlesworth, J.F." ordinal="3"></PDBx:citation_author> <PDBx:citation_author citation_id="primary" name="Springer, J.P." ordinal="4"></PDBx:citation_author> <PDBx:citation_author citation_id="primary" name="Heimbach, J.C." ordinal="5"></PDBx:citation_author> <PDBx:citation_author citation_id="primary" name="Leu, C.-T." ordinal="6"></PDBx:citation_author> <PDBx:citation_author citation_id="primary" name="Herber, W.K." ordinal="7"></PDBx:citation_author> <PDBx:citation_author citation_id="primary" name="Dixon, R.A.F." ordinal="8"></PDBx:citation_author> <PDBx:citation_author citation_id="primary" name="Darke, P.L." ordinal="9"></PDBx:citation_author> <PDBx:citation_author citation_id="2" name="Navia, M.A." ordinal="1"></PDBx:citation_author> <PDBx:citation_author citation_id="2" name="Fitzgerald, P.M.D." ordinal="2"></PDBx:citation_author> <PDBx:citation_author citation_id="2" name="McKeever, B.M." ordinal="3"></PDBx:citation_author> <PDBx:citation_author citation_id="2" name="Leu, C.-T." ordinal="4"></PDBx:citation_author> <PDBx:citation_author citation_id="2" name="Heimbach, J.C." ordinal="5"></PDBx:citation_author> <PDBx:citation_author citation_id="2" name="Herber, W.K." ordinal="6"></PDBx:citation_author> <PDBx:citation_author citation_id="2" name="Sigal, I.S." ordinal="7"></PDBx:citation_author> <PDBx:citation_author citation_id="2" name="Darke, P.L." ordinal="8"></PDBx:citation_author> <PDBx:citation_author citation_id="2" name="Springer, …
subclass of: Class
  intersection of: CategoryElement
  intersection of: Restriction
    on property: citation_author.citation_id
    cardinality: 1
  intersection of: Restriction
    on property: citation_author.name
    cardinality: 1
  intersection of: Restriction
    on property: citation_author.ordinal
    cardinality: 1

citation_authorCategory
type: InverseFunctionalProperty
comment: This property indicates that datablock has a category element citation_author.
sub property of: hasCategoryElement
range: citation_author

citation_authorItem
type: DatatypeProperty
comment: Abstract Datatype property for citation_author items.
sub property of: categoryItem
domain: citation_author

reference_to_citation_author
type: ObjectProperty
comment: cross-reference to citation_author
sub property of: reference to
range: citation_author

citation_author.citation_id
type: DatatypeProperty
sub property of: citation_authorItem
range: string
comment: This data item is a pointer to attribute id in category citation in the CITATION category.

citation_author.name
type: DatatypeProperty
sub property of: citation_authorItem
range: string
comment: Name of an author of the citation; relevant for journal articles, books and book chapters. The family name(s), followed by a comma and including any dynastic components, precedes the first name(s) or initial(s). Bleary, Percival R. O'Neil, F.K. Van den Bossche, G. Yang, D.-L. Simonov, Yu.A

citation_author.ordinal
type: DatatypeProperty
sub property of: citation_authorItem
range: integer
comment: This data item defines the order of the author's name in the list of authors of a citation.

citation_editor
type: Class
comment: Data items in the CITATION_EDITOR category record details about the editors associated with the books or book chapters cited in the CITATION list. Example 1 - hypothetical example. <PDBx:citation_editorCategory> <PDBx:citation_editor citation_id="5" name="McKeever, B.M."></PDBx:citation_editor> <PDBx:citation_editor citation_id="5" name="Navia, M.A."></PDBx:citation_editor> <PDBx:citation_editor citation_id="5" name="Fitzgerald, P.M.D."></PDBx:citation_editor> <PDBx:citation_editor citation_id="5" name="Springer, J.P."></PDBx:citation_editor> </PDBx:citation_editorCategory>
subclass of: Class
  intersection of: CategoryElement
  intersection of: Restriction
    on property: citation_editor.ordinal
    min cardinality: 0
  intersection of: Restriction
    on property: citation_editor.ordinal
    max cardinality: 1
  intersection of: Restriction
    on property: citation_editor.citation_id
    cardinality: 1
  intersection of: Restriction
    on property: citation_editor.name
    cardinality: 1

citation_editorCategory
type: InverseFunctionalProperty
comment: This property indicates that datablock has a category element citation_editor.
sub property of: hasCategoryElement
range: citation_editor

citation_editorItem
type: DatatypeProperty
comment: Abstract Datatype property for citation_editor items.
sub property of: categoryItem
domain: citation_editor

reference_to_citation_editor
type: ObjectProperty
comment: cross-reference to citation_editor
sub property of: reference to
range: citation_editor

citation_editor.ordinal
type: DatatypeProperty
sub property of: citation_editorItem
range: integer
comment: This data item defines the order of the editor's name in the list of editors of a citation.

citation_editor.citation_id
type: DatatypeProperty
sub property of: citation_editorItem
range: string
comment: This data item is a pointer to attribute id in category citation in the CITATION category.

citation_editor.name
type: DatatypeProperty
sub property of: citation_editorItem
range: string
comment: Names of an editor of the citation; relevant for books and book chapters. The family name(s), followed by a comma and including any dynastic components, precedes the first name(s) or initial(s). Bleary, Percival R. O'Neil, F.K. Van den Bossche, G. Yang, D.-L. Simonov, Yu.A

computing
type: Class
comment: Data items in the COMPUTING category record details about the computer programs used in the crystal structure analysis. Data items in this category would not, in general, be used in a macromolecular CIF. The category SOFTWARE, which allows a more detailed description of computer programs and their attributes to be given, would be used instead. Example 1 - Rodr\'iguez-Romera, Ruiz-P\'erez & Solans [Acta Cryst. (1996), C52, 1415-1417]. <PDBx:computingCategory> <PDBx:computing entry_id="1ABC"> <PDBx:cell_refinement>CAD-4 (Enraf-Nonius, 1989)</PDBx:cell_refinement> <PDBx:data_collection>CAD-4 (Enraf-Nonius, 1989)</PDBx:data_collection> <PDBx:data_reduction>CFEO (Solans, 1978)</PDBx:data_reduction> <PDBx:molecular_graphics>ORTEPII (Johnson, 1976)</PDBx:molecular_graphics> <PDBx:publication_material>PARST (Nardelli, 1983)</PDBx:publication_material> <PDBx:structure_refinement>SHELXL93 (Sheldrick, 1993)</PDBx:structure_refinement> <PDBx:structure_solution>SHELXS86 (Sheldrick, 1990)</PDBx:structure_solution> </PDBx:computing> </PDBx:computingCategory>
subclass of: Class
  intersection of: CategoryElement
  intersection of: Restriction
    on property: computing.cell_refinement
    min cardinality: 0
  intersection of: Restriction
    on property: computing.cell_refinement
    max cardinality: 1
  intersection of: Restriction
    on property: computing.data_collection
    min cardinality: 0
  intersection of: Restriction
    on property: computing.data_collection
    max cardinality: 1
  intersection of: Restriction
    on property: computing.data_reduction
    min cardinality: 0
  intersection of: Restriction
    on property: computing.data_reduction
    max cardinality: 1
  intersection of: Restriction
    on property: computing.molecular_graphics
    min cardinality: 0
  intersection of: Restriction
    on property: computing.molecular_graphics
    max cardinality: 1
  intersection of: Restriction
    on property: computing.pdbx_data_reduction_ds
    min cardinality: 0
  intersection of: Restriction
    on property: computing.pdbx_data_reduction_ds
    max cardinality: 1
  intersection of: Restriction
    on property: computing.pdbx_data_reduction_ii
    min cardinality: 0
  intersection of: Restriction
    on property: computing.pdbx_data_reduction_ii
    max cardinality: 1
  intersection of: Restriction
    on property: computing.pdbx_structure_refinement_method
    min cardinality: 0
  intersection of: Restriction
    on property: computing.pdbx_structure_refinement_method
    max cardinality: 1
  intersection of: Restriction
    on property: computing.publication_material
    min cardinality: 0
  intersection of: Restriction
    on property: computing.publication_material
    max cardinality: 1
  intersection of: Restriction
    on property: computing.structure_refinement
    min cardinality: 0
  intersection of: Restriction
    on property: computing.structure_refinement
    max cardinality: 1
  intersection of: Restriction
    on property: computing.structure_solution
    min cardinality: 0
  intersection of: Restriction
    on property: computing.structure_solution
    max cardinality: 1
  intersection of: Restriction
    on property: computing.entry_id
    cardinality: 1

computingCategory
type: InverseFunctionalProperty
comment: This property indicates that datablock has a category element computing.
sub property of: hasCategoryElement
range: computing

computingItem
type: DatatypeProperty
comment: Abstract Datatype property for computing items.
sub property of: categoryItem
domain: computing

reference_to_computing
type: ObjectProperty
comment: cross-reference to computing
sub property of: reference to
range: computing

computing.cell_refinement
type: DatatypeProperty
sub property of: computingItem
range: string
comment: Software used for cell refinement. Give the program or package name and a brief reference. CAD4 (Enraf-Nonius, 1989)

computing.data_collection
type: DatatypeProperty
sub property of: computingItem
range: string
comment: Software used for data collection. Give the program or package name and a brief reference. CAD4 (Enraf-Nonius, 1989)

computing.data_reduction
type: DatatypeProperty
sub property of: computingItem
range: string
comment: Software used for data reduction. Give the program or package name and a brief reference. DIFDAT, SORTRF, ADDREF (Hall & Stewart, 1990)

computing.molecular_graphics
type: DatatypeProperty
sub property of: computingItem
range: string
comment: Software used for molecular graphics. Give the program or package name and a brief reference. FRODO (Jones, 1986), ORTEP (Johnson, 1965)

computing.pdbx_data_reduction_ds
type: DatatypeProperty
sub property of: computingItem
range: string
comment: Program/package name for data reduction/data scaling

computing.pdbx_data_reduction_ii
type: DatatypeProperty
sub property of: computingItem
range: string
comment: Program/package name for data reduction/intensity integration software

computing.pdbx_structure_refinement_method
type: DatatypeProperty
sub property of: computingItem
range: string
comment: Program/package name for structure refinement method.

computing.publication_material
type: DatatypeProperty
sub property of: computingItem
range: string
comment: Software used for generating material for publication. Give the program or package name and a brief reference.

computing.structure_refinement
type: DatatypeProperty
sub property of: computingItem
range: string
comment: Software used for refinement of the structure. Give the program or package name and a brief reference. SHELX85 (Sheldrick, 1985) X-PLOR (Brunger, 1992)

computing.structure_solution
type: DatatypeProperty
sub property of: computingItem
range: string
comment: Software used for solution of the structure. Give the program or package name and a brief reference. SHELX85 (Sheldrick, 1985)

computing.entry_id
type: DatatypeProperty
sub property of: computingItem
range: string
comment: This data item is a pointer to attribute id in category entry in the ENTRY category.

database
type: Class
comment: Data items in the DATABASE category have been superseded by data items in the DATABASE_2 category. They are included here only for compliance with older CIFs.
subclass of: Class
  intersection of: CategoryElement
  intersection of: Restriction
    on property: database.CSD_history
    min cardinality: 0
  intersection of: Restriction
    on property: database.CSD_history
    max cardinality: 1
  intersection of: Restriction
    on property: database.code_CAS
    min cardinality: 0
  intersection of: Restriction
    on property: database.code_CAS
    max cardinality: 1
  intersection of: Restriction
    on property: database.code_CSD
    min cardinality: 0
  intersection of: Restriction
    on property: database.code_CSD
    max cardinality: 1
  intersection of: Restriction
    on property: database.code_ICSD
    min cardinality: 0
  intersection of: Restriction
    on property: database.code_ICSD
    max cardinality: 1
  intersection of: Restriction
    on property: database.code_MDF
    min cardinality: 0
  intersection of: Restriction
    on property: database.code_MDF
    max cardinality: 1
  intersection of: Restriction
    on property: database.code_NBS
    min cardinality: 0
  intersection of: Restriction
    on property: database.code_NBS
    max cardinality: 1
  intersection of: Restriction
    on property: database.code_PDB
    min cardinality: 0
  intersection of: Restriction
    on property: database.code_PDB
    max cardinality: 1
  intersection of: Restriction
    on property: database.code_PDF
    min cardinality: 0
  intersection of: Restriction
    on property: database.code_PDF
    max cardinality: 1
  intersection of: Restriction
    on property: database.code_depnum_ccdc_archive
    min cardinality: 0
  intersection of: Restriction
    on property: database.code_depnum_ccdc_archive
    max cardinality: 1
  intersection of: Restriction
    on property: database.code_depnum_ccdc_fiz
    min cardinality: 0
  intersection of: Restriction
    on property: database.code_depnum_ccdc_fiz
    max cardinality: 1
  intersection of: Restriction
    on property: database.code_depnum_ccdc_journal
    min cardinality: 0
  intersection of: Restriction
    on property: database.code_depnum_ccdc_journal
    max cardinality: 1
  intersection of: Restriction
    on property: database.journal_ASTM
    min cardinality: 0
  intersection of: Restriction
    on property: database.journal_ASTM
    max cardinality: 1
  intersection of: Restriction
    on property: database.journal_CSD
    min cardinality: 0
  intersection of: Restriction
    on property: database.journal_CSD
    max cardinality: 1
  intersection of: Restriction
    on property: database.entry_id
    cardinality: 1

databaseCategory
type: InverseFunctionalProperty
comment: This property indicates that datablock has a category element database.
sub property of: hasCategoryElement
range: database

databaseItem
type: DatatypeProperty
comment: Abstract Datatype property for database items.
sub property of: categoryItem
domain: database

reference_to_database
type: ObjectProperty
comment: cross-reference to database
sub property of: reference to
range: database

database.CSD_history
type: DatatypeProperty
sub property of: databaseItem
range: string
comment: A history of changes made by the Cambridge Crystallographic Data Centre and incorporated into the Cambridge Structural Database (CSD).

database.code_CAS
type: DatatypeProperty
sub property of: databaseItem
range: string
comment: The code assigned by Chemical Abstracts.

database.code_CSD
type: DatatypeProperty
sub property of: databaseItem
range: string
comment: The code assigned by the Cambridge Structural Database.

database.code_ICSD
type: DatatypeProperty
sub property of: databaseItem
range: string
comment: The code assigned by the Inorganic Crystal Structure Database.

database.code_MDF
type: DatatypeProperty
sub property of: databaseItem
range: string
comment: The code assigned by the Metals Data File.

database.code_NBS
type: DatatypeProperty
sub property of: databaseItem
range: string
comment: The code assigned by the NBS (NIST) Crystal Data Database.

database.code_PDB
type: DatatypeProperty
sub property of: databaseItem
range: string
comment: The code assigned by the Protein Data Bank.

database.code_PDF
type: DatatypeProperty
sub property of: databaseItem
range: string
comment: The code assigned by the Powder Diffraction File (JCPDS/ICDD).

database.code_depnum_ccdc_archive
type: DatatypeProperty
sub property of: databaseItem
range: string
comment: Deposition numbers assigned by the Cambridge Crystallographic Data Centre (CCDC) to files containing structural information archived by the CCDC.

database.code_depnum_ccdc_fiz
type: DatatypeProperty
sub property of: databaseItem
range: string
comment: Deposition numbers assigned by the Fachinformationszentrum Karlsruhe (FIZ) to files containing structural information archived by the Cambridge Crystallographic Data Centre (CCDC).

database.code_depnum_ccdc_journal
type: DatatypeProperty
sub property of: databaseItem
range: string
comment: Deposition numbers assigned by various journals to files containing structural information archived by the Cambridge Crystallographic Data Centre (CCDC).

database.journal_ASTM
type: DatatypeProperty
sub property of: databaseItem
range: string
comment: The ASTM CODEN designator for a journal as given in the Chemical Source List maintained by the Chemical Abstracts Service.

database.journal_CSD
type: DatatypeProperty
sub property of: databaseItem
range: string
comment: The journal code used in the Cambridge Structural Database.

database.entry_id
type: DatatypeProperty
sub property of: databaseItem
range: string
comment: This data item is a pointer to attribute id in category entry in the ENTRY category.

database_2
type: Class
comment: Data items in the DATABASE_2 category record details about the database identifiers of the data block. These data items are assigned by database managers and should only appear in a data block if they originate from that source. The name of this category, DATABASE_2, arose because the category name DATABASE was already in use in the core CIF dictionary, but was used differently from the way it needed to be used in the mmCIF dictionary. Since CIF data names cannot be changed once they have been adopted, a new category had to be created. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:database_2Category> <PDBx:database_2 database_code="5HVP" database_id="PDB"></PDBx:database_2> </PDBx:database_2Category>
subclass of: Class
  intersection of: CategoryElement
  intersection of: Restriction
    on property: database_2.database_code
    cardinality: 1
  intersection of: Restriction
    on property: database 2.database id
    cardinality: 1

database_2Category
type: InverseFunctionalProperty
comment: This property indicates that datablock has a category element database_2.
sub property of: hasCategoryElement
range: database_2

database_2Item
type: DatatypeProperty
comment: Abstract Datatype property for database_2 items.
sub property of: categoryItem
domain: database_2

reference_to_database_2
type: ObjectProperty
comment: cross-reference to database_2
sub property of: reference to
range: database_2

database_2.database_code
type: DatatypeProperty
sub property of: database_2Item
range: string
comment: The code assigned by the database identified in attribute database_id in category database_2. 1ABC ABCDEF

database 2.database id
type: DatatypeProperty
sub property of: database_2Item
domain: database_2
range: DataRange
  one of: CAS
  one of: CSD
  one of: ICSD
  one of: MDF
  one of: NDB
  one of: NBS
  one of: PDB
  one of: PDF
  one of: RCSB
  one of: EBI
  one of: BMRB
comment: An abbreviation that identifies the database.

database_PDB_caveat
type: Class
comment: Data items in the DATABASE_PDB_CAVEAT category record details about features of the data block flagged as 'caveats' by the Protein Data Bank (PDB). These data items are included only for consistency with PDB format files. They should appear in a data block only if that data block was created by reformatting a PDB format file. Example 1 - hypothetical example. <PDBx:database_PDB_caveatCategory> <PDBx:database_PDB_caveat id="1"> <PDBx:text> THE CRYSTAL TRANSFORMATION IS IN ERROR BUT IS</PDBx:text> </PDBx:database_PDB_caveat> <PDBx:database_PDB_caveat id="2"> <PDBx:text> UNCORRECTABLE AT THIS TIME</PDBx:text> </PDBx:database_PDB_caveat> </PDBx:database_PDB_caveatCategory>
subclass of: Class
  intersection of: CategoryElement
  intersection of: Restriction
    on property: database_PDB_caveat.text
    min cardinality: 0
  intersection of: Restriction
    on property: database_PDB_caveat.text
    max cardinality: 1
  intersection of: Restriction
    on property: database_PDB_caveat.id
    cardinality: 1

database_PDB_caveatCategory
type: InverseFunctionalProperty
comment: This property indicates that datablock has a category element database_PDB_caveat.
sub property of: hasCategoryElement
range: database_PDB_caveat

database_PDB_caveatItem
type: DatatypeProperty
comment: Abstract Datatype property for database_PDB_caveat items.
sub property of: categoryItem
domain: database_PDB_caveat

reference_to_database_PDB_caveat
type: ObjectProperty
comment: cross-reference to database_PDB_caveat
sub property of: reference to
range: database_PDB_caveat

database_PDB_caveat.text
type: DatatypeProperty
sub property of: database_PDB_caveatItem
range: string
comment: The full text of the PDB caveat record.

database_PDB_caveat.id
type: DatatypeProperty
sub property of: database_PDB_caveatItem
range: integer
comment: A unique identifier for the PDB caveat record.

database_PDB_matrix
type: Class
comment: The DATABASE_PDB_MATRIX category provides placeholders for transformation matrices and vectors used by the Protein Data Bank (PDB). These data items are included only for consistency with older PDB format files. They should appear in a data block only if that data block was created by reformatting a PDB format file.
subclass of: Class
  intersection of: CategoryElement
  intersection of: Restriction
    on property: database_PDB_matrix.origx11
    min cardinality: 0
  intersection of: Restriction
    on property: database_PDB_matrix.origx11
    max cardinality: 1
  intersection of: Restriction
    on property: database_PDB_matrix.origx12
    min cardinality: 0
  intersection of: Restriction
    on property: database_PDB_matrix.origx12
    max cardinality: 1
  intersection of: Restriction
    on property: database_PDB_matrix.origx13
    min cardinality: 0
  intersection of: Restriction
    on property: database_PDB_matrix.origx13
    max cardinality: 1
  intersection of: Restriction
    on property: database_PDB_matrix.origx21
    min cardinality: 0
  intersection of: Restriction
    on property: database_PDB_matrix.origx21
    max cardinality: 1
  intersection of: Restriction
    on property: database_PDB_matrix.origx22
    min cardinality: 0
  intersection of: Restriction
    on property: database_PDB_matrix.origx22
    max cardinality: 1
  intersection of: Restriction
    on property: database_PDB_matrix.origx23
    min cardinality: 0
  intersection of: Restriction
    on property: database_PDB_matrix.origx23
    max cardinality: 1
  intersection of: Restriction
    on property: database_PDB_matrix.origx31
    min cardinality: 0
  intersection of: Restriction
    on property: database_PDB_matrix.origx31
    max cardinality: 1
  intersection of: Restriction
    on property: database_PDB_matrix.origx32
    min cardinality: 0
  intersection of: Restriction
    on property: database_PDB_matrix.origx32
    max cardinality: 1
  intersection of: Restriction
    on property: database_PDB_matrix.origx33
    min cardinality: 0
  intersection of: Restriction
    on property: database_PDB_matrix.origx33
    max cardinality: 1
  intersection of: Restriction
    on property: database_PDB_matrix.origx_vector1
    min cardinality: 0
  intersection of: Restriction
    on property: database_PDB_matrix.origx_vector1
    max cardinality: 1
  intersection of: Restriction
    on property: database_PDB_matrix.origx_vector2
    min cardinality: 0
  intersection of: Restriction
    on property: database_PDB_matrix.origx_vector2
    max cardinality: 1
  intersection of: Restriction
    on property: database_PDB_matrix.origx_vector3
    min cardinality: 0
  intersection of: Restriction
    on property: database_PDB_matrix.origx_vector3
    max cardinality: 1
  intersection of: Restriction
    on property: database_PDB_matrix.scale11
    min cardinality: 0
  intersection of: Restriction
    on property: database_PDB_matrix.scale11
    max cardinality: 1
  intersection of: Restriction
    on property: database_PDB_matrix.scale12
    min cardinality: 0
  intersection of: Restriction
    on property: database_PDB_matrix.scale12
    max cardinality: 1
  intersection of: Restriction
    on property: database_PDB_matrix.scale13
    min cardinality: 0
  intersection of: Restriction
    on property: database_PDB_matrix.scale13
    max cardinality: 1
  intersection of: Restriction
    on property: database_PDB_matrix.scale21
    min cardinality: 0
  intersection of: Restriction
    on property: database_PDB_matrix.scale21
    max cardinality: 1
  intersection of: Restriction
    on property: database_PDB_matrix.scale22
    min cardinality: 0
  intersection of: Restriction
    on property: database_PDB_matrix.scale22
    max cardinality: 1
  intersection of: Restriction
    on property: database_PDB_matrix.scale23
    min cardinality: 0
  intersection of: Restriction
    on property: database_PDB_matrix.scale23
    max cardinality: 1
  intersection of: Restriction
    on property: database_PDB_matrix.scale31
    min cardinality: 0
  intersection of: Restriction
    on property: database_PDB_matrix.scale31
    max cardinality: 1
  intersection of: Restriction
    on property: database_PDB_matrix.scale32
    min cardinality: 0
  intersection of: Restriction
    on property: database_PDB_matrix.scale32
    max cardinality: 1
  intersection of: Restriction
    on property: database_PDB_matrix.scale33
    min cardinality: 0
  intersection of: Restriction
    on property: database_PDB_matrix.scale33
    max cardinality: 1
  intersection of: Restriction
    on property: database_PDB_matrix.scale_vector1
    min cardinality: 0
  intersection of: Restriction
    on property: database_PDB_matrix.scale_vector1
    max cardinality: 1
  intersection of: Restriction
    on property: database_PDB_matrix.scale_vector2
    min cardinality: 0
  intersection of: Restriction
    on property: database_PDB_matrix.scale_vector2
    max cardinality: 1
  intersection of: Restriction
    on property: database_PDB_matrix.scale_vector3
    min cardinality: 0
  intersection of: Restriction
    on property: database_PDB_matrix.scale_vector3
    max cardinality: 1
  intersection of: Restriction
    on property: database_PDB_matrix.entry_id
    cardinality: 1

database_PDB_matrixCategory
type: InverseFunctionalProperty
comment: This property indicates that datablock has a category element database_PDB_matrix.
sub property of: hasCategoryElement
range: database_PDB_matrix

database_PDB_matrixItem
type: DatatypeProperty
comment: Abstract Datatype property for database_PDB_matrix items.
sub property of: categoryItem
domain: database_PDB_matrix

reference_to_database_PDB_matrix
type: ObjectProperty
comment: cross-reference to database_PDB_matrix
sub property of: reference to
range: database_PDB_matrix

database_PDB_matrix.origx11
type: DatatypeProperty
sub property of: database_PDB_matrixItem
range: decimal
comment: The [1][1] element of the PDB ORIGX matrix.

database_PDB_matrix.origx12
type: DatatypeProperty
sub property of: database_PDB_matrixItem
range: decimal
comment: The [1][2] element of the PDB ORIGX matrix.

database_PDB_matrix.origx13
type: DatatypeProperty
sub property of: database_PDB_matrixItem
range: decimal
comment: The [1][3] element of the PDB ORIGX matrix.

database_PDB_matrix.origx21
type: DatatypeProperty
sub property of: database_PDB_matrixItem
range: decimal
comment: The [2][1] element of the PDB ORIGX matrix.

database_PDB_matrix.origx22
type: DatatypeProperty
sub property of: database_PDB_matrixItem
range: decimal
comment: The [2][2] element of the PDB ORIGX matrix.

database_PDB_matrix.origx23
type: DatatypeProperty
sub property of: database_PDB_matrixItem
range: decimal
comment: The [2][3] element of the PDB ORIGX matrix.

database_PDB_matrix.origx31
type: DatatypeProperty
sub property of: database_PDB_matrixItem
range: decimal
comment: The [3][1] element of the PDB ORIGX matrix.

database_PDB_matrix.origx32
type: DatatypeProperty
sub property of: database_PDB_matrixItem
range: decimal
comment: The [3][2] element of the PDB ORIGX matrix.

database_PDB_matrix.origx33
type: DatatypeProperty
sub property of: database_PDB_matrixItem
range: decimal
comment: The [3][3] element of the PDB ORIGX matrix.

database_PDB_matrix.origx_vector1
type: DatatypeProperty
sub property of: database_PDB_matrixItem
range: decimal
comment: The [1] element of the PDB ORIGX vector.

database_PDB_matrix.origx_vector2
type: DatatypeProperty
sub property of: database_PDB_matrixItem
range: decimal
comment: The [2] element of the PDB ORIGX vector.

database_PDB_matrix.origx_vector3
type: DatatypeProperty
sub property of: database_PDB_matrixItem
range: decimal
comment: The [3] element of the PDB ORIGX vector.

database_PDB_matrix.scale11
type: DatatypeProperty
sub property of: database_PDB_matrixItem
range: decimal
comment: The [1][1] element of the PDB SCALE matrix.

database_PDB_matrix.scale12
type: DatatypeProperty
sub property of: database_PDB_matrixItem
range: decimal
comment: The [1][2] element of the PDB SCALE matrix.

database_PDB_matrix.scale13
type: DatatypeProperty
sub property of: database_PDB_matrixItem
range: decimal
comment: The [1][3] element of the PDB SCALE matrix.

database_PDB_matrix.scale21
type: DatatypeProperty
sub property of: database_PDB_matrixItem
range: decimal
comment: The [2][1] element of the PDB SCALE matrix.

database_PDB_matrix.scale22
type: DatatypeProperty
sub property of: database_PDB_matrixItem
range: decimal
comment: The [2][2] element of the PDB SCALE matrix.

database_PDB_matrix.scale23
type: DatatypeProperty
sub property of: database_PDB_matrixItem
range: decimal
comment: The [2][3] element of the PDB SCALE matrix.

database_PDB_matrix.scale31
type: DatatypeProperty
sub property of: database_PDB_matrixItem
range: decimal
comment: The [3][1] element of the PDB SCALE matrix.

database_PDB_matrix.scale32
type: DatatypeProperty
sub property of: database_PDB_matrixItem
range: decimal
comment: The [3][2] element of the PDB SCALE matrix.

database_PDB_matrix.scale33
type: DatatypeProperty
sub property of: database_PDB_matrixItem
range: decimal
comment: The [3][3] element of the PDB SCALE matrix.

database_PDB_matrix.scale_vector1
type: DatatypeProperty
sub property of: database_PDB_matrixItem
range: decimal
comment: The [1] element of the PDB SCALE vector.

database_PDB_matrix.scale_vector2
type: DatatypeProperty
sub property of: database_PDB_matrixItem
range: decimal
comment: The [2] element of the PDB SCALE vector.

database_PDB_matrix.scale_vector3
type: DatatypeProperty
sub property of: database_PDB_matrixItem
range: decimal
comment: The [3] element of the PDB SCALE vector.

database_PDB_matrix.entry_id
type: DatatypeProperty
sub property of: database_PDB_matrixItem
range: string
comment: This data item is a pointer to attribute id in category entry in the ENTRY category.

database_PDB_remark
type: Class
comment: Data items in the DATABASE_PDB_REMARK category record details about the data block as archived by the Protein Data Bank (PDB). Some data appearing in PDB REMARK records can be algorithmically extracted into the appropriate data items in the data block. These data items are included only for consistency with older PDB format files. They should appear in a data block only if that data block was created by reformatting a PDB format file. NOTE: These remark records in this category are not uniformly annotated by the PDB and may not be consistent with nomenclature or labeling used in the entry. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:database_PDB_remarkCategory> <PDBx:database_PDB_remark id="3"> <PDBx:text> REFINEMENT. BY THE RESTRAINED LEAST-SQUARES PROCEDURE OF J. KONNERT AND W. HENDRICKSON (PROGRAM *PROLSQ*). THE R VALUE IS 0.176 FOR 12901 REFLECTIONS IN THE RESOLUTION RANGE 8.0 TO 2.0 ANGSTROMS WITH I .GT. SIGMA(I). RMS DEVIATIONS FROM IDEAL VALUES (THE VALUES OF SIGMA, IN PARENTHESES, ARE THE INPUT ESTIMATED STANDARD DEVIATIONS THAT DETERMINE THE RELATIVE WEIGHTS OF THE CORRESPONDING RESTRAINTS) DISTANCE RESTRAINTS (ANGSTROMS) BOND DISTANCE 0.018(0.020) ANGLE DISTANCE 0.038(0.030) PLANAR 1-4 DISTANCE 0.043(0.040) PLANE RESTRAINT (ANGSTROMS) 0.015(0.020) CHIRAL-CENTER RESTRAINT (ANGSTROMS**3) 0.177(0.150) NON-BONDED CONTACT RESTRAINTS (ANGSTROMS) SINGLE TORSION CONTACT 0.216(0.500) MULTIPLE TORSION CONTACT 0.207(0.500) POSSIBLE HYDROGEN BOND 0.245(0.500) CONFORMATIONAL TORSION ANGLE RESTRAINT (DEGREES) PLANAR (OMEGA) 2.6(3.0) STAGGERED 17.4(15.0) ORTHONORMAL 18.1(20.0)</PDBx:text> </PDBx:database_PDB_remark> <PDBx:database_PDB_remark id="4"> <PDBx:text> THE TWO CHAINS OF THE DIMERIC ENZYME HAS BEEN ASSIGNED THE THE CHAIN INDICATORS *A* AND *B*.</PDBx:text> </PDBx:database_PDB_remark> </PDBx:database_PDB_remarkCategory>
subclass of: Class
  intersection of: CategoryElement
  intersection of: Restriction
    on property: database_PDB_remark.text
    min cardinality: 0
  intersection of: Restriction
    on property: database_PDB_remark.text
    max cardinality: 1
  intersection of: Restriction
    on property: database_PDB_remark.id
    cardinality: 1

database_PDB_remarkCategory
type: InverseFunctionalProperty
comment: This property indicates that datablock has a category element database_PDB_remark.
sub property of: hasCategoryElement
range: database_PDB_remark

database_PDB_remarkItem
type: DatatypeProperty
comment: Abstract Datatype property for database_PDB_remark items.
sub property of: categoryItem
domain: database_PDB_remark

reference_to_database_PDB_remark
type: ObjectProperty
comment: cross-reference to database_PDB_remark
sub property of: reference to
range: database_PDB_remark

database_PDB_remark.text
type: DatatypeProperty
sub property of: database_PDB_remarkItem
range: string
comment: The full text of the PDB remark record.

database_PDB_remark.id
type: DatatypeProperty
sub property of: database_PDB_remarkItem
range: integer
comment: A unique identifier for the PDB remark record.

database_PDB_rev
type: Class
comment: Data items in the DATABASE_PDB_REV category record details about the history of the data block as archived by the Protein Data Bank (PDB). These data items are assigned by the PDB database managers and should only appear in a data block if they originate from that source. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:database_PDB_revCategory> <PDBx:database_PDB_rev num="1"> <PDBx:author_name>Fitzgerald, Paula M.D</PDBx:author_name> <PDBx:date>1991-10-15</PDBx:date> <PDBx:date_original>1990-04-30</PDBx:date_original> <PDBx:mod_type>0</PDBx:mod_type> <PDBx:status>full release</PDBx:status> </PDBx:database_PDB_rev> </PDBx:database_PDB_revCategory>
subclass of: Class
  intersection of: CategoryElement
  intersection of: Restriction
    on property: database_PDB_rev.author_name
    min cardinality: 0
  intersection of: Restriction
    on property: database_PDB_rev.author_name
    max cardinality: 1
  intersection of: Restriction
    on property: database_PDB_rev.date
    min cardinality: 0
  intersection of: Restriction
    on property: database_PDB_rev.date
    max cardinality: 1
  intersection of: Restriction
    on property: database_PDB_rev.date_original
    min cardinality: 0
  intersection of: Restriction
    on property: database_PDB_rev.date_original
    max cardinality: 1
  intersection of: Restriction
    on property: database PDB rev.mod type
    min cardinality: 0
  intersection of: Restriction
    on property: database PDB rev.mod type
    max cardinality: 1
  intersection of: Restriction
    on property: database_PDB_rev.replaced_by
    min cardinality: 0
  intersection of: Restriction
    on property: database_PDB_rev.replaced_by
    max cardinality: 1
  intersection of: Restriction
    on property: database_PDB_rev.replaces
    min cardinality: 0
  intersection of: Restriction
    on property: database_PDB_rev.replaces
    max cardinality: 1
  intersection of: Restriction
    on property: database PDB rev.status
    min cardinality: 0
  intersection of: Restriction
    on property: database PDB rev.status
    max cardinality: 1
  intersection of: Restriction
    on property: database_PDB_rev.num
    cardinality: 1

database_PDB_revCategory
type: InverseFunctionalProperty
comment: This property indicates that datablock has a category element database_PDB_rev.
sub property of: hasCategoryElement
range: database_PDB_rev

database_PDB_revItem
type: DatatypeProperty
comment: Abstract Datatype property for database_PDB_rev items.
sub property of: categoryItem
domain: database_PDB_rev

reference_to_database_PDB_rev
type: ObjectProperty
comment: cross-reference to database_PDB_rev
sub property of: reference to
range: database_PDB_rev

database_PDB_rev.author_name
type: DatatypeProperty
sub property of: database_PDB_revItem
range: string
comment: The name of the person responsible for submitting this revision to the PDB. The family name(s) followed by a comma precedes the first name(s) or initial(s). Bleary, Percival R. O'Neil, F.K. Van den Bossche, G. Yang, D.-L. Simonov, Yu.A

database_PDB_rev.date
type: DatatypeProperty
sub property of: database_PDB_revItem
range: date
comment: Date the PDB revision took place. Taken from the REVDAT record.

database_PDB_rev.date_original
type: DatatypeProperty
sub property of: database_PDB_revItem
range: date
comment: Date the entry first entered the PDB database in the form yyyy-mm-dd. Taken from the PDB HEADER record. 1980-08-21

database PDB rev.mod type
type: DatatypeProperty
sub property of: database_PDB_revItem
domain: database_PDB_rev
range: DataRange
  one of: 0
  one of: 1
  one of: 2
  one of: 3
  one of: 4
  one of: 5
comment: Taken from the REVDAT record. Refer to the Protein Data Bank format description at http://www.rcsb.org/pdb/docs/format/pdbguide2.2/guide2.2_frame.html for details.

database_PDB_rev.replaced_by
type: DatatypeProperty
sub property of: database_PDB_revItem
range: string
comment: The PDB code for a subsequent PDB entry that replaced the PDB file corresponding to this data block.

database_PDB_rev.replaces
type: DatatypeProperty
sub property of: database_PDB_revItem
range: string
comment: The PDB code for a previous PDB entry that was replaced by the PDB file corresponding to this data block.

database PDB rev.status
type: DatatypeProperty
sub property of: database_PDB_revItem
domain: database_PDB_rev
range: DataRange
  one of: in preparation
  one of: prerelease
  one of: full release
  one of: obsolete
comment: The status of this revision.

database_PDB_rev.num
type: DatatypeProperty
sub property of: database_PDB_revItem
range: integer
comment: The value of attribute num in category database_PDB_rev must uniquely and sequentially identify a record in the DATABASE_PDB_REV list. Note that this item must be a number and that modification numbers are assigned in increasing numerical order.

database_PDB_rev_record
type: Class
comment: Data items in the DATABASE_PDB_REV_RECORD category record details about specific record types that were changed in a given revision of a PDB entry. These data items are assigned by the PDB database managers and should only appear in a data block if they originate from that source. Example 1 - hypothetical example. <PDBx:database_PDB_rev_recordCategory> <PDBx:database_PDB_rev_record rev_num="1" type="CONECT"> <PDBx:details> Error fix - incorrect connection between atoms 2312 and 2317</PDBx:details> </PDBx:database_PDB_rev_record> <PDBx:database_PDB_rev_record rev_num="2" type="MATRIX"> <PDBx:details>For consistency with 1995-08-04 style-guide</PDBx:details> </PDBx:database_PDB_rev_record> <PDBx:database_PDB_rev_record rev_num="3" type="ORIGX"> <PDBx:details>Based on new data from author</PDBx:details> </PDBx:database_PDB_rev_record> </PDBx:database_PDB_rev_recordCategory>
subclass of: Class
  intersection of: CategoryElement
  intersection of: Restriction
    on property: database_PDB_rev_record.details
    min cardinality: 0
  intersection of: Restriction
    on property: database_PDB_rev_record.details
    max cardinality: 1
  intersection of: Restriction
    on property: database_PDB_rev_record.rev_num
    cardinality: 1
  intersection of: Restriction
    on property: database_PDB_rev_record.type
    cardinality: 1

database_PDB_rev_recordCategory
type: InverseFunctionalProperty
comment: This property indicates that datablock has a category element database_PDB_rev_record.
sub property of: hasCategoryElement
range: database_PDB_rev_record

database_PDB_rev_recordItem
type: DatatypeProperty
comment: Abstract Datatype property for database_PDB_rev_record items.
sub property of: categoryItem
domain: database_PDB_rev_record

reference_to_database_PDB_rev_record
type: ObjectProperty
comment: cross-reference to database_PDB_rev_record
sub property of: reference to
range: database_PDB_rev_record

database_PDB_rev_record.details
type: DatatypeProperty
sub property of: database_PDB_rev_recordItem
range: string
comment: A description of special aspects of the revision of records in this PDB entry. Based on new data from author For consistency with 1995-08-04 style-guide For consistency with structural class

database_PDB_rev_record.rev_num
type: DatatypeProperty
sub property of: database_PDB_rev_recordItem
range: integer
comment: This data item is a pointer to attribute num in category database_PDB_rev in the DATABASE_PDB_REV category.

database_PDB_rev_record.type
type: DatatypeProperty
sub property of: database_PDB_rev_recordItem
range: string
comment: The types of records that were changed in this revision to a PDB entry. CRYST1 SCALE MTRIX ATOM HETATM

database_PDB_tvect
type: Class
comment: The DATABASE_PDB_TVECT category provides placeholders for the TVECT matrices and vectors used by the Protein Data Bank (PDB). These data items are included only for consistency with older PDB format files. They should appear in a data block only if the data block was created by reformatting a PDB format file.
subclass of: Class
  intersection of: CategoryElement
  intersection of: Restriction
    on property: database_PDB_tvect.details
    min cardinality: 0
  intersection of: Restriction
    on property: database_PDB_tvect.details
    max cardinality: 1
  intersection of: Restriction
    on property: database_PDB_tvect.vector1
    min cardinality: 0
  intersection of: Restriction
    on property: database_PDB_tvect.vector1
    max cardinality: 1
  intersection of: Restriction
    on property: database_PDB_tvect.vector2
    min cardinality: 0
  intersection of: Restriction
    on property: database_PDB_tvect.vector2
    max cardinality: 1
  intersection of: Restriction
    on property: database_PDB_tvect.vector3
    min cardinality: 0
  intersection of: Restriction
    on property: database_PDB_tvect.vector3
    max cardinality: 1
  intersection of: Restriction
    on property: database_PDB_tvect.id
    cardinality: 1

database_PDB_tvectCategory
type: InverseFunctionalProperty
comment: This property indicates that datablock has a category element database_PDB_tvect.
sub property of: hasCategoryElement
range: database_PDB_tvect

database_PDB_tvectItem
type: DatatypeProperty
comment: Abstract Datatype property for database_PDB_tvect items.
sub property of: categoryItem
domain: database_PDB_tvect

reference_to_database_PDB_tvect
type: ObjectProperty
comment: cross-reference to database_PDB_tvect
sub property of: reference to
range: database_PDB_tvect

database_PDB_tvect.details
type: DatatypeProperty
sub property of: database_PDB_tvectItem
range: string
comment: A description of special aspects of this TVECT.

database_PDB_tvect.vector1
type: DatatypeProperty
sub property of: database_PDB_tvectItem
range: decimal
comment: The [1] element of the PDB TVECT vector.

database_PDB_tvect.vector2
type: DatatypeProperty
sub property of: database_PDB_tvectItem
range: decimal
comment: The [2] element of the PDB TVECT vector.

database_PDB_tvect.vector3
type: DatatypeProperty
sub property of: database_PDB_tvectItem
range: decimal
comment: The [3] element of the PDB TVECT vector.

database_PDB_tvect.id
type: DatatypeProperty
sub property of: database_PDB_tvectItem
range: string
comment: The value of attribute id in category database_PDB_tvect must uniquely identify a record in the DATABASE_PDB_TVECT list. Note that this item need not be a number; it can be any unique identifier.

diffrn
type: Class
comment: Data items in the DIFFRN category record details about the diffraction data and their measurement. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:diffrnCategory> <PDBx:diffrn id="Set1"> <PDBx:ambient_environment> Mother liquor from the reservoir of the vapor diffusion experiment, mounted in room air</PDBx:ambient_environment> <PDBx:ambient_temp>293.0</PDBx:ambient_temp> <PDBx:crystal_support> 0.7 mm glass capillary, sealed with dental wax</PDBx:crystal_support> <PDBx:crystal_treatment> Equilibrated in rotating anode radiation enclosure for 18 hours prior to beginning of data collection</PDBx:crystal_treatment> </PDBx:diffrn> </PDBx:diffrnCategory> Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [(1991). Acta Cryst. C47, 2276-2277]. <PDBx:diffrnCategory> <PDBx:diffrn id="d1"> <PDBx:ambient_temp>293</PDBx:ambient_temp> <PDBx:details> \q scan width (1.0 + 0.14tan\q)\%, \q scan rate 1.2\% per min. Background counts for 5 sec on each side every scan.</PDBx:details> </PDBx:diffrn> </PDBx:diffrnCategory>
subclass of: Class
  intersection of: CategoryElement
  intersection of: Restriction
    on property: diffrn.ambient_environment
    min cardinality: 0
  intersection of: Restriction
    on property: diffrn.ambient_environment
    max cardinality: 1
  intersection of: Restriction
    on property: diffrn.ambient_pressure
    min cardinality: 0
  intersection of: Restriction
    on property: diffrn.ambient_pressure
    max cardinality: 1
  intersection of: Restriction
    on property: diffrn.ambient_pressure_esd
    min cardinality: 0
  intersection of: Restriction
    on property: diffrn.ambient_pressure_esd
    max cardinality: 1
  intersection of: Restriction
    on property: diffrn.ambient_pressure_gt
    min cardinality: 0
  intersection of: Restriction
    on property: diffrn.ambient_pressure_gt
    max cardinality: 1
  intersection of: Restriction
    on property: diffrn.ambient_pressure_lt
    min cardinality: 0
  intersection of: Restriction
    on property: diffrn.ambient_pressure_lt
    max cardinality: 1
  intersection of: Restriction
    on property: diffrn.ambient_temp
    min cardinality: 0
  intersection of: Restriction
    on property: diffrn.ambient_temp
    max cardinality: 1
  intersection of: Restriction
    on property: diffrn.ambient_temp_details
    min cardinality: 0
  intersection of: Restriction
    on property: diffrn.ambient_temp_details
    max cardinality: 1
  intersection of: Restriction
    on property: diffrn.ambient_temp_esd
    min cardinality: 0
  intersection of: Restriction
    on property: diffrn.ambient_temp_esd
    max cardinality: 1
  intersection of: Restriction
    on property: diffrn.ambient_temp_gt
    min cardinality: 0
  intersection of: Restriction
    on property: diffrn.ambient_temp_gt
    max cardinality: 1
  intersection of: Restriction
    on property: diffrn.ambient_temp_lt
    min cardinality: 0
  intersection of: Restriction
    on property: diffrn.ambient_temp_lt
    max cardinality: 1
  intersection of: Restriction
    on property: diffrn.crystal_id
    min cardinality: 1
  intersection of: Restriction
    on property: diffrn.crystal_id
    max cardinality: 1
  intersection of: Restriction
    on property: diffrn.crystal_support
    min cardinality: 0
  intersection of: Restriction
    on property: diffrn.crystal_support
    max cardinality: 1
  intersection of: Restriction
    on property: diffrn.crystal_treatment
    min cardinality: 0
  intersection of: Restriction
    on property: diffrn.crystal_treatment
    max cardinality: 1
  intersection of: Restriction
    on property: diffrn.details
    min cardinality: 0
  intersection of: Restriction
    on property: diffrn.details
    max cardinality: 1
  intersection of: Restriction
    on property: diffrn.id
    cardinality: 1

diffrnCategory
type: InverseFunctionalProperty
comment: This property indicates that datablock has a category element diffrn.
sub property of: hasCategoryElement
range: diffrn

diffrnItem
type: DatatypeProperty
comment: Abstract Datatype property for diffrn items.
sub property of: categoryItem
domain: diffrn

reference_to_diffrn
type: ObjectProperty
comment: cross-reference to diffrn
sub property of: reference to
range: diffrn

diffrn.ambient_environment
type: DatatypeProperty
sub property of: diffrnItem
range: string
comment: The gas or liquid surrounding the sample, if not air.

diffrn.ambient_pressure
type: DatatypeProperty
sub property of: diffrnItem
range: decimal
comment: The mean hydrostatic pressure in kilopascals at which the intensities were measured.

diffrn.ambient_pressure_esd
type: DatatypeProperty
sub property of: diffrnItem
range: decimal
comment: The estimated standard deviation of attribute ambient_pressure in category diffrn.

diffrn.ambient_pressure_gt
type: DatatypeProperty
sub property of: diffrnItem
range: decimal
comment: The mean hydrostatic pressure in kilopascals above which the intensities were measured. attribute ambient_pressure_gt in category diffrn and attribute ambient_pressure_lt in category diffrn allow a pressure range to be given. attribute ambient_pressure in category diffrn should always be used in preference to these two items whenever possible.

diffrn.ambient_pressure_lt
type: DatatypeProperty
sub property of: diffrnItem
range: decimal
comment: The mean hydrostatic pressure in kilopascals below which the intensities were measured. attribute ambient_pressure_gt in category diffrn and attribute ambient_pressure_lt in category diffrn allow a pressure range to be given. attribute ambient_pressure in category diffrn should always be used in preference to these two items whenever possible.

diffrn.ambient_temp
type: DatatypeProperty
sub property of: diffrnItem
range: decimal
comment: The mean temperature in kelvins at which the intensities were measured.

diffrn.ambient_temp_details
type: DatatypeProperty
sub property of: diffrnItem
range: string
comment: A description of special aspects of temperature control during data collection.

diffrn.ambient_temp_esd
type: DatatypeProperty
sub property of: diffrnItem
range: decimal
comment: The standard uncertainty (estimated standard deviation) of attribute ambient_temp in category diffrn.

diffrn.ambient_temp_gt
type: DatatypeProperty
sub property of: diffrnItem
range: decimal
comment: The mean temperature in kelvins above which the intensities were measured. _diffrn.ambient_temp_gt and _diffrn.ambient_temp_lt allow a range of temperatures to be given. attribute ambient_temp in category diffrn should always be used in preference to these two items whenever possible.

diffrn.ambient_temp_lt
type: DatatypeProperty
sub property of: diffrnItem
range: decimal
comment: The mean temperature in kelvins below which the intensities were measured. _diffrn.ambient_temp_gt and _diffrn.ambient_temp_lt allow a range of temperatures to be given. attribute ambient_temp in category diffrn should always be used in preference to these two items whenever possible.

diffrn.crystal_id
type: DatatypeProperty
sub property of: diffrnItem
range: string
comment: This data item is a pointer to attribute id in category exptl_crystal in the EXPTL_CRYSTAL category.

diffrn.crystal_support
type: DatatypeProperty
sub property of: diffrnItem
range: string
comment: The physical device used to support the crystal during data collection. glass capillary quartz capillary fiber metal loop

diffrn.crystal_treatment
type: DatatypeProperty
sub property of: diffrnItem
range: string
comment: Remarks about how the crystal was treated prior to intensity measurement. Particularly relevant when intensities were measured at low temperature. equilibrated in hutch for 24 hours flash frozen in liquid nitrogen slow cooled with direct air stream

diffrn.details
type: DatatypeProperty
sub property of: diffrnItem
range: string
comment: Special details of the diffraction measurement process. Should include information about source instability, crystal motion, degradation and so on.

diffrn.id
type: DatatypeProperty
sub property of: diffrnItem
range: string
comment: This data item uniquely identifies a set of diffraction data.

diffrn_attenuator
type: Class
comment: Data items in the DIFFRN_ATTENUATOR category record details about the diffraction attenuator scales employed. Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. <PDBx:diffrn_attenuatorCategory> <PDBx:diffrn_attenuator code="1"> <PDBx:scale>16.976</PDBx:scale> </PDBx:diffrn_attenuator> </PDBx:diffrn_attenuatorCategory>
subclass of: Class
  intersection of: CategoryElement
  intersection of: Restriction
    on property: diffrn_attenuator.material
    min cardinality: 0
  intersection of: Restriction
    on property: diffrn_attenuator.material
    max cardinality: 1
  intersection of: Restriction
    on property: diffrn_attenuator.scale
    min cardinality: 0
  intersection of: Restriction
    on property: diffrn_attenuator.scale
    max cardinality: 1
  intersection of: Restriction
    on property: diffrn_attenuator.code
    cardinality: 1

diffrn_attenuatorCategory
type: InverseFunctionalProperty
comment: This property indicates that datablock has a category element diffrn_attenuator.
sub property of: hasCategoryElement
range: diffrn_attenuator

diffrn_attenuatorItem
type: DatatypeProperty
comment: Abstract Datatype property for diffrn_attenuator items.
sub property of: categoryItem
domain: diffrn_attenuator

reference_to_diffrn_attenuator
type: ObjectProperty
comment: cross-reference to diffrn_attenuator
sub property of: reference to
range: diffrn_attenuator

diffrn_attenuator.material
type: DatatypeProperty
sub property of: diffrn_attenuatorItem
range: string
comment: Material from which the attenuator is made.

diffrn_attenuator.scale
type: DatatypeProperty
sub property of: diffrn_attenuatorItem
range: decimal
comment: The scale factor applied when an intensity measurement is reduced by an attenuator identified by attribute code. in category diffrn_attenuator The measured intensity must be multiplied by this scale to convert it to the same scale as unattenuated intensities.

diffrn_attenuator.code
type: DatatypeProperty
sub property of: diffrn_attenuatorItem
range: string
comment: A code associated with a particular attenuator setting. This code is referenced by the attribute attenuator_code in category diffrn_refln which is stored with the diffraction data. See attribute scale in category diffrn_attenuator.

diffrn_detector
type: Class
comment: Data items in the DIFFRN_DETECTOR category describe the detector used to measure the scattered radiation, including any analyser and post-sample collimation. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:diffrn_detectorCategory> <PDBx:diffrn_detector diffrn_id="d1"> <PDBx:detector>multiwire</PDBx:detector> <PDBx:type>Siemens</PDBx:type> </PDBx:diffrn_detector> </PDBx:diffrn_detectorCategory>
subclass of: Class
  intersection of: CategoryElement
  intersection of: Restriction
    on property: diffrn_detector.area_resol_mean
    min cardinality: 0
  intersection of: Restriction
    on property: diffrn_detector.area_resol_mean
    max cardinality: 1
  intersection of: Restriction
    on property: diffrn_detector.details
    min cardinality: 0
  intersection of: Restriction
    on property: diffrn_detector.details
    max cardinality: 1
  intersection of: Restriction
    on property: diffrn_detector.detector
    min cardinality: 0
  intersection of: Restriction
    on property: diffrn_detector.detector
    max cardinality: 1
  intersection of: Restriction
    on property: diffrn_detector.dtime
    min cardinality: 0
  intersection of: Restriction
    on property: diffrn_detector.dtime
    max cardinality: 1
  intersection of: Restriction
    on property: diffrn_detector.pdbx_collection_date
    min cardinality: 0
  intersection of: Restriction
    on property: diffrn_detector.pdbx_collection_date
    max cardinality: 1
  intersection of: Restriction
    on property: diffrn_detector.pdbx_collection_time_total
    min cardinality: 0
  intersection of: Restriction
    on property: diffrn_detector.pdbx_collection_time_total
    max cardinality: 1
  intersection of: Restriction
    on property: diffrn_detector.pdbx_frames_total
    min cardinality: 0
  intersection of: Restriction
    on property: diffrn_detector.pdbx_frames_total
    max cardinality: 1
  intersection of: Restriction
    on property: diffrn_detector.type
    min cardinality: 0
  intersection of: Restriction
    on property: diffrn_detector.type
    max cardinality: 1
  intersection of: Restriction
    on property: diffrn_detector.diffrn_id
    cardinality: 1

diffrn_detectorCategory
type: InverseFunctionalProperty
comment: This property indicates that datablock has a category element diffrn_detector.
sub property of: hasCategoryElement
range: diffrn_detector

diffrn_detectorItem
type: DatatypeProperty
comment: Abstract Datatype property for diffrn_detector items.
sub property of: categoryItem
domain: diffrn_detector

reference_to_diffrn_detector
type: ObjectProperty
comment: cross-reference to diffrn_detector
sub property of: reference to
range: diffrn_detector

diffrn_detector.area_resol_mean
type: DatatypeProperty
sub property of: diffrn_detectorItem
range: decimal
comment: The resolution of an area detector, in pixels/mm.

diffrn_detector.details
type: DatatypeProperty
sub property of: diffrn_detectorItem
range: string
comment: A description of special aspects of the radiation detector.

diffrn_detector.detector
type: DatatypeProperty
sub property of: diffrn_detectorItem
range: string
comment: The general class of the radiation detector. photographic film scintillation counter CCD plate BF~3~ counter

diffrn_detector.dtime
type: DatatypeProperty
sub property of: diffrn_detectorItem
range: decimal
comment: The deadtime in microseconds of the detector used to measure the diffraction intensities.

diffrn_detector.pdbx_collection_date
type: DatatypeProperty
sub property of: diffrn_detectorItem
range: string
comment: The date of data collection. 1996-12-25

diffrn_detector.pdbx_collection_time_total
type: DatatypeProperty
sub property of: diffrn_detectorItem
range: decimal
comment: The total number of seconds required to measure this data set. 120.0

diffrn_detector.pdbx_frames_total
type: DatatypeProperty
sub property of: diffrn_detectorItem
range: integer
comment: The total number of data frames collected for this data set. 20 100

diffrn_detector.type
type: DatatypeProperty
sub property of: diffrn_detectorItem
range: string
comment: The make, model or name of the detector device used.

diffrn_detector.diffrn_id
type: DatatypeProperty
sub property of: diffrn_detectorItem
range: string
comment: This data item is a pointer to attribute id in category diffrn in the DIFFRN category.

diffrn_measurement
type: Class
comment: Data items in the DIFFRN_MEASUREMENT category record details about the device used to orient and/or position the crystal during data measurement and the manner in which the diffraction data were measured. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:diffrn_measurementCategory> <PDBx:diffrn_measurement diffrn_id="d1"> <PDBx:details> 440 frames, 0.20 degrees, 150 sec, detector distance 12 cm, detector angle 22.5 degrees</PDBx:details> <PDBx:device>3-circle camera</PDBx:device> <PDBx:device_details>none</PDBx:device_details> <PDBx:device_type>Supper model x</PDBx:device_type> <PDBx:method>omega scan</PDBx:method> </PDBx:diffrn_measurement> </PDBx:diffrn_measurementCategory> Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. <PDBx:diffrn_measurementCategory> <PDBx:diffrn_measurement diffrn_id="s1"> <PDBx:device_type>Philips PW1100/20 diffractometer</PDBx:device_type> <PDBx:method>\q/2\q</PDBx:method> </PDBx:diffrn_measurement> </PDBx:diffrn_measurementCategory>
subclass of: Class
  intersection of: CategoryElement
  intersection of: Restriction
    on property: diffrn_measurement.details
    min cardinality: 0
  intersection of: Restriction
    on property: diffrn_measurement.details
    max cardinality: 1
  intersection of: Restriction
    on property: diffrn_measurement.device
    min cardinality: 0
  intersection of: Restriction
    on property: diffrn_measurement.device
    max cardinality: 1
  intersection of: Restriction
    on property: diffrn_measurement.device_details
    min cardinality: 0
  intersection of: Restriction
    on property: diffrn_measurement.device_details
    max cardinality: 1
  intersection of: Restriction
    on property: diffrn_measurement.device_type
    min cardinality: 0
  intersection of: Restriction
    on property: diffrn_measurement.device_type
    max cardinality: 1
  intersection of: Restriction
    on property: diffrn_measurement.method
    min cardinality: 0
  intersection of: Restriction
    on property: diffrn_measurement.method
    max cardinality: 1
  intersection of: Restriction
    on property: diffrn_measurement.specimen_support
    min cardinality: 0
  intersection of: Restriction
    on property: diffrn_measurement.specimen_support
    max cardinality: 1
  intersection of: Restriction
    on property: diffrn_measurement.diffrn_id
    cardinality: 1

diffrn_measurementCategory
type: InverseFunctionalProperty
comment: This property indicates that datablock has a category element diffrn_measurement.
sub property of: hasCategoryElement
range: diffrn_measurement

diffrn_measurementItem
type: DatatypeProperty
comment: Abstract Datatype property for diffrn_measurement items.
sub property of: categoryItem
domain: diffrn_measurement

reference_to_diffrn_measurement
type: ObjectProperty
comment: cross-reference to diffrn_measurement
sub property of: reference to
range: diffrn_measurement

diffrn_measurement.details
type: DatatypeProperty
sub property of: diffrn_measurementItem
range: string
comment: A description of special aspects of the intensity measurement. 440 frames, 0.20 degrees, 150 sec, detector distance 12 cm, detector angle 22.5 degrees

diffrn_measurement.device
type: DatatypeProperty
sub property of: diffrn_measurementItem
range: string
comment: The general class of goniometer or device used to support and orient the specimen. 3-circle camera 4-circle camera kappa-geometry camera oscillation camera precession camera

diffrn_measurement.device_details
type: DatatypeProperty
sub property of: diffrn_measurementItem
range: string
comment: A description of special aspects of the device used to measure the diffraction intensities. commercial goniometer modified locally to allow for 90\% \t arc

diffrn_measurement.device_type
type: DatatypeProperty
sub property of: diffrn_measurementItem
range: string
comment: The make, model or name of the measurement device (goniometer) used. Supper model q Huber model r Enraf-Nonius model s homemade

diffrn_measurement.method
type: DatatypeProperty
sub property of: diffrn_measurementItem
range: string
comment: Method used to measure intensities. profile data from theta/2theta scans

diffrn_measurement.specimen_support
type: DatatypeProperty
sub property of: diffrn_measurementItem
range: string
comment: The physical device used to support the crystal during data collection. glass capillary quartz capillary fiber metal loop

diffrn_measurement.diffrn_id
type: DatatypeProperty
sub property of: diffrn_measurementItem
range: string
comment: This data item is a pointer to attribute id in category diffrn in the DIFFRN category.

diffrn_orient_matrix
type: Class
comment: Data items in the DIFFRN_ORIENT_MATRIX category record details about the orientation matrix used in the measurement of the diffraction data. Example 1 - based on CAD-4 diffractometer data obtained for Yb(S-C5H4N)2(THF)4. <PDBx:diffrn_orient_matrixCategory> <PDBx:diffrn_orient_matrix diffrn_id="set1"> <PDBx:UB11>-0.071479</PDBx:UB11> <PDBx:UB12>0.020208</PDBx:UB12> <PDBx:UB13>0.039076</PDBx:UB13> <PDBx:UB21>0.035372</PDBx:UB21> <PDBx:UB22>0.056209</PDBx:UB22> <PDBx:UB23>0.078324</PDBx:UB23> <PDBx:UB31>-0.007470</PDBx:UB31> <PDBx:UB32>0.067854</PDBx:UB32> <PDBx:UB33>-0.017832</PDBx:UB33> <PDBx:type> reciprocal axis matrix, multiplies hkl vector to generate diffractometer xyz vector and diffractometer angles</PDBx:type> </PDBx:diffrn_orient_matrix> </PDBx:diffrn_orient_matrixCategory>
subclass of: Class
  intersection of: CategoryElement
  intersection of: Restriction
    on property: diffrn_orient_matrix.UB11
    min cardinality: 0
  intersection of: Restriction
    on property: diffrn_orient_matrix.UB11
    max cardinality: 1
  intersection of: Restriction
    on property: diffrn_orient_matrix.UB12
    min cardinality: 0
  intersection of: Restriction
    on property: diffrn_orient_matrix.UB12
    max cardinality: 1
  intersection of: Restriction
    on property: diffrn_orient_matrix.UB13
    min cardinality: 0
  intersection of: Restriction
    on property: diffrn_orient_matrix.UB13
    max cardinality: 1
  intersection of: Restriction
    on property: diffrn_orient_matrix.UB21
    min cardinality: 0
  intersection of: Restriction
    on property: diffrn_orient_matrix.UB21
    max cardinality: 1
  intersection of: Restriction
    on property: diffrn_orient_matrix.UB22
    min cardinality: 0
  intersection of: Restriction
    on property: diffrn_orient_matrix.UB22
    max cardinality: 1
  intersection of: Restriction
    on property: diffrn_orient_matrix.UB23
    min cardinality: 0
  intersection of: Restriction
    on property: diffrn_orient_matrix.UB23
    max cardinality: 1
  intersection of: Restriction
    on property: diffrn_orient_matrix.UB31
    min cardinality: 0
  intersection of: Restriction
    on property: diffrn_orient_matrix.UB31
    max cardinality: 1
  intersection of: Restriction
    on property: diffrn_orient_matrix.UB32
    min cardinality: 0
  intersection of: Restriction
    on property: diffrn_orient_matrix.UB32
    max cardinality: 1
  intersection of: Restriction
    on property: diffrn_orient_matrix.UB33
    min cardinality: 0
  intersection of: Restriction
    on property: diffrn_orient_matrix.UB33
    max cardinality: 1
  intersection of: Restriction
    on property: diffrn_orient_matrix.type
    min cardinality: 0
  intersection of: Restriction
    on property: diffrn_orient_matrix.type
    max cardinality: 1
  intersection of: Restriction
    on property: diffrn_orient_matrix.diffrn_id
    cardinality: 1

diffrn_orient_matrixCategory
type: InverseFunctionalProperty
comment: This property indicates that datablock has a category element diffrn_orient_matrix.
sub property of: hasCategoryElement
range: diffrn_orient_matrix

diffrn_orient_matrixItem
type: DatatypeProperty
comment: Abstract Datatype property for diffrn_orient_matrix items.
sub property of: categoryItem
domain: diffrn_orient_matrix

reference_to_diffrn_orient_matrix
type: ObjectProperty
comment: cross-reference to diffrn_orient_matrix
sub property of: reference to
range: diffrn_orient_matrix

diffrn_orient_matrix.UB11
type: DatatypeProperty
sub property of: diffrn_orient_matrixItem
range: decimal
comment: The [1][1] element of the 3x3 matrix that defines the dimensions of the reciprocal cell and its orientation with respect to the local diffractometer axes. See also attribute type in category diffrn_orient_matrix.

diffrn_orient_matrix.UB12
type: DatatypeProperty
sub property of: diffrn_orient_matrixItem
range: decimal
comment: The [1][2] element of the 3x3 matrix that defines the dimensions of the reciprocal cell and its orientation with respect to the local diffractometer axes. See also attribute type in category diffrn_orient_matrix.

diffrn_orient_matrix.UB13
type: DatatypeProperty
sub property of: diffrn_orient_matrixItem
range: decimal
comment: The [1][3] element of the 3x3 matrix that defines the dimensions of the reciprocal cell and its orientation with respect to the local diffractometer axes. See also attribute type in category diffrn_orient_matrix.

diffrn_orient_matrix.UB21
type: DatatypeProperty
sub property of: diffrn_orient_matrixItem
range: decimal
comment: The [2][1] element of the 3x3 matrix that defines the dimensions of the reciprocal cell and its orientation with respect to the local diffractometer axes. See also attribute type in category diffrn_orient_matrix.

diffrn_orient_matrix.UB22
type: DatatypeProperty
sub property of: diffrn_orient_matrixItem
range: decimal
comment: The [2][2] element of the 3x3 matrix that defines the dimensions of the reciprocal cell and its orientation with respect to the local diffractometer axes. See also attribute type in category diffrn_orient_matrix.

diffrn_orient_matrix.UB23
type: DatatypeProperty
sub property of: diffrn_orient_matrixItem
range: decimal
comment: The [2][3] element of the 3x3 matrix that defines the dimensions of the reciprocal cell and its orientation with respect to the local diffractometer axes. See also attribute type in category diffrn_orient_matrix.

diffrn_orient_matrix.UB31
type: DatatypeProperty
sub property of: diffrn_orient_matrixItem
range: decimal
comment: The [3][1] element of the 3x3 matrix that defines the dimensions of the reciprocal cell and its orientation with respect to the local diffractometer axes. See also attribute type in category diffrn_orient_matrix.

diffrn_orient_matrix.UB32
type: DatatypeProperty
sub property of: diffrn_orient_matrixItem
range: decimal
comment: The [3][2] element of the 3x3 matrix that defines the dimensions of the reciprocal cell and its orientation with respect to the local diffractometer axes. See also attribute type in category diffrn_orient_matrix.

diffrn_orient_matrix.UB33
type: DatatypeProperty
sub property of: diffrn_orient_matrixItem
range: decimal
comment: The [3][3] element of the 3x3 matrix that defines the dimensions of the reciprocal cell and its orientation with respect to the local diffractometer axes. See also attribute type in category diffrn_orient_matrix.

diffrn_orient_matrix.type
type: DatatypeProperty
sub property of: diffrn_orient_matrixItem
range: string
comment: A description of the orientation matrix type and how it should be applied to define the orientation of the crystal precisely with respect to the diffractometer axes.

diffrn_orient_matrix.diffrn_id
type: DatatypeProperty
sub property of: diffrn_orient_matrixItem
range: string
comment: This data item is a pointer to attribute id in category diffrn in the DIFFRN category.

diffrn_orient_refln
type: Class
comment: Data items in the DIFFRN_ORIENT_REFLN category record details about the reflections that define the orientation matrix used in the measurement of the diffraction intensities. Example 1 - based on CAD-4 diffractometer data obtained for Yb(S-C5H4N)2(THF)4. <PDBx:diffrn_orient_reflnCategory> <PDBx:diffrn_orient_refln diffrn_id="myset1" index_h="2" index_k="0" index_l="2"> <PDBx:angle_chi>-28.45</PDBx:angle_chi> <PDBx:angle_kappa>-11.32</PDBx:angle_kappa> <PDBx:angle_omega>5.33</PDBx:angle_omega> <PDBx:angle_phi>101.78</PDBx:angle_phi> <PDBx:angle_psi>0.00</PDBx:angle_psi> <PDBx:angle_theta>10.66</PDBx:angle_theta> </PDBx:diffrn_orient_refln> </PDBx:diffrn_orient_reflnCategory>
subclass of: Class
  intersection of: CategoryElement
  intersection of: Restriction
    on property: diffrn_orient_refln.angle_chi
    min cardinality: 0
  intersection of: Restriction
    on property: diffrn_orient_refln.angle_chi
    max cardinality: 1
  intersection of: Restriction
    on property: diffrn_orient_refln.angle_kappa
    min cardinality: 0
  intersection of: Restriction
    on property: diffrn_orient_refln.angle_kappa
    max cardinality: 1
  intersection of: Restriction
    on property: diffrn_orient_refln.angle_omega
    min cardinality: 0
  intersection of: Restriction
    on property: diffrn_orient_refln.angle_omega
    max cardinality: 1
  intersection of: Restriction
    on property: diffrn_orient_refln.angle_phi
    min cardinality: 0
  intersection of: Restriction
    on property: diffrn_orient_refln.angle_phi
    max cardinality: 1
  intersection of: Restriction
    on property: diffrn_orient_refln.angle_psi
    min cardinality: 0
  intersection of: Restriction
    on property: diffrn_orient_refln.angle_psi
    max cardinality: 1
  intersection of: Restriction
    on property: diffrn_orient_refln.angle_theta
    min cardinality: 0
  intersection of: Restriction
    on property: diffrn_orient_refln.angle_theta
    max cardinality: 1
  intersection of: Restriction
    on property: diffrn_orient_refln.diffrn_id
    cardinality: 1
  intersection of: Restriction
    on property: diffrn_orient_refln.index_h
    cardinality: 1
  intersection of: Restriction
    on property: diffrn_orient_refln.index_k
    cardinality: 1
  intersection of: Restriction
    on property: diffrn_orient_refln.index_l
    cardinality: 1

diffrn_orient_reflnCategory
type: InverseFunctionalProperty
comment: This property indicates that datablock has a category element diffrn_orient_refln.
sub property of: hasCategoryElement
range: diffrn_orient_refln

diffrn_orient_reflnItem
type: DatatypeProperty
comment: Abstract Datatype property for diffrn_orient_refln items.
sub property of: categoryItem
domain: diffrn_orient_refln

reference_to_diffrn_orient_refln
type: ObjectProperty
comment: cross-reference to diffrn_orient_refln
sub property of: reference to
range: diffrn_orient_refln

diffrn_orient_refln.angle_chi
type: DatatypeProperty
sub property of: diffrn_orient_reflnItem
range: decimal
comment: Diffractometer angle chi of a reflection used to define the orientation matrix in degrees. See attribute UB[][] in category diffrn_orient_matrix and the Miller indices in the DIFFRN_ORIENT_REFLN category.

diffrn_orient_refln.angle_kappa
type: DatatypeProperty
sub property of: diffrn_orient_reflnItem
range: decimal
comment: Diffractometer angle kappa of a reflection used to define the orientation matrix in degrees. See attribute UB[][] in category diffrn_orient_matrix and the Miller indices in the DIFFRN_ORIENT_REFLN category.

diffrn_orient_refln.angle_omega
type: DatatypeProperty
sub property of: diffrn_orient_reflnItem
range: decimal
comment: Diffractometer angle omega of a reflection used to define the orientation matrix in degrees. See attribute UB[][] in category diffrn_orient_matrix and the Miller indices in the DIFFRN_ORIENT_REFLN category.

diffrn_orient_refln.angle_phi
type: DatatypeProperty
sub property of: diffrn_orient_reflnItem
range: decimal
comment: Diffractometer angle phi of a reflection used to define the orientation matrix in degrees. See attribute UB[][] in category diffrn_orient_matrix and the Miller indices in the DIFFRN_ORIENT_REFLN category.

diffrn_orient_refln.angle_psi
type: DatatypeProperty
sub property of: diffrn_orient_reflnItem
range: decimal
comment: Diffractometer angle psi of a reflection used to define the orientation matrix in degrees. See attribute UB[][] in category diffrn_orient_matrix and the Miller indices in the DIFFRN_ORIENT_REFLN category.

diffrn_orient_refln.angle_theta
type: DatatypeProperty
sub property of: diffrn_orient_reflnItem
range: decimal
comment: Diffractometer angle theta of a reflection used to define the orientation matrix in degrees. See attribute UB[][] in category diffrn_orient_matrix and the Miller indices in the DIFFRN_ORIENT_REFLN category.

diffrn_orient_refln.diffrn_id
type: DatatypeProperty
sub property of: diffrn_orient_reflnItem
range: string
comment: This data item is a pointer to attribute id in category diffrn in the DIFFRN category.

diffrn_orient_refln.index_h
type: DatatypeProperty
sub property of: diffrn_orient_reflnItem
range: integer
comment: Miller index h of a reflection used to define the orientation matrix.

diffrn_orient_refln.index_k
type: DatatypeProperty
sub property of: diffrn_orient_reflnItem
range: integer
comment: Miller index k of a reflection used to define the orientation matrix.

diffrn_orient_refln.index_l
type: DatatypeProperty
sub property of: diffrn_orient_reflnItem
range: integer
comment: Miller index l of a reflection used to define the orientation matrix.

diffrn_radiation
type: Class
comment: Data items in the DIFFRN_RADIATION category describe the radiation used in measuring the diffraction intensities, its collimation and monochromatization before the sample. Post-sample treatment of the beam is described by data items in the DIFFRN_DETECTOR category. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:diffrn_radiationCategory> <PDBx:diffrn_radiation diffrn_id="set1"> <PDBx:collimation>0.3 mm double pinhole</PDBx:collimation> <PDBx:monochromator>graphite</PDBx:monochromator> <PDBx:type>Cu K\a</PDBx:type> <PDBx:wavelength_id>1</PDBx:wavelength_id> </PDBx:diffrn_radiation> </PDBx:diffrn_radiationCategory> Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. <PDBx:diffrn_radiationCategory> <PDBx:diffrn_radiation diffrn_id="set1"> <PDBx:monochromator>graphite</PDBx:monochromator> <PDBx:type>Cu K\a</PDBx:type> <PDBx:wavelength_id>1</PDBx:wavelength_id> </PDBx:diffrn_radiation> </PDBx:diffrn_radiationCategory>
subclass of: Class
  intersection of: CategoryElement
  intersection of: Restriction
    on property: diffrn_radiation.collimation
    min cardinality: 0
  intersection of: Restriction
    on property: diffrn_radiation.collimation
    max cardinality: 1
  intersection of: Restriction
    on property: diffrn_radiation.filter_edge
    min cardinality: 0
  intersection of: Restriction
    on property: diffrn_radiation.filter_edge
    max cardinality: 1
  intersection of: Restriction
    on property: diffrn_radiation.inhomogeneity
    min cardinality: 0
  intersection of: Restriction
    on property: diffrn_radiation.inhomogeneity
    max cardinality: 1
  intersection of: Restriction
    on property: diffrn_radiation.monochromator
    min cardinality: 0
  intersection of: Restriction
    on property: diffrn_radiation.monochromator
    max cardinality: 1
  intersection of: Restriction
    on property: diffrn_radiation.pdbx_analyzer
    min cardinality: 0
  intersection of: Restriction
    on property: diffrn_radiation.pdbx_analyzer
    max cardinality: 1
  intersection of: Restriction
    on property: diffrn_radiation.pdbx_diffrn_protocol
    min cardinality: 0
  intersection of: Restriction
    on property: diffrn_radiation.pdbx_diffrn_protocol
    max cardinality: 1
  intersection of: Restriction
    on property: diffrn radiation.pdbx monochromatic or laue m l
    min cardinality: 0
  intersection of: Restriction
    on property: diffrn radiation.pdbx monochromatic or laue m l
    max cardinality: 1
  intersection of: Restriction
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    min cardinality: 0
  intersection of: Restriction
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    max cardinality: 1
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    on property: diffrn_radiation.pdbx_wavelength_list
    min cardinality: 0
  intersection of: Restriction
    on property: diffrn_radiation.pdbx_wavelength_list
    max cardinality: 1
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    min cardinality: 0
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    on property: diffrn_radiation.polarisn_norm
    max cardinality: 1
  intersection of: Restriction
    on property: diffrn_radiation.polarisn_ratio
    min cardinality: 0
  intersection of: Restriction
    on property: diffrn_radiation.polarisn_ratio
    max cardinality: 1
  intersection of: Restriction
    on property: diffrn radiation.probe
    min cardinality: 0
  intersection of: Restriction
    on property: diffrn radiation.probe
    max cardinality: 1
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    on property: diffrn_radiation.type
    min cardinality: 0
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    on property: diffrn_radiation.type
    max cardinality: 1
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    min cardinality: 1
  intersection of: Restriction
    on property: diffrn_radiation.wavelength_id
    max cardinality: 1
  intersection of: Restriction
    on property: diffrn radiation.xray symbol
    min cardinality: 0
  intersection of: Restriction
    on property: diffrn radiation.xray symbol
    max cardinality: 1
  intersection of: Restriction
    on property: diffrn_radiation.diffrn_id
    cardinality: 1

diffrn_radiationCategory
type: InverseFunctionalProperty
comment: This property indicates that datablock has a category element diffrn_radiation.
sub property of: hasCategoryElement
range: diffrn_radiation

diffrn_radiationItem
type: DatatypeProperty
comment: Abstract Datatype property for diffrn_radiation items.
sub property of: categoryItem
domain: diffrn_radiation

reference_to_diffrn_radiation
type: ObjectProperty
comment: cross-reference to diffrn_radiation
sub property of: reference to
range: diffrn_radiation

diffrn_radiation.collimation
type: DatatypeProperty
sub property of: diffrn_radiationItem
range: string
comment: The collimation or focusing applied to the radiation. 0.3 mm double-pinhole 0.5 mm focusing mirrors

diffrn_radiation.filter_edge
type: DatatypeProperty
sub property of: diffrn_radiationItem
range: decimal
comment: Absorption edge in angstroms of the radiation filter used.

diffrn_radiation.inhomogeneity
type: DatatypeProperty
sub property of: diffrn_radiationItem
range: decimal
comment: Half-width in millimetres of the incident beam in the direction perpendicular to the diffraction plane.

diffrn_radiation.monochromator
type: DatatypeProperty
sub property of: diffrn_radiationItem
range: string
comment: The method used to obtain monochromatic radiation. If a mono- chromator crystal is used, the material and the indices of the Bragg reflection are specified. Zr filter Ge 220 none equatorial mounted graphite

diffrn_radiation.pdbx_analyzer
type: DatatypeProperty
sub property of: diffrn_radiationItem
range: string
comment: Indicates the method used to obtain monochromatic radiation. attribute monochromator in category diffrn_radiation describes the primary beam monochromator (pre-specimen monochromation). attribute pdbx_analyzer in category diffrn_radiation specifies the post-diffraction analyser (post-specimen) monochromation. Note that monochromators may have either 'parallel' or 'antiparallel' orientation. It is assumed that the geometry is parallel unless specified otherwise. In a parallel geometry, the position of the monochromator allows the incident beam and the final post-specimen and post-monochromator beam to be as close to parallel as possible. In a parallel geometry, the diffracting planes in the specimen and monochromator will be parallel when 2*theta(monochromator) is equal to 2*theta (specimen). For further discussion see R. Jenkins and R. Snyder, Introduction to X-ray Powder Diffraction, Wiley (1996), pp. 164-5. GE(111) Zr filter Ge 220 none equatorial mounted graphite (0001) Si (111), antiparallel

diffrn_radiation.pdbx_diffrn_protocol
type: DatatypeProperty
sub property of: diffrn_radiationItem
range: string
comment: SINGLE WAVELENGTH, LAUE, or MAD. SINGLE WAVELENGTH MONOCHROMATIC LAUE MAD OTHER

diffrn radiation.pdbx monochromatic or laue m l
type: DatatypeProperty
sub property of: diffrn_radiationItem
domain: diffrn_radiation
range: DataRange
  one of: M
  one of: L
comment: Monochromatic or Laue. M L

diffrn_radiation.pdbx_wavelength
type: DatatypeProperty
sub property of: diffrn_radiationItem
range: string
comment: Wavelength of radiation.

diffrn_radiation.pdbx_wavelength_list
type: DatatypeProperty
sub property of: diffrn_radiationItem
range: string
comment: Comma separated list of wavelengths or wavelength range.

diffrn_radiation.polarisn_norm
type: DatatypeProperty
sub property of: diffrn_radiationItem
range: decimal
comment: The angle in degrees, as viewed from the specimen, between the perpendicular component of the polarization and the diffraction plane. See attribute polarisn_ratio in category diffrn_radiation.

diffrn_radiation.polarisn_ratio
type: DatatypeProperty
sub property of: diffrn_radiationItem
range: decimal
comment: Polarization ratio of the diffraction beam incident on the crystal. This is the ratio of the perpendicularly polarized to the parallel-polarized component of the radiation. The perpendicular component forms an angle of attribute polarisn_norm in category diffrn_radiation to the normal to the diffraction plane of the sample (i.e. the plane containing the incident and reflected beams).

diffrn radiation.probe
type: DatatypeProperty
sub property of: diffrn_radiationItem
domain: diffrn_radiation
range: DataRange
  one of: x-ray
  one of: neutron
  one of: electron
  one of: gamma
comment: The nature of the radiation used (i.e. the name of the subatomic particle or the region of the electromagnetic spectrum). It is strongly recommended that this information is given, so that the probe radiation can be simply determined.

diffrn_radiation.type
type: DatatypeProperty
sub property of: diffrn_radiationItem
range: string
comment: The nature of the radiation. This is typically a description of the X-ray wavelength in Siegbahn notation. CuK\a Cu K\a~1~ Cu K-L~2,3~ white-beam

diffrn_radiation.wavelength_id
type: DatatypeProperty
sub property of: diffrn_radiationItem
range: string
comment: This data item is a pointer to attribute id in category diffrn_radiation_wavelength in the DIFFRN_RADIATION_WAVELENGTH category.

diffrn radiation.xray symbol
type: DatatypeProperty
sub property of: diffrn_radiationItem
domain: diffrn_radiation
range: DataRange
  one of: K-L~3~
  one of: K-L~2~
  one of: K-M~3~
  one of: K-L~2,3~
comment: The IUPAC symbol for the X-ray wavelength for the probe radiation.

diffrn_radiation.diffrn_id
type: DatatypeProperty
sub property of: diffrn_radiationItem
range: string
comment: This data item is a pointer to attribute id in category diffrn in the DIFFRN category.

diffrn_radiation_wavelength
type: Class
comment: Data items in the DIFFRN_RADIATION_WAVELENGTH category describe the wavelength of the radiation used to measure the diffraction intensities. Items may be looped to identify and assign weights to distinct components of a polychromatic beam. Example 1 - based on PDB entry 5HVP and laboratory records for the structure corresponding to PDB entry 5HVP. <PDBx:diffrn_radiation_wavelengthCategory> <PDBx:diffrn_radiation_wavelength id="1"> <PDBx:wavelength>1.54</PDBx:wavelength> <PDBx:wt>1.0</PDBx:wt> </PDBx:diffrn_radiation_wavelength> </PDBx:diffrn_radiation_wavelengthCategory>
subclass of: Class
  intersection of: CategoryElement
  intersection of: Restriction
    on property: diffrn_radiation_wavelength.wavelength
    min cardinality: 1
  intersection of: Restriction
    on property: diffrn_radiation_wavelength.wavelength
    max cardinality: 1
  intersection of: Restriction
    on property: diffrn_radiation_wavelength.wt
    min cardinality: 0
  intersection of: Restriction
    on property: diffrn_radiation_wavelength.wt
    max cardinality: 1
  intersection of: Restriction
    on property: diffrn_radiation_wavelength.id
    cardinality: 1

diffrn_radiation_wavelengthCategory
type: InverseFunctionalProperty
comment: This property indicates that datablock has a category element diffrn_radiation_wavelength.
sub property of: hasCategoryElement
range: diffrn_radiation_wavelength

diffrn_radiation_wavelengthItem
type: DatatypeProperty
comment: Abstract Datatype property for diffrn_radiation_wavelength items.
sub property of: categoryItem
domain: diffrn_radiation_wavelength

reference_to_diffrn_radiation_wavelength
type: ObjectProperty
comment: cross-reference to diffrn_radiation_wavelength
sub property of: reference to
range: diffrn_radiation_wavelength

diffrn_radiation_wavelength.wavelength
type: DatatypeProperty
sub property of: diffrn_radiation_wavelengthItem
range: decimal
comment: The radiation wavelength in angstroms.

diffrn_radiation_wavelength.wt
type: DatatypeProperty
sub property of: diffrn_radiation_wavelengthItem
range: decimal
comment: The relative weight of a wavelength identified by the code attribute id in category diffrn_radiation_wavelength in the list of wavelengths.

diffrn_radiation_wavelength.id
type: DatatypeProperty
sub property of: diffrn_radiation_wavelengthItem
range: string
comment: The code identifying each value of attribute wavelength. in category diffrn_radiation_wavelength Items in the DIFFRN_RADIATION_WAVELENGTH category are looped when multiple wavelengths are used. This code is used to link with the DIFFRN_REFLN category. The attribute wavelength_id in category diffrn_refln codes must match one of the codes defined in this category. x1 x2 neut

diffrn_refln
type: Class
comment: Data items in the DIFFRN_REFLN category record details about the intensities in the diffraction data set identified by attribute diffrn_id. in category diffrn_refln The DIFFRN_REFLN data items refer to individual intensity measurements and must be included in looped lists. The DIFFRN_REFLNS data items specify the parameters that apply to all intensity measurements in the particular diffraction data set identified by attribute diffrn_id in category diffrn_reflns. Example 1 - based on CAD-4 diffractometer data obtained for Yb(S-C5H4N)2(THF)4 for data set 'set1' reflection 1102. <PDBx:diffrn_reflnCategory> <PDBx:diffrn_refln diffrn_id="set1" id="1102"> <PDBx:angle_chi>32.21</PDBx:angle_chi> <PDBx:angle_kappa>20.12</PDBx:angle_kappa> <PDBx:angle_omega>11.54</PDBx:angle_omega> <PDBx:angle_phi>176.02</PDBx:angle_phi> <PDBx:angle_psi>0.00</PDBx:angle_psi> <PDBx:angle_theta>23.08</PDBx:angle_theta> <PDBx:attenuator_code>Ni.005</PDBx:attenuator_code> <PDBx:counts_bg_1>22</PDBx:counts_bg_1> <PDBx:counts_bg_2>25</PDBx:counts_bg_2> <PDBx:counts_net>3450</PDBx:counts_net> <PDBx:counts_peak>321</PDBx:counts_peak> <PDBx:counts_total>3499</PDBx:counts_total> <PDBx:detect_slit_horiz>0.04</PDBx:detect_slit_horiz> <PDBx:detect_slit_vert>0.02</PDBx:detect_slit_vert> <PDBx:elapsed_time>1.00</PDBx:elapsed_time> <PDBx:index_h>4</PDBx:index_h> <PDBx:index_k>0</PDBx:index_k> <PDBx:index_l>2</PDBx:index_l> <PDBx:intensity_net>202.56</PDBx:intensity_net> <PDBx:intensity_sigma>2.18</PDBx:intensity_sigma> <PDBx:scale_group_code>A24</PDBx:scale_group_code> <PDBx:scan_mode>om</PDBx:scan_mode> <PDBx:scan_mode_backgd>mo</PDBx:scan_mode_backgd> <PDBx:scan_rate>1.2</PDBx:scan_rate> <PDBx:scan_time_backgd>900.00</PDBx:scan_time_backgd> <PDBx:scan_width>1.0</PDBx:scan_width> <PDBx:sint_over_lambda>0.25426</PDBx:sint_over_lambda> <PDBx:standard_code>1</PDBx:standard_code> <PDBx:wavelength>1.54184</PDBx:wavelength> <PDBx:wavelength_id>Cu1fixed</PDBx:wavelength_id> </PDBx:diffrn_refln> </PDBx:diffrn_refln…
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    on property: diffrn refln.angle chi
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  intersection of: Restriction
    on property: diffrn refln.sint over lambda
    min cardinality: 0
  intersection of: Restriction
    on property: diffrn refln.sint over lambda
    max cardinality: 1
  intersection of: Restriction
    on property: diffrn refln.standard code
    min cardinality: 1
  intersection of: Restriction
    on property: diffrn refln.standard code
    max cardinality: 1
  intersection of: Restriction
    on property: diffrn refln.wavelength
    min cardinality: 0
  intersection of: Restriction
    on property: diffrn refln.wavelength
    max cardinality: 1
  intersection of: Restriction
    on property: diffrn refln.wavelength id
    min cardinality: 1
  intersection of: Restriction
    on property: diffrn refln.wavelength id
    max cardinality: 1
  intersection of: Restriction
    on property: diffrn refln.diffrn id
    cardinality: 1
  intersection of: Restriction
    on property: diffrn refln.id
    cardinality: 1

diffrn_reflnCategory
type: InverseFunctionalProperty
comment: This property indicates that datablock has a category element diffrn_refln.
sub property of: hasCategoryElement
range: diffrn_refln

diffrn_reflnItem
type: DatatypeProperty
comment: Abstract Datatype property for diffrn_refln items.
sub property of: categoryItem
domain: diffrn_refln

reference_to_diffrn_refln
type: ObjectProperty
comment: cross-reference to diffrn_refln
sub property of: reference to
range: diffrn_refln

Restriction
on property: diffrn standardsCategory
min cardinality: 0

Restriction
on property: em 2d crystal entityCategory
min cardinality: 0

Restriction
on property: em 2d crystal growCategory
min cardinality: 0

Restriction
on property: em 2d projection selectionCategory
min cardinality: 0

Restriction
on property: em 3d fittingCategory
min cardinality: 0

Restriction
on property: em 3d fitting listCategory
min cardinality: 0

Restriction
on property: em 3d reconstructionCategory
min cardinality: 0

Restriction
on property: em assemblyCategory
min cardinality: 0

Restriction
on property: em bufferCategory
min cardinality: 0

Restriction
on property: em buffer componentsCategory
min cardinality: 0

Restriction
on property: em detectorCategory
min cardinality: 0

Restriction
on property: em electron diffractionCategory
min cardinality: 0

Restriction
on property: em electron diffraction patternCategory
min cardinality: 0

Restriction
on property: em electron diffraction phaseCategory
min cardinality: 0

Restriction
on property: em entity assemblyCategory
min cardinality: 0

Restriction
on property: em entity assembly listCategory
min cardinality: 0

Restriction
on property: em euler angle distributionCategory
min cardinality: 0

Restriction
on property: em experimentCategory
min cardinality: 0

Restriction
on property: em helical entityCategory
min cardinality: 0

Restriction
on property: em icos virus shellsCategory
min cardinality: 0

Restriction
on property: em image scansCategory
min cardinality: 0

Restriction
on property: em imagingCategory
min cardinality: 0

Restriction
on property: em sample preparationCategory
min cardinality: 0

Restriction
on property: em sample supportCategory
min cardinality: 0

Restriction
on property: em single particle entityCategory
min cardinality: 0

Restriction
on property: em virus entityCategory
min cardinality: 0

Restriction
on property: em vitrificationCategory
min cardinality: 0

Restriction
on property: entityCategory
min cardinality: 0

Restriction
on property: entity keywordsCategory
min cardinality: 0

Restriction
on property: entity linkCategory
min cardinality: 0

Restriction
on property: entity name comCategory
min cardinality: 0

Restriction
on property: entity name sysCategory
min cardinality: 0

Restriction
on property: entity polyCategory
min cardinality: 0

Restriction
on property: entity poly seqCategory
min cardinality: 0

Restriction
on property: entity src genCategory
min cardinality: 0

Restriction
on property: entity src natCategory
min cardinality: 0

Restriction
on property: entryCategory
min cardinality: 0

Restriction
on property: entry linkCategory
min cardinality: 0

Restriction
on property: exptlCategory
min cardinality: 0

Restriction
on property: exptl crystalCategory
min cardinality: 0

Restriction
on property: exptl crystal faceCategory
min cardinality: 0

Restriction
on property: exptl crystal growCategory
min cardinality: 0

Restriction
on property: exptl crystal grow compCategory
min cardinality: 0

Restriction
on property: geomCategory
min cardinality: 0

Restriction
on property: geom angleCategory
min cardinality: 0

Restriction
on property: geom bondCategory
min cardinality: 0

Restriction
on property: geom contactCategory
min cardinality: 0

Restriction
on property: geom hbondCategory
min cardinality: 0

Restriction
on property: geom torsionCategory
min cardinality: 0

Restriction
on property: journalCategory
min cardinality: 0

Restriction
on property: journal indexCategory
min cardinality: 0

Restriction
on property: ndb original ndb coordinatesCategory
min cardinality: 0

Restriction
on property: ndb struct conf naCategory
min cardinality: 0

Restriction
on property: ndb struct feature naCategory
min cardinality: 0

Restriction
on property: ndb struct na base pairCategory
min cardinality: 0

Restriction
on property: ndb struct na base pair stepCategory
min cardinality: 0

Restriction
on property: pdbx SG projectCategory
min cardinality: 0

Restriction
on property: pdbx atom site aniso tlsCategory
min cardinality: 0

Restriction
on property: pdbx auditCategory
min cardinality: 0

Restriction
on property: pdbx audit authorCategory
min cardinality: 0

Restriction
on property: pdbx bufferCategory
min cardinality: 0

Restriction
on property: pdbx buffer componentsCategory
min cardinality: 0

Restriction
on property: pdbx chem comp atom editCategory
min cardinality: 0

Restriction
on property: pdbx chem comp auditCategory
min cardinality: 0

Restriction
on property: pdbx chem comp bond editCategory
min cardinality: 0

Restriction
on property: pdbx chem comp descriptorCategory
min cardinality: 0

Restriction
on property: pdbx chem comp featureCategory
min cardinality: 0

Restriction
on property: pdbx chem comp identifierCategory
min cardinality: 0

Restriction
on property: pdbx chem comp importCategory
min cardinality: 0

Restriction
on property: pdbx constructCategory
min cardinality: 0

Restriction
on property: pdbx construct featureCategory
min cardinality: 0

Restriction
on property: pdbx contact authorCategory
min cardinality: 0

Restriction
on property: pdbx coordinate modelCategory
min cardinality: 0

Restriction
on property: pdbx database PDB obs sprCategory
min cardinality: 0

Restriction
on property: pdbx database messageCategory
min cardinality: 0

Restriction
on property: pdbx database procCategory
min cardinality: 0

Restriction
on property: pdbx database relatedCategory
min cardinality: 0

Restriction
on property: pdbx database remarkCategory
min cardinality: 0

Restriction
on property: pdbx database statusCategory
min cardinality: 0

Restriction
on property: pdbx diffrn reflns shellCategory
min cardinality: 0

Restriction
on property: pdbx domainCategory
min cardinality: 0

Restriction
on property: pdbx domain rangeCategory
min cardinality: 0

Restriction
on property: pdbx entity assemblyCategory
min cardinality: 0

Restriction
on property: pdbx entity nameCategory
min cardinality: 0

Restriction
on property: pdbx entity nonpolyCategory
min cardinality: 0

Restriction
on property: pdbx entity prod protocolCategory
min cardinality: 0

Restriction
on property: pdbx entity src gen characterCategory
min cardinality: 0

Restriction
on property: pdbx entity src gen chromCategory
min cardinality: 0

Restriction
on property: pdbx entity src gen cloneCategory
min cardinality: 0

Restriction
on property: pdbx entity src gen clone ligationCategory
min cardinality: 0

Restriction
on property: pdbx entity src gen clone recombinationCategory
min cardinality: 0

Restriction
on property: pdbx entity src gen expressCategory
min cardinality: 0

Restriction
on property: pdbx entity src gen express timepointCategory
min cardinality: 0

Restriction
on property: pdbx entity src gen fractCategory
min cardinality: 0

Restriction
on property: pdbx entity src gen lysisCategory
min cardinality: 0

Restriction
on property: pdbx entity src gen prod digestCategory
min cardinality: 0

Restriction
on property: pdbx entity src gen prod otherCategory
min cardinality: 0

Restriction
on property: pdbx entity src gen prod other parameterCategory
min cardinality: 0

Restriction
on property: pdbx entity src gen prod pcrCategory
min cardinality: 0

Restriction
on property: pdbx entity src gen proteolysisCategory
min cardinality: 0

Restriction
on property: pdbx entity src gen pureCategory
min cardinality: 0

Restriction
on property: pdbx entity src gen refoldCategory
min cardinality: 0

Restriction
on property: pdbx entity src synCategory
min cardinality: 0

Restriction
on property: pdbx entry detailsCategory
min cardinality: 0

Restriction
on property: pdbx exptl crystal cryo treatmentCategory
min cardinality: 0

Restriction
on property: pdbx exptl crystal grow compCategory
min cardinality: 0

Restriction
on property: pdbx exptl crystal grow solCategory
min cardinality: 0

Restriction
on property: pdbx exptl pdCategory
min cardinality: 0

Restriction
on property: pdbx feature assemblyCategory
min cardinality: 0

Restriction
on property: pdbx feature domainCategory
min cardinality: 0

Restriction
on property: pdbx feature entryCategory
min cardinality: 0

Restriction
on property: pdbx feature monomerCategory
min cardinality: 0

Restriction
on property: pdbx feature sequence rangeCategory
min cardinality: 0

Restriction
on property: pdbx helical symmetryCategory
min cardinality: 0

Restriction
on property: pdbx nmr constraintsCategory
min cardinality: 0

Restriction
on property: pdbx nmr detailsCategory
min cardinality: 0

Restriction
on property: pdbx nmr ensembleCategory
min cardinality: 0

Restriction
on property: pdbx nmr ensemble rmsCategory
min cardinality: 0

Restriction
on property: pdbx nmr exptlCategory
min cardinality: 0

Restriction
on property: pdbx nmr exptl sampleCategory
min cardinality: 0

Restriction
on property: pdbx nmr exptl sample conditionsCategory
min cardinality: 0

Restriction
on property: pdbx nmr force constantsCategory
min cardinality: 0

Restriction
on property: pdbx nmr refineCategory
min cardinality: 0

Restriction
on property: pdbx nmr representativeCategory
min cardinality: 0

Restriction
on property: pdbx nmr sample detailsCategory
min cardinality: 0

Restriction
on property: pdbx nmr softwareCategory
min cardinality: 0

Restriction
on property: pdbx nmr spectrometerCategory
min cardinality: 0

Restriction
on property: pdbx nonpoly schemeCategory
min cardinality: 0

Restriction
on property: pdbx phasing MAD setCategory
min cardinality: 0

Restriction
on property: pdbx phasing MAD set shellCategory
min cardinality: 0

Restriction
on property: pdbx phasing MAD set siteCategory
min cardinality: 0

Restriction
on property: pdbx phasing MAD shellCategory
min cardinality: 0

Restriction
on property: pdbx phasing MRCategory
min cardinality: 0

Restriction
on property: pdbx phasing dmCategory
min cardinality: 0

Restriction
on property: pdbx phasing dm shellCategory
min cardinality: 0

Restriction
on property: pdbx point symmetryCategory
min cardinality: 0

Restriction
on property: pdbx poly seq schemeCategory
min cardinality: 0

Restriction
on property: pdbx prerelease seqCategory
min cardinality: 0

Restriction
on property: pdbx re refinementCategory
min cardinality: 0

Restriction
on property: pdbx reference entityCategory
min cardinality: 0

Restriction
on property: pdbx reference entity annotationCategory
min cardinality: 0

Restriction
on property: pdbx reference entity componentsCategory
min cardinality: 0

Restriction
on property: pdbx reference entity featureCategory
min cardinality: 0

Restriction
on property: pdbx reference entity polyCategory
min cardinality: 0

Restriction
on property: pdbx reference entity poly seqCategory
min cardinality: 0

Restriction
on property: pdbx reference entity src natCategory
min cardinality: 0

Restriction
on property: pdbx reference entity synonymsCategory
min cardinality: 0

Restriction
on property: pdbx refineCategory
min cardinality: 0

Restriction
on property: pdbx refine aux fileCategory
min cardinality: 0

Restriction
on property: pdbx refine componentCategory
min cardinality: 0

Restriction
on property: pdbx refine tlsCategory
min cardinality: 0

Restriction
on property: pdbx refine tls groupCategory
min cardinality: 0

Restriction
on property: pdbx reflns twinCategory
min cardinality: 0

Restriction
on property: pdbx remediation atom site mappingCategory
min cardinality: 0

Restriction
on property: pdbx robot systemCategory
min cardinality: 0

Restriction
on property: pdbx sequence rangeCategory
min cardinality: 0

Restriction
on property: pdbx soln scatterCategory
min cardinality: 0

Restriction
on property: pdbx soln scatter modelCategory
min cardinality: 0

Restriction
on property: pdbx struct assemblyCategory
min cardinality: 0

Restriction
on property: pdbx struct assembly genCategory
min cardinality: 0

Restriction
on property: pdbx struct assembly propCategory
min cardinality: 0

Restriction
on property: pdbx struct asym genCategory
min cardinality: 0

Restriction
on property: pdbx struct chem comp diagnosticsCategory
min cardinality: 0

Restriction
on property: pdbx struct chem comp featureCategory
min cardinality: 0

Restriction
on property: pdbx struct conn angleCategory
min cardinality: 0

Restriction
on property: pdbx struct entity instCategory
min cardinality: 0

Restriction
on property: pdbx struct infoCategory
min cardinality: 0

Restriction
on property: pdbx struct legacy oper listCategory
min cardinality: 0

Restriction
on property: pdbx struct mod residueCategory
min cardinality: 0

Restriction
on property: pdbx struct msym genCategory
min cardinality: 0

Restriction
on property: pdbx struct oper listCategory
min cardinality: 0

Restriction
on property: pdbx struct ref seq deletionCategory
min cardinality: 0

Restriction
on property: pdbx struct ref seq featureCategory
min cardinality: 0

Restriction
on property: pdbx struct ref seq feature propCategory
min cardinality: 0

Restriction
on property: pdbx struct ref seq insertionCategory
min cardinality: 0

Restriction
on property: pdbx struct sheet hbondCategory
min cardinality: 0

Restriction
on property: pdbx unobs or zero occ atomsCategory
min cardinality: 0

Restriction
on property: pdbx unobs or zero occ residuesCategory
min cardinality: 0

Restriction
on property: pdbx validate chiralCategory
min cardinality: 0

Restriction
on property: pdbx validate close contactCategory
min cardinality: 0

Restriction
on property: pdbx validate main chain planeCategory
min cardinality: 0

Restriction
on property: pdbx validate peptide omegaCategory
min cardinality: 0

Restriction
on property: pdbx validate planesCategory
min cardinality: 0

Restriction
on property: pdbx validate planes atomCategory
min cardinality: 0

Restriction
on property: pdbx validate rmsd angleCategory
min cardinality: 0

Restriction
on property: pdbx validate rmsd bondCategory
min cardinality: 0

Restriction
on property: pdbx validate symm contactCategory
min cardinality: 0

Restriction
on property: pdbx validate torsionCategory
min cardinality: 0

Restriction
on property: pdbx versionCategory
min cardinality: 0

Restriction
on property: pdbx xplor fileCategory
min cardinality: 0

Restriction
on property: phasingCategory
min cardinality: 0

Restriction
on property: phasing MADCategory
min cardinality: 0

Restriction
on property: phasing MAD clustCategory
min cardinality: 0

Restriction
on property: phasing MAD exptCategory
min cardinality: 0

Restriction
on property: phasing MAD ratioCategory
min cardinality: 0

Restriction
on property: phasing MAD setCategory
min cardinality: 0

Restriction
on property: phasing MIRCategory
min cardinality: 0

Restriction
on property: phasing MIR derCategory
min cardinality: 0

Restriction
on property: phasing MIR der reflnCategory
min cardinality: 0

Restriction
on property: phasing MIR der shellCategory
min cardinality: 0

Restriction
on property: phasing MIR der siteCategory
min cardinality: 0

Restriction
on property: phasing MIR shellCategory
min cardinality: 0

Restriction
on property: phasing averagingCategory
min cardinality: 0

Restriction
on property: phasing isomorphousCategory
min cardinality: 0

Restriction
on property: phasing setCategory
min cardinality: 0

Restriction
on property: phasing set reflnCategory
min cardinality: 0

Restriction
on property: publCategory
min cardinality: 0

Restriction
on property: publ authorCategory
min cardinality: 0

Restriction
on property: publ bodyCategory
min cardinality: 0

Restriction
on property: publ manuscript inclCategory
min cardinality: 0

Restriction
on property: refineCategory
min cardinality: 0

Restriction
on property: refine B isoCategory
min cardinality: 0

Restriction
on property: refine analyzeCategory
min cardinality: 0

Restriction
on property: refine funct minimizedCategory
min cardinality: 0

Restriction
on property: refine histCategory
min cardinality: 0

Restriction
on property: refine ls classCategory
min cardinality: 0

Restriction
on property: refine ls restrCategory
min cardinality: 0

Restriction
on property: refine ls restr ncsCategory
min cardinality: 0

Restriction
on property: refine ls restr typeCategory
min cardinality: 0

Restriction
on property: refine ls shellCategory
min cardinality: 0

Restriction
on property: refine occupancyCategory
min cardinality: 0

Restriction
on property: reflnCategory
min cardinality: 0

Restriction
on property: refln sys absCategory
min cardinality: 0

Restriction
on property: reflnsCategory
min cardinality: 0

Restriction
on property: reflns classCategory
min cardinality: 0

Restriction
on property: reflns scaleCategory
min cardinality: 0

Restriction
on property: reflns shellCategory
min cardinality: 0

Restriction
on property: softwareCategory
min cardinality: 0

Restriction
on property: space groupCategory
min cardinality: 0

Restriction
on property: space group symopCategory
min cardinality: 0

Restriction
on property: structCategory
min cardinality: 0

Restriction
on property: struct asymCategory
min cardinality: 0

Restriction
on property: struct biolCategory
min cardinality: 0

Restriction
on property: struct biol genCategory
min cardinality: 0

Restriction
on property: struct biol keywordsCategory
min cardinality: 0

Restriction
on property: struct biol viewCategory
min cardinality: 0

Restriction
on property: struct confCategory
min cardinality: 0

Restriction
on property: struct conf typeCategory
min cardinality: 0

Restriction
on property: struct connCategory
min cardinality: 0

Restriction
on property: struct conn typeCategory
min cardinality: 0

Restriction
on property: struct keywordsCategory
min cardinality: 0

Restriction
on property: struct mon detailsCategory
min cardinality: 0

Restriction
on property: struct mon nuclCategory
min cardinality: 0

Restriction
on property: struct mon protCategory
min cardinality: 0

Restriction
on property: struct mon prot cisCategory
min cardinality: 0

Restriction
on property: struct ncs domCategory
min cardinality: 0

Restriction
on property: struct ncs dom limCategory
min cardinality: 0

Restriction
on property: struct ncs ensCategory
min cardinality: 0

Restriction
on property: struct ncs ens genCategory
min cardinality: 0

Restriction
on property: struct ncs operCategory
min cardinality: 0

Restriction
on property: struct refCategory
min cardinality: 0

Restriction
on property: struct ref seqCategory
min cardinality: 0

Restriction
on property: struct ref seq difCategory
min cardinality: 0

Restriction
on property: struct sheetCategory
min cardinality: 0

Restriction
on property: struct sheet hbondCategory
min cardinality: 0

Restriction
on property: struct sheet orderCategory
min cardinality: 0

Restriction
on property: struct sheet rangeCategory
min cardinality: 0

Restriction
on property: struct sheet topologyCategory
min cardinality: 0

Restriction
on property: struct siteCategory
min cardinality: 0

Restriction
on property: struct site genCategory
min cardinality: 0

Restriction
on property: struct site keywordsCategory
min cardinality: 0

Restriction
on property: struct site viewCategory
min cardinality: 0

Restriction
on property: symmetryCategory
min cardinality: 0

Restriction
on property: symmetry equivCategory
min cardinality: 0

Restriction
on property: valence paramCategory
min cardinality: 0

Restriction
on property: valence refCategory
min cardinality: 0

Restriction
on property: atom_site.aniso_U13_esd
min cardinality: 0

Restriction
on property: atom_site.aniso_U13_esd
max cardinality: 1

Restriction
on property: atom_site.aniso_U22
min cardinality: 0

Restriction
on property: atom_site.aniso_U22
max cardinality: 1

Restriction
on property: atom_site.aniso_U22_esd
min cardinality: 0

Restriction
on property: atom_site.aniso_U22_esd
max cardinality: 1

Restriction
on property: atom_site.aniso_U23
min cardinality: 0

Restriction
on property: atom_site.aniso_U23
max cardinality: 1

Restriction
on property: atom_site.aniso_U23_esd
min cardinality: 0

Restriction
on property: atom_site.aniso_U23_esd
max cardinality: 1

Restriction
on property: atom_site.aniso_U33
min cardinality: 0

Restriction
on property: atom_site.aniso_U33
max cardinality: 1

Restriction
on property: atom_site.aniso_U33_esd
min cardinality: 0

Restriction
on property: atom_site.aniso_U33_esd
max cardinality: 1

Restriction
on property: atom_site.aniso_ratio
min cardinality: 0

Restriction
on property: atom_site.aniso_ratio
max cardinality: 1

Restriction
on property: atom_site.attached_hydrogens
min cardinality: 0

Restriction
on property: atom_site.attached_hydrogens
max cardinality: 1

Restriction
on property: atom_site.auth_asym_id
min cardinality: 1

Restriction
on property: atom_site.auth_asym_id
max cardinality: 1

Restriction
on property: atom_site.auth_atom_id
min cardinality: 0

Restriction
on property: atom_site.auth_atom_id
max cardinality: 1

Restriction
on property: atom_site.auth_comp_id
min cardinality: 0

Restriction
on property: atom_site.auth_comp_id
max cardinality: 1

Restriction
on property: atom_site.auth_seq_id
min cardinality: 0

Restriction
on property: atom_site.auth_seq_id
max cardinality: 1

Restriction
on property: atom_site.calc_attached_atom
min cardinality: 0

Restriction
on property: atom_site.calc_attached_atom
max cardinality: 1

Restriction
on property: atom site.calc flag
min cardinality: 0

Restriction
on property: atom site.calc flag
max cardinality: 1

Restriction
on property: atom_site.chemical_conn_number
min cardinality: 0

Restriction
on property: atom_site.chemical_conn_number
max cardinality: 1

Restriction
on property: atom_site.constraints
min cardinality: 0

Restriction
on property: atom_site.constraints
max cardinality: 1

Restriction
on property: atom_site.details
min cardinality: 0

Restriction
on property: atom_site.details
max cardinality: 1

Restriction
on property: atom_site.disorder_assembly
min cardinality: 0

Restriction
on property: atom_site.disorder_assembly
max cardinality: 1

Restriction
on property: atom_site.disorder_group
min cardinality: 0

Restriction
on property: atom_site.disorder_group
max cardinality: 1

Restriction
on property: atom_site.footnote_id
min cardinality: 0

Restriction
on property: atom_site.footnote_id
max cardinality: 1

Restriction
on property: atom_site.fract_x
min cardinality: 0

Restriction
on property: atom_site.fract_x
max cardinality: 1

Restriction
on property: atom_site.fract_x_esd
min cardinality: 0

Restriction
on property: atom_site.fract_x_esd
max cardinality: 1

Restriction
on property: atom_site.fract_y
min cardinality: 0

Restriction
on property: atom_site.fract_y
max cardinality: 1

Restriction
on property: atom_site.fract_y_esd
min cardinality: 0

Restriction
on property: atom_site.fract_y_esd
max cardinality: 1

Restriction
on property: atom_site.fract_z
min cardinality: 0

Restriction
on property: atom_site.fract_z
max cardinality: 1

Restriction
on property: atom_site.fract_z_esd
min cardinality: 0

Restriction
on property: atom_site.fract_z_esd
max cardinality: 1

Restriction
on property: atom site.group PDB
min cardinality: 0

Restriction
on property: atom site.group PDB
max cardinality: 1

Restriction
on property: atom_site.label_alt_id
min cardinality: 1

Restriction
on property: atom_site.label_alt_id
max cardinality: 1

Restriction
on property: atom_site.label_asym_id
min cardinality: 1

Restriction
on property: atom_site.label_asym_id
max cardinality: 1

Restriction
on property: atom_site.label_atom_id
min cardinality: 1

Restriction
on property: atom_site.label_atom_id
max cardinality: 1

Restriction
on property: atom_site.label_comp_id
min cardinality: 1

Restriction
on property: atom_site.label_comp_id
max cardinality: 1

Restriction
on property: atom_site.label_entity_id
min cardinality: 1

Restriction
on property: atom_site.label_entity_id
max cardinality: 1

Restriction
on property: atom_site.label_seq_id
min cardinality: 1

Restriction
on property: atom_site.label_seq_id
max cardinality: 1

Restriction
on property: atom_site.occupancy
min cardinality: 0

Restriction
on property: atom_site.occupancy
max cardinality: 1

Restriction
on property: atom_site.occupancy_esd
min cardinality: 0

Restriction
on property: atom_site.occupancy_esd
max cardinality: 1

Restriction
on property: atom_site.pdbx_PDB_atom_name
min cardinality: 0

Restriction
on property: atom_site.pdbx_PDB_atom_name
max cardinality: 1

Restriction
on property: atom_site.pdbx_PDB_ins_code
min cardinality: 0

Restriction
on property: atom_site.pdbx_PDB_ins_code
max cardinality: 1

Restriction
on property: atom_site.pdbx_PDB_model_num
min cardinality: 0

Restriction
on property: atom_site.pdbx_PDB_model_num
max cardinality: 1

Restriction
on property: atom_site.pdbx_PDB_residue_name
min cardinality: 0

Restriction
on property: atom_site.pdbx_PDB_residue_name
max cardinality: 1

Restriction
on property: atom_site.pdbx_PDB_residue_no
min cardinality: 0

Restriction
on property: atom_site.pdbx_PDB_residue_no
max cardinality: 1

Restriction
on property: atom_site.pdbx_PDB_strand_id
min cardinality: 0

Restriction
on property: atom_site.pdbx_PDB_strand_id
max cardinality: 1

Restriction
on property: atom_site.pdbx_auth_alt_id
min cardinality: 0

Restriction
on property: atom_site.pdbx_auth_alt_id
max cardinality: 1

Restriction
on property: atom_site.pdbx_auth_atom_name
min cardinality: 0

Restriction
on property: atom_site.pdbx_auth_atom_name
max cardinality: 1

Restriction
on property: atom_site.pdbx_formal_charge
min cardinality: 0

Restriction
on property: atom_site.pdbx_formal_charge
max cardinality: 1

Restriction
on property: atom_site.pdbx_ncs_dom_id
min cardinality: 0

Restriction
on property: atom_site.pdbx_ncs_dom_id
max cardinality: 1

Restriction
on property: atom_site.pdbx_tls_group_id
min cardinality: 0

Restriction
on property: atom_site.pdbx_tls_group_id
max cardinality: 1

Restriction
on property: atom site.refinement flags
min cardinality: 0

Restriction
on property: atom site.refinement flags
max cardinality: 1

Restriction
on property: atom site.refinement flags adp
min cardinality: 0

Restriction
on property: atom site.refinement flags adp
max cardinality: 1

Restriction
on property: atom site.refinement flags occupancy
min cardinality: 0

Restriction
on property: atom site.refinement flags occupancy
max cardinality: 1

Restriction
on property: atom site.refinement flags posn
min cardinality: 0

Restriction
on property: atom site.refinement flags posn
max cardinality: 1

Restriction
on property: atom_site.restraints
min cardinality: 0

Restriction
on property: atom_site.restraints
max cardinality: 1

Restriction
on property: atom_site.symmetry_multiplicity
min cardinality: 0

Restriction
on property: atom_site.symmetry_multiplicity
max cardinality: 1

Restriction
on property: atom site.thermal displace type
min cardinality: 0

Restriction
on property: atom site.thermal displace type
max cardinality: 1

Restriction
on property: atom_site.type_symbol
min cardinality: 1

Restriction
on property: atom_site.type_symbol
max cardinality: 1

Restriction
on property: atom_site.id
cardinality: 1

Restriction
on property: atom_site_anisotrop.pdbx_label_comp_id
min cardinality: 0

Restriction
on property: atom_site_anisotrop.pdbx_label_comp_id
max cardinality: 1

Restriction
on property: atom_site_anisotrop.pdbx_label_seq_id
min cardinality: 0

Restriction
on property: atom_site_anisotrop.pdbx_label_seq_id
max cardinality: 1

Restriction
on property: atom_site_anisotrop.ratio
min cardinality: 0

Restriction
on property: atom_site_anisotrop.ratio
max cardinality: 1

Restriction
on property: atom_site_anisotrop.type_symbol
min cardinality: 1

Restriction
on property: atom_site_anisotrop.type_symbol
max cardinality: 1

Restriction
on property: atom_site_anisotrop.id
cardinality: 1

Restriction
on property: chem comp.type
min cardinality: 1

Restriction
on property: chem comp.type
max cardinality: 1

Restriction
on property: chem_comp.id
cardinality: 1