<xsd:element name="chem_comp" minOccurs="0" maxOccurs="unbounded">
<xsd:complexType>
<xsd:all>
<xsd:element name="formula" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:string">
<xsd:annotation>
<xsd:documentation xml:lang="en">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</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="formula_weight" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">Formula mass in daltons of the chemical component.</xsd:documentation>
</xsd:annotation>
<xsd:simpleType>
<xsd:restriction base="xsd:decimal">
<xsd:minInclusive value="1.0"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="model_details" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:string">
<xsd:annotation>
<xsd:documentation xml:lang="en">A description of special aspects of the generation of the coordinates for the model of the component. geometry idealized but not minimized</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="model_erf" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:string">
<xsd:annotation>
<xsd:documentation xml:lang="en">A pointer to an external reference file from which the atomic description of the component is taken.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="model_source" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:string">
<xsd:annotation>
<xsd:documentation xml:lang="en">The source of the coordinates for the model of the component. CSD entry ABCDEF built using Quanta/Charmm</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="mon_nstd_class" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:string">
<xsd:annotation>
<xsd:documentation xml:lang="en">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</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="mon_nstd_details" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:string">
<xsd:annotation>
<xsd:documentation xml:lang="en">A description of special details of a nonstandard monomer.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="mon_nstd_flag" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">'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.</xsd:documentation>
</xsd:annotation>
<xsd:simpleType>
<xsd:restriction base="xsd:string">
<xsd:enumeration value="no"/>
<xsd:enumeration value="n"/>
<xsd:enumeration value="yes"/>
<xsd:enumeration value="y"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="mon_nstd_parent" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:string">
<xsd:annotation>
<xsd:documentation xml:lang="en">The name of the parent monomer of the nonstandard monomer, if the nonstandard monomer represents a modification of a standard monomer. tyrosine cytosine</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="mon_nstd_parent_comp_id" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:string">
<xsd:annotation>
<xsd:documentation xml:lang="en">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.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="name" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:string">
<xsd:annotation>
<xsd:documentation xml:lang="en">The full name of the component. alanine valine adenine cytosine</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="number_atoms_all" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">The total number of atoms in the component.</xsd:documentation>
</xsd:annotation>
<xsd:simpleType>
<xsd:restriction base="xsd:integer">
<xsd:minInclusive value="1"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="number_atoms_nh" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">The number of non-hydrogen atoms in the component.</xsd:documentation>
</xsd:annotation>
<xsd:simpleType>
<xsd:restriction base="xsd:integer">
<xsd:minInclusive value="1"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="one_letter_code" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:string">
<xsd:annotation>
<xsd:documentation xml:lang="en">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'. Components that derived from multiple parents components are described by a sequence of one-letter-codes. 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</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="pdbx_ambiguous_flag" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:string">
<xsd:annotation>
<xsd:documentation xml:lang="en">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.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="pdbx_component_no" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:integer">
<xsd:annotation>
<xsd:documentation xml:lang="en">A serial number used by PDB in the FORMUL record. 3</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="pdbx_formal_charge" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:integer">
<xsd:annotation>
<xsd:documentation xml:lang="en">The net integer charge assigned to this component. This is the formal charge assignment normally found in chemical diagrams.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="pdbx_ideal_coordinates_details" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:string">
<xsd:annotation>
<xsd:documentation xml:lang="en">This data item identifies the source of the ideal coordinates in the component definition.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="pdbx_ideal_coordinates_missing_flag" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">This data item identifies if ideal coordinates are missing in this definition.</xsd:documentation>
</xsd:annotation>
<xsd:simpleType>
<xsd:restriction base="xsd:string">
<xsd:enumeration value="Y"/>
<xsd:enumeration value="N"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="pdbx_initial_date" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:date">
<xsd:annotation>
<xsd:documentation xml:lang="en">Date component was added to database.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="pdbx_model_coordinates_db_code" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:string">
<xsd:annotation>
<xsd:documentation xml:lang="en">This data item identifies the PDB database code from which the heavy atom model coordinates were obtained.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="pdbx_model_coordinates_details" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:string">
<xsd:annotation>
<xsd:documentation xml:lang="en">This data item provides additional details about the model coordinates in the component definition.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="pdbx_model_coordinates_missing_flag" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">This data item identifies if model coordinates are missing in this definition.</xsd:documentation>
</xsd:annotation>
<xsd:simpleType>
<xsd:restriction base="xsd:string">
<xsd:enumeration value="Y"/>
<xsd:enumeration value="N"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="pdbx_modification_details" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:string">
<xsd:annotation>
<xsd:documentation xml:lang="en">For nonstandard components a text description of modification of the parent component. ATP</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="pdbx_modified_date" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:date">
<xsd:annotation>
<xsd:documentation xml:lang="en">Date component was last modified.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="pdbx_number_subcomponents" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:integer">
<xsd:annotation>
<xsd:documentation xml:lang="en">The number of subcomponents represented in this component.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="pdbx_processing_site" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">This data item identifies the deposition site that processed this chemical component defintion.</xsd:documentation>
</xsd:annotation>
<xsd:simpleType>
<xsd:restriction base="xsd:string">
<xsd:enumeration value="PDBE"/>
<xsd:enumeration value="EBI"/>
<xsd:enumeration value="PDBJ"/>
<xsd:enumeration value="RCSB"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="pdbx_release_status" minOccurs="0" maxOccurs="1" nillable="true">
<xsd:annotation>
<xsd:documentation xml:lang="en">This data item holds the current release status for the component.</xsd:documentation>
</xsd:annotation>
<xsd:simpleType>
<xsd:restriction base="xsd:string">
<xsd:enumeration value="REL"/>
<xsd:enumeration value="HOLD"/>
<xsd:enumeration value="HPUB"/>
<xsd:enumeration value="OBS"/>
<xsd:enumeration value="DEL"/>
<xsd:enumeration value="REF_ONLY"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
<xsd:element name="pdbx_replaced_by" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:string">
<xsd:annotation>
<xsd:documentation xml:lang="en">Identifies the attribute id in category chem_comp of the component that has replaced this component. q11 tvx</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="pdbx_replaces" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:string">
<xsd:annotation>
<xsd:documentation xml:lang="en">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</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="pdbx_subcomponent_list" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:string">
<xsd:annotation>
<xsd:documentation xml:lang="en">The list of subcomponents contained in this component. TSM DPH HIS CHF EMR</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="pdbx_synonyms" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:string">
<xsd:annotation>
<xsd:documentation xml:lang="en">Synonym list for the component. ATP</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="pdbx_type" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:string">
<xsd:annotation>
<xsd:documentation xml:lang="en">A preliminary classification used by PDB.</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="three_letter_code" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:string">
<xsd:annotation>
<xsd:documentation xml:lang="en">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</xsd:documentation>
</xsd:annotation>
</xsd:element>
<xsd:element name="type" minOccurs="1" maxOccurs="1">
<xsd:annotation>
<xsd:documentation xml:lang="en">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.</xsd:documentation>
</xsd:annotation>
<xsd:simpleType>
<xsd:restriction base="xsd:string">
<xsd:enumeration value="D-peptide linking"/>
<xsd:enumeration value="L-peptide linking"/>
<xsd:enumeration value="D-peptide NH3 amino terminus"/>
<xsd:enumeration value="L-peptide NH3 amino terminus"/>
<xsd:enumeration value="D-peptide COOH carboxy terminus"/>
<xsd:enumeration value="L-peptide COOH carboxy terminus"/>
<xsd:enumeration value="DNA linking"/>
<xsd:enumeration value="RNA linking"/>
<xsd:enumeration value="L-RNA linking"/>
<xsd:enumeration value="L-DNA linking"/>
<xsd:enumeration value="DNA OH 5 prime terminus"/>
<xsd:enumeration value="RNA OH 5 prime terminus"/>
<xsd:enumeration value="DNA OH 3 prime terminus"/>
<xsd:enumeration value="RNA OH 3 prime terminus"/>
<xsd:enumeration value="D-saccharide 1,4 and 1,4 linking"/>
<xsd:enumeration value="L-saccharide 1,4 and 1,4 linking"/>
<xsd:enumeration value="D-saccharide 1,4 and 1,6 linking"/>
<xsd:enumeration value="L-saccharide 1,4 and 1,6 linking"/>
<xsd:enumeration value="L-saccharide"/>
<xsd:enumeration value="D-saccharide"/>
<xsd:enumeration value="saccharide"/>
<xsd:enumeration value="non-polymer"/>
<xsd:enumeration value="peptide linking"/>
<xsd:enumeration value="peptide-like"/>
<xsd:enumeration value="L-gamma-peptide, C-delta linking"/>
<xsd:enumeration value="D-gamma-peptide, C-delta linking"/>
<xsd:enumeration value="L-beta-peptide, C-gamma linking"/>
<xsd:enumeration value="D-beta-peptide, C-gamma linking"/>
<xsd:enumeration value="other"/>
</xsd:restriction>
</xsd:simpleType>
</xsd:element>
</xsd:all>
<xsd:attribute name="id" use="required" type="xsd:string">
<xsd:annotation>
<xsd:documentation xml:lang="en">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</xsd:documentation>
</xsd:annotation>
</xsd:attribute>
</xsd:complexType>
</xsd:element> |