PDBx:valence_paramType

<xsd:complexType name="valence_paramType">
  <xsd:annotation>
    <xsd:documentation xml:lang="en">Data items in the VALENCE_PARAM category define the parameters used for calculating bond valences from bond lengths. In addition to the parameters, a pointer is given to the reference (in VALENCE_REF) from which the bond-valence parameters were taken. Example 1 - a bond-valence parameter list with accompanying references. <PDBx:valence_paramCategory> <PDBx:valence_param atom_1="Cu" atom_1_valence="2" atom_2="O" atom_2_valence="-2"> <PDBx:B>0.37</PDBx:B> <PDBx:Ro>1.679</PDBx:Ro> <PDBx:details xsi:nil="true" /> <PDBx:ref_id>a</PDBx:ref_id> </PDBx:valence_param> <PDBx:valence_param atom_1="Cu" atom_1_valence="2" atom_2="O" atom_2_valence="-2"> <PDBx:B>0.37</PDBx:B> <PDBx:Ro>1.649</PDBx:Ro> <PDBx:details xsi:nil="true" /> <PDBx:ref_id>j</PDBx:ref_id> </PDBx:valence_param> <PDBx:valence_param atom_1="Cu" atom_1_valence="2" atom_2="N" atom_2_valence="-3"> <PDBx:B>0.37</PDBx:B> <PDBx:Ro>1.64</PDBx:Ro> <PDBx:details>2-coordinate N</PDBx:details> <PDBx:ref_id>m</PDBx:ref_id> </PDBx:valence_param> <PDBx:valence_param atom_1="Cu" atom_1_valence="2" atom_2="N" atom_2_valence="-3"> <PDBx:B>0.37</PDBx:B> <PDBx:Ro>1.76</PDBx:Ro> <PDBx:details>3-coordinate N</PDBx:details> <PDBx:ref_id>m</PDBx:ref_id> </PDBx:valence_param> </PDBx:valence_paramCategory> <PDBx:valence_refCategory> <PDBx:valence_ref id="a"> <PDBx:reference>Brown &amp; Altermatt (1985), Acta Cryst. B41, 244-247</PDBx:reference> </PDBx:valence_ref> <PDBx:valence_ref id="j"> <PDBx:reference>Liu &amp; Thorp (1993), Inorg. Chem. 32, 4102-4205</PDBx:reference> </PDBx:valence_ref> <PDBx:valence_ref id="m"> <PDBx:reference>See, Krause &amp; Strub (1998), Inorg. Chem. 37, 5369-5375</PDBx:reference> </PDBx:valence_ref> </PDBx:valence_refCategory></xsd:documentation>
  </xsd:annotation>
  <xsd:sequence>
    <xsd:element name="valence_param" minOccurs="0" maxOccurs="unbounded">
      <xsd:complexType>
        <xsd:all>
          <xsd:element name="B" minOccurs="0" maxOccurs="1" nillable="true">
            <xsd:annotation>
              <xsd:documentation xml:lang="en">The bond-valence parameter B used in the expression s = exp[(Ro - R)/B] where s is the valence of a bond of length R.</xsd:documentation>
            </xsd:annotation>
            <xsd:complexType>
              <xsd:simpleContent>
                <xsd:extension base="xsd:decimal">
                  <xsd:attribute fixed="angstroms" name="units" type="xsd:string" use="optional"/>
                </xsd:extension>
              </xsd:simpleContent>
            </xsd:complexType>
          </xsd:element>
          <xsd:element name="Ro" minOccurs="0" maxOccurs="1" nillable="true">
            <xsd:annotation>
              <xsd:documentation xml:lang="en">The bond-valence parameter Ro used in the expression s = exp[(Ro - R)/B] where s is the valence of a bond of length R.</xsd:documentation>
            </xsd:annotation>
            <xsd:complexType>
              <xsd:simpleContent>
                <xsd:extension base="xsd:decimal">
                  <xsd:attribute fixed="angstroms" name="units" type="xsd:string" use="optional"/>
                </xsd:extension>
              </xsd:simpleContent>
            </xsd:complexType>
          </xsd:element>
          <xsd:element name="details" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:string">
            <xsd:annotation>
              <xsd:documentation xml:lang="en">Details of or comments on the bond-valence parameters.</xsd:documentation>
            </xsd:annotation>
          </xsd:element>
          <xsd:element name="id" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:string">
            <xsd:annotation>
              <xsd:documentation xml:lang="en">An identifier for the valence parameters of a bond between the given atoms.</xsd:documentation>
            </xsd:annotation>
          </xsd:element>
          <xsd:element name="ref_id" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:string">
            <xsd:annotation>
              <xsd:documentation xml:lang="en">An identifier which links to the reference to the source from which the bond-valence parameters are taken. A child of attribute id in category valence_ref which it must match.</xsd:documentation>
            </xsd:annotation>
          </xsd:element>
        </xsd:all>
        <xsd:attribute name="atom_1" use="required" type="xsd:string">
          <xsd:annotation>
            <xsd:documentation xml:lang="en">The element symbol of the first atom forming the bond whose bond-valence parameters are given in this category.</xsd:documentation>
          </xsd:annotation>
        </xsd:attribute>
        <xsd:attribute name="atom_1_valence" use="required" type="xsd:integer">
          <xsd:annotation>
            <xsd:documentation xml:lang="en">The valence (formal charge) of the first atom whose bond-valence parameters are given in this category.</xsd:documentation>
          </xsd:annotation>
        </xsd:attribute>
        <xsd:attribute name="atom_2" use="required" type="xsd:string">
          <xsd:annotation>
            <xsd:documentation xml:lang="en">The element symbol of the second atom forming the bond whose bond-valence parameters are given in this category.</xsd:documentation>
          </xsd:annotation>
        </xsd:attribute>
        <xsd:attribute name="atom_2_valence" use="required" type="xsd:integer">
          <xsd:annotation>
            <xsd:documentation xml:lang="en">The valence (formal charge) of the second atom whose bond-valence parameters are given in this category.</xsd:documentation>
          </xsd:annotation>
        </xsd:attribute>
      </xsd:complexType>
    </xsd:element>
  </xsd:sequence>
</xsd:complexType>