PDBx:atom_sitesType

<xsd:complexType name="atom_sitesType">
  <xsd:annotation>
    <xsd:documentation xml:lang="en">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></xsd:documentation>
  </xsd:annotation>
  <xsd:sequence>
    <xsd:element name="atom_sites" minOccurs="0" maxOccurs="unbounded">
      <xsd:complexType>
        <xsd:all>
          <xsd:element name="Cartn_transf_matrix11" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
            <xsd:annotation>
              <xsd:documentation xml:lang="en">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|</xsd:documentation>
            </xsd:annotation>
          </xsd:element>
          <xsd:element name="Cartn_transf_matrix12" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
            <xsd:annotation>
              <xsd:documentation xml:lang="en">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|</xsd:documentation>
            </xsd:annotation>
          </xsd:element>
          <xsd:element name="Cartn_transf_matrix13" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
            <xsd:annotation>
              <xsd:documentation xml:lang="en">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|</xsd:documentation>
            </xsd:annotation>
          </xsd:element>
          <xsd:element name="Cartn_transf_matrix21" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
            <xsd:annotation>
              <xsd:documentation xml:lang="en">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|</xsd:documentation>
            </xsd:annotation>
          </xsd:element>
          <xsd:element name="Cartn_transf_matrix22" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
            <xsd:annotation>
              <xsd:documentation xml:lang="en">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|</xsd:documentation>
            </xsd:annotation>
          </xsd:element>
          <xsd:element name="Cartn_transf_matrix23" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
            <xsd:annotation>
              <xsd:documentation xml:lang="en">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|</xsd:documentation>
            </xsd:annotation>
          </xsd:element>
          <xsd:element name="Cartn_transf_matrix31" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
            <xsd:annotation>
              <xsd:documentation xml:lang="en">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|</xsd:documentation>
            </xsd:annotation>
          </xsd:element>
          <xsd:element name="Cartn_transf_matrix32" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
            <xsd:annotation>
              <xsd:documentation xml:lang="en">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|</xsd:documentation>
            </xsd:annotation>
          </xsd:element>
          <xsd:element name="Cartn_transf_matrix33" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
            <xsd:annotation>
              <xsd:documentation xml:lang="en">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|</xsd:documentation>
            </xsd:annotation>
          </xsd:element>
          <xsd:element name="Cartn_transf_vector1" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
            <xsd:annotation>
              <xsd:documentation xml:lang="en">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|</xsd:documentation>
            </xsd:annotation>
          </xsd:element>
          <xsd:element name="Cartn_transf_vector2" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
            <xsd:annotation>
              <xsd:documentation xml:lang="en">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|</xsd:documentation>
            </xsd:annotation>
          </xsd:element>
          <xsd:element name="Cartn_transf_vector3" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
            <xsd:annotation>
              <xsd:documentation xml:lang="en">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|</xsd:documentation>
            </xsd:annotation>
          </xsd:element>
          <xsd:element name="Cartn_transform_axes" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:string">
            <xsd:annotation>
              <xsd:documentation xml:lang="en">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</xsd:documentation>
            </xsd:annotation>
          </xsd:element>
          <xsd:element name="fract_transf_matrix11" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
            <xsd:annotation>
              <xsd:documentation xml:lang="en">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|</xsd:documentation>
            </xsd:annotation>
          </xsd:element>
          <xsd:element name="fract_transf_matrix12" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
            <xsd:annotation>
              <xsd:documentation xml:lang="en">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|</xsd:documentation>
            </xsd:annotation>
          </xsd:element>
          <xsd:element name="fract_transf_matrix13" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
            <xsd:annotation>
              <xsd:documentation xml:lang="en">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|</xsd:documentation>
            </xsd:annotation>
          </xsd:element>
          <xsd:element name="fract_transf_matrix21" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
            <xsd:annotation>
              <xsd:documentation xml:lang="en">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|</xsd:documentation>
            </xsd:annotation>
          </xsd:element>
          <xsd:element name="fract_transf_matrix22" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
            <xsd:annotation>
              <xsd:documentation xml:lang="en">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|</xsd:documentation>
            </xsd:annotation>
          </xsd:element>
          <xsd:element name="fract_transf_matrix23" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
            <xsd:annotation>
              <xsd:documentation xml:lang="en">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|</xsd:documentation>
            </xsd:annotation>
          </xsd:element>
          <xsd:element name="fract_transf_matrix31" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
            <xsd:annotation>
              <xsd:documentation xml:lang="en">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|</xsd:documentation>
            </xsd:annotation>
          </xsd:element>
          <xsd:element name="fract_transf_matrix32" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
            <xsd:annotation>
              <xsd:documentation xml:lang="en">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|</xsd:documentation>
            </xsd:annotation>
          </xsd:element>
          <xsd:element name="fract_transf_matrix33" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
            <xsd:annotation>
              <xsd:documentation xml:lang="en">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|</xsd:documentation>
            </xsd:annotation>
          </xsd:element>
          <xsd:element name="fract_transf_vector1" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
            <xsd:annotation>
              <xsd:documentation xml:lang="en">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|</xsd:documentation>
            </xsd:annotation>
          </xsd:element>
          <xsd:element name="fract_transf_vector2" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
            <xsd:annotation>
              <xsd:documentation xml:lang="en">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|</xsd:documentation>
            </xsd:annotation>
          </xsd:element>
          <xsd:element name="fract_transf_vector3" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:decimal">
            <xsd:annotation>
              <xsd:documentation xml:lang="en">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|</xsd:documentation>
            </xsd:annotation>
          </xsd:element>
          <xsd:element name="solution_hydrogens" minOccurs="0" maxOccurs="1" nillable="true">
            <xsd:annotation>
              <xsd:documentation xml:lang="en">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. ***</xsd:documentation>
            </xsd:annotation>
            <xsd:simpleType>
              <xsd:restriction base="xsd:string">
                <xsd:enumeration value="difmap"/>
                <xsd:enumeration value="vecmap"/>
                <xsd:enumeration value="heavy"/>
                <xsd:enumeration value="direct"/>
                <xsd:enumeration value="geom"/>
                <xsd:enumeration value="disper"/>
                <xsd:enumeration value="isomor"/>
              </xsd:restriction>
            </xsd:simpleType>
          </xsd:element>
          <xsd:element name="solution_primary" minOccurs="0" maxOccurs="1" nillable="true">
            <xsd:annotation>
              <xsd:documentation xml:lang="en">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. ***</xsd:documentation>
            </xsd:annotation>
            <xsd:simpleType>
              <xsd:restriction base="xsd:string">
                <xsd:enumeration value="difmap"/>
                <xsd:enumeration value="vecmap"/>
                <xsd:enumeration value="heavy"/>
                <xsd:enumeration value="direct"/>
                <xsd:enumeration value="geom"/>
                <xsd:enumeration value="disper"/>
                <xsd:enumeration value="isomor"/>
              </xsd:restriction>
            </xsd:simpleType>
          </xsd:element>
          <xsd:element name="solution_secondary" minOccurs="0" maxOccurs="1" nillable="true">
            <xsd:annotation>
              <xsd:documentation xml:lang="en">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. ***</xsd:documentation>
            </xsd:annotation>
            <xsd:simpleType>
              <xsd:restriction base="xsd:string">
                <xsd:enumeration value="difmap"/>
                <xsd:enumeration value="vecmap"/>
                <xsd:enumeration value="heavy"/>
                <xsd:enumeration value="direct"/>
                <xsd:enumeration value="geom"/>
                <xsd:enumeration value="disper"/>
                <xsd:enumeration value="isomor"/>
              </xsd:restriction>
            </xsd:simpleType>
          </xsd:element>
          <xsd:element name="special_details" minOccurs="0" maxOccurs="1" nillable="true" type="xsd:string">
            <xsd:annotation>
              <xsd:documentation xml:lang="en">Additional information about the atomic coordinates not coded elsewhere in the CIF.</xsd:documentation>
            </xsd:annotation>
          </xsd:element>
        </xsd:all>
        <xsd:attribute name="entry_id" use="required" type="xsd:string">
          <xsd:annotation>
            <xsd:documentation xml:lang="en">This data item is a pointer to attribute id in category entry in the ENTRY category.</xsd:documentation>
          </xsd:annotation>
        </xsd:attribute>
      </xsd:complexType>
    </xsd:element>
  </xsd:sequence>
</xsd:complexType>