CML element atomParity

Type Heirarchy
{http://www.w3.org/2001/XMLSchema}float (by extension) {http://www.xml-cml.org/schema/cml2/core}atomParity

Abstract	false (This can be used in an instance)
Nillable	false (Instance values cannot use xsi:nil)
Target Namespace	http://www.xml-cml.org/schema/cml2/core
Declared Namespaces	xmlns:val=http://www.w3.org/1999/XSL/TransformX xmlns:stm=http://www.xml-cml.org/schema/stmml xmlns:xsd=http://www.w3.org/2001/XMLSchema xmlns:xlink=http://www.w3.org/1999/xlink xmlns:cml=http://www.xml-cml.org/schema/cml2/core xmlns=http://www.xml-cml.org/schema/cml2/core

<xsd:element name="atomParity" id="el.atomParity">
    <xsd:annotation>
        <xsd:documentation>
            <div class="summary">The stereochemistry round an atom centre.</div>
            <div class="description">
                <p>
It follows the
convention of the MIF format, and uses 4 distinct atoms to define the
chirality. These can be any atoms (though they are normally bonded to
the current atom). There is no default order and the order is defined
by the atoms in the atomRefs4 attribute. If there are only 3 ligands, the
current atom should be included in the 4 atomRefs.
                </p>
                <p>
The value of the parity is a signed number. (It can only be zero if
two or more atoms are coincident or the configuration is planar). The
sign is the sign of the chiral volume created by the four atoms (a1, a2,
a3, a4):
                </p>
                <pre>
| 1 1 1 1 |
| x1 x2 x3 x4 |
| y1 y2 y3 y4 |
| z1 z2 z3 z4 |
                </pre>
                <p>Note that
                    <tt>atomParity</tt>
cannot be used with the *Array syntax for
atoms.
                </p>
            </div>
            <div class="example">
                <pre>
<cml title="atom parity example">
<atom id="a1">
<atomParity atomRefs4="a3 a5 a2 a9">1</atomParity>
</atom>
</cml>
                </pre>
            </div>
        </xsd:documentation>
    </xsd:annotation>
    <xsd:complexType>
        <xsd:simpleContent>
            <xsd:extension base="xsd:float">
                <xsd:attributeGroup ref="tit_id_conv_dictGroup"/>
                <xsd:attributeGroup ref="atomRefs4"/>
            </xsd:extension>
        </xsd:simpleContent>
    </xsd:complexType>
</xsd:element>

It follows the convention of the MIF format, and uses 4 distinct atoms to define the chirality. These can be any atoms (though they are normally bonded to the current atom). There is no default order and the order is defined by the atoms in the atomRefs4 attribute. If there are only 3 ligands, the current atom should be included in the 4 atomRefs.

The value of the parity is a signed number. (It can only be zero if two or more atoms are coincident or the configuration is planar). The sign is the sign of the chiral volume created by the four atoms (a1, a2, a3, a4):

       |  1  1  1  1 |
       | x1 x2 x3 x4 |
       | y1 y2 y3 y4 |
       | z1 z2 z3 z4 |

Note that atomParity cannot be used with the *Array syntax for atoms.

element {http://www.xml-cml.org/schema/cml2/core}atomParity

Source

Documentation