XmlmmCIF equivalent: chem_comp_chir
Data items in the CHEM_COMP_CHIR category provide detail about
the chiral centers in a chemical component. The atoms bonded
to the chiral atom are specified in the CHEM_COMP_CHIR_ATOM
category.
XmlmmCIF equivalent: chem_comp_chir/atom_config
The chiral configuration of the atom that is a chiral center.
XmlmmCIF equivalent: chem_comp_chir/atom_id
The id of the atom that is a chiral center.
This data item is a pointer to _chem_comp_atom.atom_id in the
CHEM_COMP_ATOM category.
XmlmmCIF equivalent: chem_comp_chir/number_atoms_all
The total number of atoms bonded to the atom specified by
_chem_comp_chir.atom_id.
XmlmmCIF equivalent: chem_comp_chir/number_atoms_nh
The number of non-hydrogen atoms bonded to the atom specified by
_chem_comp_chir.atom_id.
XmlmmCIF equivalent: chem_comp_chir/volume_flag
A flag to indicate whether a chiral volume should match the
standard value in both magnitude and sign, or in magnitude only.
XmlmmCIF equivalent: chem_comp_chir/volume_three
The chiral volume, V(c), for chiral centers 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
_chem_comp_chir.atom_id to the first atom in the
CHEM_COMP_CHIR_ATOM list
V2 = the vector distance from the atom specified by
_chem_comp_chir.atom_id to the second atom in the
CHEM_COMP_CHIR_ATOM list
V3 = the vector distance from the atom specified by
_chem_comp_chir.atom_id to the third atom in the
CHEM_COMP_CHIR_ATOM list
* = the vector dot product
X = the vector cross product
XmlmmCIF equivalent: chem_comp_chir/volume_three_esd
The estimated standard deviation of
_chem_comp_chir.volume_three.
XmlmmCIF equivalent: chem_comp_chir/comp_id
This data item is a pointer to _chem_comp.id in the CHEM_COMP
category.
XmlmmCIF equivalent: chem_comp_chir/id
The value of _chem_comp_chir.id must uniquely identify a record
in the CHEM_COMP_CHIR list.