Macromolecular dictionary (mmCIF) version 2.0.09
Category GEOM_HBOND
Name:'geom_hbond'
Description:
Data items in the GEOM_HBOND category record details about hydrogen bonds as calculated from the contents of the ATOM, CELL and SYMMETRY data.Example:
Example 1 - based on C~14~H~13~ClN~2~O.H~2~O, reported by Palmer,
Puddle & Lisgarten [Acta Cryst. (1993), C49, 1777-1779].
loop_ _geom_hbond.atom_site_id_D _geom_hbond.atom_site_id_H _geom_hbond.atom_site_id_A _geom_hbond.dist_DH _geom_hbond.dist_HA _geom_hbond.dist_DA _geom_hbond.angle_DHA _geom_hbond.publ_flag N6 HN6 OW 0.888 1.921 2.801 169.6 yes OW HO2 O7 0.917 1.923 2.793 153.5 yes OW HO1 N10 0.894 1.886 2.842 179.7 yes |
Category groups:
inclusive_group
geom_group
Category keys:
_geom_hbond.atom_site_id_A
_geom_hbond.atom_site_id_D
_geom_hbond.atom_site_id_H
_geom_hbond.site_symmetry_A
_geom_hbond.site_symmetry_D
_geom_hbond.site_symmetry_H
Mandatory category: no