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

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Crystallographic Information Framework

Macromolecular dictionary (mmCIF) version 2.0.09

Category GEOM_HBOND

International Tables for Crystallography

Volume G: Definition and exchange of crystallographic data

Edited by S. R. Hall and B. McMahon

IUCrData