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Category geom_hbond

Category 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.

Category Examples

Example 1:

    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

Key Category Items

Items in Category geom_hbond

Item Name	Mandatory Code
_geom_hbond.angle_DHA	no
_geom_hbond.angle_DHA_esd	no
_geom_hbond.atom_site_auth_asym_id_A	no
_geom_hbond.atom_site_auth_asym_id_D	no
_geom_hbond.atom_site_auth_asym_id_H	no
_geom_hbond.atom_site_auth_atom_id_A	no
_geom_hbond.atom_site_auth_atom_id_D	no
_geom_hbond.atom_site_auth_atom_id_H	no
_geom_hbond.atom_site_auth_comp_id_A	no
_geom_hbond.atom_site_auth_comp_id_D	no
_geom_hbond.atom_site_auth_comp_id_H	no
_geom_hbond.atom_site_auth_seq_id_A	no
_geom_hbond.atom_site_auth_seq_id_D	no
_geom_hbond.atom_site_auth_seq_id_H	no
_geom_hbond.atom_site_id_A	yes
_geom_hbond.atom_site_id_D	yes
_geom_hbond.atom_site_id_H	yes
_geom_hbond.atom_site_label_alt_id_A	no
_geom_hbond.atom_site_label_alt_id_D	no
_geom_hbond.atom_site_label_alt_id_H	no
_geom_hbond.atom_site_label_asym_id_A	no
_geom_hbond.atom_site_label_asym_id_D	no
_geom_hbond.atom_site_label_asym_id_H	no
_geom_hbond.atom_site_label_atom_id_A	no
_geom_hbond.atom_site_label_atom_id_D	no
_geom_hbond.atom_site_label_atom_id_H	no
_geom_hbond.atom_site_label_comp_id_A	no
_geom_hbond.atom_site_label_comp_id_D	no
_geom_hbond.atom_site_label_comp_id_H	no
_geom_hbond.atom_site_label_seq_id_A	no
_geom_hbond.atom_site_label_seq_id_D	no
_geom_hbond.atom_site_label_seq_id_H	no
_geom_hbond.dist_DA	no
_geom_hbond.dist_DA_esd	no
_geom_hbond.dist_DH	no
_geom_hbond.dist_DH_esd	no
_geom_hbond.dist_HA	no
_geom_hbond.dist_HA_esd	no
_geom_hbond.publ_flag	no
_geom_hbond.site_symmetry_A	yes
_geom_hbond.site_symmetry_D	yes
_geom_hbond.site_symmetry_H	yes


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