Crystallographic Information Framework

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Index

Macromolecular dictionary (mmCIF) version 2.0.09

Category GEOM_ANGLE

Name:
'geom_angle'

Description:

   Data items in the GEOM_ANGLE category record details about the
   bond angles as calculated from the contents
   of the ATOM, CELL and SYMMETRY data.

Example:

Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277]. 
 
    loop_
    _geom_angle.atom_site_id_1
    _geom_angle.atom_site_id_2
    _geom_angle.atom_site_id_3
    _geom_angle.value
    _geom_angle.value_esd
    _geom_angle.site_symmetry_1
    _geom_angle.site_symmetry_2
    _geom_angle.site_symmetry_3
    _geom_angle.publ_flag
     C2  O1  C5   111.6  0.2  1_555  1_555  1_555  yes
     O1  C2  C3   110.9  0.2  1_555  1_555  1_555  yes
     O1  C2  O21  122.2  0.3  1_555  1_555  1_555  yes
     C3  C2  O21  127.0  0.3  1_555  1_555  1_555  yes
     C2  C3  N4   101.3  0.2  1_555  1_555  1_555  yes
     C2  C3  C31  111.3  0.2  1_555  1_555  1_555  yes
     C2  C3  H3   107    1    1_555  1_555  1_555  no
     N4  C3  C31  116.7  0.2  1_555  1_555  1_555  yes
    # - - - - data truncated for brevity - - - -


Category groups:
    inclusive_group
    geom_group
Category keys:
    _geom_angle.atom_site_id_1
    _geom_angle.atom_site_id_2
    _geom_angle.atom_site_id_3
    _geom_angle.site_symmetry_1
    _geom_angle.site_symmetry_2
    _geom_angle.site_symmetry_3

Mandatory category: no


International Tables for Crystallography

Volume G: Definition and exchange of crystallographic data

First online edition (2006)

Edited by S. R. Hall and B. McMahon

An essential guide and reference to CIF for programmers, data managers handling crystal-structure information and practising crystallographers.