Crystallographic Information Framework

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Index

Macromolecular dictionary (mmCIF) version 2.0.09

Category GEOM_CONTACT

Name:
'geom_contact'

Description:

   Data items in the GEOM_CONTACT category record details about
   interatomic contacts as calculated from the contents
   of the ATOM, CELL and SYMMETRY data.

Example:

Example 1 - based on data set CLPHO6 of Ferguson, Ruhl, McKervey & Browne [Acta Cryst. (1992), C48, 2262-2264]. 
 
    loop_
    _geom_contact.atom_site_id_1
    _geom_contact.atom_site_id_2
    _geom_contact.dist
    _geom_contact.dist_esd
    _geom_contact.site_symmetry_1
    _geom_contact.site_symmetry_2
    _geom_contact.publ_flag
     O(1)  O(2)     2.735  0.003  .  .  yes
     H(O1) O(2)     1.82      .   .  .  no


Category groups:
    inclusive_group
    geom_group
Category keys:
    _geom_contact.atom_site_id_1
    _geom_contact.atom_site_id_2
    _geom_contact.site_symmetry_1
    _geom_contact.site_symmetry_2

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.