Crystallographic Information Framework

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Index

Macromolecular dictionary (mmCIF) version 2.0.09

Category GEOM_BOND

Name:
'geom_bond'

Description:

   Data items in the GEOM_BOND category record details about
   the bond lengths 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_bond.atom_site_id_1
    _geom_bond.atom_site_id_2
    _geom_bond.dist
    _geom_bond.dist_esd
    _geom_bond.site_symmetry_1
    _geom_bond.site_symmetry_2
    _geom_bond.publ_flag
      O1  C2   1.342  0.004  1_555  1_555  yes
      O1  C5   1.439  0.003  1_555  1_555  yes
      C2  C3   1.512  0.004  1_555  1_555  yes
      C2  O21  1.199  0.004  1_555  1_555  yes
      C3  N4   1.465  0.003  1_555  1_555  yes
      C3  C31  1.537  0.004  1_555  1_555  yes
      C3  H3   1.00   0.03   1_555  1_555  no
      N4  C5   1.472  0.003  1_555  1_555  yes
    # - - - - data truncated for brevity - - - -


Category groups:
    inclusive_group
    geom_group
Category keys:
    _geom_bond.atom_site_id_1
    _geom_bond.atom_site_id_2
    _geom_bond.site_symmetry_1
    _geom_bond.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.