Crystallographic Information Framework

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Index

Macromolecular dictionary (mmCIF) version 2.0.09

Category GEOM

Name:
'geom'

Description:

   Data items in the GEOM and related (GEOM_ANGLE,
   GEOM_BOND, GEOM_CONTACT, GEOM_HBOND and GEOM_TORSION)
   categories record details about the molecular
   geometry as calculated from the contents of the ATOM, CELL
   and SYMMETRY data.

   Geometry data are therefore redundant, in that they can be
   calculated from other more fundamental quantities in the data
   block. However, they provide a check on the correctness of
   both sets of data and enable the most important geometric data
   to be identified for publication by setting the appropriate
   publication flag.

Category groups:
    inclusive_group
    geom_group
Category key:
    _geom.entry_id

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.