International
Tables for
Crystallography
Volume G
Definition and exchange of crystallographic data
Edited by S. R. Hall and B. McMahon

International Tables for Crystallography (2006). Vol. G, ch. 3.6, pp. 176-178

Section 3.6.7.4. Molecular or packing geometry

P. M. D. Fitzgerald,a* J. D. Westbrook,b P. E. Bourne,c B. McMahon,d K. D. Watenpaughe and H. M. Bermanf

aMerck Research Laboratories, Rahway, New Jersey, USA,bProtein Data Bank, Research Collaboratory for Structural Bioinformatics, Rutgers, The State University of New Jersey, Department of Chemistry and Chemical Biology, 610 Taylor Road, Piscataway, New Jersey, USA,cResearch Collaboratory for Structural Bioinformatics, San Diego Supercomputer Center, University of California, San Diego, 9500 Gilman Drive, La Jolla, CA 92093-0537, USA,dInternational Union of Crystallography, 5 Abbey Square, Chester CH1 2HU, England,eretired; formerly Structural, Analytical and Medicinal Chemistry, Pharmacia Corporation, Kalamazoo, Michigan, USA, and fProtein Data Bank, Research Collaboratory for Structural Bioinformatics, Rutgers, The State University of New Jersey, Department of Chemistry and Chemical Biology, 610 Taylor Road, Piscataway, New Jersey, USA
Correspondence e-mail:  paula_fitzgerald@merck.com

3.6.7.4. Molecular or packing geometry

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The categories describing geometry are as follows:

GEOM group
 GEOM
 GEOM_ANGLE
 GEOM_BOND
 GEOM_CONTACT
 GEOM_HBOND
 GEOM_TORSION

The categories within the GEOM group are used in the core CIF dictionary to describe the geometry of the model that results from the structure determination, and can be used to select values that will be published in a report describing the structure. The complexity of macromolecular structures means that a different approach to presenting the results of a structure determination is needed. The STRUCT family of categories was created to meet this need. The GEOM categories are retained in the mmCIF dictionary, but only for consistency with the core CIF dictionary.

The data items in the categories in the GEOM group are:

(a) GEOM [Scheme scheme133]

(b) GEOM_ANGLE [Scheme scheme134]

(c) GEOM_BOND [Scheme scheme135]

(d) GEOM_CONTACT [Scheme scheme136]

(e) GEOM_HBOND [Scheme scheme137]

(f) GEOM_TORSION [Scheme scheme138]

The bullet ([\bullet]) indicates a category key. Where multiple items within a category are marked with a bullet, they must be taken together to form a compound key. The arrow ([\rightarrow]) is a reference to a parent data item. Items in italics have aliases in the core CIF dictionary formed by changing the full stop (.) to an underscore (_) except where indicated by the [\sim] symbol. Data items marked with a plus (+) have companion data names for the standard uncertainty in the reported value, formed by appending the string _esd to the data name listed.








































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