Crystallographic Information Framework

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Index

Macromolecular dictionary (mmCIF) version 2.0.09

Category CHEMICAL_CONN_BOND

Name:
'chemical_conn_bond'

Description:

   Data items in the CHEMICAL_CONN_BOND category would not, in
   general, be used in a macromolecular CIF. See instead the
   ENTITY data items.

   Data items in the CHEMICAL_CONN_ATOM and CHEMICAL_CONN_BOND
   categories record details about the two-dimensional (2D)
   chemical structure of the molecular species. They allow a
   2D chemical diagram to be reconstructed for use in a
   publication or in a database search for structural and
   substructural relationships.

   The CHEMICAL_CONN_BOND data items specify the connections
   between the atoms in the CHEMICAL_CONN_ATOM list and the nature
   of the chemical bond between these atoms.

Example:

Example 1 - based on data set DPTD of Yamin, Suwandi, Fun, Sivakumar & bin Shawkataly [Acta Cryst. (1996), C52, 951-953]. 
 
    loop_
    _chemical_conn_bond.atom_1
    _chemical_conn_bond.atom_2
    _chemical_conn_bond.type
       4     1     doub     4     3     sing
       4     2     sing     5     3     sing
       6     5     sing     7     6     sing
       8     7     sing     8     3     sing
       10    2     sing     12    9     doub
       12    11    sing     12    10    sing
       13    11    sing     14    13    sing
       15    14    sing     16    15    sing
       16    11    sing     17    5     sing
       18    5     sing     19    6     sing
       20    6     sing     21    7     sing
       22    7     sing     23    8     sing
       24    8     sing     25    13    sing
       26    13    sing     27    14    sing
       28    14    sing     29    15    sing
       30    15    sing     31    16    sing
       32    16    sing


Category groups:
    inclusive_group
    chemical_group
Category keys:
    _chemical_conn_bond.atom_1
    _chemical_conn_bond.atom_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.