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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