Category chemical_conn_bond
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Category 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 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.
Category Examples
Example 1:
Example 1 - based on data set DPTD of Yamin, Suwandi, Fun, Sivakumar &
bin Shawkataly [(1996). Acta Cryst. 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
Key Category Items
Items in Category chemical_conn_bond
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This HTML dictionary was created using the
CIFLIB C Language Application Program Interface
at the
Resource Collaboratory for Structural Bioinformatics
Rutgers University, Department of Chemistry
New Brunswick, New Jersey
help@rcsb.rutgers.edu