Category chemical_conn_atom
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Category Description
Data items in the CHEMICAL_CONN_ATOM 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_ATOM data items provide information about the
chemical properties of the atoms in the structure. In cases
where crystallographic and molecular symmetry elements coincide
they must also contain symmetry-generated atoms, so that the
CHEMICAL_CONN_ATOM and CHEMICAL_CONN_BOND data items will always
describe a complete chemical entity.
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_atom.number
_chemical_conn_atom.type_symbol
_chemical_conn_atom.display_x
_chemical_conn_atom.display_y
_chemical_conn_atom.NCA
_chemical_conn_atom.NH
1 S .39 .81 1 0
2 S .39 .96 2 0
3 N .14 .88 3 0
4 C .33 .88 3 0
5 C .11 .96 2 2
6 C .03 .96 2 2
7 C .03 .80 2 2
8 C .11 .80 2 2
9 S .54 .81 1 0
10 S .54 .96 2 0
11 N .80 .88 3 0
12 C .60 .88 3 0
13 C .84 .96 2 2
14 C .91 .96 2 2
15 C .91 .80 2 2
16 C .84 .80 2 2
Key Category Items
Items in Category chemical_conn_atom
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This HTML dictionary was created using the
CIFLIB C Language Application Program Interface
at the
Nucleic Acid Database Project
Rutgers University, Department of Chemistry
New Brunswick, New Jersey
ndbadmin@ndbserver.rutgers.edu