Core dictionary (coreCIF) version 2.3.1
Category CHEMICAL_CONN_BOND
Name:'_chemical_conn_bond_[]'
Definition:
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
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Type: null
Category: category_overview
