Data Category chemical_conn_atom
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General 
- Category name
- chemical_conn_atom
- Required in PDB entries
- no
- Category group membership
- chemical_group
- Used in current PDB entries
- No
Category Relationship Diagrams 
View full category relationship diagram including all dictionary data categories
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 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_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 Example
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
