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Item _atom_site.id


Description 

              The value of _atom_site.id must uniquely identify a record in the
               ATOM_SITE list.

               Note that this item need not be a number; it can be any unique
               identifier.

               This data item was introduced to provide compatibility between
               small-molecule and macromolecular CIFs. In a small-molecule
               CIF, _atom_site_label is the identifier for the atom. In a
               macromolecular CIF, the atom identifier is the aggregate of
               _atom_site.label_alt_id, _atom_site.label_asym_id,
               _atom_site.label_atom_id, _atom_site.label_comp_id and
               _atom_site.label_seq_id. For the two types of files to be
               compatible, a formal identifier for the category had to be
               introduced that was independent of the different modes of
               identifying the atoms. For compatibility with older CIFs,
               _atom_site_label is aliased to _atom_site.id.

Category

atom_site

Item Examples


Example 1: 

5

Example 2: 

C12

Example 3: 

Ca3g28

Example 4: 

Fe3+17

Example 5: 

H*251

Example 6: 

boron2a

Example 7: 

C_a_phe_83_a_0

Example 8: 

Zn_Zn_301_A_0

Mandatory Code

yes

Data Type Code

code

Alias Names

Alias Name Dictionary Version
_atom_site_label cif_core.dic 2.0.1

Child Items

 

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