Tag category Chem_comp_atom
Key tags (columns):
Tags in table Chem_comp_atom:
| Tag | Description | data type | Mandatory |
|---|---|---|---|
| Align | Determines which column the atom name appears within the PDB coordinate files. The possible values are 0 or 1. | int | |
| Alt_atom_ID | An alternative identifier for the atom. This data item would be used in cases where alternative nomenclatures exist for labelling atoms in a group. | atcode | |
| Aromatic_flag | A flag indicating an aromatic atom. | yes_no | |
| Atom_ID | The value of _chem_comp_atom.atom_ID must uniquely identify each atom in each monomer in the CHEM_COMP_ATOM list. | atcode | yes |
| Auth_atom_ID | An alternative identifier for Atom_ID that may be provided by an author in order to match that used in the publication that describes the experimental data. | code | |
| BMRB_code | A code assigned to the atom by BMRB that is unique within the chemical compound. | atcode | |
| Charge | The net integer charge assigned to this atom. This is the formal charge assignment normally found in chemical diagrams. | code | |
| Chirality | The chiral or prochiral characteristic of the atom. | code | |
| Comp_ID | Pointer to '_Chem_comp.ID' | code | yes |
| Details | Text providing additional information about the atom. | text | |
| Drawing_2D_coord_x | X coordinate of a data point in a two-dimensional drawing of the chemical compound. | float | |
| Drawing_2D_coord_y | Y coordinate of a data point in a two-dimensional drawing of the chemical compound. | float | |
| Entry_ID | Pointer to '_Entry.ID' | code | yes |
| Ionizable | A code indicating the potential for the atom to be in an ionized state. | yes_no | |
| Isotope_number | Mass number assigned to the atom. | int | |
| Leaving_atom_flag | A flag indicating a leaving atom. | yes_no | |
| Model_Cartn_x | X coordinate in a Cartesian system for an atom in the chemical compound. | float | |
| Model_Cartn_x_esd | The standard uncertainty (estimated standard deviation) of _chem_comp_atom.model_Cartn_x. | float | |
| Model_Cartn_x_ideal | Computed idealized coordinates x component of the vector (in Angstroms) | float | |
| Model_Cartn_y | Y coordinate in a Cartesian system for an atom in the chemical compound. | float | |
| Model_Cartn_y_esd | The standard uncertainty (estimated standard deviation) of _chem_comp_atom.model_Cartn_y. | float | |
| Model_Cartn_y_ideal | Computed idealized coordinates y component of the vector (in Angstroms) | float | |
| Model_Cartn_z | Z coordinate in a Cartesian system for an atom in the chemical compound. | float | |
| Model_Cartn_z_esd | The standard uncertainty (estimated standard deviation) of _chem_comp_atom.model_Cartn_z. | float | |
| Model_Cartn_z_ideal | Computed idealized coordinates z component of the vector (in Angstroms) | float | |
| Oxidation_number | The oxidation number for the atom. | code | |
| Partial_charge | The partial charge assigned to this atom. | float | |
| PDB_atom_ID | Name given to the atom by the PDB. | atcode | |
| PDBX_ordinal | Ordinal index for the chemical component atom list. | int | |
| Sf_ID | Pointer to '_Chem_comp.Sf_ID' | int | yes |
| Stereo_config | The chiral configuration of the atom that is a chiral center. | ucode | |
| Substruct_code | This data item assigns the atom to a substructure of the component if appropriate. | ucode | |
| Type_symbol | The IUPAC symbol used for the atom (H; C; P; O; S). | code | yes |
| Unpaired_electron_number | The number of unpaired electrons on the atom. | int | |