CHEM_COMP
group. This group of categories include the covalent geometry, stereochemistry,
and model cartesian coordinates for chemical components. Chemical components
may be monomers within a polymer entity or non-polymer entities.
Each component is labeled with an component identifier (_comp.id)
which appears at many levels in the description of structure and structural features
(e.g. _atom_site.label_comp_id, _entity_poly_seq.mon_id,
or _struct_conf.beg_label_comp_id). The categories which
describe chemical components are shown in the following diagram.
An abbreviated example of a component description for a non-polymer ligand component.
############### ## CHEM_COMP ## ############### _chem_comp.id 'DM2' _chem_comp.name 'ADRIAMYCIN' _chem_comp.type non-polymer _chem_comp.ndb_synonyms 'ADRIAMYCIN' _chem_comp.formula 'C27 H29 N1 O11' _chem_comp.number_atoms_all 68 _chem_comp.number_atoms_nh 39 _chem_comp.formula_weight 543.51 #################### ## CHEM_COMP_ATOM ## #################### loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.type_symbol _chem_comp_atom.model_cartn_x _chem_comp_atom.model_cartn_y _chem_comp_atom.model_cartn_z DM2 'C1' C 12.996 0.476 12.694 DM2 'C2' C 13.982 -0.225 13.183 DM2 'C3' C 12.482 0.165 11.515 # ....... Abbreviated ........... #################### ## CHEM_COMP_BOND ## #################### loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.value_dist _chem_comp_bond.value_dist_esd DM2 'C1' 'C2' sing 1.517 0.0210 DM2 'C2' 'C3' sing 1.445 0.0040 # ....... Abbreviated ...........[an error occurred while processing this directive]