data_BNZ # _chem_comp.id BNZ _chem_comp.name BENZENE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 78.112 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BNZ _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1A7Z _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal BNZ C1 C1 C 0 1 Y N N 4.570 21.971 1.549 0.675 -1.206 -0.000 C1 BNZ 1 BNZ C2 C2 C 0 1 Y N N 3.941 23.164 1.882 -0.707 -1.188 0.000 C2 BNZ 2 BNZ C3 C3 C 0 1 Y N N 4.662 24.352 1.889 -1.382 0.019 -0.000 C3 BNZ 3 BNZ C4 C4 C 0 1 Y N N 6.026 24.319 1.587 -0.675 1.206 -0.000 C4 BNZ 4 BNZ C5 C5 C 0 1 Y N N 6.643 23.128 1.254 0.707 1.188 0.001 C5 BNZ 5 BNZ C6 C6 C 0 1 Y N N 5.908 21.952 1.218 1.382 -0.019 -0.001 C6 BNZ 6 BNZ H1 H1 H 0 1 N N N 4.006 21.050 1.549 1.202 -2.149 0.004 H1 BNZ 7 BNZ H2 H2 H 0 1 N N N 2.891 23.168 2.136 -1.260 -2.115 0.000 H2 BNZ 8 BNZ H3 H3 H 0 1 N N N 4.175 25.287 2.124 -2.462 0.034 -0.001 H3 BNZ 9 BNZ H4 H4 H 0 1 N N N 6.603 25.232 1.614 -1.202 2.149 -0.001 H4 BNZ 10 BNZ H5 H5 H 0 1 N N N 7.698 23.113 1.022 1.260 2.115 -0.000 H5 BNZ 11 BNZ H6 H6 H 0 1 N N N 6.382 21.025 0.932 2.462 -0.034 -0.001 H6 BNZ 12 # 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.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal BNZ C1 C2 DOUB Y N 1 BNZ C1 C6 SING Y N 2 BNZ C1 H1 SING N N 3 BNZ C2 C3 SING Y N 4 BNZ C2 H2 SING N N 5 BNZ C3 C4 DOUB Y N 6 BNZ C3 H3 SING N N 7 BNZ C4 C5 SING Y N 8 BNZ C4 H4 SING N N 9 BNZ C5 C6 DOUB Y N 10 BNZ C5 H5 SING N N 11 BNZ C6 H6 SING N N 12 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor BNZ SMILES ACDLabs 11.02 c1ccccc1 BNZ SMILES_CANONICAL CACTVS 3.352 c1ccccc1 BNZ SMILES CACTVS 3.352 c1ccccc1 BNZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 c1ccccc1 BNZ SMILES "OpenEye OEToolkits" 1.7.0 c1ccccc1 BNZ InChI InChI 1.03 InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H BNZ InChIKey InChI 1.03 UHOVQNZJYSORNB-UHFFFAOYSA-N # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier BNZ "SYSTEMATIC NAME" ACDLabs 11.02 benzene BNZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 benzene # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BNZ "Create component" 1999-07-08 RCSB BNZ "Modify descriptor" 2011-06-04 RCSB #