# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 09:08:11 2022
#   Inital geometry file: a 63 line input string
#   Ligand name: 4-oxo-4H-1-benzopyran-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)C1=CC(=O)c2ccccc2O1
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 AO7  AO7  '4-oxo-4H-1-benzopyran-2-carboxylic acid'  ligand  19  14  .  2022-03-11  2022-03-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_AO7
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 AO7  C11   C  C      0   0.397   2.8473   0.3828  -0.0017
 AO7  C01   C  CR16   0  -0.327  -1.6434   1.8550   0.0393
 AO7  C02   C  CR16   0  -0.248  -3.0094   1.6694   0.0600
 AO7  C03   C  CR16   0  -0.248  -3.5568   0.3824   0.0822
 AO7  C04   C  CR16   0  -0.291  -2.7258  -0.7156   0.0830
 AO7  C05   C  CR66   0  -0.132  -1.3353  -0.5557   0.0621
 AO7  C06   C  CR66   0   0.361  -0.8128   0.7356   0.0407
 AO7  C07   C  CR6    0   0.451  -0.4224  -1.7060   0.0615
 AO7  C08   C  CR16   0  -0.490   0.9763  -1.3435   0.0395
 AO7  C09   C  CR6    0   0.194   1.3791  -0.0579   0.0213
 AO7  O10   O  O      0  -0.441   0.5169   0.9645   0.0209
 AO7  O12   O  O      0  -0.567   3.6720  -0.5428   0.0125
 AO7  O13   O  OC    -1  -0.574   3.0400   1.6046  -0.0323
 AO7  H011  H  HCR6   0   0.281  -1.2125   2.8478   0.0215
 AO7  H021  H  HCR6   0   0.274  -3.6629   2.5315   0.0587
 AO7  H031  H  HCR6   0   0.266  -4.6304   0.2539   0.0987
 AO7  H041  H  HCR6   0   0.268  -3.1369  -1.7163   0.1004
 AO7  H081  H  HCR6   0   0.273   1.7265  -2.1207   0.0389
 AO7  O14   O  O      0  -0.449  -0.8231  -2.8639   0.0789

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 AO7  C11  O12   deloc     1.240  0.020  1.240
 AO7  C11  O13   deloc     1.237  0.020  1.237
 AO7  C01  C02   aromatic  1.379  0.020  1.379
 AO7  C01  C06   aromatic  1.394  0.020  1.394
 AO7  C02  C03   aromatic  1.399  0.020  1.399
 AO7  C03  C04   aromatic  1.377  0.020  1.377
 AO7  C04  C05   aromatic  1.400  0.020  1.400
 AO7  C05  C06   aromatic  1.393  0.020  1.393
 AO7  C05  C07   single    1.469  0.020  1.469
 AO7  C06  O10   single    1.349  0.020  1.349
 AO7  C07  C08   single    1.445  0.020  1.445
 AO7  C07  O14   double    1.225  0.020  1.225
 AO7  C08  C09   double    1.347  0.020  1.347
 AO7  C09  O10   single    1.337  0.020  1.337
 AO7  C09  C11   single    1.533  0.020  1.533
 AO7  C01  H011  single    0.930  0.020  1.080
 AO7  C02  H021  single    0.930  0.020  1.080
 AO7  C03  H031  single    0.930  0.020  1.080
 AO7  C04  H041  single    0.930  0.020  1.080
 AO7  C08  H081  single    0.930  0.020  1.080

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 AO7  O13   C11  O12  129.34  3.000
 AO7  O13   C11  C09  115.68  3.000
 AO7  O12   C11  C09  114.98  3.000
 AO7  H011  C01  C06  119.96  3.000
 AO7  H011  C01  C02  121.21  3.000
 AO7  C06   C01  C02  118.83  3.000
 AO7  H021  C02  C03  119.79  3.000
 AO7  H021  C02  C01  119.43  3.000
 AO7  C03   C02  C01  120.79  3.000
 AO7  H031  C03  C04  120.29  3.000
 AO7  H031  C03  C02  119.88  3.000
 AO7  C04   C03  C02  119.84  3.000
 AO7  H041  C04  C05  118.91  3.000
 AO7  H041  C04  C03  120.54  3.000
 AO7  C05   C04  C03  120.55  3.000
 AO7  C07   C05  C06  119.53  3.000
 AO7  C07   C05  C04  121.87  3.000
 AO7  C06   C05  C04  118.60  3.000
 AO7  O10   C06  C05  121.80  3.000
 AO7  O10   C06  C01  116.80  3.000
 AO7  C05   C06  C01  121.40  3.000
 AO7  O14   C07  C08  123.62  3.000
 AO7  O14   C07  C05  122.47  3.000
 AO7  C08   C07  C05  113.90  3.000
 AO7  H081  C08  C09  118.61  3.000
 AO7  H081  C08  C07  119.46  3.000
 AO7  C09   C08  C07  121.93  3.000
 AO7  O10   C09  C08  122.46  3.000
 AO7  O10   C09  C11  113.43  3.000
 AO7  C08   C09  C11  124.11  3.000
 AO7  C09   O10  C06  120.37  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 AO7  CONST_01  C04   C03  C02  C01     0.00   0.0  0
 AO7  CONST_02  C04   C05  C06  C01     0.00   0.0  0
 AO7  CONST_03  C05   C06  C01  C02     0.00   0.0  0
 AO7  CONST_04  C05   C04  C03  C02     0.00   0.0  0
 AO7  CONST_05  C06   C01  C02  C03     0.00   0.0  0
 AO7  CONST_06  C06   C05  C04  C03     0.00   0.0  0
 AO7  CONST_07  H031  C03  C02  C01   180.00   0.0  0
 AO7  CONST_08  H041  C04  C03  C02   180.00   0.0  0
 AO7  CONST_09  H011  C01  C02  C03   180.00   0.0  0
 AO7  CONST_10  H021  C02  C03  C04   180.00   0.0  0
 AO7  Var_01    C08   C07  C05  C04  -179.95  30.0  1
 AO7  Var_02    C09   C08  C07  C05    -0.01  30.0  1
 AO7  Var_03    C08   C09  O10  C06     0.08  30.0  1
 AO7  Var_04    O10   C09  C08  C07    -0.07  30.0  1
 AO7  Var_05    O12   C11  C09  C08    -0.77  30.0  2

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 AO7  plan-1  C05   0.020
 AO7  plan-1  C07   0.020
 AO7  plan-1  C08   0.020
 AO7  plan-1  O14   0.020
 AO7  plan-2  C01   0.020
 AO7  plan-2  C02   0.020
 AO7  plan-2  C03   0.020
 AO7  plan-2  C04   0.020
 AO7  plan-2  C05   0.020
 AO7  plan-2  C06   0.020
 AO7  plan-2  C07   0.020
 AO7  plan-2  O10   0.020
 AO7  plan-2  H011  0.020
 AO7  plan-2  H021  0.020
 AO7  plan-2  H031  0.020
 AO7  plan-2  H041  0.020
 AO7  plan-3  C11   0.020
 AO7  plan-3  C09   0.020
 AO7  plan-3  O12   0.020
 AO7  plan-3  O13   0.020

