# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 11:03:22 2022
#   Inital geometry file: a 46 line input string
#   Ligand name: benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccccc1
#
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
 BEZ  BEZ  'benzoic acid             '  ligand  14  9  .  2022-03-15  2022-03-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_BEZ
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
 BEZ  C   C  C      0   0.392  -7.8598  -21.9950  15.0525
 BEZ  O1  O  O      0  -0.588  -8.8397  -22.1202  15.8123
 BEZ  O2  O  OC    -1  -0.588  -6.8342  -21.3176  15.2551
 BEZ  C1  C  CR6    0  -0.095  -7.9221  -22.7563  13.7299
 BEZ  C2  C  CR16   0  -0.289  -6.8949  -22.6500  12.7938
 BEZ  C3  C  CR16   0  -0.245  -6.9510  -23.3399  11.5900
 BEZ  C4  C  CR16   0  -0.264  -8.0395  -24.1548  11.3039
 BEZ  C5  C  CR16   0  -0.243  -9.0685  -24.2722  12.2298
 BEZ  C6  C  CR16   0  -0.291  -9.0082  -23.5758  13.4295
 BEZ  H2  H  HCR6   0   0.238  -6.0443  -22.0177  13.0120
 BEZ  H3  H  HCR6   0   0.244  -6.1448  -23.2425  10.8734
 BEZ  H4  H  HCR6   0   0.248  -8.0849  -24.6953  10.3667
 BEZ  H5  H  HCR6   0   0.244  -9.9192  -24.9072  12.0156
 BEZ  H6  H  HCR6   0   0.238  -9.8131  -23.6722  14.1459

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
 BEZ  C   O1  deloc     1.246  0.020  1.246
 BEZ  C   O2  deloc     1.246  0.020  1.246
 BEZ  C   C1  single    1.527  0.020  1.527
 BEZ  C1  C2  aromatic  1.394  0.020  1.394
 BEZ  C1  C6  aromatic  1.393  0.020  1.393
 BEZ  C2  C3  aromatic  1.389  0.020  1.389
 BEZ  C2  H2  single    0.930  0.020  1.080
 BEZ  C3  C4  aromatic  1.389  0.020  1.389
 BEZ  C3  H3  single    0.930  0.020  1.080
 BEZ  C4  C5  aromatic  1.389  0.020  1.389
 BEZ  C4  H4  single    0.930  0.020  1.080
 BEZ  C5  C6  aromatic  1.388  0.020  1.388
 BEZ  C5  H5  single    0.930  0.020  1.080
 BEZ  C6  H6  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
 BEZ  C1  C   O2  116.45  3.000
 BEZ  C1  C   O1  116.48  3.000
 BEZ  O2  C   O1  127.07  3.000
 BEZ  C6  C1  C2  118.33  3.000
 BEZ  C6  C1  C   120.77  3.000
 BEZ  C2  C1  C   120.90  3.000
 BEZ  H2  C2  C3  119.79  3.000
 BEZ  H2  C2  C1  119.24  3.000
 BEZ  C3  C2  C1  120.97  3.000
 BEZ  H3  C3  C4  119.97  3.000
 BEZ  H3  C3  C2  119.92  3.000
 BEZ  C4  C3  C2  120.10  3.000
 BEZ  H4  C4  C5  120.24  3.000
 BEZ  H4  C4  C3  120.25  3.000
 BEZ  C5  C4  C3  119.50  3.000
 BEZ  H5  C5  C6  119.94  3.000
 BEZ  H5  C5  C4  119.97  3.000
 BEZ  C6  C5  C4  120.09  3.000
 BEZ  H6  C6  C5  119.68  3.000
 BEZ  H6  C6  C1  119.31  3.000
 BEZ  C5  C6  C1  121.01  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
 BEZ  CONST_01  C4  C3  C2  C1    0.00   0.0  0
 BEZ  CONST_02  C4  C5  C6  C1    0.00   0.0  0
 BEZ  CONST_03  C5  C6  C1  C2    0.00   0.0  0
 BEZ  CONST_04  C5  C4  C3  C2    0.00   0.0  0
 BEZ  CONST_05  C6  C1  C2  C3    0.00   0.0  0
 BEZ  CONST_06  C6  C5  C4  C3    0.00   0.0  0
 BEZ  CONST_07  C3  C2  C1  C   180.00   0.0  0
 BEZ  CONST_08  C5  C6  C1  C   180.00   0.0  0
 BEZ  CONST_09  H3  C3  C2  C1  180.00   0.0  0
 BEZ  CONST_10  H5  C5  C6  C1  180.00   0.0  0
 BEZ  CONST_11  H6  C6  C1  C2  180.00   0.0  0
 BEZ  CONST_12  H4  C4  C3  C2  180.00   0.0  0
 BEZ  CONST_13  H2  C2  C3  C4  180.00   0.0  0
 BEZ  Var_01    C2  C1  C   O1  178.04  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
 BEZ  plan-1  C   0.020
 BEZ  plan-1  C1  0.020
 BEZ  plan-1  C2  0.020
 BEZ  plan-1  C3  0.020
 BEZ  plan-1  C4  0.020
 BEZ  plan-1  C5  0.020
 BEZ  plan-1  C6  0.020
 BEZ  plan-1  H2  0.020
 BEZ  plan-1  H3  0.020
 BEZ  plan-1  H4  0.020
 BEZ  plan-1  H5  0.020
 BEZ  plan-1  H6  0.020
 BEZ  plan-2  C   0.020
 BEZ  plan-2  O1  0.020
 BEZ  plan-2  O2  0.020
 BEZ  plan-2  C1  0.020

