# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 12:21:50 2020
#   Inital geometry file: a 72 line input string
#   Ligand name: 3-(2-fluorophenyl)benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1cccc(c1)c2ccccc2F
#
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
 WVV  WVV  '3-(2-fluorophenyl)benzoic acid'  ligand  24  16  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_WVV
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
 WVV  C    C  C      0   0.399   3.4132  -0.8585   0.3460
 WVV  O    O  O      0  -0.592   3.1181  -2.0098   0.7195
 WVV  C1   C  CR6    0  -0.080   2.2527   0.0517  -0.0420
 WVV  C10  C  CR16   0  -0.305   0.1140   1.7189  -0.7251
 WVV  C11  C  CR16   0  -0.232   1.4190   2.1784  -0.8214
 WVV  C12  C  CR16   0  -0.301   2.4810   1.3533  -0.4787
 WVV  C2   C  CR16   0  -0.345   0.9399  -0.4015   0.0416
 WVV  C3   C  CR6    0   0.111  -0.1375   0.4169  -0.2919
 WVV  C4   C  CR6    0  -0.141  -1.5141  -0.1165  -0.2130
 WVV  C5   C  CR6    0   0.512  -2.5272   0.5422   0.4733
 WVV  C6   C  CR16   0  -0.403  -3.8156   0.0534   0.5660
 WVV  C7   C  CR16   0  -0.249  -4.1202  -1.1521  -0.0497
 WVV  C8   C  CR16   0  -0.257  -3.1348  -1.8474  -0.7375
 WVV  C9   C  CR16   0  -0.279  -1.8498  -1.3312  -0.8132
 WVV  F    F  F      0  -0.308  -2.2423   1.6983   1.0966
 WVV  O1   O  OC    -1  -0.592   4.5556  -0.3704   0.2582
 WVV  H5   H  HCR6   0   0.249  -0.7033   2.3683  -1.0126
 WVV  H6   H  HCR6   0   0.252   1.6078   3.1867  -1.1675
 WVV  H7   H  HCR6   0   0.245   3.4961   1.7193  -0.5535
 WVV  H    H  HCR6   0   0.242   0.7547  -1.4109   0.3866
 WVV  H1   H  HCR6   0   0.279  -4.5644   0.6046   1.1201
 WVV  H2   H  HCR6   0   0.268  -5.1265  -1.5440   0.0121
 WVV  H3   H  HCR6   0   0.262  -3.3668  -2.7876  -1.2190
 WVV  H4   H  HCR6   0   0.265  -1.0872  -1.8697  -1.3619

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
 WVV  C7   C6   aromatic  1.388  0.020  1.388
 WVV  C7   C8   aromatic  1.388  0.020  1.388
 WVV  C6   C5   aromatic  1.381  0.020  1.381
 WVV  C8   C9   aromatic  1.387  0.020  1.387
 WVV  C5   F    single    1.344  0.020  1.344
 WVV  C5   C4   aromatic  1.390  0.020  1.390
 WVV  C9   C4   aromatic  1.396  0.020  1.396
 WVV  C4   C3   single    1.478  0.020  1.478
 WVV  O    C    deloc     1.246  0.020  1.246
 WVV  C2   C3   aromatic  1.393  0.020  1.393
 WVV  C2   C1   aromatic  1.391  0.020  1.391
 WVV  C3   C10  aromatic  1.395  0.020  1.395
 WVV  C    C1   single    1.525  0.020  1.525
 WVV  C    O1   deloc     1.245  0.020  1.245
 WVV  C1   C12  aromatic  1.392  0.020  1.392
 WVV  C10  C11  aromatic  1.387  0.020  1.387
 WVV  C12  C11  aromatic  1.388  0.020  1.388
 WVV  C10  H5   single    0.930  0.020  1.080
 WVV  C11  H6   single    0.930  0.020  1.080
 WVV  C12  H7   single    0.930  0.020  1.080
 WVV  C2   H    single    0.930  0.020  1.080
 WVV  C6   H1   single    0.930  0.020  1.080
 WVV  C7   H2   single    0.930  0.020  1.080
 WVV  C8   H3   single    0.930  0.020  1.080
 WVV  C9   H4   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
 WVV  O1   C    C1   116.50  3.000
 WVV  O1   C    O    126.92  3.000
 WVV  C1   C    O    116.59  3.000
 WVV  C2   C1   C12  118.57  3.000
 WVV  C12  C1   C    120.88  3.000
 WVV  C2   C1   C    120.55  3.000
 WVV  H5   C10  C3   120.41  3.000
 WVV  H5   C10  C11  119.55  3.000
 WVV  C3   C10  C11  120.02  3.000
 WVV  H6   C11  C12  119.94  3.000
 WVV  H6   C11  C10  119.66  3.000
 WVV  C12  C11  C10  120.40  3.000
 WVV  H7   C12  C11  119.99  3.000
 WVV  H7   C12  C1   119.48  3.000
 WVV  C11  C12  C1   120.53  3.000
 WVV  H    C2   C3   119.45  3.000
 WVV  H    C2   C1   118.96  3.000
 WVV  C3   C2   C1   121.59  3.000
 WVV  C4   C3   C2   119.69  3.000
 WVV  C2   C3   C10  118.89  3.000
 WVV  C4   C3   C10  121.41  3.000
 WVV  C9   C4   C5   116.72  3.000
 WVV  C9   C4   C3   120.99  3.000
 WVV  C5   C4   C3   122.28  3.000
 WVV  F    C5   C6   118.10  3.000
 WVV  F    C5   C4   118.83  3.000
 WVV  C6   C5   C4   123.06  3.000
 WVV  H1   C6   C7   121.18  3.000
 WVV  H1   C6   C5   119.97  3.000
 WVV  C7   C6   C5   118.84  3.000
 WVV  H2   C7   C8   120.48  3.000
 WVV  H2   C7   C6   119.58  3.000
 WVV  C8   C7   C6   119.94  3.000
 WVV  H3   C8   C9   119.87  3.000
 WVV  H3   C8   C7   120.24  3.000
 WVV  C9   C8   C7   119.89  3.000
 WVV  H4   C9   C8   119.67  3.000
 WVV  H4   C9   C4   118.78  3.000
 WVV  C8   C9   C4   121.55  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
 WVV  CONST_01  C4   C3   C2   C1   180.00   0.0  0
 WVV  CONST_02  C10  C3   C2   C1     0.00   0.0  0
 WVV  CONST_03  C10  C11  C12  C1     0.00   0.0  0
 WVV  CONST_06  C4   C3   C10  C11  180.00   0.0  0
 WVV  CONST_07  C2   C3   C10  C11    0.00   0.0  0
 WVV  CONST_08  C2   C1   C12  C11    0.00   0.0  0
 WVV  CONST_09  C3   C2   C1   C12    0.00   0.0  0
 WVV  CONST_10  C3   C10  C11  C12    0.00   0.0  0
 WVV  CONST_13  C6   C5   C4   C3   180.00   0.0  0
 WVV  CONST_14  C8   C9   C4   C3   180.00   0.0  0
 WVV  CONST_15  C7   C6   C5   C4     0.00   0.0  0
 WVV  CONST_16  C7   C8   C9   C4     0.00   0.0  0
 WVV  CONST_17  C8   C7   C6   C5     0.00   0.0  0
 WVV  CONST_18  C8   C9   C4   C5     0.00   0.0  0
 WVV  CONST_19  C9   C8   C7   C6     0.00   0.0  0
 WVV  CONST_20  C9   C4   C5   C6     0.00   0.0  0
 WVV  CONST_21  C3   C2   C1   C    180.00   0.0  0
 WVV  CONST_22  C11  C12  C1   C    180.00   0.0  0
 WVV  CONST_23  F    C5   C4   C3     0.00   0.0  0
 WVV  CONST_24  F    C5   C6   C7   180.00   0.0  0
 WVV  CONST_25  F    C5   C4   C9   180.00   0.0  0
 WVV  CONST_26  H6   C11  C12  C1   180.00   0.0  0
 WVV  CONST_27  H    C2   C3   C10  180.00   0.0  0
 WVV  CONST_28  H7   C12  C11  C10  180.00   0.0  0
 WVV  CONST_29  H5   C10  C11  C12  180.00   0.0  0
 WVV  CONST_30  H4   C9   C4   C3     0.00   0.0  0
 WVV  CONST_31  H1   C6   C5   C4   180.00   0.0  0
 WVV  CONST_32  H3   C8   C9   C4   180.00   0.0  0
 WVV  CONST_33  H2   C7   C6   C5   180.00   0.0  0
 WVV  Var_01    C2   C1   C    O      0.73  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
 WVV  plan-1  C    0.020
 WVV  plan-1  C1   0.020
 WVV  plan-1  C10  0.020
 WVV  plan-1  C11  0.020
 WVV  plan-1  C12  0.020
 WVV  plan-1  C2   0.020
 WVV  plan-1  C3   0.020
 WVV  plan-1  C4   0.020
 WVV  plan-1  H5   0.020
 WVV  plan-1  H6   0.020
 WVV  plan-1  H7   0.020
 WVV  plan-1  H    0.020
 WVV  plan-2  C3   0.020
 WVV  plan-2  C4   0.020
 WVV  plan-2  C5   0.020
 WVV  plan-2  C6   0.020
 WVV  plan-2  C7   0.020
 WVV  plan-2  C8   0.020
 WVV  plan-2  C9   0.020
 WVV  plan-2  F    0.020
 WVV  plan-2  H1   0.020
 WVV  plan-2  H2   0.020
 WVV  plan-2  H3   0.020
 WVV  plan-2  H4   0.020
 WVV  plan-3  C    0.020
 WVV  plan-3  O    0.020
 WVV  plan-3  C1   0.020
 WVV  plan-3  O1   0.020

