# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Jun  1 10:28:14 2020
#   Inital geometry file: a 79 line input string
#   Ligand name: 2-(4-fluorophenyl)carbonylbenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccccc1C(=O)c2ccc(F)cc2
#
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
 WL3  WL3  '2-(4-fluorophenyl)carbonylbenzoic acid'  ligand  27  18  .  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_WL3
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
 WL3  C01   C  CR6   0  -0.044   1.4665   0.6414  -0.2735
 WL3  C02   C  CR16  0  -0.402  -3.4837   0.3602  -0.6794
 WL3  C03   C  CR16  0  -0.247  -2.2409   0.5544  -1.2523
 WL3  C04   C  CR16  0  -0.259  -1.1902   0.2844   0.8942
 WL3  C05   C  CR16  0  -0.400  -2.4284   0.0925   1.4859
 WL3  C06   C  CR6   0   0.539  -3.5529   0.1318   0.6845
 WL3  C07   C  CR16  0  -0.231   3.1747   1.8311   0.9388
 WL3  C08   C  CR16  0  -0.243   3.7674   0.6294   1.2971
 WL3  C09   C  CR16  0  -0.256   3.2152  -0.5672   0.8691
 WL3  C10   C  CR6   0  -0.072   2.0649  -0.5704   0.0829
 WL3  C11   C  CR16  0  -0.271   2.0301   1.8362   0.1541
 WL3  C12   C  C     0   0.519   1.4694  -1.8297  -0.4223
 WL3  F13   F  F     0  -0.305  -4.7521  -0.0553   1.2458
 WL3  O14   O  O     0  -0.432   0.5606  -1.8525  -1.2185
 WL3  O15   O  OH1   0  -0.586   2.0307  -2.9158   0.0796
 WL3  C16   C  C     0   0.359   0.2305   0.7407  -1.1241
 WL3  C17   C  CR6   0  -0.013  -1.0817   0.5151  -0.4757
 WL3  O18   O  O     0  -0.377   0.3269   1.1080  -2.2744
 WL3  H11   H  HCR6  0   0.275   1.5687   2.7781  -0.1137
 WL3  H02   H  HCR6  0   0.288  -4.3840   0.3861  -1.2786
 WL3  H03   H  HCR6  0   0.277  -2.1720   0.7311  -2.3171
 WL3  H04   H  HCR6  0   0.272  -0.3102   0.2599   1.5230
 WL3  H05   H  HCR6  0   0.290  -2.5159  -0.0787   2.5504
 WL3  H07   H  HCR6  0   0.276   3.6029   2.7689   1.2665
 WL3  H08   H  HCR6  0   0.273   4.6616   0.6220   1.9053
 WL3  H09   H  HCR6  0   0.276   3.6925  -1.4975   1.1430
 WL3  HO15  H  HOH1  0   0.493   1.6176  -3.7088  -0.2942

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
 WL3  C16  C01   single    1.504  0.020  1.504
 WL3  C11  C01   aromatic  1.389  0.020  1.389
 WL3  C01  C10   aromatic  1.398  0.020  1.398
 WL3  H02  C02   single    0.930  0.020  1.080
 WL3  C02  C03   aromatic  1.382  0.020  1.382
 WL3  C02  C06   aromatic  1.385  0.020  1.385
 WL3  H03  C03   single    0.930  0.020  1.080
 WL3  C03  C17   aromatic  1.396  0.020  1.396
 WL3  C17  C04   aromatic  1.393  0.020  1.393
 WL3  C05  C04   aromatic  1.386  0.020  1.386
 WL3  C04  H04   single    0.930  0.020  1.080
 WL3  C06  C05   aromatic  1.381  0.020  1.381
 WL3  C05  H05   single    0.930  0.020  1.080
 WL3  F13  C06   single    1.337  0.020  1.337
 WL3  C11  C07   aromatic  1.388  0.020  1.388
 WL3  H07  C07   single    0.930  0.020  1.080
 WL3  C07  C08   aromatic  1.387  0.020  1.387
 WL3  C08  C09   aromatic  1.386  0.020  1.386
 WL3  C08  H08   single    0.930  0.020  1.080
 WL3  C10  C09   aromatic  1.393  0.020  1.393
 WL3  C09  H09   single    0.930  0.020  1.080
 WL3  C10  C12   single    1.482  0.020  1.482
 WL3  H11  C11   single    0.930  0.020  1.080
 WL3  O14  C12   double    1.208  0.020  1.208
 WL3  C12  O15   single    1.322  0.020  1.322
 WL3  O15  HO15  single    0.850  0.020  0.980
 WL3  O18  C16   double    1.211  0.020  1.211
 WL3  C17  C16   single    1.481  0.020  1.481

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
 WL3  C16   C01  C11  116.81  3.000
 WL3  C11   C01  C10  119.58  3.000
 WL3  C16   C01  C10  123.60  3.000
 WL3  H02   C02  C06  120.53  3.000
 WL3  C06   C02  C03  118.45  3.000
 WL3  H02   C02  C03  121.02  3.000
 WL3  H03   C03  C17  119.96  3.000
 WL3  C17   C03  C02  120.81  3.000
 WL3  H03   C03  C02  119.23  3.000
 WL3  H04   C04  C17  120.79  3.000
 WL3  H04   C04  C05  118.39  3.000
 WL3  C17   C04  C05  120.81  3.000
 WL3  H05   C05  C06  120.63  3.000
 WL3  H05   C05  C04  120.96  3.000
 WL3  C06   C05  C04  118.41  3.000
 WL3  F13   C06  C05  118.85  3.000
 WL3  F13   C06  C02  118.77  3.000
 WL3  C05   C06  C02  122.38  3.000
 WL3  H07   C07  C11  119.64  3.000
 WL3  H07   C07  C08  120.25  3.000
 WL3  C11   C07  C08  120.11  3.000
 WL3  H08   C08  C09  119.83  3.000
 WL3  H08   C08  C07  120.29  3.000
 WL3  C09   C08  C07  119.88  3.000
 WL3  H09   C09  C10  120.37  3.000
 WL3  H09   C09  C08  119.28  3.000
 WL3  C10   C09  C08  120.35  3.000
 WL3  C12   C10  C09  121.75  3.000
 WL3  C12   C10  C01  118.54  3.000
 WL3  C09   C10  C01  119.69  3.000
 WL3  H11   C11  C07  119.65  3.000
 WL3  H11   C11  C01  119.97  3.000
 WL3  C07   C11  C01  120.38  3.000
 WL3  O15   C12  O14  123.65  3.000
 WL3  O15   C12  C10  113.47  3.000
 WL3  O14   C12  C10  122.88  3.000
 WL3  HO15  O15  C12  110.18  3.000
 WL3  O18   C16  C17  122.17  3.000
 WL3  C17   C16  C01  118.07  3.000
 WL3  O18   C16  C01  119.46  3.000
 WL3  C16   C17  C04  121.64  3.000
 WL3  C16   C17  C03  119.21  3.000
 WL3  C04   C17  C03  119.14  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
 WL3  CONST_01  C08   C07  C11  C01     0.00   0.0  0
 WL3  CONST_02  C08   C09  C10  C01     0.00   0.0  0
 WL3  CONST_03  C04   C17  C03  C02     0.00   0.0  0
 WL3  CONST_04  C04   C05  C06  C02     0.00   0.0  0
 WL3  CONST_05  C05   C06  C02  C03     0.00   0.0  0
 WL3  CONST_06  C05   C04  C17  C03     0.00   0.0  0
 WL3  CONST_07  C17   C03  C02  C06     0.00   0.0  0
 WL3  CONST_08  C17   C04  C05  C06     0.00   0.0  0
 WL3  CONST_09  C10   C01  C11  C07     0.00   0.0  0
 WL3  CONST_10  C10   C09  C08  C07     0.00   0.0  0
 WL3  CONST_11  C11   C07  C08  C09     0.00   0.0  0
 WL3  CONST_12  C11   C01  C10  C09     0.00   0.0  0
 WL3  CONST_13  C16   C17  C03  C02   180.00   0.0  0
 WL3  CONST_14  F13   C06  C02  C03   180.00   0.0  0
 WL3  CONST_15  F13   C06  C05  C04   180.00   0.0  0
 WL3  CONST_16  C16   C17  C04  C05   180.00   0.0  0
 WL3  CONST_17  C16   C01  C11  C07   180.00   0.0  0
 WL3  CONST_18  C12   C10  C09  C08   180.00   0.0  0
 WL3  CONST_19  C16   C01  C10  C09   180.00   0.0  0
 WL3  CONST_20  C12   C10  C01  C11   180.00   0.0  0
 WL3  CONST_21  H07   C07  C11  C01   180.00   0.0  0
 WL3  CONST_22  H09   C09  C10  C01   180.00   0.0  0
 WL3  CONST_23  H05   C05  C06  C02   180.00   0.0  0
 WL3  CONST_24  H04   C04  C17  C03   180.00   0.0  0
 WL3  CONST_25  H03   C03  C17  C04   180.00   0.0  0
 WL3  CONST_26  H02   C02  C06  C05   180.00   0.0  0
 WL3  CONST_27  H11   C11  C07  C08   180.00   0.0  0
 WL3  CONST_28  H08   C08  C09  C10   180.00   0.0  0
 WL3  CONST_29  HO15  O15  C12  C10   180.00   0.0  0
 WL3  Var_01    C03   C17  C16  C01  -177.73  30.0  3
 WL3  Var_02    C17   C16  C01  C10    80.22  30.0  3
 WL3  Var_03    O14   C12  C10  C01     6.47  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
 WL3  plan-1  C02   0.020
 WL3  plan-1  C03   0.020
 WL3  plan-1  C04   0.020
 WL3  plan-1  C05   0.020
 WL3  plan-1  C06   0.020
 WL3  plan-1  F13   0.020
 WL3  plan-1  C16   0.020
 WL3  plan-1  C17   0.020
 WL3  plan-1  H02   0.020
 WL3  plan-1  H03   0.020
 WL3  plan-1  H04   0.020
 WL3  plan-1  H05   0.020
 WL3  plan-2  C01   0.020
 WL3  plan-2  C07   0.020
 WL3  plan-2  C08   0.020
 WL3  plan-2  C09   0.020
 WL3  plan-2  C10   0.020
 WL3  plan-2  C11   0.020
 WL3  plan-2  C12   0.020
 WL3  plan-2  C16   0.020
 WL3  plan-2  H11   0.020
 WL3  plan-2  H07   0.020
 WL3  plan-2  H08   0.020
 WL3  plan-2  H09   0.020
 WL3  plan-3  C01   0.020
 WL3  plan-3  C16   0.020
 WL3  plan-3  C17   0.020
 WL3  plan-3  O18   0.020
 WL3  plan-4  C10   0.020
 WL3  plan-4  C12   0.020
 WL3  plan-4  O14   0.020
 WL3  plan-4  O15   0.020
 WL3  plan-4  HO15  0.020

