# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 08:59:27 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  26  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  -0.062   1.4763   0.6407  -0.2471
 WL3  C02  C  CR16   0  -0.404  -3.4787   0.3929  -0.6850
 WL3  C03  C  CR16   0  -0.262  -2.2266   0.5656  -1.2490
 WL3  C04  C  CR16   0  -0.267  -1.1951   0.2370   0.8930
 WL3  C05  C  CR16   0  -0.402  -2.4407   0.0678   1.4776
 WL3  C06  C  CR6    0   0.528  -3.5612   0.1458   0.6735
 WL3  C07  C  CR16   0  -0.251   3.1463   1.8614   0.9872
 WL3  C08  C  CR16   0  -0.250   3.7517   0.6646   1.3484
 WL3  C09  C  CR16   0  -0.289   3.2198  -0.5380   0.9068
 WL3  C10  C  CR6    0  -0.102   2.0831  -0.5625   0.1064
 WL3  C11  C  CR16   0  -0.284   2.0115   1.8491   0.1884
 WL3  C12  C  C      0   0.413   1.5041  -1.8638  -0.4105
 WL3  F13  F  F      0  -0.310  -4.7698  -0.0195   1.2285
 WL3  O14  O  O      0  -0.573   0.5416  -1.7338  -1.1976
 WL3  O15  O  OC    -1  -0.576   2.0206  -2.9241  -0.0233
 WL3  C16  C  C      0   0.362   0.2533   0.6972  -1.1149
 WL3  C17  C  CR6    0   0.015  -1.0721   0.4846  -0.4719
 WL3  O18  O  O      0  -0.409   0.3394   1.0997  -2.2583
 WL3  H11  H  HCR6   0   0.258   1.5383   2.7845  -0.0849
 WL3  H02  H  HCR6   0   0.282  -4.3746   0.4510  -1.2889
 WL3  H03  H  HCR6   0   0.269  -2.1490   0.7602  -2.3102
 WL3  H04  H  HCR6   0   0.267  -0.3164   0.1794   1.5212
 WL3  H05  H  HCR6   0   0.284  -2.5371  -0.1190   2.5390
 WL3  H07  H  HCR6   0   0.259   3.5570   2.8045   1.3239
 WL3  H08  H  HCR6   0   0.255   4.6381   0.6711   1.9695
 WL3  H09  H  HCR6   0   0.250   3.6914  -1.4737   1.1770

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    1.501  0.020  1.501
 WL3  C11  C01  aromatic  1.392  0.020  1.392
 WL3  C01  C10  aromatic  1.393  0.020  1.393
 WL3  H02  C02  single    0.930  0.020  1.080
 WL3  C02  C03  aromatic  1.384  0.020  1.384
 WL3  C02  C06  aromatic  1.383  0.020  1.383
 WL3  H03  C03  single    0.930  0.020  1.080
 WL3  C03  C17  aromatic  1.394  0.020  1.394
 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    1.340  0.020  1.340
 WL3  C11  C07  aromatic  1.388  0.020  1.388
 WL3  H07  C07  single    0.930  0.020  1.080
 WL3  C07  C08  aromatic  1.389  0.020  1.389
 WL3  C08  C09  aromatic  1.387  0.020  1.387
 WL3  C08  H08  single    0.930  0.020  1.080
 WL3  C10  C09  aromatic  1.391  0.020  1.391
 WL3  C09  H09  single    0.930  0.020  1.080
 WL3  C10  C12  single    1.515  0.020  1.515
 WL3  H11  C11  single    0.930  0.020  1.080
 WL3  O14  C12  deloc     1.250  0.020  1.250
 WL3  C12  O15  deloc     1.241  0.020  1.241
 WL3  O18  C16  double    1.215  0.020  1.215
 WL3  C17  C16  single    1.488  0.020  1.488

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  117.50  3.000
 WL3  C11  C01  C10  120.20  3.000
 WL3  C16  C01  C10  122.29  3.000
 WL3  H02  C02  C06  120.55  3.000
 WL3  C06  C02  C03  118.45  3.000
 WL3  H02  C02  C03  120.99  3.000
 WL3  H03  C03  C17  119.87  3.000
 WL3  C17  C03  C02  120.98  3.000
 WL3  H03  C03  C02  119.15  3.000
 WL3  H04  C04  C17  120.46  3.000
 WL3  H04  C04  C05  118.58  3.000
 WL3  C17  C04  C05  120.95  3.000
 WL3  H05  C05  C06  120.56  3.000
 WL3  H05  C05  C04  120.99  3.000
 WL3  C06  C05  C04  118.45  3.000
 WL3  F13  C06  C05  118.91  3.000
 WL3  F13  C06  C02  118.85  3.000
 WL3  C05  C06  C02  122.24  3.000
 WL3  H07  C07  C11  119.81  3.000
 WL3  H07  C07  C08  120.30  3.000
 WL3  C11  C07  C08  119.89  3.000
 WL3  H08  C08  C09  120.13  3.000
 WL3  H08  C08  C07  120.06  3.000
 WL3  C09  C08  C07  119.81  3.000
 WL3  H09  C09  C10  118.99  3.000
 WL3  H09  C09  C08  120.21  3.000
 WL3  C10  C09  C08  120.80  3.000
 WL3  C12  C10  C09  121.60  3.000
 WL3  C12  C10  C01  119.26  3.000
 WL3  C09  C10  C01  119.13  3.000
 WL3  H11  C11  C07  119.65  3.000
 WL3  H11  C11  C01  120.19  3.000
 WL3  C07  C11  C01  120.16  3.000
 WL3  O15  C12  O14  127.27  3.000
 WL3  O15  C12  C10  117.91  3.000
 WL3  O14  C12  C10  114.82  3.000
 WL3  O18  C16  C17  121.13  3.000
 WL3  C17  C16  C01  118.07  3.000
 WL3  O18  C16  C01  119.92  3.000
 WL3  C16  C17  C04  121.83  3.000
 WL3  C16  C17  C03  119.23  3.000
 WL3  C04  C17  C03  118.92  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  Var_01    C03  C17  C16  C01  178.38  30.0  2
 WL3  Var_02    C17  C16  C01  C10   82.57  30.0  2
 WL3  Var_03    O14  C12  C10  C01    3.92  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

