# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 13:41:02 2020
#   Inital geometry file: a 129 line input string
#   Ligand name: 4-{[trans-4-({[4-(trifluoromethoxy)phenyl]carbamoyl}amino)cyclohexyl]oxy}benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccc(O[C@@H]2CC[C@H](CC2)NC(=O)Nc3ccc(OC(F)(F)F)cc3)cc1
#
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
 BXV  BXV  '4-{[trans-4-({[4-(trifluoromethoxy)phenyl]carbamoyl}amino)cyclohexyl]oxy}benzoic acid'  ligand  52  31  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BXV
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
 BXV  F29  F  F     0  -0.301   -8.5995  -0.4207  -1.8216
 BXV  C26  C  CT    0   1.070   -8.9905   0.4940  -0.9310
 BXV  F27  F  F     0  -0.301   -8.8137   1.6869  -1.5040
 BXV  F28  F  F     0  -0.279  -10.2854   0.3285  -0.7083
 BXV  O25  O  O2    0  -0.524   -8.3566   0.3817   0.2406
 BXV  C24  C  CR6   0   0.288   -6.9696   0.5165   0.2371
 BXV  C23  C  CR16  0  -0.287   -6.1739  -0.6043   0.0988
 BXV  C22  C  CR16  0  -0.321   -4.7923  -0.4924   0.1491
 BXV  C30  C  CR16  0  -0.287   -6.4008   1.7625   0.4369
 BXV  C31  C  CR16  0  -0.355   -5.0241   1.8766   0.4844
 BXV  C1   C  CR6   0   0.387   -4.1954   0.7582   0.3349
 BXV  N2   N  NH1   0  -0.794   -2.8263   0.9829   0.4037
 BXV  C3   C  C     0   0.746   -1.8005   0.0993   0.1549
 BXV  O21  O  O     0  -0.519   -1.9821  -1.0717  -0.1459
 BXV  N4   N  NH1   0  -0.692   -0.5733   0.6592   0.2593
 BXV  C5   C  CH1   0  -0.052    0.6508  -0.0925   0.0832
 BXV  C20  C  CH2   0  -0.443    1.2207  -0.5775   1.4157
 BXV  C19  C  CH2   0  -0.463    2.5251  -1.3427   1.2179
 BXV  C8   C  CH1   0   0.042    3.5367  -0.4889   0.4721
 BXV  C7   C  CH2   0  -0.480    2.9791  -0.0299  -0.8689
 BXV  C6   C  CH2   0  -0.450    1.6784   0.7427  -0.6741
 BXV  O9   O  O2    0  -0.484    4.7097  -1.2857   0.3006
 BXV  C10  C  CR6   0   0.407    5.9032  -0.7207   0.0883
 BXV  C18  C  CR16  0  -0.363    6.1406   0.6544   0.0255
 BXV  C17  C  CR16  0  -0.243    7.4276   1.1196  -0.1793
 BXV  C13  C  CR6   0  -0.109    8.5013   0.2461  -0.3277
 BXV  C14  C  C     0   0.526    9.8495   0.8072  -0.5363
 BXV  O16  O  OH1   0  -0.598   10.7925  -0.1230  -0.6362
 BXV  O15  O  O     0  -0.449   10.0877   1.9914  -0.6072
 BXV  C12  C  CR16  0  -0.241    8.2541  -1.1286  -0.2693
 BXV  C11  C  CR16  0  -0.342    6.9767  -1.6052  -0.0669
 BXV  H1   H  HCR6  0   0.278   -6.6202  -1.5812  -0.0349
 BXV  H2   H  HCR6  0   0.289   -4.1934  -1.3807   0.0425
 BXV  H3   H  HCR6  0   0.281   -7.0186   2.6410   0.5683
 BXV  H4   H  HCR6  0   0.278   -4.5848   2.8543   0.6418
 BXV  H5   H  HNH1  0   0.410   -2.5680   1.9398   0.5906
 BXV  H6   H  HNH1  0   0.394   -0.4857   1.6026   0.6046
 BXV  H7   H  HCH1  0   0.246    0.4058  -0.9659  -0.5256
 BXV  H8   H  HCH2  0   0.224    1.3890   0.2826   2.0732
 BXV  H9   H  HCH2  0   0.249    0.4913  -1.2170   1.9172
 BXV  H10  H  HCH2  0   0.252    2.9324  -1.6434   2.1854
 BXV  H11  H  HCH2  0   0.233    2.3313  -2.2586   0.6501
 BXV  H12  H  HCH1  0   0.231    3.7736   0.3842   1.0938
 BXV  H13  H  HCH2  0   0.255    3.6982   0.5957  -1.4023
 BXV  H14  H  HCH2  0   0.237    2.7990  -0.9076  -1.4980
 BXV  H15  H  HCH2  0   0.253    1.2744   1.0364  -1.6447
 BXV  H16  H  HCH2  0   0.228    1.8816   1.6685  -0.1236
 BXV  H17  H  HCR6  0   0.282    5.3434   1.3760   0.1341
 BXV  H18  H  HCR6  0   0.268    7.5909   2.1881  -0.2238
 BXV  H19  H  HOH1  0   0.485   11.6554   0.2973  -0.7657
 BXV  H20  H  HCR6  0   0.268    9.0588  -1.8421  -0.3803
 BXV  H21  H  HCR6  0   0.270    6.7953  -2.6715  -0.0206

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
 BXV  F28  C26  single    1.324  0.020  1.324
 BXV  O25  C26  single    1.337  0.020  1.337
 BXV  O25  C24  single    1.394  0.020  1.394
 BXV  C26  F29  single    1.335  0.020  1.335
 BXV  C26  F27  single    1.335  0.020  1.335
 BXV  C24  C30  aromatic  1.384  0.020  1.384
 BXV  C24  C23  aromatic  1.381  0.020  1.381
 BXV  C30  C31  aromatic  1.382  0.020  1.382
 BXV  C23  C22  aromatic  1.387  0.020  1.387
 BXV  C31  C1   aromatic  1.400  0.020  1.400
 BXV  C22  C1   aromatic  1.398  0.020  1.398
 BXV  C1   N2   single    1.389  0.020  1.389
 BXV  N2   C3   single    1.377  0.020  1.377
 BXV  O21  C3   double    1.223  0.020  1.223
 BXV  C3   N4   single    1.353  0.020  1.353
 BXV  N4   C5   single    1.447  0.020  1.447
 BXV  C5   C6   single    1.525  0.020  1.525
 BXV  C5   C20  single    1.528  0.020  1.528
 BXV  C6   C7   single    1.525  0.020  1.525
 BXV  C20  C19  single    1.525  0.020  1.525
 BXV  C7   C8   single    1.523  0.020  1.523
 BXV  C19  C8   single    1.519  0.020  1.519
 BXV  C8   O9   single    1.428  0.020  1.428
 BXV  C18  C17  aromatic  1.384  0.020  1.384
 BXV  C18  C10  aromatic  1.397  0.020  1.397
 BXV  O9   C10  single    1.337  0.020  1.337
 BXV  C17  C13  aromatic  1.392  0.020  1.392
 BXV  C10  C11  aromatic  1.400  0.020  1.400
 BXV  C13  C14  single    1.475  0.020  1.475
 BXV  C13  C12  aromatic  1.398  0.020  1.398
 BXV  C11  C12  aromatic  1.378  0.020  1.378
 BXV  O15  C14  double    1.210  0.020  1.210
 BXV  C14  O16  single    1.328  0.020  1.328
 BXV  C23  H1   single    0.930  0.020  1.080
 BXV  C22  H2   single    0.930  0.020  1.080
 BXV  C30  H3   single    0.930  0.020  1.080
 BXV  C31  H4   single    0.930  0.020  1.080
 BXV  N2   H5   single    0.860  0.020  1.020
 BXV  N4   H6   single    0.860  0.020  1.020
 BXV  C5   H7   single    0.970  0.020  1.090
 BXV  C20  H8   single    0.970  0.020  1.090
 BXV  C20  H9   single    0.970  0.020  1.090
 BXV  C19  H10  single    0.970  0.020  1.090
 BXV  C19  H11  single    0.970  0.020  1.090
 BXV  C8   H12  single    0.970  0.020  1.090
 BXV  C7   H13  single    0.970  0.020  1.090
 BXV  C7   H14  single    0.970  0.020  1.090
 BXV  C6   H15  single    0.970  0.020  1.090
 BXV  C6   H16  single    0.970  0.020  1.090
 BXV  C18  H17  single    0.930  0.020  1.080
 BXV  C17  H18  single    0.930  0.020  1.080
 BXV  O16  H19  single    0.850  0.020  0.980
 BXV  C12  H20  single    0.930  0.020  1.080
 BXV  C11  H21  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
 BXV  O25  C26  F28  107.81  3.000
 BXV  O25  C26  F27  112.85  3.000
 BXV  F28  C26  F27  108.26  3.000
 BXV  F27  C26  F29  106.68  3.000
 BXV  O25  C26  F29  112.84  3.000
 BXV  F28  C26  F29  108.23  3.000
 BXV  C24  O25  C26  117.50  3.000
 BXV  C30  C24  C23  120.53  3.000
 BXV  C23  C24  O25  119.67  3.000
 BXV  C30  C24  O25  119.72  3.000
 BXV  H1   C23  C22  119.21  3.000
 BXV  H1   C23  C24  120.47  3.000
 BXV  C22  C23  C24  120.31  3.000
 BXV  H2   C22  C1   120.91  3.000
 BXV  H2   C22  C23  118.94  3.000
 BXV  C1   C22  C23  120.15  3.000
 BXV  H3   C30  C31  119.84  3.000
 BXV  H3   C30  C24  120.91  3.000
 BXV  C31  C30  C24  119.25  3.000
 BXV  H4   C31  C1   119.76  3.000
 BXV  H4   C31  C30  118.90  3.000
 BXV  C1   C31  C30  121.33  3.000
 BXV  N2   C1   C31  116.67  3.000
 BXV  N2   C1   C22  124.89  3.000
 BXV  C31  C1   C22  118.43  3.000
 BXV  H5   N2   C3   116.85  3.000
 BXV  H5   N2   C1   114.52  3.000
 BXV  C3   N2   C1   128.44  3.000
 BXV  N4   C3   O21  123.38  3.000
 BXV  N4   C3   N2   113.35  3.000
 BXV  O21  C3   N2   123.27  3.000
 BXV  H6   N4   C5   117.01  3.000
 BXV  H6   N4   C3   119.50  3.000
 BXV  C5   N4   C3   122.87  3.000
 BXV  H7   C5   C6   108.19  3.000
 BXV  H7   C5   C20  108.41  3.000
 BXV  C6   C5   C20  110.82  3.000
 BXV  H7   C5   N4   107.06  3.000
 BXV  C20  C5   N4   111.97  3.000
 BXV  C6   C5   N4   110.23  3.000
 BXV  H9   C20  H8   106.66  3.000
 BXV  H9   C20  C19  109.69  3.000
 BXV  H8   C20  C19  109.89  3.000
 BXV  H9   C20  C5   109.71  3.000
 BXV  H8   C20  C5   109.36  3.000
 BXV  C19  C20  C5   111.41  3.000
 BXV  H11  C19  H10  107.17  3.000
 BXV  H11  C19  C8   109.48  3.000
 BXV  H10  C19  C8   109.96  3.000
 BXV  H11  C19  C20  109.61  3.000
 BXV  H10  C19  C20  110.01  3.000
 BXV  C8   C19  C20  110.56  3.000
 BXV  H12  C8   O9   109.55  3.000
 BXV  H12  C8   C7   109.75  3.000
 BXV  O9   C8   C7   111.29  3.000
 BXV  H12  C8   C19  108.22  3.000
 BXV  O9   C8   C19  106.99  3.000
 BXV  C7   C8   C19  110.96  3.000
 BXV  H14  C7   H13  106.67  3.000
 BXV  H14  C7   C6   109.83  3.000
 BXV  H13  C7   C6   109.49  3.000
 BXV  H14  C7   C8   108.94  3.000
 BXV  H13  C7   C8   111.19  3.000
 BXV  C6   C7   C8   110.63  3.000
 BXV  H16  C6   H15  106.73  3.000
 BXV  H16  C6   C7   109.51  3.000
 BXV  H15  C6   C7   109.77  3.000
 BXV  H16  C6   C5   109.76  3.000
 BXV  H15  C6   C5   109.84  3.000
 BXV  C7   C6   C5   111.13  3.000
 BXV  C10  O9   C8   121.08  3.000
 BXV  C11  C10  C18  119.13  3.000
 BXV  C11  C10  O9   115.79  3.000
 BXV  C18  C10  O9   125.08  3.000
 BXV  H17  C18  C17  118.46  3.000
 BXV  H17  C18  C10  121.83  3.000
 BXV  C17  C18  C10  119.71  3.000
 BXV  H18  C17  C13  119.93  3.000
 BXV  H18  C17  C18  118.59  3.000
 BXV  C13  C17  C18  121.48  3.000
 BXV  C12  C13  C14  122.79  3.000
 BXV  C12  C13  C17  118.44  3.000
 BXV  C14  C13  C17  118.77  3.000
 BXV  O15  C14  O16  122.77  3.000
 BXV  O16  C14  C13  113.15  3.000
 BXV  O15  C14  C13  124.09  3.000
 BXV  H19  O16  C14  109.79  3.000
 BXV  H20  C12  C11  118.46  3.000
 BXV  H20  C12  C13  120.87  3.000
 BXV  C11  C12  C13  120.67  3.000
 BXV  H21  C11  C12  120.15  3.000
 BXV  H21  C11  C10  119.29  3.000
 BXV  C12  C11  C10  120.57  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
 BXV  CONST_01  C1   C31  C30  C24    0.00   0.0  0
 BXV  CONST_02  C1   C22  C23  C24    0.00   0.0  0
 BXV  CONST_03  C31  C30  C24  C23    0.00   0.0  0
 BXV  CONST_04  C31  C1   C22  C23    0.00   0.0  0
 BXV  CONST_05  C30  C24  C23  C22    0.00   0.0  0
 BXV  CONST_06  C30  C31  C1   C22    0.00   0.0  0
 BXV  CONST_07  C13  C17  C18  C10    0.00   0.0  0
 BXV  CONST_08  C13  C12  C11  C10    0.00   0.0  0
 BXV  CONST_09  C12  C13  C17  C18    0.00   0.0  0
 BXV  CONST_10  C12  C11  C10  C18    0.00   0.0  0
 BXV  CONST_11  C11  C10  C18  C17    0.00   0.0  0
 BXV  CONST_12  C11  C12  C13  C17    0.00   0.0  0
 BXV  CONST_13  C31  C30  C24  O25  180.00   0.0  0
 BXV  CONST_14  C22  C23  C24  O25  180.00   0.0  0
 BXV  CONST_15  N2   C1   C22  C23  180.00   0.0  0
 BXV  CONST_16  N2   C1   C31  C30  180.00   0.0  0
 BXV  CONST_17  C17  C18  C10  O9   180.00   0.0  0
 BXV  CONST_18  C12  C11  C10  O9   180.00   0.0  0
 BXV  CONST_19  C14  C13  C17  C18  180.00   0.0  0
 BXV  CONST_20  C11  C12  C13  C14  180.00   0.0  0
 BXV  CONST_21  H4   C31  C30  C24  180.00   0.0  0
 BXV  CONST_22  H2   C22  C23  C24  180.00   0.0  0
 BXV  CONST_23  H3   C30  C24  C23  180.00   0.0  0
 BXV  CONST_24  H1   C23  C24  C30  180.00   0.0  0
 BXV  CONST_25  H18  C17  C18  C10  180.00   0.0  0
 BXV  CONST_26  H20  C12  C11  C10  180.00   0.0  0
 BXV  CONST_27  H21  C11  C10  C18  180.00   0.0  0
 BXV  CONST_28  H17  C18  C17  C13  180.00   0.0  0
 BXV  CONST_29  C3   N2   C1   C22    0.00   0.0  0
 BXV  CONST_30  C3   N2   C1   C31  180.00   0.0  0
 BXV  CONST_31  H5   N2   C1   C22  180.00   0.0  0
 BXV  CONST_32  O21  C3   N2   C1     0.00   0.0  0
 BXV  CONST_33  C5   N4   C3   O21    0.00   0.0  0
 BXV  CONST_34  N4   C3   N2   C1   180.00   0.0  0
 BXV  CONST_35  C5   N4   C3   N2   180.00   0.0  0
 BXV  CONST_36  H19  O16  C14  C13  180.00   0.0  0
 BXV  CONST_37  H6   N4   C3   O21  180.00   0.0  0
 BXV  Var_01    C8   C7   C6   C5   -56.45  30.0  1
 BXV  Var_02    C8   C19  C20  C5    56.10  30.0  1
 BXV  Var_03    C18  C10  O9   C8     0.69  30.0  2
 BXV  Var_04    C30  C24  O25  C26   91.26  30.0  2
 BXV  Var_05    O15  C14  C13  C17   -1.10  30.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 BXV  chir_01  C5  N4  C6  C20  negativ
 BXV  chir_02  C8  O9  C7  C19  negativ

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
 BXV  plan-1  O25  0.020
 BXV  plan-1  C24  0.020
 BXV  plan-1  C23  0.020
 BXV  plan-1  C22  0.020
 BXV  plan-1  C30  0.020
 BXV  plan-1  C31  0.020
 BXV  plan-1  C1   0.020
 BXV  plan-1  N2   0.020
 BXV  plan-1  H1   0.020
 BXV  plan-1  H2   0.020
 BXV  plan-1  H3   0.020
 BXV  plan-1  H4   0.020
 BXV  plan-2  O9   0.020
 BXV  plan-2  C10  0.020
 BXV  plan-2  C18  0.020
 BXV  plan-2  C17  0.020
 BXV  plan-2  C13  0.020
 BXV  plan-2  C14  0.020
 BXV  plan-2  C12  0.020
 BXV  plan-2  C11  0.020
 BXV  plan-2  H17  0.020
 BXV  plan-2  H18  0.020
 BXV  plan-2  H20  0.020
 BXV  plan-2  H21  0.020
 BXV  plan-3  C1   0.020
 BXV  plan-3  N2   0.020
 BXV  plan-3  C3   0.020
 BXV  plan-3  O21  0.020
 BXV  plan-3  N4   0.020
 BXV  plan-3  C5   0.020
 BXV  plan-3  H5   0.020
 BXV  plan-3  H6   0.020
 BXV  plan-4  C13  0.020
 BXV  plan-4  C14  0.020
 BXV  plan-4  O16  0.020
 BXV  plan-4  O15  0.020
 BXV  plan-4  H19  0.020

