# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 03:34:19 2020
#   Inital geometry file: a 108 line input string
#   Ligand name: N-(3-phenoxyphenyl)-2-(trifluoromethyl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: FC(F)(F)c1ccccc1C(=O)Nc2cccc(Oc3ccccc3)c2
#
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
 F7A  F7A  N-(3-phenoxyphenyl)-2-(trifluoromethyl)benzamide  ligand  40  26  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_F7A
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
 F7A  C1   C  CT    0   1.067   3.8406   1.5461   0.8075
 F7A  F1   F  F     0  -0.302   4.7959   1.9778   1.6375
 F7A  N1   N  NH1   0  -0.732   1.0684  -1.1894   0.1226
 F7A  O1   O  O     0  -0.445   1.4065   0.7608  -1.0135
 F7A  C2   C  CR6   0  -0.219   4.2490   0.2929   0.0882
 F7A  F2   F  F     0  -0.313   2.7423   1.3606   1.5516
 F7A  O2   O  O2    0  -0.515  -3.3320   0.5271  -0.6209
 F7A  C3   C  CR6   0  -0.033   3.2960  -0.5670  -0.4662
 F7A  F3   F  F     0  -0.311   3.5829   2.5530  -0.0353
 F7A  C4   C  CR16  0  -0.258   3.7155  -1.7283  -1.1035
 F7A  C5   C  CR16  0  -0.232   5.0660  -2.0290  -1.2103
 F7A  C6   C  CR16  0  -0.237   6.0068  -1.1718  -0.6662
 F7A  C7   C  CR16  0  -0.281   5.5983  -0.0176  -0.0126
 F7A  C8   C  C     0   0.472   1.8292  -0.2445  -0.4767
 F7A  C9   C  CR6   0   0.390  -0.3227  -1.2553   0.2517
 F7A  C10  C  CR16  0  -0.416  -1.1927  -0.2961  -0.2547
 F7A  C11  C  CR6   0   0.396  -2.5646  -0.4552  -0.0749
 F7A  C12  C  CR16  0  -0.360  -3.0851  -1.5491   0.6021
 F7A  C13  C  CR16  0  -0.234  -2.1979  -2.4942   1.1035
 F7A  C14  C  CR16  0  -0.361  -0.8336  -2.3616   0.9378
 F7A  C15  C  CR6   0   0.303  -4.6828   0.5428  -0.3718
 F7A  C16  C  CR16  0  -0.299  -5.1602   1.1029   0.8044
 F7A  C17  C  CR16  0  -0.254  -6.5303   1.1576   1.0204
 F7A  C18  C  CR16  0  -0.256  -7.4120   0.6553   0.0716
 F7A  C19  C  CR16  0  -0.253  -6.9196   0.0984  -1.1011
 F7A  C20  C  CR16  0  -0.306  -5.5506   0.0356  -1.3266
 F7A  HN1  H  HNH1  0   0.427   1.5692  -1.9481   0.5615
 F7A  H4   H  HCR6  0   0.281   2.9836  -2.3983  -1.5367
 F7A  H5   H  HCR6  0   0.277   5.3771  -2.9326  -1.7167
 F7A  H6   H  HCR6  0   0.277   7.0614  -1.3988  -0.7411
 F7A  H7   H  HCR6  0   0.280   6.3472   0.6314   0.4195
 F7A  H10  H  HCR6  0   0.294  -0.8319   0.5728  -0.7810
 F7A  H12  H  HCR6  0   0.279  -4.1490  -1.6806   0.7413
 F7A  H13  H  HCR6  0   0.267  -2.5869  -3.3544   1.6313
 F7A  H14  H  HCR6  0   0.271  -0.1632  -3.1128   1.3367
 F7A  H16  H  HCR6  0   0.274  -4.4707   1.4993   1.5393
 F7A  H17  H  HCR6  0   0.265  -6.9082   1.5971   1.9340
 F7A  H18  H  HCR6  0   0.261  -8.4790   0.7021   0.2450
 F7A  H19  H  HCR6  0   0.264  -7.6008  -0.2912  -1.8463
 F7A  H20  H  HCR6  0   0.273  -5.1600  -0.3962  -2.2393

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
 F7A  C1   F1   single    1.337  0.020  1.337
 F7A  C1   C2   single    1.502  0.020  1.502
 F7A  C1   F2   single    1.340  0.020  1.340
 F7A  C1   F3   single    1.338  0.020  1.338
 F7A  N1   C8   single    1.353  0.020  1.353
 F7A  N1   C9   single    1.399  0.020  1.399
 F7A  O1   C8   double    1.215  0.020  1.215
 F7A  C2   C3   aromatic  1.398  0.020  1.398
 F7A  C2   C7   aromatic  1.388  0.020  1.388
 F7A  O2   C11  single    1.361  0.020  1.361
 F7A  O2   C15  single    1.374  0.020  1.374
 F7A  C3   C4   aromatic  1.389  0.020  1.389
 F7A  C3   C8   single    1.502  0.020  1.502
 F7A  C4   C5   aromatic  1.388  0.020  1.388
 F7A  C5   C6   aromatic  1.384  0.020  1.384
 F7A  C6   C7   aromatic  1.388  0.020  1.388
 F7A  C9   C10  aromatic  1.390  0.020  1.390
 F7A  C9   C14  aromatic  1.398  0.020  1.398
 F7A  C10  C11  aromatic  1.393  0.020  1.393
 F7A  C11  C12  aromatic  1.388  0.020  1.388
 F7A  C12  C13  aromatic  1.390  0.020  1.390
 F7A  C13  C14  aromatic  1.381  0.020  1.381
 F7A  C15  C16  aromatic  1.387  0.020  1.387
 F7A  C15  C20  aromatic  1.386  0.020  1.386
 F7A  C16  C17  aromatic  1.388  0.020  1.388
 F7A  C17  C18  aromatic  1.389  0.020  1.389
 F7A  C18  C19  aromatic  1.388  0.020  1.388
 F7A  C19  C20  aromatic  1.389  0.020  1.389
 F7A  N1   HN1  single    0.860  0.020  1.020
 F7A  C4   H4   single    0.930  0.020  1.080
 F7A  C5   H5   single    0.930  0.020  1.080
 F7A  C6   H6   single    0.930  0.020  1.080
 F7A  C7   H7   single    0.930  0.020  1.080
 F7A  C10  H10  single    0.930  0.020  1.080
 F7A  C12  H12  single    0.930  0.020  1.080
 F7A  C13  H13  single    0.930  0.020  1.080
 F7A  C14  H14  single    0.930  0.020  1.080
 F7A  C16  H16  single    0.930  0.020  1.080
 F7A  C17  H17  single    0.930  0.020  1.080
 F7A  C18  H18  single    0.930  0.020  1.080
 F7A  C19  H19  single    0.930  0.020  1.080
 F7A  C20  H20  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
 F7A  F3   C1   F2   107.23  3.000
 F7A  F3   C1   C2   112.25  3.000
 F7A  F2   C1   C2   111.93  3.000
 F7A  F3   C1   F1   106.60  3.000
 F7A  F2   C1   F1   106.60  3.000
 F7A  C2   C1   F1   111.87  3.000
 F7A  HN1  N1   C9   114.70  3.000
 F7A  HN1  N1   C8   116.01  3.000
 F7A  C9   N1   C8   129.27  3.000
 F7A  C7   C2   C3   119.74  3.000
 F7A  C7   C2   C1   119.07  3.000
 F7A  C3   C2   C1   121.19  3.000
 F7A  C15  O2   C11  119.34  3.000
 F7A  C8   C3   C4   118.11  3.000
 F7A  C8   C3   C2   122.43  3.000
 F7A  C4   C3   C2   119.35  3.000
 F7A  H4   C4   C5   119.54  3.000
 F7A  H4   C4   C3   119.78  3.000
 F7A  C5   C4   C3   120.68  3.000
 F7A  H5   C5   C6   120.39  3.000
 F7A  H5   C5   C4   119.80  3.000
 F7A  C6   C5   C4   119.80  3.000
 F7A  H6   C6   C7   119.62  3.000
 F7A  H6   C6   C5   120.37  3.000
 F7A  C7   C6   C5   120.00  3.000
 F7A  H7   C7   C6   118.92  3.000
 F7A  H7   C7   C2   120.66  3.000
 F7A  C6   C7   C2   120.42  3.000
 F7A  C3   C8   O1   121.35  3.000
 F7A  C3   C8   N1   113.33  3.000
 F7A  O1   C8   N1   125.29  3.000
 F7A  C14  C9   C10  119.73  3.000
 F7A  C14  C9   N1   116.48  3.000
 F7A  C10  C9   N1   123.79  3.000
 F7A  H10  C10  C11  119.00  3.000
 F7A  H10  C10  C9   121.63  3.000
 F7A  C11  C10  C9   119.37  3.000
 F7A  C12  C11  C10  121.50  3.000
 F7A  C12  C11  O2   123.59  3.000
 F7A  C10  C11  O2   114.91  3.000
 F7A  H12  C12  C13  119.94  3.000
 F7A  H12  C12  C11  121.86  3.000
 F7A  C13  C12  C11  118.20  3.000
 F7A  H13  C13  C14  119.35  3.000
 F7A  H13  C13  C12  119.16  3.000
 F7A  C14  C13  C12  121.48  3.000
 F7A  H14  C14  C13  120.06  3.000
 F7A  H14  C14  C9   120.22  3.000
 F7A  C13  C14  C9   119.72  3.000
 F7A  C20  C15  C16  121.07  3.000
 F7A  C20  C15  O2   119.11  3.000
 F7A  C16  C15  O2   119.79  3.000
 F7A  H16  C16  C17  120.56  3.000
 F7A  H16  C16  C15  120.26  3.000
 F7A  C17  C16  C15  119.18  3.000
 F7A  H17  C17  C18  120.12  3.000
 F7A  H17  C17  C16  119.49  3.000
 F7A  C18  C17  C16  120.39  3.000
 F7A  H18  C18  C19  120.16  3.000
 F7A  H18  C18  C17  120.05  3.000
 F7A  C19  C18  C17  119.78  3.000
 F7A  H19  C19  C20  119.50  3.000
 F7A  H19  C19  C18  120.18  3.000
 F7A  C20  C19  C18  120.32  3.000
 F7A  H20  C20  C19  120.69  3.000
 F7A  H20  C20  C15  120.05  3.000
 F7A  C19  C20  C15  119.26  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
 F7A  CONST_01  C5   C4   C3   C2      0.00   0.0  0
 F7A  CONST_02  C5   C6   C7   C2      0.00   0.0  0
 F7A  CONST_03  C6   C7   C2   C3      0.00   0.0  0
 F7A  CONST_04  C6   C5   C4   C3      0.00   0.0  0
 F7A  CONST_05  C7   C2   C3   C4      0.00   0.0  0
 F7A  CONST_06  C7   C6   C5   C4      0.00   0.0  0
 F7A  CONST_07  C12  C11  C10  C9      0.00   0.0  0
 F7A  CONST_08  C12  C13  C14  C9      0.00   0.0  0
 F7A  CONST_09  C13  C14  C9   C10     0.00   0.0  0
 F7A  CONST_10  C13  C12  C11  C10     0.00   0.0  0
 F7A  CONST_11  C14  C9   C10  C11     0.00   0.0  0
 F7A  CONST_12  C14  C13  C12  C11     0.00   0.0  0
 F7A  CONST_13  C18  C17  C16  C15     0.00   0.0  0
 F7A  CONST_14  C18  C19  C20  C15     0.00   0.0  0
 F7A  CONST_15  C19  C20  C15  C16     0.00   0.0  0
 F7A  CONST_16  C19  C18  C17  C16     0.00   0.0  0
 F7A  CONST_17  C20  C15  C16  C17     0.00   0.0  0
 F7A  CONST_18  C20  C19  C18  C17     0.00   0.0  0
 F7A  CONST_19  C4   C3   C2   C1    180.00   0.0  0
 F7A  CONST_20  C6   C7   C2   C1    180.00   0.0  0
 F7A  CONST_21  C11  C10  C9   N1    180.00   0.0  0
 F7A  CONST_22  C13  C14  C9   N1    180.00   0.0  0
 F7A  CONST_23  C9   C10  C11  O2    180.00   0.0  0
 F7A  CONST_24  C13  C12  C11  O2    180.00   0.0  0
 F7A  CONST_25  C17  C16  C15  O2    180.00   0.0  0
 F7A  CONST_26  C19  C20  C15  O2    180.00   0.0  0
 F7A  CONST_27  C8   C3   C4   C5    180.00   0.0  0
 F7A  CONST_28  C8   C3   C2   C7    180.00   0.0  0
 F7A  CONST_29  H4   C4   C3   C2    180.00   0.0  0
 F7A  CONST_30  H6   C6   C7   C2    180.00   0.0  0
 F7A  CONST_31  H7   C7   C2   C3    180.00   0.0  0
 F7A  CONST_32  H5   C5   C4   C3    180.00   0.0  0
 F7A  CONST_33  H13  C13  C14  C9    180.00   0.0  0
 F7A  CONST_34  H14  C14  C9   C10   180.00   0.0  0
 F7A  CONST_35  H12  C12  C11  C10   180.00   0.0  0
 F7A  CONST_36  H10  C10  C11  C12   180.00   0.0  0
 F7A  CONST_37  H17  C17  C16  C15   180.00   0.0  0
 F7A  CONST_38  H19  C19  C20  C15   180.00   0.0  0
 F7A  CONST_39  H20  C20  C15  C16   180.00   0.0  0
 F7A  CONST_40  H18  C18  C17  C16   180.00   0.0  0
 F7A  CONST_41  H16  C16  C17  C18   180.00   0.0  0
 F7A  CONST_42  C9   N1   C8   C3    180.00   0.0  0
 F7A  CONST_43  C10  C9   N1   C8      0.00   0.0  0
 F7A  CONST_44  C14  C9   N1   C8    180.00   0.0  0
 F7A  CONST_45  HN1  N1   C9   C10   180.00   0.0  0
 F7A  CONST_46  C9   N1   C8   O1      0.00   0.0  0
 F7A  Var_01    C16  C15  O2   C11    82.55  30.0  2
 F7A  Var_02    C3   C2   C1   F1    158.51  30.0  2
 F7A  Var_03    C2   C3   C8   N1   -123.23  30.0  3

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
 F7A  plan-1  C1   0.020
 F7A  plan-1  C2   0.020
 F7A  plan-1  C3   0.020
 F7A  plan-1  C4   0.020
 F7A  plan-1  C5   0.020
 F7A  plan-1  C6   0.020
 F7A  plan-1  C7   0.020
 F7A  plan-1  C8   0.020
 F7A  plan-1  H4   0.020
 F7A  plan-1  H5   0.020
 F7A  plan-1  H6   0.020
 F7A  plan-1  H7   0.020
 F7A  plan-2  N1   0.020
 F7A  plan-2  O2   0.020
 F7A  plan-2  C9   0.020
 F7A  plan-2  C10  0.020
 F7A  plan-2  C11  0.020
 F7A  plan-2  C12  0.020
 F7A  plan-2  C13  0.020
 F7A  plan-2  C14  0.020
 F7A  plan-2  H10  0.020
 F7A  plan-2  H12  0.020
 F7A  plan-2  H13  0.020
 F7A  plan-2  H14  0.020
 F7A  plan-3  O2   0.020
 F7A  plan-3  C15  0.020
 F7A  plan-3  C16  0.020
 F7A  plan-3  C17  0.020
 F7A  plan-3  C18  0.020
 F7A  plan-3  C19  0.020
 F7A  plan-3  C20  0.020
 F7A  plan-3  H16  0.020
 F7A  plan-3  H17  0.020
 F7A  plan-3  H18  0.020
 F7A  plan-3  H19  0.020
 F7A  plan-3  H20  0.020
 F7A  plan-4  N1   0.020
 F7A  plan-4  O1   0.020
 F7A  plan-4  C3   0.020
 F7A  plan-4  C8   0.020
 F7A  plan-4  C9   0.020
 F7A  plan-4  HN1  0.020

