# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 21:47:56 2020
#   Inital geometry file: a 120 line input string
#   Ligand name: (2S)-2-{4'-[(6-aminopyridin-3-yl)sulfonyl]biphenyl-4-yl}-1,1,1-trifluoropropan-2-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@](O)(c1ccc(cc1)c2ccc(cc2)[S](=O)(=O)c3ccc(N)nc3)C(F)(F)F
#
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
 2UX  2UX  (2S)-2-{4'-[(6-aminopyridin-3-yl)sulfonyl]biphenyl-4-yl}-1,1,1-trifluoropropan-2-ol  ligand  46  29  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2UX
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
 2UX  C19  C  CR16  0  -0.124  -5.5127  -0.5777  -1.2375
 2UX  C18  C  CR16  0  -0.378  -6.1665  -1.7656  -1.0599
 2UX  C17  C  CR6   0   0.503  -6.4794  -2.1800   0.2562
 2UX  N2   N  NH2   0  -0.821  -7.1222  -3.3320   0.4806
 2UX  N1   N  N     0  -0.457  -6.1622  -1.4390   1.3258
 2UX  C16  C  CR16  0  -0.024  -5.5326  -0.2940   1.1392
 2UX  C15  C  CR6   0  -0.299  -5.1792   0.1860  -0.1131
 2UX  S1   S  S     0   1.219  -4.3194   1.7025  -0.2782
 2UX  O2   O  OS    0  -0.655  -4.5931   2.2352  -1.6101
 2UX  O3   O  OS    0  -0.656  -4.6021   2.5182   0.8998
 2UX  C5   C  CR6   0  -0.181  -2.6050   1.2504  -0.2158
 2UX  C6   C  CR16  0  -0.220  -1.9502   1.2345   1.0076
 2UX  C1   C  CR16  0  -0.296  -0.6205   0.8551   1.0566
 2UX  C4   C  CR16  0  -0.220  -1.9429   0.9014  -1.3850
 2UX  C3   C  CR16  0  -0.297  -0.6133   0.5214  -1.3212
 2UX  C2   C  CR6   0   0.104   0.0670   0.4900  -0.1024
 2UX  C7   C  CR6   0   0.081   1.4832   0.0849  -0.0352
 2UX  C12  C  CR16  0  -0.287   1.9677  -0.6503   1.0433
 2UX  C11  C  CR16  0  -0.300   3.2993  -1.0304   1.1094
 2UX  C8   C  CR16  0  -0.292   2.3790   0.4203  -1.0500
 2UX  C9   C  CR16  0  -0.270   3.7096   0.0459  -0.9804
 2UX  C10  C  CR6   0   0.076   4.1971  -0.6805   0.1061
 2UX  C13  C  CT    0  -0.019   5.6597  -1.1163   0.1757
 2UX  C20  C  CT    0   0.998   6.5503   0.1200   0.4044
 2UX  F2   F  F     0  -0.302   7.8385  -0.2136   0.5222
 2UX  F3   F  F     0  -0.300   6.4679   1.0108  -0.5887
 2UX  F1   F  F     0  -0.306   6.2064   0.7567   1.5335
 2UX  C14  C  CH3   0  -0.673   6.0723  -1.8382  -1.1046
 2UX  O1   O  OH1   0  -0.653   5.9075  -2.0090   1.2269
 2UX  H1   H  HCR6  0   0.289  -5.2680  -0.2420  -2.2366
 2UX  H2   H  HCR6  0   0.284  -6.4423  -2.3789  -1.9068
 2UX  H3   H  HNH2  0   0.411  -7.3316  -3.9696  -0.2669
 2UX  H4   H  HNH2  0   0.401  -7.2683  -3.6494   1.4232
 2UX  H5   H  HCR6  0   0.281  -5.3002   0.2718   2.0347
 2UX  H6   H  HCR6  0   0.284  -2.4574   1.5231   1.9179
 2UX  H7   H  HCR6  0   0.271  -0.1081   0.8674   2.0095
 2UX  H8   H  HCR6  0   0.283  -2.4488   0.9189  -2.3411
 2UX  H9   H  HCR6  0   0.271  -0.1084   0.2319  -2.2335
 2UX  H10  H  HCR6  0   0.262   1.2988  -0.9588   1.8369
 2UX  H11  H  HCR6  0   0.252   3.6066  -1.6236   1.9596
 2UX  H12  H  HCR6  0   0.262   2.0452   0.9981  -1.9026
 2UX  H13  H  HCR6  0   0.261   4.3559   0.3303  -1.7989
 2UX  H14  H  HCH3  0   0.251   6.0012  -1.1977  -1.9809
 2UX  H15  H  HCH3  0   0.261   7.0950  -2.2080  -1.0365
 2UX  H16  H  HCH3  0   0.263   5.4112  -2.6893  -1.2608
 2UX  H17  H  HOH1  0   0.461   5.6767  -1.6177   2.0777

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
 2UX  O3   S1   double    1.460  0.020  1.460
 2UX  C16  N1   aromatic  1.320  0.020  1.320
 2UX  C16  C15  aromatic  1.387  0.020  1.387
 2UX  N1   C17  aromatic  1.339  0.020  1.339
 2UX  S1   C15  single    1.751  0.020  1.751
 2UX  S1   O2   double    1.460  0.020  1.460
 2UX  S1   C5   single    1.774  0.020  1.774
 2UX  C15  C19  aromatic  1.400  0.020  1.400
 2UX  C17  N2   single    1.338  0.020  1.338
 2UX  C17  C18  aromatic  1.415  0.020  1.415
 2UX  C6   C5   aromatic  1.388  0.020  1.388
 2UX  C6   C1   aromatic  1.384  0.020  1.384
 2UX  C5   C4   aromatic  1.388  0.020  1.388
 2UX  C19  C18  aromatic  1.368  0.020  1.368
 2UX  C1   C2   aromatic  1.396  0.020  1.396
 2UX  C4   C3   aromatic  1.384  0.020  1.384
 2UX  C2   C3   aromatic  1.396  0.020  1.396
 2UX  C2   C7   single    1.475  0.020  1.475
 2UX  C12  C7   aromatic  1.392  0.020  1.392
 2UX  C12  C11  aromatic  1.386  0.020  1.386
 2UX  C7   C8   aromatic  1.394  0.020  1.394
 2UX  C11  C10  aromatic  1.391  0.020  1.391
 2UX  C8   C9   aromatic  1.384  0.020  1.384
 2UX  C10  C9   aromatic  1.395  0.020  1.395
 2UX  C10  C13  single    1.528  0.020  1.528
 2UX  O1   C13  single    1.401  0.020  1.401
 2UX  F3   C20  single    1.337  0.020  1.337
 2UX  C13  C20  single    1.541  0.020  1.541
 2UX  C13  C14  single    1.527  0.020  1.527
 2UX  C20  F1   single    1.341  0.020  1.341
 2UX  C20  F2   single    1.336  0.020  1.336
 2UX  C19  H1   single    0.930  0.020  1.080
 2UX  C18  H2   single    0.930  0.020  1.080
 2UX  N2   H3   single    0.860  0.020  1.020
 2UX  N2   H4   single    0.860  0.020  1.020
 2UX  C16  H5   single    0.930  0.020  1.080
 2UX  C6   H6   single    0.930  0.020  1.080
 2UX  C1   H7   single    0.930  0.020  1.080
 2UX  C4   H8   single    0.930  0.020  1.080
 2UX  C3   H9   single    0.930  0.020  1.080
 2UX  C12  H10  single    0.930  0.020  1.080
 2UX  C11  H11  single    0.930  0.020  1.080
 2UX  C8   H12  single    0.930  0.020  1.080
 2UX  C9   H13  single    0.930  0.020  1.080
 2UX  C14  H14  single    0.970  0.020  1.090
 2UX  C14  H15  single    0.970  0.020  1.090
 2UX  C14  H16  single    0.970  0.020  1.090
 2UX  O1   H17  single    0.850  0.020  0.980

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
 2UX  H1   C19  C15  121.24  3.000
 2UX  H1   C19  C18  119.84  3.000
 2UX  C15  C19  C18  118.92  3.000
 2UX  H2   C18  C17  120.40  3.000
 2UX  H2   C18  C19  120.85  3.000
 2UX  C17  C18  C19  118.75  3.000
 2UX  N1   C17  N2   117.13  3.000
 2UX  N2   C17  C18  120.96  3.000
 2UX  N1   C17  C18  121.90  3.000
 2UX  H4   N2   H3   117.84  3.000
 2UX  H4   N2   C17  119.93  3.000
 2UX  H3   N2   C17  121.45  3.000
 2UX  C16  N1   C17  118.68  3.000
 2UX  H5   C16  C15  120.70  3.000
 2UX  H5   C16  N1   115.97  3.000
 2UX  C15  C16  N1   123.33  3.000
 2UX  S1   C15  C16  120.66  3.000
 2UX  S1   C15  C19  120.92  3.000
 2UX  C16  C15  C19  118.42  3.000
 2UX  C5   S1   O3   107.52  3.000
 2UX  C5   S1   O2   107.82  3.000
 2UX  O3   S1   O2   119.71  3.000
 2UX  C5   S1   C15  104.50  3.000
 2UX  O2   S1   C15  108.05  3.000
 2UX  O3   S1   C15  108.22  3.000
 2UX  C4   C5   C6   120.97  3.000
 2UX  C4   C5   S1   119.69  3.000
 2UX  C6   C5   S1   119.33  3.000
 2UX  H6   C6   C1   119.62  3.000
 2UX  H6   C6   C5   121.18  3.000
 2UX  C1   C6   C5   119.20  3.000
 2UX  H7   C1   C2   120.06  3.000
 2UX  H7   C1   C6   118.89  3.000
 2UX  C2   C1   C6   121.04  3.000
 2UX  H8   C4   C3   119.62  3.000
 2UX  H8   C4   C5   121.15  3.000
 2UX  C3   C4   C5   119.23  3.000
 2UX  H9   C3   C2   120.17  3.000
 2UX  H9   C3   C4   118.86  3.000
 2UX  C2   C3   C4   120.96  3.000
 2UX  C7   C2   C3   120.92  3.000
 2UX  C7   C2   C1   120.47  3.000
 2UX  C3   C2   C1   118.61  3.000
 2UX  C8   C7   C12  117.85  3.000
 2UX  C8   C7   C2   121.18  3.000
 2UX  C12  C7   C2   120.97  3.000
 2UX  H10  C12  C11  118.70  3.000
 2UX  H10  C12  C7   120.22  3.000
 2UX  C11  C12  C7   121.06  3.000
 2UX  H11  C11  C10  121.44  3.000
 2UX  H11  C11  C12  117.44  3.000
 2UX  C10  C11  C12  121.10  3.000
 2UX  H12  C8   C9   118.71  3.000
 2UX  H12  C8   C7   120.23  3.000
 2UX  C9   C8   C7   121.06  3.000
 2UX  H13  C9   C10  121.18  3.000
 2UX  H13  C9   C8   117.75  3.000
 2UX  C10  C9   C8   121.07  3.000
 2UX  C13  C10  C9   121.24  3.000
 2UX  C13  C10  C11  120.88  3.000
 2UX  C9   C10  C11  117.85  3.000
 2UX  O1   C13  C14  106.26  3.000
 2UX  C14  C13  C20  110.34  3.000
 2UX  O1   C13  C20  107.31  3.000
 2UX  C14  C13  C10  110.82  3.000
 2UX  C20  C13  C10  109.35  3.000
 2UX  O1   C13  C10  112.66  3.000
 2UX  F1   C20  F3   107.05  3.000
 2UX  F1   C20  F2   106.95  3.000
 2UX  F3   C20  F2   106.94  3.000
 2UX  F2   C20  C13  111.73  3.000
 2UX  F1   C20  C13  110.96  3.000
 2UX  F3   C20  C13  112.89  3.000
 2UX  H16  C14  H15  108.27  3.000
 2UX  H16  C14  H14  107.75  3.000
 2UX  H15  C14  H14  108.15  3.000
 2UX  H16  C14  C13  109.02  3.000
 2UX  H15  C14  C13  111.21  3.000
 2UX  H14  C14  C13  112.30  3.000
 2UX  H17  O1   C13  111.16  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
 2UX  CONST_01  N1   C16  C15  C19    0.00   0.0  0
 2UX  CONST_02  N1   C17  C18  C19    0.00   0.0  0
 2UX  CONST_03  C16  N1   C17  C18    0.00   0.0  0
 2UX  CONST_04  C16  C15  C19  C18    0.00   0.0  0
 2UX  CONST_05  C15  C16  N1   C17    0.00   0.0  0
 2UX  CONST_06  C15  C19  C18  C17    0.00   0.0  0
 2UX  CONST_07  C2   C1   C6   C5     0.00   0.0  0
 2UX  CONST_08  C2   C3   C4   C5     0.00   0.0  0
 2UX  CONST_09  C3   C4   C5   C6     0.00   0.0  0
 2UX  CONST_10  C3   C2   C1   C6     0.00   0.0  0
 2UX  CONST_11  C7   C2   C1   C6   180.00   0.0  0
 2UX  CONST_12  C4   C5   C6   C1     0.00   0.0  0
 2UX  CONST_13  C4   C3   C2   C1     0.00   0.0  0
 2UX  CONST_16  C7   C2   C3   C4   180.00   0.0  0
 2UX  CONST_19  C11  C12  C7   C2   180.00   0.0  0
 2UX  CONST_20  C9   C8   C7   C2   180.00   0.0  0
 2UX  CONST_21  C10  C11  C12  C7     0.00   0.0  0
 2UX  CONST_22  C10  C9   C8   C7     0.00   0.0  0
 2UX  CONST_23  C9   C8   C7   C12    0.00   0.0  0
 2UX  CONST_24  C9   C10  C11  C12    0.00   0.0  0
 2UX  CONST_25  C8   C7   C12  C11    0.00   0.0  0
 2UX  CONST_26  C8   C9   C10  C11    0.00   0.0  0
 2UX  CONST_27  N2   C17  C18  C19  180.00   0.0  0
 2UX  CONST_28  S1   C15  C19  C18  180.00   0.0  0
 2UX  CONST_29  C16  N1   C17  N2   180.00   0.0  0
 2UX  CONST_30  S1   C15  C16  N1   180.00   0.0  0
 2UX  CONST_31  C1   C6   C5   S1   180.00   0.0  0
 2UX  CONST_32  C3   C4   C5   S1   180.00   0.0  0
 2UX  CONST_33  C13  C10  C11  C12  180.00   0.0  0
 2UX  CONST_34  C13  C10  C9   C8   180.00   0.0  0
 2UX  CONST_35  H5   C16  C15  C19  180.00   0.0  0
 2UX  CONST_36  H1   C19  C18  C17  180.00   0.0  0
 2UX  CONST_37  H2   C18  C17  N1   180.00   0.0  0
 2UX  CONST_38  H7   C1   C6   C5   180.00   0.0  0
 2UX  CONST_39  H9   C3   C4   C5   180.00   0.0  0
 2UX  CONST_40  H8   C4   C5   C6   180.00   0.0  0
 2UX  CONST_41  H6   C6   C5   C4   180.00   0.0  0
 2UX  CONST_42  H10  C12  C7   C2     0.00   0.0  0
 2UX  CONST_43  H12  C8   C7   C2     0.00   0.0  0
 2UX  CONST_44  H11  C11  C12  C7   180.00   0.0  0
 2UX  CONST_45  H13  C9   C8   C7   180.00   0.0  0
 2UX  CONST_46  H3   N2   C17  C18    0.00   0.0  0
 2UX  CONST_47  H4   N2   C17  C18  180.00   0.0  0
 2UX  Var_01    C5   S1   C15  C19  -89.37  30.0  2
 2UX  Var_02    C6   C5   S1   C15  -91.09  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
 2UX  chir_01  C13  C10  C20  C14  positiv

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
 2UX  plan-1  C19  0.020
 2UX  plan-1  C18  0.020
 2UX  plan-1  C17  0.020
 2UX  plan-1  N2   0.020
 2UX  plan-1  N1   0.020
 2UX  plan-1  C16  0.020
 2UX  plan-1  C15  0.020
 2UX  plan-1  S1   0.020
 2UX  plan-1  H1   0.020
 2UX  plan-1  H2   0.020
 2UX  plan-1  H5   0.020
 2UX  plan-2  S1   0.020
 2UX  plan-2  C5   0.020
 2UX  plan-2  C6   0.020
 2UX  plan-2  C1   0.020
 2UX  plan-2  C4   0.020
 2UX  plan-2  C3   0.020
 2UX  plan-2  C2   0.020
 2UX  plan-2  C7   0.020
 2UX  plan-2  H6   0.020
 2UX  plan-2  H7   0.020
 2UX  plan-2  H8   0.020
 2UX  plan-2  H9   0.020
 2UX  plan-3  C2   0.020
 2UX  plan-3  C7   0.020
 2UX  plan-3  C12  0.020
 2UX  plan-3  C11  0.020
 2UX  plan-3  C8   0.020
 2UX  plan-3  C9   0.020
 2UX  plan-3  C10  0.020
 2UX  plan-3  C13  0.020
 2UX  plan-3  H10  0.020
 2UX  plan-3  H11  0.020
 2UX  plan-3  H12  0.020
 2UX  plan-3  H13  0.020
 2UX  plan-4  C17  0.020
 2UX  plan-4  N2   0.020
 2UX  plan-4  H3   0.020
 2UX  plan-4  H4   0.020

