# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 25 03:11:26 2022
#   Inital geometry file: a 128 line input string
#   Ligand name: N-{4-[({(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl}carbamothioyl)amino]phenyl}-1,3-thiazole-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](NC(=S)Nc1ccc(NC(=O)c2cscn2)cc1)c3cc(cc(c3)C(F)(F)F)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
 WCY  WCY  N-{4-[({(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl}carbamothioyl)amino]phenyl}-1,3-thiazole-4-carboxamide  ligand  50  34  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_WCY
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
 WCY  C33  C  CR15  0  -0.216  204.6539  207.9739  252.7610
 WCY  C4   C  CR16  0  -0.343  191.9488  211.3531  256.8633
 WCY  C7   C  CR6   0  -0.155  192.9208  210.3456  259.2492
 WCY  C6   C  CR16  0  -0.341  191.8186  209.7508  258.6605
 WCY  C9   C  CT    0   1.060  193.5068  209.8182  260.5228
 WCY  C21  C  CR6   0   0.307  197.2080  210.9492  254.0637
 WCY  C8   C  CR16  0  -0.317  193.5303  211.4456  258.6549
 WCY  C18  C  C     0   0.401  195.6197  212.0702  255.5527
 WCY  C26  C  CR16  0  -0.235  198.4370  211.5839  254.2056
 WCY  C1   C  CH3   0  -0.665  192.8169  214.2729  256.4727
 WCY  C2   C  CH1   0  -0.191  193.7574  213.1212  256.7948
 WCY  C22  C  CR16  0  -0.274  197.1754  209.6421  253.6040
 WCY  C23  C  CR16  0  -0.318  198.3428  208.9543  253.3008
 WCY  C24  C  CR6   0   0.384  199.5765  209.5795  253.4748
 WCY  C25  C  CR16  0  -0.357  199.6042  210.9039  253.9237
 WCY  C28  C  C     0   0.514  201.0852  207.6802  252.9518
 WCY  C3   C  CR6   0   0.215  193.0545  211.9535  257.4576
 WCY  C30  C  CR5   0   0.207  202.5370  207.4151  252.7944
 WCY  C31  C  CR15  0  -0.499  203.0541  206.1867  252.5148
 WCY  C5   C  CR6   0  -0.152  191.3285  210.2706  257.4671
 WCY  F10  F  F     0  -0.299  192.8263  208.7814  261.0150
 WCY  F11  F  F     0  -0.312  194.7718  209.4105  260.3475
 WCY  F12  F  F     0  -0.312  193.5401  210.7598  261.4752
 WCY  F14  F  F     0  -0.306  189.3028  209.0931  257.6925
 WCY  F15  F  F     0  -0.304  189.4608  210.4586  256.0392
 WCY  F16  F  F     0  -0.312  190.5472  208.6085  256.0045
 WCY  N17  N  NH1   0  -0.601  194.4317  212.6904  255.5835
 WCY  N27  N  NH1   0  -0.757  200.8091  208.9778  253.2188
 WCY  N34  N  N     0  -0.386  203.4539  208.4173  252.9307
 WCY  O29  O  O     0  -0.451  200.2637  206.7867  252.8465
 WCY  S19  S  S1    0  -0.403  196.5699  211.8606  256.9227
 WCY  S32  S  S2    0   0.262  204.7511  206.2910  252.4196
 WCY  H1   H  HCR5  0   0.310  205.5432  208.5855  252.8232
 WCY  H2   H  HCR6  0   0.281  191.5722  211.7416  255.9249
 WCY  H3   H  HCR6  0   0.285  191.3411  208.8969  259.1215
 WCY  H4   H  HCR6  0   0.277  194.3922  211.9128  259.1148
 WCY  H5   H  HCR6  0   0.267  198.4826  212.6108  254.5409
 WCY  H6   H  HCH3  0   0.253  192.3105  214.6033  257.3783
 WCY  H7   H  HCH3  0   0.253  193.3779  215.1154  256.0693
 WCY  H8   H  HCH3  0   0.238  192.0530  213.9953  255.7446
 WCY  H9   H  HCH1  0   0.277  194.5266  213.4834  257.4778
 WCY  H10  H  HCR6  0   0.267  196.2233  209.1405  253.4825
 WCY  H11  H  HCR6  0   0.281  198.2763  207.9407  252.9425
 WCY  H12  H  HCR6  0   0.273  200.5548  211.4092  254.0489
 WCY  H13  H  HCR5  0   0.319  202.5283  205.2570  252.3664
 WCY  H14  H  HNH1  0   0.406  193.9031  212.7658  254.7249
 WCY  H15  H  HNH1  0   0.408  195.3186  211.6375  253.5876
 WCY  H16  H  HNH1  0   0.423  201.6185  209.5798  253.3011
 WCY  N20  N  NH1   0  -0.721  196.0001  211.6279  254.3349
 WCY  C13  C  CT    0   1.059  190.1569  209.6117  256.8032

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
 WCY  C31  S32  aromatic  1.703  0.020  1.703
 WCY  C31  C30  aromatic  1.362  0.020  1.362
 WCY  S32  C33  aromatic  1.720  0.020  1.720
 WCY  O29  C28  double    1.218  0.020  1.218
 WCY  C30  C28  single    1.484  0.020  1.484
 WCY  C30  N34  aromatic  1.365  0.020  1.365
 WCY  C28  N27  single    1.353  0.020  1.353
 WCY  C33  N34  aromatic  1.290  0.020  1.290
 WCY  C23  C22  aromatic  1.388  0.020  1.388
 WCY  C23  C24  aromatic  1.394  0.020  1.394
 WCY  N27  C24  single    1.395  0.020  1.395
 WCY  C22  C21  aromatic  1.386  0.020  1.386
 WCY  C24  C25  aromatic  1.399  0.020  1.399
 WCY  C21  N20  single    1.412  0.020  1.412
 WCY  C21  C26  aromatic  1.390  0.020  1.390
 WCY  C25  C26  aromatic  1.380  0.020  1.380
 WCY  N20  C18  single    1.350  0.020  1.350
 WCY  N17  C18  single    1.340  0.020  1.340
 WCY  N17  C2   single    1.452  0.020  1.452
 WCY  C18  S19  double    1.680  0.020  1.680
 WCY  C1   C2   single    1.521  0.020  1.521
 WCY  F15  C13  single    1.336  0.020  1.336
 WCY  C2   C3   single    1.516  0.020  1.516
 WCY  F16  C13  single    1.340  0.020  1.340
 WCY  C4   C3   aromatic  1.391  0.020  1.391
 WCY  C4   C5   aromatic  1.386  0.020  1.386
 WCY  C13  C5   single    1.499  0.020  1.499
 WCY  C13  F14  single    1.338  0.020  1.338
 WCY  C3   C8   aromatic  1.385  0.020  1.385
 WCY  C5   C6   aromatic  1.391  0.020  1.391
 WCY  C8   C7   aromatic  1.391  0.020  1.391
 WCY  C6   C7   aromatic  1.384  0.020  1.384
 WCY  C7   C9   single    1.498  0.020  1.498
 WCY  F11  C9   single    1.341  0.020  1.341
 WCY  C9   F10  single    1.334  0.020  1.334
 WCY  C9   F12  single    1.340  0.020  1.340
 WCY  C33  H1   single    0.930  0.020  1.080
 WCY  C4   H2   single    0.930  0.020  1.080
 WCY  C6   H3   single    0.930  0.020  1.080
 WCY  C8   H4   single    0.930  0.020  1.080
 WCY  C26  H5   single    0.930  0.020  1.080
 WCY  C1   H6   single    0.970  0.020  1.090
 WCY  C1   H7   single    0.970  0.020  1.090
 WCY  C1   H8   single    0.970  0.020  1.090
 WCY  C2   H9   single    0.970  0.020  1.090
 WCY  C22  H10  single    0.930  0.020  1.080
 WCY  C23  H11  single    0.930  0.020  1.080
 WCY  C25  H12  single    0.930  0.020  1.080
 WCY  C31  H13  single    0.930  0.020  1.080
 WCY  N17  H14  single    0.860  0.020  1.020
 WCY  N20  H15  single    0.860  0.020  1.020
 WCY  N27  H16  single    0.860  0.020  1.020

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
 WCY  H1   C33  S32  121.23  3.000
 WCY  H1   C33  N34  124.26  3.000
 WCY  S32  C33  N34  114.51  3.000
 WCY  H2   C4   C5   120.12  3.000
 WCY  H2   C4   C3   119.44  3.000
 WCY  C5   C4   C3   120.44  3.000
 WCY  C8   C7   C9   118.06  3.000
 WCY  C9   C7   C6   121.46  3.000
 WCY  C8   C7   C6   120.48  3.000
 WCY  H3   C6   C5   120.34  3.000
 WCY  H3   C6   C7   120.65  3.000
 WCY  C5   C6   C7   119.01  3.000
 WCY  F12  C9   F11  106.45  3.000
 WCY  F12  C9   F10  107.26  3.000
 WCY  F11  C9   F10  107.05  3.000
 WCY  F12  C9   C7   111.51  3.000
 WCY  F10  C9   C7   112.81  3.000
 WCY  F11  C9   C7   111.41  3.000
 WCY  N20  C21  C22  119.80  3.000
 WCY  N20  C21  C26  121.14  3.000
 WCY  C22  C21  C26  119.02  3.000
 WCY  H4   C8   C3   118.84  3.000
 WCY  H4   C8   C7   120.56  3.000
 WCY  C3   C8   C7   120.59  3.000
 WCY  S19  C18  N20  122.35  3.000
 WCY  S19  C18  N17  122.69  3.000
 WCY  N20  C18  N17  114.96  3.000
 WCY  H5   C26  C25  119.71  3.000
 WCY  H5   C26  C21  120.16  3.000
 WCY  C25  C26  C21  120.12  3.000
 WCY  H8   C1   H7   108.06  3.000
 WCY  H8   C1   H6   107.85  3.000
 WCY  H7   C1   H6   108.22  3.000
 WCY  H8   C1   C2   112.42  3.000
 WCY  H7   C1   C2   110.21  3.000
 WCY  H6   C1   C2   109.95  3.000
 WCY  H9   C2   N17  107.07  3.000
 WCY  H9   C2   C3   108.00  3.000
 WCY  N17  C2   C3   110.59  3.000
 WCY  H9   C2   C1   108.50  3.000
 WCY  C3   C2   C1   112.90  3.000
 WCY  N17  C2   C1   109.58  3.000
 WCY  H10  C22  C23  119.03  3.000
 WCY  H10  C22  C21  119.65  3.000
 WCY  C23  C22  C21  121.32  3.000
 WCY  H11  C23  C24  121.21  3.000
 WCY  H11  C23  C22  119.14  3.000
 WCY  C24  C23  C22  119.65  3.000
 WCY  N27  C24  C25  116.73  3.000
 WCY  C25  C24  C23  118.83  3.000
 WCY  N27  C24  C23  124.44  3.000
 WCY  H12  C25  C24  119.73  3.000
 WCY  H12  C25  C26  119.25  3.000
 WCY  C24  C25  C26  121.02  3.000
 WCY  O29  C28  N27  125.64  3.000
 WCY  N27  C28  C30  113.06  3.000
 WCY  O29  C28  C30  121.30  3.000
 WCY  C2   C3   C8   120.09  3.000
 WCY  C8   C3   C4   118.94  3.000
 WCY  C2   C3   C4   120.95  3.000
 WCY  N34  C30  C31  115.32  3.000
 WCY  N34  C30  C28  121.02  3.000
 WCY  C31  C30  C28  123.66  3.000
 WCY  H13  C31  S32  122.07  3.000
 WCY  H13  C31  C30  128.38  3.000
 WCY  S32  C31  C30  109.55  3.000
 WCY  C13  C5   C6   119.41  3.000
 WCY  C6   C5   C4   120.53  3.000
 WCY  C13  C5   C4   120.01  3.000
 WCY  H14  N17  C2   116.33  3.000
 WCY  H14  N17  C18  118.57  3.000
 WCY  C2   N17  C18  124.62  3.000
 WCY  H16  N27  C28  115.04  3.000
 WCY  H16  N27  C24  115.79  3.000
 WCY  C28  N27  C24  129.05  3.000
 WCY  C30  N34  C33  111.05  3.000
 WCY  C31  S32  C33   89.57  3.000
 WCY  H15  N20  C18  118.25  3.000
 WCY  H15  N20  C21  116.05  3.000
 WCY  C18  N20  C21  124.87  3.000
 WCY  F16  C13  F15  106.58  3.000
 WCY  F16  C13  F14  106.97  3.000
 WCY  F15  C13  F14  107.05  3.000
 WCY  F14  C13  C5   112.02  3.000
 WCY  F16  C13  C5   111.42  3.000
 WCY  F15  C13  C5   112.44  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
 WCY  CONST_01  C30  C31  S32  C33    0.00   0.0  0
 WCY  CONST_02  C31  C30  N34  C33    0.00   0.0  0
 WCY  CONST_03  C7   C8   C3   C4     0.00   0.0  0
 WCY  CONST_04  C7   C6   C5   C4     0.00   0.0  0
 WCY  CONST_05  C3   C4   C5   C6     0.00   0.0  0
 WCY  CONST_06  C3   C8   C7   C6     0.00   0.0  0
 WCY  CONST_07  C24  C23  C22  C21    0.00   0.0  0
 WCY  CONST_08  C24  C25  C26  C21    0.00   0.0  0
 WCY  CONST_09  C5   C4   C3   C8     0.00   0.0  0
 WCY  CONST_10  C5   C6   C7   C8     0.00   0.0  0
 WCY  CONST_11  C23  C22  C21  C26    0.00   0.0  0
 WCY  CONST_12  C23  C24  C25  C26    0.00   0.0  0
 WCY  CONST_13  C25  C24  C23  C22    0.00   0.0  0
 WCY  CONST_14  C25  C26  C21  C22    0.00   0.0  0
 WCY  CONST_15  S32  C33  N34  C30    0.00   0.0  0
 WCY  CONST_16  N34  C33  S32  C31    0.00   0.0  0
 WCY  CONST_17  S32  C31  C30  N34    0.00   0.0  0
 WCY  CONST_18  C28  C30  N34  C33  180.00   0.0  0
 WCY  CONST_19  C2   C3   C8   C7   180.00   0.0  0
 WCY  CONST_20  C13  C5   C6   C7   180.00   0.0  0
 WCY  CONST_21  C3   C8   C7   C9   180.00   0.0  0
 WCY  CONST_22  C5   C6   C7   C9   180.00   0.0  0
 WCY  CONST_23  C3   C4   C5   C13  180.00   0.0  0
 WCY  CONST_24  N27  C24  C25  C26  180.00   0.0  0
 WCY  CONST_25  C5   C4   C3   C2   180.00   0.0  0
 WCY  CONST_26  N27  C24  C23  C22  180.00   0.0  0
 WCY  CONST_27  N20  C21  C22  C23  180.00   0.0  0
 WCY  CONST_28  N20  C21  C26  C25  180.00   0.0  0
 WCY  CONST_29  S32  C31  C30  C28  180.00   0.0  0
 WCY  CONST_30  H13  C31  S32  C33  180.00   0.0  0
 WCY  CONST_31  H4   C8   C3   C4   180.00   0.0  0
 WCY  CONST_32  H3   C6   C5   C4   180.00   0.0  0
 WCY  CONST_33  H2   C4   C5   C6   180.00   0.0  0
 WCY  CONST_34  H11  C23  C22  C21  180.00   0.0  0
 WCY  CONST_35  H12  C25  C26  C21  180.00   0.0  0
 WCY  CONST_36  H10  C22  C21  C26  180.00   0.0  0
 WCY  CONST_37  H5   C26  C21  C22  180.00   0.0  0
 WCY  CONST_38  H1   C33  N34  C30  180.00   0.0  0
 WCY  CONST_39  C30  C28  N27  C24  180.00   0.0  0
 WCY  CONST_42  C28  N27  C24  C23    0.00   0.0  0
 WCY  CONST_43  C28  N27  C24  C25  180.00   0.0  0
 WCY  CONST_45  H16  N27  C24  C23  180.00   0.0  0
 WCY  CONST_46  O29  C28  N27  C24    0.00   0.0  0
 WCY  CONST_47  N17  C18  N20  C21  180.00   0.0  0
 WCY  CONST_48  S19  C18  N20  C21    0.00   0.0  0
 WCY  CONST_49  N20  C18  N17  C2   180.00   0.0  0
 WCY  CONST_50  S19  C18  N17  C2     0.00   0.0  0
 WCY  CONST_51  H14  N17  C18  N20    0.00   0.0  0
 WCY  Var_01    F15  C13  C5   C4   -28.73  30.0  2
 WCY  Var_02    F11  C9   C7   C6   118.15  30.0  2
 WCY  Var_03    O29  C28  C30  C31    0.60  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
 WCY  chir_01  C2  N17  C1  C3  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
 WCY  plan-1  C33  0.020
 WCY  plan-1  C28  0.020
 WCY  plan-1  C30  0.020
 WCY  plan-1  C31  0.020
 WCY  plan-1  N34  0.020
 WCY  plan-1  S32  0.020
 WCY  plan-1  H1   0.020
 WCY  plan-1  H13  0.020
 WCY  plan-2  C4   0.020
 WCY  plan-2  C7   0.020
 WCY  plan-2  C6   0.020
 WCY  plan-2  C9   0.020
 WCY  plan-2  C8   0.020
 WCY  plan-2  C2   0.020
 WCY  plan-2  C3   0.020
 WCY  plan-2  C5   0.020
 WCY  plan-2  H2   0.020
 WCY  plan-2  H3   0.020
 WCY  plan-2  H4   0.020
 WCY  plan-2  C13  0.020
 WCY  plan-3  C21  0.020
 WCY  plan-3  C26  0.020
 WCY  plan-3  C22  0.020
 WCY  plan-3  C23  0.020
 WCY  plan-3  C24  0.020
 WCY  plan-3  C25  0.020
 WCY  plan-3  N27  0.020
 WCY  plan-3  H5   0.020
 WCY  plan-3  H10  0.020
 WCY  plan-3  H11  0.020
 WCY  plan-3  H12  0.020
 WCY  plan-3  N20  0.020
 WCY  plan-4  C24  0.020
 WCY  plan-4  C28  0.020
 WCY  plan-4  C30  0.020
 WCY  plan-4  N27  0.020
 WCY  plan-4  O29  0.020
 WCY  plan-4  H16  0.020
 WCY  plan-5  C21  0.020
 WCY  plan-5  C18  0.020
 WCY  plan-5  C2   0.020
 WCY  plan-5  N17  0.020
 WCY  plan-5  S19  0.020
 WCY  plan-5  H14  0.020
 WCY  plan-5  H15  0.020
 WCY  plan-5  N20  0.020

