# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 18:29:41 2020
#   Inital geometry file: a 134 line input string
#   Ligand name: 2-methyl-2-(4-{[({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}carbonyl)amino]methyl}phenoxy)propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1nc(sc1C(=O)NCc2ccc(OC(C)(C)C(O)=O)cc2)c3ccc(cc3)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
 735  735  '2-methyl-2-(4-{[({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}carbonyl)amino]methyl}phenoxy)propanoic acid'  ligand  53  33  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_735
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
 735  C1   C  CH3    0  -0.795  11.4577  38.7878  30.6917
 735  C2   C  CR5    0   0.393  12.9244  38.6269  30.4620
 735  N3   N  N      0  -0.414  13.7786  38.9617  31.4643
 735  C4   C  CR5    0   0.036  15.0258  38.7982  31.1287
 735  S5   S  S2     0   0.292  15.2515  38.2245  29.5251
 735  C6   C  CR5    0  -0.416  13.5461  38.1863  29.3199
 735  C7   C  C      0   0.552  13.0633  37.7632  27.9915
 735  O8   O  O      0  -0.481  13.8401  37.7429  27.0452
 735  N9   N  NH1    0  -0.657  11.7746  37.4076  27.8901
 735  C10  C  CH2    0  -0.361  11.1836  37.0438  26.6193
 735  C11  C  CR6    0   0.090  11.0348  38.2115  25.6783
 735  C12  C  CR16   0  -0.274  10.4692  39.4132  26.0985
 735  C13  C  CR16   0  -0.353  10.3126  40.4728  25.2249
 735  C14  C  CR6    0   0.386  10.7092  40.3667  23.8869
 735  O15  O  O2     0  -0.494  10.5177  41.4670  23.1422
 735  C16  C  CT     0   0.083  10.8821  41.5289  21.7561
 735  C17  C  CH3    0  -0.673  10.3056  42.8614  21.2827
 735  C18  C  CH3    0  -0.662  12.3985  41.5609  21.6055
 735  C19  C  C      0   0.400  10.1772  40.4063  20.9393
 735  O20  O  OC    -1  -0.596  10.8019  39.9625  19.9577
 735  O21  O  O      0  -0.593   9.0327  40.0961  21.3095
 735  C22  C  CR16   0  -0.355  11.2732  39.1666  23.4570
 735  C23  C  CR16   0  -0.306  11.4306  38.1154  24.3533
 735  C24  C  C      0   0.099  16.1422  39.0898  32.0274
 735  C25  C  C1     0  -0.307  17.4647  38.8587  31.6498
 735  C26  C  C1     0  -0.250  18.5047  39.1532  32.5118
 735  C27  C  C      0  -0.203  18.2365  39.6846  33.7684
 735  C28  C  C1     0  -0.258  16.9220  39.9111  34.1576
 735  C29  C  C1     0  -0.267  15.8833  39.6166  33.2924
 735  C30  C  CT     0   1.054  19.3695  39.9649  34.7052
 735  F31  F  F      0  -0.303  19.0370  40.8403  35.6585
 735  F32  F  F      0  -0.308  20.4351  40.4629  34.0671
 735  F33  F  F      0  -0.313  19.7808  38.8495  35.3271
 735  H34  H  HCH3   0   0.260  10.9541  39.2340  29.8349
 735  H35  H  HCH3   0   0.267  10.9781  37.8300  30.9054
 735  H36  H  HCH3   0   0.280  11.2896  39.4318  31.5520
 735  H37  H  H      0   0.274  14.8639  39.8014  33.6004
 735  H38  H  H      0   0.279  16.6890  40.3218  35.1303
 735  H39  H  H      0   0.284  19.5200  38.9662  32.1889
 735  H40  H  H      0   0.269  17.7047  38.4456  30.6778
 735  H41  H  HNH1   0   0.422  11.2120  37.3076  28.7170
 735  H42  H  HCH2   0   0.271  10.2082  36.6132  26.8481
 735  H43  H  HCH2   0   0.258  11.7710  36.2560  26.1428
 735  H44  H  HCR6   0   0.247  11.8794  37.1959  23.9954
 735  H45  H  HCR6   0   0.268  11.6067  39.0221  22.4397
 735  H46  H  HCR6   0   0.252   9.8742  41.4004  25.5726
 735  H47  H  HCR6   0   0.244  10.1498  39.5337  27.1275
 735  H48  H  HCH3   0   0.229  10.5018  42.9950  20.2188
 735  H49  H  HCH3   0   0.235   9.2268  42.9025  21.4349
 735  H50  H  HCH3   0   0.231  10.7643  43.6975  21.8146
 735  H51  H  HCH3   0   0.232  12.6682  41.7556  20.5693
 735  H52  H  HCH3   0   0.233  12.8863  40.6324  21.8985
 735  H53  H  HCH3   0   0.220  12.8171  42.3659  22.2132

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
 735  C1   H36  single    0.970  0.020  1.090
 735  C1   C2   single    1.493  0.020  1.493
 735  C1   H34  single    0.970  0.020  1.090
 735  C1   H35  single    0.970  0.020  1.090
 735  C2   C6   aromatic  1.373  0.020  1.373
 735  C2   N3   aromatic  1.359  0.020  1.359
 735  N3   C4   aromatic  1.302  0.020  1.302
 735  C4   S5   aromatic  1.718  0.020  1.718
 735  C4   C24  single    1.462  0.020  1.462
 735  S5   C6   aromatic  1.718  0.020  1.718
 735  C6   C7   single    1.475  0.020  1.475
 735  C7   O8   double    1.224  0.020  1.224
 735  C7   N9   single    1.341  0.020  1.341
 735  N9   C10  single    1.448  0.020  1.448
 735  N9   H41  single    0.860  0.020  1.020
 735  C10  C11  single    1.507  0.020  1.507
 735  C10  H43  single    0.970  0.020  1.090
 735  C10  H42  single    0.970  0.020  1.090
 735  C11  C23  aromatic  1.386  0.020  1.386
 735  C11  C12  aromatic  1.393  0.020  1.393
 735  C12  C13  aromatic  1.382  0.020  1.382
 735  C12  H47  single    0.930  0.020  1.080
 735  C13  C14  aromatic  1.400  0.020  1.400
 735  C13  H46  single    0.930  0.020  1.080
 735  C14  O15  single    1.342  0.020  1.342
 735  C14  C22  aromatic  1.394  0.020  1.394
 735  O15  C16  single    1.434  0.020  1.434
 735  C16  C19  single    1.557  0.020  1.557
 735  C16  C17  single    1.527  0.020  1.527
 735  C16  C18  single    1.524  0.020  1.524
 735  C17  H50  single    0.970  0.020  1.090
 735  C17  H48  single    0.970  0.020  1.090
 735  C17  H49  single    0.970  0.020  1.090
 735  C18  H51  single    0.970  0.020  1.090
 735  C18  H53  single    0.970  0.020  1.090
 735  C18  H52  single    0.970  0.020  1.090
 735  C19  O21  deloc     1.242  0.020  1.242
 735  C19  O20  deloc     1.245  0.020  1.245
 735  C22  H45  single    0.930  0.020  1.080
 735  C22  C23  aromatic  1.390  0.020  1.390
 735  C23  H44  single    0.930  0.020  1.080
 735  C24  C25  aromatic  1.395  0.020  1.395
 735  C24  C29  aromatic  1.395  0.020  1.395
 735  C25  H40  single    0.930  0.020  1.080
 735  C25  C26  aromatic  1.383  0.020  1.383
 735  C26  H39  single    0.930  0.020  1.080
 735  C26  C27  aromatic  1.390  0.020  1.390
 735  C27  C28  aromatic  1.389  0.020  1.389
 735  C27  C30  single    1.497  0.020  1.497
 735  C28  C29  aromatic  1.383  0.020  1.383
 735  C28  H38  single    0.930  0.020  1.080
 735  C29  H37  single    0.930  0.020  1.080
 735  C30  F32  single    1.338  0.020  1.338
 735  C30  F31  single    1.336  0.020  1.336
 735  C30  F33  single    1.342  0.020  1.342

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
 735  H36  C1   H35  107.26  3.000
 735  H35  C1   H34  108.06  3.000
 735  H36  C1   H34  107.95  3.000
 735  H35  C1   C2   111.52  3.000
 735  H34  C1   C2   112.16  3.000
 735  H36  C1   C2   109.71  3.000
 735  C6   C2   N3   114.08  3.000
 735  N3   C2   C1   118.52  3.000
 735  C6   C2   C1   127.39  3.000
 735  C4   N3   C2   112.40  3.000
 735  C24  C4   S5   122.68  3.000
 735  C24  C4   N3   123.21  3.000
 735  S5   C4   N3   114.11  3.000
 735  C6   S5   C4    89.34  3.000
 735  C7   C6   S5   116.02  3.000
 735  C7   C6   C2   133.85  3.000
 735  S5   C6   C2   110.06  3.000
 735  N9   C7   O8   123.16  3.000
 735  N9   C7   C6   117.30  3.000
 735  O8   C7   C6   119.54  3.000
 735  H41  N9   C10  117.94  3.000
 735  H41  N9   C7   120.14  3.000
 735  C10  N9   C7   121.69  3.000
 735  H43  C10  H42  106.73  3.000
 735  H42  C10  C11  110.40  3.000
 735  H43  C10  C11  109.85  3.000
 735  H42  C10  N9   106.27  3.000
 735  H43  C10  N9   110.16  3.000
 735  C11  C10  N9   113.18  3.000
 735  C23  C11  C12  117.65  3.000
 735  C12  C11  C10  121.34  3.000
 735  C23  C11  C10  121.00  3.000
 735  H47  C12  C13  118.77  3.000
 735  H47  C12  C11  120.12  3.000
 735  C13  C12  C11  121.11  3.000
 735  H46  C13  C14  119.10  3.000
 735  H46  C13  C12  119.96  3.000
 735  C14  C13  C12  120.93  3.000
 735  C22  C14  O15  126.32  3.000
 735  C22  C14  C13  118.34  3.000
 735  O15  C14  C13  115.33  3.000
 735  C16  O15  C14  122.36  3.000
 735  C19  C16  C18  114.44  3.000
 735  C18  C16  C17  109.06  3.000
 735  C19  C16  C17  107.19  3.000
 735  C18  C16  O15  110.43  3.000
 735  C17  C16  O15  103.97  3.000
 735  C19  C16  O15  111.15  3.000
 735  H50  C17  H49  108.59  3.000
 735  H49  C17  H48  108.05  3.000
 735  H50  C17  H48  107.82  3.000
 735  H49  C17  C16  111.29  3.000
 735  H48  C17  C16  109.97  3.000
 735  H50  C17  C16  111.00  3.000
 735  H53  C18  H52  107.89  3.000
 735  H52  C18  H51  107.32  3.000
 735  H53  C18  H51  107.64  3.000
 735  H52  C18  C16  113.65  3.000
 735  H53  C18  C16  109.99  3.000
 735  H51  C18  C16  110.14  3.000
 735  O21  C19  O20  127.45  3.000
 735  O20  C19  C16  116.32  3.000
 735  O21  C19  C16  116.15  3.000
 735  H45  C22  C23  118.10  3.000
 735  C23  C22  C14  119.86  3.000
 735  H45  C22  C14  122.04  3.000
 735  H44  C23  C22  118.38  3.000
 735  H44  C23  C11  119.51  3.000
 735  C22  C23  C11  122.10  3.000
 735  C29  C24  C25  118.96  3.000
 735  C29  C24  C4   119.41  3.000
 735  C25  C24  C4   121.63  3.000
 735  H40  C25  C26  118.30  3.000
 735  C26  C25  C24  120.61  3.000
 735  H40  C25  C24  121.08  3.000
 735  H39  C26  C27  121.13  3.000
 735  C27  C26  C25  119.98  3.000
 735  H39  C26  C25  118.89  3.000
 735  C30  C27  C28  120.69  3.000
 735  C30  C27  C26  119.42  3.000
 735  C28  C27  C26  119.86  3.000
 735  H38  C28  C29  118.79  3.000
 735  H38  C28  C27  121.18  3.000
 735  C29  C28  C27  120.03  3.000
 735  H37  C29  C28  119.57  3.000
 735  H37  C29  C24  119.88  3.000
 735  C28  C29  C24  120.55  3.000
 735  F33  C30  F32  106.64  3.000
 735  F33  C30  F31  106.87  3.000
 735  F32  C30  F31  107.13  3.000
 735  F33  C30  C27  111.50  3.000
 735  F31  C30  C27  112.39  3.000
 735  F32  C30  C27  111.97  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
 735  CONST_01  C4   S5   C6   C2      0.00   0.0  0
 735  CONST_02  S5   C4   N3   C2      0.00   0.0  0
 735  CONST_03  C24  C4   N3   C2    180.00   0.0  0
 735  CONST_04  S5   C6   C2   N3      0.00   0.0  0
 735  CONST_05  C6   S5   C4   N3      0.00   0.0  0
 735  CONST_06  C25  C24  C4   N3    180.00   0.0  0
 735  CONST_07  C29  C24  C4   N3      0.00   0.0  0
 735  CONST_08  C6   C2   N3   C4      0.00   0.0  0
 735  CONST_09  C26  C25  C24  C4    180.00   0.0  0
 735  CONST_10  C28  C29  C24  C4    180.00   0.0  0
 735  CONST_11  C25  C24  C4   S5      0.00   0.0  0
 735  CONST_12  C29  C24  C4   S5    180.00   0.0  0
 735  CONST_13  C24  C4   S5   C6    180.00   0.0  0
 735  CONST_14  C14  C22  C23  C11     0.00   0.0  0
 735  CONST_15  C14  C13  C12  C11     0.00   0.0  0
 735  CONST_16  C22  C23  C11  C12     0.00   0.0  0
 735  CONST_17  C22  C14  C13  C12     0.00   0.0  0
 735  CONST_18  C23  C11  C12  C13     0.00   0.0  0
 735  CONST_19  C23  C22  C14  C13     0.00   0.0  0
 735  CONST_20  C27  C26  C25  C24     0.00   0.0  0
 735  CONST_21  C27  C28  C29  C24     0.00   0.0  0
 735  CONST_22  C28  C29  C24  C25     0.00   0.0  0
 735  CONST_23  C28  C27  C26  C25     0.00   0.0  0
 735  CONST_24  C29  C24  C25  C26     0.00   0.0  0
 735  CONST_25  C29  C28  C27  C26     0.00   0.0  0
 735  CONST_26  S5   C6   C2   C1    180.00   0.0  0
 735  CONST_27  C4   N3   C2   C1    180.00   0.0  0
 735  CONST_28  C7   C6   C2   N3    180.00   0.0  0
 735  CONST_29  C7   C6   S5   C4    180.00   0.0  0
 735  CONST_30  C22  C23  C11  C10   180.00   0.0  0
 735  CONST_31  C13  C12  C11  C10   180.00   0.0  0
 735  CONST_32  O15  C14  C13  C12   180.00   0.0  0
 735  CONST_33  C23  C22  C14  O15   180.00   0.0  0
 735  CONST_34  C30  C27  C26  C25   180.00   0.0  0
 735  CONST_35  C30  C27  C28  C29   180.00   0.0  0
 735  CONST_36  H40  C25  C24  C4      0.00   0.0  0
 735  CONST_37  H37  C29  C24  C4      0.00   0.0  0
 735  CONST_38  H45  C22  C23  C11   180.00   0.0  0
 735  CONST_39  H46  C13  C12  C11   180.00   0.0  0
 735  CONST_40  H44  C23  C11  C12   180.00   0.0  0
 735  CONST_41  H47  C12  C13  C14   180.00   0.0  0
 735  CONST_42  H39  C26  C25  C24   180.00   0.0  0
 735  CONST_43  H38  C28  C29  C24   180.00   0.0  0
 735  CONST_44  C10  N9   C7   C6    180.00   0.0  0
 735  CONST_45  H41  N9   C7   C6      0.00   0.0  0
 735  CONST_46  C10  N9   C7   O8      0.00   0.0  0
 735  Var_01    O8   C7   C6   C2    161.20  30.0  2
 735  Var_02    C23  C11  C10  N9    132.97  30.0  2
 735  Var_03    C22  C14  O15  C16     0.39  30.0  2
 735  Var_04    F32  C30  C27  C26    39.19  30.0  2
 735  Var_05    H36  C1   C2   N3     16.49  30.0  2
 735  Var_06    C11  C10  N9   C7    -69.79  30.0  3
 735  Var_07    C19  C16  O15  C14    57.06  30.0  3
 735  Var_08    O21  C19  C16  O15    34.27  30.0  3
 735  Var_09    H50  C17  C16  O15    62.56  30.0  3
 735  Var_10    H51  C18  C16  O15  -171.66  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
 735  plan-1  C1   0.020
 735  plan-1  C2   0.020
 735  plan-1  N3   0.020
 735  plan-1  C4   0.020
 735  plan-1  S5   0.020
 735  plan-1  C6   0.020
 735  plan-1  C7   0.020
 735  plan-1  C24  0.020
 735  plan-2  C10  0.020
 735  plan-2  C11  0.020
 735  plan-2  C12  0.020
 735  plan-2  C13  0.020
 735  plan-2  C14  0.020
 735  plan-2  O15  0.020
 735  plan-2  C22  0.020
 735  plan-2  C23  0.020
 735  plan-2  H44  0.020
 735  plan-2  H45  0.020
 735  plan-2  H46  0.020
 735  plan-2  H47  0.020
 735  plan-3  C4   0.020
 735  plan-3  C24  0.020
 735  plan-3  C25  0.020
 735  plan-3  C26  0.020
 735  plan-3  C27  0.020
 735  plan-3  C28  0.020
 735  plan-3  C29  0.020
 735  plan-3  C30  0.020
 735  plan-3  H37  0.020
 735  plan-3  H38  0.020
 735  plan-3  H39  0.020
 735  plan-3  H40  0.020
 735  plan-4  C6   0.020
 735  plan-4  C7   0.020
 735  plan-4  O8   0.020
 735  plan-4  N9   0.020
 735  plan-4  C10  0.020
 735  plan-4  H41  0.020
 735  plan-5  C16  0.020
 735  plan-5  C19  0.020
 735  plan-5  O20  0.020
 735  plan-5  O21  0.020

