# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 01:00:35 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  54  33  .  2021-08-05  2021-08-05  
;
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  -0.811  11.2550  38.3355  31.0392
 735  C2   C  CR5   0   0.400  12.6642  38.3946  30.5480
 735  N3   N  N     0  -0.415  13.6317  38.8196  31.4010
 735  C4   C  CR5   0   0.037  14.8131  38.8153  30.8521
 735  S5   S  S2    0   0.296  14.8276  38.2864  29.2190
 735  C6   C  CR5   0  -0.419  13.1262  38.0567  29.2991
 735  C7   C  C     0   0.562  12.4980  37.5603  28.0611
 735  O8   O  O     0  -0.483  13.2041  37.3143  27.0906
 735  N9   N  NH1   0  -0.667  11.1673  37.3960  28.0508
 735  C10  C  CH2   0  -0.369  10.4717  36.9524  26.8622
 735  C11  C  CR6   0   0.114  10.4434  37.9880  25.7660
 735  C12  C  CR16  0  -0.286  10.0345  39.2927  26.0254
 735  C13  C  CR16  0  -0.306   9.9997  40.2401  25.0153
 735  C14  C  CR6   0   0.321  10.3619  39.8947  23.7171
 735  O15  O  O2    0  -0.507  10.2730  40.8529  22.7487
 735  C16  C  CT    0   0.079  11.4530  41.4477  22.2178
 735  C17  C  CH3   0  -0.655  11.0539  42.8762  21.8451
 735  C18  C  CH3   0  -0.694  12.6127  41.4646  23.2095
 735  C19  C  C     0   0.559  11.8222  40.7029  20.9319
 735  O20  O  OH1   0  -0.589  12.9594  41.1484  20.4182
 735  O21  O  O     0  -0.432  11.1510  39.8458  20.4200
 735  C22  C  CR16  0  -0.313  10.7565  38.5915  23.4416
 735  C23  C  CR16  0  -0.298  10.8006  37.6553  24.4664
 735  C24  C  CR6   0   0.098  16.0238  39.2333  31.5581
 735  C25  C  CR16  0  -0.305  17.2903  39.0662  30.9992
 735  C26  C  CR16  0  -0.251  18.4210  39.4750  31.6827
 735  C27  C  CR6   0  -0.203  18.3003  40.0572  32.9393
 735  C28  C  CR16  0  -0.256  17.0429  40.2220  33.5081
 735  C29  C  CR16  0  -0.267  15.9135  39.8136  32.8215
 735  C30  C  CT    0   1.054  19.5322  40.4533  33.6913
 735  F31  F  F     0  -0.304  19.2902  41.4036  34.5993
 735  F32  F  F     0  -0.307  20.4886  40.9172  32.8787
 735  F33  F  F     0  -0.313  20.0609  39.4113  34.3507
 735  H34  H  HCH3  0   0.265  10.6057  39.0259  30.4968
 735  H35  H  HCH3  0   0.267  10.8369  37.3317  30.9499
 735  H36  H  HCH3  0   0.287  11.2192  38.6130  32.0899
 735  H37  H  HCR6  0   0.273  14.9387  39.9530  33.2674
 735  H38  H  HCR6  0   0.279  16.9251  40.6738  34.4834
 735  H39  H  HCR6  0   0.283  19.3896  39.3309  31.2232
 735  H40  H  HCR6  0   0.268  17.4144  38.6086  30.0253
 735  H41  H  HNH1  0   0.429  10.6166  37.6174  28.8611
 735  H42  H  HCH2  0   0.277   9.4563  36.7049  27.1721
 735  H43  H  HCH2  0   0.264  10.9220  36.0302  26.4907
 735  H44  H  HCR6  0   0.253  11.1207  36.6450  24.2409
 735  H45  H  HCR6  0   0.268  11.0306  38.2987  22.4378
 735  H46  H  HCR6  0   0.261   9.6879  41.2546  25.2304
 735  H47  H  HCR6  0   0.250   9.7505  39.5847  27.0296
 735  H48  H  HCH3  0   0.244  11.8852  43.4160  21.3962
 735  H49  H  HCH3  0   0.250  10.2179  42.8866  21.1447
 735  H50  H  HCH3  0   0.252  10.7515  43.4104  22.7463
 735  H51  H  HCH3  0   0.263  13.4497  42.0276  22.8020
 735  H52  H  HCH3  0   0.255  12.9705  40.4672  23.4640
 735  H53  H  HCH3  0   0.255  12.3030  41.9589  24.1309
 735  H54  H  HOH1  0   0.486  13.1512  40.6900  19.5858

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  1.374  0.020  1.374
 735  C2   N3   aromatic  1.358  0.020  1.358
 735  N3   C4   aromatic  1.303  0.020  1.303
 735  C4   S5   aromatic  1.717  0.020  1.717
 735  C4   C24  single    1.462  0.020  1.462
 735  S5   C6   aromatic  1.719  0.020  1.719
 735  C6   C7   single    1.474  0.020  1.474
 735  C7   O8   double    1.225  0.020  1.225
 735  C7   N9   single    1.341  0.020  1.341
 735  N9   C10  single    1.447  0.020  1.447
 735  N9   H41  single    0.860  0.020  1.020
 735  C10  C11  single    1.508  0.020  1.508
 735  C10  H43  single    0.970  0.020  1.090
 735  C10  H42  single    0.970  0.020  1.090
 735  C11  C23  aromatic  1.388  0.020  1.388
 735  C11  C12  aromatic  1.392  0.020  1.392
 735  C12  C13  aromatic  1.385  0.020  1.385
 735  C12  H47  single    0.930  0.020  1.080
 735  C13  C14  aromatic  1.391  0.020  1.391
 735  C13  H46  single    0.930  0.020  1.080
 735  C14  O15  single    1.365  0.020  1.365
 735  C14  C22  aromatic  1.389  0.020  1.389
 735  O15  C16  single    1.424  0.020  1.424
 735  C16  C19  single    1.531  0.020  1.531
 735  C16  C17  single    1.529  0.020  1.529
 735  C16  C18  single    1.526  0.020  1.526
 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  double    1.203  0.020  1.203
 735  C19  O20  single    1.325  0.020  1.325
 735  C22  H45  single    0.930  0.020  1.080
 735  C22  C23  aromatic  1.389  0.020  1.389
 735  C23  H44  single    0.930  0.020  1.080
 735  C24  C25  aromatic  1.394  0.020  1.394
 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  1.390  0.020  1.390
 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    1.337  0.020  1.337
 735  C30  F33  single    1.342  0.020  1.342
 735  O20  H54  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
 735  H36  C1   H35  107.53  3.000
 735  H35  C1   H34  108.25  3.000
 735  H36  C1   H34  107.39  3.000
 735  H35  C1   C2   111.78  3.000
 735  H34  C1   C2   111.89  3.000
 735  H36  C1   C2   109.81  3.000
 735  C6   C2   N3   114.10  3.000
 735  N3   C2   C1   118.56  3.000
 735  C6   C2   C1   127.34  3.000
 735  C4   N3   C2   112.36  3.000
 735  C24  C4   S5   122.71  3.000
 735  C24  C4   N3   123.12  3.000
 735  S5   C4   N3   114.17  3.000
 735  C6   S5   C4    89.34  3.000
 735  C7   C6   S5   115.32  3.000
 735  C7   C6   C2   134.66  3.000
 735  S5   C6   C2   110.02  3.000
 735  N9   C7   O8   122.77  3.000
 735  N9   C7   C6   118.07  3.000
 735  O8   C7   C6   119.15  3.000
 735  H41  N9   C10  117.83  3.000
 735  H41  N9   C7   120.72  3.000
 735  C10  N9   C7   121.40  3.000
 735  H43  C10  H42  106.81  3.000
 735  H42  C10  C11  110.18  3.000
 735  H43  C10  C11  109.91  3.000
 735  H42  C10  N9   106.49  3.000
 735  H43  C10  N9   109.90  3.000
 735  C11  C10  N9   113.31  3.000
 735  C23  C11  C12  118.34  3.000
 735  C12  C11  C10  120.91  3.000
 735  C23  C11  C10  120.73  3.000
 735  H47  C12  C13  119.00  3.000
 735  H47  C12  C11  120.15  3.000
 735  C13  C12  C11  120.84  3.000
 735  H46  C13  C14  119.53  3.000
 735  H46  C13  C12  120.20  3.000
 735  C14  C13  C12  120.27  3.000
 735  C22  C14  O15  122.43  3.000
 735  C22  C14  C13  119.46  3.000
 735  O15  C14  C13  118.07  3.000
 735  C16  O15  C14  120.24  3.000
 735  C19  C16  C18  111.59  3.000
 735  C18  C16  C17  110.27  3.000
 735  C19  C16  C17  108.22  3.000
 735  C18  C16  O15  113.08  3.000
 735  C17  C16  O15  105.35  3.000
 735  C19  C16  O15  108.04  3.000
 735  H50  C17  H49  108.27  3.000
 735  H49  C17  H48  108.41  3.000
 735  H50  C17  H48  108.05  3.000
 735  H49  C17  C16  111.44  3.000
 735  H48  C17  C16  111.38  3.000
 735  H50  C17  C16  109.19  3.000
 735  H53  C18  H52  108.11  3.000
 735  H52  C18  H51  107.97  3.000
 735  H53  C18  H51  107.49  3.000
 735  H52  C18  C16  113.02  3.000
 735  H53  C18  C16  109.77  3.000
 735  H51  C18  C16  110.30  3.000
 735  O21  C19  O20  123.61  3.000
 735  O20  C19  C16  111.65  3.000
 735  O21  C19  C16  124.71  3.000
 735  H54  O20  C19  110.10  3.000
 735  H45  C22  C23  119.65  3.000
 735  C23  C22  C14  119.67  3.000
 735  H45  C22  C14  120.68  3.000
 735  H44  C23  C22  118.97  3.000
 735  H44  C23  C11  119.62  3.000
 735  C22  C23  C11  121.41  3.000
 735  C29  C24  C25  119.00  3.000
 735  C29  C24  C4   119.39  3.000
 735  C25  C24  C4   121.61  3.000
 735  H40  C25  C26  118.40  3.000
 735  C26  C25  C24  120.60  3.000
 735  H40  C25  C24  121.00  3.000
 735  H39  C26  C27  121.17  3.000
 735  C27  C26  C25  119.97  3.000
 735  H39  C26  C25  118.87  3.000
 735  C30  C27  C28  120.51  3.000
 735  C30  C27  C26  119.57  3.000
 735  C28  C27  C26  119.88  3.000
 735  H38  C28  C29  118.82  3.000
 735  H38  C28  C27  121.14  3.000
 735  C29  C28  C27  120.03  3.000
 735  H37  C29  C28  119.57  3.000
 735  H37  C29  C24  119.91  3.000
 735  C28  C29  C24  120.52  3.000
 735  F33  C30  F32  106.63  3.000
 735  F33  C30  F31  106.83  3.000
 735  F32  C30  F31  107.19  3.000
 735  F33  C30  C27  111.46  3.000
 735  F31  C30  C27  112.36  3.000
 735  F32  C30  C27  112.02  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  CONST_47  H54  O20  C19  C16   180.00   0.0  0
 735  Var_01    O8   C7   C6   C2   -178.23  30.0  2
 735  Var_02    C23  C11  C10  N9    130.88  30.0  2
 735  Var_03    C22  C14  O15  C16   -75.09  30.0  2
 735  Var_04    F32  C30  C27  C26    36.18  30.0  2
 735  Var_05    H36  C1   C2   N3     -2.97  30.0  2
 735  Var_06    C11  C10  N9   C7    -70.16  30.0  3
 735  Var_07    C19  C16  O15  C14    95.77  30.0  3
 735  Var_08    O21  C19  C16  O15     5.84  30.0  3
 735  Var_09    H50  C17  C16  O15    62.52  30.0  3
 735  Var_10    H51  C18  C16  O15  -173.49  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
 735  plan-5  H54  0.020

