# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 20:22:02 2020
#   Inital geometry file: a 121 line input string
#   Ligand name: {2-methyl-4-[({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}methyl)sulfanyl]phenoxy}acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(SCc2sc(nc2C)c3ccc(cc3)C(F)(F)F)ccc1OCC(O)=O
#
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
 7T1  7T1  '{2-methyl-4-[({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}methyl)sulfanyl]phenoxy}acetic acid'  ligand  47  30  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_7T1
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
 7T1  C4   C  CR16   0  -0.255  -5.2469   0.0785   1.2355
 7T1  C5   C  CR6    0   0.170  -4.2971   0.0102   0.2130
 7T1  C6   C  CT     0   1.081  -8.4596  -0.6002  -0.5975
 7T1  C7   C  CR5    0   0.035  -2.8870   0.2298   0.5312
 7T1  C8   C  CR5    0   0.407  -1.1082   0.7340   1.7421
 7T1  C10  C  CH3    0  -0.769  -0.4453   1.1430   3.0136
 7T1  C13  C  CR16   0  -0.243   3.9896  -1.2741  -0.7357
 7T1  C15  C  CR16   0  -0.387   5.5647   0.0320   1.1271
 7T1  C17  C  CR6    0   0.060   5.3317  -1.0792  -1.0179
 7T1  C20  C  C      0   0.392   9.6833   0.5791  -0.1212
 7T1  O2   O  O      0  -0.536   9.9292  -0.0235  -1.1750
 7T1  O1   O  OC    -1  -0.741  10.4517   1.2836   0.5624
 7T1  C19  C  CH2    0  -0.307   8.2666   0.4692   0.4695
 7T1  C16  C  CR6    0   0.434   6.1275  -0.4111  -0.0692
 7T1  C18  C  CH3    0  -0.775   5.9329  -1.5619  -2.3036
 7T1  C14  C  CR16   0  -0.234   4.2188  -0.1868   1.3878
 7T1  C12  C  CR6    0  -0.183   3.4181  -0.8340   0.4588
 7T1  S1   S  S2     0   0.063   1.7034  -1.1154   0.7925
 7T1  C9   C  CR5    0  -0.278  -0.4706   0.4775   0.5597
 7T1  S    S  S2     0   0.277  -1.6255   0.0202  -0.6289
 7T1  N    N  N      0  -0.463  -2.4623   0.5962   1.7014
 7T1  C    C  CR16   0  -0.388  -4.7237  -0.2618  -1.0845
 7T1  C3   C  CR16   0  -0.229  -6.5850  -0.1234   0.9627
 7T1  C2   C  CR6    0  -0.163  -7.0005  -0.3971  -0.3381
 7T1  C1   C  CR16   0  -0.238  -6.0660  -0.4648  -1.3612
 7T1  F    F  F      0  -0.256  -8.9675  -1.5729   0.1729
 7T1  F1   F  F      0  -0.379  -9.1667   0.5068  -0.3259
 7T1  F2   F  F      0  -0.379  -8.7194  -0.9284  -1.8653
 7T1  H3   H  HCR6   0   0.264  -4.9318   0.2882   2.2480
 7T1  H5   H  HCH3   0   0.238  -0.8465   0.5745   3.8523
 7T1  H6   H  HCH3   0   0.252   0.6294   0.9760   2.9797
 7T1  H4   H  HCH3   0   0.278  -0.6170   2.2004   3.2216
 7T1  H9   H  HCR6   0   0.255   3.3707  -1.7833  -1.4653
 7T1  H11  H  HCR6   0   0.255   6.1588   0.5470   1.8694
 7T1  H16  H  HCH2   0   0.250   8.3264  -0.0289   1.4455
 7T1  H15  H  HCH2   0   0.236   7.8725   1.4765   0.6483
 7T1  H12  H  HCH3   0   0.276   6.3686  -0.7435  -2.8786
 7T1  H14  H  HCH3   0   0.228   6.7306  -2.2856  -2.1292
 7T1  H13  H  HCH3   0   0.207   5.1774  -2.0419  -2.9237
 7T1  H10  H  HCR6   0   0.287   3.7973   0.1564   2.3243
 7T1  H7   H  HCH2   0   0.295   1.4724   1.2908   0.8421
 7T1  H8   H  HCH2   0   0.337   1.1952   0.6582  -0.7788
 7T1  H    H  HCR6   0   0.250  -4.0170  -0.3127  -1.9034
 7T1  H2   H  HCR6   0   0.243  -7.2994  -0.0675   1.7739
 7T1  H1   H  HCR6   0   0.288  -6.3626  -0.6721  -2.3795
 7T1  C11  C  CH2    0  -0.667   0.9867   0.4952   0.2778
 7T1  O    O  O2     0  -0.487   7.4129  -0.2480  -0.4031

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
 7T1  O2   C20  deloc     1.239  0.020  1.239
 7T1  O1   C20  deloc     1.247  0.020  1.247
 7T1  C20  C19  single    1.539  0.020  1.539
 7T1  C14  C15  aromatic  1.388  0.020  1.388
 7T1  C14  C12  aromatic  1.387  0.020  1.387
 7T1  C11  S1   single    1.836  0.020  1.836
 7T1  C11  C9   single    1.484  0.020  1.484
 7T1  C10  C8   single    1.491  0.020  1.491
 7T1  C15  C16  aromatic  1.394  0.020  1.394
 7T1  S1   C12  single    1.769  0.020  1.769
 7T1  C12  C13  aromatic  1.395  0.020  1.395
 7T1  C19  O    single    1.416  0.020  1.416
 7T1  C9   C8   aromatic  1.368  0.020  1.368
 7T1  C9   S    aromatic  1.719  0.020  1.719
 7T1  C8   N    aromatic  1.362  0.020  1.362
 7T1  C16  O    single    1.338  0.020  1.338
 7T1  C16  C17  aromatic  1.407  0.020  1.407
 7T1  C13  C17  aromatic  1.385  0.020  1.385
 7T1  C17  C18  single    1.499  0.020  1.499
 7T1  N    C7   aromatic  1.298  0.020  1.298
 7T1  S    C7   aromatic  1.727  0.020  1.727
 7T1  C7   C5   single    1.462  0.020  1.462
 7T1  C5   C4   aromatic  1.397  0.020  1.397
 7T1  C5   C    aromatic  1.393  0.020  1.393
 7T1  C4   C3   aromatic  1.381  0.020  1.381
 7T1  C    C1   aromatic  1.385  0.020  1.385
 7T1  C3   C2   aromatic  1.393  0.020  1.393
 7T1  C1   C2   aromatic  1.387  0.020  1.387
 7T1  C2   C6   single    1.496  0.020  1.496
 7T1  C6   F1   single    1.341  0.020  1.341
 7T1  C6   F    single    1.341  0.020  1.341
 7T1  C6   F2   single    1.335  0.020  1.335
 7T1  C4   H3   single    0.930  0.020  1.080
 7T1  C10  H5   single    0.970  0.020  1.090
 7T1  C10  H6   single    0.970  0.020  1.090
 7T1  C10  H4   single    0.970  0.020  1.090
 7T1  C13  H9   single    0.930  0.020  1.080
 7T1  C15  H11  single    0.930  0.020  1.080
 7T1  C19  H16  single    0.970  0.020  1.090
 7T1  C19  H15  single    0.970  0.020  1.090
 7T1  C18  H12  single    0.970  0.020  1.090
 7T1  C18  H14  single    0.970  0.020  1.090
 7T1  C18  H13  single    0.970  0.020  1.090
 7T1  C14  H10  single    0.930  0.020  1.080
 7T1  C11  H7   single    0.970  0.020  1.090
 7T1  C11  H8   single    0.970  0.020  1.090
 7T1  C    H    single    0.930  0.020  1.080
 7T1  C3   H2   single    0.930  0.020  1.080
 7T1  C1   H1   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
 7T1  H3   C4   C3   119.73  3.000
 7T1  H3   C4   C5   119.79  3.000
 7T1  C3   C4   C5   120.48  3.000
 7T1  C    C5   C7   121.84  3.000
 7T1  C    C5   C4   118.89  3.000
 7T1  C7   C5   C4   119.27  3.000
 7T1  F2   C6   F1   107.01  3.000
 7T1  F2   C6   F    107.07  3.000
 7T1  F1   C6   F    106.42  3.000
 7T1  F2   C6   C2   112.82  3.000
 7T1  F    C6   C2   111.62  3.000
 7T1  F1   C6   C2   111.53  3.000
 7T1  N    C7   S    113.65  3.000
 7T1  S    C7   C5   122.69  3.000
 7T1  N    C7   C5   123.66  3.000
 7T1  N    C8   C9   114.76  3.000
 7T1  N    C8   C10  119.69  3.000
 7T1  C9   C8   C10  125.55  3.000
 7T1  H4   C10  H6   108.06  3.000
 7T1  H4   C10  H5   107.51  3.000
 7T1  H6   C10  H5   107.91  3.000
 7T1  H4   C10  C8   111.00  3.000
 7T1  H6   C10  C8   111.74  3.000
 7T1  H5   C10  C8   110.46  3.000
 7T1  H9   C13  C12  119.38  3.000
 7T1  H9   C13  C17  118.83  3.000
 7T1  C12  C13  C17  121.80  3.000
 7T1  H11  C15  C14  118.60  3.000
 7T1  H11  C15  C16  121.24  3.000
 7T1  C14  C15  C16  120.16  3.000
 7T1  C18  C17  C16  120.28  3.000
 7T1  C18  C17  C13  121.20  3.000
 7T1  C16  C17  C13  118.52  3.000
 7T1  C19  C20  O1   113.41  3.000
 7T1  C19  C20  O2   118.34  3.000
 7T1  O1   C20  O2   128.25  3.000
 7T1  H15  C19  H16  106.95  3.000
 7T1  H15  C19  O    110.44  3.000
 7T1  H16  C19  O    110.55  3.000
 7T1  H15  C19  C20  109.14  3.000
 7T1  H16  C19  C20  108.89  3.000
 7T1  O    C19  C20  110.77  3.000
 7T1  O    C16  C17  115.66  3.000
 7T1  C17  C16  C15  120.07  3.000
 7T1  O    C16  C15  124.28  3.000
 7T1  H13  C18  H14  107.82  3.000
 7T1  H13  C18  H12  107.92  3.000
 7T1  H14  C18  H12  106.85  3.000
 7T1  H13  C18  C17  110.61  3.000
 7T1  H14  C18  C17  111.69  3.000
 7T1  H12  C18  C17  111.76  3.000
 7T1  H10  C14  C12  120.17  3.000
 7T1  H10  C14  C15  119.33  3.000
 7T1  C12  C14  C15  120.50  3.000
 7T1  S1   C12  C14  120.49  3.000
 7T1  S1   C12  C13  120.55  3.000
 7T1  C14  C12  C13  118.96  3.000
 7T1  C11  S1   C12  100.71  3.000
 7T1  S    C9   C11  122.10  3.000
 7T1  S    C9   C8   109.54  3.000
 7T1  C11  C9   C8   128.29  3.000
 7T1  C9   S    C7    89.65  3.000
 7T1  C8   N    C7   112.39  3.000
 7T1  H    C    C1   118.32  3.000
 7T1  H    C    C5   120.92  3.000
 7T1  C1   C    C5   120.76  3.000
 7T1  H2   C3   C2   120.88  3.000
 7T1  H2   C3   C4   118.96  3.000
 7T1  C2   C3   C4   120.16  3.000
 7T1  C1   C2   C3   119.83  3.000
 7T1  C1   C2   C6   121.51  3.000
 7T1  C3   C2   C6   118.66  3.000
 7T1  H1   C1   C2   121.29  3.000
 7T1  H1   C1   C    118.82  3.000
 7T1  C2   C1   C    119.88  3.000
 7T1  H8   C11  H7   107.93  3.000
 7T1  H8   C11  C9   111.96  3.000
 7T1  H7   C11  C9   110.36  3.000
 7T1  H8   C11  S1   109.17  3.000
 7T1  H7   C11  S1   108.74  3.000
 7T1  C9   C11  S1   108.63  3.000
 7T1  C16  O    C19  119.15  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
 7T1  CONST_01  N    C7   C5   C4      0.00   0.0  0
 7T1  CONST_02  S    C7   C5   C4    180.00   0.0  0
 7T1  CONST_03  C1   C    C5   C4      0.00   0.0  0
 7T1  CONST_04  C1   C2   C3   C4      0.00   0.0  0
 7T1  CONST_05  C8   N    C7   C5    180.00   0.0  0
 7T1  CONST_06  C9   S    C7   C5    180.00   0.0  0
 7T1  CONST_07  C2   C3   C4   C5      0.00   0.0  0
 7T1  CONST_08  C2   C1   C    C5      0.00   0.0  0
 7T1  CONST_09  C9   C8   N    C7      0.00   0.0  0
 7T1  CONST_10  C8   C9   S    C7      0.00   0.0  0
 7T1  CONST_11  C3   C4   C5   C7    180.00   0.0  0
 7T1  CONST_12  C1   C    C5   C7    180.00   0.0  0
 7T1  CONST_13  S    C7   N    C8      0.00   0.0  0
 7T1  CONST_14  C15  C14  C12  C13     0.00   0.0  0
 7T1  CONST_15  C15  C16  C17  C13     0.00   0.0  0
 7T1  CONST_16  C14  C15  C16  C17     0.00   0.0  0
 7T1  CONST_17  C14  C12  C13  C17     0.00   0.0  0
 7T1  CONST_18  C12  C14  C15  C16     0.00   0.0  0
 7T1  CONST_19  C12  C13  C17  C16     0.00   0.0  0
 7T1  CONST_20  N    C7   S    C9      0.00   0.0  0
 7T1  CONST_21  N    C8   C9   S       0.00   0.0  0
 7T1  CONST_22  C    C5   C7   S       0.00   0.0  0
 7T1  CONST_23  C    C5   C7   N     180.00   0.0  0
 7T1  CONST_24  C3   C4   C5   C       0.00   0.0  0
 7T1  CONST_25  C3   C2   C1   C       0.00   0.0  0
 7T1  CONST_26  C6   C2   C3   C4    180.00   0.0  0
 7T1  CONST_27  C    C1   C2   C6    180.00   0.0  0
 7T1  CONST_28  C10  C8   N    C7    180.00   0.0  0
 7T1  CONST_29  C11  C9   S    C7    180.00   0.0  0
 7T1  CONST_30  S    C9   C8   C10   180.00   0.0  0
 7T1  CONST_31  O    C16  C17  C13   180.00   0.0  0
 7T1  CONST_32  S1   C12  C14  C15   180.00   0.0  0
 7T1  CONST_33  C18  C17  C16  C15   180.00   0.0  0
 7T1  CONST_34  S1   C12  C13  C17   180.00   0.0  0
 7T1  CONST_35  C14  C15  C16  O     180.00   0.0  0
 7T1  CONST_36  C12  C13  C17  C18   180.00   0.0  0
 7T1  CONST_37  N    C8   C9   C11   180.00   0.0  0
 7T1  CONST_38  H    C    C5   C4    180.00   0.0  0
 7T1  CONST_39  H2   C3   C4   C5    180.00   0.0  0
 7T1  CONST_40  H1   C1   C    C5    180.00   0.0  0
 7T1  CONST_41  H3   C4   C5   C7      0.00   0.0  0
 7T1  CONST_42  H10  C14  C12  C13   180.00   0.0  0
 7T1  CONST_43  H11  C15  C16  C17   180.00   0.0  0
 7T1  CONST_44  H9   C13  C17  C16   180.00   0.0  0
 7T1  Var_01    S1   C11  C9   C8     82.76  30.0  1
 7T1  Var_02    C9   C11  S1   C12  -176.89  30.0  2
 7T1  Var_03    F1   C6   C2   C3     63.04  30.0  2
 7T1  Var_04    H12  C18  C17  C13   120.89  30.0  2
 7T1  Var_05    H5   C10  C8   C9   -134.67  30.0  2
 7T1  Var_06    H16  C19  O    C16    61.04  30.0  1
 7T1  Var_07    O    C19  C20  O2     -5.30  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
 7T1  plan-1  C5   0.020
 7T1  plan-1  C7   0.020
 7T1  plan-1  C8   0.020
 7T1  plan-1  C10  0.020
 7T1  plan-1  C9   0.020
 7T1  plan-1  S    0.020
 7T1  plan-1  N    0.020
 7T1  plan-1  C11  0.020
 7T1  plan-2  C4   0.020
 7T1  plan-2  C5   0.020
 7T1  plan-2  C6   0.020
 7T1  plan-2  C7   0.020
 7T1  plan-2  C    0.020
 7T1  plan-2  C3   0.020
 7T1  plan-2  C2   0.020
 7T1  plan-2  C1   0.020
 7T1  plan-2  H3   0.020
 7T1  plan-2  H    0.020
 7T1  plan-2  H2   0.020
 7T1  plan-2  H1   0.020
 7T1  plan-3  C13  0.020
 7T1  plan-3  C15  0.020
 7T1  plan-3  C17  0.020
 7T1  plan-3  C16  0.020
 7T1  plan-3  C18  0.020
 7T1  plan-3  C14  0.020
 7T1  plan-3  C12  0.020
 7T1  plan-3  S1   0.020
 7T1  plan-3  H9   0.020
 7T1  plan-3  H11  0.020
 7T1  plan-3  H10  0.020
 7T1  plan-3  O    0.020
 7T1  plan-4  C20  0.020
 7T1  plan-4  O2   0.020
 7T1  plan-4  O1   0.020
 7T1  plan-4  C19  0.020

