# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 18:51:44 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  48  30  .  2021-08-06  2021-08-06  
;
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  -0.271  -5.3144  -0.0345   1.2292
 7T1  C5   C  CR6   0   0.106  -4.2672   0.0863   0.3145
 7T1  C6   C  CT    0   1.054  -8.3324  -0.0746  -1.0311
 7T1  C7   C  CR5   0   0.018  -2.8914   0.1564   0.8046
 7T1  C8   C  CR5   0   0.357  -1.2171   0.1048   2.2486
 7T1  C10  C  CH3   0  -0.732  -0.6725  -0.0999   3.6204
 7T1  C13  C  CR16  0  -0.294   4.1496  -1.6164  -0.4524
 7T1  C15  C  CR16  0  -0.360   5.3432   0.7576   0.2872
 7T1  C17  C  CR6   0   0.015   5.4997  -1.4441  -0.7013
 7T1  C20  C  C     0   0.511   9.5206   0.9235  -0.6507
 7T1  O2   O  O     0  -0.421  10.0133  -0.0605  -1.1302
 7T1  O1   O  OH1   0  -0.592  10.1775   2.0412  -0.3783
 7T1  C19  C  CH2   0  -0.293   8.0694   1.0680  -0.2628
 7T1  C16  C  CR6   0   0.344   6.0986  -0.2319  -0.3229
 7T1  C18  C  CH3   0  -0.711   6.3053  -2.5175  -1.3694
 7T1  C14  C  CR16  0  -0.264   3.9878   0.5587   0.5367
 7T1  C12  C  CR6   0  -0.119   3.3780  -0.6288   0.1674
 7T1  S1   S  S2    0   0.058   1.6772  -1.0112   0.4495
 7T1  C9   C  CR5   0  -0.246  -0.4974   0.4068   1.1262
 7T1  S    S  S2    0   0.259  -1.5537   0.5077  -0.2289
 7T1  N    N  N     0  -0.405  -2.5595  -0.0214   2.0452
 7T1  C    C  CR16  0  -0.308  -4.5641   0.1338  -1.0462
 7T1  C3   C  CR16  0  -0.253  -6.6240  -0.1019   0.7923
 7T1  C2   C  CR6   0  -0.206  -6.9095  -0.0535  -0.5685
 7T1  C1   C  CR16  0  -0.255  -5.8744   0.0670  -1.4867
 7T1  F    F  F     0  -0.307  -9.1026  -0.8496  -0.2593
 7T1  F1   F  F     0  -0.313  -8.8739   1.1530  -1.0056
 7T1  F2   F  F     0  -0.304  -8.4523  -0.5232  -2.2848
 7T1  H3   H  HCR6  0   0.271  -5.1033  -0.0715   2.2888
 7T1  H5   H  HCH3  0   0.259  -0.8657  -1.1186   3.9593
 7T1  H6   H  HCH3  0   0.248   0.4010   0.0673   3.6694
 7T1  H4   H  HCH3  0   0.258  -1.1518   0.5761   4.3290
 7T1  H9   H  HCR6  0   0.259   3.6855  -2.5486  -0.7561
 7T1  H11  H  HCR6  0   0.286   5.7820   1.6986   0.5903
 7T1  H17  H  HOH1  0   0.490  11.1118   1.9492  -0.6180
 7T1  H16  H  HCH2  0   0.274   8.0131   1.2819   0.8118
 7T1  H15  H  HCH2  0   0.274   7.6444   1.9329  -0.7873
 7T1  H12  H  HCH3  0   0.247   6.6998  -2.1839  -2.3306
 7T1  H14  H  HCH3  0   0.246   7.1601  -2.8190  -0.7624
 7T1  H13  H  HCH3  0   0.244   5.6951  -3.4012  -1.5484
 7T1  H10  H  HCR6  0   0.270   3.4406   1.3540   1.0228
 7T1  H7   H  HCH2  0   0.303   1.4063   0.8898   1.9251
 7T1  H8   H  HCH2  0   0.309   1.2056   1.3469   0.2326
 7T1  H    H  HCR6  0   0.267  -3.7763   0.2147  -1.7848
 7T1  H2   H  HCR6  0   0.280  -7.4145  -0.1911   1.5253
 7T1  H1   H  HCR6  0   0.280  -6.0683   0.1041  -2.5499
 7T1  C11  C  CH2   0  -0.675   0.9697   0.5834   0.9749
 7T1  O    O  O2    0  -0.456   7.4178  -0.1228  -0.5980

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  double    1.200  0.020  1.200
 7T1  O1   C20  single    1.325  0.020  1.325
 7T1  C20  C19  single    1.509  0.020  1.509
 7T1  C14  C15  aromatic  1.392  0.020  1.392
 7T1  C14  C12  aromatic  1.385  0.020  1.385
 7T1  C11  S1   single    1.822  0.020  1.822
 7T1  C11  C9   single    1.485  0.020  1.485
 7T1  C10  C8   single    1.490  0.020  1.490
 7T1  C15  C16  aromatic  1.386  0.020  1.386
 7T1  S1   C12  single    1.766  0.020  1.766
 7T1  C12  C13  aromatic  1.398  0.020  1.398
 7T1  C19  O    single    1.398  0.020  1.398
 7T1  C9   C8   aromatic  1.367  0.020  1.367
 7T1  C9   S    aromatic  1.721  0.020  1.721
 7T1  C8   N    aromatic  1.364  0.020  1.364
 7T1  C16  O    single    1.352  0.020  1.352
 7T1  C16  C17  aromatic  1.404  0.020  1.404
 7T1  C13  C17  aromatic  1.384  0.020  1.384
 7T1  C17  C18  single    1.499  0.020  1.499
 7T1  N    C7   aromatic  1.296  0.020  1.296
 7T1  S    C7   aromatic  1.726  0.020  1.726
 7T1  C7   C5   single    1.462  0.020  1.462
 7T1  C5   C4   aromatic  1.396  0.020  1.396
 7T1  C5   C    aromatic  1.394  0.020  1.394
 7T1  C4   C3   aromatic  1.382  0.020  1.382
 7T1  C    C1   aromatic  1.384  0.020  1.384
 7T1  C3   C2   aromatic  1.391  0.020  1.391
 7T1  C1   C2   aromatic  1.389  0.020  1.389
 7T1  C2   C6   single    1.496  0.020  1.496
 7T1  C6   F1   single    1.342  0.020  1.342
 7T1  C6   F    single    1.338  0.020  1.338
 7T1  C6   F2   single    1.337  0.020  1.337
 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  O1   H17  single    0.850  0.020  0.980
 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   119.55  3.000
 7T1  H3   C4   C5   119.92  3.000
 7T1  C3   C4   C5   120.53  3.000
 7T1  C    C5   C7   121.74  3.000
 7T1  C    C5   C4   118.89  3.000
 7T1  C7   C5   C4   119.37  3.000
 7T1  F2   C6   F1   106.78  3.000
 7T1  F2   C6   F    107.16  3.000
 7T1  F1   C6   F    106.66  3.000
 7T1  F2   C6   C2   112.33  3.000
 7T1  F    C6   C2   112.16  3.000
 7T1  F1   C6   C2   111.40  3.000
 7T1  N    C7   S    113.73  3.000
 7T1  S    C7   C5   122.56  3.000
 7T1  N    C7   C5   123.71  3.000
 7T1  N    C8   C9   114.60  3.000
 7T1  N    C8   C10  118.97  3.000
 7T1  C9   C8   C10  126.43  3.000
 7T1  H4   C10  H6   108.02  3.000
 7T1  H4   C10  H5   107.42  3.000
 7T1  H6   C10  H5   107.72  3.000
 7T1  H4   C10  C8   110.64  3.000
 7T1  H6   C10  C8   112.40  3.000
 7T1  H5   C10  C8   110.46  3.000
 7T1  H9   C13  C12  119.67  3.000
 7T1  H9   C13  C17  118.31  3.000
 7T1  C12  C13  C17  122.02  3.000
 7T1  H11  C15  C14  117.96  3.000
 7T1  H11  C15  C16  121.55  3.000
 7T1  C14  C15  C16  120.48  3.000
 7T1  C18  C17  C16  120.61  3.000
 7T1  C18  C17  C13  121.01  3.000
 7T1  C16  C17  C13  118.38  3.000
 7T1  C19  C20  O1   110.07  3.000
 7T1  C19  C20  O2   125.16  3.000
 7T1  O1   C20  O2   124.76  3.000
 7T1  H17  O1   C20  110.32  3.000
 7T1  H15  C19  H16  107.14  3.000
 7T1  H15  C19  O    112.10  3.000
 7T1  H16  C19  O    112.14  3.000
 7T1  H15  C19  C20  108.97  3.000
 7T1  H16  C19  C20  108.65  3.000
 7T1  O    C19  C20  107.76  3.000
 7T1  O    C16  C17  115.53  3.000
 7T1  C17  C16  C15  120.16  3.000
 7T1  O    C16  C15  124.31  3.000
 7T1  H13  C18  H14  107.83  3.000
 7T1  H13  C18  H12  107.82  3.000
 7T1  H14  C18  H12  106.94  3.000
 7T1  H13  C18  C17  110.69  3.000
 7T1  H14  C18  C17  111.77  3.000
 7T1  H12  C18  C17  111.59  3.000
 7T1  H10  C14  C12  121.86  3.000
 7T1  H10  C14  C15  117.92  3.000
 7T1  C12  C14  C15  120.22  3.000
 7T1  S1   C12  C14  124.55  3.000
 7T1  S1   C12  C13  116.70  3.000
 7T1  C14  C12  C13  118.74  3.000
 7T1  C11  S1   C12  103.33  3.000
 7T1  S    C9   C11  121.27  3.000
 7T1  S    C9   C8   109.65  3.000
 7T1  C11  C9   C8   129.04  3.000
 7T1  C9   S    C7    89.56  3.000
 7T1  C8   N    C7   112.46  3.000
 7T1  H    C    C1   118.38  3.000
 7T1  H    C    C5   120.90  3.000
 7T1  C1   C    C5   120.72  3.000
 7T1  H2   C3   C2   121.04  3.000
 7T1  H2   C3   C4   118.83  3.000
 7T1  C2   C3   C4   120.13  3.000
 7T1  C1   C2   C3   119.78  3.000
 7T1  C1   C2   C6   120.36  3.000
 7T1  C3   C2   C6   119.81  3.000
 7T1  H1   C1   C2   121.28  3.000
 7T1  H1   C1   C    118.76  3.000
 7T1  C2   C1   C    119.96  3.000
 7T1  H8   C11  H7   108.06  3.000
 7T1  H8   C11  C9   111.48  3.000
 7T1  H7   C11  C9   109.90  3.000
 7T1  H8   C11  S1   109.42  3.000
 7T1  H7   C11  S1   110.00  3.000
 7T1  C9   C11  S1   107.99  3.000
 7T1  C16  O    C19  118.34  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  CONST_45  H17  O1   C20  O2      0.00   0.0  0
 7T1  Var_01    S1   C11  C9   C8     94.14  30.0  1
 7T1  Var_02    C9   C11  S1   C12   175.06  30.0  2
 7T1  Var_03    F1   C6   C2   C3     83.93  30.0  2
 7T1  Var_04    H12  C18  C17  C13   116.83  30.0  2
 7T1  Var_05    H5   C10  C8   C9   -117.40  30.0  2
 7T1  Var_06    H16  C19  O    C16    59.59  30.0  1
 7T1  Var_07    O    C19  C20  O2     -1.67  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
 7T1  plan-4  H17  0.020

