# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 29 09:05:49 2022
#   Inital geometry file: a 105 line input string
#   Ligand name: N-(4-{2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl}phenyl)acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)Nc1ccc(cc1)c2csc(Nc3cccc(c3)C(F)(F)F)n2
#
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
 4I2  4I2  "N-(4-{2-[3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl}phenyl)acetamide"  ligand  40  26  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_4I2
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
 4I2  N1   N  NH1   0  -0.746  19.7748  38.1454   3.2218
 4I2  N3   N  NH1   0  -0.728  21.4144  39.0999  11.7119
 4I2  C4   C  CR6   0  -0.181  18.2822  38.7427  -0.0722
 4I2  C5   C  CR16  0  -0.360  18.4203  38.5525   1.2915
 4I2  C6   C  CR6   0   0.375  19.6841  38.3512   1.8455
 4I2  C7   C  CT    0   1.054  16.9299  39.0052  -0.6599
 4I2  C8   C  CR5   0   0.277  20.6539  38.7274   4.0819
 4I2  C10  C  CR15  0  -0.604  22.3488  40.0116   5.2390
 4I2  C13  C  CR16  0  -0.330  20.6280  38.3987   9.5765
 4I2  C15  C  CR16  0  -0.294  22.3913  40.0241   9.6378
 4I2  C17  C  C     0   0.498  22.2112  39.6495  12.6712
 4I2  C1   C  CR16  0  -0.302  20.7998  38.3287   1.0132
 4I2  C11  C  CR6   0   0.035  21.5147  39.2652   7.5004
 4I2  C12  C  CR16  0  -0.282  20.6332  38.4364   8.1956
 4I2  C14  C  CR6   0   0.364  21.5040  39.1902  10.3234
 4I2  C16  C  CR16  0  -0.322  22.3838  40.0527   8.2538
 4I2  C18  C  CH3   0  -0.787  21.7656  39.3212  14.0744
 4I2  C2   C  CR16  0  -0.236  20.6491  38.5446  -0.3492
 4I2  C3   C  CR16  0  -0.283  19.3979  38.7530  -0.9038
 4I2  C9   C  CR5   0   0.393  21.5024  39.3043   6.0346
 4I2  F1   F  F     0  -0.310  16.7266  38.3011  -1.7797
 4I2  F2   F  F     0  -0.302  15.9377  38.7001   0.1804
 4I2  F3   F  F     0  -0.313  16.7802  40.2979  -0.9852
 4I2  N2   N  N     0  -0.462  20.5533  38.5768   5.3631
 4I2  O1   O  O     0  -0.457  23.1828  40.3408  12.4301
 4I2  S1   S  S2    0   0.194  21.9463  39.7766   3.5788
 4I2  H1   H  HNH1  0   0.416  18.9467  37.7900   3.6792
 4I2  H2   H  HNH1  0   0.418  20.6598  38.5198  12.0482
 4I2  H3   H  HCR6  0   0.285  17.5591  38.5646   1.9472
 4I2  H4   H  HCR5  0   0.298  23.1831  40.6385   5.5094
 4I2  H5   H  HCR6  0   0.268  19.9292  37.7432  10.0840
 4I2  H6   H  HCR6  0   0.280  23.0830  40.6561  10.1690
 4I2  H7   H  HCR6  0   0.286  21.7841  38.1120   1.4071
 4I2  H8   H  HCR6  0   0.254  19.9388  37.8106   7.6516
 4I2  H9   H  HCR6  0   0.250  23.0790  40.7228   7.7637
 4I2  H10  H  HCH3  0   0.266  22.4659  39.7324  14.7960
 4I2  H11  H  HCH3  0   0.270  20.7764  39.7389  14.2690
 4I2  H12  H  HCH3  0   0.267  21.6974  38.2428  14.2227
 4I2  H13  H  HCR6  0   0.274  21.5226  38.5280  -0.9869
 4I2  H14  H  HCR6  0   0.276  19.3014  38.9107  -1.9698

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
 4I2  F1   C7   single    1.338  0.020  1.338
 4I2  F3   C7   single    1.341  0.020  1.341
 4I2  C3   C2   aromatic  1.384  0.020  1.384
 4I2  C3   C4   aromatic  1.392  0.020  1.392
 4I2  C7   C4   single    1.498  0.020  1.498
 4I2  C7   F2   single    1.335  0.020  1.335
 4I2  C2   C1   aromatic  1.388  0.020  1.388
 4I2  C4   C5   aromatic  1.384  0.020  1.384
 4I2  C1   C6   aromatic  1.392  0.020  1.392
 4I2  C5   C6   aromatic  1.394  0.020  1.394
 4I2  C6   N1   single    1.395  0.020  1.395
 4I2  N1   C8   single    1.361  0.020  1.361
 4I2  S1   C8   aromatic  1.739  0.020  1.739
 4I2  S1   C10  aromatic  1.724  0.020  1.724
 4I2  C8   N2   aromatic  1.294  0.020  1.294
 4I2  C10  C9   aromatic  1.360  0.020  1.360
 4I2  N2   C9   aromatic  1.371  0.020  1.371
 4I2  C9   C11  single    1.466  0.020  1.466
 4I2  C11  C12  aromatic  1.395  0.020  1.395
 4I2  C11  C16  aromatic  1.394  0.020  1.394
 4I2  C12  C13  aromatic  1.381  0.020  1.381
 4I2  C16  C15  aromatic  1.384  0.020  1.384
 4I2  C13  C14  aromatic  1.397  0.020  1.397
 4I2  C15  C14  aromatic  1.397  0.020  1.397
 4I2  C14  N3   single    1.394  0.020  1.394
 4I2  N3   C17  single    1.363  0.020  1.363
 4I2  O1   C17  double    1.216  0.020  1.216
 4I2  C17  C18  single    1.508  0.020  1.508
 4I2  N1   H1   single    0.890  0.020  1.040
 4I2  N3   H2   single    0.860  0.020  1.020
 4I2  C5   H3   single    0.930  0.020  1.080
 4I2  C10  H4   single    0.930  0.020  1.080
 4I2  C13  H5   single    0.930  0.020  1.080
 4I2  C15  H6   single    0.930  0.020  1.080
 4I2  C1   H7   single    0.930  0.020  1.080
 4I2  C12  H8   single    0.930  0.020  1.080
 4I2  C16  H9   single    0.930  0.020  1.080
 4I2  C18  H10  single    0.970  0.020  1.090
 4I2  C18  H11  single    0.970  0.020  1.090
 4I2  C18  H12  single    0.970  0.020  1.090
 4I2  C2   H13  single    0.930  0.020  1.080
 4I2  C3   H14  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
 4I2  H1   N1   C8   113.19  3.000
 4I2  H1   N1   C6   116.44  3.000
 4I2  C8   N1   C6   127.06  3.000
 4I2  H2   N3   C14  114.64  3.000
 4I2  H2   N3   C17  115.75  3.000
 4I2  C14  N3   C17  129.59  3.000
 4I2  C3   C4   C7   119.22  3.000
 4I2  C7   C4   C5   120.06  3.000
 4I2  C3   C4   C5   120.66  3.000
 4I2  H3   C5   C6   118.82  3.000
 4I2  H3   C5   C4   121.06  3.000
 4I2  C6   C5   C4   120.12  3.000
 4I2  C1   C6   C5   119.42  3.000
 4I2  C5   C6   N1   118.19  3.000
 4I2  C1   C6   N1   122.38  3.000
 4I2  F3   C7   F2   106.85  3.000
 4I2  F2   C7   F1   107.06  3.000
 4I2  F3   C7   F1   106.69  3.000
 4I2  F2   C7   C4   112.57  3.000
 4I2  F3   C7   C4   111.40  3.000
 4I2  F1   C7   C4   111.92  3.000
 4I2  S1   C8   N2   114.48  3.000
 4I2  N2   C8   N1   121.73  3.000
 4I2  S1   C8   N1   123.74  3.000
 4I2  H4   C10  S1   120.09  3.000
 4I2  H4   C10  C9   129.60  3.000
 4I2  S1   C10  C9   110.31  3.000
 4I2  H5   C13  C14  119.76  3.000
 4I2  H5   C13  C12  119.13  3.000
 4I2  C14  C13  C12  121.11  3.000
 4I2  H6   C15  C16  118.97  3.000
 4I2  H6   C15  C14  121.06  3.000
 4I2  C16  C15  C14  119.96  3.000
 4I2  O1   C17  C18  122.95  3.000
 4I2  C18  C17  N3   113.22  3.000
 4I2  O1   C17  N3   123.83  3.000
 4I2  H7   C1   C2   119.17  3.000
 4I2  H7   C1   C6   120.97  3.000
 4I2  C2   C1   C6   119.83  3.000
 4I2  C9   C11  C16  122.03  3.000
 4I2  C16  C11  C12  117.40  3.000
 4I2  C9   C11  C12  120.57  3.000
 4I2  H8   C12  C11  119.91  3.000
 4I2  H8   C12  C13  118.99  3.000
 4I2  C11  C12  C13  121.10  3.000
 4I2  C15  C14  C13  118.29  3.000
 4I2  C15  C14  N3   124.61  3.000
 4I2  C13  C14  N3   117.09  3.000
 4I2  H9   C16  C11  120.35  3.000
 4I2  H9   C16  C15  117.51  3.000
 4I2  C11  C16  C15  122.14  3.000
 4I2  H12  C18  H11  107.30  3.000
 4I2  H12  C18  H10  108.92  3.000
 4I2  H11  C18  H10  108.73  3.000
 4I2  H12  C18  C17  111.11  3.000
 4I2  H11  C18  C17  110.51  3.000
 4I2  H10  C18  C17  110.19  3.000
 4I2  H13  C2   C3   119.74  3.000
 4I2  H13  C2   C1   119.26  3.000
 4I2  C3   C2   C1   120.99  3.000
 4I2  H14  C3   C2   119.82  3.000
 4I2  H14  C3   C4   121.22  3.000
 4I2  C2   C3   C4   118.96  3.000
 4I2  N2   C9   C11  118.76  3.000
 4I2  C11  C9   C10  126.40  3.000
 4I2  N2   C9   C10  114.84  3.000
 4I2  C9   N2   C8   111.67  3.000
 4I2  C10  S1   C8    88.69  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
 4I2  CONST_01  C1   C2   C3   C4      0.00   0.0  0
 4I2  CONST_02  C1   C6   C5   C4      0.00   0.0  0
 4I2  CONST_03  C2   C3   C4   C5      0.00   0.0  0
 4I2  CONST_04  C2   C1   C6   C5      0.00   0.0  0
 4I2  CONST_05  C3   C2   C1   C6      0.00   0.0  0
 4I2  CONST_06  C3   C4   C5   C6      0.00   0.0  0
 4I2  CONST_07  C9   C10  S1   C8      0.00   0.0  0
 4I2  CONST_08  C10  C9   N2   C8      0.00   0.0  0
 4I2  CONST_09  C11  C9   N2   C8    180.00   0.0  0
 4I2  CONST_10  N2   C8   S1   C10     0.00   0.0  0
 4I2  CONST_11  C12  C11  C9   C10   180.00   0.0  0
 4I2  CONST_12  C16  C11  C9   C10     0.00   0.0  0
 4I2  CONST_13  C9   C11  C12  C13   180.00   0.0  0
 4I2  CONST_14  C16  C11  C12  C13     0.00   0.0  0
 4I2  CONST_15  C16  C15  C14  C13     0.00   0.0  0
 4I2  CONST_16  C9   C11  C16  C15   180.00   0.0  0
 4I2  CONST_17  C12  C11  C16  C15     0.00   0.0  0
 4I2  CONST_18  C12  C13  C14  C15     0.00   0.0  0
 4I2  CONST_19  S1   C10  C9   C11   180.00   0.0  0
 4I2  CONST_20  C14  C13  C12  C11     0.00   0.0  0
 4I2  CONST_21  C14  C15  C16  C11     0.00   0.0  0
 4I2  CONST_22  N2   C9   C11  C12     0.00   0.0  0
 4I2  CONST_23  N2   C9   C11  C16   180.00   0.0  0
 4I2  CONST_24  S1   C8   N2   C9      0.00   0.0  0
 4I2  CONST_25  S1   C10  C9   N2      0.00   0.0  0
 4I2  CONST_26  C2   C1   C6   N1    180.00   0.0  0
 4I2  CONST_27  C4   C5   C6   N1    180.00   0.0  0
 4I2  CONST_28  C10  S1   C8   N1    180.00   0.0  0
 4I2  CONST_29  C9   N2   C8   N1    180.00   0.0  0
 4I2  CONST_30  C12  C13  C14  N3    180.00   0.0  0
 4I2  CONST_31  C16  C15  C14  N3    180.00   0.0  0
 4I2  CONST_32  C7   C4   C5   C6    180.00   0.0  0
 4I2  CONST_33  C2   C3   C4   C7    180.00   0.0  0
 4I2  CONST_34  H13  C2   C3   C4    180.00   0.0  0
 4I2  CONST_35  H14  C3   C4   C5    180.00   0.0  0
 4I2  CONST_36  H7   C1   C6   C5    180.00   0.0  0
 4I2  CONST_37  H13  C2   C1   C6    180.00   0.0  0
 4I2  CONST_38  H4   C10  S1   C8    180.00   0.0  0
 4I2  CONST_39  H6   C15  C14  C13   180.00   0.0  0
 4I2  CONST_40  H5   C13  C14  C15   180.00   0.0  0
 4I2  CONST_41  H14  C3   C2   C1    180.00   0.0  0
 4I2  CONST_42  H3   C5   C6   C1    180.00   0.0  0
 4I2  CONST_43  H4   C10  C9   C11     0.00   0.0  0
 4I2  CONST_44  H5   C13  C12  C11   180.00   0.0  0
 4I2  CONST_45  H6   C15  C16  C11   180.00   0.0  0
 4I2  CONST_46  H9   C16  C11  C12   180.00   0.0  0
 4I2  CONST_47  H8   C12  C13  C14   180.00   0.0  0
 4I2  CONST_48  H9   C16  C15  C14   180.00   0.0  0
 4I2  CONST_49  H8   C12  C11  C16   180.00   0.0  0
 4I2  CONST_50  H7   C1   C2   C3    180.00   0.0  0
 4I2  CONST_51  H3   C5   C4   C3    180.00   0.0  0
 4I2  CONST_52  H8   C12  C11  C9      0.00   0.0  0
 4I2  CONST_53  H9   C16  C11  C9      0.00   0.0  0
 4I2  CONST_54  H4   C10  C9   N2    180.00   0.0  0
 4I2  CONST_55  C17  N3   C14  C13   180.00   0.0  0
 4I2  CONST_56  C17  N3   C14  C15     0.00   0.0  0
 4I2  CONST_57  H2   N3   C14  C13     0.00   0.0  0
 4I2  CONST_58  H2   N3   C14  C15   180.00   0.0  0
 4I2  CONST_59  O1   C17  N3   C14     0.00   0.0  0
 4I2  CONST_60  C18  C17  N3   C14   180.00   0.0  0
 4I2  CONST_61  H2   N3   C17  C18     0.00   0.0  0
 4I2  CONST_62  H2   N3   C17  O1    180.00   0.0  0
 4I2  Var_01    C8   N1   C6   C5   -134.19  30.0  2
 4I2  Var_02    S1   C8   N1   C6     -5.09  30.0  2
 4I2  Var_03    N2   C8   N1   C6    172.16  30.0  2
 4I2  Var_04    C1   C6   N1   C8     47.45  30.0  2
 4I2  Var_05    F1   C7   C4   C5   -136.30  30.0  3
 4I2  Var_06    F3   C7   C4   C5    104.36  30.0  3
 4I2  Var_07    F2   C7   C4   C5    -15.64  30.0  3
 4I2  Var_08    F1   C7   C4   C3     46.57  30.0  3
 4I2  Var_09    F3   C7   C4   C3    -72.77  30.0  3
 4I2  Var_10    F2   C7   C4   C3    167.23  30.0  3
 4I2  Var_11    H1   N1   C6   C5     23.74  30.0  2
 4I2  Var_12    H1   N1   C6   C1   -154.62  30.0  2
 4I2  Var_13    H1   N1   C8   N2     13.63  30.0  2
 4I2  Var_14    H1   N1   C8   S1   -163.62  30.0  2
 4I2  Var_15    H10  C18  C17  N3    176.63  30.0  3
 4I2  Var_16    H11  C18  C17  N3    -63.18  30.0  3
 4I2  Var_17    H12  C18  C17  N3     55.82  30.0  3
 4I2  Var_18    H10  C18  C17  O1     -3.64  30.0  3
 4I2  Var_19    H11  C18  C17  O1    116.54  30.0  3
 4I2  Var_20    H12  C18  C17  O1   -124.45  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
 4I2  plan-1  N1   0.020
 4I2  plan-1  C8   0.020
 4I2  plan-1  C10  0.020
 4I2  plan-1  C11  0.020
 4I2  plan-1  C9   0.020
 4I2  plan-1  N2   0.020
 4I2  plan-1  S1   0.020
 4I2  plan-1  H4   0.020
 4I2  plan-2  N3   0.020
 4I2  plan-2  C13  0.020
 4I2  plan-2  C15  0.020
 4I2  plan-2  C11  0.020
 4I2  plan-2  C12  0.020
 4I2  plan-2  C14  0.020
 4I2  plan-2  C16  0.020
 4I2  plan-2  C9   0.020
 4I2  plan-2  H5   0.020
 4I2  plan-2  H6   0.020
 4I2  plan-2  H8   0.020
 4I2  plan-2  H9   0.020
 4I2  plan-3  N1   0.020
 4I2  plan-3  C4   0.020
 4I2  plan-3  C5   0.020
 4I2  plan-3  C6   0.020
 4I2  plan-3  C7   0.020
 4I2  plan-3  C1   0.020
 4I2  plan-3  C2   0.020
 4I2  plan-3  C3   0.020
 4I2  plan-3  H3   0.020
 4I2  plan-3  H7   0.020
 4I2  plan-3  H13  0.020
 4I2  plan-3  H14  0.020
 4I2  plan-4  N3   0.020
 4I2  plan-4  C17  0.020
 4I2  plan-4  C14  0.020
 4I2  plan-4  C18  0.020
 4I2  plan-4  O1   0.020
 4I2  plan-4  H2   0.020

