# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 12:36:19 2020
#   Inital geometry file: a 123 line input string
#   Ligand name: 2-{(5S)-2-[(2E)-2-(2-hydroxybenzylidene)hydrazinyl]-4-oxo-4,5-dihydro-1,3-thiazol-5-yl}-N-[3-(trifluoromethyl)phenyl]acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccccc1/C=N/NC2=NC(=O)[C@H](CC(=O)Nc3cccc(c3)C(F)(F)F)S2
#
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
 9MZ  9MZ  2-{(5S)-2-[(2E)-2-(2-hydroxybenzylidene)hydrazinyl]-4-oxo-4,5-dihydro-1,3-thiazol-5-yl}-N-[3-(trifluoromethyl)phenyl]acetamide  ligand  45  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 PERFECT
;

data_comp_9MZ
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
 9MZ  C2    C  CR16  0  -0.341   8.7293   1.0762   0.9244
 9MZ  C4    C  CR16  0  -0.272   9.5068  -1.2102   0.9670
 9MZ  C5    C  CR16  0  -0.300   8.2378  -1.6357   0.6297
 9MZ  C6    C  CR6   0  -0.093   7.1932  -0.7264   0.4323
 9MZ  F28   F  F     0  -0.314  -8.4499   1.0834   0.5791
 9MZ  F30   F  F     0  -0.305  -7.2775   1.0229   2.3805
 9MZ  F29   F  F     0  -0.308  -8.5429  -0.6380   1.8612
 9MZ  C25   C  CR6   0  -0.179  -6.5868  -0.3445   0.5864
 9MZ  C26   C  CR16  0  -0.391  -5.3411   0.2599   0.5764
 9MZ  C24   C  CR16  0  -0.292  -6.8204  -1.4961  -0.1565
 9MZ  C23   C  CR16  0  -0.232  -5.7821  -2.0275  -0.9020
 9MZ  C22   C  CR16  0  -0.305  -4.5271  -1.4370  -0.9243
 9MZ  C21   C  CR6   0   0.408  -4.2984  -0.2809  -0.1780
 9MZ  N18   N  NH1   0  -0.756  -3.0792   0.3981  -0.1294
 9MZ  C17   C  C     0   0.590  -1.8871   0.0640  -0.6781
 9MZ  O19   O  O     0  -0.458  -1.6947  -0.9210  -1.3680
 9MZ  C16   C  CH2   0  -0.582  -0.7734   1.0313  -0.3386
 9MZ  C13   C  CR15  0  -0.559   0.4412   0.8194  -1.2198
 9MZ  C14   C  CR5   0   0.518   1.5839   1.7786  -0.8516
 9MZ  O20   O  O     0  -0.434   1.4019   2.9752  -0.8147
 9MZ  N15   N  N     0  -0.464   2.7746   1.1720  -0.5858
 9MZ  C11   C  CR5   0   0.372   2.6814  -0.1212  -0.6615
 9MZ  S12   S  S2    0   0.129   1.1356  -0.8454  -1.0659
 9MZ  N10   N  NH1   0  -0.487   3.7076  -0.9409  -0.4412
 9MZ  N9    N  N     0  -0.296   4.9117  -0.4353  -0.1162
 9MZ  C8    C  C1    0   0.043   5.8845  -1.2379   0.0797
 9MZ  C3    C  CR16  0  -0.240   9.7437   0.1547   1.1128
 9MZ  C1    C  CR6   0   0.355   7.4443   0.6538   0.5834
 9MZ  O1    O  OH1   0  -0.631   6.5020   1.5845   0.4158
 9MZ  H2    H  HCR6  0   0.269   8.9211   2.1355   1.0401
 9MZ  H4    H  HCR6  0   0.260  10.3027  -1.9264   1.1163
 9MZ  H5    H  HCR6  0   0.265   8.0342  -2.6936   0.5129
 9MZ  H26   H  HCR6  0   0.288  -5.1599   1.1578   1.1550
 9MZ  H24   H  HCR6  0   0.274  -7.7881  -1.9788  -0.1616
 9MZ  H23   H  HCR6  0   0.273  -5.9473  -2.9244  -1.4835
 9MZ  H22   H  HCR6  0   0.292  -3.7463  -1.8790  -1.5200
 9MZ  H1    H  HNH1  0   0.426  -3.0865   1.2469   0.4175
 9MZ  H161  H  HCH2  0   0.306  -1.1232   2.0594  -0.4580
 9MZ  H162  H  HCH2  0   0.311  -0.5108   0.9071   0.7166
 9MZ  H13   H  HCR5  0   0.348   0.1817   0.9861  -2.2681
 9MZ  H9    H  HNH1  0   0.432   3.5867  -1.9460  -0.5144
 9MZ  H8    H  H     0   0.279   5.7710  -2.3195  -0.0083
 9MZ  H3    H  HCR6  0   0.266  10.7322   0.5062   1.3783
 9MZ  HO1   H  HOH1  0   0.480   5.6522   1.1547   0.1780
 9MZ  C27   C  CT    0   1.054  -7.7092   0.2787   1.3569

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
 9MZ  F30  C27   single    1.337  0.020  1.337
 9MZ  F28  C27   single    1.342  0.020  1.342
 9MZ  C27  F29   single    1.338  0.020  1.338
 9MZ  C27  C25   single    1.497  0.020  1.497
 9MZ  O19  C17   double    1.218  0.020  1.218
 9MZ  C25  C26   aromatic  1.385  0.020  1.385
 9MZ  C25  C24   aromatic  1.390  0.020  1.390
 9MZ  C26  C21   aromatic  1.396  0.020  1.396
 9MZ  C24  C23   aromatic  1.384  0.020  1.384
 9MZ  C17  N18   single    1.354  0.020  1.354
 9MZ  C17  C16   single    1.514  0.020  1.514
 9MZ  C4   C3    aromatic  1.393  0.020  1.393
 9MZ  C4   C5    aromatic  1.380  0.020  1.380
 9MZ  C21  N18   single    1.396  0.020  1.396
 9MZ  C21  C22   aromatic  1.395  0.020  1.395
 9MZ  C23  C22   aromatic  1.387  0.020  1.387
 9MZ  C3   C2    aromatic  1.383  0.020  1.383
 9MZ  C16  C13   single    1.516  0.020  1.516
 9MZ  C5   C6    aromatic  1.399  0.020  1.399
 9MZ  C2   C1    aromatic  1.395  0.020  1.395
 9MZ  C13  S12   single    1.810  0.020  1.810
 9MZ  C13  C14   single    1.537  0.020  1.537
 9MZ  C6   C1    aromatic  1.411  0.020  1.411
 9MZ  C6   C8    single    1.449  0.020  1.449
 9MZ  C1   O1    single    1.335  0.020  1.335
 9MZ  S12  C11   single    1.754  0.020  1.754
 9MZ  O20  C14   double    1.211  0.020  1.211
 9MZ  C14  N15   single    1.363  0.020  1.363
 9MZ  N9   C8    double    1.276  0.020  1.276
 9MZ  N9   N10   single    1.346  0.020  1.346
 9MZ  C11  N15   double    1.299  0.020  1.299
 9MZ  C11  N10   single    1.332  0.020  1.332
 9MZ  C2   H2    single    0.930  0.020  1.080
 9MZ  C4   H4    single    0.930  0.020  1.080
 9MZ  C5   H5    single    0.930  0.020  1.080
 9MZ  C26  H26   single    0.930  0.020  1.080
 9MZ  C24  H24   single    0.930  0.020  1.080
 9MZ  C23  H23   single    0.930  0.020  1.080
 9MZ  C22  H22   single    0.930  0.020  1.080
 9MZ  N18  H1    single    0.860  0.020  1.020
 9MZ  C16  H161  single    0.970  0.020  1.090
 9MZ  C16  H162  single    0.970  0.020  1.090
 9MZ  C13  H13   single    0.970  0.020  1.090
 9MZ  N10  H9    single    0.860  0.020  1.020
 9MZ  C8   H8    single    0.930  0.020  1.080
 9MZ  C3   H3    single    0.930  0.020  1.080
 9MZ  O1   HO1   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
 9MZ  H2    C2   C1    119.05  3.000
 9MZ  H2    C2   C3    120.48  3.000
 9MZ  C1    C2   C3    120.47  3.000
 9MZ  H4    C4   C3    120.62  3.000
 9MZ  H4    C4   C5    120.43  3.000
 9MZ  C3    C4   C5    118.95  3.000
 9MZ  H5    C5   C6    118.63  3.000
 9MZ  H5    C5   C4    120.00  3.000
 9MZ  C6    C5   C4    121.38  3.000
 9MZ  C1    C6   C8    122.16  3.000
 9MZ  C8    C6   C5    118.65  3.000
 9MZ  C1    C6   C5    119.20  3.000
 9MZ  C24   C25  C26   120.59  3.000
 9MZ  C24   C25  C27   119.59  3.000
 9MZ  C26   C25  C27   119.76  3.000
 9MZ  H26   C26  C21   119.00  3.000
 9MZ  H26   C26  C25   120.56  3.000
 9MZ  C21   C26  C25   120.45  3.000
 9MZ  H24   C24  C23   119.82  3.000
 9MZ  H24   C24  C25   121.51  3.000
 9MZ  C23   C24  C25   118.67  3.000
 9MZ  H23   C23  C22   118.85  3.000
 9MZ  H23   C23  C24   119.56  3.000
 9MZ  C22   C23  C24   121.59  3.000
 9MZ  H22   C22  C21   121.14  3.000
 9MZ  H22   C22  C23   119.35  3.000
 9MZ  C21   C22  C23   119.51  3.000
 9MZ  N18   C21  C22   124.39  3.000
 9MZ  C22   C21  C26   119.19  3.000
 9MZ  N18   C21  C26   116.42  3.000
 9MZ  H1    N18  C17   115.67  3.000
 9MZ  H1    N18  C21   114.92  3.000
 9MZ  C17   N18  C21   129.38  3.000
 9MZ  C16   C17  O19   121.85  3.000
 9MZ  C16   C17  N18   113.52  3.000
 9MZ  O19   C17  N18   124.63  3.000
 9MZ  H162  C16  H161  106.80  3.000
 9MZ  H162  C16  C13   110.63  3.000
 9MZ  H161  C16  C13   108.94  3.000
 9MZ  H162  C16  C17   108.68  3.000
 9MZ  H161  C16  C17   109.96  3.000
 9MZ  C13   C16  C17   111.71  3.000
 9MZ  H13   C13  S12   108.23  3.000
 9MZ  H13   C13  C14   108.13  3.000
 9MZ  S12   C13  C14   105.57  3.000
 9MZ  H13   C13  C16   110.25  3.000
 9MZ  C14   C13  C16   111.68  3.000
 9MZ  S12   C13  C16   112.74  3.000
 9MZ  N15   C14  O20   124.42  3.000
 9MZ  N15   C14  C13   114.75  3.000
 9MZ  O20   C14  C13   120.83  3.000
 9MZ  C11   N15  C14   111.67  3.000
 9MZ  N10   C11  S12   117.58  3.000
 9MZ  N10   C11  N15   123.23  3.000
 9MZ  S12   C11  N15   119.19  3.000
 9MZ  C11   S12  C13    88.73  3.000
 9MZ  H9    N10  N9    119.73  3.000
 9MZ  H9    N10  C11   120.39  3.000
 9MZ  N9    N10  C11   119.88  3.000
 9MZ  C8    N9   N10   118.87  3.000
 9MZ  H8    C8   N9    122.12  3.000
 9MZ  H8    C8   C6    117.62  3.000
 9MZ  N9    C8   C6    120.26  3.000
 9MZ  H3    C3   C4    119.95  3.000
 9MZ  H3    C3   C2    119.13  3.000
 9MZ  C4    C3   C2    120.91  3.000
 9MZ  O1    C1   C6    122.88  3.000
 9MZ  O1    C1   C2    118.02  3.000
 9MZ  C6    C1   C2    119.10  3.000
 9MZ  HO1   O1   C1    109.65  3.000
 9MZ  C25   C27  F29   112.08  3.000
 9MZ  C25   C27  F30   112.56  3.000
 9MZ  F29   C27  F30   107.10  3.000
 9MZ  C25   C27  F28   111.41  3.000
 9MZ  F29   C27  F28   106.58  3.000
 9MZ  F30   C27  F28   106.75  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
 9MZ  CONST_01  C5   C4   C3   C2      0.00   0.0  0
 9MZ  CONST_02  C5   C6   C1   C2      0.00   0.0  0
 9MZ  CONST_03  C1   C2   C3   C4      0.00   0.0  0
 9MZ  CONST_04  C1   C6   C5   C4      0.00   0.0  0
 9MZ  CONST_05  C3   C4   C5   C6      0.00   0.0  0
 9MZ  CONST_06  C3   C2   C1   C6      0.00   0.0  0
 9MZ  CONST_07  C22  C21  C26  C25     0.00   0.0  0
 9MZ  CONST_08  C22  C23  C24  C25     0.00   0.0  0
 9MZ  CONST_09  C23  C24  C25  C26     0.00   0.0  0
 9MZ  CONST_10  C23  C22  C21  C26     0.00   0.0  0
 9MZ  CONST_11  C21  C26  C25  C24     0.00   0.0  0
 9MZ  CONST_12  C21  C22  C23  C24     0.00   0.0  0
 9MZ  CONST_13  S12  C11  N15  C14     0.00   0.0  0
 9MZ  CONST_14  C8   C6   C1   C2    180.00   0.0  0
 9MZ  CONST_15  C8   C6   C5   C4    180.00   0.0  0
 9MZ  CONST_16  O1   C1   C6   C5    180.00   0.0  0
 9MZ  CONST_17  C21  C26  C25  C27   180.00   0.0  0
 9MZ  CONST_18  C23  C24  C25  C27   180.00   0.0  0
 9MZ  CONST_19  N18  C21  C26  C25   180.00   0.0  0
 9MZ  CONST_20  N18  C21  C22  C23   180.00   0.0  0
 9MZ  CONST_21  O1   C1   C2   C3    180.00   0.0  0
 9MZ  CONST_22  N10  C11  N15  C14   180.00   0.0  0
 9MZ  CONST_23  H4   C4   C3   C2    180.00   0.0  0
 9MZ  CONST_24  H2   C2   C3   C4    180.00   0.0  0
 9MZ  CONST_25  H3   C3   C4   C5    180.00   0.0  0
 9MZ  CONST_26  H23  C23  C24  C25   180.00   0.0  0
 9MZ  CONST_27  H24  C24  C25  C26   180.00   0.0  0
 9MZ  CONST_28  H22  C22  C21  C26   180.00   0.0  0
 9MZ  CONST_29  H26  C26  C25  C24   180.00   0.0  0
 9MZ  CONST_30  H5   C5   C4   C3    180.00   0.0  0
 9MZ  CONST_31  C17  N18  C21  C26   180.00   0.0  0
 9MZ  CONST_32  C17  N18  C21  C22     0.00   0.0  0
 9MZ  CONST_33  N9   N10  C11  N15     0.00   0.0  0
 9MZ  CONST_34  N9   N10  C11  S12   180.00   0.0  0
 9MZ  CONST_35  H1   N18  C21  C26     0.00   0.0  0
 9MZ  CONST_36  H9   N10  C11  N15   180.00   0.0  0
 9MZ  CONST_37  O19  C17  N18  C21     0.00   0.0  0
 9MZ  CONST_38  C16  C17  N18  C21   180.00   0.0  0
 9MZ  Var_01    N15  C11  S12  C13     1.66  30.0  1
 9MZ  Var_02    N9   C8   C6   C5   -179.53  30.0  2
 9MZ  Var_03    C26  C25  C27  F28    93.50  30.0  2
 9MZ  Var_04    C13  C16  C17  N18  -166.41  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 9MZ  chir_01  C13  C16  S12  C14  positiv

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
 9MZ  plan-1  C6   0.020
 9MZ  plan-1  N10  0.020
 9MZ  plan-1  N9   0.020
 9MZ  plan-1  C8   0.020
 9MZ  plan-1  H8   0.020
 9MZ  plan-2  C2   0.020
 9MZ  plan-2  C4   0.020
 9MZ  plan-2  C5   0.020
 9MZ  plan-2  C6   0.020
 9MZ  plan-2  C8   0.020
 9MZ  plan-2  C3   0.020
 9MZ  plan-2  C1   0.020
 9MZ  plan-2  O1   0.020
 9MZ  plan-2  H2   0.020
 9MZ  plan-2  H4   0.020
 9MZ  plan-2  H5   0.020
 9MZ  plan-2  H3   0.020
 9MZ  plan-3  C25  0.020
 9MZ  plan-3  C26  0.020
 9MZ  plan-3  C24  0.020
 9MZ  plan-3  C23  0.020
 9MZ  plan-3  C22  0.020
 9MZ  plan-3  C21  0.020
 9MZ  plan-3  N18  0.020
 9MZ  plan-3  H26  0.020
 9MZ  plan-3  H24  0.020
 9MZ  plan-3  H23  0.020
 9MZ  plan-3  H22  0.020
 9MZ  plan-3  C27  0.020
 9MZ  plan-4  C21  0.020
 9MZ  plan-4  N18  0.020
 9MZ  plan-4  C17  0.020
 9MZ  plan-4  O19  0.020
 9MZ  plan-4  C16  0.020
 9MZ  plan-4  H1   0.020
 9MZ  plan-5  C13  0.020
 9MZ  plan-5  C14  0.020
 9MZ  plan-5  O20  0.020
 9MZ  plan-5  N15  0.020
 9MZ  plan-6  C14  0.020
 9MZ  plan-6  N15  0.020
 9MZ  plan-6  C11  0.020
 9MZ  plan-6  S12  0.020
 9MZ  plan-6  N10  0.020
 9MZ  plan-6  N9   0.020
 9MZ  plan-6  H9   0.020

