# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 10:17:09 2020
#   Inital geometry file: a 124 line input string
#   Ligand name: 2-{(2Z,5S)-4-hydroxy-2-[(2E)-(2-hydroxybenzylidene)hydrazinylidene]-2,5-dihydro-1,3-thiazol-5-yl}-N-[3-(trifluoromethyl)phenyl]acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC1=N\C(S[C@H]1CC(=O)Nc2cccc(c2)C(F)(F)F)=N\N=C\c3ccccc3O
#
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
 0MZ  0MZ  2-{(2Z,5S)-4-hydroxy-2-[(2E)-(2-hydroxybenzylidene)hydrazinylidene]-2,5-dihydro-1,3-thiazol-5-yl}-N-[3-(trifluoromethyl)phenyl]acetamide  ligand  45  30  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0MZ
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
 0MZ  F28   F  F     0  -0.314  -7.8324  -0.0926  -0.4810
 0MZ  C27   C  CT    0   1.053  -7.1774  -0.6990   0.5214
 0MZ  F30   F  F     0  -0.306  -7.2695   0.1082   1.5841
 0MZ  F29   F  F     0  -0.306  -7.8629  -1.8099   0.8111
 0MZ  C25   C  CR6   0  -0.179  -5.7576  -0.9913   0.1459
 0MZ  C26   C  CR16  0  -0.381  -4.7837  -0.0313   0.3693
 0MZ  C24   C  CR16  0  -0.294  -5.4384  -2.1892  -0.4815
 0MZ  C23   C  CR16  0  -0.233  -4.1259  -2.4107  -0.8643
 0MZ  C22   C  CR16  0  -0.297  -3.1366  -1.4651  -0.6412
 0MZ  C21   C  CR6   0   0.403  -3.4651  -0.2584  -0.0234
 0MZ  N18   N  NH1   0  -0.755  -2.5422   0.7528   0.2585
 0MZ  C17   C  C     0   0.587  -1.3141   0.9473  -0.2788
 0MZ  O19   O  O     0  -0.455  -0.8032   0.2215  -1.1109
 0MZ  C16   C  CH2   0  -0.585  -0.6028   2.1704   0.2627
 0MZ  C13   C  CR15  0  -0.521   0.6576   2.4658  -0.5347
 0MZ  C14   C  CR5   0   0.559   1.4235   3.6360   0.0163
 0MZ  O20   O  OH1   0  -0.560   0.7640   4.7605   0.0989
 0MZ  N15   N  N     0  -0.437   2.6437   3.5023   0.3716
 0MZ  C11   C  CR5   0   0.245   3.0848   2.2172   0.1879
 0MZ  S12   S  S2    0   0.095   1.8671   1.1145  -0.4764
 0MZ  N10   N  N     0  -0.285   4.2816   1.8836   0.4842
 0MZ  N9    N  N     0  -0.370   4.5351   0.5666   0.2415
 0MZ  C8    C  C1    0   0.053   5.7354   0.1859   0.4777
 0MZ  C6    C  CR6   0  -0.096   6.1515  -1.1846   0.2701
 0MZ  C5    C  CR16  0  -0.300   7.4805  -1.5351   0.5347
 0MZ  C4    C  CR16  0  -0.272   7.9322  -2.8268   0.3542
 0MZ  C3    C  CR16  0  -0.240   7.0405  -3.7969  -0.0998
 0MZ  C2    C  CR16  0  -0.341   5.7207  -3.4805  -0.3694
 0MZ  C1    C  CR6   0   0.351   5.2600  -2.1766  -0.1908
 0MZ  O1    O  OH1   0  -0.635   3.9817  -1.9092  -0.4634
 0MZ  H26   H  HCR6  0   0.288  -5.0355   0.9064   0.8494
 0MZ  H24   H  HCR6  0   0.274  -6.1881  -2.9453  -0.6691
 0MZ  H23   H  HCR6  0   0.273  -3.8596  -3.3430  -1.3436
 0MZ  H22   H  HCR6  0   0.288  -2.1248  -1.6812  -0.9416
 0MZ  H1    H  HNH1  0   0.425  -2.8703   1.4698   0.8891
 0MZ  H161  H  HCH2  0   0.311  -1.2752   3.0310   0.2238
 0MZ  H162  H  HCH2  0   0.314  -0.3592   2.0033   1.3160
 0MZ  H13   H  HCR5  0   0.352   0.4016   2.6740  -1.5773
 0MZ  HO20  H  HOH1  0   0.499   1.3247   5.4603   0.4679
 0MZ  H8    H  H     0   0.260   6.4797   0.8940   0.8424
 0MZ  H5    H  HCR6  0   0.263   8.1594  -0.7670   0.8869
 0MZ  H4    H  HCR6  0   0.259   8.9620  -3.0810   0.5630
 0MZ  H3    H  HCR6  0   0.265   7.3781  -4.8150  -0.2459
 0MZ  H2    H  HCR6  0   0.268   5.0334  -4.2401  -0.7207
 0MZ  HO1   H  HOH1  0   0.477   3.8226  -0.9526  -0.2894

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
 0MZ  C23  C24   aromatic  1.385  0.020  1.385
 0MZ  C23  C22   aromatic  1.387  0.020  1.387
 0MZ  C24  C25   aromatic  1.389  0.020  1.389
 0MZ  F29  C27   single    1.337  0.020  1.337
 0MZ  C22  C21   aromatic  1.395  0.020  1.395
 0MZ  F30  C27   single    1.338  0.020  1.338
 0MZ  C25  C27   single    1.497  0.020  1.497
 0MZ  C25  C26   aromatic  1.386  0.020  1.386
 0MZ  C27  F28   single    1.342  0.020  1.342
 0MZ  C21  C26   aromatic  1.394  0.020  1.394
 0MZ  C21  N18   single    1.398  0.020  1.398
 0MZ  C4   C3    aromatic  1.394  0.020  1.394
 0MZ  C4   C5    aromatic  1.380  0.020  1.380
 0MZ  N18  C17   single    1.355  0.020  1.355
 0MZ  C3   C2    aromatic  1.384  0.020  1.384
 0MZ  C5   C6    aromatic  1.400  0.020  1.400
 0MZ  O19  C17   double    1.217  0.020  1.217
 0MZ  C17  C16   single    1.515  0.020  1.515
 0MZ  C2   C1    aromatic  1.394  0.020  1.394
 0MZ  S12  C13   single    1.814  0.020  1.814
 0MZ  S12  C11   single    1.772  0.020  1.772
 0MZ  C13  C16   single    1.520  0.020  1.520
 0MZ  C13  C14   single    1.503  0.020  1.503
 0MZ  C6   C1    aromatic  1.411  0.020  1.411
 0MZ  C6   C8    single    1.447  0.020  1.447
 0MZ  C1   O1    single    1.334  0.020  1.334
 0MZ  N9   C8    double    1.281  0.020  1.281
 0MZ  N9   N10   single    1.363  0.020  1.363
 0MZ  C11  N10   double    1.277  0.020  1.277
 0MZ  C11  N15   single    1.371  0.020  1.371
 0MZ  C14  O20   single    1.306  0.020  1.306
 0MZ  C14  N15   double    1.278  0.020  1.278
 0MZ  C26  H26   single    0.930  0.020  1.080
 0MZ  C24  H24   single    0.930  0.020  1.080
 0MZ  C23  H23   single    0.930  0.020  1.080
 0MZ  C22  H22   single    0.930  0.020  1.080
 0MZ  N18  H1    single    0.860  0.020  1.020
 0MZ  C16  H161  single    0.970  0.020  1.090
 0MZ  C16  H162  single    0.970  0.020  1.090
 0MZ  C13  H13   single    0.970  0.020  1.090
 0MZ  O20  HO20  single    0.850  0.020  0.980
 0MZ  C8   H8    single    0.930  0.020  1.080
 0MZ  C5   H5    single    0.930  0.020  1.080
 0MZ  C4   H4    single    0.930  0.020  1.080
 0MZ  C3   H3    single    0.930  0.020  1.080
 0MZ  C2   H2    single    0.930  0.020  1.080
 0MZ  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
 0MZ  C25   C27  F29   112.22  3.000
 0MZ  C25   C27  F30   112.48  3.000
 0MZ  F29   C27  F30   107.10  3.000
 0MZ  C25   C27  F28   111.32  3.000
 0MZ  F30   C27  F28   106.68  3.000
 0MZ  F29   C27  F28   106.68  3.000
 0MZ  C24   C25  C26   120.58  3.000
 0MZ  C26   C25  C27   119.39  3.000
 0MZ  C24   C25  C27   119.96  3.000
 0MZ  H26   C26  C21   119.06  3.000
 0MZ  H26   C26  C25   120.52  3.000
 0MZ  C21   C26  C25   120.42  3.000
 0MZ  H24   C24  C23   119.82  3.000
 0MZ  H24   C24  C25   121.47  3.000
 0MZ  C23   C24  C25   118.71  3.000
 0MZ  H23   C23  C22   118.91  3.000
 0MZ  H23   C23  C24   119.59  3.000
 0MZ  C22   C23  C24   121.50  3.000
 0MZ  H22   C22  C21   121.21  3.000
 0MZ  H22   C22  C23   119.24  3.000
 0MZ  C21   C22  C23   119.55  3.000
 0MZ  N18   C21  C22   124.03  3.000
 0MZ  N18   C21  C26   116.73  3.000
 0MZ  C22   C21  C26   119.23  3.000
 0MZ  H1    N18  C17   116.13  3.000
 0MZ  H1    N18  C21   115.16  3.000
 0MZ  C17   N18  C21   128.50  3.000
 0MZ  C16   C17  O19   121.93  3.000
 0MZ  C16   C17  N18   113.56  3.000
 0MZ  O19   C17  N18   124.50  3.000
 0MZ  H162  C16  H161  106.96  3.000
 0MZ  H162  C16  C13   110.49  3.000
 0MZ  H161  C16  C13   109.78  3.000
 0MZ  H162  C16  C17   108.99  3.000
 0MZ  H161  C16  C17   109.52  3.000
 0MZ  C13   C16  C17   111.01  3.000
 0MZ  H13   C13  S12   109.18  3.000
 0MZ  H13   C13  C14   108.70  3.000
 0MZ  S12   C13  C14   103.20  3.000
 0MZ  H13   C13  C16   110.05  3.000
 0MZ  C14   C13  C16   112.42  3.000
 0MZ  S12   C13  C16   113.02  3.000
 0MZ  N15   C14  O20   123.68  3.000
 0MZ  N15   C14  C13   120.47  3.000
 0MZ  O20   C14  C13   115.85  3.000
 0MZ  HO20  O20  C14   110.70  3.000
 0MZ  C11   N15  C14   111.59  3.000
 0MZ  N10   C11  S12   124.63  3.000
 0MZ  N10   C11  N15   121.01  3.000
 0MZ  S12   C11  N15   114.36  3.000
 0MZ  C11   S12  C13    90.38  3.000
 0MZ  N9    N10  C11   112.67  3.000
 0MZ  C8    N9   N10   115.38  3.000
 0MZ  H8    C8   C6    117.83  3.000
 0MZ  H8    C8   N9    120.55  3.000
 0MZ  C6    C8   N9    121.62  3.000
 0MZ  C1    C6   C5    119.05  3.000
 0MZ  C1    C6   C8    122.07  3.000
 0MZ  C5    C6   C8    118.88  3.000
 0MZ  H5    C5   C4    120.05  3.000
 0MZ  H5    C5   C6    118.60  3.000
 0MZ  C4    C5   C6    121.35  3.000
 0MZ  H4    C4   C3    120.58  3.000
 0MZ  H4    C4   C5    120.43  3.000
 0MZ  C3    C4   C5    118.99  3.000
 0MZ  H3    C3   C2    119.09  3.000
 0MZ  H3    C3   C4    119.94  3.000
 0MZ  C2    C3   C4    120.97  3.000
 0MZ  H2    C2   C1    119.19  3.000
 0MZ  H2    C2   C3    120.54  3.000
 0MZ  C1    C2   C3    120.27  3.000
 0MZ  O1    C1   C2    118.55  3.000
 0MZ  O1    C1   C6    122.09  3.000
 0MZ  C2    C1   C6    119.37  3.000
 0MZ  HO1   O1   C1    108.25  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
 0MZ  CONST_01  C22  C23  C24  C25     0.00   0.0  0
 0MZ  CONST_02  C22  C21  C26  C25     0.00   0.0  0
 0MZ  CONST_03  C23  C24  C25  C26     0.00   0.0  0
 0MZ  CONST_04  C23  C22  C21  C26     0.00   0.0  0
 0MZ  CONST_05  C21  C22  C23  C24     0.00   0.0  0
 0MZ  CONST_06  C21  C26  C25  C24     0.00   0.0  0
 0MZ  CONST_07  C3   C4   C5   C6      0.00   0.0  0
 0MZ  CONST_08  C3   C2   C1   C6      0.00   0.0  0
 0MZ  CONST_09  C2   C3   C4   C5      0.00   0.0  0
 0MZ  CONST_10  C2   C1   C6   C5      0.00   0.0  0
 0MZ  CONST_11  C1   C2   C3   C4      0.00   0.0  0
 0MZ  CONST_12  C1   C6   C5   C4      0.00   0.0  0
 0MZ  CONST_13  S12  C11  N15  C14     0.00   0.0  0
 0MZ  CONST_14  C23  C24  C25  C27   180.00   0.0  0
 0MZ  CONST_15  C21  C26  C25  C27   180.00   0.0  0
 0MZ  CONST_16  N18  C21  C26  C25   180.00   0.0  0
 0MZ  CONST_17  N18  C21  C22  C23   180.00   0.0  0
 0MZ  CONST_18  C4   C5   C6   C8    180.00   0.0  0
 0MZ  CONST_19  C2   C1   C6   C8    180.00   0.0  0
 0MZ  CONST_20  O1   C1   C6   C5    180.00   0.0  0
 0MZ  CONST_21  O1   C1   C2   C3    180.00   0.0  0
 0MZ  CONST_22  N10  C11  N15  C14   180.00   0.0  0
 0MZ  CONST_23  H23  C23  C24  C25   180.00   0.0  0
 0MZ  CONST_24  H24  C24  C25  C26   180.00   0.0  0
 0MZ  CONST_25  H22  C22  C21  C26   180.00   0.0  0
 0MZ  CONST_26  H26  C26  C25  C24   180.00   0.0  0
 0MZ  CONST_27  H4   C4   C5   C6    180.00   0.0  0
 0MZ  CONST_28  H2   C2   C1   C6    180.00   0.0  0
 0MZ  CONST_29  H3   C3   C4   C5    180.00   0.0  0
 0MZ  CONST_30  H5   C5   C4   C3    180.00   0.0  0
 0MZ  CONST_33  N9   N10  C11  N15   180.00   0.0  0
 0MZ  CONST_34  N9   N10  C11  S12     0.00   0.0  0
 0MZ  CONST_35  H1   N18  C21  C26     0.00   0.0  0
 0MZ  CONST_36  O19  C17  N18  C21     0.00   0.0  0
 0MZ  CONST_37  C16  C17  N18  C21   180.00   0.0  0
 0MZ  Var_01    N15  C11  S12  C13     0.43  30.0  1
 0MZ  Var_02    C24  C25  C27  F28   -88.78  30.0  2
 0MZ  Var_03    C5   C6   C8   N9    179.40  30.0  2
 0MZ  Var_04    C6   C8   N9   N10   179.84   0.0  2
 0MZ  Var_05    C13  C16  C17  N18  -170.61  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
 0MZ  chir_01  C13  S12  C16  C14  negativ

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
 0MZ  plan-1  C27  0.020
 0MZ  plan-1  C25  0.020
 0MZ  plan-1  C26  0.020
 0MZ  plan-1  C24  0.020
 0MZ  plan-1  C23  0.020
 0MZ  plan-1  C22  0.020
 0MZ  plan-1  C21  0.020
 0MZ  plan-1  N18  0.020
 0MZ  plan-1  H26  0.020
 0MZ  plan-1  H24  0.020
 0MZ  plan-1  H23  0.020
 0MZ  plan-1  H22  0.020
 0MZ  plan-2  C8   0.020
 0MZ  plan-2  C6   0.020
 0MZ  plan-2  C5   0.020
 0MZ  plan-2  C4   0.020
 0MZ  plan-2  C3   0.020
 0MZ  plan-2  C2   0.020
 0MZ  plan-2  C1   0.020
 0MZ  plan-2  O1   0.020
 0MZ  plan-2  H5   0.020
 0MZ  plan-2  H4   0.020
 0MZ  plan-2  H3   0.020
 0MZ  plan-2  H2   0.020
 0MZ  plan-3  C21  0.020
 0MZ  plan-3  N18  0.020
 0MZ  plan-3  C17  0.020
 0MZ  plan-3  O19  0.020
 0MZ  plan-3  C16  0.020
 0MZ  plan-3  H1   0.020
 0MZ  plan-4  C14  0.020
 0MZ  plan-4  N15  0.020
 0MZ  plan-4  C11  0.020
 0MZ  plan-4  S12  0.020
 0MZ  plan-4  N10  0.020
 0MZ  plan-4  N9   0.020
 0MZ  plan-5  N10  0.020
 0MZ  plan-5  N9   0.020
 0MZ  plan-5  C8   0.020
 0MZ  plan-5  C6   0.020
 0MZ  plan-5  H8   0.020

