# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 23:28:05 2020
#   Inital geometry file: a 109 line input string
#   Ligand name: 2-[(E)-{2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]hydrazinylidene}methyl]benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cccc(c1)c2csc(N\N=C\c3ccccc3C(O)=O)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
 3XS  3XS  '2-[(E)-{2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]hydrazinylidene}methyl]benzoic acid'  ligand  40  25  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_3XS
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
 3XS  O9   O  O     0  -0.424   3.3615   1.0205  -2.0535
 3XS  C7   C  C     0   0.456   3.8063   1.1274  -0.9403
 3XS  O8   O  OH1   0  -0.583   3.6067   2.1747  -0.1555
 3XS  C3   C  CR6   0  -0.033   4.7338   0.1319  -0.3223
 3XS  C4   C  CR16  0  -0.247   6.0622   0.5020  -0.1592
 3XS  C5   C  CR16  0  -0.250   7.0077  -0.4232   0.2643
 3XS  C6   C  CR16  0  -0.239   6.6224  -1.7281   0.5320
 3XS  C1   C  CR16  0  -0.304   5.2933  -2.0961   0.3940
 3XS  C2   C  CR6   0   0.079   4.3313  -1.1760  -0.0201
 3XS  C11  C  C1    0  -0.097   2.9376  -1.6064  -0.0567
 3XS  N12  N  N     0  -0.197   2.0039  -0.7443  -0.0037
 3XS  N13  N  NH1   0  -0.519   0.7352  -1.1411  -0.0344
 3XS  C14  C  CR5   0   0.332  -0.2390  -0.2039   0.0705
 3XS  S18  S  S2    0   0.209   0.1737   1.4727   0.2338
 3XS  C17  C  CR15  0  -0.597  -1.5159   1.8221   0.2928
 3XS  C16  C  CR5   0   0.372  -2.2441   0.6780   0.1936
 3XS  N15  N  N     0  -0.464  -1.5017  -0.4712   0.0642
 3XS  C19  C  CR6   0   0.072  -3.7101   0.5841   0.2064
 3XS  C24  C  CR16  0  -0.405  -4.3232  -0.6304  -0.0753
 3XS  C23  C  CR6   0   0.414  -5.7141  -0.7478  -0.0753
 3XS  O25  O  O2    0  -0.473  -6.1997  -1.9712  -0.3625
 3XS  C26  C  CH3   0  -0.436  -7.6014  -2.1531  -0.3793
 3XS  C22  C  CR16  0  -0.396  -6.5027   0.3624   0.2106
 3XS  C21  C  CR16  0  -0.222  -5.8821   1.5752   0.4955
 3XS  C20  C  CR16  0  -0.352  -4.5063   1.6972   0.4984
 3XS  H1   H  HOH1  0   0.484   3.0574   2.8309  -0.6117
 3XS  H2   H  HCR6  0   0.274   6.3738   1.5130  -0.3894
 3XS  H3   H  HCR6  0   0.269   8.0414  -0.1241   0.3742
 3XS  H4   H  HCR6  0   0.268   7.3530  -2.4578   0.8550
 3XS  H5   H  HCR6  0   0.266   4.9894  -3.1090   0.6279
 3XS  H6   H  H     0   0.267   2.7433  -2.6793  -0.0927
 3XS  H7   H  HNH1  0   0.414   0.4759  -2.1199  -0.0981
 3XS  H8   H  HCR5  0   0.300  -1.8571   2.8399   0.3910
 3XS  H9   H  HCR6  0   0.259  -3.7214  -1.5017  -0.2997
 3XS  H10  H  HCH3  0   0.228  -8.0526  -1.9419   0.5936
 3XS  H11  H  HCH3  0   0.228  -8.0853  -1.5282  -1.1344
 3XS  H12  H  HCH3  0   0.259  -7.7749  -3.1975  -0.6261
 3XS  H13  H  HCR6  0   0.279  -7.5825   0.3070   0.2211
 3XS  H14  H  HCR6  0   0.261  -6.4956   2.4370   0.7242
 3XS  H15  H  HCR6  0   0.247  -4.0582   2.6520   0.7389

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
 3XS  C21  C20  aromatic  1.381  0.020  1.381
 3XS  C21  C22  aromatic  1.392  0.020  1.392
 3XS  C20  C19  aromatic  1.399  0.020  1.399
 3XS  C17  S18  aromatic  1.726  0.020  1.726
 3XS  C17  C16  aromatic  1.360  0.020  1.360
 3XS  S18  C14  aromatic  1.734  0.020  1.734
 3XS  C22  C23  aromatic  1.392  0.020  1.392
 3XS  C6   C1   aromatic  1.386  0.020  1.386
 3XS  C6   C5   aromatic  1.387  0.020  1.387
 3XS  C19  C16  single    1.469  0.020  1.469
 3XS  C19  C24  aromatic  1.389  0.020  1.389
 3XS  C16  N15  aromatic  1.374  0.020  1.374
 3XS  C1   C2   aromatic  1.394  0.020  1.394
 3XS  C5   C4   aromatic  1.389  0.020  1.389
 3XS  C14  N15  aromatic  1.291  0.020  1.291
 3XS  C14  N13  single    1.356  0.020  1.356
 3XS  C23  C24  aromatic  1.396  0.020  1.396
 3XS  C23  O25  single    1.347  0.020  1.347
 3XS  N12  N13  single    1.330  0.020  1.330
 3XS  N12  C11  double    1.272  0.020  1.272
 3XS  C2   C11  single    1.459  0.020  1.459
 3XS  C2   C3   aromatic  1.401  0.020  1.401
 3XS  C4   C3   aromatic  1.389  0.020  1.389
 3XS  O25  C26  single    1.414  0.020  1.414
 3XS  C3   C7   single    1.494  0.020  1.494
 3XS  C7   O9   double    1.203  0.020  1.203
 3XS  C7   O8   single    1.324  0.020  1.324
 3XS  O8   H1   single    0.850  0.020  0.980
 3XS  C4   H2   single    0.930  0.020  1.080
 3XS  C5   H3   single    0.930  0.020  1.080
 3XS  C6   H4   single    0.930  0.020  1.080
 3XS  C1   H5   single    0.930  0.020  1.080
 3XS  C11  H6   single    0.930  0.020  1.080
 3XS  N13  H7   single    0.860  0.020  1.020
 3XS  C17  H8   single    0.930  0.020  1.080
 3XS  C24  H9   single    0.930  0.020  1.080
 3XS  C26  H10  single    0.970  0.020  1.090
 3XS  C26  H11  single    0.970  0.020  1.090
 3XS  C26  H12  single    0.970  0.020  1.090
 3XS  C22  H13  single    0.930  0.020  1.080
 3XS  C21  H14  single    0.930  0.020  1.080
 3XS  C20  H15  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
 3XS  C3   C7   O8   112.05  3.000
 3XS  O8   C7   O9   124.25  3.000
 3XS  C3   C7   O9   123.55  3.000
 3XS  H1   O8   C7   109.99  3.000
 3XS  C2   C3   C4   119.88  3.000
 3XS  C4   C3   C7   117.70  3.000
 3XS  C2   C3   C7   122.18  3.000
 3XS  H2   C4   C5   119.40  3.000
 3XS  H2   C4   C3   119.95  3.000
 3XS  C5   C4   C3   120.63  3.000
 3XS  H3   C5   C6   120.41  3.000
 3XS  H3   C5   C4   119.82  3.000
 3XS  C6   C5   C4   119.77  3.000
 3XS  H4   C6   C1   119.88  3.000
 3XS  H4   C6   C5   120.31  3.000
 3XS  C1   C6   C5   119.81  3.000
 3XS  H5   C1   C2   119.20  3.000
 3XS  H5   C1   C6   119.73  3.000
 3XS  C2   C1   C6   121.06  3.000
 3XS  C11  C2   C1   118.15  3.000
 3XS  C11  C2   C3   122.97  3.000
 3XS  C1   C2   C3   118.81  3.000
 3XS  H6   C11  N12  122.50  3.000
 3XS  H6   C11  C2   117.46  3.000
 3XS  N12  C11  C2   120.01  3.000
 3XS  N13  N12  C11  119.81  3.000
 3XS  H7   N13  C14  119.21  3.000
 3XS  H7   N13  N12  122.22  3.000
 3XS  C14  N13  N12  118.52  3.000
 3XS  N15  C14  S18  115.69  3.000
 3XS  N15  C14  N13  124.01  3.000
 3XS  S18  C14  N13  120.30  3.000
 3XS  C17  S18  C14   88.05  3.000
 3XS  H8   C17  C16  129.16  3.000
 3XS  H8   C17  S18  120.27  3.000
 3XS  C16  C17  S18  110.57  3.000
 3XS  C19  C16  N15  119.11  3.000
 3XS  N15  C16  C17  114.90  3.000
 3XS  C19  C16  C17  125.99  3.000
 3XS  C16  N15  C14  110.79  3.000
 3XS  C20  C19  C24  119.12  3.000
 3XS  C24  C19  C16  119.64  3.000
 3XS  C20  C19  C16  121.25  3.000
 3XS  H9   C24  C23  119.10  3.000
 3XS  H9   C24  C19  120.02  3.000
 3XS  C23  C24  C19  120.88  3.000
 3XS  C22  C23  O25  124.33  3.000
 3XS  O25  C23  C24  115.82  3.000
 3XS  C22  C23  C24  119.85  3.000
 3XS  C26  O25  C23  118.48  3.000
 3XS  H12  C26  H11  108.77  3.000
 3XS  H12  C26  H10  108.77  3.000
 3XS  H11  C26  H10  108.76  3.000
 3XS  H12  C26  O25  106.54  3.000
 3XS  H11  C26  O25  111.94  3.000
 3XS  H10  C26  O25  111.95  3.000
 3XS  H13  C22  C21  119.21  3.000
 3XS  H13  C22  C23  121.81  3.000
 3XS  C21  C22  C23  118.98  3.000
 3XS  H14  C21  C20  119.59  3.000
 3XS  H14  C21  C22  118.97  3.000
 3XS  C20  C21  C22  121.44  3.000
 3XS  H15  C20  C21  119.41  3.000
 3XS  H15  C20  C19  120.85  3.000
 3XS  C21  C20  C19  119.74  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
 3XS  CONST_01  C6   C1   C2   C3     0.00   0.0  0
 3XS  CONST_02  C6   C5   C4   C3     0.00   0.0  0
 3XS  CONST_03  C1   C6   C5   C4     0.00   0.0  0
 3XS  CONST_04  C1   C2   C3   C4     0.00   0.0  0
 3XS  CONST_05  C2   C1   C6   C5     0.00   0.0  0
 3XS  CONST_06  C2   C3   C4   C5     0.00   0.0  0
 3XS  CONST_07  C16  C17  S18  C14    0.00   0.0  0
 3XS  CONST_08  C17  C16  N15  C14    0.00   0.0  0
 3XS  CONST_09  C19  C16  N15  C14  180.00   0.0  0
 3XS  CONST_10  C19  C16  C17  S18  180.00   0.0  0
 3XS  CONST_11  N15  C16  C17  S18    0.00   0.0  0
 3XS  CONST_12  C16  N15  C14  S18    0.00   0.0  0
 3XS  CONST_13  N15  C14  S18  C17    0.00   0.0  0
 3XS  CONST_14  C20  C19  C16  C17    0.00   0.0  0
 3XS  CONST_15  C24  C19  C16  C17  180.00   0.0  0
 3XS  CONST_16  C21  C20  C19  C16  180.00   0.0  0
 3XS  CONST_17  C23  C24  C19  C16  180.00   0.0  0
 3XS  CONST_18  C20  C19  C16  N15  180.00   0.0  0
 3XS  CONST_19  C24  C19  C16  N15    0.00   0.0  0
 3XS  CONST_20  C22  C21  C20  C19    0.00   0.0  0
 3XS  CONST_21  C22  C23  C24  C19    0.00   0.0  0
 3XS  CONST_22  C21  C20  C19  C24    0.00   0.0  0
 3XS  CONST_23  C21  C22  C23  C24    0.00   0.0  0
 3XS  CONST_24  C20  C21  C22  C23    0.00   0.0  0
 3XS  CONST_25  C20  C19  C24  C23    0.00   0.0  0
 3XS  CONST_26  C1   C2   C3   C7   180.00   0.0  0
 3XS  CONST_27  C5   C4   C3   C7   180.00   0.0  0
 3XS  CONST_28  C11  C2   C3   C4   180.00   0.0  0
 3XS  CONST_29  C11  C2   C1   C6   180.00   0.0  0
 3XS  CONST_30  C17  S18  C14  N13  180.00   0.0  0
 3XS  CONST_31  C16  N15  C14  N13  180.00   0.0  0
 3XS  CONST_32  O25  C23  C24  C19  180.00   0.0  0
 3XS  CONST_33  C21  C22  C23  O25  180.00   0.0  0
 3XS  CONST_34  H5   C1   C2   C3   180.00   0.0  0
 3XS  CONST_35  H3   C5   C4   C3   180.00   0.0  0
 3XS  CONST_36  H4   C6   C5   C4   180.00   0.0  0
 3XS  CONST_37  H2   C4   C5   C6   180.00   0.0  0
 3XS  CONST_38  H8   C17  S18  C14  180.00   0.0  0
 3XS  CONST_39  H15  C20  C19  C16    0.00   0.0  0
 3XS  CONST_40  H9   C24  C19  C16    0.00   0.0  0
 3XS  CONST_41  H14  C21  C20  C19  180.00   0.0  0
 3XS  CONST_42  H13  C22  C23  C24  180.00   0.0  0
 3XS  CONST_43  S18  C14  N13  N12    0.00   0.0  0
 3XS  CONST_44  N15  C14  N13  N12  180.00   0.0  0
 3XS  CONST_45  H7   N13  C14  S18  180.00   0.0  0
 3XS  CONST_46  C14  N13  N12  C11  180.00   0.0  0
 3XS  CONST_47  H1   O8   C7   C3   180.00   0.0  0
 3XS  Var_01    C2   C3   C7   O9   -66.26  30.0  2
 3XS  Var_02    N12  C11  C2   C3   -19.46  30.0  2
 3XS  Var_03    C22  C23  O25  C26    0.06  30.0  3
 3XS  Var_04    H10  C26  O25  C23  -61.04  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
 3XS  plan-1  N13  0.020
 3XS  plan-1  C14  0.020
 3XS  plan-1  S18  0.020
 3XS  plan-1  C17  0.020
 3XS  plan-1  C16  0.020
 3XS  plan-1  N15  0.020
 3XS  plan-1  C19  0.020
 3XS  plan-1  H8   0.020
 3XS  plan-2  C7   0.020
 3XS  plan-2  C3   0.020
 3XS  plan-2  C4   0.020
 3XS  plan-2  C5   0.020
 3XS  plan-2  C6   0.020
 3XS  plan-2  C1   0.020
 3XS  plan-2  C2   0.020
 3XS  plan-2  C11  0.020
 3XS  plan-2  H2   0.020
 3XS  plan-2  H3   0.020
 3XS  plan-2  H4   0.020
 3XS  plan-2  H5   0.020
 3XS  plan-3  C16  0.020
 3XS  plan-3  C19  0.020
 3XS  plan-3  C24  0.020
 3XS  plan-3  C23  0.020
 3XS  plan-3  O25  0.020
 3XS  plan-3  C22  0.020
 3XS  plan-3  C21  0.020
 3XS  plan-3  C20  0.020
 3XS  plan-3  H9   0.020
 3XS  plan-3  H13  0.020
 3XS  plan-3  H14  0.020
 3XS  plan-3  H15  0.020
 3XS  plan-4  N12  0.020
 3XS  plan-4  N13  0.020
 3XS  plan-4  C14  0.020
 3XS  plan-4  H7   0.020
 3XS  plan-5  O9   0.020
 3XS  plan-5  C7   0.020
 3XS  plan-5  O8   0.020
 3XS  plan-5  C3   0.020
 3XS  plan-5  H1   0.020
 3XS  plan-6  C2   0.020
 3XS  plan-6  C11  0.020
 3XS  plan-6  N12  0.020
 3XS  plan-6  N13  0.020
 3XS  plan-6  H6   0.020

