# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 21:51:10 2020
#   Inital geometry file: a 101 line input string
#   Ligand name: 2-[(E)-{2-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene}methyl]benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccccc1/C=N/Nc2scc(n2)c3ccccc3Cl
#
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
 3X2  3X2  '2-[(E)-{2-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene}methyl]benzoic acid'  ligand  36  24  .  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_3X2
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
 3X2  C1   C   CR16  0  -0.247   5.7558   0.8171  -0.2866
 3X2  C2   C   CR16  0  -0.251   6.7519  -0.1421  -0.4158
 3X2  C3   C   CR16  0  -0.238   6.4507  -1.4795  -0.2075
 3X2  C4   C   CR16  0  -0.304   5.1544  -1.8527   0.1105
 3X2  C5   C   CR6   0   0.078   4.1420  -0.9022   0.2344
 3X2  C6   C   CR6   0  -0.033   4.4606   0.4506   0.0552
 3X2  C7   C   C     0   0.457   3.4825   1.5440   0.3399
 3X2  O8   O   O     0  -0.425   3.0650   1.7944   1.4406
 3X2  O9   O   OH1   0  -0.583   3.2036   2.2531  -0.7427
 3X2  C10  C   C1    0  -0.099   2.7833  -1.3715   0.4840
 3X2  N11  N   N     0  -0.196   1.7909  -0.6364   0.1791
 3X2  N12  N   NH1   0  -0.519   0.5546  -1.0661   0.4091
 3X2  C13  C   CR5   0   0.319  -0.4858  -0.2793   0.0359
 3X2  N14  N   N     0  -0.431  -1.7257  -0.5910   0.2174
 3X2  C15  C   CR5   0   0.315  -2.5404   0.4055  -0.2579
 3X2  C16  C   CR15  0  -0.558  -1.9049   1.4746  -0.8002
 3X2  S17  S   S2    0   0.202  -0.1936   1.2500  -0.7315
 3X2  C18  C   CR6   0   0.135  -4.0025   0.2960  -0.1352
 3X2  C19  C   CR6   0  -0.109  -4.7216  -0.8108  -0.5880
 3X2  C20  C   CR16  0  -0.196  -6.1004  -0.8821  -0.4595
 3X2  C21  C   CR16  0  -0.271  -6.7912   0.1688   0.1251
 3X2  C22  C   CR16  0  -0.230  -6.1020   1.2863   0.5726
 3X2  C23  C   CR16  0  -0.313  -4.7231   1.3407   0.4447
 3X2  CL1  CL  CL    0  -0.126  -3.9124  -2.1186  -1.3860
 3X2  H1   H   HCR6  0   0.275   6.0020   1.8614  -0.4302
 3X2  H2   H   HCR6  0   0.269   7.7586   0.1602  -0.6708
 3X2  H3   H   HCR6  0   0.269   7.2204  -2.2336  -0.3000
 3X2  H4   H   HCR6  0   0.266   4.9152  -2.8999   0.2495
 3X2  H5   H   HOH1  0   0.484   2.6248   2.9975  -0.5148
 3X2  H6   H   H     0   0.267   2.6642  -2.3733   0.8991
 3X2  H7   H   HNH1  0   0.413   0.3639  -1.9673   0.8342
 3X2  H8   H   HCR5  0   0.302  -2.3376   2.3576  -1.2420
 3X2  H9   H   HCR6  0   0.281  -6.6324  -1.7501  -0.8243
 3X2  H10  H   HCR6  0   0.270  -7.8667   0.1096   0.2247
 3X2  H11  H   HCR6  0   0.266  -6.6330   2.1113   1.0280
 3X2  H12  H   HCR6  0   0.264  -4.1824   2.2014   0.8167

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
 3X2  C22  C23  aromatic  1.386  0.020  1.386
 3X2  C22  C21  aromatic  1.387  0.020  1.387
 3X2  C23  C18  aromatic  1.395  0.020  1.395
 3X2  C16  S17  aromatic  1.727  0.020  1.727
 3X2  C16  C15  aromatic  1.357  0.020  1.357
 3X2  S17  C13  aromatic  1.736  0.020  1.736
 3X2  C21  C20  aromatic  1.387  0.020  1.387
 3X2  C3   C4   aromatic  1.386  0.020  1.386
 3X2  C3   C2   aromatic  1.387  0.020  1.387
 3X2  C18  C15  single    1.471  0.020  1.471
 3X2  C18  C19  aromatic  1.395  0.020  1.395
 3X2  C15  N14  aromatic  1.372  0.020  1.372
 3X2  C4   C5   aromatic  1.394  0.020  1.394
 3X2  C2   C1   aromatic  1.389  0.020  1.389
 3X2  C20  C19  aromatic  1.387  0.020  1.387
 3X2  C19  CL1  single    1.733  0.020  1.733
 3X2  C13  N14  aromatic  1.291  0.020  1.291
 3X2  C13  N12  single    1.357  0.020  1.357
 3X2  C5   C10  single    1.459  0.020  1.459
 3X2  C5   C6   aromatic  1.401  0.020  1.401
 3X2  N11  N12  single    1.329  0.020  1.329
 3X2  N11  C10  double    1.272  0.020  1.272
 3X2  C1   C6   aromatic  1.389  0.020  1.389
 3X2  C6   C7   single    1.494  0.020  1.494
 3X2  C7   O8   double    1.204  0.020  1.204
 3X2  C7   O9   single    1.324  0.020  1.324
 3X2  C1   H1   single    0.930  0.020  1.080
 3X2  C2   H2   single    0.930  0.020  1.080
 3X2  C3   H3   single    0.930  0.020  1.080
 3X2  C4   H4   single    0.930  0.020  1.080
 3X2  O9   H5   single    0.850  0.020  0.980
 3X2  C10  H6   single    0.930  0.020  1.080
 3X2  N12  H7   single    0.860  0.020  1.020
 3X2  C16  H8   single    0.930  0.020  1.080
 3X2  C20  H9   single    0.930  0.020  1.080
 3X2  C21  H10  single    0.930  0.020  1.080
 3X2  C22  H11  single    0.930  0.020  1.080
 3X2  C23  H12  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
 3X2  H1   C1   C6   119.95  3.000
 3X2  H1   C1   C2   119.39  3.000
 3X2  C6   C1   C2   120.63  3.000
 3X2  H2   C2   C3   120.48  3.000
 3X2  H2   C2   C1   119.77  3.000
 3X2  C3   C2   C1   119.76  3.000
 3X2  H3   C3   C4   119.84  3.000
 3X2  H3   C3   C2   120.33  3.000
 3X2  C4   C3   C2   119.83  3.000
 3X2  H4   C4   C5   119.17  3.000
 3X2  H4   C4   C3   119.76  3.000
 3X2  C5   C4   C3   121.06  3.000
 3X2  C10  C5   C6   122.96  3.000
 3X2  C6   C5   C4   118.80  3.000
 3X2  C10  C5   C4   118.17  3.000
 3X2  C7   C6   C5   122.22  3.000
 3X2  C7   C6   C1   117.66  3.000
 3X2  C5   C6   C1   119.88  3.000
 3X2  O9   C7   O8   124.29  3.000
 3X2  O9   C7   C6   111.97  3.000
 3X2  O8   C7   C6   123.60  3.000
 3X2  H5   O9   C7   110.16  3.000
 3X2  H6   C10  N11  122.46  3.000
 3X2  H6   C10  C5   117.52  3.000
 3X2  N11  C10  C5   119.98  3.000
 3X2  N12  N11  C10  119.83  3.000
 3X2  H7   N12  C13  119.10  3.000
 3X2  H7   N12  N11  122.32  3.000
 3X2  C13  N12  N11  118.57  3.000
 3X2  S17  C13  N14  115.87  3.000
 3X2  N14  C13  N12  123.89  3.000
 3X2  S17  C13  N12  120.23  3.000
 3X2  C15  N14  C13  110.25  3.000
 3X2  C18  C15  C16  123.88  3.000
 3X2  C18  C15  N14  120.47  3.000
 3X2  C16  C15  N14  115.64  3.000
 3X2  H8   C16  S17  121.36  3.000
 3X2  H8   C16  C15  128.41  3.000
 3X2  S17  C16  C15  110.22  3.000
 3X2  C16  S17  C13   88.02  3.000
 3X2  C23  C18  C19  117.55  3.000
 3X2  C19  C18  C15  122.96  3.000
 3X2  C23  C18  C15  119.48  3.000
 3X2  CL1  C19  C20  117.93  3.000
 3X2  CL1  C19  C18  120.50  3.000
 3X2  C20  C19  C18  121.54  3.000
 3X2  H9   C20  C21  120.35  3.000
 3X2  H9   C20  C19  119.95  3.000
 3X2  C21  C20  C19  119.70  3.000
 3X2  H10  C21  C22  120.56  3.000
 3X2  H10  C21  C20  119.51  3.000
 3X2  C22  C21  C20  119.93  3.000
 3X2  H11  C22  C23  119.83  3.000
 3X2  H11  C22  C21  120.42  3.000
 3X2  C23  C22  C21  119.75  3.000
 3X2  H12  C23  C22  119.77  3.000
 3X2  H12  C23  C18  118.70  3.000
 3X2  C22  C23  C18  121.52  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
 3X2  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 3X2  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 3X2  CONST_03  C5   C4   C3   C2      0.00   0.0  0
 3X2  CONST_04  C5   C6   C1   C2      0.00   0.0  0
 3X2  CONST_05  C6   C5   C4   C3      0.00   0.0  0
 3X2  CONST_06  C6   C1   C2   C3      0.00   0.0  0
 3X2  CONST_07  C15  C16  S17  C13     0.00   0.0  0
 3X2  CONST_08  C16  C15  N14  C13     0.00   0.0  0
 3X2  CONST_09  C18  C15  N14  C13   180.00   0.0  0
 3X2  CONST_10  S17  C16  C15  N14     0.00   0.0  0
 3X2  CONST_13  C16  S17  C13  N14     0.00   0.0  0
 3X2  CONST_14  C22  C23  C18  C15   180.00   0.0  0
 3X2  CONST_15  C20  C19  C18  C15   180.00   0.0  0
 3X2  CONST_16  S17  C13  N14  C15     0.00   0.0  0
 3X2  CONST_19  C18  C15  C16  S17   180.00   0.0  0
 3X2  CONST_20  C21  C22  C23  C18     0.00   0.0  0
 3X2  CONST_21  C21  C20  C19  C18     0.00   0.0  0
 3X2  CONST_22  C22  C23  C18  C19     0.00   0.0  0
 3X2  CONST_23  C22  C21  C20  C19     0.00   0.0  0
 3X2  CONST_24  C23  C22  C21  C20     0.00   0.0  0
 3X2  CONST_25  C23  C18  C19  C20     0.00   0.0  0
 3X2  CONST_26  C10  C5   C6   C1    180.00   0.0  0
 3X2  CONST_27  C7   C6   C1   C2    180.00   0.0  0
 3X2  CONST_28  C10  C5   C4   C3    180.00   0.0  0
 3X2  CONST_29  C7   C6   C5   C4    180.00   0.0  0
 3X2  CONST_30  C16  S17  C13  N12   180.00   0.0  0
 3X2  CONST_31  C15  N14  C13  N12   180.00   0.0  0
 3X2  CONST_32  CL1  C19  C18  C15     0.00   0.0  0
 3X2  CONST_33  CL1  C19  C20  C21   180.00   0.0  0
 3X2  CONST_34  CL1  C19  C18  C23   180.00   0.0  0
 3X2  CONST_35  H3   C3   C2   C1    180.00   0.0  0
 3X2  CONST_36  H4   C4   C3   C2    180.00   0.0  0
 3X2  CONST_37  H1   C1   C2   C3    180.00   0.0  0
 3X2  CONST_38  H2   C2   C3   C4    180.00   0.0  0
 3X2  CONST_39  H8   C16  S17  C13   180.00   0.0  0
 3X2  CONST_40  H12  C23  C18  C15     0.00   0.0  0
 3X2  CONST_41  H11  C22  C23  C18   180.00   0.0  0
 3X2  CONST_42  H9   C20  C19  C18   180.00   0.0  0
 3X2  CONST_43  H10  C21  C20  C19   180.00   0.0  0
 3X2  CONST_44  S17  C13  N12  N11     0.00   0.0  0
 3X2  CONST_45  N14  C13  N12  N11   180.00   0.0  0
 3X2  CONST_46  H7   N12  C13  N14     0.00   0.0  0
 3X2  CONST_47  C13  N12  N11  C10   180.00   0.0  0
 3X2  CONST_48  H5   O9   C7   C6    180.00   0.0  0
 3X2  Var_01    O8   C7   C6   C1   -108.72  30.0  2
 3X2  Var_02    N11  C10  C5   C4   -157.07  30.0  2

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
 3X2  plan-1  N12  0.020
 3X2  plan-1  C13  0.020
 3X2  plan-1  N14  0.020
 3X2  plan-1  C15  0.020
 3X2  plan-1  C16  0.020
 3X2  plan-1  S17  0.020
 3X2  plan-1  C18  0.020
 3X2  plan-1  H8   0.020
 3X2  plan-2  C1   0.020
 3X2  plan-2  C2   0.020
 3X2  plan-2  C3   0.020
 3X2  plan-2  C4   0.020
 3X2  plan-2  C5   0.020
 3X2  plan-2  C6   0.020
 3X2  plan-2  C7   0.020
 3X2  plan-2  C10  0.020
 3X2  plan-2  H1   0.020
 3X2  plan-2  H2   0.020
 3X2  plan-2  H3   0.020
 3X2  plan-2  H4   0.020
 3X2  plan-3  C15  0.020
 3X2  plan-3  C18  0.020
 3X2  plan-3  C19  0.020
 3X2  plan-3  C20  0.020
 3X2  plan-3  C21  0.020
 3X2  plan-3  C22  0.020
 3X2  plan-3  C23  0.020
 3X2  plan-3  CL1  0.020
 3X2  plan-3  H9   0.020
 3X2  plan-3  H10  0.020
 3X2  plan-3  H11  0.020
 3X2  plan-3  H12  0.020
 3X2  plan-4  N11  0.020
 3X2  plan-4  N12  0.020
 3X2  plan-4  C13  0.020
 3X2  plan-4  H7   0.020
 3X2  plan-5  C6   0.020
 3X2  plan-5  C7   0.020
 3X2  plan-5  O8   0.020
 3X2  plan-5  O9   0.020
 3X2  plan-5  H5   0.020
 3X2  plan-6  C5   0.020
 3X2  plan-6  C10  0.020
 3X2  plan-6  N11  0.020
 3X2  plan-6  N12  0.020
 3X2  plan-6  H6   0.020

