# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 10 17:44:44 2022
#   Inital geometry file: a 107 line input string
#   Ligand name: 2-[(~{E})-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methyl-hydrazinylidene]methyl]benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(\N=C\c1ccccc1C(O)=O)c2scc(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
 EZO  EZO  '2-[(~{E})-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methyl-hydrazinylidene]methyl]benzoic acid'  ligand  38  25  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_EZO
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
 EZO  C1   C   CR16   0  -0.250  33.5300  -21.1800  22.0493
 EZO  C2   C   CR16   0  -0.248  32.4776  -21.4128  21.1712
 EZO  C3   C   CR16   0  -0.288  31.2600  -21.8365  21.6655
 EZO  C4   C   CR6    0   0.045  31.0634  -22.0580  23.0353
 EZO  C5   C   CR6    0  -0.116  32.1255  -21.8225  23.9289
 EZO  C6   C   CR16   0  -0.278  33.3395  -21.3705  23.4067
 EZO  C7   C   C      0   0.376  32.0564  -22.0345  25.4472
 EZO  C12  C   C1     0  -0.118  29.7419  -22.4891  23.5061
 EZO  C15  C   CR5    0   0.337  26.5940  -22.9618  22.1441
 EZO  O8   O   OC    -1  -0.583  31.3102  -22.9410  25.8674
 EZO  O9   O   O      0  -0.576  32.7811  -21.2895  26.1296
 EZO  N13  N   N      0  -0.228  28.7667  -22.5564  22.6848
 EZO  N14  N   NT     0  -0.347  27.5586  -22.9566  23.1043
 EZO  N16  N   N      0  -0.453  25.3661  -23.3209  22.3303
 EZO  C17  C   CR5    0   0.330  24.6507  -23.2144  21.1649
 EZO  C18  C   CR15   0  -0.568  25.3455  -22.7717  20.0878
 EZO  S19  S   S2     0   0.207  26.9882  -22.4600  20.5264
 EZO  C20  C   CR6    0   0.136  23.2325  -23.6057  21.1292
 EZO  C21  C   CR6    0  -0.110  22.2822  -23.0993  22.0169
 EZO  C22  C   CR16   0  -0.194  20.9549  -23.4961  21.9632
 EZO  C23  C   CR16   0  -0.270  20.5502  -24.4136  21.0051
 EZO  C24  C   CR16   0  -0.228  21.4716  -24.9218  20.1015
 EZO  C25  C   CR16   0  -0.312  22.7964  -24.5213  20.1714
 EZO  CL1  CL  CL     0  -0.128  22.7258  -21.9041  23.1902
 EZO  C27  C   CH3    0  -0.572  27.2754  -23.3424  24.4677
 EZO  H1   H   HCR6   0   0.249  34.4903  -20.8460  21.6771
 EZO  H2   H   HCR6   0   0.252  32.6062  -21.2616  20.1071
 EZO  H3   H   HCR6   0   0.249  30.4392  -22.0073  20.9812
 EZO  H4   H   HCR6   0   0.246  34.1554  -21.1710  24.0881
 EZO  H5   H   H      0   0.270  29.6573  -22.7425  24.5557
 EZO  H7   H   HCR5   0   0.296  24.9880  -22.6024  19.0845
 EZO  H8   H   HCR6   0   0.279  20.2396  -23.0844  22.6624
 EZO  H9   H   HCR6   0   0.268  19.5144  -24.7239  20.9674
 EZO  H10  H   HCR6   0   0.263  21.1641  -25.6370  19.3506
 EZO  H11  H   HCR6   0   0.261  23.5206  -24.9354  19.4814
 EZO  H12  H   HCH3   0   0.259  27.4525  -22.5105  25.1521
 EZO  H13  H   HCH3   0   0.285  26.2343  -23.6376  24.5365
 EZO  H14  H   HCH3   0   0.259  27.9008  -24.1850  24.7677

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
 EZO  C24  C25  aromatic  1.386  0.020  1.386
 EZO  C24  C23  aromatic  1.387  0.020  1.387
 EZO  C25  C20  aromatic  1.395  0.020  1.395
 EZO  C18  S19  aromatic  1.729  0.020  1.729
 EZO  C18  C17  aromatic  1.356  0.020  1.356
 EZO  S19  C15  aromatic  1.739  0.020  1.739
 EZO  C23  C22  aromatic  1.387  0.020  1.387
 EZO  C2   C3   aromatic  1.381  0.020  1.381
 EZO  C2   C1   aromatic  1.390  0.020  1.390
 EZO  C20  C17  single    1.472  0.020  1.472
 EZO  C20  C21  aromatic  1.396  0.020  1.396
 EZO  C17  N16  aromatic  1.372  0.020  1.372
 EZO  C3   C4   aromatic  1.401  0.020  1.401
 EZO  C1   C6   aromatic  1.384  0.020  1.384
 EZO  C22  C21  aromatic  1.386  0.020  1.386
 EZO  C21  CL1  single    1.733  0.020  1.733
 EZO  C15  N16  aromatic  1.293  0.020  1.293
 EZO  C15  N14  single    1.361  0.020  1.361
 EZO  N13  N14  single    1.340  0.020  1.340
 EZO  N13  C12  double    1.277  0.020  1.277
 EZO  C4   C12  single    1.468  0.020  1.468
 EZO  C4   C5   aromatic  1.408  0.020  1.408
 EZO  N14  C27  single    1.445  0.020  1.445
 EZO  C6   C5   aromatic  1.397  0.020  1.397
 EZO  C5   C7   single    1.535  0.020  1.535
 EZO  C7   O9   deloc     1.243  0.020  1.243
 EZO  C7   O8   deloc     1.247  0.020  1.247
 EZO  C1   H1   single    0.930  0.020  1.080
 EZO  C2   H2   single    0.930  0.020  1.080
 EZO  C3   H3   single    0.930  0.020  1.080
 EZO  C6   H4   single    0.930  0.020  1.080
 EZO  C12  H5   single    0.930  0.020  1.080
 EZO  C18  H7   single    0.930  0.020  1.080
 EZO  C22  H8   single    0.930  0.020  1.080
 EZO  C23  H9   single    0.930  0.020  1.080
 EZO  C24  H10  single    0.930  0.020  1.080
 EZO  C25  H11  single    0.930  0.020  1.080
 EZO  C27  H12  single    0.970  0.020  1.090
 EZO  C27  H13  single    0.970  0.020  1.090
 EZO  C27  H14  single    0.970  0.020  1.090

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
 EZO  H1   C1   C6   120.12  3.000
 EZO  H1   C1   C2   120.39  3.000
 EZO  C6   C1   C2   119.49  3.000
 EZO  H2   C2   C3   119.97  3.000
 EZO  H2   C2   C1   120.51  3.000
 EZO  C3   C2   C1   119.53  3.000
 EZO  H3   C3   C4   119.13  3.000
 EZO  H3   C3   C2   119.40  3.000
 EZO  C4   C3   C2   121.47  3.000
 EZO  C12  C4   C5   121.66  3.000
 EZO  C5   C4   C3   119.22  3.000
 EZO  C12  C4   C3   119.09  3.000
 EZO  C7   C5   C6   116.98  3.000
 EZO  C7   C5   C4   124.81  3.000
 EZO  C6   C5   C4   118.20  3.000
 EZO  H4   C6   C5   118.68  3.000
 EZO  H4   C6   C1   119.25  3.000
 EZO  C5   C6   C1   122.07  3.000
 EZO  O9   C7   O8   126.83  3.000
 EZO  O8   C7   C5   117.44  3.000
 EZO  O9   C7   C5   115.72  3.000
 EZO  H5   C12  N13  123.46  3.000
 EZO  H5   C12  C4   116.74  3.000
 EZO  N13  C12  C4   119.80  3.000
 EZO  S19  C15  N16  115.44  3.000
 EZO  N16  C15  N14  124.93  3.000
 EZO  S19  C15  N14  119.64  3.000
 EZO  N14  N13  C12  120.20  3.000
 EZO  C27  N14  N13  123.49  3.000
 EZO  C27  N14  C15  121.72  3.000
 EZO  N13  N14  C15  114.79  3.000
 EZO  C17  N16  C15  110.57  3.000
 EZO  C20  C17  C18  124.14  3.000
 EZO  C20  C17  N16  120.17  3.000
 EZO  C18  C17  N16  115.66  3.000
 EZO  H7   C18  S19  121.52  3.000
 EZO  H7   C18  C17  128.34  3.000
 EZO  S19  C18  C17  110.13  3.000
 EZO  C18  S19  C15   88.20  3.000
 EZO  C25  C20  C21  117.52  3.000
 EZO  C21  C20  C17  122.98  3.000
 EZO  C25  C20  C17  119.50  3.000
 EZO  CL1  C21  C22  117.96  3.000
 EZO  CL1  C21  C20  120.45  3.000
 EZO  C22  C21  C20  121.56  3.000
 EZO  H8   C22  C23  120.36  3.000
 EZO  H8   C22  C21  119.94  3.000
 EZO  C23  C22  C21  119.70  3.000
 EZO  H9   C23  C24  120.55  3.000
 EZO  H9   C23  C22  119.54  3.000
 EZO  C24  C23  C22  119.90  3.000
 EZO  H10  C24  C25  119.85  3.000
 EZO  H10  C24  C23  120.38  3.000
 EZO  C25  C24  C23  119.77  3.000
 EZO  H11  C25  C24  119.79  3.000
 EZO  H11  C25  C20  118.66  3.000
 EZO  C24  C25  C20  121.54  3.000
 EZO  H14  C27  H13  108.81  3.000
 EZO  H14  C27  H12  108.84  3.000
 EZO  H13  C27  H12  108.87  3.000
 EZO  H14  C27  N14  110.68  3.000
 EZO  H13  C27  N14  108.71  3.000
 EZO  H12  C27  N14  110.88  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
 EZO  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 EZO  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 EZO  CONST_03  C5   C4   C3   C2      0.00   0.0  0
 EZO  CONST_04  C5   C6   C1   C2      0.00   0.0  0
 EZO  CONST_05  C6   C1   C2   C3      0.00   0.0  0
 EZO  CONST_06  C6   C5   C4   C3      0.00   0.0  0
 EZO  CONST_07  C17  C18  S19  C15     0.00   0.0  0
 EZO  CONST_08  C18  C17  N16  C15     0.00   0.0  0
 EZO  CONST_09  C20  C17  N16  C15   180.00   0.0  0
 EZO  CONST_10  S19  C18  C17  N16     0.00   0.0  0
 EZO  CONST_13  C18  S19  C15  N16     0.00   0.0  0
 EZO  CONST_14  C24  C25  C20  C17   180.00   0.0  0
 EZO  CONST_15  C22  C21  C20  C17   180.00   0.0  0
 EZO  CONST_16  S19  C15  N16  C17     0.00   0.0  0
 EZO  CONST_19  C20  C17  C18  S19   180.00   0.0  0
 EZO  CONST_20  C23  C24  C25  C20     0.00   0.0  0
 EZO  CONST_21  C23  C22  C21  C20     0.00   0.0  0
 EZO  CONST_22  C24  C25  C20  C21     0.00   0.0  0
 EZO  CONST_23  C24  C23  C22  C21     0.00   0.0  0
 EZO  CONST_24  C25  C24  C23  C22     0.00   0.0  0
 EZO  CONST_25  C25  C20  C21  C22     0.00   0.0  0
 EZO  CONST_26  C7   C5   C6   C1    180.00   0.0  0
 EZO  CONST_27  C12  C4   C3   C2    180.00   0.0  0
 EZO  CONST_28  C7   C5   C4   C3    180.00   0.0  0
 EZO  CONST_29  C12  C4   C5   C6    180.00   0.0  0
 EZO  CONST_30  C18  S19  C15  N14   180.00   0.0  0
 EZO  CONST_31  C17  N16  C15  N14   180.00   0.0  0
 EZO  CONST_32  CL1  C21  C20  C17     0.00   0.0  0
 EZO  CONST_33  CL1  C21  C22  C23   180.00   0.0  0
 EZO  CONST_34  CL1  C21  C20  C25   180.00   0.0  0
 EZO  CONST_35  H3   C3   C2   C1    180.00   0.0  0
 EZO  CONST_36  H4   C6   C1   C2    180.00   0.0  0
 EZO  CONST_37  H1   C1   C2   C3    180.00   0.0  0
 EZO  CONST_38  H2   C2   C3   C4    180.00   0.0  0
 EZO  CONST_39  H7   C18  S19  C15   180.00   0.0  0
 EZO  CONST_40  H11  C25  C20  C17     0.00   0.0  0
 EZO  CONST_41  H10  C24  C25  C20   180.00   0.0  0
 EZO  CONST_42  H8   C22  C21  C20   180.00   0.0  0
 EZO  CONST_43  H9   C23  C22  C21   180.00   0.0  0
 EZO  CONST_44  S19  C15  N14  N13     0.00   0.0  0
 EZO  CONST_45  N16  C15  N14  N13   180.00   0.0  0
 EZO  CONST_46  C27  N14  C15  N16     0.00   0.0  0
 EZO  CONST_47  C27  N14  C15  S19   180.00   0.0  0
 EZO  CONST_48  C15  N14  N13  C12   180.00   0.0  0
 EZO  Var_01    N13  C12  C4   C3     -5.42  30.0  2
 EZO  Var_02    O9   C7   C5   C4   -150.00  30.0  2
 EZO  Var_03    H12  C27  N14  C15  -117.98  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
 EZO  plan-1  C15  0.020
 EZO  plan-1  N14  0.020
 EZO  plan-1  N16  0.020
 EZO  plan-1  C17  0.020
 EZO  plan-1  C18  0.020
 EZO  plan-1  S19  0.020
 EZO  plan-1  C20  0.020
 EZO  plan-1  H7   0.020
 EZO  plan-2  C1   0.020
 EZO  plan-2  C2   0.020
 EZO  plan-2  C3   0.020
 EZO  plan-2  C4   0.020
 EZO  plan-2  C5   0.020
 EZO  plan-2  C6   0.020
 EZO  plan-2  C7   0.020
 EZO  plan-2  C12  0.020
 EZO  plan-2  H1   0.020
 EZO  plan-2  H2   0.020
 EZO  plan-2  H3   0.020
 EZO  plan-2  H4   0.020
 EZO  plan-3  C17  0.020
 EZO  plan-3  C20  0.020
 EZO  plan-3  C21  0.020
 EZO  plan-3  C22  0.020
 EZO  plan-3  C23  0.020
 EZO  plan-3  C24  0.020
 EZO  plan-3  C25  0.020
 EZO  plan-3  CL1  0.020
 EZO  plan-3  H8   0.020
 EZO  plan-3  H9   0.020
 EZO  plan-3  H10  0.020
 EZO  plan-3  H11  0.020
 EZO  plan-4  C15  0.020
 EZO  plan-4  N13  0.020
 EZO  plan-4  N14  0.020
 EZO  plan-4  C27  0.020
 EZO  plan-5  C5   0.020
 EZO  plan-5  C7   0.020
 EZO  plan-5  O8   0.020
 EZO  plan-5  O9   0.020
 EZO  plan-6  C4   0.020
 EZO  plan-6  C12  0.020
 EZO  plan-6  N13  0.020
 EZO  plan-6  N14  0.020
 EZO  plan-6  H5   0.020

