# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 20 14:12:55 2022
#   Inital geometry file: a 86 line input string
#   Ligand name: 4-[(~{E})-(4-oxidanylidenebutanoylhydrazinylidene)methyl]benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccc(cc1)/C=N/NC(=O)CCC=O
#
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
 PWQ  PWQ  '4-[(~{E})-(4-oxidanylidenebutanoylhydrazinylidene)methyl]benzoic acid'  ligand  29  18  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_PWQ
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
 PWQ  O3   O  O      0  -0.387  24.7266   -3.3807  4.9992
 PWQ  C15  C  CH2    0  -0.549  23.1825   -3.2415  6.8338
 PWQ  C17  C  C      0   0.580  22.0828   -5.4819  6.9425
 PWQ  C18  C  C1     0  -0.078  20.3730   -8.2654  8.1623
 PWQ  C19  C  CR6    0   0.055  20.3120   -9.7210  8.0812
 PWQ  C20  C  CR16   0  -0.292  19.2938  -10.3912  8.7587
 PWQ  C21  C  CR16   0  -0.277  19.2010  -11.7738  8.7065
 PWQ  C22  C  CR6    0  -0.101  20.1241  -12.5257  7.9864
 PWQ  C23  C  C      0   0.396  20.0335  -14.0494  7.9367
 PWQ  C24  C  CR16   0  -0.272  21.1432  -11.8496  7.3129
 PWQ  C14  C  C1     0   0.188  23.5890   -3.3986  5.3971
 PWQ  C16  C  CH2    0  -0.619  21.9085   -3.9993  7.1696
 PWQ  C25  C  CR16   0  -0.277  21.2382  -10.4712  7.3517
 PWQ  N7   N  NH1    0  -0.517  21.2284   -6.2613  7.6513
 PWQ  N8   N  N      0  -0.191  21.2354   -7.5986  7.5068
 PWQ  O4   O  O      0  -0.448  22.9088   -5.9235  6.1662
 PWQ  O5   O  O      0  -0.584  20.9418  -14.6349  7.3173
 PWQ  O6   O  OC    -1  -0.584  19.0633  -14.5671  8.5212
 PWQ  H1   H  HCH2   0   0.268  24.0095   -3.5174  7.4896
 PWQ  H2   H  HCH2   0   0.288  22.9970   -2.1724  6.9873
 PWQ  H3   H  H      0   0.246  19.6404   -7.7809  8.8140
 PWQ  H5   H  HCR6   0   0.250  18.5670   -9.8239  9.3292
 PWQ  H6   H  HCR6   0   0.244  18.4013  -12.2761  9.2342
 PWQ  H7   H  HCR6   0   0.244  21.8721  -12.4183  6.7511
 PWQ  H8   H  H      0   0.178  22.7426   -3.4624  4.6868
 PWQ  H9   H  HCH2   0   0.287  21.5969   -3.7892  8.1937
 PWQ  H10  H  HCH2   0   0.292  21.0884   -3.6566  6.5291
 PWQ  H11  H  HCR6   0   0.247  22.0373   -9.9696  6.8208
 PWQ  H12  H  HNH1   0   0.413  20.5598   -5.8262  8.2791

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
 PWQ  O3   C14  double    1.205  0.020  1.205
 PWQ  C14  C15  single    1.501  0.020  1.501
 PWQ  C15  C16  single    1.520  0.020  1.520
 PWQ  O5   C23  deloc     1.246  0.020  1.246
 PWQ  C24  C25  aromatic  1.382  0.020  1.382
 PWQ  C24  C22  aromatic  1.396  0.020  1.396
 PWQ  C25  C19  aromatic  1.398  0.020  1.398
 PWQ  C23  C22  single    1.527  0.020  1.527
 PWQ  C23  O6   deloc     1.245  0.020  1.245
 PWQ  C16  C17  single    1.510  0.020  1.510
 PWQ  O4   C17  double    1.217  0.020  1.217
 PWQ  C17  N7   single    1.356  0.020  1.356
 PWQ  C22  C21  aromatic  1.391  0.020  1.391
 PWQ  N8   N7   single    1.345  0.020  1.345
 PWQ  N8   C18  double    1.272  0.020  1.272
 PWQ  C19  C18  single    1.459  0.020  1.459
 PWQ  C19  C20  aromatic  1.395  0.020  1.395
 PWQ  C21  C20  aromatic  1.387  0.020  1.387
 PWQ  C15  H1   single    0.970  0.020  1.090
 PWQ  C15  H2   single    0.970  0.020  1.090
 PWQ  C18  H3   single    0.930  0.020  1.080
 PWQ  C20  H5   single    0.930  0.020  1.080
 PWQ  C21  H6   single    0.930  0.020  1.080
 PWQ  C24  H7   single    0.930  0.020  1.080
 PWQ  C14  H8   single    0.930  0.020  1.080
 PWQ  C16  H9   single    0.970  0.020  1.090
 PWQ  C16  H10  single    0.970  0.020  1.090
 PWQ  C25  H11  single    0.930  0.020  1.080
 PWQ  N7   H12  single    0.860  0.020  1.020

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
 PWQ  H2   C15  H1   106.91  3.000
 PWQ  H2   C15  C16  108.28  3.000
 PWQ  H1   C15  C16  112.12  3.000
 PWQ  H2   C15  C14  106.37  3.000
 PWQ  H1   C15  C14  110.09  3.000
 PWQ  C16  C15  C14  112.72  3.000
 PWQ  O4   C17  N7   123.54  3.000
 PWQ  N7   C17  C16  114.39  3.000
 PWQ  O4   C17  C16  122.06  3.000
 PWQ  H3   C18  N8   121.94  3.000
 PWQ  H3   C18  C19  116.55  3.000
 PWQ  N8   C18  C19  121.51  3.000
 PWQ  C25  C19  C20  118.65  3.000
 PWQ  C20  C19  C18  118.88  3.000
 PWQ  C25  C19  C18  122.47  3.000
 PWQ  H5   C20  C21  119.78  3.000
 PWQ  H5   C20  C19  119.57  3.000
 PWQ  C21  C20  C19  120.65  3.000
 PWQ  H6   C21  C22  119.47  3.000
 PWQ  H6   C21  C20  119.61  3.000
 PWQ  C22  C21  C20  120.92  3.000
 PWQ  C24  C22  C23  120.72  3.000
 PWQ  C23  C22  C21  121.11  3.000
 PWQ  C24  C22  C21  118.18  3.000
 PWQ  O6   C23  O5   127.31  3.000
 PWQ  O6   C23  C22  116.47  3.000
 PWQ  O5   C23  C22  116.22  3.000
 PWQ  H7   C24  C25  119.50  3.000
 PWQ  H7   C24  C22  119.19  3.000
 PWQ  C25  C24  C22  121.31  3.000
 PWQ  H8   C14  C15  114.40  3.000
 PWQ  H8   C14  O3   120.72  3.000
 PWQ  C15  C14  O3   124.74  3.000
 PWQ  H10  C16  H9   105.95  3.000
 PWQ  H10  C16  C17  107.79  3.000
 PWQ  H9   C16  C17  111.30  3.000
 PWQ  H10  C16  C15  110.02  3.000
 PWQ  H9   C16  C15  110.54  3.000
 PWQ  C17  C16  C15  111.07  3.000
 PWQ  H11  C25  C24  119.94  3.000
 PWQ  H11  C25  C19  119.77  3.000
 PWQ  C24  C25  C19  120.29  3.000
 PWQ  H12  N7   N8   119.74  3.000
 PWQ  H12  N7   C17  119.45  3.000
 PWQ  N8   N7   C17  120.79  3.000
 PWQ  N7   N8   C18  117.54  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
 PWQ  CONST_01  C22  C24  C25  C19     0.00   0.0  0
 PWQ  CONST_02  C22  C21  C20  C19     0.00   0.0  0
 PWQ  CONST_03  C24  C25  C19  C20     0.00   0.0  0
 PWQ  CONST_04  C24  C22  C21  C20     0.00   0.0  0
 PWQ  CONST_05  C25  C24  C22  C21     0.00   0.0  0
 PWQ  CONST_06  C25  C19  C20  C21     0.00   0.0  0
 PWQ  CONST_07  C24  C25  C19  C18   180.00   0.0  0
 PWQ  CONST_08  C21  C20  C19  C18   180.00   0.0  0
 PWQ  CONST_09  C23  C22  C21  C20   180.00   0.0  0
 PWQ  CONST_10  C25  C24  C22  C23   180.00   0.0  0
 PWQ  CONST_11  H7   C24  C25  C19   180.00   0.0  0
 PWQ  CONST_12  H6   C21  C20  C19   180.00   0.0  0
 PWQ  CONST_13  H11  C25  C19  C20   180.00   0.0  0
 PWQ  CONST_14  H5   C20  C21  C22   180.00   0.0  0
 PWQ  CONST_15  N8   N7   C17  C16   180.00   0.0  0
 PWQ  CONST_16  O4   C17  N7   N8      0.00   0.0  0
 PWQ  CONST_17  H12  N7   C17  C16     0.00   0.0  0
 PWQ  Var_01    N8   C18  C19  C20  -176.15  30.0  2
 PWQ  Var_02    O5   C23  C22  C21  -176.78  30.0  2
 PWQ  Var_03    C16  C15  C14  O3   -149.25  30.0  3
 PWQ  Var_04    O4   C17  C16  C15   -24.44  30.0  3
 PWQ  Var_05    C14  C15  C16  C17    61.04  30.0  1

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
 PWQ  plan-1  C18  0.020
 PWQ  plan-1  C19  0.020
 PWQ  plan-1  C20  0.020
 PWQ  plan-1  C21  0.020
 PWQ  plan-1  C22  0.020
 PWQ  plan-1  C23  0.020
 PWQ  plan-1  C24  0.020
 PWQ  plan-1  C25  0.020
 PWQ  plan-1  H5   0.020
 PWQ  plan-1  H6   0.020
 PWQ  plan-1  H7   0.020
 PWQ  plan-1  H11  0.020
 PWQ  plan-2  C17  0.020
 PWQ  plan-2  C16  0.020
 PWQ  plan-2  N7   0.020
 PWQ  plan-2  N8   0.020
 PWQ  plan-2  O4   0.020
 PWQ  plan-2  H12  0.020
 PWQ  plan-3  C22  0.020
 PWQ  plan-3  C23  0.020
 PWQ  plan-3  O5   0.020
 PWQ  plan-3  O6   0.020
 PWQ  plan-4  O3   0.020
 PWQ  plan-4  C15  0.020
 PWQ  plan-4  C14  0.020
 PWQ  plan-4  H8   0.020
 PWQ  plan-5  C18  0.020
 PWQ  plan-5  C19  0.020
 PWQ  plan-5  N7   0.020
 PWQ  plan-5  N8   0.020
 PWQ  plan-5  H3   0.020

