# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 20 10:44:07 2022
#   Inital geometry file: a 92 line input string
#   Ligand name: 4-[(~{E})-(5-oxidanylidenepentanoylhydrazinylidene)methyl]benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccc(cc1)/C=N/NC(=O)CCCC=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
 PWW  PWW  '4-[(~{E})-(5-oxidanylidenepentanoylhydrazinylidene)methyl]benzoic acid'  ligand  32  19  .  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_PWW
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
 PWW  C14  C  C1     0   0.169  -68.5877   -2.9221   -5.6100
 PWW  C15  C  CH2    0  -0.553  -67.7075   -3.0691   -6.8086
 PWW  C16  C  CH2    0  -0.467  -67.5453   -4.4901   -7.3215
 PWW  C17  C  CH2    0  -0.558  -66.6444   -4.5155   -8.5532
 PWW  C18  C  C      0   0.539  -66.2384   -5.8670   -9.1009
 PWW  C19  C  C1     0  -0.083  -67.6919   -9.0392   -9.0341
 PWW  C20  C  CR6    0   0.056  -67.4845  -10.4176   -9.4666
 PWW  C21  C  CR16   0  -0.276  -66.3901  -10.8037  -10.2455
 PWW  C22  C  CR16   0  -0.272  -66.2227  -12.1277  -10.6054
 PWW  C23  C  CR6    0  -0.102  -67.1313  -13.1094  -10.2050
 PWW  C24  C  C      0   0.395  -66.9183  -14.5740  -10.5846
 PWW  C25  C  CR16   0  -0.276  -68.2266  -12.7172   -9.4411
 PWW  C26  C  CR16   0  -0.293  -68.4041  -11.3909   -9.0775
 PWW  N7   N  NH1    0  -0.516  -67.1082   -6.8847   -8.8552
 PWW  N8   N  N      0  -0.188  -66.8492   -8.1255   -9.3036
 PWW  O3   O  O      0  -0.377  -69.1537   -3.8284   -5.0514
 PWW  O4   O  O      0  -0.459  -65.2164   -6.0209   -9.7400
 PWW  O5   O  OC    -1  -0.584  -67.7718  -15.3828  -10.1743
 PWW  O6   O  O      0  -0.584  -65.9048  -14.8257  -11.2634
 PWW  H1   H  H      0   0.203  -68.6933   -1.8828   -5.2488
 PWW  H2   H  HCH2   0   0.274  -66.7379   -2.6277   -6.5475
 PWW  H3   H  HCH2   0   0.274  -68.1086   -2.4076   -7.5859
 PWW  H4   H  HCH2   0   0.241  -68.5343   -4.8932   -7.5558
 PWW  H5   H  HCH2   0   0.250  -67.1238   -5.1186   -6.5336
 PWW  H6   H  HCH2   0   0.265  -65.7148   -3.9828   -8.3442
 PWW  H7   H  HCH2   0   0.277  -67.1253   -3.9694   -9.3719
 PWW  H8   H  H      0   0.244  -68.5998   -8.8402   -8.4579
 PWW  H10  H  HCR6   0   0.246  -65.6688  -10.0620  -10.5638
 PWW  H11  H  HCR6   0   0.243  -65.3693  -12.4107  -11.2069
 PWW  H12  H  HCR6   0   0.243  -68.9475  -13.4590   -9.1247
 PWW  H13  H  HCR6   0   0.249  -69.2620  -11.1075   -8.4780
 PWW  H9   H  HNH1   0   0.417  -67.9558   -6.7143   -8.3265

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
 PWW  O6   C24  deloc     1.246  0.020  1.246
 PWW  C24  O5   deloc     1.245  0.020  1.245
 PWW  C24  C23  single    1.528  0.020  1.528
 PWW  C22  C23  aromatic  1.396  0.020  1.396
 PWW  C22  C21  aromatic  1.382  0.020  1.382
 PWW  C23  C25  aromatic  1.392  0.020  1.392
 PWW  C21  C20  aromatic  1.398  0.020  1.398
 PWW  O4   C18  double    1.215  0.020  1.215
 PWW  C25  C26  aromatic  1.387  0.020  1.387
 PWW  C18  C17  single    1.514  0.020  1.514
 PWW  C18  N7   single    1.361  0.020  1.361
 PWW  C20  C26  aromatic  1.394  0.020  1.394
 PWW  C20  C19  single    1.459  0.020  1.459
 PWW  C17  C16  single    1.526  0.020  1.526
 PWW  N8   N7   single    1.345  0.020  1.345
 PWW  N8   C19  double    1.272  0.020  1.272
 PWW  C16  C15  single    1.519  0.020  1.519
 PWW  C15  C14  single    1.494  0.020  1.494
 PWW  C14  O3   double    1.206  0.020  1.206
 PWW  C14  H1   single    0.930  0.020  1.080
 PWW  C15  H2   single    0.970  0.020  1.090
 PWW  C15  H3   single    0.970  0.020  1.090
 PWW  C16  H4   single    0.970  0.020  1.090
 PWW  C16  H5   single    0.970  0.020  1.090
 PWW  C17  H6   single    0.970  0.020  1.090
 PWW  C17  H7   single    0.970  0.020  1.090
 PWW  C19  H8   single    0.930  0.020  1.080
 PWW  C21  H10  single    0.930  0.020  1.080
 PWW  C22  H11  single    0.930  0.020  1.080
 PWW  C25  H12  single    0.930  0.020  1.080
 PWW  C26  H13  single    0.930  0.020  1.080
 PWW  N7   H9   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
 PWW  H1   C14  O3   120.69  3.000
 PWW  H1   C14  C15  114.26  3.000
 PWW  O3   C14  C15  125.04  3.000
 PWW  H3   C15  H2   104.43  3.000
 PWW  H3   C15  C16  111.34  3.000
 PWW  H2   C15  C16  111.25  3.000
 PWW  H3   C15  C14  107.08  3.000
 PWW  H2   C15  C14  106.87  3.000
 PWW  C16  C15  C14  115.19  3.000
 PWW  H5   C16  H4   106.95  3.000
 PWW  H5   C16  C17  110.17  3.000
 PWW  H4   C16  C17  110.79  3.000
 PWW  H5   C16  C15  109.62  3.000
 PWW  H4   C16  C15  108.70  3.000
 PWW  C17  C16  C15  110.55  3.000
 PWW  H7   C17  H6   105.88  3.000
 PWW  H7   C17  C18  107.01  3.000
 PWW  H6   C17  C18  106.06  3.000
 PWW  H7   C17  C16  109.62  3.000
 PWW  H6   C17  C16  109.88  3.000
 PWW  C18  C17  C16  117.72  3.000
 PWW  O4   C18  N7   122.53  3.000
 PWW  N7   C18  C17  115.52  3.000
 PWW  O4   C18  C17  121.93  3.000
 PWW  H8   C19  N8   122.07  3.000
 PWW  H8   C19  C20  116.49  3.000
 PWW  N8   C19  C20  121.43  3.000
 PWW  C26  C20  C21  118.63  3.000
 PWW  C26  C20  C19  118.87  3.000
 PWW  C21  C20  C19  122.50  3.000
 PWW  H10  C21  C22  119.93  3.000
 PWW  H10  C21  C20  119.77  3.000
 PWW  C22  C21  C20  120.30  3.000
 PWW  H11  C22  C23  119.27  3.000
 PWW  H11  C22  C21  119.40  3.000
 PWW  C23  C22  C21  121.33  3.000
 PWW  C25  C23  C24  121.08  3.000
 PWW  C25  C23  C22  118.13  3.000
 PWW  C24  C23  C22  120.79  3.000
 PWW  O6   C24  O5   127.30  3.000
 PWW  O5   C24  C23  116.43  3.000
 PWW  O6   C24  C23  116.26  3.000
 PWW  H12  C25  C26  119.59  3.000
 PWW  H12  C25  C23  119.46  3.000
 PWW  C26  C25  C23  120.94  3.000
 PWW  H13  C26  C25  119.75  3.000
 PWW  H13  C26  C20  119.58  3.000
 PWW  C25  C26  C20  120.67  3.000
 PWW  H9   N7   N8   119.36  3.000
 PWW  H9   N7   C18  120.20  3.000
 PWW  N8   N7   C18  120.44  3.000
 PWW  N7   N8   C19  117.69  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
 PWW  CONST_01  C23  C22  C21  C20     0.00   0.0  0
 PWW  CONST_02  C23  C25  C26  C20     0.00   0.0  0
 PWW  CONST_03  C25  C23  C22  C21     0.00   0.0  0
 PWW  CONST_04  C25  C26  C20  C21     0.00   0.0  0
 PWW  CONST_05  C26  C25  C23  C22     0.00   0.0  0
 PWW  CONST_06  C26  C20  C21  C22     0.00   0.0  0
 PWW  CONST_07  C22  C21  C20  C19   180.00   0.0  0
 PWW  CONST_08  C25  C26  C20  C19   180.00   0.0  0
 PWW  CONST_09  C24  C23  C22  C21   180.00   0.0  0
 PWW  CONST_10  C26  C25  C23  C24   180.00   0.0  0
 PWW  CONST_11  H11  C22  C21  C20   180.00   0.0  0
 PWW  CONST_12  H12  C25  C26  C20   180.00   0.0  0
 PWW  CONST_13  H13  C26  C20  C21   180.00   0.0  0
 PWW  CONST_14  H10  C21  C22  C23   180.00   0.0  0
 PWW  CONST_15  N8   N7   C18  C17   180.00   0.0  0
 PWW  CONST_16  O4   C18  N7   N8      0.00   0.0  0
 PWW  CONST_17  H9   N7   C18  C17     0.00   0.0  0
 PWW  Var_01    N8   C19  C20  C21    -2.90  30.0  2
 PWW  Var_02    O6   C24  C23  C22    -0.22  30.0  3
 PWW  Var_03    C17  C16  C15  C14   179.25  30.0  2
 PWW  Var_04    C18  C17  C16  C15   172.87  30.0  1
 PWW  Var_05    O4   C18  C17  C16  -154.30  30.0  2
 PWW  Var_06    O3   C14  C15  C16    -0.08  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
 PWW  plan-1  C19  0.020
 PWW  plan-1  C20  0.020
 PWW  plan-1  C21  0.020
 PWW  plan-1  C22  0.020
 PWW  plan-1  C23  0.020
 PWW  plan-1  C24  0.020
 PWW  plan-1  C25  0.020
 PWW  plan-1  C26  0.020
 PWW  plan-1  H10  0.020
 PWW  plan-1  H11  0.020
 PWW  plan-1  H12  0.020
 PWW  plan-1  H13  0.020
 PWW  plan-2  C17  0.020
 PWW  plan-2  C18  0.020
 PWW  plan-2  N7   0.020
 PWW  plan-2  N8   0.020
 PWW  plan-2  O4   0.020
 PWW  plan-2  H9   0.020
 PWW  plan-3  C23  0.020
 PWW  plan-3  C24  0.020
 PWW  plan-3  O5   0.020
 PWW  plan-3  O6   0.020
 PWW  plan-4  C19  0.020
 PWW  plan-4  C20  0.020
 PWW  plan-4  N7   0.020
 PWW  plan-4  N8   0.020
 PWW  plan-4  H8   0.020
 PWW  plan-5  C14  0.020
 PWW  plan-5  C15  0.020
 PWW  plan-5  O3   0.020
 PWW  plan-5  H1   0.020

