# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 07:06:19 2021
#   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  33  19  .  2022-03-23  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

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   0.192  -67.1070   -1.8751   -5.7034
 PWW  C15  C  CH2   0  -0.550  -67.6468   -2.6548   -6.8611
 PWW  C16  C  CH2   0  -0.438  -67.1223   -4.0901   -6.8566
 PWW  C17  C  CH2   0  -0.590  -67.5686   -4.8471   -8.0994
 PWW  C18  C  C     0   0.575  -66.9791   -6.2351   -8.1733
 PWW  C19  C  C1    0  -0.075  -68.1616   -9.2262   -9.5297
 PWW  C20  C  CR6   0   0.068  -67.7357  -10.5960   -9.8046
 PWW  C21  C  CR16  0  -0.273  -66.4407  -11.0405   -9.5226
 PWW  C22  C  CR16  0  -0.238  -66.0749  -12.3402   -9.8048
 PWW  C23  C  CR6   0  -0.091  -66.9896  -13.2294  -10.3733
 PWW  C24  C  C     0   0.534  -66.5413  -14.6138  -10.6601
 PWW  C25  C  CR16  0  -0.244  -68.2814  -12.7916  -10.6537
 PWW  C26  C  CR16  0  -0.289  -68.6468  -11.4853  -10.3718
 PWW  N7   N  NH1   0  -0.516  -67.7992   -7.1541   -8.7600
 PWW  N8   N  N     0  -0.174  -67.3669   -8.4013   -8.9779
 PWW  O3   O  O     0  -0.380  -67.7660   -1.2164   -4.9375
 PWW  O4   O  O     0  -0.454  -65.8670   -6.5111   -7.7739
 PWW  O5   O  OH1   0  -0.593  -67.4909  -15.3661  -11.1976
 PWW  O6   O  O     0  -0.437  -65.4266  -15.0186  -10.4303
 PWW  H1   H  H     0   0.183  -66.0084   -1.9355   -5.5907
 PWW  H2   H  HCH2  0   0.268  -67.2963   -2.1503   -7.7701
 PWW  H3   H  HCH2  0   0.255  -68.7375   -2.6197   -6.8621
 PWW  H4   H  HCH2  0   0.251  -67.4765   -4.6079   -5.9622
 PWW  H5   H  HCH2  0   0.245  -66.0319   -4.0816   -6.8053
 PWW  H6   H  HCH2  0   0.284  -67.2360   -4.3115   -8.9954
 PWW  H7   H  HCH2  0   0.265  -68.6591   -4.8827   -8.1555
 PWW  H8   H  H     0   0.251  -69.1781   -8.9556   -9.8233
 PWW  H10  H  HCR6  0   0.266  -65.7209  -10.3616   -9.0854
 PWW  H11  H  HCR6  0   0.269  -65.0684  -12.6685   -9.5836
 PWW  H12  H  HCR6  0   0.272  -69.0124  -13.4563  -11.0926
 PWW  H13  H  HCR6  0   0.266  -69.6535  -11.1555  -10.5966
 PWW  H14  H  HOH1  0   0.488  -67.1511  -16.2575  -11.3665
 PWW  H9   H  HNH1  0   0.412  -68.7274   -6.8800   -9.0643

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  double    1.208  0.020  1.208
 PWW  C24  O5   single    1.325  0.020  1.325
 PWW  C24  C23  single    1.483  0.020  1.483
 PWW  C22  C23  aromatic  1.397  0.020  1.397
 PWW  C22  C21  aromatic  1.379  0.020  1.379
 PWW  C23  C25  aromatic  1.393  0.020  1.393
 PWW  C21  C20  aromatic  1.398  0.020  1.398
 PWW  O4   C18  double    1.213  0.020  1.213
 PWW  C25  C26  aromatic  1.385  0.020  1.385
 PWW  C18  C17  single    1.510  0.020  1.510
 PWW  C18  N7   single    1.364  0.020  1.364
 PWW  C20  C26  aromatic  1.394  0.020  1.394
 PWW  C20  C19  single    1.461  0.020  1.461
 PWW  C17  C16  single    1.522  0.020  1.522
 PWW  N8   N7   single    1.338  0.020  1.338
 PWW  N8   C19  double    1.271  0.020  1.271
 PWW  C16  C15  single    1.528  0.020  1.528
 PWW  C15  C14  single    1.497  0.020  1.497
 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  O5   H14  single    0.850  0.020  0.980
 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   120.52  3.000
 PWW  H1   C14  C15  114.12  3.000
 PWW  O3   C14  C15  125.36  3.000
 PWW  H3   C15  H2   107.68  3.000
 PWW  H3   C15  C16  111.92  3.000
 PWW  H2   C15  C16  108.95  3.000
 PWW  H3   C15  C14  110.15  3.000
 PWW  H2   C15  C14  106.63  3.000
 PWW  C16  C15  C14  111.30  3.000
 PWW  H5   C16  H4   106.80  3.000
 PWW  H5   C16  C17  109.58  3.000
 PWW  H4   C16  C17  109.73  3.000
 PWW  H5   C16  C15  109.61  3.000
 PWW  H4   C16  C15  109.65  3.000
 PWW  C17  C16  C15  111.35  3.000
 PWW  H7   C17  H6   106.08  3.000
 PWW  H7   C17  C18  110.94  3.000
 PWW  H6   C17  C18  106.91  3.000
 PWW  H7   C17  C16  110.53  3.000
 PWW  H6   C17  C16  109.61  3.000
 PWW  C18  C17  C16  112.50  3.000
 PWW  O4   C18  N7   122.64  3.000
 PWW  N7   C18  C17  113.92  3.000
 PWW  O4   C18  C17  123.43  3.000
 PWW  H8   C19  N8   122.52  3.000
 PWW  H8   C19  C20  116.95  3.000
 PWW  N8   C19  C20  120.53  3.000
 PWW  C26  C20  C21  119.00  3.000
 PWW  C26  C20  C19  118.97  3.000
 PWW  C21  C20  C19  122.03  3.000
 PWW  H10  C21  C22  119.84  3.000
 PWW  H10  C21  C20  119.90  3.000
 PWW  C22  C21  C20  120.27  3.000
 PWW  H11  C22  C23  119.97  3.000
 PWW  H11  C22  C21  119.40  3.000
 PWW  C23  C22  C21  120.63  3.000
 PWW  C25  C23  C24  122.34  3.000
 PWW  C25  C23  C22  119.30  3.000
 PWW  C24  C23  C22  118.36  3.000
 PWW  O6   C24  O5   123.24  3.000
 PWW  O5   C24  C23  113.06  3.000
 PWW  O6   C24  C23  123.70  3.000
 PWW  H12  C25  C26  118.95  3.000
 PWW  H12  C25  C23  121.04  3.000
 PWW  C26  C25  C23  120.01  3.000
 PWW  H13  C26  C25  119.35  3.000
 PWW  H13  C26  C20  119.85  3.000
 PWW  C25  C26  C20  120.80  3.000
 PWW  H9   N7   N8   119.91  3.000
 PWW  H9   N7   C18  119.80  3.000
 PWW  N8   N7   C18  120.24  3.000
 PWW  N7   N8   C19  118.27  3.000
 PWW  H14  O5   C24  109.98  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  H14  O5   C24  C23   180.00   0.0  0
 PWW  CONST_16  N8   N7   C18  C17   180.00   0.0  0
 PWW  CONST_17  O4   C18  N7   N8      0.00   0.0  0
 PWW  CONST_18  H9   N7   C18  C17     0.00   0.0  0
 PWW  Var_01    N8   C19  C20  C21    -2.35  30.0  2
 PWW  Var_02    O6   C24  C23  C22    -0.04  30.0  3
 PWW  Var_03    C17  C16  C15  C14  -174.87  30.0  2
 PWW  Var_04    C18  C17  C16  C15   175.67  30.0  1
 PWW  Var_05    O4   C18  C17  C16   -34.54  30.0  2
 PWW  Var_06    O3   C14  C15  C16  -130.00  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-3  H14  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

