# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 06:47:00 2021
#   Inital geometry file: a 92 line input string
#   Ligand name: 2-[[2-(5-oxidanylidenepentanoyl)hydrazinyl]methyl]benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccccc1CNNC(=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
 PWT  PWT  '2-[[2-(5-oxidanylidenepentanoyl)hydrazinyl]methyl]benzoic acid'  ligand  35  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_PWT
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
 PWT  C14  C  C1    0   0.191  -23.5175   -3.2532   -5.6101
 PWT  C15  C  CH2   0  -0.549  -22.4724   -3.4179   -6.6679
 PWT  C16  C  CH2   0  -0.440  -21.7884   -4.7815   -6.5710
 PWT  C17  C  CH2   0  -0.572  -20.6749   -4.9139   -7.6043
 PWT  C18  C  C     0   0.544  -19.9802   -6.2558   -7.5163
 PWT  C19  C  CH2   0  -0.364  -20.3443   -9.2065   -8.9679
 PWT  C20  C  CR6   0   0.119  -19.6990  -10.5682   -8.9098
 PWT  C21  C  CR16  0  -0.292  -19.6476  -11.2030   -7.6722
 PWT  C22  C  CR16  0  -0.231  -19.0893  -12.4626   -7.5234
 PWT  O3   O  O     0  -0.381  -24.6525   -2.8928   -5.8020
 PWT  O4   O  O     0  -0.481  -19.5334   -6.6877   -6.4675
 PWT  O5   O  OH1   0  -0.586  -19.1644  -11.4773  -12.3505
 PWT  O6   O  O     0  -0.439  -19.0476   -9.4044  -11.5499
 PWT  C23  C  CR16  0  -0.254  -18.5741  -13.1233   -8.6290
 PWT  C24  C  CR16  0  -0.246  -18.6213  -12.5150   -9.8712
 PWT  C25  C  CR6   0  -0.091  -19.1661  -11.2376  -10.0214
 PWT  C26  C  C     0   0.498  -19.1258  -10.5961  -11.3620
 PWT  N7   N  NH1   0  -0.512  -19.8968   -6.9098   -8.6934
 PWT  N8   N  NH1   0  -0.447  -19.3361   -8.1686   -8.7723
 PWT  H1   H  H     0   0.183  -23.1682   -3.4879   -4.5873
 PWT  H2   H  HCH2  0   0.268  -21.7253   -2.6318   -6.5019
 PWT  H3   H  HCH2  0   0.254  -22.9083   -3.2565   -7.6554
 PWT  H4   H  HCH2  0   0.248  -22.5264   -5.5736   -6.7221
 PWT  H5   H  HCH2  0   0.243  -21.3782   -4.9184   -5.5682
 PWT  H6   H  HCH2  0   0.270  -19.9216   -4.1397   -7.4312
 PWT  H7   H  HCH2  0   0.252  -21.0737   -4.7386   -8.6059
 PWT  H8   H  HCH2  0   0.259  -21.0523   -9.1308   -8.1418
 PWT  H9   H  HCH2  0   0.233  -20.9185   -9.0782   -9.8919
 PWT  H10  H  HCR6  0   0.260  -20.0641  -10.6984   -6.8090
 PWT  H11  H  HCR6  0   0.267  -19.0612  -12.9285   -6.5471
 PWT  H12  H  HOH1  0   0.489  -19.0856  -11.0224  -13.2028
 PWT  H13  H  HCR6  0   0.267  -18.1373  -14.1074   -8.5255
 PWT  H14  H  HCR6  0   0.271  -18.2114  -13.0346  -10.7262
 PWT  H15  H  HNH1  0   0.396  -20.3825   -6.5383   -9.4996
 PWT  H16  H  HNH1  0   0.371  -18.6888   -8.1794   -9.5502

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
 PWT  O6   C26  double    1.209  0.020  1.209
 PWT  O5   C26  single    1.325  0.020  1.325
 PWT  C26  C25  single    1.487  0.020  1.487
 PWT  O4   C18  double    1.219  0.020  1.219
 PWT  C24  C25  aromatic  1.397  0.020  1.397
 PWT  C24  C23  aromatic  1.384  0.020  1.384
 PWT  C25  C20  aromatic  1.403  0.020  1.403
 PWT  C18  N7   single    1.349  0.020  1.349
 PWT  C18  C17  single    1.514  0.020  1.514
 PWT  N8   N7   single    1.380  0.020  1.380
 PWT  N8   C19  single    1.460  0.020  1.460
 PWT  C23  C22  aromatic  1.387  0.020  1.387
 PWT  C20  C19  single    1.508  0.020  1.508
 PWT  C20  C21  aromatic  1.392  0.020  1.392
 PWT  C17  C16  single    1.525  0.020  1.525
 PWT  C22  C21  aromatic  1.386  0.020  1.386
 PWT  C16  C15  single    1.529  0.020  1.529
 PWT  C15  C14  single    1.496  0.020  1.496
 PWT  C14  O3   double    1.206  0.020  1.206
 PWT  C14  H1   single    0.930  0.020  1.080
 PWT  C15  H2   single    0.970  0.020  1.090
 PWT  C15  H3   single    0.970  0.020  1.090
 PWT  C16  H4   single    0.970  0.020  1.090
 PWT  C16  H5   single    0.970  0.020  1.090
 PWT  C17  H6   single    0.970  0.020  1.090
 PWT  C17  H7   single    0.970  0.020  1.090
 PWT  C19  H8   single    0.970  0.020  1.090
 PWT  C19  H9   single    0.970  0.020  1.090
 PWT  C21  H10  single    0.930  0.020  1.080
 PWT  C22  H11  single    0.930  0.020  1.080
 PWT  O5   H12  single    0.850  0.020  0.980
 PWT  C23  H13  single    0.930  0.020  1.080
 PWT  C24  H14  single    0.930  0.020  1.080
 PWT  N7   H15  single    0.860  0.020  1.020
 PWT  N8   H16  single    0.890  0.020  1.040

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
 PWT  H1   C14  O3   120.51  3.000
 PWT  H1   C14  C15  114.19  3.000
 PWT  O3   C14  C15  125.30  3.000
 PWT  H3   C15  H2   107.63  3.000
 PWT  H3   C15  C16  111.58  3.000
 PWT  H2   C15  C16  108.96  3.000
 PWT  H3   C15  C14  110.15  3.000
 PWT  H2   C15  C14  106.85  3.000
 PWT  C16  C15  C14  111.47  3.000
 PWT  H5   C16  H4   106.83  3.000
 PWT  H5   C16  C17  109.70  3.000
 PWT  H4   C16  C17  109.66  3.000
 PWT  H5   C16  C15  109.76  3.000
 PWT  H4   C16  C15  109.61  3.000
 PWT  C17  C16  C15  111.18  3.000
 PWT  H7   C17  H6   106.43  3.000
 PWT  H7   C17  C18  111.30  3.000
 PWT  H6   C17  C18  107.59  3.000
 PWT  H7   C17  C16  109.93  3.000
 PWT  H6   C17  C16  109.52  3.000
 PWT  C18  C17  C16  111.89  3.000
 PWT  N7   C18  O4   123.80  3.000
 PWT  N7   C18  C17  114.04  3.000
 PWT  O4   C18  C17  122.16  3.000
 PWT  H9   C19  H8   106.89  3.000
 PWT  H9   C19  N8   113.05  3.000
 PWT  H8   C19  N8   107.30  3.000
 PWT  H9   C19  C20  111.26  3.000
 PWT  H8   C19  C20  108.14  3.000
 PWT  N8   C19  C20  109.95  3.000
 PWT  C25  C20  C21  118.22  3.000
 PWT  C21  C20  C19  117.51  3.000
 PWT  C25  C20  C19  124.26  3.000
 PWT  H10  C21  C22  119.52  3.000
 PWT  H10  C21  C20  118.81  3.000
 PWT  C22  C21  C20  121.66  3.000
 PWT  H11  C22  C23  120.29  3.000
 PWT  H11  C22  C21  119.92  3.000
 PWT  C23  C22  C21  119.80  3.000
 PWT  H12  O5   C26  109.97  3.000
 PWT  H13  C23  C24  119.97  3.000
 PWT  H13  C23  C22  120.47  3.000
 PWT  C24  C23  C22  119.56  3.000
 PWT  H14  C24  C25  120.16  3.000
 PWT  H14  C24  C23  119.05  3.000
 PWT  C25  C24  C23  120.78  3.000
 PWT  C26  C25  C24  118.75  3.000
 PWT  C24  C25  C20  119.96  3.000
 PWT  C26  C25  C20  121.26  3.000
 PWT  C25  C26  O6   124.55  3.000
 PWT  C25  C26  O5   112.64  3.000
 PWT  O6   C26  O5   122.80  3.000
 PWT  H15  N7   N8   118.97  3.000
 PWT  H15  N7   C18  119.17  3.000
 PWT  N8   N7   C18  121.14  3.000
 PWT  H16  N8   N7   108.27  3.000
 PWT  H16  N8   C19  109.33  3.000
 PWT  N7   N8   C19  112.05  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
 PWT  CONST_01  C23  C24  C25  C20     0.00   0.0  0
 PWT  CONST_02  C23  C22  C21  C20     0.00   0.0  0
 PWT  CONST_03  C24  C25  C20  C21     0.00   0.0  0
 PWT  CONST_04  C24  C23  C22  C21     0.00   0.0  0
 PWT  CONST_05  C25  C24  C23  C22     0.00   0.0  0
 PWT  CONST_06  C25  C20  C21  C22     0.00   0.0  0
 PWT  CONST_07  C24  C25  C20  C19   180.00   0.0  0
 PWT  CONST_08  C22  C21  C20  C19   180.00   0.0  0
 PWT  CONST_09  C26  C25  C20  C21   180.00   0.0  0
 PWT  CONST_10  C26  C25  C24  C23   180.00   0.0  0
 PWT  CONST_11  H14  C24  C25  C20   180.00   0.0  0
 PWT  CONST_12  H11  C22  C21  C20   180.00   0.0  0
 PWT  CONST_13  H13  C23  C22  C21   180.00   0.0  0
 PWT  CONST_14  H10  C21  C22  C23   180.00   0.0  0
 PWT  CONST_15  H12  O5   C26  C25   180.00   0.0  0
 PWT  CONST_16  N8   N7   C18  C17   180.00   0.0  0
 PWT  CONST_17  N8   N7   C18  O4      0.00   0.0  0
 PWT  CONST_18  H15  N7   C18  C17     0.00   0.0  0
 PWT  Var_01    O6   C26  C25  C20    28.78  30.0  2
 PWT  Var_02    N8   C19  C20  C21    91.51  30.0  2
 PWT  Var_03    N7   N8   C19  C20  -174.39  30.0  1
 PWT  Var_04    C17  C16  C15  C14  -177.00  30.0  1
 PWT  Var_05    C18  C17  C16  C15   179.62  30.0  1
 PWT  Var_06    O4   C18  C17  C16   -52.05  30.0  1
 PWT  Var_07    O3   C14  C15  C16  -129.80  30.0  3
 PWT  Var_08    C19  N8   N7   C18   106.45  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
 PWT  plan-1  C19  0.020
 PWT  plan-1  C20  0.020
 PWT  plan-1  C21  0.020
 PWT  plan-1  C22  0.020
 PWT  plan-1  C23  0.020
 PWT  plan-1  C24  0.020
 PWT  plan-1  C25  0.020
 PWT  plan-1  C26  0.020
 PWT  plan-1  H10  0.020
 PWT  plan-1  H11  0.020
 PWT  plan-1  H13  0.020
 PWT  plan-1  H14  0.020
 PWT  plan-2  C17  0.020
 PWT  plan-2  C18  0.020
 PWT  plan-2  O4   0.020
 PWT  plan-2  N7   0.020
 PWT  plan-2  N8   0.020
 PWT  plan-2  H15  0.020
 PWT  plan-3  O5   0.020
 PWT  plan-3  O6   0.020
 PWT  plan-3  C25  0.020
 PWT  plan-3  C26  0.020
 PWT  plan-3  H12  0.020
 PWT  plan-4  C14  0.020
 PWT  plan-4  C15  0.020
 PWT  plan-4  O3   0.020
 PWT  plan-4  H1   0.020

