# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 20 15:19:13 2022
#   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  34  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_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   0.188  -23.1137   -2.9391   -5.5229
 PWT  C15  C  CH2    0  -0.548  -22.3516   -3.3292   -6.7506
 PWT  C16  C  CH2    0  -0.438  -21.6366   -4.6676   -6.5679
 PWT  C17  C  CH2    0  -0.573  -20.7718   -4.9998   -7.7777
 PWT  C18  C  C      0   0.539  -20.0411   -6.3171   -7.6149
 PWT  C19  C  CH2    0  -0.356  -20.5328   -9.4252   -8.8327
 PWT  C20  C  CR6    0   0.078  -19.8653  -10.7761   -8.8802
 PWT  C21  C  CR16   0  -0.301  -19.8165  -11.5228   -7.7037
 PWT  C22  C  CR16   0  -0.252  -19.2270  -12.7770   -7.6621
 PWT  O3   O  O      0  -0.373  -24.2613   -2.5707   -5.5015
 PWT  O4   O  O      0  -0.481  -19.4334   -6.5986   -6.5948
 PWT  O5   O  OC    -1  -0.575  -19.4989  -11.2625  -12.4001
 PWT  O6   O  O      0  -0.584  -19.0318   -9.3518  -11.3547
 PWT  C23  C  CR16   0  -0.257  -18.6859  -13.3122   -8.8221
 PWT  C24  C  CR16   0  -0.279  -18.7482  -12.5885  -10.0030
 PWT  C25  C  CR6    0  -0.090  -19.3123  -11.3132  -10.0515
 PWT  C26  C  C      0   0.374  -19.2886  -10.5761  -11.3868
 PWT  N7   N  NH1    0  -0.512  -20.1171   -7.1175   -8.6954
 PWT  N8   N  NH1    0  -0.464  -19.5285   -8.3690   -8.7253
 PWT  H1   H  H      0   0.180  -22.5265   -3.0048   -4.5872
 PWT  H2   H  HCH2   0   0.266  -21.6011   -2.5467   -6.9180
 PWT  H3   H  HCH2   0   0.253  -23.0142   -3.3422   -7.6175
 PWT  H4   H  HCH2   0   0.245  -22.3748   -5.4589   -6.4132
 PWT  H5   H  HCH2   0   0.241  -21.0169   -4.6333   -5.6696
 PWT  H6   H  HCH2   0   0.267  -20.0187   -4.2170   -7.9117
 PWT  H7   H  HCH2   0   0.251  -21.3824   -4.9969   -8.6837
 PWT  H8   H  HCH2   0   0.242  -21.1727   -9.3766   -7.9497
 PWT  H9   H  HCH2   0   0.215  -21.1844   -9.2878   -9.7056
 PWT  H10  H  HCR6   0   0.243  -20.2574  -11.1125   -6.8023
 PWT  H11  H  HCR6   0   0.248  -19.1967  -13.3329   -6.7336
 PWT  H13  H  HCR6   0   0.247  -18.2259  -14.2923   -8.8100
 PWT  H14  H  HCR6   0   0.244  -18.3393  -13.0173  -10.9089
 PWT  H15  H  HNH1   0   0.392  -20.6933   -6.8346   -9.4786
 PWT  H16  H  HNH1   0   0.371  -18.9692   -8.4347   -9.5730

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  deloc     1.251  0.020  1.251
 PWT  O5   C26  deloc     1.242  0.020  1.242
 PWT  C26  C25  single    1.525  0.020  1.525
 PWT  O4   C18  double    1.220  0.020  1.220
 PWT  C24  C25  aromatic  1.395  0.020  1.395
 PWT  C24  C23  aromatic  1.386  0.020  1.386
 PWT  C25  C20  aromatic  1.402  0.020  1.402
 PWT  C18  N7   single    1.347  0.020  1.347
 PWT  C18  C17  single    1.515  0.020  1.515
 PWT  N8   N7   single    1.383  0.020  1.383
 PWT  N8   C19  single    1.461  0.020  1.461
 PWT  C23  C22  aromatic  1.387  0.020  1.387
 PWT  C20  C19  single    1.508  0.020  1.508
 PWT  C20  C21  aromatic  1.394  0.020  1.394
 PWT  C17  C16  single    1.524  0.020  1.524
 PWT  C22  C21  aromatic  1.386  0.020  1.386
 PWT  C16  C15  single    1.528  0.020  1.528
 PWT  C15  C14  single    1.497  0.020  1.497
 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  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   120.55  3.000
 PWT  H1   C14  C15  114.07  3.000
 PWT  O3   C14  C15  125.37  3.000
 PWT  H3   C15  H2   107.62  3.000
 PWT  H3   C15  C16  111.63  3.000
 PWT  H2   C15  C16  108.83  3.000
 PWT  H3   C15  C14  110.21  3.000
 PWT  H2   C15  C14  106.71  3.000
 PWT  C16  C15  C14  111.62  3.000
 PWT  H5   C16  H4   106.83  3.000
 PWT  H5   C16  C17  109.75  3.000
 PWT  H4   C16  C17  109.74  3.000
 PWT  H5   C16  C15  109.66  3.000
 PWT  H4   C16  C15  109.57  3.000
 PWT  C17  C16  C15  111.20  3.000
 PWT  H7   C17  H6   106.33  3.000
 PWT  H7   C17  C18  111.16  3.000
 PWT  H6   C17  C18  107.65  3.000
 PWT  H7   C17  C16  109.91  3.000
 PWT  H6   C17  C16  109.37  3.000
 PWT  C18  C17  C16  112.21  3.000
 PWT  N7   C18  O4   124.17  3.000
 PWT  N7   C18  C17  113.78  3.000
 PWT  O4   C18  C17  122.04  3.000
 PWT  H9   C19  H8   106.84  3.000
 PWT  H9   C19  N8   112.07  3.000
 PWT  H8   C19  N8   108.13  3.000
 PWT  H9   C19  C20  110.48  3.000
 PWT  H8   C19  C20  108.96  3.000
 PWT  N8   C19  C20  110.22  3.000
 PWT  C25  C20  C21  119.07  3.000
 PWT  C21  C20  C19  117.95  3.000
 PWT  C25  C20  C19  122.97  3.000
 PWT  H10  C21  C22  119.36  3.000
 PWT  H10  C21  C20  118.99  3.000
 PWT  C22  C21  C20  121.64  3.000
 PWT  H11  C22  C23  120.54  3.000
 PWT  H11  C22  C21  120.14  3.000
 PWT  C23  C22  C21  119.32  3.000
 PWT  H13  C23  C24  120.08  3.000
 PWT  H13  C23  C22  120.36  3.000
 PWT  C24  C23  C22  119.56  3.000
 PWT  H14  C24  C25  119.06  3.000
 PWT  H14  C24  C23  119.28  3.000
 PWT  C25  C24  C23  121.66  3.000
 PWT  C26  C25  C24  117.76  3.000
 PWT  C24  C25  C20  118.72  3.000
 PWT  C26  C25  C20  123.52  3.000
 PWT  C25  C26  O6   116.97  3.000
 PWT  C25  C26  O5   116.39  3.000
 PWT  O6   C26  O5   126.62  3.000
 PWT  H15  N7   N8   118.56  3.000
 PWT  H15  N7   C18  119.12  3.000
 PWT  N8   N7   C18  122.07  3.000
 PWT  H16  N8   N7   108.07  3.000
 PWT  H16  N8   C19  105.65  3.000
 PWT  N7   N8   C19  111.29  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  N8   N7   C18  C17   180.00   0.0  0
 PWT  CONST_16  N8   N7   C18  O4      0.00   0.0  0
 PWT  CONST_17  H15  N7   C18  C17     0.00   0.0  0
 PWT  Var_01    O6   C26  C25  C20    40.42  30.0  2
 PWT  Var_02    N8   C19  C20  C21    99.65  30.0  2
 PWT  Var_03    N7   N8   C19  C20   179.31  30.0  1
 PWT  Var_04    C17  C16  C15  C14  -175.29  30.0  1
 PWT  Var_05    C18  C17  C16  C15   179.44  30.0  1
 PWT  Var_06    O4   C18  C17  C16   -47.39  30.0  2
 PWT  Var_07    O3   C14  C15  C16  -131.03  30.0  3
 PWT  Var_08    C19  N8   N7   C18   115.06  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-4  C14  0.020
 PWT  plan-4  C15  0.020
 PWT  plan-4  O3   0.020
 PWT  plan-4  H1   0.020

