# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 08:24:53 2020
#   Inital geometry file: a 52 line input string
#   Ligand name: benzohydrazide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NNC(=O)c1ccccc1
#
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
 WM4  WM4  'benzohydrazide           '  ligand  18  10  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_WM4
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
 WM4  CAE  C  CR16  0  -0.271  -1.1068   1.2004  -0.0008
 WM4  CAH  C  CR16  0  -0.243  -2.4707   0.9877  -0.1287
 WM4  CAI  C  CR16  0  -0.252  -2.9826  -0.3033  -0.0855
 WM4  CAJ  C  CR16  0  -0.241  -2.1239  -1.3804   0.0851
 WM4  CAG  C  CR16  0  -0.289  -0.7569  -1.1699   0.1995
 WM4  CAF  C  CR6   0  -0.045  -0.2368   0.1225   0.1491
 WM4  CAB  C  C     0   0.511   1.2255   0.4091   0.2936
 WM4  OAA  O  O     0  -0.475   1.6222   1.4452   0.8011
 WM4  NAC  N  NH1   0  -0.525   2.0335  -0.5532  -0.1891
 WM4  NAD  N  NH2   0  -0.637   3.4091  -0.4433  -0.0937
 WM4  H1   H  HCR6  0   0.260  -0.7150   2.2089  -0.0272
 WM4  H2   H  HCR6  0   0.263  -3.1363   1.8308  -0.2590
 WM4  H3   H  HCR6  0   0.264  -4.0482  -0.4679  -0.1778
 WM4  H4   H  HCR6  0   0.264  -2.5170  -2.3873   0.1358
 WM4  H5   H  HCR6  0   0.263  -0.1088  -2.0235   0.3542
 WM4  H6   H  HNH1  0   0.407   1.6410  -1.3193  -0.7163
 WM4  H7   H  HNH2  0   0.373   3.7721  -1.2831   0.3381
 WM4  H8   H  HNH2  0   0.371   3.8027  -0.3867  -1.0245

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
 WM4  CAH  CAE  aromatic  1.386  0.020  1.386
 WM4  CAH  CAI  aromatic  1.389  0.020  1.389
 WM4  CAE  CAF  aromatic  1.393  0.020  1.393
 WM4  CAI  CAJ  aromatic  1.388  0.020  1.388
 WM4  CAF  CAB  single    1.497  0.020  1.497
 WM4  CAF  CAG  aromatic  1.394  0.020  1.394
 WM4  OAA  CAB  double    1.220  0.020  1.220
 WM4  CAB  NAC  single    1.346  0.020  1.346
 WM4  CAJ  CAG  aromatic  1.388  0.020  1.388
 WM4  NAC  NAD  single    1.383  0.020  1.383
 WM4  CAE  H1   single    0.930  0.020  1.080
 WM4  CAH  H2   single    0.930  0.020  1.080
 WM4  CAI  H3   single    0.930  0.020  1.080
 WM4  CAJ  H4   single    0.930  0.020  1.080
 WM4  CAG  H5   single    0.930  0.020  1.080
 WM4  NAC  H6   single    0.860  0.020  1.020
 WM4  NAD  H7   single    0.890  0.020  1.040
 WM4  NAD  H8   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
 WM4  H1   CAE  CAF  119.83  3.000
 WM4  H1   CAE  CAH  119.80  3.000
 WM4  CAF  CAE  CAH  120.37  3.000
 WM4  H2   CAH  CAI  120.07  3.000
 WM4  H2   CAH  CAE  119.79  3.000
 WM4  CAI  CAH  CAE  120.15  3.000
 WM4  H3   CAI  CAJ  120.11  3.000
 WM4  H3   CAI  CAH  120.10  3.000
 WM4  CAJ  CAI  CAH  119.80  3.000
 WM4  H4   CAJ  CAG  119.67  3.000
 WM4  H4   CAJ  CAI  120.21  3.000
 WM4  CAG  CAJ  CAI  120.12  3.000
 WM4  H5   CAG  CAF  120.84  3.000
 WM4  H5   CAG  CAJ  118.80  3.000
 WM4  CAF  CAG  CAJ  120.34  3.000
 WM4  CAB  CAF  CAG  122.58  3.000
 WM4  CAG  CAF  CAE  119.22  3.000
 WM4  CAB  CAF  CAE  118.17  3.000
 WM4  NAC  CAB  OAA  124.13  3.000
 WM4  NAC  CAB  CAF  114.51  3.000
 WM4  OAA  CAB  CAF  121.36  3.000
 WM4  H6   NAC  NAD  118.88  3.000
 WM4  H6   NAC  CAB  119.77  3.000
 WM4  NAD  NAC  CAB  121.03  3.000
 WM4  H8   NAD  H7   107.43  3.000
 WM4  H8   NAD  NAC  109.13  3.000
 WM4  H7   NAD  NAC  108.69  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
 WM4  CONST_01  CAJ  CAI  CAH  CAE    0.00   0.0  0
 WM4  CONST_02  CAJ  CAG  CAF  CAE    0.00   0.0  0
 WM4  CONST_03  CAG  CAF  CAE  CAH    0.00   0.0  0
 WM4  CONST_04  CAG  CAJ  CAI  CAH    0.00   0.0  0
 WM4  CONST_05  CAF  CAE  CAH  CAI    0.00   0.0  0
 WM4  CONST_06  CAF  CAG  CAJ  CAI    0.00   0.0  0
 WM4  CONST_07  CAB  CAF  CAE  CAH  180.00   0.0  0
 WM4  CONST_08  CAB  CAF  CAG  CAJ  180.00   0.0  0
 WM4  CONST_09  H3   CAI  CAH  CAE  180.00   0.0  0
 WM4  CONST_10  H5   CAG  CAF  CAE  180.00   0.0  0
 WM4  CONST_11  H4   CAJ  CAI  CAH  180.00   0.0  0
 WM4  CONST_12  H1   CAE  CAH  CAI  180.00   0.0  0
 WM4  CONST_13  H2   CAH  CAI  CAJ  180.00   0.0  0
 WM4  CONST_14  NAD  NAC  CAB  CAF  180.00   0.0  0
 WM4  CONST_15  H6   NAC  CAB  CAF    0.00   0.0  0
 WM4  CONST_16  NAD  NAC  CAB  OAA    0.00   0.0  0
 WM4  Var_01    OAA  CAB  CAF  CAE   29.54  30.0  2
 WM4  Var_02    H7   NAD  NAC  CAB  127.19  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
 WM4  plan-1  CAE  0.020
 WM4  plan-1  CAH  0.020
 WM4  plan-1  CAI  0.020
 WM4  plan-1  CAJ  0.020
 WM4  plan-1  CAG  0.020
 WM4  plan-1  CAF  0.020
 WM4  plan-1  CAB  0.020
 WM4  plan-1  H1   0.020
 WM4  plan-1  H2   0.020
 WM4  plan-1  H3   0.020
 WM4  plan-1  H4   0.020
 WM4  plan-1  H5   0.020
 WM4  plan-2  CAF  0.020
 WM4  plan-2  CAB  0.020
 WM4  plan-2  OAA  0.020
 WM4  plan-2  NAC  0.020
 WM4  plan-2  NAD  0.020
 WM4  plan-2  H6   0.020

