# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 19:57:17 2020
#   Inital geometry file: a 45 line input string
#   Ligand name: phenylhydrazine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NNc1ccccc1
#
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
 PHZ  PHZ  'phenylhydrazine          '  ligand  16  8  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_PHZ
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
 PHZ  N1    N  NH2   0  -0.633  -2.7474   0.4742  -0.1692
 PHZ  N2    N  NH1   0  -0.590  -1.7798  -0.5087  -0.1625
 PHZ  CG    C  CR6   0   0.392  -0.4529  -0.2038  -0.0804
 PHZ  CD1   C  CR16  0  -0.350   0.0151   1.1171  -0.0282
 PHZ  CE1   C  CR16  0  -0.244   1.3761   1.3743   0.0491
 PHZ  CZ    C  CR16  0  -0.303   2.3079   0.3444   0.0774
 PHZ  CE2   C  CR16  0  -0.246   1.8452  -0.9666   0.0272
 PHZ  CD2   C  CR16  0  -0.360   0.4917  -1.2442  -0.0497
 PHZ  HN11  H  HNH2  0   0.364  -3.3069   0.4054  -1.0095
 PHZ  HN12  H  HNH2  0   0.363  -3.3644   0.3622   0.6249
 PHZ  HN2   H  HNH1  0   0.378  -2.0579  -1.4774  -0.1812
 PHZ  HD1   H  HCR6  0   0.249  -0.6924   1.9337  -0.0480
 PHZ  HE1   H  HCR6  0   0.244   1.7094   2.4045   0.0883
 PHZ  HZ    H  HCR6  0   0.240   3.3674   0.5548   0.1359
 PHZ  HE2   H  HCR6  0   0.247   2.5486  -1.7898   0.0482
 PHZ  HD2   H  HCR6  0   0.248   0.1551  -2.2744  -0.0874

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
 PHZ  N1   N2    single    1.379  0.020  1.379
 PHZ  N1   HN11  single    0.890  0.020  1.040
 PHZ  N1   HN12  single    0.890  0.020  1.040
 PHZ  N2   CG    single    1.364  0.020  1.364
 PHZ  N2   HN2   single    0.860  0.020  1.020
 PHZ  CG   CD1   aromatic  1.402  0.020  1.402
 PHZ  CG   CD2   aromatic  1.406  0.020  1.406
 PHZ  CD1  CE1   aromatic  1.387  0.020  1.387
 PHZ  CD1  HD1   single    0.930  0.020  1.080
 PHZ  CE1  CZ    aromatic  1.389  0.020  1.389
 PHZ  CE1  HE1   single    0.930  0.020  1.080
 PHZ  CZ   CE2   aromatic  1.391  0.020  1.391
 PHZ  CZ   HZ    single    0.930  0.020  1.080
 PHZ  CE2  CD2   aromatic  1.384  0.020  1.384
 PHZ  CE2  HE2   single    0.930  0.020  1.080
 PHZ  CD2  HD2   single    0.930  0.020  1.080

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
 PHZ  HN12  N1   HN11  107.89  3.000
 PHZ  HN12  N1   N2    110.18  3.000
 PHZ  HN11  N1   N2    110.09  3.000
 PHZ  HN2   N2   CG    118.97  3.000
 PHZ  HN2   N2   N1    119.42  3.000
 PHZ  CG    N2   N1    121.57  3.000
 PHZ  CD2   CG   CD1   118.17  3.000
 PHZ  CD2   CG   N2    119.31  3.000
 PHZ  CD1   CG   N2    122.51  3.000
 PHZ  HD1   CD1  CE1   120.21  3.000
 PHZ  HD1   CD1  CG    119.51  3.000
 PHZ  CE1   CD1  CG    120.28  3.000
 PHZ  HE1   CE1  CZ    119.85  3.000
 PHZ  HE1   CE1  CD1   118.70  3.000
 PHZ  CZ    CE1  CD1   121.45  3.000
 PHZ  HZ    CZ   CE2   120.73  3.000
 PHZ  HZ    CZ   CE1   120.92  3.000
 PHZ  CE2   CZ   CE1   118.35  3.000
 PHZ  HE2   CE2  CD2   118.94  3.000
 PHZ  HE2   CE2  CZ    119.97  3.000
 PHZ  CD2   CE2  CZ    121.09  3.000
 PHZ  HD2   CD2  CE2   119.74  3.000
 PHZ  HD2   CD2  CG    119.60  3.000
 PHZ  CE2   CD2  CG    120.67  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
 PHZ  CONST_01  CZ   CE1  CD1  CG     0.00  0.0  0
 PHZ  CONST_02  CZ   CE2  CD2  CG     0.00  0.0  0
 PHZ  CONST_03  CE2  CD2  CG   CD1    0.00  0.0  0
 PHZ  CONST_04  CE2  CZ   CE1  CD1    0.00  0.0  0
 PHZ  CONST_05  CD2  CG   CD1  CE1    0.00  0.0  0
 PHZ  CONST_06  CD2  CE2  CZ   CE1    0.00  0.0  0
 PHZ  CONST_07  CE1  CD1  CG   N2   180.00  0.0  0
 PHZ  CONST_08  CE2  CD2  CG   N2   180.00  0.0  0
 PHZ  CONST_09  HE1  CE1  CD1  CG   180.00  0.0  0
 PHZ  CONST_10  HE2  CE2  CD2  CG   180.00  0.0  0
 PHZ  CONST_11  HD2  CD2  CG   CD1  180.00  0.0  0
 PHZ  CONST_12  HZ   CZ   CE1  CD1  180.00  0.0  0
 PHZ  CONST_13  HD1  CD1  CE1  CZ   180.00  0.0  0
 PHZ  CONST_14  CD1  CG   N2   N1     0.00  0.0  0
 PHZ  CONST_15  CD2  CG   N2   N1   180.00  0.0  0
 PHZ  CONST_16  HN2  N2   CG   CD1  180.00  0.0  0

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
 PHZ  plan-1  N2   0.020
 PHZ  plan-1  CG   0.020
 PHZ  plan-1  CD1  0.020
 PHZ  plan-1  CE1  0.020
 PHZ  plan-1  CZ   0.020
 PHZ  plan-1  CE2  0.020
 PHZ  plan-1  CD2  0.020
 PHZ  plan-1  HD1  0.020
 PHZ  plan-1  HE1  0.020
 PHZ  plan-1  HZ   0.020
 PHZ  plan-1  HE2  0.020
 PHZ  plan-1  HD2  0.020
 PHZ  plan-2  N1   0.020
 PHZ  plan-2  N2   0.020
 PHZ  plan-2  CG   0.020
 PHZ  plan-2  HN2  0.020

