# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 04:40:31 2020
#   Inital geometry file: a 52 line input string
#   Ligand name: (4-nitrophenyl)hydrazine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NNc1ccc(cc1)[N+]([O-])=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
 PND  PND  '(4-nitrophenyl)hydrazine '  ligand  18  11  .  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_PND
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
 PND  N1    N  NH2    0  -0.628   3.8664   0.7150  -0.1948
 PND  C1    C  CR6    0   0.433   1.6876  -0.2360  -0.1086
 PND  N2    N  NH1    0  -0.566   3.0228  -0.3771  -0.1757
 PND  C2    C  CR16   0  -0.353   0.8735  -1.3902  -0.0844
 PND  C3    C  CR16   0  -0.259  -0.4920  -1.2881  -0.0146
 PND  C4    C  CR6    0   0.207  -1.0953  -0.0290   0.0323
 PND  N4    N  N      1   0.320  -2.5169   0.0792   0.1056
 PND  O3    O  O     -1  -0.413  -3.1776  -0.9411   0.1316
 PND  O4    O  O      0  -0.413  -3.0160   1.1873   0.1398
 PND  C5    C  CR16   0  -0.257  -0.3076   1.1222   0.0077
 PND  C6    C  CR16   0  -0.341   1.0615   1.0261  -0.0613
 PND  HN11  H  HNH2   0   0.375   4.4947   0.6712   0.5973
 PND  HN12  H  HNH2   0   0.375   4.4261   0.6955  -1.0376
 PND  HN2   H  HNH1   0   0.397   3.4140  -1.3072  -0.2084
 PND  H2    H  HCR6   0   0.273   1.3333  -2.3701  -0.1214
 PND  H3    H  HCR6   0   0.289  -1.0883  -2.1891   0.0034
 PND  H5    H  HCR6   0   0.287  -0.7617   2.1024   0.0430
 PND  H6    H  HCR6   0   0.274   1.6655   1.9209  -0.0808

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
 PND  N1  N2    single    1.380  0.020  1.380
 PND  N1  HN11  single    0.890  0.020  1.040
 PND  N1  HN12  single    0.890  0.020  1.040
 PND  C1  N2    single    1.344  0.020  1.344
 PND  C1  C2    aromatic  1.413  0.020  1.413
 PND  C1  C6    aromatic  1.410  0.020  1.410
 PND  N2  HN2   single    0.860  0.020  1.020
 PND  C2  C3    aromatic  1.371  0.020  1.371
 PND  C2  H2    single    0.930  0.020  1.080
 PND  C3  C4    aromatic  1.397  0.020  1.397
 PND  C3  H3    single    0.930  0.020  1.080
 PND  C4  N4    single    1.428  0.020  1.428
 PND  C4  C5    aromatic  1.395  0.020  1.395
 PND  N4  O3    single    1.216  0.020  1.216
 PND  N4  O4    double    1.216  0.020  1.216
 PND  C5  C6    aromatic  1.374  0.020  1.374
 PND  C5  H5    single    0.930  0.020  1.080
 PND  C6  H6    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
 PND  HN12  N1  HN11  107.93  3.000
 PND  HN12  N1  N2    109.53  3.000
 PND  HN11  N1  N2    109.54  3.000
 PND  C6    C1  C2    118.36  3.000
 PND  C6    C1  N2    122.47  3.000
 PND  C2    C1  N2    119.18  3.000
 PND  HN2   N2  C1    118.90  3.000
 PND  HN2   N2  N1    119.45  3.000
 PND  C1    N2  N1    121.65  3.000
 PND  H2    C2  C3    119.47  3.000
 PND  H2    C2  C1    119.60  3.000
 PND  C3    C2  C1    120.93  3.000
 PND  H3    C3  C4    120.84  3.000
 PND  H3    C3  C2    119.23  3.000
 PND  C4    C3  C2    119.93  3.000
 PND  C5    C4  N4    120.04  3.000
 PND  C5    C4  C3    119.95  3.000
 PND  N4    C4  C3    120.00  3.000
 PND  O4    N4  O3    122.76  3.000
 PND  O4    N4  C4    118.64  3.000
 PND  O3    N4  C4    118.60  3.000
 PND  H5    C5  C6    118.92  3.000
 PND  H5    C5  C4    120.70  3.000
 PND  C6    C5  C4    120.38  3.000
 PND  H6    C6  C5    120.02  3.000
 PND  H6    C6  C1    119.53  3.000
 PND  C5    C6  C1    120.45  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
 PND  CONST_01  C4   C3  C2  C1    0.00  0.0  0
 PND  CONST_02  C4   C5  C6  C1    0.00  0.0  0
 PND  CONST_03  C5   C6  C1  C2    0.00  0.0  0
 PND  CONST_04  C5   C4  C3  C2    0.00  0.0  0
 PND  CONST_05  C6   C1  C2  C3    0.00  0.0  0
 PND  CONST_06  C6   C5  C4  C3    0.00  0.0  0
 PND  CONST_07  C3   C2  C1  N2  180.00  0.0  0
 PND  CONST_08  C5   C6  C1  N2  180.00  0.0  0
 PND  CONST_09  N4   C4  C3  C2  180.00  0.0  0
 PND  CONST_10  C6   C5  C4  N4  180.00  0.0  0
 PND  CONST_11  H3   C3  C2  C1  180.00  0.0  0
 PND  CONST_12  H5   C5  C6  C1  180.00  0.0  0
 PND  CONST_13  H6   C6  C1  C2  180.00  0.0  0
 PND  CONST_14  H2   C2  C3  C4  180.00  0.0  0
 PND  CONST_15  C2   C1  N2  N1  180.00  0.0  0
 PND  CONST_16  C6   C1  N2  N1    0.00  0.0  0
 PND  CONST_17  O3   N4  C4  C3    0.00  0.0  0
 PND  CONST_18  O4   N4  C4  C3  180.00  0.0  0
 PND  CONST_19  C5   C4  N4  O3  180.00  0.0  0
 PND  CONST_20  C5   C4  N4  O4    0.00  0.0  0
 PND  CONST_21  HN2  N2  C1  C2    0.00  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
 PND  plan-1  C1   0.020
 PND  plan-1  N2   0.020
 PND  plan-1  C2   0.020
 PND  plan-1  C3   0.020
 PND  plan-1  C4   0.020
 PND  plan-1  N4   0.020
 PND  plan-1  C5   0.020
 PND  plan-1  C6   0.020
 PND  plan-1  H2   0.020
 PND  plan-1  H3   0.020
 PND  plan-1  H5   0.020
 PND  plan-1  H6   0.020
 PND  plan-2  N1   0.020
 PND  plan-2  C1   0.020
 PND  plan-2  N2   0.020
 PND  plan-2  HN2  0.020
 PND  plan-3  C4   0.020
 PND  plan-3  N4   0.020
 PND  plan-3  O3   0.020
 PND  plan-3  O4   0.020

