# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 21:50:09 2020
#   Inital geometry file: a 44 line input string
#   Ligand name: nitrobenzene
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [O-][N+](=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
 NBZ  NBZ  'nitrobenzene             '  ligand  14  9  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_NBZ
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
 NBZ  C1  C  CR16   0  -0.265  -0.4859   1.2222  -0.0059
 NBZ  C2  C  CR16   0  -0.250  -1.8711   1.2158  -0.0102
 NBZ  C3  C  CR16   0  -0.228  -2.5657   0.0130  -0.0137
 NBZ  C4  C  CR16   0  -0.250  -1.8763  -1.1928  -0.0119
 NBZ  C5  C  CR16   0  -0.265  -0.4913  -1.2054  -0.0055
 NBZ  C6  C  CR6    0   0.251   0.1847   0.0069  -0.0031
 NBZ  N1  N  N      1   0.331   1.6408   0.0038   0.0029
 NBZ  O1  O  O     -1  -0.379   2.2070  -1.0632   0.0401
 NBZ  O2  O  O      0  -0.379   2.2120   1.0681  -0.0298
 NBZ  H1  H  HCR6   0   0.298   0.0526   2.1586  -0.0034
 NBZ  H2  H  HCR6   0   0.279  -2.4078   2.1544  -0.0106
 NBZ  H3  H  HCR6   0   0.279  -3.6473   0.0154  -0.0172
 NBZ  H4  H  HCR6   0   0.279  -2.4175  -2.1289  -0.0153
 NBZ  H5  H  HCR6   0   0.298   0.0429  -2.1443  -0.0039

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
 NBZ  C1  C2  aromatic  1.385  0.020  1.385
 NBZ  C1  C6  aromatic  1.388  0.020  1.388
 NBZ  C1  H1  single    0.930  0.020  1.080
 NBZ  C2  C3  aromatic  1.389  0.020  1.389
 NBZ  C2  H2  single    0.930  0.020  1.080
 NBZ  C3  C4  aromatic  1.389  0.020  1.389
 NBZ  C3  H3  single    0.930  0.020  1.080
 NBZ  C4  C5  aromatic  1.385  0.020  1.385
 NBZ  C4  H4  single    0.930  0.020  1.080
 NBZ  C5  C6  aromatic  1.388  0.020  1.388
 NBZ  C5  H5  single    0.930  0.020  1.080
 NBZ  C6  N1  single    1.456  0.020  1.456
 NBZ  N1  O1  single    1.208  0.020  1.208
 NBZ  N1  O2  double    1.208  0.020  1.208

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
 NBZ  H1  C1  C6  121.20  3.000
 NBZ  H1  C1  C2  120.17  3.000
 NBZ  C6  C1  C2  118.63  3.000
 NBZ  H2  C2  C3  120.23  3.000
 NBZ  H2  C2  C1  119.50  3.000
 NBZ  C3  C2  C1  120.27  3.000
 NBZ  H3  C3  C4  119.88  3.000
 NBZ  H3  C3  C2  119.88  3.000
 NBZ  C4  C3  C2  120.24  3.000
 NBZ  H4  C4  C5  119.51  3.000
 NBZ  H4  C4  C3  120.21  3.000
 NBZ  C5  C4  C3  120.28  3.000
 NBZ  H5  C5  C6  121.22  3.000
 NBZ  H5  C5  C4  120.16  3.000
 NBZ  C6  C5  C4  118.62  3.000
 NBZ  N1  C6  C5  119.02  3.000
 NBZ  N1  C6  C1  119.02  3.000
 NBZ  C5  C6  C1  121.97  3.000
 NBZ  O2  N1  O1  123.85  3.000
 NBZ  O2  N1  C6  118.08  3.000
 NBZ  O1  N1  C6  118.07  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
 NBZ  CONST_01  C4  C3  C2  C1    0.00  0.0  0
 NBZ  CONST_02  C4  C5  C6  C1    0.00  0.0  0
 NBZ  CONST_03  C5  C6  C1  C2    0.00  0.0  0
 NBZ  CONST_04  C5  C4  C3  C2    0.00  0.0  0
 NBZ  CONST_05  C6  C1  C2  C3    0.00  0.0  0
 NBZ  CONST_06  C6  C5  C4  C3    0.00  0.0  0
 NBZ  CONST_07  N1  C6  C1  C2  180.00  0.0  0
 NBZ  CONST_08  N1  C6  C5  C4  180.00  0.0  0
 NBZ  CONST_09  H3  C3  C2  C1  180.00  0.0  0
 NBZ  CONST_10  H5  C5  C6  C1  180.00  0.0  0
 NBZ  CONST_11  H4  C4  C3  C2  180.00  0.0  0
 NBZ  CONST_12  H1  C1  C2  C3  180.00  0.0  0
 NBZ  CONST_13  H2  C2  C3  C4  180.00  0.0  0
 NBZ  CONST_14  O1  N1  C6  C1  180.00  0.0  0
 NBZ  CONST_15  O2  N1  C6  C1    0.00  0.0  0
 NBZ  CONST_16  O1  N1  C6  C5    0.00  0.0  0
 NBZ  CONST_17  O2  N1  C6  C5  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
 NBZ  plan-1  C1  0.020
 NBZ  plan-1  C2  0.020
 NBZ  plan-1  C3  0.020
 NBZ  plan-1  C4  0.020
 NBZ  plan-1  C5  0.020
 NBZ  plan-1  C6  0.020
 NBZ  plan-1  N1  0.020
 NBZ  plan-1  H1  0.020
 NBZ  plan-1  H2  0.020
 NBZ  plan-1  H3  0.020
 NBZ  plan-1  H4  0.020
 NBZ  plan-1  H5  0.020
 NBZ  plan-2  C6  0.020
 NBZ  plan-2  N1  0.020
 NBZ  plan-2  O1  0.020
 NBZ  plan-2  O2  0.020

