# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 23:07:20 2022
#   Inital geometry file: a 48 line input string
#   Ligand name: 4-nitroaniline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ccc(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
 NIT  NIT  '4-nitroaniline           '  ligand  16  10  .  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_NIT
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
 NIT  N1    N  NH2    0  -0.794   3.5091  -0.0283   0.0801
 NIT  C1    C  CR6    0   0.353   2.1627  -0.0165   0.0450
 NIT  C2    C  CR16   0  -0.341   1.4465   1.1972   0.0393
 NIT  C3    C  CR16   0  -0.243   0.0724   1.2061   0.0230
 NIT  C4    C  CR6    0   0.129  -0.6301   0.0012   0.0196
 NIT  N4    N  N      1   0.322  -2.0616   0.0102  -0.0026
 NIT  ON1   O  O     -1  -0.465  -2.6366   1.0796  -0.0443
 NIT  ON2   O  O      0  -0.406  -2.6490  -1.0538   0.0044
 NIT  C5    C  CR16   0  -0.247   0.0579  -1.2130   0.0349
 NIT  C6    C  CR16   0  -0.295   1.4308  -1.2226   0.0454
 NIT  HN11  H  HNH2   0   0.422   4.0254   0.8002  -0.1609
 NIT  HN12  H  HNH2   0   0.413   4.0025  -0.8973  -0.0290
 NIT  H2    H  HCR6   0   0.287   1.9891   2.1339   0.0547
 NIT  H3    H  HCR6   0   0.286  -0.4463   2.1543   0.0187
 NIT  H5    H  HCR6   0   0.293  -0.4762  -2.1523   0.0302
 NIT  H6    H  HCR6   0   0.288   1.9595  -2.1674   0.0475

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
 NIT  N1  C1    single    1.347  0.020  1.347
 NIT  N1  HN11  single    0.890  0.020  1.040
 NIT  N1  HN12  single    0.890  0.020  1.040
 NIT  C1  C2    aromatic  1.409  0.020  1.409
 NIT  C1  C6    aromatic  1.411  0.020  1.411
 NIT  C2  C3    aromatic  1.374  0.020  1.374
 NIT  C2  H2    single    0.930  0.020  1.080
 NIT  C3  C4    aromatic  1.395  0.020  1.395
 NIT  C3  H3    single    0.930  0.020  1.080
 NIT  C4  N4    single    1.432  0.020  1.432
 NIT  C4  C5    aromatic  1.396  0.020  1.396
 NIT  N4  ON1   single    1.215  0.020  1.215
 NIT  N4  ON2   double    1.215  0.020  1.215
 NIT  C5  C6    aromatic  1.373  0.020  1.373
 NIT  C5  H5    single    0.930  0.020  1.080
 NIT  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
 NIT  HN12  N1  HN11  115.74  3.000
 NIT  HN12  N1  C1    119.70  3.000
 NIT  HN11  N1  C1    119.99  3.000
 NIT  C6    C1  C2    118.20  3.000
 NIT  C6    C1  N1    120.74  3.000
 NIT  C2    C1  N1    121.05  3.000
 NIT  H2    C2  C3    119.71  3.000
 NIT  H2    C2  C1    119.37  3.000
 NIT  C3    C2  C1    120.92  3.000
 NIT  H3    C3  C4    121.07  3.000
 NIT  H3    C3  C2    119.06  3.000
 NIT  C4    C3  C2    119.87  3.000
 NIT  C5    C4  N4    119.90  3.000
 NIT  C5    C4  C3    120.22  3.000
 NIT  N4    C4  C3    119.88  3.000
 NIT  ON2   N4  ON1   122.83  3.000
 NIT  ON2   N4  C4    118.53  3.000
 NIT  ON1   N4  C4    118.64  3.000
 NIT  H5    C5  C6    119.23  3.000
 NIT  H5    C5  C4    120.83  3.000
 NIT  C6    C5  C4    119.94  3.000
 NIT  H6    C6  C5    119.63  3.000
 NIT  H6    C6  C1    119.52  3.000
 NIT  C5    C6  C1    120.85  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
 NIT  CONST_01  C4    C3  C2  C1     0.00  0.0  0
 NIT  CONST_02  C4    C5  C6  C1     0.00  0.0  0
 NIT  CONST_03  C5    C6  C1  C2     0.00  0.0  0
 NIT  CONST_04  C5    C4  C3  C2     0.00  0.0  0
 NIT  CONST_05  C6    C1  C2  C3     0.00  0.0  0
 NIT  CONST_06  C6    C5  C4  C3     0.00  0.0  0
 NIT  CONST_07  C3    C2  C1  N1   180.00  0.0  0
 NIT  CONST_08  C5    C6  C1  N1   180.00  0.0  0
 NIT  CONST_09  N4    C4  C3  C2   180.00  0.0  0
 NIT  CONST_10  C6    C5  C4  N4   180.00  0.0  0
 NIT  CONST_11  H3    C3  C2  C1   180.00  0.0  0
 NIT  CONST_12  H5    C5  C6  C1   180.00  0.0  0
 NIT  CONST_13  H6    C6  C1  C2   180.00  0.0  0
 NIT  CONST_14  H2    C2  C3  C4   180.00  0.0  0
 NIT  CONST_15  ON1   N4  C4  C3     0.00  0.0  0
 NIT  CONST_16  ON2   N4  C4  C3   180.00  0.0  0
 NIT  CONST_17  C5    C4  N4  ON1  180.00  0.0  0
 NIT  CONST_18  C5    C4  N4  ON2    0.00  0.0  0
 NIT  CONST_20  HN12  N1  C1  C2   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
 NIT  plan-1  N1    0.020
 NIT  plan-1  C1    0.020
 NIT  plan-1  C2    0.020
 NIT  plan-1  C3    0.020
 NIT  plan-1  C4    0.020
 NIT  plan-1  N4    0.020
 NIT  plan-1  C5    0.020
 NIT  plan-1  C6    0.020
 NIT  plan-1  H2    0.020
 NIT  plan-1  H3    0.020
 NIT  plan-1  H5    0.020
 NIT  plan-1  H6    0.020
 NIT  plan-2  N1    0.020
 NIT  plan-2  C1    0.020
 NIT  plan-2  HN11  0.020
 NIT  plan-2  HN12  0.020
 NIT  plan-3  C4    0.020
 NIT  plan-3  N4    0.020
 NIT  plan-3  ON1   0.020
 NIT  plan-3  ON2   0.020

