# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 07:32:05 2020
#   Inital geometry file: a 51 line input string
#   Ligand name: 1,3-dinitrobenzene
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [O-][N+](=O)c1cccc(c1)[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
 NIN  NIN  '1,3-dinitrobenzene       '  ligand  16  12  .  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_NIN
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
 NIN  C1   C  CR16   0  -0.242   1.1923   1.5619   0.0490
 NIN  C2   C  CR6    0   0.278   1.1694   0.1754   0.0311
 NIN  N2   N  N      1   0.333   2.4303  -0.5587   0.0303
 NIN  O21  O  O     -1  -0.364   3.4519   0.0823   0.0406
 NIN  O22  O  O      0  -0.366   2.3808  -1.7642   0.0196
 NIN  C3   C  CR16   0  -0.304  -0.0130  -0.5413   0.0137
 NIN  C4   C  CR6    0   0.278  -1.1938   0.1781   0.0136
 NIN  N4   N  N      1   0.333  -2.4562  -0.5533  -0.0059
 NIN  O41  O  O     -1  -0.366  -2.4093  -1.7590  -0.0123
 NIN  O42  O  O      0  -0.364  -3.4763   0.0900  -0.0135
 NIN  C5   C  CR16   0  -0.242  -1.2141   1.5646   0.0306
 NIN  C6   C  CR16   0  -0.245  -0.0101   2.2490   0.0489
 NIN  H1   H  HCR6   0   0.318   2.1245   2.1071   0.0633
 NIN  H2   H  HCR6   0   0.335  -0.0141  -1.6209   0.0002
 NIN  H3   H  HCR6   0   0.318  -2.1450   2.1121   0.0298
 NIN  H4   H  HCR6   0   0.301  -0.0091   3.3290   0.0629

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
 NIN  O42  N4   double    1.206  0.020  1.206
 NIN  C5   C6   aromatic  1.385  0.020  1.385
 NIN  C5   C4   aromatic  1.387  0.020  1.387
 NIN  C6   C1   aromatic  1.385  0.020  1.385
 NIN  N4   C4   single    1.459  0.020  1.459
 NIN  N4   O41  single    1.207  0.020  1.207
 NIN  C4   C3   aromatic  1.383  0.020  1.383
 NIN  C1   C2   aromatic  1.387  0.020  1.387
 NIN  C3   C2   aromatic  1.383  0.020  1.383
 NIN  C2   N2   single    1.459  0.020  1.459
 NIN  N2   O21  single    1.206  0.020  1.206
 NIN  N2   O22  double    1.207  0.020  1.207
 NIN  C1   H1   single    0.930  0.020  1.080
 NIN  C3   H2   single    0.930  0.020  1.080
 NIN  C5   H3   single    0.930  0.020  1.080
 NIN  C6   H4   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
 NIN  H1   C1  C6   119.93  3.000
 NIN  H1   C1  C2   121.28  3.000
 NIN  C6   C1  C2   118.79  3.000
 NIN  C3   C2  N2   118.56  3.000
 NIN  N2   C2  C1   119.26  3.000
 NIN  C3   C2  C1   122.18  3.000
 NIN  O22  N2  O21  124.46  3.000
 NIN  O22  N2  C2   117.86  3.000
 NIN  O21  N2  C2   117.68  3.000
 NIN  H2   C3  C4   121.29  3.000
 NIN  H2   C3  C2   121.29  3.000
 NIN  C4   C3  C2   117.42  3.000
 NIN  C5   C4  N4   119.26  3.000
 NIN  N4   C4  C3   118.56  3.000
 NIN  C5   C4  C3   122.19  3.000
 NIN  O42  N4  O41  124.46  3.000
 NIN  O41  N4  C4   117.87  3.000
 NIN  O42  N4  C4   117.68  3.000
 NIN  H3   C5  C6   119.93  3.000
 NIN  H3   C5  C4   121.29  3.000
 NIN  C6   C5  C4   118.78  3.000
 NIN  H4   C6  C5   119.67  3.000
 NIN  H4   C6  C1   119.69  3.000
 NIN  C5   C6  C1   120.64  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
 NIN  CONST_01  C4   C5  C6  C1     0.00  0.0  0
 NIN  CONST_02  C4   C3  C2  C1     0.00  0.0  0
 NIN  CONST_03  C5   C6  C1  C2     0.00  0.0  0
 NIN  CONST_04  C5   C4  C3  C2     0.00  0.0  0
 NIN  CONST_05  C6   C5  C4  C3     0.00  0.0  0
 NIN  CONST_06  C6   C1  C2  C3     0.00  0.0  0
 NIN  CONST_07  N4   C4  C3  C2   180.00  0.0  0
 NIN  CONST_08  C6   C1  C2  N2   180.00  0.0  0
 NIN  CONST_09  C4   C3  C2  N2   180.00  0.0  0
 NIN  CONST_10  C6   C5  C4  N4   180.00  0.0  0
 NIN  CONST_11  H3   C5  C6  C1   180.00  0.0  0
 NIN  CONST_12  H2   C3  C2  C1   180.00  0.0  0
 NIN  CONST_13  H4   C6  C1  C2   180.00  0.0  0
 NIN  CONST_14  H1   C1  C2  C3   180.00  0.0  0
 NIN  CONST_15  O21  N2  C2  C1     0.00  0.0  0
 NIN  CONST_16  O22  N2  C2  C1   180.00  0.0  0
 NIN  CONST_17  C3   C2  N2  O21  180.00  0.0  0
 NIN  CONST_18  C3   C2  N2  O22    0.00  0.0  0
 NIN  CONST_19  O42  N4  C4  C3   180.00  0.0  0
 NIN  CONST_20  O41  N4  C4  C3     0.00  0.0  0
 NIN  CONST_21  C5   C4  N4  O41  180.00  0.0  0
 NIN  CONST_22  C5   C4  N4  O42    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
 NIN  plan-1  C1   0.020
 NIN  plan-1  C2   0.020
 NIN  plan-1  N2   0.020
 NIN  plan-1  C3   0.020
 NIN  plan-1  C4   0.020
 NIN  plan-1  N4   0.020
 NIN  plan-1  C5   0.020
 NIN  plan-1  C6   0.020
 NIN  plan-1  H1   0.020
 NIN  plan-1  H2   0.020
 NIN  plan-1  H3   0.020
 NIN  plan-1  H4   0.020
 NIN  plan-2  C2   0.020
 NIN  plan-2  N2   0.020
 NIN  plan-2  O21  0.020
 NIN  plan-2  O22  0.020
 NIN  plan-3  C4   0.020
 NIN  plan-3  N4   0.020
 NIN  plan-3  O41  0.020
 NIN  plan-3  O42  0.020

