# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 13:41:46 2020
#   Inital geometry file: a 47 line input string
#   Ligand name: 6-nitro-1H-benzotriazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [O-][N+](=O)c1ccc2nn[nH]c2c1
#
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
 6NT  6NT  '6-nitro-1H-benzotriazole '  ligand  16  12  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_6NT
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
 6NT  O21  O  O     -1  -0.371   3.3145  -0.7377  0.0596
 6NT  NO1  N  N      1   0.332   2.5475   0.1948  0.0396
 6NT  O11  O  O      0  -0.373   2.8928   1.3523  0.0254
 6NT  C5   C  CR6    0   0.251   1.1181  -0.0937  0.0322
 6NT  C6   C  CR16   0  -0.288   0.7068  -1.4422  0.0354
 6NT  C7   C  CR16   0  -0.282  -0.6288  -1.7586  0.0287
 6NT  C7A  C  CR56   0   0.169  -1.5434  -0.7010  0.0195
 6NT  N1   N  N      0  -0.322  -2.9067  -0.6904  0.0125
 6NT  C3A  C  CR56   0   0.383  -1.0998   0.6238  0.0174
 6NT  C4   C  CR16   0  -0.307   0.2461   0.9722  0.0231
 6NT  N3   N  NR15   0  -0.524  -2.2494   1.3337  0.0090
 6NT  N2   N  N      0  -0.029  -3.2950   0.5283  0.0065
 6NT  H6   H  HCR6   0   0.303   1.4414  -2.2325  0.0425
 6NT  H4   H  HCR6   0   0.322   0.5745   2.0010  0.0209
 6NT  H7   H  HCR6   0   0.292  -0.9575  -2.7883  0.0312
 6NT  H3   H  HNR5   0   0.444  -2.3855   2.3346  0.0068

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
 6NT  O21  NO1  single    1.207  0.020  1.207
 6NT  NO1  O11  double    1.208  0.020  1.208
 6NT  NO1  C5   single    1.458  0.020  1.458
 6NT  C5   C6   aromatic  1.410  0.020  1.410
 6NT  C5   C4   aromatic  1.377  0.020  1.377
 6NT  C6   C7   aromatic  1.373  0.020  1.373
 6NT  C7   C7A  aromatic  1.398  0.020  1.398
 6NT  C7A  N1   aromatic  1.363  0.020  1.363
 6NT  C7A  C3A  aromatic  1.397  0.020  1.397
 6NT  N1   N2   aromatic  1.279  0.020  1.279
 6NT  C3A  C4   aromatic  1.390  0.020  1.390
 6NT  C3A  N3   aromatic  1.351  0.020  1.351
 6NT  N3   N2   aromatic  1.320  0.020  1.320
 6NT  C6   H6   single    0.930  0.020  1.080
 6NT  C4   H4   single    0.930  0.020  1.080
 6NT  C7   H7   single    0.930  0.020  1.080
 6NT  N3   H3   single    0.860  0.020  1.020

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
 6NT  C5   NO1  O11  118.01  3.000
 6NT  C5   NO1  O21  118.03  3.000
 6NT  O11  NO1  O21  123.96  3.000
 6NT  C4   C5   C6   123.75  3.000
 6NT  C4   C5   NO1  117.87  3.000
 6NT  C6   C5   NO1  118.37  3.000
 6NT  H6   C6   C7   119.58  3.000
 6NT  H6   C6   C5   120.14  3.000
 6NT  C7   C6   C5   120.29  3.000
 6NT  H7   C7   C7A  121.44  3.000
 6NT  H7   C7   C6   121.03  3.000
 6NT  C7A  C7   C6   117.53  3.000
 6NT  C3A  C7A  N1   108.06  3.000
 6NT  C3A  C7A  C7   120.63  3.000
 6NT  N1   C7A  C7   131.30  3.000
 6NT  N2   N1   C7A  108.12  3.000
 6NT  N3   C3A  C4   133.79  3.000
 6NT  N3   C3A  C7A  103.19  3.000
 6NT  C4   C3A  C7A  123.02  3.000
 6NT  H4   C4   C3A  122.22  3.000
 6NT  H4   C4   C5   123.01  3.000
 6NT  C3A  C4   C5   114.77  3.000
 6NT  H3   N3   N2   119.86  3.000
 6NT  H3   N3   C3A  129.44  3.000
 6NT  N2   N3   C3A  110.69  3.000
 6NT  N3   N2   N1   109.93  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
 6NT  CONST_01  C7A  C7   C6   C5     0.00  0.0  0
 6NT  CONST_02  C7A  C3A  C4   C5     0.00  0.0  0
 6NT  CONST_03  N3   C3A  C4   C5   180.00  0.0  0
 6NT  CONST_04  C3A  C4   C5   C6     0.00  0.0  0
 6NT  CONST_05  N1   C7A  C7   C6   180.00  0.0  0
 6NT  CONST_06  C3A  C7A  C7   C6     0.00  0.0  0
 6NT  CONST_07  C4   C5   C6   C7     0.00  0.0  0
 6NT  CONST_08  N2   N1   C7A  C7   180.00  0.0  0
 6NT  CONST_09  C4   C3A  C7A  C7     0.00  0.0  0
 6NT  CONST_10  N3   C3A  C7A  C7   180.00  0.0  0
 6NT  CONST_11  N3   N2   N1   C7A    0.00  0.0  0
 6NT  CONST_12  N2   N3   C3A  C7A    0.00  0.0  0
 6NT  CONST_13  C4   C3A  C7A  N1   180.00  0.0  0
 6NT  CONST_14  N3   C3A  C7A  N1     0.00  0.0  0
 6NT  CONST_15  C3A  N3   N2   N1     0.00  0.0  0
 6NT  CONST_16  N2   N1   C7A  C3A    0.00  0.0  0
 6NT  CONST_17  N2   N3   C3A  C4   180.00  0.0  0
 6NT  CONST_18  C7   C6   C5   NO1  180.00  0.0  0
 6NT  CONST_19  C3A  C4   C5   NO1  180.00  0.0  0
 6NT  CONST_20  H7   C7   C6   C5   180.00  0.0  0
 6NT  CONST_21  H4   C4   C5   C6   180.00  0.0  0
 6NT  CONST_22  H6   C6   C7   C7A  180.00  0.0  0
 6NT  CONST_23  H3   N3   C3A  C7A  180.00  0.0  0
 6NT  CONST_24  C6   C5   NO1  O21    0.00  0.0  0
 6NT  CONST_25  C4   C5   NO1  O21  180.00  0.0  0
 6NT  CONST_26  C6   C5   NO1  O11  180.00  0.0  0
 6NT  CONST_27  C4   C5   NO1  O11    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
 6NT  plan-1  NO1  0.020
 6NT  plan-1  C5   0.020
 6NT  plan-1  C6   0.020
 6NT  plan-1  C7   0.020
 6NT  plan-1  C7A  0.020
 6NT  plan-1  N1   0.020
 6NT  plan-1  C3A  0.020
 6NT  plan-1  C4   0.020
 6NT  plan-1  N3   0.020
 6NT  plan-1  N2   0.020
 6NT  plan-1  H6   0.020
 6NT  plan-1  H4   0.020
 6NT  plan-1  H7   0.020
 6NT  plan-1  H3   0.020
 6NT  plan-2  O21  0.020
 6NT  plan-2  NO1  0.020
 6NT  plan-2  O11  0.020
 6NT  plan-2  C5   0.020

