# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 11:59:53 2020
#   Inital geometry file: a 50 line input string
#   Ligand name: 7-nitro-1H-indazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [O-][N+](=O)c1cccc2cn[nH]c12
#
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
 7NI  7NI  '7-nitro-1H-indazole      '  ligand  17  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 PERFECT
;

data_comp_7NI
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
 7NI  N1   N  NR15   0  -0.531   0.8192   1.6010  -0.0070
 7NI  N2   N  N      0  -0.213   2.1499   1.7409  -0.0125
 7NI  C3   C  CR15   0  -0.098   2.6605   0.5409  -0.0018
 7NI  C4   C  CR16   0  -0.289   1.5992  -1.8352   0.0268
 7NI  C5   C  CR16   0  -0.274   0.3730  -2.4704   0.0374
 7NI  C6   C  CR16   0  -0.297  -0.8157  -1.7354   0.0333
 7NI  C7   C  CR6    0   0.254  -0.7980  -0.3541   0.0184
 7NI  C8   C  CR56   0   0.440   0.4398   0.3103   0.0078
 7NI  C9   C  CR56   0  -0.127   1.6323  -0.4415   0.0119
 7NI  N10  N  N      1   0.346  -2.0265   0.3870   0.0146
 7NI  O11  O  O      0  -0.381  -3.0751  -0.2132   0.0217
 7NI  O12  O  O     -1  -0.404  -1.9422   1.5984   0.0040
 7NI  H11  H  HNR5   0   0.426   0.2297   2.4168  -0.0125
 7NI  H31  H  HCR5   0   0.282   3.7289   0.3894  -0.0038
 7NI  H41  H  HCR6   0   0.281   2.5164  -2.4091   0.0305
 7NI  H51  H  HCR6   0   0.280   0.3195  -3.5494   0.0491
 7NI  H61  H  HCR6   0   0.305  -1.7599  -2.2611   0.0431

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
 7NI  N1   N2   aromatic  1.338  0.020  1.338
 7NI  N1   C8   aromatic  1.345  0.020  1.345
 7NI  N1   H11  single    0.860  0.020  1.020
 7NI  N2   C3   aromatic  1.304  0.020  1.304
 7NI  C3   C9   aromatic  1.422  0.020  1.422
 7NI  C3   H31  single    0.930  0.020  1.080
 7NI  C4   C5   aromatic  1.381  0.020  1.381
 7NI  C4   C9   aromatic  1.394  0.020  1.394
 7NI  C4   H41  single    0.930  0.020  1.080
 7NI  C5   C6   aromatic  1.398  0.020  1.398
 7NI  C5   H51  single    0.930  0.020  1.080
 7NI  C6   C7   aromatic  1.381  0.020  1.381
 7NI  C6   H61  single    0.930  0.020  1.080
 7NI  C7   C8   aromatic  1.405  0.020  1.405
 7NI  C7   N10  single    1.435  0.020  1.435
 7NI  C8   C9   aromatic  1.410  0.020  1.410
 7NI  N10  O11  double    1.208  0.020  1.208
 7NI  N10  O12  single    1.214  0.020  1.214

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
 7NI  H11  N1   C8   127.77  3.000
 7NI  H11  N1   N2   119.84  3.000
 7NI  C8   N1   N2   112.38  3.000
 7NI  C3   N2   N1   107.04  3.000
 7NI  H31  C3   C9   128.24  3.000
 7NI  H31  C3   N2   121.12  3.000
 7NI  C9   C3   N2   110.65  3.000
 7NI  H41  C4   C9   120.67  3.000
 7NI  H41  C4   C5   120.58  3.000
 7NI  C9   C4   C5   118.75  3.000
 7NI  H51  C5   C6   118.89  3.000
 7NI  H51  C5   C4   120.23  3.000
 7NI  C6   C5   C4   120.88  3.000
 7NI  H61  C6   C7   119.84  3.000
 7NI  H61  C6   C5   119.16  3.000
 7NI  C7   C6   C5   120.99  3.000
 7NI  N10  C7   C8   120.67  3.000
 7NI  N10  C7   C6   120.37  3.000
 7NI  C8   C7   C6   118.96  3.000
 7NI  C9   C8   C7   119.55  3.000
 7NI  C9   C8   N1   105.85  3.000
 7NI  C7   C8   N1   134.60  3.000
 7NI  C8   C9   C4   120.86  3.000
 7NI  C8   C9   C3   104.08  3.000
 7NI  C4   C9   C3   135.06  3.000
 7NI  O12  N10  O11  123.77  3.000
 7NI  O12  N10  C7   117.12  3.000
 7NI  O11  N10  C7   119.11  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
 7NI  CONST_01  C9   C3   N2  N1    0.00  0.0  0
 7NI  CONST_02  C6   C7   C8  N1  180.00  0.0  0
 7NI  CONST_03  C3   C9   C8  N1    0.00  0.0  0
 7NI  CONST_04  C4   C9   C8  N1  180.00  0.0  0
 7NI  CONST_05  C7   C8   N1  N2  180.00  0.0  0
 7NI  CONST_06  C9   C8   N1  N2    0.00  0.0  0
 7NI  CONST_07  C4   C9   C3  N2  180.00  0.0  0
 7NI  CONST_08  C8   C9   C3  N2    0.00  0.0  0
 7NI  CONST_09  C8   N1   N2  C3    0.00  0.0  0
 7NI  CONST_10  C5   C4   C9  C3  180.00  0.0  0
 7NI  CONST_11  C7   C8   C9  C3  180.00  0.0  0
 7NI  CONST_12  C7   C6   C5  C4    0.00  0.0  0
 7NI  CONST_13  C7   C8   C9  C4    0.00  0.0  0
 7NI  CONST_14  C8   C9   C4  C5    0.00  0.0  0
 7NI  CONST_15  C8   C7   C6  C5    0.00  0.0  0
 7NI  CONST_16  C9   C4   C5  C6    0.00  0.0  0
 7NI  CONST_17  C9   C8   C7  C6    0.00  0.0  0
 7NI  CONST_18  N10  C7   C8  N1    0.00  0.0  0
 7NI  CONST_19  N10  C7   C6  C5  180.00  0.0  0
 7NI  CONST_20  N10  C7   C8  C9  180.00  0.0  0
 7NI  CONST_21  H31  C3   N2  N1  180.00  0.0  0
 7NI  CONST_22  H11  N1   N2  C3  180.00  0.0  0
 7NI  CONST_23  H41  C4   C9  C3    0.00  0.0  0
 7NI  CONST_24  H61  C6   C5  C4  180.00  0.0  0
 7NI  CONST_25  H51  C5   C6  C7  180.00  0.0  0
 7NI  CONST_26  O11  N10  C7  C6    0.00  0.0  0
 7NI  CONST_27  O12  N10  C7  C6  180.00  0.0  0
 7NI  CONST_28  O11  N10  C7  C8  180.00  0.0  0
 7NI  CONST_29  O12  N10  C7  C8    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
 7NI  plan-1  N1   0.020
 7NI  plan-1  N2   0.020
 7NI  plan-1  C3   0.020
 7NI  plan-1  C4   0.020
 7NI  plan-1  C5   0.020
 7NI  plan-1  C6   0.020
 7NI  plan-1  C7   0.020
 7NI  plan-1  C8   0.020
 7NI  plan-1  C9   0.020
 7NI  plan-1  N10  0.020
 7NI  plan-1  H11  0.020
 7NI  plan-1  H31  0.020
 7NI  plan-1  H41  0.020
 7NI  plan-1  H51  0.020
 7NI  plan-1  H61  0.020
 7NI  plan-2  C7   0.020
 7NI  plan-2  N10  0.020
 7NI  plan-2  O11  0.020
 7NI  plan-2  O12  0.020

