# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 01:41:31 2020
#   Inital geometry file: a 64 line input string
#   Ligand name: 7-nitro-2H-indazole-2-carboximidamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=N)n1cc2cccc(c2n1)[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
 7I2  7I2  7-nitro-2H-indazole-2-carboximidamide  ligand  22  15  .  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_7I2
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
 7I2  N1    N  N      0  -0.312   0.6610   0.0443   0.7685
 7I2  N2    N  NR5    0  -0.346  -0.1223  -0.0109   1.8495
 7I2  C3    C  CR15   0   0.051  -1.4321  -0.0692   1.5813
 7I2  C4    C  CR16   0  -0.282  -2.6203  -0.0880  -0.6933
 7I2  C5    C  CR16   0  -0.277  -2.3534  -0.0534  -2.0342
 7I2  C6    C  CR16   0  -0.290  -1.0258   0.0206  -2.5103
 7I2  C7    C  CR6    0   0.240   0.0463   0.0600  -1.6581
 7I2  C8    C  CR56   0   0.308  -0.1810   0.0245  -0.2536
 7I2  C9    C  CR56   0  -0.177  -1.5334  -0.0481   0.1999
 7I2  N10   N  N      1   0.336   1.3788   0.1358  -2.1991
 7I2  O11   O  O      0  -0.394   1.5180   0.1476  -3.4029
 7I2  O12   O  O     -1  -0.379   2.2979   0.1843  -1.4153
 7I2  C13   C  C      0   0.617   0.4813  -0.0077   3.1534
 7I2  N14   N  N      0  -0.661  -0.1547   0.2503   4.2174
 7I2  N15   N  NH2    0  -0.816   1.7798  -0.3551   3.1151
 7I2  H31   H  HCR5   0   0.331  -2.1950  -0.1428   2.3375
 7I2  H41   H  HCR6   0   0.282  -3.6365  -0.1449  -0.3264
 7I2  H51   H  HCR6   0   0.283  -3.1584  -0.0813  -2.7540
 7I2  H61   H  HCR6   0   0.307  -0.8641   0.0457  -3.5786
 7I2  H14   H  H      0   0.355  -1.1195   0.5102   4.0678
 7I2  H151  H  HNH2   0   0.406   2.3270  -0.1728   3.9385
 7I2  H152  H  HNH2   0   0.417   2.2646  -0.3669   2.2334

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
 7I2  N1   N2    aromatic  1.336  0.020  1.336
 7I2  N1   C8    aromatic  1.324  0.020  1.324
 7I2  N2   C3    aromatic  1.338  0.020  1.338
 7I2  N2   C13   single    1.437  0.020  1.437
 7I2  C3   C9    aromatic  1.385  0.020  1.385
 7I2  C3   H31   single    0.930  0.020  1.080
 7I2  C4   C5    aromatic  1.368  0.020  1.368
 7I2  C4   C9    aromatic  1.407  0.020  1.407
 7I2  C4   H41   single    0.930  0.020  1.080
 7I2  C5   C6    aromatic  1.412  0.020  1.412
 7I2  C5   H51   single    0.930  0.020  1.080
 7I2  C6   C7    aromatic  1.370  0.020  1.370
 7I2  C6   H61   single    0.930  0.020  1.080
 7I2  C7   C8    aromatic  1.423  0.020  1.423
 7I2  C7   N10   single    1.440  0.020  1.440
 7I2  C8   C9    aromatic  1.428  0.020  1.428
 7I2  N10  O11   double    1.212  0.020  1.212
 7I2  N10  O12   single    1.209  0.020  1.209
 7I2  C13  N14   double    1.266  0.020  1.266
 7I2  C13  N15   single    1.345  0.020  1.345
 7I2  N14  H14   single    0.890  0.020  1.040
 7I2  N15  H151  single    0.890  0.020  1.040
 7I2  N15  H152  single    0.890  0.020  1.040

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
 7I2  C8    N1   N2    104.54  3.000
 7I2  C13   N2   C3    126.38  3.000
 7I2  C13   N2   N1    119.20  3.000
 7I2  C3    N2   N1    114.42  3.000
 7I2  H31   C3   C9    130.51  3.000
 7I2  H31   C3   N2    123.76  3.000
 7I2  C9    C3   N2    105.71  3.000
 7I2  H41   C4   C9    120.77  3.000
 7I2  H41   C4   C5    121.14  3.000
 7I2  C9    C4   C5    118.09  3.000
 7I2  H51   C5   C6    118.50  3.000
 7I2  H51   C5   C4    120.48  3.000
 7I2  C6    C5   C4    121.02  3.000
 7I2  H61   C6   C7    119.81  3.000
 7I2  H61   C6   C5    118.36  3.000
 7I2  C7    C6   C5    121.83  3.000
 7I2  N10   C7   C8    121.32  3.000
 7I2  N10   C7   C6    119.46  3.000
 7I2  C8    C7   C6    119.22  3.000
 7I2  C9    C8   C7    117.76  3.000
 7I2  C9    C8   N1    110.96  3.000
 7I2  C7    C8   N1    131.27  3.000
 7I2  C8    C9   C4    122.09  3.000
 7I2  C8    C9   C3    104.37  3.000
 7I2  C4    C9   C3    133.55  3.000
 7I2  O12   N10  O11   123.80  3.000
 7I2  O12   N10  C7    117.51  3.000
 7I2  O11   N10  C7    118.68  3.000
 7I2  N15   C13  N14   124.17  3.000
 7I2  N15   C13  N2    112.29  3.000
 7I2  N14   C13  N2    123.51  3.000
 7I2  H14   N14  C13   114.05  3.000
 7I2  H152  N15  H151  117.23  3.000
 7I2  H152  N15  C13   119.55  3.000
 7I2  H151  N15  C13   117.09  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
 7I2  CONST_01  C9    C3   N2   N1    0.00  0.0  0
 7I2  CONST_02  C6    C7   C8   N1  180.00  0.0  0
 7I2  CONST_03  C3    C9   C8   N1    0.00  0.0  0
 7I2  CONST_04  C4    C9   C8   N1  180.00  0.0  0
 7I2  CONST_05  C7    C8   N1   N2  180.00  0.0  0
 7I2  CONST_06  C9    C8   N1   N2    0.00  0.0  0
 7I2  CONST_07  C4    C9   C3   N2  180.00  0.0  0
 7I2  CONST_08  C8    C9   C3   N2    0.00  0.0  0
 7I2  CONST_09  C8    N1   N2   C3    0.00  0.0  0
 7I2  CONST_10  C5    C4   C9   C3  180.00  0.0  0
 7I2  CONST_11  C7    C8   C9   C3  180.00  0.0  0
 7I2  CONST_12  C7    C6   C5   C4    0.00  0.0  0
 7I2  CONST_13  C7    C8   C9   C4    0.00  0.0  0
 7I2  CONST_14  C8    C9   C4   C5    0.00  0.0  0
 7I2  CONST_15  C8    C7   C6   C5    0.00  0.0  0
 7I2  CONST_16  C9    C4   C5   C6    0.00  0.0  0
 7I2  CONST_17  C9    C8   C7   C6    0.00  0.0  0
 7I2  CONST_18  N10   C7   C8   N1    0.00  0.0  0
 7I2  CONST_19  N10   C7   C6   C5  180.00  0.0  0
 7I2  CONST_20  C13   N2   N1   C8  180.00  0.0  0
 7I2  CONST_21  C13   N2   C3   C9  180.00  0.0  0
 7I2  CONST_22  N10   C7   C8   C9  180.00  0.0  0
 7I2  CONST_23  H31   C3   N2   N1  180.00  0.0  0
 7I2  CONST_24  H41   C4   C9   C3    0.00  0.0  0
 7I2  CONST_25  H61   C6   C5   C4  180.00  0.0  0
 7I2  CONST_26  H51   C5   C6   C7  180.00  0.0  0
 7I2  CONST_27  O11   N10  C7   C6    0.00  0.0  0
 7I2  CONST_28  O12   N10  C7   C6  180.00  0.0  0
 7I2  CONST_29  O11   N10  C7   C8  180.00  0.0  0
 7I2  CONST_30  O12   N10  C7   C8    0.00  0.0  0
 7I2  CONST_35  H14   N14  C13  N2    0.00  0.0  0
 7I2  CONST_36  H151  N15  C13  N2  180.00  0.0  0
 7I2  CONST_37  H152  N15  C13  N2    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
 7I2  plan-1  N1    0.020
 7I2  plan-1  N2    0.020
 7I2  plan-1  C3    0.020
 7I2  plan-1  C4    0.020
 7I2  plan-1  C5    0.020
 7I2  plan-1  C6    0.020
 7I2  plan-1  C7    0.020
 7I2  plan-1  C8    0.020
 7I2  plan-1  C9    0.020
 7I2  plan-1  N10   0.020
 7I2  plan-1  C13   0.020
 7I2  plan-1  N14   0.020
 7I2  plan-1  N15   0.020
 7I2  plan-1  H31   0.020
 7I2  plan-1  H41   0.020
 7I2  plan-1  H51   0.020
 7I2  plan-1  H61   0.020
 7I2  plan-1  H14   0.020
 7I2  plan-1  H151  0.020
 7I2  plan-1  H152  0.020
 7I2  plan-2  C7    0.020
 7I2  plan-2  N10   0.020
 7I2  plan-2  O11   0.020
 7I2  plan-2  O12   0.020

