# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 07:51:47 2020
#   Inital geometry file: a 50 line input string
#   Ligand name: 3-bromo-7-nitro-1H-indazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [O-][N+](=O)c1cccc2c(Br)n[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
 INE  INE  3-bromo-7-nitro-1H-indazole  ligand  17  13  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_INE
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
 INE  N1   N   NR15   0  -0.537  -0.6384   1.5884  -0.0012
 INE  N2   N   N      0  -0.195   0.6931   1.7010   0.0064
 INE  C3   C   CR5    0   0.036   1.1622   0.4897   0.0221
 INE  C4   C   CR16   0  -0.283   0.0630  -1.8697   0.0400
 INE  C5   C   CR16   0  -0.271  -1.1773  -2.4733   0.0375
 INE  C6   C   CR16   0  -0.293  -2.3487  -1.7090   0.0215
 INE  C7   C   CR6    0   0.259  -2.2997  -0.3301   0.0076
 INE  C8   C   CR56   0   0.457  -1.0469   0.3056   0.0097
 INE  C9   C   CR56   0  -0.070   0.1231  -0.4777   0.0255
 INE  N10  N   N      1   0.348  -3.5099   0.4425  -0.0076
 INE  O11  O   O     -1  -0.375  -4.5718  -0.1317  -0.0112
 INE  O12  O   O      0  -0.401  -3.3918   1.6505  -0.0162
 INE  BR   BR  BR     0   0.013   2.9836   0.1422   0.0374
 INE  H11  H   HNR5   0   0.434  -1.2063   2.4201  -0.0136
 INE  H41  H   HCR6   0   0.283   0.9667  -2.4646   0.0538
 INE  H51  H   HCR6   0   0.286  -1.2565  -3.5505   0.0484
 INE  H61  H   HCR6   0   0.310  -3.3051  -2.2123   0.0204

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
 INE  N1   N2   aromatic  1.336  0.020  1.336
 INE  N1   C8   aromatic  1.346  0.020  1.346
 INE  N1   H11  single    0.860  0.020  1.020
 INE  N2   C3   aromatic  1.299  0.020  1.299
 INE  C3   C9   aromatic  1.420  0.020  1.420
 INE  C3   BR   single    1.854  0.020  1.854
 INE  C4   C5   aromatic  1.379  0.020  1.379
 INE  C4   C9   aromatic  1.393  0.020  1.393
 INE  C4   H41  single    0.930  0.020  1.080
 INE  C5   C6   aromatic  1.399  0.020  1.399
 INE  C5   H51  single    0.930  0.020  1.080
 INE  C6   C7   aromatic  1.380  0.020  1.380
 INE  C6   H61  single    0.930  0.020  1.080
 INE  C7   C8   aromatic  1.405  0.020  1.405
 INE  C7   N10  single    1.436  0.020  1.436
 INE  C8   C9   aromatic  1.408  0.020  1.408
 INE  N10  O11  single    1.207  0.020  1.207
 INE  N10  O12  double    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
 INE  H11  N1   C8   128.01  3.000
 INE  H11  N1   N2   119.49  3.000
 INE  C8   N1   N2   112.49  3.000
 INE  C3   N2   N1   106.34  3.000
 INE  BR   C3   C9   126.24  3.000
 INE  BR   C3   N2   121.97  3.000
 INE  C9   C3   N2   111.78  3.000
 INE  H41  C4   C9   120.89  3.000
 INE  H41  C4   C5   120.69  3.000
 INE  C9   C4   C5   118.41  3.000
 INE  H51  C5   C6   118.92  3.000
 INE  H51  C5   C4   120.15  3.000
 INE  C6   C5   C4   120.93  3.000
 INE  H61  C6   C7   119.79  3.000
 INE  H61  C6   C5   119.12  3.000
 INE  C7   C6   C5   121.10  3.000
 INE  N10  C7   C8   120.54  3.000
 INE  N10  C7   C6   120.53  3.000
 INE  C8   C7   C6   118.93  3.000
 INE  C9   C8   C7   119.29  3.000
 INE  C9   C8   N1   106.14  3.000
 INE  C7   C8   N1   134.56  3.000
 INE  C8   C9   C4   121.34  3.000
 INE  C8   C9   C3   103.24  3.000
 INE  C4   C9   C3   135.42  3.000
 INE  O12  N10  O11  123.98  3.000
 INE  O12  N10  C7   116.98  3.000
 INE  O11  N10  C7   119.04  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
 INE  CONST_01  C9   C3   N2  N1    0.00  0.0  0
 INE  CONST_02  C6   C7   C8  N1  180.00  0.0  0
 INE  CONST_03  C3   C9   C8  N1    0.00  0.0  0
 INE  CONST_04  C4   C9   C8  N1  180.00  0.0  0
 INE  CONST_05  C7   C8   N1  N2  180.00  0.0  0
 INE  CONST_06  C9   C8   N1  N2    0.00  0.0  0
 INE  CONST_07  C4   C9   C3  N2  180.00  0.0  0
 INE  CONST_08  C8   C9   C3  N2    0.00  0.0  0
 INE  CONST_09  C8   N1   N2  C3    0.00  0.0  0
 INE  CONST_10  C5   C4   C9  C3  180.00  0.0  0
 INE  CONST_11  C7   C8   C9  C3  180.00  0.0  0
 INE  CONST_12  C7   C6   C5  C4    0.00  0.0  0
 INE  CONST_13  C7   C8   C9  C4    0.00  0.0  0
 INE  CONST_14  C8   C9   C4  C5    0.00  0.0  0
 INE  CONST_15  C8   C7   C6  C5    0.00  0.0  0
 INE  CONST_16  C9   C4   C5  C6    0.00  0.0  0
 INE  CONST_17  C9   C8   C7  C6    0.00  0.0  0
 INE  CONST_18  BR   C3   N2  N1  180.00  0.0  0
 INE  CONST_19  N10  C7   C8  N1    0.00  0.0  0
 INE  CONST_20  BR   C3   C9  C4    0.00  0.0  0
 INE  CONST_21  N10  C7   C6  C5  180.00  0.0  0
 INE  CONST_22  BR   C3   C9  C8  180.00  0.0  0
 INE  CONST_23  N10  C7   C8  C9  180.00  0.0  0
 INE  CONST_24  H11  N1   N2  C3  180.00  0.0  0
 INE  CONST_25  H41  C4   C9  C3    0.00  0.0  0
 INE  CONST_26  H61  C6   C5  C4  180.00  0.0  0
 INE  CONST_27  H51  C5   C6  C7  180.00  0.0  0
 INE  CONST_28  O11  N10  C7  C6    0.00  0.0  0
 INE  CONST_29  O12  N10  C7  C6  180.00  0.0  0
 INE  CONST_30  O11  N10  C7  C8  180.00  0.0  0
 INE  CONST_31  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
 INE  plan-1  N1   0.020
 INE  plan-1  N2   0.020
 INE  plan-1  C3   0.020
 INE  plan-1  C4   0.020
 INE  plan-1  C5   0.020
 INE  plan-1  C6   0.020
 INE  plan-1  C7   0.020
 INE  plan-1  C8   0.020
 INE  plan-1  C9   0.020
 INE  plan-1  N10  0.020
 INE  plan-1  BR   0.020
 INE  plan-1  H11  0.020
 INE  plan-1  H41  0.020
 INE  plan-1  H51  0.020
 INE  plan-1  H61  0.020
 INE  plan-2  C7   0.020
 INE  plan-2  N10  0.020
 INE  plan-2  O11  0.020
 INE  plan-2  O12  0.020

