# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 21:25:02 2020
#   Inital geometry file: a 47 line input string
#   Ligand name: 1~{H}-indazol-5-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ccc2[nH]ncc2c1
#
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
 8H4  8H4  '1~{H}-indazol-5-amine    '  ligand  17  10  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_8H4
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
 8H4  N1  N  NH2   0  -0.863   3.2050   0.6043   0.1724
 8H4  N3  N  NR15  0  -0.544  -2.1093  -0.7912  -0.0370
 8H4  C4  C  CR56  0  -0.073  -0.4774   0.6936   0.0210
 8H4  C5  C  CR16  0  -0.413   0.8487   1.1511   0.0551
 8H4  C6  C  CR6   0   0.292   1.8734   0.2219   0.0717
 8H4  C7  C  CR15  0  -0.146  -1.7612   1.3023  -0.0023
 8H4  C1  C  CR16  0  -0.326   1.5608  -1.1651   0.0462
 8H4  C2  C  CR16  0  -0.282   0.2699  -1.6316   0.0065
 8H4  C3  C  CR56  0   0.385  -0.7562  -0.6810  -0.0035
 8H4  N2  N  N     0  -0.232  -2.7098   0.3956  -0.0366
 8H4  H4  H  HNH2  0   0.373   3.3952   1.5459  -0.1332
 8H4  H5  H  HNH2  0   0.373   3.8585  -0.0396  -0.2453
 8H4  H3  H  HCR6  0   0.251   1.0648   2.2131   0.0689
 8H4  H6  H  HCR5  0   0.261  -2.0069   2.3534   0.0062
 8H4  H1  H  HCR6  0   0.262   2.3762  -1.8785   0.0604
 8H4  H2  H  HCR6  0   0.269   0.0662  -2.6942  -0.0148
 8H4  H7  H  HNR5  0   0.412  -2.6622  -1.6315  -0.0650

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
 8H4  C7  N2  aromatic  1.313  0.020  1.313
 8H4  C7  C4  aromatic  1.421  0.020  1.421
 8H4  C5  C4  aromatic  1.403  0.020  1.403
 8H4  C5  C6  aromatic  1.383  0.020  1.383
 8H4  N2  N3  aromatic  1.330  0.020  1.330
 8H4  C4  C3  aromatic  1.403  0.020  1.403
 8H4  N1  C6  single    1.389  0.020  1.389
 8H4  C6  C1  aromatic  1.422  0.020  1.422
 8H4  N3  C3  aromatic  1.358  0.020  1.358
 8H4  C3  C2  aromatic  1.399  0.020  1.399
 8H4  C1  C2  aromatic  1.373  0.020  1.373
 8H4  N1  H4  single    0.890  0.020  1.040
 8H4  N1  H5  single    0.890  0.020  1.040
 8H4  N3  H7  single    0.860  0.020  1.020
 8H4  C5  H3  single    0.930  0.020  1.080
 8H4  C7  H6  single    0.930  0.020  1.080
 8H4  C1  H1  single    0.930  0.020  1.080
 8H4  C2  H2  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
 8H4  H5  N1  H4  110.41  3.000
 8H4  H5  N1  C6  114.55  3.000
 8H4  H4  N1  C6  114.59  3.000
 8H4  H7  N3  N2  119.81  3.000
 8H4  H7  N3  C3  128.02  3.000
 8H4  N2  N3  C3  112.17  3.000
 8H4  C3  C4  C7  103.88  3.000
 8H4  C3  C4  C5  120.51  3.000
 8H4  C7  C4  C5  135.61  3.000
 8H4  H3  C5  C6  120.68  3.000
 8H4  H3  C5  C4  120.55  3.000
 8H4  C6  C5  C4  118.77  3.000
 8H4  C1  C6  C5  119.48  3.000
 8H4  C1  C6  N1  118.73  3.000
 8H4  C5  C6  N1  121.73  3.000
 8H4  H6  C7  N2  120.55  3.000
 8H4  H6  C7  C4  128.50  3.000
 8H4  N2  C7  C4  110.95  3.000
 8H4  H1  C1  C2  118.95  3.000
 8H4  H1  C1  C6  118.46  3.000
 8H4  C2  C1  C6  122.59  3.000
 8H4  H2  C2  C3  121.95  3.000
 8H4  H2  C2  C1  120.74  3.000
 8H4  C3  C2  C1  117.31  3.000
 8H4  C2  C3  C4  121.34  3.000
 8H4  C2  C3  N3  132.52  3.000
 8H4  C4  C3  N3  106.14  3.000
 8H4  C7  N2  N3  106.86  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
 8H4  CONST_01  C4  C7  N2  N3    0.00  0.0  0
 8H4  CONST_02  C7  C4  C3  N3    0.00  0.0  0
 8H4  CONST_03  C5  C4  C3  N3  180.00  0.0  0
 8H4  CONST_04  C1  C2  C3  N3  180.00  0.0  0
 8H4  CONST_05  C1  C6  C5  C4    0.00  0.0  0
 8H4  CONST_06  N2  N3  C3  C4    0.00  0.0  0
 8H4  CONST_07  C1  C2  C3  C4    0.00  0.0  0
 8H4  CONST_08  N2  C7  C4  C5  180.00  0.0  0
 8H4  CONST_09  C2  C3  C4  C5    0.00  0.0  0
 8H4  CONST_10  C2  C1  C6  C5    0.00  0.0  0
 8H4  CONST_11  C7  C4  C5  C6  180.00  0.0  0
 8H4  CONST_12  C3  C4  C5  C6    0.00  0.0  0
 8H4  CONST_13  C3  C2  C1  C6    0.00  0.0  0
 8H4  CONST_14  C3  N3  N2  C7    0.00  0.0  0
 8H4  CONST_15  C2  C3  C4  C7  180.00  0.0  0
 8H4  CONST_16  N2  N3  C3  C2  180.00  0.0  0
 8H4  CONST_17  N2  C7  C4  C3    0.00  0.0  0
 8H4  CONST_18  C4  C5  C6  N1  180.00  0.0  0
 8H4  CONST_19  C2  C1  C6  N1  180.00  0.0  0
 8H4  CONST_20  H6  C7  N2  N3  180.00  0.0  0
 8H4  CONST_21  H2  C2  C3  N3    0.00  0.0  0
 8H4  CONST_22  H7  N3  C3  C4  180.00  0.0  0
 8H4  CONST_23  H1  C1  C6  C5  180.00  0.0  0
 8H4  CONST_24  H3  C5  C4  C7    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
 8H4  plan-1  N1  0.020
 8H4  plan-1  N3  0.020
 8H4  plan-1  C4  0.020
 8H4  plan-1  C5  0.020
 8H4  plan-1  C6  0.020
 8H4  plan-1  C7  0.020
 8H4  plan-1  C1  0.020
 8H4  plan-1  C2  0.020
 8H4  plan-1  C3  0.020
 8H4  plan-1  N2  0.020
 8H4  plan-1  H3  0.020
 8H4  plan-1  H6  0.020
 8H4  plan-1  H1  0.020
 8H4  plan-1  H2  0.020
 8H4  plan-1  H7  0.020
 8H4  plan-2  N1  0.020
 8H4  plan-2  C6  0.020
 8H4  plan-2  H4  0.020
 8H4  plan-2  H5  0.020

