# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 02:07:16 2020
#   Inital geometry file: a 47 line input string
#   Ligand name: 2H-indazol-5-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ccc2n[nH]cc2c1
#
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
 70S  70S  '2H-indazol-5-amine       '  ligand  17  10  .  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_70S
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
 70S  N16  N  NH2   0  -0.862  -3.1906   0.5873  -0.1163
 70S  C2   C  CR6   0   0.290  -1.8535   0.2284  -0.0291
 70S  C3   C  CR16  0  -0.419  -0.8432   1.1602  -0.0091
 70S  C4   C  CR56  0  -0.082   0.4950   0.7035   0.0069
 70S  C14  C  CR15  0  -0.045   1.7451   1.3136   0.0232
 70S  N13  N  NR15  0  -0.403   2.6357   0.3114   0.0382
 70S  N12  N  N     0  -0.316   2.1178  -0.9031   0.0336
 70S  C5   C  CR56  0   0.216   0.7975  -0.6857   0.0143
 70S  C6   C  CR16  0  -0.284  -0.2533  -1.6319   0.0024
 70S  C1   C  CR16  0  -0.320  -1.5352  -1.1705  -0.0218
 70S  H1   H  HNH2  0   0.374  -3.8316  -0.0641   0.3091
 70S  H2   H  HNH2  0   0.373  -3.3960   1.5299   0.1764
 70S  H3   H  HCR6  0   0.247  -1.0664   2.2208  -0.0082
 70S  H4   H  HCR5  0   0.288   2.0492   2.3469   0.0238
 70S  H5   H  HNR5  0   0.426   3.6388   0.4171   0.0494
 70S  H6   H  HCR6  0   0.257  -0.0469  -2.6946   0.0097
 70S  H7   H  HCR6  0   0.260  -2.3537  -1.8807  -0.0376

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
 70S  N13  C14  aromatic  1.341  0.020  1.341
 70S  N13  N12  aromatic  1.320  0.020  1.320
 70S  C14  C4   aromatic  1.391  0.020  1.391
 70S  N12  C5   aromatic  1.338  0.020  1.338
 70S  C4   C5   aromatic  1.422  0.020  1.422
 70S  C4   C3   aromatic  1.414  0.020  1.414
 70S  C5   C6   aromatic  1.414  0.020  1.414
 70S  C3   C2   aromatic  1.375  0.020  1.375
 70S  C6   C1   aromatic  1.363  0.020  1.363
 70S  C2   C1   aromatic  1.435  0.020  1.435
 70S  C2   N16  single    1.387  0.020  1.387
 70S  N16  H1   single    0.890  0.020  1.040
 70S  N16  H2   single    0.890  0.020  1.040
 70S  C3   H3   single    0.930  0.020  1.080
 70S  C14  H4   single    0.930  0.020  1.080
 70S  N13  H5   single    0.860  0.020  1.020
 70S  C6   H6   single    0.930  0.020  1.080
 70S  C1   H7   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
 70S  H2   N16  H1   110.62  3.000
 70S  H2   N16  C2   114.83  3.000
 70S  H1   N16  C2   114.78  3.000
 70S  C1   C2   C3   119.86  3.000
 70S  C1   C2   N16  117.81  3.000
 70S  C3   C2   N16  122.27  3.000
 70S  H3   C3   C4   120.73  3.000
 70S  H3   C3   C2   120.80  3.000
 70S  C4   C3   C2   118.47  3.000
 70S  C5   C4   C14  103.72  3.000
 70S  C5   C4   C3   121.13  3.000
 70S  C14  C4   C3   135.15  3.000
 70S  H4   C14  N13  121.98  3.000
 70S  H4   C14  C4   132.41  3.000
 70S  N13  C14  C4   105.62  3.000
 70S  H5   N13  N12  119.11  3.000
 70S  H5   N13  C14  125.61  3.000
 70S  N12  N13  C14  115.28  3.000
 70S  C5   N12  N13  103.75  3.000
 70S  C6   C5   N12  128.65  3.000
 70S  C6   C5   C4   119.71  3.000
 70S  N12  C5   C4   111.64  3.000
 70S  H6   C6   C1   120.79  3.000
 70S  H6   C6   C5   121.00  3.000
 70S  C1   C6   C5   118.21  3.000
 70S  H7   C1   C6   119.27  3.000
 70S  H7   C1   C2   118.12  3.000
 70S  C6   C1   C2   122.62  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
 70S  CONST_01  C14  C4   C3   C2   180.00  0.0  0
 70S  CONST_02  C5   C4   C3   C2     0.00  0.0  0
 70S  CONST_03  C5   C6   C1   C2     0.00  0.0  0
 70S  CONST_04  N13  C14  C4   C3   180.00  0.0  0
 70S  CONST_05  N12  C5   C4   C3   180.00  0.0  0
 70S  CONST_06  C6   C5   C4   C3     0.00  0.0  0
 70S  CONST_07  C6   C1   C2   C3     0.00  0.0  0
 70S  CONST_08  N12  N13  C14  C4     0.00  0.0  0
 70S  CONST_09  N13  N12  C5   C4     0.00  0.0  0
 70S  CONST_10  C1   C6   C5   C4     0.00  0.0  0
 70S  CONST_11  C1   C2   C3   C4     0.00  0.0  0
 70S  CONST_12  C5   N12  N13  C14    0.00  0.0  0
 70S  CONST_13  N12  C5   C4   C14    0.00  0.0  0
 70S  CONST_14  C6   C5   C4   C14  180.00  0.0  0
 70S  CONST_15  C5   C4   C14  N13    0.00  0.0  0
 70S  CONST_16  C6   C5   N12  N13  180.00  0.0  0
 70S  CONST_17  C1   C6   C5   N12  180.00  0.0  0
 70S  CONST_18  C4   C3   C2   N16  180.00  0.0  0
 70S  CONST_19  C6   C1   C2   N16  180.00  0.0  0
 70S  CONST_20  H6   C6   C1   C2   180.00  0.0  0
 70S  CONST_21  H4   C14  C4   C3     0.00  0.0  0
 70S  CONST_22  H7   C1   C2   C3   180.00  0.0  0
 70S  CONST_23  H5   N13  C14  C4   180.00  0.0  0
 70S  CONST_24  H3   C3   C4   C14    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
 70S  plan-1  N16  0.020
 70S  plan-1  C2   0.020
 70S  plan-1  C3   0.020
 70S  plan-1  C4   0.020
 70S  plan-1  C14  0.020
 70S  plan-1  N13  0.020
 70S  plan-1  N12  0.020
 70S  plan-1  C5   0.020
 70S  plan-1  C6   0.020
 70S  plan-1  C1   0.020
 70S  plan-1  H3   0.020
 70S  plan-1  H4   0.020
 70S  plan-1  H5   0.020
 70S  plan-1  H6   0.020
 70S  plan-1  H7   0.020
 70S  plan-2  N16  0.020
 70S  plan-2  C2   0.020
 70S  plan-2  H1   0.020
 70S  plan-2  H2   0.020

