# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 03:20:19 2020
#   Inital geometry file: a 47 line input string
#   Ligand name: 1H-indazol-3-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1n[nH]c2ccccc12
#
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
 JNZ  JNZ  '1H-indazol-3-amine       '  ligand  17  10  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_JNZ
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
 JNZ  C8    C  CR16  0  -0.279  -2.1208   1.2477   0.0385
 JNZ  C7    C  CR16  0  -0.266  -2.5928  -0.0803  -0.0096
 JNZ  C9    C  CR16  0  -0.305  -0.7698   1.5161   0.0686
 JNZ  C6    C  CR16  0  -0.300  -1.7382  -1.1600  -0.0252
 JNZ  C10   C  CR56  0  -0.121   0.1199   0.4367   0.0482
 JNZ  C5    C  CR56  0   0.425  -0.3652  -0.8826   0.0061
 JNZ  C2    C  CR5   0   0.354   1.5420   0.2859   0.0681
 JNZ  N3    N  N     0  -0.288   1.8736  -0.9792   0.0406
 JNZ  N4    N  NR15  0  -0.568   0.7187  -1.6826   0.0130
 JNZ  N1    N  NH2   0  -0.846   2.4670   1.3023   0.1742
 JNZ  H8    H  HCR6  0   0.254  -2.8341   2.0607   0.0542
 JNZ  H7    H  HCR6  0   0.258  -3.6611  -0.2542  -0.0318
 JNZ  H9    H  HCR6  0   0.252  -0.4103   2.5370   0.1092
 JNZ  H6    H  HCR6  0   0.267  -2.1111  -2.1753  -0.0591
 JNZ  HN4   H  HNR5  0   0.409   0.7507  -2.6869  -0.0130
 JNZ  HN1   H  HNH2  0   0.381   2.2274   2.1276  -0.3544
 JNZ  HN1A  H  HNH2  0   0.375   3.4102   1.0123  -0.0378

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
 JNZ  C8   C7    aromatic  1.410  0.020  1.410
 JNZ  C8   C9    aromatic  1.378  0.020  1.378
 JNZ  C7   C6    aromatic  1.377  0.020  1.377
 JNZ  C9   C10   aromatic  1.399  0.020  1.399
 JNZ  C6   C5    aromatic  1.401  0.020  1.401
 JNZ  C10  C5    aromatic  1.406  0.020  1.406
 JNZ  C10  C2    aromatic  1.430  0.020  1.430
 JNZ  C5   N4    aromatic  1.347  0.020  1.347
 JNZ  C2   N3    aromatic  1.308  0.020  1.308
 JNZ  C2   N1    single    1.378  0.020  1.378
 JNZ  N3   N4    aromatic  1.352  0.020  1.352
 JNZ  C8   H8    single    0.930  0.020  1.080
 JNZ  C7   H7    single    0.930  0.020  1.080
 JNZ  C9   H9    single    0.930  0.020  1.080
 JNZ  C6   H6    single    0.930  0.020  1.080
 JNZ  N4   HN4   single    0.860  0.020  1.020
 JNZ  N1   HN1   single    0.890  0.020  1.040
 JNZ  N1   HN1A  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
 JNZ  H8    C8   C9   120.00  3.000
 JNZ  H8    C8   C7   119.18  3.000
 JNZ  C9    C8   C7   120.82  3.000
 JNZ  H7    C7   C6   119.10  3.000
 JNZ  H7    C7   C8   118.83  3.000
 JNZ  C6    C7   C8   122.07  3.000
 JNZ  H9    C9   C10  121.11  3.000
 JNZ  H9    C9   C8   120.66  3.000
 JNZ  C10   C9   C8   118.23  3.000
 JNZ  H6    C6   C5   121.61  3.000
 JNZ  H6    C6   C7   121.47  3.000
 JNZ  C5    C6   C7   116.92  3.000
 JNZ  C2    C10  C5   104.16  3.000
 JNZ  C2    C10  C9   135.52  3.000
 JNZ  C5    C10  C9   120.32  3.000
 JNZ  N4    C5   C10  106.22  3.000
 JNZ  N4    C5   C6   132.14  3.000
 JNZ  C10   C5   C6   121.63  3.000
 JNZ  N1    C2   N3   123.00  3.000
 JNZ  N1    C2   C10  126.20  3.000
 JNZ  N3    C2   C10  110.71  3.000
 JNZ  N4    N3   C2   106.68  3.000
 JNZ  HN4   N4   N3   119.54  3.000
 JNZ  HN4   N4   C5   128.22  3.000
 JNZ  N3    N4   C5   112.23  3.000
 JNZ  HN1A  N1   HN1  110.30  3.000
 JNZ  HN1A  N1   C2   113.52  3.000
 JNZ  HN1   N1   C2   113.80  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
 JNZ  CONST_01  C5    C6   C7   C8     0.00  0.0  0
 JNZ  CONST_02  C5    C10  C9   C8     0.00  0.0  0
 JNZ  CONST_03  C2    C10  C9   C8   180.00  0.0  0
 JNZ  CONST_04  C10   C9   C8   C7     0.00  0.0  0
 JNZ  CONST_05  C10   C5   C6   C7     0.00  0.0  0
 JNZ  CONST_06  N4    C5   C6   C7   180.00  0.0  0
 JNZ  CONST_07  C6    C7   C8   C9     0.00  0.0  0
 JNZ  CONST_08  C6    C5   C10  C9     0.00  0.0  0
 JNZ  CONST_09  N4    C5   C10  C9   180.00  0.0  0
 JNZ  CONST_10  N3    C2   C10  C9   180.00  0.0  0
 JNZ  CONST_11  C2    C10  C5   C6   180.00  0.0  0
 JNZ  CONST_12  N3    N4   C5   C6   180.00  0.0  0
 JNZ  CONST_13  N3    N4   C5   C10    0.00  0.0  0
 JNZ  CONST_14  N4    N3   C2   C10    0.00  0.0  0
 JNZ  CONST_15  N3    C2   C10  C5     0.00  0.0  0
 JNZ  CONST_16  C2    N3   N4   C5     0.00  0.0  0
 JNZ  CONST_17  N4    C5   C10  C2     0.00  0.0  0
 JNZ  CONST_18  N1    C2   C10  C9     0.00  0.0  0
 JNZ  CONST_19  N1    C2   C10  C5   180.00  0.0  0
 JNZ  CONST_20  N1    C2   N3   N4   180.00  0.0  0
 JNZ  CONST_21  H6    C6   C7   C8   180.00  0.0  0
 JNZ  CONST_22  H9    C9   C8   C7   180.00  0.0  0
 JNZ  CONST_23  H7    C7   C8   C9   180.00  0.0  0
 JNZ  CONST_24  H8    C8   C7   C6   180.00  0.0  0
 JNZ  CONST_25  HN4   N4   C5   C6     0.00  0.0  0
 JNZ  CONST_27  HN1A  N1   C2   C10  180.00  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
 JNZ  plan-1  C8    0.020
 JNZ  plan-1  C7    0.020
 JNZ  plan-1  C9    0.020
 JNZ  plan-1  C6    0.020
 JNZ  plan-1  C10   0.020
 JNZ  plan-1  C5    0.020
 JNZ  plan-1  C2    0.020
 JNZ  plan-1  N3    0.020
 JNZ  plan-1  N4    0.020
 JNZ  plan-1  N1    0.020
 JNZ  plan-1  H8    0.020
 JNZ  plan-1  H7    0.020
 JNZ  plan-1  H9    0.020
 JNZ  plan-1  H6    0.020
 JNZ  plan-1  HN4   0.020
 JNZ  plan-2  C2    0.020
 JNZ  plan-2  N1    0.020
 JNZ  plan-2  HN1   0.020
 JNZ  plan-2  HN1A  0.020

