# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 10:37:48 2020
#   Inital geometry file: a 47 line input string
#   Ligand name: 1H-indazol-6-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ccc2cn[nH]c2c1
#
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
 6AI  6AI  '1H-indazol-6-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 OK
;

data_comp_6AI
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
 6AI  NAA   N  NH2   0  -0.861   3.1856  -0.6408  -0.1790
 6AI  CAB   C  CR16  0  -0.333   1.6167   1.1857  -0.0753
 6AI  CAC   C  CR16  0  -0.312   0.3392   1.6813  -0.0392
 6AI  CAD   C  CR15  0  -0.127  -2.1538   0.8642   0.0259
 6AI  CAE   C  CR16  0  -0.394   0.8285  -1.1200  -0.0541
 6AI  NAF   N  N     0  -0.246  -2.6926  -0.3279   0.0405
 6AI  NAG   N  NR15  0  -0.558  -1.6764  -1.2041   0.0123
 6AI  CAH   C  CR6   0   0.308   1.8793  -0.2146  -0.0850
 6AI  CAI   C  CR56  0  -0.120  -0.7366   0.7821  -0.0129
 6AI  CAJ   C  CR56  0   0.435  -0.4679  -0.5978  -0.0212
 6AI  HNAA  H  HNH2  0   0.380   3.8820   0.0008   0.1635
 6AI  HNAB  H  HNH2  0   0.380   3.3669  -1.5861   0.1177
 6AI  HAC   H  HCR6  0   0.254   0.1707   2.7507  -0.0311
 6AI  HAD   H  HCR5  0   0.262  -2.7749   1.7473   0.0439
 6AI  HAE   H  HCR6  0   0.263   1.0069  -2.1881  -0.0560
 6AI  HNAG  H  HNR5  0   0.410  -1.8727  -2.1909   0.0169
 6AI  HAB   H  HCR6  0   0.258   2.4571   1.8687  -0.0974

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
 6AI  NAA  CAH   single    1.377  0.020  1.377
 6AI  CAB  CAC   aromatic  1.371  0.020  1.371
 6AI  CAB  CAH   aromatic  1.425  0.020  1.425
 6AI  CAC  CAI   aromatic  1.402  0.020  1.402
 6AI  CAD  NAF   aromatic  1.308  0.020  1.308
 6AI  CAD  CAI   aromatic  1.420  0.020  1.420
 6AI  CAE  CAH   aromatic  1.387  0.020  1.387
 6AI  CAE  CAJ   aromatic  1.398  0.020  1.398
 6AI  NAF  NAG   aromatic  1.342  0.020  1.342
 6AI  NAG  CAJ   aromatic  1.352  0.020  1.352
 6AI  CAI  CAJ   aromatic  1.406  0.020  1.406
 6AI  NAA  HNAA  single    0.890  0.020  1.040
 6AI  NAA  HNAB  single    0.890  0.020  1.040
 6AI  CAB  HAB   single    0.930  0.020  1.080
 6AI  CAC  HAC   single    0.930  0.020  1.080
 6AI  CAD  HAD   single    0.930  0.020  1.080
 6AI  CAE  HAE   single    0.930  0.020  1.080
 6AI  NAG  HNAG  single    0.860  0.020  1.020

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
 6AI  HNAB  NAA  HNAA  111.92  3.000
 6AI  HNAB  NAA  CAH   116.17  3.000
 6AI  HNAA  NAA  CAH   115.82  3.000
 6AI  HAB   CAB  CAH   118.47  3.000
 6AI  HAB   CAB  CAC   119.71  3.000
 6AI  CAH   CAB  CAC   121.82  3.000
 6AI  HAC   CAC  CAI   120.92  3.000
 6AI  HAC   CAC  CAB   120.16  3.000
 6AI  CAI   CAC  CAB   118.92  3.000
 6AI  HAD   CAD  CAI   128.45  3.000
 6AI  HAD   CAD  NAF   120.54  3.000
 6AI  CAI   CAD  NAF   111.02  3.000
 6AI  HAE   CAE  CAJ   121.41  3.000
 6AI  HAE   CAE  CAH   121.25  3.000
 6AI  CAJ   CAE  CAH   117.33  3.000
 6AI  NAG   NAF  CAD   106.43  3.000
 6AI  HNAG  NAG  CAJ   127.88  3.000
 6AI  HNAG  NAG  NAF   119.51  3.000
 6AI  CAJ   NAG  NAF   112.61  3.000
 6AI  CAE   CAH  CAB   120.10  3.000
 6AI  CAE   CAH  NAA   121.20  3.000
 6AI  CAB   CAH  NAA   118.65  3.000
 6AI  CAJ   CAI  CAD   104.34  3.000
 6AI  CAJ   CAI  CAC   118.86  3.000
 6AI  CAD   CAI  CAC   136.81  3.000
 6AI  CAI   CAJ  NAG   105.61  3.000
 6AI  CAI   CAJ  CAE   122.96  3.000
 6AI  NAG   CAJ  CAE   131.43  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
 6AI  CONST_01  CAD   CAI  CAC  CAB  180.00  0.0  0
 6AI  CONST_02  CAJ   CAI  CAC  CAB    0.00  0.0  0
 6AI  CONST_03  CAJ   CAE  CAH  CAB    0.00  0.0  0
 6AI  CONST_04  CAE   CAH  CAB  CAC    0.00  0.0  0
 6AI  CONST_05  NAF   CAD  CAI  CAC  180.00  0.0  0
 6AI  CONST_06  CAE   CAJ  CAI  CAC    0.00  0.0  0
 6AI  CONST_07  NAG   CAJ  CAI  CAC  180.00  0.0  0
 6AI  CONST_08  CAJ   NAG  NAF  CAD    0.00  0.0  0
 6AI  CONST_09  CAE   CAJ  CAI  CAD  180.00  0.0  0
 6AI  CONST_10  NAG   CAJ  CAI  CAD    0.00  0.0  0
 6AI  CONST_11  NAF   NAG  CAJ  CAE  180.00  0.0  0
 6AI  CONST_12  CAJ   CAI  CAD  NAF    0.00  0.0  0
 6AI  CONST_13  CAI   CAJ  NAG  NAF    0.00  0.0  0
 6AI  CONST_14  CAI   CAD  NAF  NAG    0.00  0.0  0
 6AI  CONST_15  CAH   CAE  CAJ  NAG  180.00  0.0  0
 6AI  CONST_16  CAI   CAC  CAB  CAH    0.00  0.0  0
 6AI  CONST_17  CAI   CAJ  CAE  CAH    0.00  0.0  0
 6AI  CONST_18  CAC   CAB  CAH  NAA  180.00  0.0  0
 6AI  CONST_19  CAJ   CAE  CAH  NAA  180.00  0.0  0
 6AI  CONST_20  HAE   CAE  CAH  CAB  180.00  0.0  0
 6AI  CONST_21  HAD   CAD  CAI  CAC    0.00  0.0  0
 6AI  CONST_22  HNAG  NAG  NAF  CAD  180.00  0.0  0
 6AI  CONST_23  HAC   CAC  CAI  CAD    0.00  0.0  0
 6AI  CONST_24  HAB   CAB  CAH  CAE  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
 6AI  plan-1  NAA   0.020
 6AI  plan-1  CAB   0.020
 6AI  plan-1  CAC   0.020
 6AI  plan-1  CAD   0.020
 6AI  plan-1  CAE   0.020
 6AI  plan-1  NAF   0.020
 6AI  plan-1  NAG   0.020
 6AI  plan-1  CAH   0.020
 6AI  plan-1  CAI   0.020
 6AI  plan-1  CAJ   0.020
 6AI  plan-1  HAC   0.020
 6AI  plan-1  HAD   0.020
 6AI  plan-1  HAE   0.020
 6AI  plan-1  HNAG  0.020
 6AI  plan-1  HAB   0.020
 6AI  plan-2  NAA   0.020
 6AI  plan-2  CAH   0.020
 6AI  plan-2  HNAA  0.020
 6AI  plan-2  HNAB  0.020

