# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 08:55:53 2020
#   Inital geometry file: a 52 line input string
#   Ligand name: quinolin-8-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1cccc2cccnc12
#
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
 Q8A  Q8A  'quinolin-8-amine         '  ligand  19  11  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_Q8A
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
 Q8A  NAA   N  NH2   0  -0.844   1.7327   2.0408  -0.1706
 Q8A  CAB   C  CR16  0  -0.330  -2.6667  -0.2328   0.0081
 Q8A  CAC   C  CR16  0  -0.250   1.9205  -1.6453  -0.0104
 Q8A  CAD   C  CR16  0  -0.080  -2.1751   1.0875  -0.0214
 Q8A  CAE   C  CR16  0  -0.354   2.3181  -0.2985  -0.0497
 Q8A  CAF   C  CR16  0  -0.193  -1.7713  -1.2649   0.0160
 Q8A  CAG   C  CR16  0  -0.356   0.5985  -2.0041   0.0067
 Q8A  NAH   N  N     0  -0.433  -0.9020   1.3800  -0.0482
 Q8A  CAI   C  CR6   0   0.273   1.3860   0.7222  -0.0750
 Q8A  CAJ   C  CR66  0   0.083  -0.3850  -0.9911  -0.0087
 Q8A  CAK   C  CR66  0   0.156  -0.0029   0.3721  -0.0461
 Q8A  HNAA  H  HNH2  0   0.383   2.6608   2.2888   0.1297
 Q8A  HNAB  H  HNH2  0   0.381   1.0235   2.6993   0.1079
 Q8A  HAC   H  HCR6  0   0.256   2.6866  -2.4099   0.0074
 Q8A  HAD   H  HCR6  0   0.262  -2.8707   1.9198  -0.0214
 Q8A  HAE   H  HCR6  0   0.257   3.3743  -0.0573  -0.0634
 Q8A  HAF   H  HCR6  0   0.270  -2.1099  -2.2938   0.0427
 Q8A  HAG   H  HCR6  0   0.249   0.2992  -3.0440   0.0365
 Q8A  HAB   H  HCR6  0   0.270  -3.7332  -0.4095   0.0266

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
 Q8A  NAA  CAI   single    1.367  0.020  1.367
 Q8A  CAB  CAD   aromatic  1.409  0.020  1.409
 Q8A  CAB  CAF   aromatic  1.366  0.020  1.366
 Q8A  CAC  CAE   aromatic  1.405  0.020  1.405
 Q8A  CAC  CAG   aromatic  1.370  0.020  1.370
 Q8A  CAD  NAH   aromatic  1.307  0.020  1.307
 Q8A  CAE  CAI   aromatic  1.383  0.020  1.383
 Q8A  CAF  CAJ   aromatic  1.413  0.020  1.413
 Q8A  CAG  CAJ   aromatic  1.412  0.020  1.412
 Q8A  NAH  CAK   aromatic  1.351  0.020  1.351
 Q8A  CAI  CAK   aromatic  1.433  0.020  1.433
 Q8A  CAJ  CAK   aromatic  1.416  0.020  1.416
 Q8A  NAA  HNAA  single    0.890  0.020  1.040
 Q8A  NAA  HNAB  single    0.890  0.020  1.040
 Q8A  CAB  HAB   single    0.930  0.020  1.080
 Q8A  CAC  HAC   single    0.930  0.020  1.080
 Q8A  CAD  HAD   single    0.930  0.020  1.080
 Q8A  CAE  HAE   single    0.930  0.020  1.080
 Q8A  CAF  HAF   single    0.930  0.020  1.080
 Q8A  CAG  HAG   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
 Q8A  HNAB  NAA  HNAA  113.94  3.000
 Q8A  HNAB  NAA  CAI   115.64  3.000
 Q8A  HNAA  NAA  CAI   116.79  3.000
 Q8A  HAB   CAB  CAF   121.52  3.000
 Q8A  HAB   CAB  CAD   119.84  3.000
 Q8A  CAF   CAB  CAD   118.64  3.000
 Q8A  HAC   CAC  CAG   119.85  3.000
 Q8A  HAC   CAC  CAE   118.51  3.000
 Q8A  CAG   CAC  CAE   121.64  3.000
 Q8A  HAD   CAD  NAH   116.94  3.000
 Q8A  HAD   CAD  CAB   119.69  3.000
 Q8A  NAH   CAD  CAB   123.37  3.000
 Q8A  HAE   CAE  CAI   119.52  3.000
 Q8A  HAE   CAE  CAC   119.32  3.000
 Q8A  CAI   CAE  CAC   121.16  3.000
 Q8A  HAF   CAF  CAJ   119.40  3.000
 Q8A  HAF   CAF  CAB   120.84  3.000
 Q8A  CAJ   CAF  CAB   119.76  3.000
 Q8A  HAG   CAG  CAJ   119.80  3.000
 Q8A  HAG   CAG  CAC   121.24  3.000
 Q8A  CAJ   CAG  CAC   118.96  3.000
 Q8A  CAK   NAH  CAD   118.79  3.000
 Q8A  CAK   CAI  CAE   118.22  3.000
 Q8A  CAK   CAI  NAA   118.89  3.000
 Q8A  CAE   CAI  NAA   122.85  3.000
 Q8A  CAK   CAJ  CAG   120.20  3.000
 Q8A  CAK   CAJ  CAF   116.84  3.000
 Q8A  CAG   CAJ  CAF   122.96  3.000
 Q8A  CAJ   CAK  CAI   119.82  3.000
 Q8A  CAJ   CAK  NAH   122.60  3.000
 Q8A  CAI   CAK  NAH   117.58  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
 Q8A  CONST_01  CAK  NAH  CAD  CAB    0.00  0.0  0
 Q8A  CONST_02  CAG  CAJ  CAF  CAB  180.00  0.0  0
 Q8A  CONST_03  CAK  CAJ  CAF  CAB    0.00  0.0  0
 Q8A  CONST_04  CAK  CAI  CAE  CAC    0.00  0.0  0
 Q8A  CONST_05  CAF  CAJ  CAG  CAC  180.00  0.0  0
 Q8A  CONST_06  CAK  CAJ  CAG  CAC    0.00  0.0  0
 Q8A  CONST_07  CAJ  CAF  CAB  CAD    0.00  0.0  0
 Q8A  CONST_08  CAI  CAK  NAH  CAD  180.00  0.0  0
 Q8A  CONST_09  CAJ  CAK  NAH  CAD    0.00  0.0  0
 Q8A  CONST_10  CAJ  CAG  CAC  CAE    0.00  0.0  0
 Q8A  CONST_11  NAH  CAK  CAI  CAE  180.00  0.0  0
 Q8A  CONST_12  CAJ  CAK  CAI  CAE    0.00  0.0  0
 Q8A  CONST_13  NAH  CAD  CAB  CAF    0.00  0.0  0
 Q8A  CONST_14  NAH  CAK  CAJ  CAF    0.00  0.0  0
 Q8A  CONST_15  CAI  CAK  CAJ  CAF  180.00  0.0  0
 Q8A  CONST_16  CAI  CAE  CAC  CAG    0.00  0.0  0
 Q8A  CONST_17  NAH  CAK  CAJ  CAG  180.00  0.0  0
 Q8A  CONST_18  CAI  CAK  CAJ  CAG    0.00  0.0  0
 Q8A  CONST_19  CAC  CAE  CAI  NAA  180.00  0.0  0
 Q8A  CONST_20  NAH  CAK  CAI  NAA    0.00  0.0  0
 Q8A  CONST_21  CAJ  CAK  CAI  NAA  180.00  0.0  0
 Q8A  CONST_22  HAF  CAF  CAB  CAD  180.00  0.0  0
 Q8A  CONST_23  HAG  CAG  CAC  CAE  180.00  0.0  0
 Q8A  CONST_24  HAD  CAD  CAB  CAF  180.00  0.0  0
 Q8A  CONST_25  HAE  CAE  CAC  CAG  180.00  0.0  0
 Q8A  CONST_26  HAB  CAB  CAD  NAH  180.00  0.0  0
 Q8A  CONST_27  HAC  CAC  CAE  CAI  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
 Q8A  plan-1  NAA   0.020
 Q8A  plan-1  CAB   0.020
 Q8A  plan-1  CAC   0.020
 Q8A  plan-1  CAD   0.020
 Q8A  plan-1  CAE   0.020
 Q8A  plan-1  CAF   0.020
 Q8A  plan-1  CAG   0.020
 Q8A  plan-1  NAH   0.020
 Q8A  plan-1  CAI   0.020
 Q8A  plan-1  CAJ   0.020
 Q8A  plan-1  CAK   0.020
 Q8A  plan-1  HAC   0.020
 Q8A  plan-1  HAD   0.020
 Q8A  plan-1  HAE   0.020
 Q8A  plan-1  HAF   0.020
 Q8A  plan-1  HAG   0.020
 Q8A  plan-1  HAB   0.020
 Q8A  plan-2  NAA   0.020
 Q8A  plan-2  CAI   0.020
 Q8A  plan-2  HNAA  0.020
 Q8A  plan-2  HNAB  0.020

