# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 09:29:27 2022
#   Inital geometry file: a 50 line input string
#   Ligand name: quinolin-8-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1cccc2cccnc12
#
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
 HQY  HQY  'quinolin-8-ol            '  ligand  18  11  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HQY
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
 HQY  OAA   O  OH1   0  -0.623   1.7907   1.9688  -0.1636
 HQY  CAD   C  CR16  0  -0.334  -2.6495  -0.1199  -0.0302
 HQY  CAE   C  CR16  0  -0.061  -2.1136   1.1827  -0.1006
 HQY  CAF   C  CR16  0  -0.184  -1.7962  -1.1871   0.0179
 HQY  CAG   C  CR16  0  -0.247   1.8946  -1.6697   0.0168
 HQY  NAH   N  N     0  -0.460  -0.8303   1.4267  -0.1219
 HQY  CAI   C  CR16  0  -0.345   0.5642  -1.9948   0.0420
 HQY  CAJ   C  CR6   0   0.333   1.4114   0.6871  -0.0984
 HQY  CAK   C  CR16  0  -0.368   2.3302  -0.3312  -0.0532
 HQY  CAL   C  CR66  0   0.090  -0.4009  -0.9645  -0.0036
 HQY  CAM   C  CR66  0   0.119   0.0215   0.3810  -0.0746
 HQY  HOAA  H  HOH1  0   0.469   0.9834   2.5091  -0.1867
 HQY  HAE   H  HCR6  0   0.271  -2.7793   2.0376  -0.1398
 HQY  HAF   H  HCR6  0   0.276  -2.1759  -2.2000   0.0731
 HQY  HAG   H  HCR6  0   0.264   2.6402  -2.4530   0.0515
 HQY  HAI   H  HCR6  0   0.257   0.2440  -3.0273   0.0971
 HQY  HAK   H  HCR6  0   0.268   3.3892  -0.1073  -0.0711
 HQY  HAD   H  HCR6  0   0.275  -3.7219  -0.2559  -0.0152

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
 HQY  OAA  CAJ   single    1.338  0.020  1.338
 HQY  CAD  CAE   aromatic  1.410  0.020  1.410
 HQY  CAD  CAF   aromatic  1.367  0.020  1.367
 HQY  CAE  NAH   aromatic  1.306  0.020  1.306
 HQY  CAF  CAL   aromatic  1.413  0.020  1.413
 HQY  CAG  CAI   aromatic  1.370  0.020  1.370
 HQY  CAG  CAK   aromatic  1.409  0.020  1.409
 HQY  NAH  CAM   aromatic  1.350  0.020  1.350
 HQY  CAI  CAL   aromatic  1.412  0.020  1.412
 HQY  CAJ  CAK   aromatic  1.372  0.020  1.372
 HQY  CAJ  CAM   aromatic  1.423  0.020  1.423
 HQY  CAL  CAM   aromatic  1.412  0.020  1.412
 HQY  OAA  HOAA  single    0.850  0.020  0.980
 HQY  CAD  HAD   single    0.930  0.020  1.080
 HQY  CAE  HAE   single    0.930  0.020  1.080
 HQY  CAF  HAF   single    0.930  0.020  1.080
 HQY  CAG  HAG   single    0.930  0.020  1.080
 HQY  CAI  HAI   single    0.930  0.020  1.080
 HQY  CAK  HAK   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
 HQY  HOAA  OAA  CAJ  107.35  3.000
 HQY  HAD   CAD  CAF  121.36  3.000
 HQY  HAD   CAD  CAE  119.59  3.000
 HQY  CAF   CAD  CAE  119.05  3.000
 HQY  HAE   CAE  NAH  117.08  3.000
 HQY  HAE   CAE  CAD  119.79  3.000
 HQY  NAH   CAE  CAD  123.13  3.000
 HQY  HAF   CAF  CAL  119.62  3.000
 HQY  HAF   CAF  CAD  120.86  3.000
 HQY  CAL   CAF  CAD  119.52  3.000
 HQY  HAG   CAG  CAK  118.44  3.000
 HQY  HAG   CAG  CAI  119.79  3.000
 HQY  CAK   CAG  CAI  121.77  3.000
 HQY  CAM   NAH  CAE  118.34  3.000
 HQY  HAI   CAI  CAL  119.69  3.000
 HQY  HAI   CAI  CAG  120.97  3.000
 HQY  CAL   CAI  CAG  119.33  3.000
 HQY  CAM   CAJ  CAK  119.58  3.000
 HQY  CAM   CAJ  OAA  118.91  3.000
 HQY  CAK   CAJ  OAA  121.50  3.000
 HQY  HAK   CAK  CAJ  120.06  3.000
 HQY  HAK   CAK  CAG  119.98  3.000
 HQY  CAJ   CAK  CAG  119.97  3.000
 HQY  CAM   CAL  CAI  119.49  3.000
 HQY  CAM   CAL  CAF  116.50  3.000
 HQY  CAI   CAL  CAF  124.00  3.000
 HQY  CAL   CAM  CAJ  119.85  3.000
 HQY  CAL   CAM  NAH  123.46  3.000
 HQY  CAJ   CAM  NAH  116.69  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
 HQY  CONST_01  CAM  NAH  CAE  CAD    0.00  0.0  0
 HQY  CONST_02  CAI  CAL  CAF  CAD  180.00  0.0  0
 HQY  CONST_03  CAM  CAL  CAF  CAD    0.00  0.0  0
 HQY  CONST_04  CAL  CAF  CAD  CAE    0.00  0.0  0
 HQY  CONST_05  CAJ  CAM  NAH  CAE  180.00  0.0  0
 HQY  CONST_06  CAL  CAM  NAH  CAE    0.00  0.0  0
 HQY  CONST_07  NAH  CAE  CAD  CAF    0.00  0.0  0
 HQY  CONST_08  CAG  CAI  CAL  CAF  180.00  0.0  0
 HQY  CONST_09  NAH  CAM  CAL  CAF    0.00  0.0  0
 HQY  CONST_10  CAJ  CAM  CAL  CAF  180.00  0.0  0
 HQY  CONST_11  CAM  CAL  CAI  CAG    0.00  0.0  0
 HQY  CONST_12  CAM  CAJ  CAK  CAG    0.00  0.0  0
 HQY  CONST_13  CAK  CAJ  CAM  NAH  180.00  0.0  0
 HQY  CONST_14  CAI  CAL  CAM  NAH  180.00  0.0  0
 HQY  CONST_15  CAJ  CAK  CAG  CAI    0.00  0.0  0
 HQY  CONST_16  CAJ  CAM  CAL  CAI    0.00  0.0  0
 HQY  CONST_17  CAL  CAI  CAG  CAK    0.00  0.0  0
 HQY  CONST_18  CAL  CAM  CAJ  CAK    0.00  0.0  0
 HQY  CONST_19  CAG  CAK  CAJ  OAA  180.00  0.0  0
 HQY  CONST_20  NAH  CAM  CAJ  OAA    0.00  0.0  0
 HQY  CONST_21  CAL  CAM  CAJ  OAA  180.00  0.0  0
 HQY  CONST_22  HAF  CAF  CAD  CAE  180.00  0.0  0
 HQY  CONST_23  HAE  CAE  CAD  CAF  180.00  0.0  0
 HQY  CONST_24  HAI  CAI  CAL  CAF    0.00  0.0  0
 HQY  CONST_25  HAD  CAD  CAE  NAH  180.00  0.0  0
 HQY  CONST_26  HAK  CAK  CAG  CAI  180.00  0.0  0
 HQY  CONST_27  HAG  CAG  CAK  CAJ  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
 HQY  plan-1  OAA  0.020
 HQY  plan-1  CAD  0.020
 HQY  plan-1  CAE  0.020
 HQY  plan-1  CAF  0.020
 HQY  plan-1  CAG  0.020
 HQY  plan-1  NAH  0.020
 HQY  plan-1  CAI  0.020
 HQY  plan-1  CAJ  0.020
 HQY  plan-1  CAK  0.020
 HQY  plan-1  CAL  0.020
 HQY  plan-1  CAM  0.020
 HQY  plan-1  HAE  0.020
 HQY  plan-1  HAF  0.020
 HQY  plan-1  HAG  0.020
 HQY  plan-1  HAI  0.020
 HQY  plan-1  HAK  0.020
 HQY  plan-1  HAD  0.020

