# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 11:07:33 2020
#   Inital geometry file: a 59 line input string
#   Ligand name: 8-hydroxyquinoline-5-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccc(O)c2ncccc12
#
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
 8XQ  8XQ  '8-hydroxyquinoline-5-carboxylic acid'  ligand  20  14  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_8XQ
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
 8XQ  OAA   O  OC    -1  -0.590   3.3901  -0.8781  -0.3552
 8XQ  OAB   O  O      0  -0.589   2.8798   1.1804   0.3018
 8XQ  CAD   C  CR16   0  -0.316  -0.9646   2.7315  -0.0462
 8XQ  CAE   C  CR16   0  -0.090  -2.2337   2.1322   0.0325
 8XQ  CAF   C  CR16   0  -0.389  -0.4954  -2.2284   0.1027
 8XQ  CAG   C  CR16   0  -0.290   0.8147  -1.7321   0.0277
 8XQ  CAH   C  CR16   0  -0.205   0.1457   1.9348  -0.0494
 8XQ  NAI   N  N      0  -0.417  -2.4094   0.8407   0.0927
 8XQ  CAJ   C  C      0   0.389   2.5847   0.0130  -0.0249
 8XQ  CAK   C  CR6    0   0.301  -1.5608  -1.3667   0.1355
 8XQ  CAL   C  CR6    0  -0.170   1.1114  -0.3904   0.0021
 8XQ  CAM   C  CR66   0   0.068   0.0135   0.5245   0.0248
 8XQ  CAN   C  CR66   0   0.113  -1.3228   0.0376   0.0850
 8XQ  HOAC  H  HOH1   0   0.476  -2.8823  -2.7270   0.2237
 8XQ  HAD   H  HCR6   0   0.264  -0.8787   3.8082  -0.1032
 8XQ  HAE   H  HCR6   0   0.258  -3.1257   2.7507   0.0406
 8XQ  HAF   H  HCR6   0   0.268  -0.6566  -3.3003   0.1344
 8XQ  HAG   H  HCR6   0   0.254   1.6262  -2.4457  -0.0029
 8XQ  HAH   H  HCR6   0   0.274   1.1337   2.3627  -0.1022
 8XQ  OAC   O  OH1    0  -0.608  -2.8394  -1.7638   0.2062

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
 8XQ  OAA  CAJ   deloc     1.246  0.020  1.246
 8XQ  OAB  CAJ   deloc     1.248  0.020  1.248
 8XQ  OAC  CAK   single    1.341  0.020  1.341
 8XQ  CAD  CAE   aromatic  1.406  0.020  1.406
 8XQ  CAD  CAH   aromatic  1.367  0.020  1.367
 8XQ  CAE  NAI   aromatic  1.305  0.020  1.305
 8XQ  CAF  CAG   aromatic  1.403  0.020  1.403
 8XQ  CAF  CAK   aromatic  1.371  0.020  1.371
 8XQ  CAG  CAL   aromatic  1.374  0.020  1.374
 8XQ  CAH  CAM   aromatic  1.418  0.020  1.418
 8XQ  NAI  CAN   aromatic  1.351  0.020  1.351
 8XQ  CAJ  CAL   single    1.528  0.020  1.528
 8XQ  CAK  CAN   aromatic  1.425  0.020  1.425
 8XQ  CAL  CAM   aromatic  1.429  0.020  1.429
 8XQ  CAM  CAN   aromatic  1.424  0.020  1.424
 8XQ  OAC  HOAC  single    0.850  0.020  0.980
 8XQ  CAD  HAD   single    0.930  0.020  1.080
 8XQ  CAE  HAE   single    0.930  0.020  1.080
 8XQ  CAF  HAF   single    0.930  0.020  1.080
 8XQ  CAG  HAG   single    0.930  0.020  1.080
 8XQ  CAH  HAH   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
 8XQ  HAD   CAD  CAH  121.05  3.000
 8XQ  HAD   CAD  CAE  119.93  3.000
 8XQ  CAH   CAD  CAE  119.02  3.000
 8XQ  HAE   CAE  NAI  116.93  3.000
 8XQ  HAE   CAE  CAD  119.96  3.000
 8XQ  NAI   CAE  CAD  123.11  3.000
 8XQ  HAF   CAF  CAK  120.35  3.000
 8XQ  HAF   CAF  CAG  119.35  3.000
 8XQ  CAK   CAF  CAG  120.31  3.000
 8XQ  HAG   CAG  CAL  118.80  3.000
 8XQ  HAG   CAG  CAF  117.96  3.000
 8XQ  CAL   CAG  CAF  123.23  3.000
 8XQ  HAH   CAH  CAM  118.86  3.000
 8XQ  HAH   CAH  CAD  120.89  3.000
 8XQ  CAM   CAH  CAD  120.25  3.000
 8XQ  CAN   NAI  CAE  118.67  3.000
 8XQ  CAL   CAJ  OAB  118.07  3.000
 8XQ  CAL   CAJ  OAA  116.05  3.000
 8XQ  OAB   CAJ  OAA  125.86  3.000
 8XQ  CAN   CAK  CAF  119.27  3.000
 8XQ  CAN   CAK  OAC  116.94  3.000
 8XQ  CAF   CAK  OAC  123.80  3.000
 8XQ  CAM   CAL  CAJ  124.89  3.000
 8XQ  CAM   CAL  CAG  117.31  3.000
 8XQ  CAJ   CAL  CAG  117.80  3.000
 8XQ  CAN   CAM  CAL  120.19  3.000
 8XQ  CAN   CAM  CAH  115.45  3.000
 8XQ  CAL   CAM  CAH  124.33  3.000
 8XQ  CAM   CAN  CAK  119.68  3.000
 8XQ  CAM   CAN  NAI  123.50  3.000
 8XQ  CAK   CAN  NAI  116.82  3.000
 8XQ  HOAC  OAC  CAK  109.83  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
 8XQ  CONST_01  CAN  NAI  CAE  CAD    0.00   0.0  0
 8XQ  CONST_02  CAL  CAM  CAH  CAD  180.00   0.0  0
 8XQ  CONST_03  CAN  CAM  CAH  CAD    0.00   0.0  0
 8XQ  CONST_04  CAM  CAH  CAD  CAE    0.00   0.0  0
 8XQ  CONST_05  CAK  CAN  NAI  CAE  180.00   0.0  0
 8XQ  CONST_06  CAM  CAN  NAI  CAE    0.00   0.0  0
 8XQ  CONST_07  CAM  CAL  CAG  CAF    0.00   0.0  0
 8XQ  CONST_08  NAI  CAN  CAK  CAF  180.00   0.0  0
 8XQ  CONST_09  CAM  CAN  CAK  CAF    0.00   0.0  0
 8XQ  CONST_10  CAN  CAK  CAF  CAG    0.00   0.0  0
 8XQ  CONST_11  CAH  CAM  CAL  CAG  180.00   0.0  0
 8XQ  CONST_12  CAN  CAM  CAL  CAG    0.00   0.0  0
 8XQ  CONST_13  NAI  CAE  CAD  CAH    0.00   0.0  0
 8XQ  CONST_14  NAI  CAN  CAM  CAH    0.00   0.0  0
 8XQ  CONST_15  CAK  CAN  CAM  CAH  180.00   0.0  0
 8XQ  CONST_16  CAL  CAM  CAN  NAI  180.00   0.0  0
 8XQ  CONST_17  CAL  CAG  CAF  CAK    0.00   0.0  0
 8XQ  CONST_18  CAL  CAM  CAN  CAK    0.00   0.0  0
 8XQ  CONST_19  CAG  CAF  CAK  OAC  180.00   0.0  0
 8XQ  CONST_20  NAI  CAN  CAK  OAC    0.00   0.0  0
 8XQ  CONST_21  CAM  CAN  CAK  OAC  180.00   0.0  0
 8XQ  CONST_22  CAJ  CAL  CAG  CAF  180.00   0.0  0
 8XQ  CONST_23  CAJ  CAL  CAM  CAH    0.00   0.0  0
 8XQ  CONST_24  CAN  CAM  CAL  CAJ  180.00   0.0  0
 8XQ  CONST_25  HAH  CAH  CAD  CAE  180.00   0.0  0
 8XQ  CONST_26  HAE  CAE  CAD  CAH  180.00   0.0  0
 8XQ  CONST_27  HAD  CAD  CAE  NAI  180.00   0.0  0
 8XQ  CONST_28  HAG  CAG  CAF  CAK  180.00   0.0  0
 8XQ  CONST_29  HAF  CAF  CAG  CAL  180.00   0.0  0
 8XQ  Var_01    CAG  CAL  CAJ  OAA   17.32  30.0  2

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
 8XQ  plan-1  CAD  0.020
 8XQ  plan-1  CAE  0.020
 8XQ  plan-1  CAF  0.020
 8XQ  plan-1  CAG  0.020
 8XQ  plan-1  CAH  0.020
 8XQ  plan-1  NAI  0.020
 8XQ  plan-1  CAJ  0.020
 8XQ  plan-1  CAK  0.020
 8XQ  plan-1  CAL  0.020
 8XQ  plan-1  CAM  0.020
 8XQ  plan-1  CAN  0.020
 8XQ  plan-1  HAD  0.020
 8XQ  plan-1  HAE  0.020
 8XQ  plan-1  HAF  0.020
 8XQ  plan-1  HAG  0.020
 8XQ  plan-1  HAH  0.020
 8XQ  plan-1  OAC  0.020
 8XQ  plan-2  OAA  0.020
 8XQ  plan-2  OAB  0.020
 8XQ  plan-2  CAJ  0.020
 8XQ  plan-2  CAL  0.020

