# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 15:56:45 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  21  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  OH1   0  -0.599   3.4669  -0.8980   0.0752
 8XQ  OAB   O  O     0  -0.448   2.9005   1.2147  -0.3056
 8XQ  CAD   C  CR16  0  -0.319  -1.0483   2.6157   0.0665
 8XQ  CAE   C  CR16  0  -0.054  -2.2850   1.9500   0.1016
 8XQ  CAF   C  CR16  0  -0.360  -0.3501  -2.3278   0.0607
 8XQ  CAG   C  CR16  0  -0.261   0.9350  -1.7794   0.0144
 8XQ  CAH   C  CR16  0  -0.200   0.1112   1.8902   0.0250
 8XQ  NAI   N  N     0  -0.468  -2.3729   0.6476   0.1047
 8XQ  CAJ   C  C     0   0.518   2.5700   0.0689  -0.0971
 8XQ  CAK   C  CR6   0   0.351  -1.4378  -1.4920   0.0850
 8XQ  CAL   C  CR6   0  -0.152   1.1783  -0.4190  -0.0131
 8XQ  CAM   C  CR66  0   0.111   0.0606   0.4737   0.0169
 8XQ  CAN   C  CR66  0   0.124  -1.2395  -0.0789   0.0673
 8XQ  HOAA  H  HOH1  0   0.487   4.3583  -0.5298  -0.0116
 8XQ  HOAC  H  HOH1  0   0.474  -3.2768  -1.1926   0.1400
 8XQ  HAD   H  HCR6  0   0.279  -1.0209   3.6963   0.0739
 8XQ  HAE   H  HCR6  0   0.277  -3.2115   2.5118   0.1309
 8XQ  HAF   H  HCR6  0   0.279  -0.4805  -3.4016   0.0740
 8XQ  HAG   H  HCR6  0   0.281   1.7617  -2.4744  -0.0086
 8XQ  HAH   H  HCR6  0   0.284   1.0572   2.4048  -0.0023
 8XQ  OAC   O  OH1   0  -0.603  -2.6776  -1.9613   0.1271

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   single    1.330  0.020  1.330
 8XQ  OAB  CAJ   double    1.211  0.020  1.211
 8XQ  OAC  CAK   single    1.326  0.020  1.326
 8XQ  CAD  CAE   aromatic  1.405  0.020  1.405
 8XQ  CAD  CAH   aromatic  1.368  0.020  1.368
 8XQ  CAE  NAI   aromatic  1.305  0.020  1.305
 8XQ  CAF  CAG   aromatic  1.398  0.020  1.398
 8XQ  CAF  CAK   aromatic  1.372  0.020  1.372
 8XQ  CAG  CAL   aromatic  1.382  0.020  1.382
 8XQ  CAH  CAM   aromatic  1.417  0.020  1.417
 8XQ  NAI  CAN   aromatic  1.347  0.020  1.347
 8XQ  CAJ  CAL   single    1.477  0.020  1.477
 8XQ  CAK  CAN   aromatic  1.427  0.020  1.427
 8XQ  CAL  CAM   aromatic  1.431  0.020  1.431
 8XQ  CAM  CAN   aromatic  1.414  0.020  1.414
 8XQ  OAA  HOAA  single    0.850  0.020  0.980
 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  HOAA  OAA  CAJ  109.43  3.000
 8XQ  HAD   CAD  CAH  120.58  3.000
 8XQ  HAD   CAD  CAE  119.73  3.000
 8XQ  CAH   CAD  CAE  119.70  3.000
 8XQ  HAE   CAE  NAI  117.36  3.000
 8XQ  HAE   CAE  CAD  120.49  3.000
 8XQ  NAI   CAE  CAD  122.15  3.000
 8XQ  HAF   CAF  CAK  120.59  3.000
 8XQ  HAF   CAF  CAG  120.04  3.000
 8XQ  CAK   CAF  CAG  119.37  3.000
 8XQ  HAG   CAG  CAL  119.87  3.000
 8XQ  HAG   CAG  CAF  116.86  3.000
 8XQ  CAL   CAG  CAF  123.27  3.000
 8XQ  HAH   CAH  CAM  120.57  3.000
 8XQ  HAH   CAH  CAD  119.45  3.000
 8XQ  CAM   CAH  CAD  119.98  3.000
 8XQ  CAN   NAI  CAE  118.78  3.000
 8XQ  CAL   CAJ  OAB  125.43  3.000
 8XQ  CAL   CAJ  OAA  112.82  3.000
 8XQ  OAB   CAJ  OAA  121.75  3.000
 8XQ  CAN   CAK  CAF  119.53  3.000
 8XQ  CAN   CAK  OAC  118.73  3.000
 8XQ  CAF   CAK  OAC  121.74  3.000
 8XQ  CAM   CAL  CAJ  122.08  3.000
 8XQ  CAM   CAL  CAG  118.43  3.000
 8XQ  CAJ   CAL  CAG  119.48  3.000
 8XQ  CAN   CAM  CAL  118.38  3.000
 8XQ  CAN   CAM  CAH  115.05  3.000
 8XQ  CAL   CAM  CAH  126.57  3.000
 8XQ  CAM   CAN  CAK  121.02  3.000
 8XQ  CAM   CAN  NAI  124.34  3.000
 8XQ  CAK   CAN  NAI  114.64  3.000
 8XQ  HOAC  OAC  CAK  107.22  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  CONST_30  HOAA  OAA  CAJ  CAL  180.00   0.0  0
 8XQ  Var_01    CAG   CAL  CAJ  OAA  -10.01  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
 8XQ  plan-2  HOAA  0.020

