# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 00:00:48 2020
#   Inital geometry file: a 59 line input string
#   Ligand name: 8-hydroxyquinoline-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccnc2c(O)cccc12
#
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
 8HQ  8HQ  '8-hydroxyquinoline-4-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_8HQ
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
 8HQ  OAB  O  O      0  -0.583   2.7743   1.3371  -0.6577
 8HQ  OAA  O  OC    -1  -0.582   3.4849  -0.2494   0.7417
 8HQ  OAC  O  OH1    0  -0.628  -3.5211  -0.5905  -0.1375
 8HQ  CAD  C  CR16   0  -0.381   1.2176  -1.7398  -0.0618
 8HQ  CAE  C  CR16   0  -0.059  -0.0146  -2.4082  -0.1534
 8HQ  CAF  C  CR16   0  -0.372  -2.5241   1.5508  -0.0020
 8HQ  CAG  C  CR16   0  -0.240  -1.3458   2.3201   0.0585
 8HQ  CAH  C  CR6    0   0.021   1.2665  -0.3678  -0.0201
 8HQ  NAI  N  N      0  -0.473  -1.1628  -1.7851  -0.1664
 8HQ  CAK  C  CR6    0   0.332  -2.4310   0.1864  -0.0803
 8HQ  CAL  C  CR16   0  -0.356  -0.1005   1.7506   0.0379
 8HQ  CA0  C  C      0   0.376   2.6339   0.3122   0.0321
 8HQ  CAM  C  CR66   0   0.070   0.0309   0.3419  -0.0401
 8HQ  CAN  C  CR66   0   0.109  -1.1498  -0.4380  -0.0964
 8HQ  HAD  H  HCR6   0   0.263   2.1276  -2.3232  -0.0312
 8HQ  HAE  H  HCR6   0   0.265  -0.0391  -3.4910  -0.2093
 8HQ  HAF  H  HCR6   0   0.263  -3.4934   2.0327   0.0155
 8HQ  HAG  H  HCR6   0   0.257  -1.4370   3.3969   0.1209
 8HQ  HAL  H  HCR6   0   0.252   0.7805   2.3711   0.0754
 8HQ  HOC  H  HOH1   0   0.466  -3.2083  -1.5104  -0.1787

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
 8HQ  OAA  CA0  deloc     1.242  0.020  1.242
 8HQ  OAB  CA0  deloc     1.243  0.020  1.243
 8HQ  OAC  CAK  single    1.340  0.020  1.340
 8HQ  CAD  CAE  aromatic  1.405  0.020  1.405
 8HQ  CAD  CAH  aromatic  1.374  0.020  1.374
 8HQ  CAE  NAI  aromatic  1.306  0.020  1.306
 8HQ  CAF  CAG  aromatic  1.408  0.020  1.408
 8HQ  CAF  CAK  aromatic  1.370  0.020  1.370
 8HQ  CAG  CAL  aromatic  1.370  0.020  1.370
 8HQ  CAH  CAM  aromatic  1.425  0.020  1.425
 8HQ  CAH  CA0  single    1.528  0.020  1.528
 8HQ  NAI  CAN  aromatic  1.349  0.020  1.349
 8HQ  CAK  CAN  aromatic  1.425  0.020  1.425
 8HQ  CAL  CAM  aromatic  1.417  0.020  1.417
 8HQ  CAM  CAN  aromatic  1.416  0.020  1.416
 8HQ  OAC  HOC  single    0.850  0.020  0.980
 8HQ  CAD  HAD  single    0.930  0.020  1.080
 8HQ  CAE  HAE  single    0.930  0.020  1.080
 8HQ  CAF  HAF  single    0.930  0.020  1.080
 8HQ  CAG  HAG  single    0.930  0.020  1.080
 8HQ  CAL  HAL  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
 8HQ  HOC  OAC  CAK  106.77  3.000
 8HQ  HAD  CAD  CAH  120.54  3.000
 8HQ  HAD  CAD  CAE  118.90  3.000
 8HQ  CAH  CAD  CAE  120.56  3.000
 8HQ  HAE  CAE  NAI  117.12  3.000
 8HQ  HAE  CAE  CAD  119.88  3.000
 8HQ  NAI  CAE  CAD  123.00  3.000
 8HQ  HAF  CAF  CAK  120.34  3.000
 8HQ  HAF  CAF  CAG  120.34  3.000
 8HQ  CAK  CAF  CAG  119.32  3.000
 8HQ  HAG  CAG  CAL  119.42  3.000
 8HQ  HAG  CAG  CAF  118.38  3.000
 8HQ  CAL  CAG  CAF  122.20  3.000
 8HQ  CAM  CAH  CA0  123.69  3.000
 8HQ  CA0  CAH  CAD  118.52  3.000
 8HQ  CAM  CAH  CAD  117.79  3.000
 8HQ  CAN  NAI  CAE  117.86  3.000
 8HQ  CAN  CAK  CAF  119.87  3.000
 8HQ  CAN  CAK  OAC  118.48  3.000
 8HQ  CAF  CAK  OAC  121.64  3.000
 8HQ  HAL  CAL  CAM  119.89  3.000
 8HQ  HAL  CAL  CAG  120.21  3.000
 8HQ  CAM  CAL  CAG  119.90  3.000
 8HQ  CAH  CA0  OAA  115.56  3.000
 8HQ  CAH  CA0  OAB  116.67  3.000
 8HQ  OAA  CA0  OAB  127.75  3.000
 8HQ  CAN  CAM  CAL  118.19  3.000
 8HQ  CAN  CAM  CAH  116.69  3.000
 8HQ  CAL  CAM  CAH  125.08  3.000
 8HQ  CAM  CAN  CAK  120.51  3.000
 8HQ  CAM  CAN  NAI  124.06  3.000
 8HQ  CAK  CAN  NAI  115.42  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
 8HQ  CONST_01  CAN  NAI  CAE  CAD    0.00   0.0  0
 8HQ  CONST_02  CAL  CAM  CAH  CAD  180.00   0.0  0
 8HQ  CONST_03  CAN  CAM  CAH  CAD    0.00   0.0  0
 8HQ  CONST_04  CAM  CAH  CAD  CAE    0.00   0.0  0
 8HQ  CONST_05  CAK  CAN  NAI  CAE  180.00   0.0  0
 8HQ  CONST_06  CAM  CAN  NAI  CAE    0.00   0.0  0
 8HQ  CONST_07  CAM  CAL  CAG  CAF    0.00   0.0  0
 8HQ  CONST_08  NAI  CAN  CAK  CAF  180.00   0.0  0
 8HQ  CONST_09  CAM  CAN  CAK  CAF    0.00   0.0  0
 8HQ  CONST_10  CAN  CAK  CAF  CAG    0.00   0.0  0
 8HQ  CONST_11  CAH  CAM  CAL  CAG  180.00   0.0  0
 8HQ  CONST_12  CAN  CAM  CAL  CAG    0.00   0.0  0
 8HQ  CONST_13  NAI  CAE  CAD  CAH    0.00   0.0  0
 8HQ  CONST_14  NAI  CAN  CAM  CAH    0.00   0.0  0
 8HQ  CONST_15  CAK  CAN  CAM  CAH  180.00   0.0  0
 8HQ  CONST_16  CAL  CAM  CAN  NAI  180.00   0.0  0
 8HQ  CONST_17  CAL  CAG  CAF  CAK    0.00   0.0  0
 8HQ  CONST_18  CAL  CAM  CAN  CAK    0.00   0.0  0
 8HQ  CONST_19  CAG  CAF  CAK  OAC  180.00   0.0  0
 8HQ  CONST_20  NAI  CAN  CAK  OAC    0.00   0.0  0
 8HQ  CONST_21  CAM  CAN  CAK  OAC  180.00   0.0  0
 8HQ  CONST_22  CA0  CAH  CAD  CAE  180.00   0.0  0
 8HQ  CONST_23  CA0  CAH  CAM  CAL    0.00   0.0  0
 8HQ  CONST_24  CAN  CAM  CAH  CA0  180.00   0.0  0
 8HQ  CONST_25  HAL  CAL  CAG  CAF  180.00   0.0  0
 8HQ  CONST_26  HAE  CAE  CAD  CAH  180.00   0.0  0
 8HQ  CONST_27  HAD  CAD  CAE  NAI  180.00   0.0  0
 8HQ  CONST_28  HAG  CAG  CAF  CAK  180.00   0.0  0
 8HQ  CONST_29  HAF  CAF  CAG  CAL  180.00   0.0  0
 8HQ  Var_01    CAD  CAH  CA0  OAB  139.41  30.0  3

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
 8HQ  plan-1  OAC  0.020
 8HQ  plan-1  CAD  0.020
 8HQ  plan-1  CAE  0.020
 8HQ  plan-1  CAF  0.020
 8HQ  plan-1  CAG  0.020
 8HQ  plan-1  CAH  0.020
 8HQ  plan-1  NAI  0.020
 8HQ  plan-1  CAK  0.020
 8HQ  plan-1  CAL  0.020
 8HQ  plan-1  CA0  0.020
 8HQ  plan-1  CAM  0.020
 8HQ  plan-1  CAN  0.020
 8HQ  plan-1  HAD  0.020
 8HQ  plan-1  HAE  0.020
 8HQ  plan-1  HAF  0.020
 8HQ  plan-1  HAG  0.020
 8HQ  plan-1  HAL  0.020
 8HQ  plan-2  OAB  0.020
 8HQ  plan-2  OAA  0.020
 8HQ  plan-2  CAH  0.020
 8HQ  plan-2  CA0  0.020

