# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 20:34:40 2020
#   Inital geometry file: a 61 line input string
#   Ligand name: 4,8-dihydroxyquinoline-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1cc(O)c2cccc(O)c2n1
#
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
 4KL  4KL  '4,8-dihydroxyquinoline-2-carboxylic acid'  ligand  21  15  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_4KL
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
 4KL  OAL  O  OH1    0  -0.603   0.5170  -3.1129  -0.2054
 4KL  CAJ  C  C      0   0.432   0.1755  -1.8257  -0.1148
 4KL  CAI  C  C1     0  -0.465  -1.1229  -1.3799  -0.0842
 4KL  CAH  C  C      0   0.044  -1.3913  -0.0002   0.0089
 4KL  CAM  C  C      0   0.392  -2.8449   0.4870   0.0389
 4KL  OAN  O  OC    -1  -0.584  -3.0175   1.7130   0.1022
 4KL  OAO  O  O      0  -0.583  -3.7130  -0.4053  -0.0026
 4KL  NAG  N  N      0  -0.495  -0.4345   0.8934   0.0733
 4KL  CAD  C  CR6    0   0.097   0.8435   0.4676   0.0497
 4KL  CAE  C  CR6    0   0.012   1.2354  -0.8819  -0.0451
 4KL  CAF  C  CR16   0  -0.332   2.6074  -1.2151  -0.0638
 4KL  CAA  C  CR16   0  -0.248   3.5397  -0.2129   0.0137
 4KL  CAB  C  CR16   0  -0.369   3.1680   1.1421   0.1110
 4KL  CAC  C  CR6    0   0.325   1.8392   1.4828   0.1286
 4KL  OAK  O  OH1    0  -0.627   1.4343   2.7555   0.2184
 4KL  H1   H  HOH1   0   0.484  -0.2686  -3.6718  -0.2493
 4KL  H2   H  H      0   0.274  -1.9486  -2.0775  -0.1319
 4KL  H4   H  HCR6   0   0.255   2.9215  -2.2468  -0.1387
 4KL  H5   H  HCR6   0   0.259   4.5933  -0.4596  -0.0005
 4KL  H6   H  HCR6   0   0.264   3.9278   1.9108   0.1702
 4KL  H7   H  HOH1   0   0.465   0.4600   2.7341   0.2101

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
 4KL  OAO  CAM  deloc     1.246  0.020  1.246
 4KL  OAN  CAM  deloc     1.240  0.020  1.240
 4KL  CAM  CAH  single    1.533  0.020  1.533
 4KL  OAK  CAC  single    1.339  0.020  1.339
 4KL  NAG  CAH  aromatic  1.311  0.020  1.311
 4KL  NAG  CAD  aromatic  1.347  0.020  1.347
 4KL  CAH  CAI  aromatic  1.409  0.020  1.409
 4KL  CAC  CAD  aromatic  1.424  0.020  1.424
 4KL  CAC  CAB  aromatic  1.372  0.020  1.372
 4KL  CAD  CAE  aromatic  1.409  0.020  1.409
 4KL  CAB  CAA  aromatic  1.408  0.020  1.408
 4KL  CAI  CAJ  aromatic  1.373  0.020  1.373
 4KL  CAE  CAJ  aromatic  1.421  0.020  1.421
 4KL  CAE  CAF  aromatic  1.412  0.020  1.412
 4KL  CAA  CAF  aromatic  1.371  0.020  1.371
 4KL  CAJ  OAL  single    1.335  0.020  1.335
 4KL  OAL  H1   single    0.850  0.020  0.980
 4KL  CAI  H2   single    0.930  0.020  1.080
 4KL  CAF  H4   single    0.930  0.020  1.080
 4KL  CAA  H5   single    0.930  0.020  1.080
 4KL  CAB  H6   single    0.930  0.020  1.080
 4KL  OAK  H7   single    0.850  0.020  0.980

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
 4KL  H1   OAL  CAJ  110.69  3.000
 4KL  CAE  CAJ  CAI  119.25  3.000
 4KL  CAE  CAJ  OAL  116.94  3.000
 4KL  CAI  CAJ  OAL  123.81  3.000
 4KL  H2   CAI  CAH  119.28  3.000
 4KL  H2   CAI  CAJ  120.75  3.000
 4KL  CAH  CAI  CAJ  119.97  3.000
 4KL  NAG  CAH  CAM  118.32  3.000
 4KL  NAG  CAH  CAI  122.14  3.000
 4KL  CAM  CAH  CAI  119.55  3.000
 4KL  OAO  CAM  OAN  127.82  3.000
 4KL  OAN  CAM  CAH  116.56  3.000
 4KL  OAO  CAM  CAH  115.62  3.000
 4KL  CAD  NAG  CAH  118.43  3.000
 4KL  CAC  CAD  CAE  119.48  3.000
 4KL  CAE  CAD  NAG  124.61  3.000
 4KL  CAC  CAD  NAG  115.91  3.000
 4KL  CAF  CAE  CAD  119.82  3.000
 4KL  CAF  CAE  CAJ  124.57  3.000
 4KL  CAD  CAE  CAJ  115.60  3.000
 4KL  H4   CAF  CAA  120.26  3.000
 4KL  H4   CAF  CAE  120.56  3.000
 4KL  CAA  CAF  CAE  119.18  3.000
 4KL  H5   CAA  CAB  118.50  3.000
 4KL  H5   CAA  CAF  119.65  3.000
 4KL  CAB  CAA  CAF  121.85  3.000
 4KL  H6   CAB  CAC  120.19  3.000
 4KL  H6   CAB  CAA  120.11  3.000
 4KL  CAC  CAB  CAA  119.70  3.000
 4KL  OAK  CAC  CAB  122.00  3.000
 4KL  CAB  CAC  CAD  119.96  3.000
 4KL  OAK  CAC  CAD  118.03  3.000
 4KL  H7   OAK  CAC  106.31  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
 4KL  CONST_01  NAG  CAH  CAI  CAJ    0.00   0.0  0
 4KL  CONST_02  NAG  CAD  CAE  CAJ    0.00   0.0  0
 4KL  CONST_03  CAC  CAD  CAE  CAJ  180.00   0.0  0
 4KL  CONST_04  CAA  CAF  CAE  CAJ  180.00   0.0  0
 4KL  CONST_05  CAD  NAG  CAH  CAI    0.00   0.0  0
 4KL  CONST_06  CAD  CAE  CAJ  CAI    0.00   0.0  0
 4KL  CONST_07  CAF  CAE  CAJ  CAI  180.00   0.0  0
 4KL  CONST_08  CAC  CAD  NAG  CAH  180.00   0.0  0
 4KL  CONST_09  CAE  CAD  NAG  CAH    0.00   0.0  0
 4KL  CONST_10  CAE  CAJ  CAI  CAH    0.00   0.0  0
 4KL  CONST_11  CAB  CAC  CAD  NAG  180.00   0.0  0
 4KL  CONST_12  CAF  CAE  CAD  NAG  180.00   0.0  0
 4KL  CONST_13  CAA  CAB  CAC  CAD    0.00   0.0  0
 4KL  CONST_14  CAA  CAF  CAE  CAD    0.00   0.0  0
 4KL  CONST_15  CAB  CAC  CAD  CAE    0.00   0.0  0
 4KL  CONST_16  CAB  CAA  CAF  CAE    0.00   0.0  0
 4KL  CONST_17  CAC  CAD  CAE  CAF    0.00   0.0  0
 4KL  CONST_18  CAC  CAB  CAA  CAF    0.00   0.0  0
 4KL  CONST_19  CAH  CAI  CAJ  OAL  180.00   0.0  0
 4KL  CONST_20  CAD  CAE  CAJ  OAL  180.00   0.0  0
 4KL  CONST_21  CAF  CAE  CAJ  OAL    0.00   0.0  0
 4KL  CONST_22  CAM  CAH  CAI  CAJ  180.00   0.0  0
 4KL  CONST_23  CAD  NAG  CAH  CAM  180.00   0.0  0
 4KL  CONST_24  OAK  CAC  CAD  NAG    0.00   0.0  0
 4KL  CONST_25  OAK  CAC  CAD  CAE  180.00   0.0  0
 4KL  CONST_26  OAK  CAC  CAB  CAA  180.00   0.0  0
 4KL  CONST_27  H4   CAF  CAE  CAJ    0.00   0.0  0
 4KL  CONST_28  H2   CAI  CAH  NAG  180.00   0.0  0
 4KL  CONST_29  H6   CAB  CAC  CAD  180.00   0.0  0
 4KL  CONST_30  H5   CAA  CAF  CAE  180.00   0.0  0
 4KL  Var_01    OAO  CAM  CAH  CAI    1.07  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
 4KL  plan-1  OAL  0.020
 4KL  plan-1  CAJ  0.020
 4KL  plan-1  CAI  0.020
 4KL  plan-1  CAH  0.020
 4KL  plan-1  CAM  0.020
 4KL  plan-1  NAG  0.020
 4KL  plan-1  CAD  0.020
 4KL  plan-1  CAE  0.020
 4KL  plan-1  CAF  0.020
 4KL  plan-1  CAA  0.020
 4KL  plan-1  CAB  0.020
 4KL  plan-1  CAC  0.020
 4KL  plan-1  OAK  0.020
 4KL  plan-1  H2   0.020
 4KL  plan-1  H4   0.020
 4KL  plan-1  H5   0.020
 4KL  plan-1  H6   0.020
 4KL  plan-2  CAH  0.020
 4KL  plan-2  CAM  0.020
 4KL  plan-2  OAN  0.020
 4KL  plan-2  OAO  0.020

