# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 17 17:08:34 2020
#   Inital geometry file: a 61 line input string
#   Ligand name: 8-hydroxyquinoline-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)c1ccc2cccc(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
 0FK  0FK  8-hydroxyquinoline-2-carboxamide  ligand  22  14  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0FK
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
 0FK  CAG  C  CR16  0  -0.301  -1.2681   1.6332  -0.0033
 0FK  CAI  C  CR16  0  -0.185   0.0128   2.1086  -0.0067
 0FK  CAH  C  CR66  0   0.108   1.0988   1.2072   0.0183
 0FK  CAN  C  CR16  0  -0.348   2.4526   1.6026   0.0152
 0FK  CAL  C  CR16  0  -0.241   3.4306   0.6434   0.0399
 0FK  CAM  C  CR16  0  -0.366   3.1225  -0.7309   0.0691
 0FK  CAE  C  CR6   0   0.328   1.8137  -1.1430   0.0736
 0FK  OAK  O  OH1   0  -0.617   1.4974  -2.4418   0.1014
 0FK  CAB  C  CR66  0   0.130   0.7746  -0.1692   0.0466
 0FK  NAA  N  N     0  -0.498  -0.4914  -0.6216   0.0499
 0FK  CAC  C  CR6   0   0.121  -1.4759   0.2386   0.0257
 0FK  CAD  C  C     0   0.496  -2.8844  -0.2925   0.0279
 0FK  OAF  O  O     0  -0.471  -3.8353   0.4757   0.0011
 0FK  NAJ  N  NH2   0  -0.806  -2.9881  -1.6219   0.0618
 0FK  H1   H  HCR6  0   0.279  -2.1117   2.3070  -0.0223
 0FK  H2   H  HCR6  0   0.278   0.2028   3.1745  -0.0285
 0FK  H3   H  HCR6  0   0.261   2.7024   2.6553  -0.0071
 0FK  H4   H  HCR6  0   0.267   4.4721   0.9372   0.0368
 0FK  H5   H  HCR6  0   0.273   3.9188  -1.4637   0.0881
 0FK  H6   H  HOH1  0   0.473   0.5307  -2.5189   0.0997
 0FK  H7   H  HNH2  0   0.412  -2.1686  -2.2047   0.0718
 0FK  H8   H  HNH2  0   0.408  -3.8924  -2.0639   0.0533

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
 0FK  OAK  CAE  single    1.337  0.020  1.337
 0FK  CAM  CAE  aromatic  1.372  0.020  1.372
 0FK  CAM  CAL  aromatic  1.409  0.020  1.409
 0FK  CAE  CAB  aromatic  1.424  0.020  1.424
 0FK  CAL  CAN  aromatic  1.370  0.020  1.370
 0FK  CAB  NAA  aromatic  1.344  0.020  1.344
 0FK  CAB  CAH  aromatic  1.414  0.020  1.414
 0FK  CAN  CAH  aromatic  1.410  0.020  1.410
 0FK  NAA  CAC  aromatic  1.308  0.020  1.308
 0FK  CAH  CAI  aromatic  1.412  0.020  1.412
 0FK  OAF  CAD  double    1.223  0.020  1.223
 0FK  CAC  CAD  single    1.505  0.020  1.505
 0FK  CAC  CAG  aromatic  1.410  0.020  1.410
 0FK  CAI  CAG  aromatic  1.366  0.020  1.366
 0FK  CAD  NAJ  single    1.334  0.020  1.334
 0FK  CAG  H1   single    0.930  0.020  1.080
 0FK  CAI  H2   single    0.930  0.020  1.080
 0FK  CAN  H3   single    0.930  0.020  1.080
 0FK  CAL  H4   single    0.930  0.020  1.080
 0FK  CAM  H5   single    0.930  0.020  1.080
 0FK  OAK  H6   single    0.850  0.020  0.980
 0FK  NAJ  H7   single    0.860  0.020  1.020
 0FK  NAJ  H8   single    0.860  0.020  1.020

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
 0FK  H1   CAG  CAC  120.15  3.000
 0FK  H1   CAG  CAI  121.02  3.000
 0FK  CAC  CAG  CAI  118.83  3.000
 0FK  H2   CAI  CAH  119.60  3.000
 0FK  H2   CAI  CAG  120.47  3.000
 0FK  CAH  CAI  CAG  119.94  3.000
 0FK  CAB  CAH  CAN  119.53  3.000
 0FK  CAN  CAH  CAI  124.02  3.000
 0FK  CAB  CAH  CAI  116.45  3.000
 0FK  H3   CAN  CAL  121.11  3.000
 0FK  H3   CAN  CAH  119.62  3.000
 0FK  CAL  CAN  CAH  119.27  3.000
 0FK  H4   CAL  CAM  118.39  3.000
 0FK  H4   CAL  CAN  119.79  3.000
 0FK  CAM  CAL  CAN  121.82  3.000
 0FK  H5   CAM  CAE  119.90  3.000
 0FK  H5   CAM  CAL  120.00  3.000
 0FK  CAE  CAM  CAL  120.11  3.000
 0FK  CAB  CAE  OAK  119.47  3.000
 0FK  CAB  CAE  CAM  119.37  3.000
 0FK  OAK  CAE  CAM  121.16  3.000
 0FK  H6   OAK  CAE  108.24  3.000
 0FK  NAA  CAB  CAE  117.18  3.000
 0FK  NAA  CAB  CAH  122.92  3.000
 0FK  CAE  CAB  CAH  119.90  3.000
 0FK  CAC  NAA  CAB  119.18  3.000
 0FK  CAD  CAC  NAA  118.19  3.000
 0FK  CAD  CAC  CAG  119.13  3.000
 0FK  NAA  CAC  CAG  122.69  3.000
 0FK  NAJ  CAD  OAF  124.49  3.000
 0FK  NAJ  CAD  CAC  115.11  3.000
 0FK  OAF  CAD  CAC  120.39  3.000
 0FK  H8   NAJ  H7   118.54  3.000
 0FK  H8   NAJ  CAD  120.49  3.000
 0FK  H7   NAJ  CAD  120.96  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
 0FK  CONST_01  CAB  NAA  CAC  CAG    0.00   0.0  0
 0FK  CONST_02  CAB  CAH  CAI  CAG    0.00   0.0  0
 0FK  CONST_03  CAN  CAH  CAI  CAG  180.00   0.0  0
 0FK  CONST_04  CAE  CAB  CAH  CAI  180.00   0.0  0
 0FK  CONST_05  NAA  CAB  CAH  CAI    0.00   0.0  0
 0FK  CONST_06  CAL  CAN  CAH  CAI  180.00   0.0  0
 0FK  CONST_07  NAA  CAC  CAG  CAI    0.00   0.0  0
 0FK  CONST_08  CAM  CAE  CAB  CAH    0.00   0.0  0
 0FK  CONST_09  CAC  NAA  CAB  CAH    0.00   0.0  0
 0FK  CONST_10  CAM  CAL  CAN  CAH    0.00   0.0  0
 0FK  CONST_11  CAC  CAG  CAI  CAH    0.00   0.0  0
 0FK  CONST_12  CAE  CAM  CAL  CAN    0.00   0.0  0
 0FK  CONST_13  CAE  CAB  CAH  CAN    0.00   0.0  0
 0FK  CONST_14  NAA  CAB  CAH  CAN  180.00   0.0  0
 0FK  CONST_15  CAB  CAE  CAM  CAL    0.00   0.0  0
 0FK  CONST_16  CAB  CAH  CAN  CAL    0.00   0.0  0
 0FK  CONST_17  NAA  CAB  CAE  CAM  180.00   0.0  0
 0FK  CONST_18  CAC  NAA  CAB  CAE  180.00   0.0  0
 0FK  CONST_19  CAD  CAC  CAG  CAI  180.00   0.0  0
 0FK  CONST_20  OAK  CAE  CAB  CAH  180.00   0.0  0
 0FK  CONST_21  OAK  CAE  CAM  CAL  180.00   0.0  0
 0FK  CONST_22  NAA  CAB  CAE  OAK    0.00   0.0  0
 0FK  CONST_23  CAD  CAC  NAA  CAB  180.00   0.0  0
 0FK  CONST_24  H3   CAN  CAH  CAI    0.00   0.0  0
 0FK  CONST_25  H4   CAL  CAN  CAH  180.00   0.0  0
 0FK  CONST_26  H1   CAG  CAI  CAH  180.00   0.0  0
 0FK  CONST_27  H5   CAM  CAL  CAN  180.00   0.0  0
 0FK  CONST_28  H2   CAI  CAH  CAN    0.00   0.0  0
 0FK  CONST_29  H7   NAJ  CAD  CAC    0.00   0.0  0
 0FK  CONST_30  H8   NAJ  CAD  CAC  180.00   0.0  0
 0FK  Var_01    OAF  CAD  CAC  CAG    0.21  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
 0FK  plan-1  CAG  0.020
 0FK  plan-1  CAI  0.020
 0FK  plan-1  CAH  0.020
 0FK  plan-1  CAN  0.020
 0FK  plan-1  CAL  0.020
 0FK  plan-1  CAM  0.020
 0FK  plan-1  CAE  0.020
 0FK  plan-1  OAK  0.020
 0FK  plan-1  CAB  0.020
 0FK  plan-1  NAA  0.020
 0FK  plan-1  CAC  0.020
 0FK  plan-1  CAD  0.020
 0FK  plan-1  H1   0.020
 0FK  plan-1  H2   0.020
 0FK  plan-1  H3   0.020
 0FK  plan-1  H4   0.020
 0FK  plan-1  H5   0.020
 0FK  plan-2  CAC  0.020
 0FK  plan-2  CAD  0.020
 0FK  plan-2  OAF  0.020
 0FK  plan-2  NAJ  0.020
 0FK  plan-2  H7   0.020
 0FK  plan-2  H8   0.020

