# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 07:06:33 2020
#   Inital geometry file: a 67 line input string
#   Ligand name: N-(8-hydroxyquinolin-5-yl)ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)Nc1ccc(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
 HQI  HQI  N-(8-hydroxyquinolin-5-yl)ethanamide  ligand  25  15  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HQI
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
 HQI  N1    N  NH1   0  -0.742  -2.0508  -0.3438  -0.5994
 HQI  N2    N  N     0  -0.461   2.7345  -0.4512   0.3394
 HQI  CAA   C  CH3   0  -0.786  -4.2356  -1.1901  -0.0324
 HQI  OAB   O  O     0  -0.478  -2.8838   0.1257   1.4463
 HQI  CAD   C  CR16  0  -0.329   1.5336  -2.5127   0.2876
 HQI  CAE   C  CR16  0  -0.059   2.7105  -1.7532   0.4432
 HQI  CAF   C  CR16  0  -0.384   0.5207   2.3316  -0.2942
 HQI  CAG   C  CR16  0  -0.278  -0.7040   1.6661  -0.4843
 HQI  CAH   C  CR16  0  -0.178   0.3580  -1.8717   0.0110
 HQI  CAK   C  C     0   0.491  -3.0123  -0.3997   0.3540
 HQI  CAL   C  CR6   0   0.336   1.6570   1.6122  -0.0247
 HQI  CAM   C  CR6   0   0.265  -0.8104   0.3026  -0.4003
 HQI  CAN   C  CR66  0   0.078   0.3460  -0.4647  -0.1120
 HQI  CAO   C  CR66  0   0.109   1.5818   0.1938   0.0682
 HQI  HN1   H  HNH1  0   0.409  -2.2136  -0.8114  -1.4783
 HQI  HAA   H  HCH3  0   0.274  -4.1334  -2.2118   0.3378
 HQI  HAAA  H  HCH3  0   0.265  -5.1201  -0.7578   0.4299
 HQI  HAAB  H  HCH3  0   0.254  -4.3858  -1.2395  -1.1096
 HQI  HOAC  H  HOH1  0   0.470   3.4931   1.5152   0.3310
 HQI  HAD   H  HCR6  0   0.278   1.5734  -3.5883   0.3877
 HQI  HAE   H  HCR6  0   0.274   3.6497  -2.2488   0.6611
 HQI  HAF   H  HCR6  0   0.273   0.5634   3.4103  -0.3671
 HQI  HAG   H  HCR6  0   0.270  -1.5861   2.2529  -0.7077
 HQI  HAH   H  HCR6  0   0.267  -0.5576  -2.4351  -0.1144
 HQI  OAC   O  OH1   0  -0.619   2.8382   2.2108   0.1523

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
 HQI  N1   CAK   single    1.355  0.020  1.355
 HQI  N1   CAM   single    1.413  0.020  1.413
 HQI  N2   CAE   aromatic  1.306  0.020  1.306
 HQI  N2   CAO   aromatic  1.349  0.020  1.349
 HQI  CAA  CAK   single    1.507  0.020  1.507
 HQI  OAB  CAK   double    1.219  0.020  1.219
 HQI  OAC  CAL   single    1.336  0.020  1.336
 HQI  CAD  CAE   aromatic  1.409  0.020  1.409
 HQI  CAD  CAH   aromatic  1.367  0.020  1.367
 HQI  CAF  CAG   aromatic  1.407  0.020  1.407
 HQI  CAF  CAL   aromatic  1.372  0.020  1.372
 HQI  CAG  CAM   aromatic  1.370  0.020  1.370
 HQI  CAH  CAN   aromatic  1.412  0.020  1.412
 HQI  CAL  CAO   aromatic  1.423  0.020  1.423
 HQI  CAM  CAN   aromatic  1.417  0.020  1.417
 HQI  CAN  CAO   aromatic  1.412  0.020  1.412
 HQI  N1   HN1   single    0.860  0.020  1.020
 HQI  CAA  HAA   single    0.970  0.020  1.090
 HQI  CAA  HAAA  single    0.970  0.020  1.090
 HQI  CAA  HAAB  single    0.970  0.020  1.090
 HQI  OAC  HOAC  single    0.850  0.020  0.980
 HQI  CAD  HAD   single    0.930  0.020  1.080
 HQI  CAE  HAE   single    0.930  0.020  1.080
 HQI  CAF  HAF   single    0.930  0.020  1.080
 HQI  CAG  HAG   single    0.930  0.020  1.080
 HQI  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
 HQI  HN1   N1   CAM   118.46  3.000
 HQI  HN1   N1   CAK   118.64  3.000
 HQI  CAM   N1   CAK   122.87  3.000
 HQI  CAO   N2   CAE   118.49  3.000
 HQI  HAAB  CAA  HAAA  109.05  3.000
 HQI  HAAB  CAA  HAA   107.82  3.000
 HQI  HAAA  CAA  HAA   107.70  3.000
 HQI  HAAB  CAA  CAK   112.93  3.000
 HQI  HAAA  CAA  CAK   110.04  3.000
 HQI  HAA   CAA  CAK   109.14  3.000
 HQI  HAD   CAD  CAH   121.12  3.000
 HQI  HAD   CAD  CAE   119.69  3.000
 HQI  CAH   CAD  CAE   119.19  3.000
 HQI  HAE   CAE  CAD   119.96  3.000
 HQI  HAE   CAE  N2    117.11  3.000
 HQI  CAD   CAE  N2    122.93  3.000
 HQI  HAF   CAF  CAL   120.22  3.000
 HQI  HAF   CAF  CAG   119.79  3.000
 HQI  CAL   CAF  CAG   119.98  3.000
 HQI  HAG   CAG  CAM   119.25  3.000
 HQI  HAG   CAG  CAF   118.74  3.000
 HQI  CAM   CAG  CAF   122.01  3.000
 HQI  HAH   CAH  CAN   120.08  3.000
 HQI  HAH   CAH  CAD   120.45  3.000
 HQI  CAN   CAH  CAD   119.47  3.000
 HQI  OAB   CAK  CAA   122.79  3.000
 HQI  OAB   CAK  N1    122.54  3.000
 HQI  CAA   CAK  N1    114.66  3.000
 HQI  CAO   CAL  CAF   119.45  3.000
 HQI  CAO   CAL  OAC   118.98  3.000
 HQI  CAF   CAL  OAC   121.57  3.000
 HQI  CAN   CAM  CAG   119.19  3.000
 HQI  CAN   CAM  N1    119.82  3.000
 HQI  CAG   CAM  N1    120.98  3.000
 HQI  CAO   CAN  CAM   119.18  3.000
 HQI  CAO   CAN  CAH   116.50  3.000
 HQI  CAM   CAN  CAH   124.32  3.000
 HQI  CAN   CAO  CAL   120.18  3.000
 HQI  CAN   CAO  N2    123.42  3.000
 HQI  CAL   CAO  N2    116.40  3.000
 HQI  HOAC  OAC  CAL   107.42  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
 HQI  CONST_01  CAH  CAD  CAE  N2     0.00   0.0  0
 HQI  CONST_02  CAF  CAL  CAO  N2   180.00   0.0  0
 HQI  CONST_03  CAH  CAN  CAO  N2     0.00   0.0  0
 HQI  CONST_04  CAM  CAN  CAO  N2   180.00   0.0  0
 HQI  CONST_05  CAO  N2   CAE  CAD    0.00   0.0  0
 HQI  CONST_06  CAM  CAN  CAH  CAD  180.00   0.0  0
 HQI  CONST_07  CAO  CAN  CAH  CAD    0.00   0.0  0
 HQI  CONST_08  CAL  CAO  N2   CAE  180.00   0.0  0
 HQI  CONST_09  CAN  CAO  N2   CAE    0.00   0.0  0
 HQI  CONST_10  CAN  CAH  CAD  CAE    0.00   0.0  0
 HQI  CONST_11  CAN  CAM  CAG  CAF    0.00   0.0  0
 HQI  CONST_12  CAN  CAO  CAL  CAF    0.00   0.0  0
 HQI  CONST_13  CAO  CAL  CAF  CAG    0.00   0.0  0
 HQI  CONST_14  CAH  CAN  CAM  CAG  180.00   0.0  0
 HQI  CONST_15  CAO  CAN  CAM  CAG    0.00   0.0  0
 HQI  CONST_16  CAL  CAO  CAN  CAH  180.00   0.0  0
 HQI  CONST_17  CAM  CAG  CAF  CAL    0.00   0.0  0
 HQI  CONST_18  CAM  CAN  CAO  CAL    0.00   0.0  0
 HQI  CONST_19  CAF  CAG  CAM  N1   180.00   0.0  0
 HQI  CONST_20  CAH  CAN  CAM  N1     0.00   0.0  0
 HQI  CONST_21  CAO  CAN  CAM  N1   180.00   0.0  0
 HQI  CONST_22  OAC  CAL  CAO  N2     0.00   0.0  0
 HQI  CONST_23  CAG  CAF  CAL  OAC  180.00   0.0  0
 HQI  CONST_24  CAN  CAO  CAL  OAC  180.00   0.0  0
 HQI  CONST_25  HAD  CAD  CAE  N2   180.00   0.0  0
 HQI  CONST_26  HAH  CAH  CAD  CAE  180.00   0.0  0
 HQI  CONST_27  HAE  CAE  CAD  CAH  180.00   0.0  0
 HQI  CONST_28  HAG  CAG  CAF  CAL  180.00   0.0  0
 HQI  CONST_29  HAF  CAF  CAG  CAM  180.00   0.0  0
 HQI  CONST_33  CAM  N1   CAK  CAA  180.00   0.0  0
 HQI  CONST_34  CAM  N1   CAK  OAB    0.00   0.0  0
 HQI  Var_01    HAA  CAA  CAK  N1    94.94  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
 HQI  plan-1  N1   0.020
 HQI  plan-1  N2   0.020
 HQI  plan-1  CAD  0.020
 HQI  plan-1  CAE  0.020
 HQI  plan-1  CAF  0.020
 HQI  plan-1  CAG  0.020
 HQI  plan-1  CAH  0.020
 HQI  plan-1  CAL  0.020
 HQI  plan-1  CAM  0.020
 HQI  plan-1  CAN  0.020
 HQI  plan-1  CAO  0.020
 HQI  plan-1  HAD  0.020
 HQI  plan-1  HAE  0.020
 HQI  plan-1  HAF  0.020
 HQI  plan-1  HAG  0.020
 HQI  plan-1  HAH  0.020
 HQI  plan-1  OAC  0.020
 HQI  plan-2  N1   0.020
 HQI  plan-2  CAA  0.020
 HQI  plan-2  OAB  0.020
 HQI  plan-2  CAK  0.020
 HQI  plan-2  CAM  0.020
 HQI  plan-2  HN1  0.020

