# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 05:40:20 2020
#   Inital geometry file: a 59 line input string
#   Ligand name: 3-hydroxyquinoline-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1nc2ccccc2cc1O
#
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
 HQU  HQU  '3-hydroxyquinoline-2-carboxylic acid'  ligand  20  14  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_HQU
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
 HQU  N1   N  N      0  -0.423   0.9989  -0.0190   0.1473
 HQU  C2   C  CR6    0  -0.155   0.1095  -0.0609   1.1021
 HQU  C3   C  CR6    0   0.346  -1.3007  -0.0988   0.8431
 HQU  C4   C  CR16   0  -0.321  -1.7210  -0.0920  -0.4659
 HQU  C5   C  C1     0  -0.328  -1.1209  -0.0345  -2.8719
 HQU  C6   C  C1     0  -0.252  -0.1502   0.0129  -3.8341
 HQU  C7   C  C1     0  -0.275   1.2165   0.0502  -3.4768
 HQU  C8   C  C1     0  -0.288   1.5839   0.0387  -2.1596
 HQU  C9   C  CR6    0   0.162   0.6019  -0.0098  -1.1414
 HQU  C10  C  CR6    0   0.116  -0.7704  -0.0464  -1.4999
 HQU  C    C  C      0   0.477   0.6083  -0.0675   2.5409
 HQU  O1   O  O      0  -0.622  -0.3053  -0.0977   3.4232
 HQU  O2   O  OC    -1  -0.535   1.8167  -0.0435   2.7526
 HQU  O3   O  OH1    0  -0.653  -2.1687  -0.1387   1.8467
 HQU  H4   H  HCR6   0   0.262  -2.7796  -0.1204  -0.6986
 HQU  H5   H  H      0   0.255  -2.1682  -0.0632  -3.1482
 HQU  H6   H  H      0   0.259  -0.4264   0.0219  -4.8806
 HQU  H7   H  H      0   0.257   1.9702   0.0878  -4.2520
 HQU  H8   H  H      0   0.255   2.6268   0.0666  -1.8691
 HQU  HO3  H  HOH1   0   0.462  -1.5719  -0.1298   2.6829

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
 HQU  N1  C2   aromatic  1.305  0.020  1.305
 HQU  N1  C9   aromatic  1.348  0.020  1.348
 HQU  C2  C3   aromatic  1.434  0.020  1.434
 HQU  C2  C    single    1.523  0.020  1.523
 HQU  C3  C4   aromatic  1.375  0.020  1.375
 HQU  C3  O3   single    1.327  0.020  1.327
 HQU  C4  C10  aromatic  1.405  0.020  1.405
 HQU  C4  H4   single    0.930  0.020  1.080
 HQU  C5  C6   aromatic  1.368  0.020  1.368
 HQU  C5  C10  aromatic  1.416  0.020  1.416
 HQU  C5  H5   single    0.930  0.020  1.080
 HQU  C6  C7   aromatic  1.413  0.020  1.413
 HQU  C6  H6   single    0.930  0.020  1.080
 HQU  C7  C8   aromatic  1.367  0.020  1.367
 HQU  C7  H7   single    0.930  0.020  1.080
 HQU  C8  C9   aromatic  1.415  0.020  1.415
 HQU  C8  H8   single    0.930  0.020  1.080
 HQU  C9  C10  aromatic  1.419  0.020  1.419
 HQU  C   O1   deloc     1.270  0.020  1.270
 HQU  C   O2   deloc     1.227  0.020  1.227
 HQU  O3  HO3  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
 HQU  C9   N1   C2   119.91  3.000
 HQU  C    C2   C3   119.51  3.000
 HQU  C    C2   N1   117.91  3.000
 HQU  C3   C2   N1   122.59  3.000
 HQU  O3   C3   C4   121.34  3.000
 HQU  O3   C3   C2   120.47  3.000
 HQU  C4   C3   C2   118.19  3.000
 HQU  H4   C4   C10  120.23  3.000
 HQU  H4   C4   C3   120.18  3.000
 HQU  C10  C4   C3   119.60  3.000
 HQU  H5   C5   C10  119.08  3.000
 HQU  H5   C5   C6   120.51  3.000
 HQU  C10  C5   C6   120.41  3.000
 HQU  H6   C6   C7   119.41  3.000
 HQU  H6   C6   C5   119.96  3.000
 HQU  C7   C6   C5   120.63  3.000
 HQU  H7   C7   C8   120.22  3.000
 HQU  H7   C7   C6   119.57  3.000
 HQU  C8   C7   C6   120.21  3.000
 HQU  H8   C8   C9   118.43  3.000
 HQU  H8   C8   C7   121.12  3.000
 HQU  C9   C8   C7   120.45  3.000
 HQU  C10  C9   C8   119.35  3.000
 HQU  C10  C9   N1   121.74  3.000
 HQU  C8   C9   N1   118.92  3.000
 HQU  C9   C10  C5   118.95  3.000
 HQU  C9   C10  C4   117.98  3.000
 HQU  C5   C10  C4   123.07  3.000
 HQU  O2   C    O1   126.08  3.000
 HQU  O2   C    C2   119.04  3.000
 HQU  O1   C    C2   114.88  3.000
 HQU  HO3  O3   C3   103.61  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
 HQU  CONST_01  C4   C3   C2   N1     0.00   0.0  0
 HQU  CONST_02  C7   C8   C9   N1   180.00   0.0  0
 HQU  CONST_03  C4   C10  C9   N1     0.00   0.0  0
 HQU  CONST_04  C5   C10  C9   N1   180.00   0.0  0
 HQU  CONST_05  C8   C9   N1   C2   180.00   0.0  0
 HQU  CONST_06  C10  C9   N1   C2     0.00   0.0  0
 HQU  CONST_07  C10  C4   C3   C2     0.00   0.0  0
 HQU  CONST_08  C9   N1   C2   C3     0.00   0.0  0
 HQU  CONST_09  C5   C10  C4   C3   180.00   0.0  0
 HQU  CONST_10  C9   C10  C4   C3     0.00   0.0  0
 HQU  CONST_11  C6   C5   C10  C4   180.00   0.0  0
 HQU  CONST_12  C8   C9   C10  C4   180.00   0.0  0
 HQU  CONST_13  C8   C7   C6   C5     0.00   0.0  0
 HQU  CONST_14  C8   C9   C10  C5     0.00   0.0  0
 HQU  CONST_15  C9   C10  C5   C6     0.00   0.0  0
 HQU  CONST_16  C9   C8   C7   C6     0.00   0.0  0
 HQU  CONST_17  C10  C5   C6   C7     0.00   0.0  0
 HQU  CONST_18  C10  C9   C8   C7     0.00   0.0  0
 HQU  CONST_19  O3   C3   C2   N1   180.00   0.0  0
 HQU  CONST_20  C    C2   C3   C4   180.00   0.0  0
 HQU  CONST_21  C    C2   N1   C9   180.00   0.0  0
 HQU  CONST_22  O3   C3   C4   C10  180.00   0.0  0
 HQU  CONST_23  H8   C8   C9   N1     0.00   0.0  0
 HQU  CONST_24  H4   C4   C3   C2   180.00   0.0  0
 HQU  CONST_25  H5   C5   C10  C4     0.00   0.0  0
 HQU  CONST_26  H7   C7   C6   C5   180.00   0.0  0
 HQU  CONST_27  H6   C6   C7   C8   180.00   0.0  0
 HQU  Var_01    O1   C    C2   N1   179.44  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
 HQU  plan-1  N1   0.020
 HQU  plan-1  C2   0.020
 HQU  plan-1  C3   0.020
 HQU  plan-1  C4   0.020
 HQU  plan-1  C5   0.020
 HQU  plan-1  C6   0.020
 HQU  plan-1  C7   0.020
 HQU  plan-1  C8   0.020
 HQU  plan-1  C9   0.020
 HQU  plan-1  C10  0.020
 HQU  plan-1  C    0.020
 HQU  plan-1  O3   0.020
 HQU  plan-1  H4   0.020
 HQU  plan-1  H5   0.020
 HQU  plan-1  H6   0.020
 HQU  plan-1  H7   0.020
 HQU  plan-1  H8   0.020
 HQU  plan-2  C2   0.020
 HQU  plan-2  C    0.020
 HQU  plan-2  O1   0.020
 HQU  plan-2  O2   0.020

