# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 22:34:52 2020
#   Inital geometry file: a 59 line input string
#   Ligand name: 8-hydroxyquinoline-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=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
 8HC  8HC  '8-hydroxyquinoline-2-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_8HC
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
 8HC  O01   O  O      0  -0.584  -3.7473  -0.4800   0.0518
 8HC  C02   C  C      0   0.387  -2.8375   0.3706   0.0675
 8HC  O03   O  OC    -1  -0.584  -2.9496   1.6048   0.0989
 8HC  C04   C  C      0   0.047  -1.4123  -0.1906   0.0453
 8HC  N05   N  N      0  -0.467  -0.4105   0.6520   0.0714
 8HC  C06   C  CR6    0   0.103   0.8497   0.1785   0.0506
 8HC  C07   C  CR6    0   0.104   1.1716  -1.1938   0.0001
 8HC  C08   C  CR16   0  -0.351   2.5270  -1.5897  -0.0207
 8HC  C09   C  CR16   0  -0.247   3.5065  -0.6320   0.0112
 8HC  C10   C  CR16   0  -0.372   3.2004   0.7434   0.0636
 8HC  C11   C  CR6    0   0.325   1.8901   1.1504   0.0831
 8HC  O12   O  OH1    0  -0.625   1.5519   2.4442   0.1317
 8HC  C13   C  C1     0  -0.189   0.0755  -2.0844  -0.0267
 8HC  C14   C  C1     0  -0.319  -1.1977  -1.5902  -0.0027
 8HC  H081  H  HCR6   0   0.254   2.7768  -2.6421  -0.0625
 8HC  H091  H  HCR6   0   0.260   4.5479  -0.9270  -0.0054
 8HC  H101  H  HCR6   0   0.265   3.9969   1.4760   0.0885
 8HC  H121  H  HOH1   0   0.467   0.5789   2.4797   0.1329
 8HC  H131  H  H      0   0.266   0.2534  -3.1525  -0.0643
 8HC  H141  H  H      0   0.261  -2.0480  -2.2556  -0.0207

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
 8HC  C13  C14   aromatic  1.366  0.020  1.366
 8HC  C13  C07   aromatic  1.413  0.020  1.413
 8HC  C14  C04   aromatic  1.417  0.020  1.417
 8HC  C08  C07   aromatic  1.412  0.020  1.412
 8HC  C08  C09   aromatic  1.370  0.020  1.370
 8HC  C07  C06   aromatic  1.410  0.020  1.410
 8HC  O01  C02   deloc     1.246  0.020  1.246
 8HC  C04  C02   single    1.532  0.020  1.532
 8HC  C04  N05   aromatic  1.309  0.020  1.309
 8HC  C09  C10   aromatic  1.410  0.020  1.410
 8HC  C02  O03   deloc     1.240  0.020  1.240
 8HC  C06  N05   aromatic  1.346  0.020  1.346
 8HC  C06  C11   aromatic  1.424  0.020  1.424
 8HC  C10  C11   aromatic  1.372  0.020  1.372
 8HC  C11  O12   single    1.338  0.020  1.338
 8HC  C08  H081  single    0.930  0.020  1.080
 8HC  C09  H091  single    0.930  0.020  1.080
 8HC  C10  H101  single    0.930  0.020  1.080
 8HC  O12  H121  single    0.850  0.020  0.980
 8HC  C13  H131  single    0.930  0.020  1.080
 8HC  C14  H141  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
 8HC  C04   C02  O03  116.69  3.000
 8HC  O03   C02  O01  127.89  3.000
 8HC  C04   C02  O01  115.42  3.000
 8HC  C14   C04  N05  121.37  3.000
 8HC  N05   C04  C02  118.41  3.000
 8HC  C14   C04  C02  120.22  3.000
 8HC  C06   N05  C04  119.31  3.000
 8HC  C11   C06  C07  119.87  3.000
 8HC  C11   C06  N05  116.33  3.000
 8HC  C07   C06  N05  123.80  3.000
 8HC  C13   C07  C08  124.59  3.000
 8HC  C08   C07  C06  119.49  3.000
 8HC  C13   C07  C06  115.91  3.000
 8HC  H081  C08  C09  121.03  3.000
 8HC  H081  C08  C07  119.65  3.000
 8HC  C09   C08  C07  119.33  3.000
 8HC  H091  C09  C10  118.38  3.000
 8HC  H091  C09  C08  119.79  3.000
 8HC  C10   C09  C08  121.83  3.000
 8HC  H101  C10  C11  120.11  3.000
 8HC  H101  C10  C09  120.08  3.000
 8HC  C11   C10  C09  119.81  3.000
 8HC  O12   C11  C10  121.91  3.000
 8HC  O12   C11  C06  118.43  3.000
 8HC  C10   C11  C06  119.66  3.000
 8HC  H121  O12  C11  106.73  3.000
 8HC  H131  C13  C14  120.69  3.000
 8HC  H131  C13  C07  119.65  3.000
 8HC  C14   C13  C07  119.66  3.000
 8HC  H141  C14  C13  120.71  3.000
 8HC  H141  C14  C04  119.34  3.000
 8HC  C13   C14  C04  119.95  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
 8HC  CONST_01  C07   C13  C14  C04    0.00   0.0  0
 8HC  CONST_02  C07   C06  N05  C04    0.00   0.0  0
 8HC  CONST_03  C11   C06  N05  C04  180.00   0.0  0
 8HC  CONST_04  C13   C14  C04  N05    0.00   0.0  0
 8HC  CONST_05  C13   C07  C06  N05    0.00   0.0  0
 8HC  CONST_06  C08   C07  C06  N05  180.00   0.0  0
 8HC  CONST_07  C10   C11  C06  N05  180.00   0.0  0
 8HC  CONST_08  C14   C13  C07  C06    0.00   0.0  0
 8HC  CONST_09  C09   C08  C07  C06    0.00   0.0  0
 8HC  CONST_10  C14   C04  N05  C06    0.00   0.0  0
 8HC  CONST_11  C09   C10  C11  C06    0.00   0.0  0
 8HC  CONST_12  C10   C09  C08  C07    0.00   0.0  0
 8HC  CONST_13  C10   C11  C06  C07    0.00   0.0  0
 8HC  CONST_14  C14   C13  C07  C08  180.00   0.0  0
 8HC  CONST_15  C11   C06  C07  C08    0.00   0.0  0
 8HC  CONST_16  C11   C10  C09  C08    0.00   0.0  0
 8HC  CONST_17  C13   C07  C08  C09  180.00   0.0  0
 8HC  CONST_18  C13   C07  C06  C11  180.00   0.0  0
 8HC  CONST_19  C13   C14  C04  C02  180.00   0.0  0
 8HC  CONST_20  C06   N05  C04  C02  180.00   0.0  0
 8HC  CONST_21  O12   C11  C06  N05    0.00   0.0  0
 8HC  CONST_22  O12   C11  C06  C07  180.00   0.0  0
 8HC  CONST_23  O12   C11  C10  C09  180.00   0.0  0
 8HC  CONST_24  H131  C13  C14  C04  180.00   0.0  0
 8HC  CONST_25  H141  C14  C04  N05  180.00   0.0  0
 8HC  CONST_26  H081  C08  C07  C06  180.00   0.0  0
 8HC  CONST_27  H101  C10  C11  C06  180.00   0.0  0
 8HC  CONST_28  H091  C09  C08  C07  180.00   0.0  0
 8HC  Var_01    C14   C04  C02  O01    0.57  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
 8HC  plan-1  C02   0.020
 8HC  plan-1  C04   0.020
 8HC  plan-1  N05   0.020
 8HC  plan-1  C06   0.020
 8HC  plan-1  C07   0.020
 8HC  plan-1  C08   0.020
 8HC  plan-1  C09   0.020
 8HC  plan-1  C10   0.020
 8HC  plan-1  C11   0.020
 8HC  plan-1  O12   0.020
 8HC  plan-1  C13   0.020
 8HC  plan-1  C14   0.020
 8HC  plan-1  H081  0.020
 8HC  plan-1  H091  0.020
 8HC  plan-1  H101  0.020
 8HC  plan-1  H131  0.020
 8HC  plan-1  H141  0.020
 8HC  plan-2  O01   0.020
 8HC  plan-2  C02   0.020
 8HC  plan-2  O03   0.020
 8HC  plan-2  C04   0.020

