# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 10:15:31 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  21  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  -0.425  -3.7948  -0.4020   0.0618
 8HC  C02   C  C     0   0.523  -2.8285   0.3198   0.0884
 8HC  O03   O  OH1   0  -0.580  -2.8842   1.6365   0.1438
 8HC  C04   C  CR6   0   0.097  -1.4301  -0.2048   0.0620
 8HC  N05   N  N     0  -0.459  -0.4472   0.6566   0.0885
 8HC  C06   C  CR66  0   0.115   0.8137   0.1988   0.0653
 8HC  C07   C  CR66  0   0.117   1.1395  -1.1773   0.0133
 8HC  C08   C  CR16  0  -0.347   2.4940  -1.5678  -0.0084
 8HC  C09   C  CR16  0  -0.239   3.4688  -0.6047   0.0226
 8HC  C10   C  CR16  0  -0.366   3.1597   0.7691   0.0751
 8HC  C11   C  CR6   0   0.330   1.8499   1.1768   0.0963
 8HC  O12   O  OH1   0  -0.616   1.5215   2.4704   0.1452
 8HC  C13   C  CR16  0  -0.186   0.0533  -2.0778  -0.0136
 8HC  C14   C  CR16  0  -0.294  -1.2269  -1.5999   0.0102
 8HC  H1    H  HOH1  0   0.490  -3.8094   1.9247   0.1572
 8HC  H081  H  HCR6  0   0.262   2.7479  -2.6189  -0.0497
 8HC  H091  H  HCR6  0   0.269   4.5108  -0.8959   0.0058
 8HC  H101  H  HCR6  0   0.274   3.9552   1.5024   0.0981
 8HC  H121  H  HOH1  0   0.473   0.5520   2.5326   0.1504
 8HC  H131  H  HCR6  0   0.279   0.2404  -3.1435  -0.0528
 8HC  H141  H  HCR6  0   0.282  -2.0704  -2.2742  -0.0095

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  1.367  0.020  1.367
 8HC  C13  C07   aromatic  1.411  0.020  1.411
 8HC  C14  C04   aromatic  1.411  0.020  1.411
 8HC  C08  C07   aromatic  1.410  0.020  1.410
 8HC  C08  C09   aromatic  1.371  0.020  1.371
 8HC  C07  C06   aromatic  1.415  0.020  1.415
 8HC  O01  C02   double    1.206  0.020  1.206
 8HC  C04  C02   single    1.494  0.020  1.494
 8HC  C04  N05   aromatic  1.307  0.020  1.307
 8HC  C09  C10   aromatic  1.409  0.020  1.409
 8HC  C02  O03   single    1.319  0.020  1.319
 8HC  C06  N05   aromatic  1.342  0.020  1.342
 8HC  C06  C11   aromatic  1.425  0.020  1.425
 8HC  C10  C11   aromatic  1.372  0.020  1.372
 8HC  C11  O12   single    1.336  0.020  1.336
 8HC  O03  H1    single    0.850  0.020  0.980
 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  113.00  3.000
 8HC  O03   C02  O01  124.36  3.000
 8HC  C04   C02  O01  122.64  3.000
 8HC  H1    O03  C02  109.74  3.000
 8HC  C14   C04  N05  122.96  3.000
 8HC  N05   C04  C02  118.17  3.000
 8HC  C14   C04  C02  118.87  3.000
 8HC  C06   N05  C04  118.78  3.000
 8HC  C11   C06  C07  120.05  3.000
 8HC  C11   C06  N05  116.67  3.000
 8HC  C07   C06  N05  123.29  3.000
 8HC  C13   C07  C08  124.22  3.000
 8HC  C08   C07  C06  119.41  3.000
 8HC  C13   C07  C06  116.36  3.000
 8HC  H081  C08  C09  121.10  3.000
 8HC  H081  C08  C07  119.67  3.000
 8HC  C09   C08  C07  119.23  3.000
 8HC  H091  C09  C10  118.31  3.000
 8HC  H091  C09  C08  119.69  3.000
 8HC  C10   C09  C08  122.00  3.000
 8HC  H101  C10  C11  120.01  3.000
 8HC  H101  C10  C09  120.01  3.000
 8HC  C11   C10  C09  119.98  3.000
 8HC  O12   C11  C10  121.54  3.000
 8HC  O12   C11  C06  119.12  3.000
 8HC  C10   C11  C06  119.33  3.000
 8HC  H121  O12  C11  107.91  3.000
 8HC  H131  C13  C14  120.44  3.000
 8HC  H131  C13  C07  119.72  3.000
 8HC  C14   C13  C07  119.83  3.000
 8HC  H141  C14  C13  120.86  3.000
 8HC  H141  C14  C04  120.37  3.000
 8HC  C13   C14  C04  118.77  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  CONST_29  H1    O03  C02  C04  180.00   0.0  0
 8HC  Var_01    C14   C04  C02  O01   -0.31  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
 8HC  plan-2  H1    0.020

