# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 20:37:25 2020
#   Inital geometry file: a 59 line input string
#   Ligand name: 4-hydroxyquinoline-3-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1cnc2ccccc2c1O
#
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
 GJP  GJP  '4-hydroxyquinoline-3-carboxylic acid'  ligand  21  14  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_GJP
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
 GJP  C4   C  CR66  0   0.212  -1.3655  -0.9218   0.0156
 GJP  C5   C  CR16  0  -0.295  -2.7250  -1.2926  -0.0018
 GJP  C6   C  CR16  0  -0.244  -3.7070  -0.3361   0.0147
 GJP  C7   C  CR16  0  -0.254  -3.3754   1.0305   0.0491
 GJP  C8   C  CR16  0  -0.278  -2.0620   1.4215   0.0663
 GJP  C9   C  CR66  0  -0.019  -1.0375   0.4529   0.0499
 GJP  C10  C  CR6   0   0.453   0.3427   0.8020   0.0668
 GJP  C3   C  CR16  0  -0.086   0.8237  -1.5589   0.0140
 GJP  N    N  N     0  -0.446  -0.4272  -1.9086  -0.0018
 GJP  C2   C  CR6   0  -0.328   1.2866  -0.2212   0.0487
 GJP  O1   O  OH1   0  -0.581   3.5229  -0.9063   0.0425
 GJP  O2   O  O     0  -0.489   3.1033   1.2813   0.0954
 GJP  O3   O  OH1   0  -0.585   0.6553   2.0780   0.0981
 GJP  H1   H  HCR6  0   0.266  -2.9702  -2.3464  -0.0288
 GJP  H2   H  HCR6  0   0.269  -4.7479  -0.6320   0.0008
 GJP  H3   H  HCR6  0   0.269  -4.1608   1.7738   0.0617
 GJP  H4   H  HCR6  0   0.270  -1.8141   2.4738   0.0926
 GJP  H5   H  HCR6  0   0.277   1.5479  -2.3656  -0.0006
 GJP  H6   H  HOH1  0   0.496   4.4460  -0.6100   0.0521
 GJP  H7   H  HOH1  0   0.491   1.6396   2.1526   0.1062
 GJP  C1   C  C     0   0.603   2.7065   0.1251   0.0648

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
 GJP  O2   C1   double    1.223  0.020  1.223
 GJP  O1   C1   single    1.316  0.020  1.316
 GJP  C1   C2   single    1.462  0.020  1.462
 GJP  C2   C3   aromatic  1.416  0.020  1.416
 GJP  C2   C10  aromatic  1.392  0.020  1.392
 GJP  C3   N    aromatic  1.299  0.020  1.299
 GJP  O3   C10  single    1.314  0.020  1.314
 GJP  C10  C9   aromatic  1.424  0.020  1.424
 GJP  N    C4   aromatic  1.362  0.020  1.362
 GJP  C9   C4   aromatic  1.414  0.020  1.414
 GJP  C9   C8   aromatic  1.410  0.020  1.410
 GJP  C4   C5   aromatic  1.409  0.020  1.409
 GJP  C8   C7   aromatic  1.370  0.020  1.370
 GJP  C5   C6   aromatic  1.371  0.020  1.371
 GJP  C7   C6   aromatic  1.407  0.020  1.407
 GJP  C5   H1   single    0.930  0.020  1.080
 GJP  C6   H2   single    0.930  0.020  1.080
 GJP  C7   H3   single    0.930  0.020  1.080
 GJP  C8   H4   single    0.930  0.020  1.080
 GJP  C3   H5   single    0.930  0.020  1.080
 GJP  O1   H6   single    0.850  0.020  0.980
 GJP  O3   H7   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
 GJP  N    C4   C9   123.03  3.000
 GJP  C9   C4   C5   118.68  3.000
 GJP  N    C4   C5   118.28  3.000
 GJP  H1   C5   C6   121.16  3.000
 GJP  H1   C5   C4   118.36  3.000
 GJP  C6   C5   C4   120.48  3.000
 GJP  H2   C6   C7   119.52  3.000
 GJP  H2   C6   C5   119.87  3.000
 GJP  C7   C6   C5   120.61  3.000
 GJP  H3   C7   C8   119.99  3.000
 GJP  H3   C7   C6   119.79  3.000
 GJP  C8   C7   C6   120.22  3.000
 GJP  H4   C8   C9   120.14  3.000
 GJP  H4   C8   C7   119.84  3.000
 GJP  C9   C8   C7   120.02  3.000
 GJP  C10  C9   C8   122.40  3.000
 GJP  C8   C9   C4   119.98  3.000
 GJP  C10  C9   C4   117.62  3.000
 GJP  O3   C10  C2   123.55  3.000
 GJP  O3   C10  C9   117.97  3.000
 GJP  C2   C10  C9   118.48  3.000
 GJP  H5   C3   C2   119.00  3.000
 GJP  H5   C3   N    116.28  3.000
 GJP  C2   C3   N    124.72  3.000
 GJP  C3   N    C4   117.92  3.000
 GJP  C1   C2   C3   122.80  3.000
 GJP  C3   C2   C10  118.23  3.000
 GJP  C1   C2   C10  118.97  3.000
 GJP  H6   O1   C1   110.55  3.000
 GJP  H7   O3   C10  108.11  3.000
 GJP  O2   C1   O1   122.71  3.000
 GJP  O1   C1   C2   114.64  3.000
 GJP  O2   C1   C2   122.66  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
 GJP  CONST_01  C2   C3   N    C4     0.00   0.0  0
 GJP  CONST_02  C2   C10  C9   C4     0.00   0.0  0
 GJP  CONST_03  C7   C8   C9   C4     0.00   0.0  0
 GJP  CONST_04  C7   C6   C5   C4     0.00   0.0  0
 GJP  CONST_05  C3   N    C4   C5   180.00   0.0  0
 GJP  CONST_06  C10  C9   C4   C5   180.00   0.0  0
 GJP  CONST_07  C8   C9   C4   C5     0.00   0.0  0
 GJP  CONST_08  C8   C7   C6   C5     0.00   0.0  0
 GJP  CONST_09  N    C4   C5   C6   180.00   0.0  0
 GJP  CONST_10  C9   C4   C5   C6     0.00   0.0  0
 GJP  CONST_11  C9   C8   C7   C6     0.00   0.0  0
 GJP  CONST_12  C10  C9   C8   C7   180.00   0.0  0
 GJP  CONST_13  C2   C10  C9   C8   180.00   0.0  0
 GJP  CONST_14  N    C4   C9   C8   180.00   0.0  0
 GJP  CONST_15  C3   C2   C10  C9     0.00   0.0  0
 GJP  CONST_16  C3   N    C4   C9     0.00   0.0  0
 GJP  CONST_17  N    C3   C2   C10    0.00   0.0  0
 GJP  CONST_18  N    C4   C9   C10    0.00   0.0  0
 GJP  CONST_19  O3   C10  C9   C4   180.00   0.0  0
 GJP  CONST_20  O3   C10  C9   C8     0.00   0.0  0
 GJP  CONST_21  C1   C2   C10  C9   180.00   0.0  0
 GJP  CONST_22  O3   C10  C2   C3   180.00   0.0  0
 GJP  CONST_23  C1   C2   C3   N    180.00   0.0  0
 GJP  CONST_24  H5   C3   N    C4   180.00   0.0  0
 GJP  CONST_25  H4   C8   C9   C4   180.00   0.0  0
 GJP  CONST_26  H2   C6   C5   C4   180.00   0.0  0
 GJP  CONST_27  H3   C7   C6   C5   180.00   0.0  0
 GJP  CONST_28  H1   C5   C6   C7   180.00   0.0  0
 GJP  CONST_29  H6   O1   C1   C2   180.00   0.0  0
 GJP  Var_01    O2   C1   C2   C10    0.10  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
 GJP  plan-1  C4   0.020
 GJP  plan-1  C5   0.020
 GJP  plan-1  C6   0.020
 GJP  plan-1  C7   0.020
 GJP  plan-1  C8   0.020
 GJP  plan-1  C9   0.020
 GJP  plan-1  C10  0.020
 GJP  plan-1  C3   0.020
 GJP  plan-1  N    0.020
 GJP  plan-1  C2   0.020
 GJP  plan-1  O3   0.020
 GJP  plan-1  H1   0.020
 GJP  plan-1  H2   0.020
 GJP  plan-1  H3   0.020
 GJP  plan-1  H4   0.020
 GJP  plan-1  H5   0.020
 GJP  plan-1  C1   0.020
 GJP  plan-2  C2   0.020
 GJP  plan-2  O1   0.020
 GJP  plan-2  O2   0.020
 GJP  plan-2  H6   0.020
 GJP  plan-2  C1   0.020

