# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 10:00:39 2020
#   Inital geometry file: a 83 line input string
#   Ligand name: 3-quinolin-6-ylbenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1cccc(c1)c2ccc3ncccc3c2
#
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
 Q92  Q92  '3-quinolin-6-ylbenzoic acid'  ligand  29  19  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_Q92
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
 Q92  N    N  N      0  -0.429  -4.3906  -1.3708   0.2892
 Q92  O    O  O      0  -0.591   4.0494  -1.9205  -1.0592
 Q92  C1   C  CR6    0  -0.079   3.2787   0.1689  -0.2701
 Q92  C10  C  CR16   0  -0.082  -5.3775  -0.5793  -0.0382
 Q92  C11  C  CR16   0  -0.327  -5.2122   0.7640  -0.4373
 Q92  C12  C  CR16   0  -0.187  -3.9499   1.2827  -0.4861
 Q92  C13  C  CR66   0   0.100  -2.8545   0.4619  -0.1362
 Q92  C14  C  CR16   0  -0.391  -1.5205   0.9196  -0.1596
 Q92  C15  C  CR16   0  -0.360   1.9578  -0.2651  -0.2394
 Q92  C2   C  CR16   0  -0.303   3.5620   1.4755   0.1193
 Q92  C3   C  CR16   0  -0.229   2.5424   2.3241   0.5269
 Q92  C4   C  CR16   0  -0.320   1.2292   1.8799   0.5511
 Q92  C5   C  CR6    0   0.111   0.9198   0.5742   0.1655
 Q92  C6   C  CR6    0   0.094  -0.4763   0.0934   0.1835
 Q92  C7   C  CR16   0  -0.306  -0.7678  -1.2434   0.5608
 Q92  C8   C  CR16   0  -0.280  -2.0499  -1.7136   0.5921
 Q92  C9   C  CR66   0   0.193  -3.1318  -0.8738   0.2448
 Q92  O1   O  OC    -1  -0.592   5.5457  -0.3032  -0.7286
 Q92  H5   H  HCR6   0   0.264  -6.3763  -1.0007   0.0072
 Q92  H6   H  HCR6   0   0.272  -6.0785   1.3579  -0.6936
 Q92  H7   H  HCR6   0   0.273  -3.7773   2.3100  -0.7834
 Q92  H8   H  HCR6   0   0.260  -1.3320   1.9392  -0.4746
 Q92  H9   H  HCR6   0   0.243   1.7390  -1.2758  -0.5601
 Q92  H    H  HCR6   0   0.245   4.5853   1.8264   0.1067
 Q92  H1   H  HCR6   0   0.252   2.7712   3.3357   0.8374
 Q92  H2   H  HCR6   0   0.252   0.4452   2.5457   0.8913
 Q92  H3   H  HCR6   0   0.260   0.0426  -1.9006   0.8499
 Q92  H4   H  HCR6   0   0.262  -2.2597  -2.7328   0.8910
 Q92  C    C  C      0   0.400   4.3909  -0.7693  -0.7270

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
 Q92  C3   C2   aromatic  1.388  0.020  1.388
 Q92  C3   C4   aromatic  1.387  0.020  1.387
 Q92  C2   C1   aromatic  1.392  0.020  1.392
 Q92  O    C    deloc     1.246  0.020  1.246
 Q92  C4   C5   aromatic  1.396  0.020  1.396
 Q92  C1   C    single    1.525  0.020  1.525
 Q92  C1   C15  aromatic  1.391  0.020  1.391
 Q92  C    O1   deloc     1.245  0.020  1.245
 Q92  C5   C15  aromatic  1.395  0.020  1.395
 Q92  C5   C6   single    1.477  0.020  1.477
 Q92  C6   C7   aromatic  1.419  0.020  1.419
 Q92  C6   C14  aromatic  1.375  0.020  1.375
 Q92  C7   C8   aromatic  1.366  0.020  1.366
 Q92  C8   C9   aromatic  1.413  0.020  1.413
 Q92  C14  C13  aromatic  1.411  0.020  1.411
 Q92  C9   C13  aromatic  1.416  0.020  1.416
 Q92  C9   N    aromatic  1.354  0.020  1.354
 Q92  C13  C12  aromatic  1.413  0.020  1.413
 Q92  N    C10  aromatic  1.307  0.020  1.307
 Q92  C12  C11  aromatic  1.366  0.020  1.366
 Q92  C10  C11  aromatic  1.411  0.020  1.411
 Q92  C10  H5   single    0.930  0.020  1.080
 Q92  C11  H6   single    0.930  0.020  1.080
 Q92  C12  H7   single    0.930  0.020  1.080
 Q92  C14  H8   single    0.930  0.020  1.080
 Q92  C15  H9   single    0.930  0.020  1.080
 Q92  C2   H    single    0.930  0.020  1.080
 Q92  C3   H1   single    0.930  0.020  1.080
 Q92  C4   H2   single    0.930  0.020  1.080
 Q92  C7   H3   single    0.930  0.020  1.080
 Q92  C8   H4   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
 Q92  C9   N    C10  118.14  3.000
 Q92  C2   C1   C15  118.68  3.000
 Q92  C15  C1   C    120.48  3.000
 Q92  C2   C1   C    120.84  3.000
 Q92  H5   C10  C11  119.30  3.000
 Q92  H5   C10  N    116.71  3.000
 Q92  C11  C10  N    123.98  3.000
 Q92  H6   C11  C12  121.57  3.000
 Q92  H6   C11  C10  119.75  3.000
 Q92  C12  C11  C10  118.69  3.000
 Q92  H7   C12  C13  119.70  3.000
 Q92  H7   C12  C11  121.15  3.000
 Q92  C13  C12  C11  119.15  3.000
 Q92  C9   C13  C14  119.71  3.000
 Q92  C9   C13  C12  117.56  3.000
 Q92  C14  C13  C12  122.73  3.000
 Q92  H8   C14  C6   120.39  3.000
 Q92  H8   C14  C13  118.33  3.000
 Q92  C6   C14  C13  121.27  3.000
 Q92  H9   C15  C5   119.82  3.000
 Q92  H9   C15  C1   118.47  3.000
 Q92  C5   C15  C1   121.69  3.000
 Q92  H    C2   C3   120.00  3.000
 Q92  H    C2   C1   119.57  3.000
 Q92  C3   C2   C1   120.43  3.000
 Q92  H1   C3   C4   119.64  3.000
 Q92  H1   C3   C2   120.02  3.000
 Q92  C4   C3   C2   120.34  3.000
 Q92  H2   C4   C5   120.07  3.000
 Q92  H2   C4   C3   119.60  3.000
 Q92  C5   C4   C3   120.31  3.000
 Q92  C6   C5   C4   120.71  3.000
 Q92  C6   C5   C15  120.74  3.000
 Q92  C4   C5   C15  118.55  3.000
 Q92  C7   C6   C5   120.27  3.000
 Q92  C7   C6   C14  118.45  3.000
 Q92  C5   C6   C14  121.28  3.000
 Q92  H3   C7   C8   119.17  3.000
 Q92  H3   C7   C6   119.28  3.000
 Q92  C8   C7   C6   121.54  3.000
 Q92  H4   C8   C9   118.62  3.000
 Q92  H4   C8   C7   120.82  3.000
 Q92  C9   C8   C7   120.56  3.000
 Q92  C8   C9   C13  118.47  3.000
 Q92  C13  C9   N    122.47  3.000
 Q92  C8   C9   N    119.06  3.000
 Q92  O1   C    C1   116.51  3.000
 Q92  O1   C    O    126.85  3.000
 Q92  C1   C    O    116.64  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
 Q92  CONST_01  C7   C8   C9   N     180.00   0.0  0
 Q92  CONST_02  C14  C13  C9   N     180.00   0.0  0
 Q92  CONST_03  C12  C13  C9   N       0.00   0.0  0
 Q92  CONST_04  C12  C11  C10  N       0.00   0.0  0
 Q92  CONST_05  C4   C3   C2   C1      0.00   0.0  0
 Q92  CONST_06  C4   C5   C15  C1      0.00   0.0  0
 Q92  CONST_07  C6   C5   C15  C1    180.00   0.0  0
 Q92  CONST_08  C8   C9   N    C10   180.00   0.0  0
 Q92  CONST_09  C13  C9   N    C10     0.00   0.0  0
 Q92  CONST_10  C13  C12  C11  C10     0.00   0.0  0
 Q92  CONST_11  C14  C13  C12  C11   180.00   0.0  0
 Q92  CONST_12  C9   C13  C12  C11     0.00   0.0  0
 Q92  CONST_13  C9   N    C10  C11     0.00   0.0  0
 Q92  CONST_14  C6   C14  C13  C12   180.00   0.0  0
 Q92  CONST_15  C8   C9   C13  C12   180.00   0.0  0
 Q92  CONST_16  C5   C6   C14  C13   180.00   0.0  0
 Q92  CONST_17  C7   C6   C14  C13     0.00   0.0  0
 Q92  CONST_18  C7   C8   C9   C13     0.00   0.0  0
 Q92  CONST_21  C8   C7   C6   C14     0.00   0.0  0
 Q92  CONST_22  C8   C9   C13  C14     0.00   0.0  0
 Q92  CONST_23  C3   C2   C1   C15     0.00   0.0  0
 Q92  CONST_24  C3   C4   C5   C15     0.00   0.0  0
 Q92  CONST_26  C5   C4   C3   C2      0.00   0.0  0
 Q92  CONST_27  C5   C15  C1   C2      0.00   0.0  0
 Q92  CONST_28  C6   C5   C4   C3    180.00   0.0  0
 Q92  CONST_30  C8   C7   C6   C5    180.00   0.0  0
 Q92  CONST_31  C9   C8   C7   C6      0.00   0.0  0
 Q92  CONST_32  C9   C13  C14  C6      0.00   0.0  0
 Q92  CONST_33  C3   C2   C1   C     180.00   0.0  0
 Q92  CONST_34  C5   C15  C1   C     180.00   0.0  0
 Q92  CONST_35  H4   C8   C9   N       0.00   0.0  0
 Q92  CONST_36  H6   C11  C10  N     180.00   0.0  0
 Q92  CONST_37  H1   C3   C2   C1    180.00   0.0  0
 Q92  CONST_38  H7   C12  C11  C10   180.00   0.0  0
 Q92  CONST_39  H8   C14  C13  C12     0.00   0.0  0
 Q92  CONST_40  H5   C10  C11  C12   180.00   0.0  0
 Q92  CONST_41  H3   C7   C6   C14   180.00   0.0  0
 Q92  CONST_42  H    C2   C1   C15   180.00   0.0  0
 Q92  CONST_43  H2   C4   C5   C15   180.00   0.0  0
 Q92  CONST_44  H9   C15  C1   C2    180.00   0.0  0
 Q92  Var_01    C2   C1   C    O    -179.93  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
 Q92  plan-1  C1   0.020
 Q92  plan-1  C15  0.020
 Q92  plan-1  C2   0.020
 Q92  plan-1  C3   0.020
 Q92  plan-1  C4   0.020
 Q92  plan-1  C5   0.020
 Q92  plan-1  C6   0.020
 Q92  plan-1  H9   0.020
 Q92  plan-1  H    0.020
 Q92  plan-1  H1   0.020
 Q92  plan-1  H2   0.020
 Q92  plan-1  C    0.020
 Q92  plan-2  N    0.020
 Q92  plan-2  C10  0.020
 Q92  plan-2  C11  0.020
 Q92  plan-2  C12  0.020
 Q92  plan-2  C13  0.020
 Q92  plan-2  C14  0.020
 Q92  plan-2  C5   0.020
 Q92  plan-2  C6   0.020
 Q92  plan-2  C7   0.020
 Q92  plan-2  C8   0.020
 Q92  plan-2  C9   0.020
 Q92  plan-2  H5   0.020
 Q92  plan-2  H6   0.020
 Q92  plan-2  H7   0.020
 Q92  plan-2  H8   0.020
 Q92  plan-2  H3   0.020
 Q92  plan-2  H4   0.020
 Q92  plan-3  O    0.020
 Q92  plan-3  C1   0.020
 Q92  plan-3  O1   0.020
 Q92  plan-3  C    0.020

