# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 06:47:37 2020
#   Inital geometry file: a 76 line input string
#   Ligand name: 6-(4-fluorophenyl)quinolin-8-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1cc(cc2cccnc12)c3ccc(F)cc3
#
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
 7JS  7JS  6-(4-fluorophenyl)quinolin-8-ol  ligand  28  18  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7JS
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
 7JS  C4   C  CR16  0  -0.425  -0.4265   1.3730   0.2487
 7JS  C5   C  CR66  0   0.120  -2.0144  -0.8858  -0.1874
 7JS  C6   C  CR16  0  -0.425  -0.6090  -0.9974  -0.1985
 7JS  C7   C  CR6   0   0.075   1.6494   0.0057   0.0083
 7JS  C10  C  CR16  0  -0.290   2.2882  -1.1220   0.5264
 7JS  C13  C  CR16  0  -0.397   3.8227   0.9298  -0.5431
 7JS  C17  C  CR16  0  -0.061  -4.7295  -0.4616  -0.1325
 7JS  C12  C  CR6   0   0.518   4.4145  -0.2048  -0.0232
 7JS  C9   C  CR16  0  -0.289   2.4400   1.0266  -0.5216
 7JS  C14  C  CR16  0  -0.397   3.6694  -1.2363   0.5147
 7JS  C1   C  CR6   0   0.106   0.1764   0.1121   0.0173
 7JS  C2   C  CR6   0   0.351  -1.7898   1.5078   0.2607
 7JS  O11  O  OH1   0  -0.622  -2.3684   2.6925   0.4847
 7JS  C16  C  CR16  0  -0.186  -2.8917  -1.9723  -0.4053
 7JS  C18  C  CR16  0  -0.334  -4.2423  -1.7621  -0.3776
 7JS  N8   N  N     0  -0.458  -3.9480   0.5664   0.0695
 7JS  C3   C  CR66  0   0.110  -2.6148   0.3695   0.0424
 7JS  H1   H  HCR6  0   0.266   0.1921   2.2413   0.4393
 7JS  H2   H  HCR6  0   0.258  -0.1626  -1.9627  -0.4037
 7JS  H3   H  HCR6  0   0.267   1.7046  -1.9203   0.9660
 7JS  H4   H  HCR6  0   0.283   4.4258   1.7230  -0.9649
 7JS  H5   H  HCR6  0   0.272  -5.7983  -0.2815  -0.1073
 7JS  H6   H  HCR6  0   0.268   1.9764   1.9075  -0.9461
 7JS  H7   H  HCR6  0   0.283   4.1555  -2.1102   0.9278
 7JS  H8   H  HOH1  0   0.470  -3.3300   2.5575   0.4540
 7JS  H9   H  HCR6  0   0.275  -2.4871  -2.9593  -0.5923
 7JS  H10  H  HCR6  0   0.277  -4.9400  -2.5717  -0.5397
 7JS  F15  F  F     0  -0.313   5.7524  -0.3078  -0.0391

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
 7JS  C17  N8   aromatic  1.307  0.020  1.307
 7JS  C17  C18  aromatic  1.410  0.020  1.410
 7JS  N8   C3   aromatic  1.348  0.020  1.348
 7JS  C18  C16  aromatic  1.367  0.020  1.367
 7JS  O11  C2   single    1.337  0.020  1.337
 7JS  C3   C2   aromatic  1.423  0.020  1.423
 7JS  C3   C5   aromatic  1.410  0.020  1.410
 7JS  C16  C5   aromatic  1.413  0.020  1.413
 7JS  C2   C4   aromatic  1.370  0.020  1.370
 7JS  C5   C6   aromatic  1.410  0.020  1.410
 7JS  C4   C1   aromatic  1.417  0.020  1.417
 7JS  C6   C1   aromatic  1.376  0.020  1.376
 7JS  C1   C7   single    1.477  0.020  1.477
 7JS  C10  C7   aromatic  1.396  0.020  1.396
 7JS  C10  C14  aromatic  1.386  0.020  1.386
 7JS  C7   C9   aromatic  1.396  0.020  1.396
 7JS  C14  C12  aromatic  1.381  0.020  1.381
 7JS  C9   C13  aromatic  1.386  0.020  1.386
 7JS  C12  C13  aromatic  1.381  0.020  1.381
 7JS  C12  F15  single    1.342  0.020  1.342
 7JS  C4   H1   single    0.930  0.020  1.080
 7JS  C6   H2   single    0.930  0.020  1.080
 7JS  C10  H3   single    0.930  0.020  1.080
 7JS  C13  H4   single    0.930  0.020  1.080
 7JS  C17  H5   single    0.930  0.020  1.080
 7JS  C9   H6   single    0.930  0.020  1.080
 7JS  C14  H7   single    0.930  0.020  1.080
 7JS  O11  H8   single    0.850  0.020  0.980
 7JS  C16  H9   single    0.930  0.020  1.080
 7JS  C18  H10  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
 7JS  H1   C4   C2   119.21  3.000
 7JS  H1   C4   C1   119.95  3.000
 7JS  C2   C4   C1   120.83  3.000
 7JS  C3   C5   C16  116.43  3.000
 7JS  C16  C5   C6   123.82  3.000
 7JS  C3   C5   C6   119.75  3.000
 7JS  H2   C6   C1   120.86  3.000
 7JS  H2   C6   C5   118.88  3.000
 7JS  C1   C6   C5   120.25  3.000
 7JS  C1   C7   C9   120.97  3.000
 7JS  C9   C7   C10  118.20  3.000
 7JS  C1   C7   C10  120.83  3.000
 7JS  H3   C10  C14  118.68  3.000
 7JS  H3   C10  C7   119.99  3.000
 7JS  C14  C10  C7   121.31  3.000
 7JS  H4   C13  C9   120.72  3.000
 7JS  H4   C13  C12  120.67  3.000
 7JS  C9   C13  C12  118.61  3.000
 7JS  H5   C17  N8   117.08  3.000
 7JS  H5   C17  C18  119.85  3.000
 7JS  N8   C17  C18  123.06  3.000
 7JS  C14  C12  F15  119.02  3.000
 7JS  F15  C12  C13  119.06  3.000
 7JS  C14  C12  C13  121.93  3.000
 7JS  H6   C9   C13  118.56  3.000
 7JS  H6   C9   C7   120.11  3.000
 7JS  C13  C9   C7   121.32  3.000
 7JS  H7   C14  C12  120.63  3.000
 7JS  H7   C14  C10  120.74  3.000
 7JS  C12  C14  C10  118.63  3.000
 7JS  C7   C1   C6   120.67  3.000
 7JS  C7   C1   C4   119.31  3.000
 7JS  C6   C1   C4   120.01  3.000
 7JS  C3   C2   O11  118.92  3.000
 7JS  C3   C2   C4   119.80  3.000
 7JS  O11  C2   C4   121.27  3.000
 7JS  H8   O11  C2   107.45  3.000
 7JS  H9   C16  C18  120.84  3.000
 7JS  H9   C16  C5   119.69  3.000
 7JS  C18  C16  C5   119.46  3.000
 7JS  H10  C18  C16  121.29  3.000
 7JS  H10  C18  C17  119.59  3.000
 7JS  C16  C18  C17  119.12  3.000
 7JS  C3   N8   C17  118.25  3.000
 7JS  N8   C3   C2   116.97  3.000
 7JS  C2   C3   C5   119.36  3.000
 7JS  N8   C3   C5   123.67  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
 7JS  CONST_01  N8   C3   C2   C4   180.00  0.0  0
 7JS  CONST_02  C5   C3   C2   C4     0.00  0.0  0
 7JS  CONST_03  C5   C6   C1   C4     0.00  0.0  0
 7JS  CONST_06  C17  N8   C3   C5     0.00  0.0  0
 7JS  CONST_07  C17  C18  C16  C5     0.00  0.0  0
 7JS  CONST_08  C7   C1   C6   C5   180.00  0.0  0
 7JS  CONST_09  N8   C3   C5   C6   180.00  0.0  0
 7JS  CONST_10  C2   C3   C5   C6     0.00  0.0  0
 7JS  CONST_11  C18  C16  C5   C6   180.00  0.0  0
 7JS  CONST_12  C2   C4   C1   C6     0.00  0.0  0
 7JS  CONST_15  C2   C4   C1   C7   180.00  0.0  0
 7JS  CONST_16  C12  C14  C10  C7     0.00  0.0  0
 7JS  CONST_17  C12  C13  C9   C7     0.00  0.0  0
 7JS  CONST_18  C13  C9   C7   C10    0.00  0.0  0
 7JS  CONST_19  C13  C12  C14  C10    0.00  0.0  0
 7JS  CONST_20  C1   C7   C9   C13  180.00  0.0  0
 7JS  CONST_21  C2   C3   N8   C17  180.00  0.0  0
 7JS  CONST_22  C14  C10  C7   C9     0.00  0.0  0
 7JS  CONST_23  C14  C12  C13  C9     0.00  0.0  0
 7JS  CONST_24  C1   C7   C10  C14  180.00  0.0  0
 7JS  CONST_25  C3   C2   C4   C1     0.00  0.0  0
 7JS  CONST_26  C3   C5   C6   C1     0.00  0.0  0
 7JS  CONST_27  C16  C5   C6   C1   180.00  0.0  0
 7JS  CONST_28  C16  C5   C3   C2   180.00  0.0  0
 7JS  CONST_29  N8   C17  C18  C16    0.00  0.0  0
 7JS  CONST_30  N8   C3   C5   C16    0.00  0.0  0
 7JS  CONST_31  C3   N8   C17  C18    0.00  0.0  0
 7JS  CONST_32  C3   C5   C16  C18    0.00  0.0  0
 7JS  CONST_33  O11  C2   C3   C5   180.00  0.0  0
 7JS  CONST_34  F15  C12  C14  C10  180.00  0.0  0
 7JS  CONST_35  C9   C13  C12  F15  180.00  0.0  0
 7JS  CONST_36  O11  C2   C4   C1   180.00  0.0  0
 7JS  CONST_37  N8   C3   C2   O11    0.00  0.0  0
 7JS  CONST_38  H2   C6   C1   C4   180.00  0.0  0
 7JS  CONST_39  H10  C18  C16  C5   180.00  0.0  0
 7JS  CONST_40  H9   C16  C5   C6     0.00  0.0  0
 7JS  CONST_41  H1   C4   C1   C6   180.00  0.0  0
 7JS  CONST_42  H7   C14  C10  C7   180.00  0.0  0
 7JS  CONST_43  H4   C13  C9   C7   180.00  0.0  0
 7JS  CONST_44  H6   C9   C7   C10  180.00  0.0  0
 7JS  CONST_45  H3   C10  C14  C12  180.00  0.0  0
 7JS  CONST_46  H5   C17  C18  C16  180.00  0.0  0

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
 7JS  plan-1  C7   0.020
 7JS  plan-1  C10  0.020
 7JS  plan-1  C13  0.020
 7JS  plan-1  C12  0.020
 7JS  plan-1  C9   0.020
 7JS  plan-1  C14  0.020
 7JS  plan-1  C1   0.020
 7JS  plan-1  H3   0.020
 7JS  plan-1  H4   0.020
 7JS  plan-1  H6   0.020
 7JS  plan-1  H7   0.020
 7JS  plan-1  F15  0.020
 7JS  plan-2  C4   0.020
 7JS  plan-2  C5   0.020
 7JS  plan-2  C6   0.020
 7JS  plan-2  C7   0.020
 7JS  plan-2  C17  0.020
 7JS  plan-2  C1   0.020
 7JS  plan-2  C2   0.020
 7JS  plan-2  O11  0.020
 7JS  plan-2  C16  0.020
 7JS  plan-2  C18  0.020
 7JS  plan-2  N8   0.020
 7JS  plan-2  C3   0.020
 7JS  plan-2  H1   0.020
 7JS  plan-2  H2   0.020
 7JS  plan-2  H5   0.020
 7JS  plan-2  H9   0.020
 7JS  plan-2  H10  0.020

