# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr  6 18:27:05 2020
#   Inital geometry file: a 81 line input string
#   Ligand name: (2,6-dichlorophenyl)(quinolin-6-yl)methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1cccc(Cl)c1C(=O)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
 5F6  5F6  (2,6-dichlorophenyl)(quinolin-6-yl)methanone  ligand  29  20  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_5F6
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
 5F6  C1   C   CR6   0  -0.089  -2.5960   1.1034   0.1728
 5F6  C2   C   CR16  0  -0.193  -3.7691   1.0402   0.9057
 5F6  C3   C   CR16  0  -0.274  -4.2942  -0.2028   1.2247
 5F6  C11  C   CR6   0  -0.018   0.6072   0.0442  -0.3896
 5F6  C12  C   CR16  0  -0.265   0.6763  -0.0098   1.0231
 5F6  C13  C   CR16  0  -0.282   1.8825  -0.0079   1.6635
 5F6  C14  C   CR66  0   0.218   3.0857   0.0464   0.9251
 5F6  C15  C   CR66  0   0.090   3.0205   0.1004  -0.4904
 5F6  C16  C   CR16  0  -0.325   1.7677   0.0988  -1.1278
 5F6  C18  C   CR16  0  -0.067   5.3660   0.0947   0.8963
 5F6  C19  C   CR16  0  -0.326   5.4131   0.1499  -0.5143
 5F6  C20  C   CR16  0  -0.171   4.2382   0.1526  -1.2069
 5F6  C4   C   CR16  0  -0.193  -3.6571  -1.3678   0.8252
 5F6  C5   C   CR6   0  -0.089  -2.4849  -1.2722   0.0945
 5F6  C6   C   CR6   0   0.086  -1.9378  -0.0436  -0.2484
 5F6  CL7  CL  CL    0  -0.100  -1.9112   2.6433  -0.2158
 5F6  CL8  CL  CL    0  -0.099  -1.6610  -2.7117  -0.3957
 5F6  C9   C   C     0   0.345  -0.6932   0.0414  -1.0911
 5F6  O10  O   O     0  -0.343  -0.7956   0.1029  -2.2936
 5F6  N17  N   N     0  -0.430   4.2622   0.0447   1.5937
 5F6  H1   H   HCR6  0   0.293  -4.2658   1.9469   1.2215
 5F6  H2   H   HCR6  0   0.286  -5.2100  -0.2648   1.7961
 5F6  H3   H   HCR6  0   0.268  -0.2307  -0.0535   1.6117
 5F6  H4   H   HCR6  0   0.272   1.9380  -0.0479   2.7432
 5F6  H5   H   HCR6  0   0.278   1.7287   0.1391  -2.2097
 5F6  H6   H   HCR6  0   0.273   6.2947   0.0931   1.4570
 5F6  H7   H   HCR6  0   0.279   6.3685   0.1883  -1.0181
 5F6  H8   H   HCR6  0   0.281   4.2228   0.1931  -2.2888
 5F6  H9   H   HCR6  0   0.293  -4.0673  -2.3358   1.0765

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
 5F6  C19  C20  aromatic  1.364  0.020  1.364
 5F6  C19  C18  aromatic  1.412  0.020  1.412
 5F6  C20  C15  aromatic  1.414  0.020  1.414
 5F6  C18  N17  aromatic  1.307  0.020  1.307
 5F6  C15  C16  aromatic  1.406  0.020  1.406
 5F6  C15  C14  aromatic  1.418  0.020  1.418
 5F6  C16  C11  aromatic  1.376  0.020  1.376
 5F6  N17  C14  aromatic  1.353  0.020  1.353
 5F6  C14  C13  aromatic  1.413  0.020  1.413
 5F6  O10  C9   double    1.208  0.020  1.208
 5F6  C11  C9   single    1.478  0.020  1.478
 5F6  C11  C12  aromatic  1.415  0.020  1.415
 5F6  C9   C6   single    1.505  0.020  1.505
 5F6  C13  C12  aromatic  1.366  0.020  1.366
 5F6  CL7  C1   single    1.729  0.020  1.729
 5F6  C6   C1   aromatic  1.388  0.020  1.388
 5F6  C6   C5   aromatic  1.388  0.020  1.388
 5F6  CL8  C5   single    1.730  0.020  1.730
 5F6  C1   C2   aromatic  1.385  0.020  1.385
 5F6  C5   C4   aromatic  1.385  0.020  1.385
 5F6  C2   C3   aromatic  1.387  0.020  1.387
 5F6  C4   C3   aromatic  1.387  0.020  1.387
 5F6  C2   H1   single    0.930  0.020  1.080
 5F6  C3   H2   single    0.930  0.020  1.080
 5F6  C12  H3   single    0.930  0.020  1.080
 5F6  C13  H4   single    0.930  0.020  1.080
 5F6  C16  H5   single    0.930  0.020  1.080
 5F6  C18  H6   single    0.930  0.020  1.080
 5F6  C19  H7   single    0.930  0.020  1.080
 5F6  C20  H8   single    0.930  0.020  1.080
 5F6  C4   H9   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
 5F6  CL7  C1   C6   118.68  3.000
 5F6  C6   C1   C2   121.65  3.000
 5F6  CL7  C1   C2   119.67  3.000
 5F6  H1   C2   C3   120.71  3.000
 5F6  H1   C2   C1   120.37  3.000
 5F6  C3   C2   C1   118.91  3.000
 5F6  H2   C3   C4   119.55  3.000
 5F6  H2   C3   C2   119.58  3.000
 5F6  C4   C3   C2   120.86  3.000
 5F6  C9   C11  C16  119.18  3.000
 5F6  C9   C11  C12  121.12  3.000
 5F6  C16  C11  C12  119.71  3.000
 5F6  H3   C12  C13  119.03  3.000
 5F6  H3   C12  C11  120.23  3.000
 5F6  C13  C12  C11  120.74  3.000
 5F6  H4   C13  C14  118.65  3.000
 5F6  H4   C13  C12  120.88  3.000
 5F6  C14  C13  C12  120.47  3.000
 5F6  N17  C14  C15  122.22  3.000
 5F6  N17  C14  C13  118.83  3.000
 5F6  C15  C14  C13  118.95  3.000
 5F6  C20  C15  C16  122.54  3.000
 5F6  C16  C15  C14  119.57  3.000
 5F6  C20  C15  C14  117.88  3.000
 5F6  H5   C16  C15  119.00  3.000
 5F6  H5   C16  C11  120.44  3.000
 5F6  C15  C16  C11  120.55  3.000
 5F6  H6   C18  N17  116.57  3.000
 5F6  H6   C18  C19  119.19  3.000
 5F6  N17  C18  C19  124.24  3.000
 5F6  H7   C19  C20  121.65  3.000
 5F6  H7   C19  C18  119.77  3.000
 5F6  C20  C19  C18  118.59  3.000
 5F6  H8   C20  C19  121.32  3.000
 5F6  H8   C20  C15  119.70  3.000
 5F6  C19  C20  C15  118.99  3.000
 5F6  H9   C4   C5   120.39  3.000
 5F6  H9   C4   C3   120.74  3.000
 5F6  C5   C4   C3   118.88  3.000
 5F6  CL8  C5   C6   118.62  3.000
 5F6  CL8  C5   C4   119.69  3.000
 5F6  C6   C5   C4   121.69  3.000
 5F6  C9   C6   C5   120.94  3.000
 5F6  C5   C6   C1   118.01  3.000
 5F6  C9   C6   C1   121.01  3.000
 5F6  O10  C9   C6   119.33  3.000
 5F6  C6   C9   C11  117.52  3.000
 5F6  O10  C9   C11  123.15  3.000
 5F6  C18  N17  C14  118.08  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
 5F6  CONST_01  C4   C5   C6   C1     0.00   0.0  0
 5F6  CONST_02  C4   C3   C2   C1     0.00   0.0  0
 5F6  CONST_03  C5   C6   C1   C2     0.00   0.0  0
 5F6  CONST_04  C5   C4   C3   C2     0.00   0.0  0
 5F6  CONST_05  C6   C1   C2   C3     0.00   0.0  0
 5F6  CONST_06  C6   C5   C4   C3     0.00   0.0  0
 5F6  CONST_07  C20  C15  C16  C11  180.00   0.0  0
 5F6  CONST_08  C14  C15  C16  C11    0.00   0.0  0
 5F6  CONST_09  C14  C13  C12  C11    0.00   0.0  0
 5F6  CONST_10  C15  C16  C11  C12    0.00   0.0  0
 5F6  CONST_11  C15  C14  C13  C12    0.00   0.0  0
 5F6  CONST_12  N17  C14  C13  C12  180.00   0.0  0
 5F6  CONST_13  C20  C15  C14  C13  180.00   0.0  0
 5F6  CONST_14  C16  C15  C14  C13    0.00   0.0  0
 5F6  CONST_15  C18  N17  C14  C13  180.00   0.0  0
 5F6  CONST_16  C16  C11  C12  C13    0.00   0.0  0
 5F6  CONST_17  C19  C20  C15  C14    0.00   0.0  0
 5F6  CONST_18  C19  C18  N17  C14    0.00   0.0  0
 5F6  CONST_19  C18  C19  C20  C15    0.00   0.0  0
 5F6  CONST_20  C18  N17  C14  C15    0.00   0.0  0
 5F6  CONST_21  C19  C20  C15  C16  180.00   0.0  0
 5F6  CONST_22  N17  C14  C15  C16  180.00   0.0  0
 5F6  CONST_23  N17  C18  C19  C20    0.00   0.0  0
 5F6  CONST_24  N17  C14  C15  C20    0.00   0.0  0
 5F6  CONST_25  CL8  C5   C6   C1   180.00   0.0  0
 5F6  CONST_26  C9   C6   C1   C2   180.00   0.0  0
 5F6  CONST_27  CL7  C1   C2   C3   180.00   0.0  0
 5F6  CONST_28  CL8  C5   C4   C3   180.00   0.0  0
 5F6  CONST_29  C9   C11  C12  C13  180.00   0.0  0
 5F6  CONST_30  C9   C11  C16  C15  180.00   0.0  0
 5F6  CONST_31  C9   C6   C5   C4   180.00   0.0  0
 5F6  CONST_32  CL7  C1   C6   C5   180.00   0.0  0
 5F6  CONST_33  H2   C3   C2   C1   180.00   0.0  0
 5F6  CONST_34  H9   C4   C3   C2   180.00   0.0  0
 5F6  CONST_35  H4   C13  C12  C11  180.00   0.0  0
 5F6  CONST_36  H5   C16  C11  C12  180.00   0.0  0
 5F6  CONST_37  H8   C20  C15  C14  180.00   0.0  0
 5F6  CONST_38  H6   C18  N17  C14  180.00   0.0  0
 5F6  CONST_39  H3   C12  C13  C14  180.00   0.0  0
 5F6  CONST_40  H7   C19  C20  C15  180.00   0.0  0
 5F6  CONST_41  H1   C2   C3   C4   180.00   0.0  0
 5F6  Var_01    C11  C9   C6   C1    92.54  30.0  2
 5F6  Var_02    C6   C9   C11  C12   -0.97  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
 5F6  plan-1  C1   0.020
 5F6  plan-1  C2   0.020
 5F6  plan-1  C3   0.020
 5F6  plan-1  C4   0.020
 5F6  plan-1  C5   0.020
 5F6  plan-1  C6   0.020
 5F6  plan-1  CL7  0.020
 5F6  plan-1  CL8  0.020
 5F6  plan-1  C9   0.020
 5F6  plan-1  H1   0.020
 5F6  plan-1  H2   0.020
 5F6  plan-1  H9   0.020
 5F6  plan-2  C11  0.020
 5F6  plan-2  C12  0.020
 5F6  plan-2  C13  0.020
 5F6  plan-2  C14  0.020
 5F6  plan-2  C15  0.020
 5F6  plan-2  C16  0.020
 5F6  plan-2  C18  0.020
 5F6  plan-2  C19  0.020
 5F6  plan-2  C20  0.020
 5F6  plan-2  C9   0.020
 5F6  plan-2  N17  0.020
 5F6  plan-2  H3   0.020
 5F6  plan-2  H4   0.020
 5F6  plan-2  H5   0.020
 5F6  plan-2  H6   0.020
 5F6  plan-2  H7   0.020
 5F6  plan-2  H8   0.020
 5F6  plan-3  C11  0.020
 5F6  plan-3  C6   0.020
 5F6  plan-3  C9   0.020
 5F6  plan-3  O10  0.020

