# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 18:00:37 2020
#   Inital geometry file: a 82 line input string
#   Ligand name: ~{N}-quinolin-5-ylpyridine-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(Nc1cccc2ncccc12)c3cccnc3
#
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
 8ET  8ET  ~{N}-quinolin-5-ylpyridine-3-carboxamide  ligand  30  19  .  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_8ET
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
 8ET  C4   C  CR16  0  -0.178  -1.8044   1.5478  -0.4531
 8ET  C5   C  CR16  0  -0.320  -2.8706   2.3287  -0.7967
 8ET  C6   C  CR16  0  -0.080  -4.1679   1.7868  -0.6972
 8ET  C7   C  CR6   0   0.328  -0.9896  -0.6591   0.3851
 8ET  C8   C  CR16  0  -0.291  -1.2862  -1.9448   0.7577
 8ET  N2   N  N     0  -0.398   4.2199   1.1302   1.3367
 8ET  C9   C  C     0   0.532   1.3782  -0.7972  -0.2099
 8ET  C10  C  CR6   0  -0.150   2.7069  -0.1522  -0.0055
 8ET  C11  C  CR16  0  -0.147   3.6961  -0.3279  -0.9685
 8ET  C12  C  CR16  0  -0.317   4.9338   0.2545  -0.7688
 8ET  C13  C  CR16  0  -0.051   5.1451   0.9770   0.3976
 8ET  C14  C  CR16  0  -0.075   3.0317   0.5780   1.1348
 8ET  O    O  O     0  -0.450   1.2591  -1.7969  -0.8926
 8ET  C    C  CR16  0  -0.264  -2.6191  -2.3960   0.7606
 8ET  C3   C  CR66  0   0.018  -2.0295   0.2257  -0.0092
 8ET  N    N  N     0  -0.430  -4.4157   0.5652  -0.3096
 8ET  C2   C  CR66  0   0.200  -3.3730  -0.2303   0.0291
 8ET  C1   C  CR16  0  -0.297  -3.6451  -1.5607   0.4163
 8ET  H2   H  HCR6  0   0.264  -0.7993   1.9394  -0.5371
 8ET  H3   H  HCR6  0   0.277  -2.7338   3.3429  -1.1448
 8ET  H4   H  HCR6  0   0.268  -5.0240   2.3998  -0.9585
 8ET  H6   H  HNH1  0   0.417   0.4915   0.7159   0.8306
 8ET  H5   H  HCR6  0   0.275  -0.4992  -2.6159   1.0726
 8ET  H7   H  HCR6  0   0.281   3.4947  -0.9036  -1.8620
 8ET  H8   H  HCR6  0   0.281   5.7251   0.1512  -1.4977
 8ET  H9   H  HCR6  0   0.277   6.1039   1.4481   0.5815
 8ET  H10  H  HCR6  0   0.268   2.3135   0.7060   1.9383
 8ET  H    H  HCR6  0   0.270  -2.8263  -3.4152   1.0579
 8ET  H1   H  HCR6  0   0.265  -4.6741  -1.8953   0.4340
 8ET  N1   N  NH1   0  -0.773   0.3342  -0.1839   0.4042

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
 8ET  O    C9   double    1.216  0.020  1.216
 8ET  C    C8   aromatic  1.407  0.020  1.407
 8ET  C    C1   aromatic  1.367  0.020  1.367
 8ET  C8   C7   aromatic  1.371  0.020  1.371
 8ET  C14  N2   aromatic  1.326  0.020  1.326
 8ET  C14  C10  aromatic  1.392  0.020  1.392
 8ET  N2   C13  aromatic  1.327  0.020  1.327
 8ET  C9   C10  single    1.491  0.020  1.491
 8ET  C9   N1   single    1.358  0.020  1.358
 8ET  C1   C2   aromatic  1.412  0.020  1.412
 8ET  C10  C11  aromatic  1.392  0.020  1.392
 8ET  C7   N1   single    1.407  0.020  1.407
 8ET  C7   C3   aromatic  1.421  0.020  1.421
 8ET  C13  C12  aromatic  1.388  0.020  1.388
 8ET  C2   C3   aromatic  1.419  0.020  1.419
 8ET  C2   N    aromatic  1.355  0.020  1.355
 8ET  C3   C4   aromatic  1.413  0.020  1.413
 8ET  C11  C12  aromatic  1.382  0.020  1.382
 8ET  N    C6   aromatic  1.305  0.020  1.305
 8ET  C4   C5   aromatic  1.366  0.020  1.366
 8ET  C6   C5   aromatic  1.409  0.020  1.409
 8ET  C4   H2   single    0.930  0.020  1.080
 8ET  C5   H3   single    0.930  0.020  1.080
 8ET  C6   H4   single    0.930  0.020  1.080
 8ET  N1   H6   single    0.860  0.020  1.020
 8ET  C8   H5   single    0.930  0.020  1.080
 8ET  C11  H7   single    0.930  0.020  1.080
 8ET  C12  H8   single    0.930  0.020  1.080
 8ET  C13  H9   single    0.930  0.020  1.080
 8ET  C14  H10  single    0.930  0.020  1.080
 8ET  C    H    single    0.930  0.020  1.080
 8ET  C1   H1   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
 8ET  H2   C4   C3   120.74  3.000
 8ET  H2   C4   C5   119.92  3.000
 8ET  C3   C4   C5   119.34  3.000
 8ET  H3   C5   C6   120.00  3.000
 8ET  H3   C5   C4   121.25  3.000
 8ET  C6   C5   C4   118.75  3.000
 8ET  H4   C6   N    116.78  3.000
 8ET  H4   C6   C5   119.47  3.000
 8ET  N    C6   C5   123.75  3.000
 8ET  C3   C7   C8   120.06  3.000
 8ET  C3   C7   N1   118.82  3.000
 8ET  C8   C7   N1   121.12  3.000
 8ET  H5   C8   C    119.33  3.000
 8ET  H5   C8   C7   120.25  3.000
 8ET  C    C8   C7   120.41  3.000
 8ET  C14  N2   C13  117.97  3.000
 8ET  O    C9   C10  121.31  3.000
 8ET  C10  C9   N1   115.33  3.000
 8ET  O    C9   N1   123.35  3.000
 8ET  C14  C10  C11  117.84  3.000
 8ET  C11  C10  C9   118.94  3.000
 8ET  C14  C10  C9   123.16  3.000
 8ET  H7   C11  C12  120.67  3.000
 8ET  H7   C11  C10  120.43  3.000
 8ET  C12  C11  C10  118.90  3.000
 8ET  H8   C12  C13  120.33  3.000
 8ET  H8   C12  C11  121.19  3.000
 8ET  C13  C12  C11  118.48  3.000
 8ET  H9   C13  C12  120.22  3.000
 8ET  H9   C13  N2   116.52  3.000
 8ET  C12  C13  N2   123.26  3.000
 8ET  H10  C14  C10  120.91  3.000
 8ET  H10  C14  N2   115.54  3.000
 8ET  C10  C14  N2   123.52  3.000
 8ET  H    C    C1   120.08  3.000
 8ET  H    C    C8   118.96  3.000
 8ET  C1   C    C8   120.96  3.000
 8ET  C2   C3   C7   119.02  3.000
 8ET  C2   C3   C4   117.38  3.000
 8ET  C7   C3   C4   123.59  3.000
 8ET  C2   N    C6   118.53  3.000
 8ET  C1   C2   N    118.26  3.000
 8ET  N    C2   C3   122.23  3.000
 8ET  C1   C2   C3   119.51  3.000
 8ET  H1   C1   C2   118.63  3.000
 8ET  H1   C1   C    121.37  3.000
 8ET  C2   C1   C    120.00  3.000
 8ET  H6   N1   C9   118.33  3.000
 8ET  H6   N1   C7   117.02  3.000
 8ET  C9   N1   C7   124.40  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
 8ET  CONST_01  C8   C7   C3   C4   180.00   0.0  0
 8ET  CONST_02  C1   C2   C3   C4   180.00   0.0  0
 8ET  CONST_03  N    C2   C3   C4     0.00   0.0  0
 8ET  CONST_04  N    C6   C5   C4     0.00   0.0  0
 8ET  CONST_05  C7   C3   C4   C5   180.00   0.0  0
 8ET  CONST_06  C2   C3   C4   C5     0.00   0.0  0
 8ET  CONST_07  C2   N    C6   C5     0.00   0.0  0
 8ET  CONST_08  C1   C2   N    C6   180.00   0.0  0
 8ET  CONST_09  C3   C2   N    C6     0.00   0.0  0
 8ET  CONST_10  C3   C4   C5   C6     0.00   0.0  0
 8ET  CONST_11  C1   C    C8   C7     0.00   0.0  0
 8ET  CONST_12  C1   C2   C3   C7     0.00   0.0  0
 8ET  CONST_13  N    C2   C3   C7   180.00   0.0  0
 8ET  CONST_14  C2   C1   C    C8     0.00   0.0  0
 8ET  CONST_15  C2   C3   C7   C8     0.00   0.0  0
 8ET  CONST_16  C11  C10  C14  N2     0.00   0.0  0
 8ET  CONST_17  C11  C12  C13  N2     0.00   0.0  0
 8ET  CONST_18  C13  N2   C14  C10    0.00   0.0  0
 8ET  CONST_19  C13  C12  C11  C10    0.00   0.0  0
 8ET  CONST_20  C14  N2   C13  C12    0.00   0.0  0
 8ET  CONST_21  C14  C10  C11  C12    0.00   0.0  0
 8ET  CONST_22  C3   C7   C8   C      0.00   0.0  0
 8ET  CONST_23  C3   C2   C1   C      0.00   0.0  0
 8ET  CONST_24  N    C2   C1   C    180.00   0.0  0
 8ET  CONST_25  N1   C7   C3   C4     0.00   0.0  0
 8ET  CONST_26  C    C8   C7   N1   180.00   0.0  0
 8ET  CONST_27  C2   C3   C7   N1   180.00   0.0  0
 8ET  CONST_28  C9   C10  C14  N2   180.00   0.0  0
 8ET  CONST_29  C12  C11  C10  C9   180.00   0.0  0
 8ET  CONST_30  H4   C6   C5   C4   180.00   0.0  0
 8ET  CONST_31  H2   C4   C5   C6   180.00   0.0  0
 8ET  CONST_32  H    C    C8   C7   180.00   0.0  0
 8ET  CONST_33  H1   C1   C    C8   180.00   0.0  0
 8ET  CONST_34  H8   C12  C13  N2   180.00   0.0  0
 8ET  CONST_35  H10  C14  C10  C11  180.00   0.0  0
 8ET  CONST_36  H9   C13  C12  C11  180.00   0.0  0
 8ET  CONST_37  H7   C11  C12  C13  180.00   0.0  0
 8ET  CONST_38  H5   C8   C7   C3   180.00   0.0  0
 8ET  CONST_39  H3   C5   C4   C3   180.00   0.0  0
 8ET  CONST_40  C10  C9   N1   C7   180.00   0.0  0
 8ET  CONST_44  O    C9   N1   C7     0.00   0.0  0
 8ET  Var_01    C14  C10  C9   N1    28.98  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
 8ET  plan-1  N2   0.020
 8ET  plan-1  C9   0.020
 8ET  plan-1  C10  0.020
 8ET  plan-1  C11  0.020
 8ET  plan-1  C12  0.020
 8ET  plan-1  C13  0.020
 8ET  plan-1  C14  0.020
 8ET  plan-1  H7   0.020
 8ET  plan-1  H8   0.020
 8ET  plan-1  H9   0.020
 8ET  plan-1  H10  0.020
 8ET  plan-2  C4   0.020
 8ET  plan-2  C5   0.020
 8ET  plan-2  C6   0.020
 8ET  plan-2  C7   0.020
 8ET  plan-2  C8   0.020
 8ET  plan-2  C    0.020
 8ET  plan-2  C3   0.020
 8ET  plan-2  N    0.020
 8ET  plan-2  C2   0.020
 8ET  plan-2  C1   0.020
 8ET  plan-2  H2   0.020
 8ET  plan-2  H3   0.020
 8ET  plan-2  H4   0.020
 8ET  plan-2  H5   0.020
 8ET  plan-2  H    0.020
 8ET  plan-2  H1   0.020
 8ET  plan-2  N1   0.020
 8ET  plan-3  C7   0.020
 8ET  plan-3  C9   0.020
 8ET  plan-3  C10  0.020
 8ET  plan-3  O    0.020
 8ET  plan-3  H6   0.020
 8ET  plan-3  N1   0.020

