# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 12:37:13 2021
#   Inital geometry file: a 85 line input string
#   Ligand name: ~{N}-quinolin-6-ylbenzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(Nc1ccc2ncccc2c1)c3ccccc3
#
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
 LWD  LWD  ~{N}-quinolin-6-ylbenzamide  ligand  31  19  .  2022-03-22  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LWD
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
 LWD  N1   N  N     0  -0.427  -11.0363  -20.4599   4.6149
 LWD  C4   C  CR16  0  -0.291  -16.6338  -20.4028  -1.6428
 LWD  C5   C  CR16  0  -0.240  -17.6125  -20.2282  -2.6107
 LWD  C6   C  C     0   0.525  -14.2104  -20.7955  -1.0218
 LWD  C7   C  CR6   0   0.391  -13.5485  -20.2977   1.2955
 LWD  C8   C  CR16  0  -0.293  -12.7827  -21.4558   1.5811
 LWD  C10  C  CR66  0   0.196  -11.8631  -20.3810   3.5462
 LWD  C13  C  CR16  0  -0.186  -12.5410  -18.1428   4.1634
 LWD  C15  C  CR16  0  -0.084  -10.9648  -19.4306   5.4164
 LWD  N    N  NH1   0  -0.760  -14.4239  -20.2452   0.2037
 LWD  C    C  CR16  0  -0.248  -17.2683  -20.2176  -3.9553
 LWD  O    O  O     0  -0.457  -13.2028  -21.4166  -1.3093
 LWD  C1   C  CR16  0  -0.242  -15.9427  -20.3952  -4.3321
 LWD  C11  C  CR66  0   0.090  -12.6468  -19.2342   3.2720
 LWD  C12  C  CR16  0  -0.418  -13.4797  -19.2132   2.1356
 LWD  C14  C  CR16  0  -0.326  -11.6995  -18.2394   5.2344
 LWD  C2   C  CR16  0  -0.264  -14.9656  -20.5838  -3.3680
 LWD  C3   C  CR6   0  -0.048  -15.3016  -20.5752  -2.0152
 LWD  C9   C  CR16  0  -0.290  -11.9617  -21.4869   2.6724
 LWD  H2   H  HCR6  0   0.267  -18.6454  -20.1061  -2.3130
 LWD  H3   H  HCR6  0   0.278  -12.8559  -22.3279   0.9503
 LWD  H4   H  HCR6  0   0.273  -13.1237  -17.2465   3.9887
 LWD  H5   H  HCR6  0   0.264  -10.2960  -19.5184   6.2660
 LWD  H6   H  HNH1  0   0.421  -15.1706  -19.5720   0.2828
 LWD  H7   H  HCR6  0   0.267  -18.0318  -20.0767  -4.7089
 LWD  H8   H  HCR6  0   0.265  -15.6713  -20.3903  -5.3795
 LWD  H9   H  HCR6  0   0.274  -14.0676  -18.3258   1.9290
 LWD  H10  H  HCR6  0   0.273  -11.5870  -17.4269   5.9386
 LWD  H11  H  HCR6  0   0.263  -13.9357  -20.7287  -3.6663
 LWD  H12  H  HCR6  0   0.265  -11.3789  -22.3725   2.8916
 LWD  H1   H  HCR6  0   0.265  -16.9296  -20.4297  -0.6013

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
 LWD  C1   C    aromatic  1.390  0.020  1.390
 LWD  C1   C2   aromatic  1.386  0.020  1.386
 LWD  C    C5   aromatic  1.388  0.020  1.388
 LWD  C2   C3   aromatic  1.394  0.020  1.394
 LWD  C5   C4   aromatic  1.387  0.020  1.387
 LWD  C3   C4   aromatic  1.394  0.020  1.394
 LWD  C3   C6   single    1.492  0.020  1.492
 LWD  O    C6   double    1.218  0.020  1.218
 LWD  C6   N    single    1.360  0.020  1.360
 LWD  N    C7   single    1.400  0.020  1.400
 LWD  C7   C8   aromatic  1.418  0.020  1.418
 LWD  C7   C12  aromatic  1.374  0.020  1.374
 LWD  C8   C9   aromatic  1.366  0.020  1.366
 LWD  C12  C11  aromatic  1.409  0.020  1.409
 LWD  C9   C10  aromatic  1.413  0.020  1.413
 LWD  C11  C10  aromatic  1.416  0.020  1.416
 LWD  C11  C13  aromatic  1.413  0.020  1.413
 LWD  C10  N1   aromatic  1.353  0.020  1.353
 LWD  C13  C14  aromatic  1.366  0.020  1.366
 LWD  N1   C15  aromatic  1.307  0.020  1.307
 LWD  C14  C15  aromatic  1.411  0.020  1.411
 LWD  C4   H1   single    0.930  0.020  1.080
 LWD  C5   H2   single    0.930  0.020  1.080
 LWD  C8   H3   single    0.930  0.020  1.080
 LWD  C13  H4   single    0.930  0.020  1.080
 LWD  C15  H5   single    0.930  0.020  1.080
 LWD  N    H6   single    0.860  0.020  1.020
 LWD  C    H7   single    0.930  0.020  1.080
 LWD  C1   H8   single    0.930  0.020  1.080
 LWD  C12  H9   single    0.930  0.020  1.080
 LWD  C14  H10  single    0.930  0.020  1.080
 LWD  C2   H11  single    0.930  0.020  1.080
 LWD  C9   H12  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
 LWD  C15  N1   C10  118.16  3.000
 LWD  H1   C4   C3   120.98  3.000
 LWD  H1   C4   C5   118.77  3.000
 LWD  C3   C4   C5   120.22  3.000
 LWD  H2   C5   C    120.16  3.000
 LWD  H2   C5   C4   119.72  3.000
 LWD  C    C5   C4   120.12  3.000
 LWD  C3   C6   O    121.54  3.000
 LWD  O    C6   N    123.28  3.000
 LWD  C3   C6   N    115.17  3.000
 LWD  C12  C7   N    118.59  3.000
 LWD  C12  C7   C8   119.65  3.000
 LWD  N    C7   C8   121.70  3.000
 LWD  H3   C8   C9   119.31  3.000
 LWD  H3   C8   C7   120.39  3.000
 LWD  C9   C8   C7   120.29  3.000
 LWD  C9   C10  C11  118.40  3.000
 LWD  C11  C10  N1   122.56  3.000
 LWD  C9   C10  N1   119.04  3.000
 LWD  H4   C13  C14  121.10  3.000
 LWD  H4   C13  C11  119.80  3.000
 LWD  C14  C13  C11  119.10  3.000
 LWD  H5   C15  C14  119.36  3.000
 LWD  H5   C15  N1   116.77  3.000
 LWD  C14  C15  N1   123.88  3.000
 LWD  H6   N    C7   115.26  3.000
 LWD  H6   N    C6   117.19  3.000
 LWD  C7   N    C6   126.10  3.000
 LWD  H7   C    C1   120.07  3.000
 LWD  H7   C    C5   120.04  3.000
 LWD  C1   C    C5   119.89  3.000
 LWD  H8   C1   C2   119.82  3.000
 LWD  H8   C1   C    120.08  3.000
 LWD  C2   C1   C    120.10  3.000
 LWD  C12  C11  C13  122.79  3.000
 LWD  C13  C11  C10  117.51  3.000
 LWD  C12  C11  C10  119.70  3.000
 LWD  H9   C12  C11  119.10  3.000
 LWD  H9   C12  C7   120.16  3.000
 LWD  C11  C12  C7   120.74  3.000
 LWD  H10  C14  C15  119.75  3.000
 LWD  H10  C14  C13  121.46  3.000
 LWD  C15  C14  C13  118.79  3.000
 LWD  H11  C2   C3   119.86  3.000
 LWD  H11  C2   C1   119.84  3.000
 LWD  C3   C2   C1   120.30  3.000
 LWD  C2   C3   C6   117.97  3.000
 LWD  C6   C3   C4   122.64  3.000
 LWD  C2   C3   C4   119.37  3.000
 LWD  H12  C9   C10  118.52  3.000
 LWD  H12  C9   C8   120.27  3.000
 LWD  C10  C9   C8   121.21  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
 LWD  CONST_01  C8   C9   C10  N1   180.00   0.0  0
 LWD  CONST_02  C12  C11  C10  N1   180.00   0.0  0
 LWD  CONST_03  C13  C11  C10  N1     0.00   0.0  0
 LWD  CONST_04  C13  C14  C15  N1     0.00   0.0  0
 LWD  CONST_05  C1   C    C5   C4     0.00   0.0  0
 LWD  CONST_06  C1   C2   C3   C4     0.00   0.0  0
 LWD  CONST_07  C2   C1   C    C5     0.00   0.0  0
 LWD  CONST_08  C2   C3   C4   C5     0.00   0.0  0
 LWD  CONST_09  C10  C9   C8   C7     0.00   0.0  0
 LWD  CONST_10  C10  C11  C12  C7     0.00   0.0  0
 LWD  CONST_11  C13  C11  C12  C7   180.00   0.0  0
 LWD  CONST_12  C11  C12  C7   C8     0.00   0.0  0
 LWD  CONST_13  C11  C10  C9   C8     0.00   0.0  0
 LWD  CONST_14  C14  C13  C11  C10    0.00   0.0  0
 LWD  CONST_15  C14  C15  N1   C10    0.00   0.0  0
 LWD  CONST_16  C9   C10  C11  C13  180.00   0.0  0
 LWD  CONST_17  C9   C10  N1   C15  180.00   0.0  0
 LWD  CONST_18  C11  C10  N1   C15    0.00   0.0  0
 LWD  CONST_19  C11  C13  C14  C15    0.00   0.0  0
 LWD  CONST_20  C3   C2   C1   C      0.00   0.0  0
 LWD  CONST_21  C3   C4   C5   C      0.00   0.0  0
 LWD  CONST_22  C9   C8   C7   C12    0.00   0.0  0
 LWD  CONST_23  C9   C10  C11  C12    0.00   0.0  0
 LWD  CONST_24  C14  C13  C11  C12  180.00   0.0  0
 LWD  CONST_25  C6   C3   C4   C5   180.00   0.0  0
 LWD  CONST_26  C1   C2   C3   C6   180.00   0.0  0
 LWD  CONST_27  C9   C8   C7   N    180.00   0.0  0
 LWD  CONST_28  C11  C12  C7   N    180.00   0.0  0
 LWD  CONST_29  H12  C9   C10  N1     0.00   0.0  0
 LWD  CONST_30  H10  C14  C15  N1   180.00   0.0  0
 LWD  CONST_31  H7   C    C5   C4   180.00   0.0  0
 LWD  CONST_32  H11  C2   C3   C4   180.00   0.0  0
 LWD  CONST_33  H8   C1   C    C5   180.00   0.0  0
 LWD  CONST_34  H9   C12  C7   C8   180.00   0.0  0
 LWD  CONST_35  H3   C8   C9   C10  180.00   0.0  0
 LWD  CONST_36  H4   C13  C11  C10  180.00   0.0  0
 LWD  CONST_37  H5   C15  N1   C10  180.00   0.0  0
 LWD  CONST_38  H1   C4   C5   C    180.00   0.0  0
 LWD  CONST_39  H2   C5   C    C1   180.00   0.0  0
 LWD  CONST_40  C3   C6   N    C7   180.00   0.0  0
 LWD  CONST_44  O    C6   N    C7     0.00   0.0  0
 LWD  Var_01    O    C6   C3   C4   152.15  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
 LWD  plan-1  C4   0.020
 LWD  plan-1  C5   0.020
 LWD  plan-1  C6   0.020
 LWD  plan-1  C    0.020
 LWD  plan-1  C1   0.020
 LWD  plan-1  C2   0.020
 LWD  plan-1  C3   0.020
 LWD  plan-1  H2   0.020
 LWD  plan-1  H7   0.020
 LWD  plan-1  H8   0.020
 LWD  plan-1  H11  0.020
 LWD  plan-1  H1   0.020
 LWD  plan-2  N1   0.020
 LWD  plan-2  C7   0.020
 LWD  plan-2  C8   0.020
 LWD  plan-2  C10  0.020
 LWD  plan-2  C13  0.020
 LWD  plan-2  C15  0.020
 LWD  plan-2  N    0.020
 LWD  plan-2  C11  0.020
 LWD  plan-2  C12  0.020
 LWD  plan-2  C14  0.020
 LWD  plan-2  C9   0.020
 LWD  plan-2  H3   0.020
 LWD  plan-2  H4   0.020
 LWD  plan-2  H5   0.020
 LWD  plan-2  H9   0.020
 LWD  plan-2  H10  0.020
 LWD  plan-2  H12  0.020
 LWD  plan-3  C6   0.020
 LWD  plan-3  C7   0.020
 LWD  plan-3  N    0.020
 LWD  plan-3  O    0.020
 LWD  plan-3  C3   0.020
 LWD  plan-3  H6   0.020

