# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 11:38:52 2021
#   Inital geometry file: a 104 line input string
#   Ligand name: 3-benzyl-6-(1H-pyrazol-4-yl)quinazolin-4(3H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1N(Cc2ccccc2)C=Nc3ccc(cc13)c4c[nH]nc4
#
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
 W4D  W4D  3-benzyl-6-(1H-pyrazol-4-yl)quinazolin-4(3H)-one  ligand  37  23  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_W4D
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
 W4D  C16  C  CR16  0  -0.266  13.3565  -15.6632  47.1489
 W4D  C15  C  CR16  0  -0.240  14.5867  -15.7260  47.7922
 W4D  C17  C  CR16  0  -0.243  12.1889  -15.6361  47.8990
 W4D  C6   C  CR16  0  -0.322  16.5997  -10.6460  53.6418
 W4D  C14  C  CR16  0  -0.292  14.6469  -15.7639  49.1780
 W4D  C18  C  CR16  0  -0.300  12.2531  -15.6646  49.2860
 W4D  C7   C  CR16  0  -0.293  16.9439  -11.9762  53.6154
 W4D  C4   C  CR16  0  -0.391  14.5059  -11.1271  52.5868
 W4D  C20  C  CR15  0  -0.118  15.7864   -7.7009  53.6987
 W4D  C23  C  CR15  0  -0.006  13.8834   -8.1541  52.7014
 W4D  C5   C  CR6   0   0.133  15.3704  -10.1894  53.1285
 W4D  C19  C  CR5   0  -0.098  15.0294   -8.7711  53.1712
 W4D  C3   C  CR66  0  -0.065  14.8437  -12.4801  52.5538
 W4D  C13  C  CR6   0   0.138  13.4795  -15.7325  49.9358
 W4D  C8   C  CR66  0   0.220  16.0688  -12.9234  53.0692
 W4D  C10  C  CR16  0   0.139  15.5978  -15.0761  52.5450
 W4D  C2   C  CR6   0   0.602  13.9181  -13.4528  51.9828
 W4D  C12  C  CH2   0  -0.403  13.5402  -15.8015  51.4394
 W4D  N21  N  N     0  -0.258  15.1626   -6.5480  53.5627
 W4D  N9   N  N     0  -0.461  16.4299  -14.2492  53.0569
 W4D  N22  N  NR15  0  -0.426  14.0194   -6.8485  52.9596
 W4D  N11  N  NR6   0  -0.515  14.3831  -14.7571  52.0131
 W4D  H32  H  HCR6  0   0.258  13.3094  -15.6366  46.0682
 W4D  H31  H  HCR6  0   0.258  15.5003  -15.7500  47.2124
 W4D  H33  H  HCR6  0   0.257  11.2269  -15.5833  47.4056
 W4D  H25  H  HCR6  0   0.257  17.2992   -9.9398  54.0702
 W4D  H30  H  HCR6  0   0.252  15.6140  -15.8215  49.6656
 W4D  H34  H  HCR6  0   0.252  11.3409  -15.6324  49.8698
 W4D  H26  H  HCR6  0   0.269  17.8933  -12.3075  54.0153
 W4D  H24  H  HCR6  0   0.253  13.5503  -10.8233  52.1796
 W4D  H35  H  HCR5  0   0.259  16.7571   -7.7328  54.1705
 W4D  H37  H  HCR5  0   0.292  13.0039   -8.5420  52.2142
 W4D  H27  H  HCR6  0   0.297  15.8459  -16.1310  52.5194
 W4D  H29  H  HCH2  0   0.290  12.5414  -15.7264  51.8670
 W4D  H28  H  HCH2  0   0.292  13.9548  -16.7582  51.7576
 W4D  H36  H  HNR5  0   0.426  13.3600   -6.1189  52.7399
 W4D  O1   O  O     0  -0.446  12.8255  -13.1884  51.5173

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
 W4D  C16  C17  aromatic  1.388  0.020  1.388
 W4D  C16  C15  aromatic  1.390  0.020  1.390
 W4D  C17  C18  aromatic  1.389  0.020  1.389
 W4D  C15  C14  aromatic  1.388  0.020  1.388
 W4D  C18  C13  aromatic  1.390  0.020  1.390
 W4D  C14  C13  aromatic  1.392  0.020  1.392
 W4D  C13  C12  single    1.506  0.020  1.506
 W4D  C12  N11  single    1.459  0.020  1.459
 W4D  O1   C2   double    1.217  0.020  1.217
 W4D  N11  C2   single    1.385  0.020  1.385
 W4D  N11  C10  single    1.364  0.020  1.364
 W4D  C2   C3   single    1.459  0.020  1.459
 W4D  C10  N9   double    1.280  0.020  1.280
 W4D  C3   C4   aromatic  1.395  0.020  1.395
 W4D  C3   C8   aromatic  1.401  0.020  1.401
 W4D  C4   C5   aromatic  1.386  0.020  1.386
 W4D  N9   C8   single    1.374  0.020  1.374
 W4D  C8   C7   aromatic  1.401  0.020  1.401
 W4D  C5   C19  single    1.459  0.020  1.459
 W4D  C5   C6   aromatic  1.408  0.020  1.408
 W4D  C19  C23  aromatic  1.384  0.020  1.384
 W4D  C19  C20  aromatic  1.413  0.020  1.413
 W4D  C23  N22  aromatic  1.338  0.020  1.338
 W4D  C20  N21  aromatic  1.318  0.020  1.318
 W4D  N22  N21  aromatic  1.327  0.020  1.327
 W4D  C7   C6   aromatic  1.374  0.020  1.374
 W4D  C16  H32  single    0.930  0.020  1.080
 W4D  C15  H31  single    0.930  0.020  1.080
 W4D  C17  H33  single    0.930  0.020  1.080
 W4D  C6   H25  single    0.930  0.020  1.080
 W4D  C14  H30  single    0.930  0.020  1.080
 W4D  C18  H34  single    0.930  0.020  1.080
 W4D  C7   H26  single    0.930  0.020  1.080
 W4D  C4   H24  single    0.930  0.020  1.080
 W4D  C20  H35  single    0.930  0.020  1.080
 W4D  C23  H37  single    0.930  0.020  1.080
 W4D  C10  H27  single    0.930  0.020  1.080
 W4D  C12  H29  single    0.970  0.020  1.090
 W4D  C12  H28  single    0.970  0.020  1.090
 W4D  N22  H36  single    0.860  0.020  1.020

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
 W4D  H32  C16  C17  120.18  3.000
 W4D  H32  C16  C15  120.13  3.000
 W4D  C17  C16  C15  119.70  3.000
 W4D  H31  C15  C14  119.85  3.000
 W4D  H31  C15  C16  120.02  3.000
 W4D  C14  C15  C16  120.13  3.000
 W4D  H33  C17  C18  119.83  3.000
 W4D  H33  C17  C16  120.15  3.000
 W4D  C18  C17  C16  120.03  3.000
 W4D  H25  C6   C5   119.80  3.000
 W4D  H25  C6   C7   118.50  3.000
 W4D  C5   C6   C7   121.70  3.000
 W4D  H30  C14  C13  120.28  3.000
 W4D  H30  C14  C15  119.28  3.000
 W4D  C13  C14  C15  120.44  3.000
 W4D  H34  C18  C13  119.50  3.000
 W4D  H34  C18  C17  119.91  3.000
 W4D  C13  C18  C17  120.59  3.000
 W4D  H26  C7   C8   119.03  3.000
 W4D  H26  C7   C6   120.60  3.000
 W4D  C8   C7   C6   120.37  3.000
 W4D  H24  C4   C3   118.50  3.000
 W4D  H24  C4   C5   120.53  3.000
 W4D  C3   C4   C5   120.97  3.000
 W4D  H35  C20  N21  119.77  3.000
 W4D  H35  C20  C19  128.49  3.000
 W4D  N21  C20  C19  111.74  3.000
 W4D  H37  C23  N22  121.43  3.000
 W4D  H37  C23  C19  131.98  3.000
 W4D  N22  C23  C19  106.59  3.000
 W4D  C19  C5   C4   121.56  3.000
 W4D  C19  C5   C6   120.56  3.000
 W4D  C4   C5   C6   117.88  3.000
 W4D  C5   C19  C23  128.10  3.000
 W4D  C23  C19  C20  103.46  3.000
 W4D  C5   C19  C20  128.45  3.000
 W4D  C2   C3   C8   119.19  3.000
 W4D  C8   C3   C4   120.66  3.000
 W4D  C2   C3   C4   120.15  3.000
 W4D  C12  C13  C18  120.31  3.000
 W4D  C12  C13  C14  120.56  3.000
 W4D  C18  C13  C14  119.12  3.000
 W4D  N9   C8   C3   122.12  3.000
 W4D  N9   C8   C7   119.46  3.000
 W4D  C3   C8   C7   118.41  3.000
 W4D  H27  C10  N11  114.98  3.000
 W4D  H27  C10  N9   119.30  3.000
 W4D  N11  C10  N9   125.72  3.000
 W4D  O1   C2   N11  120.96  3.000
 W4D  N11  C2   C3   113.97  3.000
 W4D  O1   C2   C3   125.07  3.000
 W4D  H28  C12  H29  107.14  3.000
 W4D  H28  C12  N11  107.08  3.000
 W4D  H29  C12  N11  109.03  3.000
 W4D  H28  C12  C13  110.29  3.000
 W4D  H29  C12  C13  110.59  3.000
 W4D  N11  C12  C13  112.51  3.000
 W4D  N22  N21  C20  104.86  3.000
 W4D  C10  N9   C8   117.13  3.000
 W4D  H36  N22  N21  119.92  3.000
 W4D  H36  N22  C23  126.73  3.000
 W4D  N21  N22  C23  113.35  3.000
 W4D  C12  N11  C2   118.13  3.000
 W4D  C2   N11  C10  121.86  3.000
 W4D  C12  N11  C10  120.01  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
 W4D  CONST_01  C13  C18  C17  C16    0.00   0.0  0
 W4D  CONST_02  C13  C14  C15  C16    0.00   0.0  0
 W4D  CONST_03  C18  C17  C16  C15    0.00   0.0  0
 W4D  CONST_04  C18  C13  C14  C15    0.00   0.0  0
 W4D  CONST_05  C14  C15  C16  C17    0.00   0.0  0
 W4D  CONST_06  C14  C13  C18  C17    0.00   0.0  0
 W4D  CONST_07  C3   C4   C5   C6     0.00   0.0  0
 W4D  CONST_08  C23  C19  C5   C6   180.00   0.0  0
 W4D  CONST_09  C20  C19  C5   C6     0.00   0.0  0
 W4D  CONST_10  C3   C8   C7   C6     0.00   0.0  0
 W4D  CONST_11  C4   C3   C8   C7     0.00   0.0  0
 W4D  CONST_12  C4   C5   C6   C7     0.00   0.0  0
 W4D  CONST_13  C19  C5   C6   C7   180.00   0.0  0
 W4D  CONST_14  C23  C19  C5   C4     0.00   0.0  0
 W4D  CONST_15  C20  C19  C5   C4   180.00   0.0  0
 W4D  CONST_16  N22  C23  C19  C20    0.00   0.0  0
 W4D  CONST_17  C23  N22  N21  C20    0.00   0.0  0
 W4D  CONST_18  N21  C20  C19  C23    0.00   0.0  0
 W4D  CONST_19  C8   C3   C4   C5     0.00   0.0  0
 W4D  CONST_20  N22  C23  C19  C5   180.00   0.0  0
 W4D  CONST_21  N21  C20  C19  C5   180.00   0.0  0
 W4D  CONST_22  C8   C7   C6   C5     0.00   0.0  0
 W4D  CONST_23  C3   C4   C5   C19  180.00   0.0  0
 W4D  CONST_24  N21  N22  C23  C19    0.00   0.0  0
 W4D  CONST_25  N22  N21  C20  C19    0.00   0.0  0
 W4D  CONST_26  C10  N11  C2   C3     0.00   0.0  0
 W4D  CONST_27  N11  C10  N9   C8     0.00   0.0  0
 W4D  CONST_28  N9   C10  N11  C2     0.00   0.0  0
 W4D  CONST_29  C12  C13  C14  C15  180.00   0.0  0
 W4D  CONST_30  C12  C13  C18  C17  180.00   0.0  0
 W4D  CONST_31  C12  N11  C2   C3   180.00   0.0  0
 W4D  CONST_32  O1   C2   N11  C10  180.00   0.0  0
 W4D  CONST_33  N9   C10  N11  C12  180.00   0.0  0
 W4D  CONST_34  H34  C18  C17  C16  180.00   0.0  0
 W4D  CONST_35  H30  C14  C15  C16  180.00   0.0  0
 W4D  CONST_36  H33  C17  C16  C15  180.00   0.0  0
 W4D  CONST_37  H31  C15  C16  C17  180.00   0.0  0
 W4D  CONST_38  H24  C4   C5   C6   180.00   0.0  0
 W4D  CONST_39  H32  C16  C15  C14  180.00   0.0  0
 W4D  CONST_40  H25  C6   C5   C4   180.00   0.0  0
 W4D  CONST_41  H37  C23  C19  C20  180.00   0.0  0
 W4D  CONST_42  H36  N22  N21  C20  180.00   0.0  0
 W4D  CONST_43  H35  C20  C19  C23  180.00   0.0  0
 W4D  CONST_44  H26  C7   C6   C5   180.00   0.0  0
 W4D  CONST_45  H27  C10  N9   C8   180.00   0.0  0
 W4D  CONST_46  O1   C2   N11  C12    0.00   0.0  0
 W4D  Var_01    N11  C12  C13  C14   55.65  30.0  2
 W4D  Var_02    C2   N11  C12  C13   71.47  30.0  3

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
 W4D  plan-1  C20  0.020
 W4D  plan-1  C23  0.020
 W4D  plan-1  C5   0.020
 W4D  plan-1  C19  0.020
 W4D  plan-1  N21  0.020
 W4D  plan-1  N22  0.020
 W4D  plan-1  H35  0.020
 W4D  plan-1  H37  0.020
 W4D  plan-1  H36  0.020
 W4D  plan-2  C16  0.020
 W4D  plan-2  C15  0.020
 W4D  plan-2  C17  0.020
 W4D  plan-2  C14  0.020
 W4D  plan-2  C18  0.020
 W4D  plan-2  C13  0.020
 W4D  plan-2  C12  0.020
 W4D  plan-2  H32  0.020
 W4D  plan-2  H31  0.020
 W4D  plan-2  H33  0.020
 W4D  plan-2  H30  0.020
 W4D  plan-2  H34  0.020
 W4D  plan-3  C6   0.020
 W4D  plan-3  C7   0.020
 W4D  plan-3  C4   0.020
 W4D  plan-3  C5   0.020
 W4D  plan-3  C19  0.020
 W4D  plan-3  C3   0.020
 W4D  plan-3  C8   0.020
 W4D  plan-3  C10  0.020
 W4D  plan-3  C2   0.020
 W4D  plan-3  C12  0.020
 W4D  plan-3  N9   0.020
 W4D  plan-3  N11  0.020
 W4D  plan-3  H25  0.020
 W4D  plan-3  H26  0.020
 W4D  plan-3  H24  0.020
 W4D  plan-3  H27  0.020
 W4D  plan-3  O1   0.020

