# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 10:22:16 2020
#   Inital geometry file: a 105 line input string
#   Ligand name: N-(3-methoxybenzyl)-4-oxo-3,4-dihydroquinazoline-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cccc(CNC(=O)C2=Nc3ccccc3C(=O)N2)c1
#
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
 WGG  WGG  N-(3-methoxybenzyl)-4-oxo-3,4-dihydroquinazoline-2-carboxamide  ligand  38  23  .  2021-08-24  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_WGG
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
 WGG  C18  C  CR16  0  -0.252   5.2085   2.5020   0.1193
 WGG  C17  C  CR16  0  -0.237   4.2058   2.9832  -0.7294
 WGG  C7   C  CR16  0  -0.229  -4.2460  -0.8059   1.6742
 WGG  C19  C  CR16  0  -0.276   5.0332   1.3086   0.7862
 WGG  C8   C  CR16  0  -0.320  -3.2354  -1.4114   0.9486
 WGG  C16  C  CR16  0  -0.314   3.0380   2.2746  -0.9103
 WGG  C6   C  CR16  0  -0.392  -5.0296   0.2015   1.1196
 WGG  C4   C  CR16  0  -0.392  -3.7711  -0.0043  -0.9251
 WGG  C20  C  CR66  0  -0.110   3.8542   0.5803   0.6125
 WGG  C3   C  CR6   0   0.143  -2.9957  -1.0056  -0.3648
 WGG  C15  C  CR66  0   0.275   2.8469   1.0603  -0.2403
 WGG  C5   C  CR6   0   0.397  -4.7911   0.6065  -0.1906
 WGG  C21  C  CR6   0   0.552   3.6547  -0.6858   1.3127
 WGG  C13  C  CR6   0   0.397   1.5263  -0.7363   0.1869
 WGG  C11  C  C     0   0.523   0.2647  -1.5498   0.0179
 WGG  C10  C  CH3   0  -0.436  -6.5336   2.2157  -0.1366
 WGG  C2   C  CH2   0  -0.404  -1.8794  -1.6277  -1.1666
 WGG  N14  N  N     0  -0.471   1.6735   0.3702  -0.4398
 WGG  N23  N  NR16  0  -0.703   2.4402  -1.2720   1.0300
 WGG  N1   N  NH1   0  -0.619  -0.5926  -1.0380  -0.8588
 WGG  O22  O  O     0  -0.443   4.4482  -1.2054   2.0734
 WGG  O12  O  O     0  -0.475   0.1201  -2.5824   0.6548
 WGG  O9   O  O2    0  -0.472  -5.4846   1.5682  -0.8285
 WGG  H1   H  HCR6  0   0.271   6.1208   3.0679   0.2507
 WGG  H2   H  HCR6  0   0.274   4.3486   3.9214  -1.2490
 WGG  H3   H  HCR6  0   0.260  -4.4400  -1.1183   2.6922
 WGG  H4   H  HCR6  0   0.273   5.8036   0.9300   1.4445
 WGG  H5   H  HCR6  0   0.249  -2.6362  -2.1956   1.3938
 WGG  H6   H  HCR6  0   0.272   2.2585   2.6397  -1.5659
 WGG  H7   H  HCR6  0   0.279  -5.8117   0.6481   1.7182
 WGG  H8   H  HCR6  0   0.260  -3.5940   0.3157  -1.9460
 WGG  H9   H  HCH3  0   0.260  -6.9539   2.9455  -0.8241
 WGG  H10  H  HCH3  0   0.228  -7.3202   1.5163   0.1591
 WGG  H11  H  HCH3  0   0.228  -6.1742   2.7385   0.7538
 WGG  H12  H  HCH2  0   0.275  -1.8234  -2.6990  -0.9780
 WGG  H13  H  HCH2  0   0.281  -2.0570  -1.4939  -2.2335
 WGG  H14  H  HNR6  0   0.430   2.2162  -2.1572   1.4718
 WGG  H15  H  HNH1  0   0.418  -0.3514  -0.1533  -1.2823

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
 WGG  O9   C10  single    1.414  0.020  1.414
 WGG  O9   C5   single    1.346  0.020  1.346
 WGG  C4   C5   aromatic  1.398  0.020  1.398
 WGG  C4   C3   aromatic  1.385  0.020  1.385
 WGG  C2   C3   single    1.509  0.020  1.509
 WGG  C2   N1   single    1.449  0.020  1.449
 WGG  C5   C6   aromatic  1.392  0.020  1.392
 WGG  C3   C8   aromatic  1.395  0.020  1.395
 WGG  N1   C11  single    1.329  0.020  1.329
 WGG  C6   C7   aromatic  1.392  0.020  1.392
 WGG  C8   C7   aromatic  1.384  0.020  1.384
 WGG  C11  O12  double    1.222  0.020  1.222
 WGG  C11  C13  single    1.511  0.020  1.511
 WGG  N14  C13  double    1.280  0.020  1.280
 WGG  N14  C15  single    1.376  0.020  1.376
 WGG  C16  C15  aromatic  1.400  0.020  1.400
 WGG  C16  C17  aromatic  1.378  0.020  1.378
 WGG  C13  N23  single    1.354  0.020  1.354
 WGG  C15  C20  aromatic  1.404  0.020  1.404
 WGG  C17  C18  aromatic  1.399  0.020  1.399
 WGG  N23  C21  single    1.378  0.020  1.378
 WGG  C20  C21  single    1.461  0.020  1.461
 WGG  C20  C19  aromatic  1.397  0.020  1.397
 WGG  C18  C19  aromatic  1.378  0.020  1.378
 WGG  C21  O22  double    1.216  0.020  1.216
 WGG  C18  H1   single    0.930  0.020  1.080
 WGG  C17  H2   single    0.930  0.020  1.080
 WGG  C7   H3   single    0.930  0.020  1.080
 WGG  C19  H4   single    0.930  0.020  1.080
 WGG  C8   H5   single    0.930  0.020  1.080
 WGG  C16  H6   single    0.930  0.020  1.080
 WGG  C6   H7   single    0.930  0.020  1.080
 WGG  C4   H8   single    0.930  0.020  1.080
 WGG  C10  H9   single    0.970  0.020  1.090
 WGG  C10  H10  single    0.970  0.020  1.090
 WGG  C10  H11  single    0.970  0.020  1.090
 WGG  C2   H12  single    0.970  0.020  1.090
 WGG  C2   H13  single    0.970  0.020  1.090
 WGG  N23  H14  single    0.860  0.020  1.020
 WGG  N1   H15  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
 WGG  H1   C18  C19  120.10  3.000
 WGG  H1   C18  C17  119.89  3.000
 WGG  C19  C18  C17  120.01  3.000
 WGG  H2   C17  C16  119.65  3.000
 WGG  H2   C17  C18  119.67  3.000
 WGG  C16  C17  C18  120.68  3.000
 WGG  H3   C7   C6   118.88  3.000
 WGG  H3   C7   C8   119.85  3.000
 WGG  C6   C7   C8   121.27  3.000
 WGG  H4   C19  C20  119.63  3.000
 WGG  H4   C19  C18  120.46  3.000
 WGG  C20  C19  C18  119.92  3.000
 WGG  H5   C8   C3   120.17  3.000
 WGG  H5   C8   C7   120.37  3.000
 WGG  C3   C8   C7   119.46  3.000
 WGG  H6   C16  C15  118.97  3.000
 WGG  H6   C16  C17  121.10  3.000
 WGG  C15  C16  C17  119.93  3.000
 WGG  H7   C6   C5   121.65  3.000
 WGG  H7   C6   C7   119.05  3.000
 WGG  C5   C6   C7   119.29  3.000
 WGG  H8   C4   C5   119.02  3.000
 WGG  H8   C4   C3   120.19  3.000
 WGG  C5   C4   C3   120.80  3.000
 WGG  C21  C20  C15  119.30  3.000
 WGG  C21  C20  C19  120.51  3.000
 WGG  C15  C20  C19  120.18  3.000
 WGG  C2   C3   C4   119.83  3.000
 WGG  C2   C3   C8   120.49  3.000
 WGG  C4   C3   C8   119.67  3.000
 WGG  N14  C15  C20  121.89  3.000
 WGG  C20  C15  C16  119.28  3.000
 WGG  N14  C15  C16  118.82  3.000
 WGG  O9   C5   C4   116.05  3.000
 WGG  C4   C5   C6   119.51  3.000
 WGG  O9   C5   C6   124.44  3.000
 WGG  O22  C21  N23  121.46  3.000
 WGG  O22  C21  C20  125.54  3.000
 WGG  N23  C21  C20  113.00  3.000
 WGG  N23  C13  N14  124.70  3.000
 WGG  N23  C13  C11  114.85  3.000
 WGG  N14  C13  C11  120.45  3.000
 WGG  O12  C11  N1   126.38  3.000
 WGG  O12  C11  C13  119.71  3.000
 WGG  N1   C11  C13  113.91  3.000
 WGG  H11  C10  H10  108.79  3.000
 WGG  H11  C10  H9   108.73  3.000
 WGG  H10  C10  H9   108.80  3.000
 WGG  H11  C10  O9   111.95  3.000
 WGG  H10  C10  O9   111.92  3.000
 WGG  H9   C10  O9   106.55  3.000
 WGG  H13  C2   H12  107.38  3.000
 WGG  H13  C2   N1   107.63  3.000
 WGG  H12  C2   N1   108.54  3.000
 WGG  H13  C2   C3   110.43  3.000
 WGG  H12  C2   C3   110.59  3.000
 WGG  N1   C2   C3   112.11  3.000
 WGG  C13  N14  C15  117.43  3.000
 WGG  H14  N23  C13  117.87  3.000
 WGG  H14  N23  C21  118.46  3.000
 WGG  C13  N23  C21  123.67  3.000
 WGG  H15  N1   C2   118.66  3.000
 WGG  H15  N1   C11  117.38  3.000
 WGG  C2   N1   C11  123.82  3.000
 WGG  C10  O9   C5   118.52  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
 WGG  CONST_01  C15  C16  C17  C18    0.00   0.0  0
 WGG  CONST_02  C15  C20  C19  C18    0.00   0.0  0
 WGG  CONST_03  C20  C15  C16  C17    0.00   0.0  0
 WGG  CONST_04  C20  C19  C18  C17    0.00   0.0  0
 WGG  CONST_05  C4   C5   C6   C7     0.00   0.0  0
 WGG  CONST_06  C4   C3   C8   C7     0.00   0.0  0
 WGG  CONST_07  C16  C15  C20  C19    0.00   0.0  0
 WGG  CONST_08  C16  C17  C18  C19    0.00   0.0  0
 WGG  CONST_09  C5   C4   C3   C8     0.00   0.0  0
 WGG  CONST_10  C5   C6   C7   C8     0.00   0.0  0
 WGG  CONST_11  C3   C4   C5   C6     0.00   0.0  0
 WGG  CONST_12  C3   C8   C7   C6     0.00   0.0  0
 WGG  CONST_13  C13  N23  C21  C20    0.00   0.0  0
 WGG  CONST_14  N23  C13  N14  C15    0.00   0.0  0
 WGG  CONST_15  N14  C13  N23  C21    0.00   0.0  0
 WGG  CONST_16  O9   C5   C6   C7   180.00   0.0  0
 WGG  CONST_17  C2   C3   C8   C7   180.00   0.0  0
 WGG  CONST_18  O9   C5   C4   C3   180.00   0.0  0
 WGG  CONST_19  C2   C3   C4   C5   180.00   0.0  0
 WGG  CONST_20  C11  C13  N14  C15  180.00   0.0  0
 WGG  CONST_21  C11  C13  N23  C21  180.00   0.0  0
 WGG  CONST_22  O22  C21  N23  C13  180.00   0.0  0
 WGG  CONST_23  H6   C16  C17  C18  180.00   0.0  0
 WGG  CONST_24  H4   C19  C18  C17  180.00   0.0  0
 WGG  CONST_25  H2   C17  C18  C19  180.00   0.0  0
 WGG  CONST_26  H8   C4   C3   C8   180.00   0.0  0
 WGG  CONST_27  H7   C6   C7   C8   180.00   0.0  0
 WGG  CONST_28  H1   C18  C17  C16  180.00   0.0  0
 WGG  CONST_29  H5   C8   C7   C6   180.00   0.0  0
 WGG  CONST_30  H3   C7   C8   C3   180.00   0.0  0
 WGG  CONST_31  H14  N23  C21  C20  180.00   0.0  0
 WGG  CONST_32  C2   N1   C11  C13  180.00   0.0  0
 WGG  CONST_33  H15  N1   C11  C13    0.00   0.0  0
 WGG  CONST_34  O12  C11  N1   C2     0.00   0.0  0
 WGG  Var_01    N1   C2   C3   C8   -81.35  30.0  2
 WGG  Var_02    N1   C11  C13  N14    2.94  30.0  2
 WGG  Var_03    C11  N1   C2   C3    95.68  30.0  3
 WGG  Var_04    H9   C10  O9   C5   179.98  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
 WGG  plan-1  C7   0.020
 WGG  plan-1  C8   0.020
 WGG  plan-1  C6   0.020
 WGG  plan-1  C4   0.020
 WGG  plan-1  C3   0.020
 WGG  plan-1  C5   0.020
 WGG  plan-1  C2   0.020
 WGG  plan-1  O9   0.020
 WGG  plan-1  H3   0.020
 WGG  plan-1  H5   0.020
 WGG  plan-1  H7   0.020
 WGG  plan-1  H8   0.020
 WGG  plan-2  C18  0.020
 WGG  plan-2  C17  0.020
 WGG  plan-2  C19  0.020
 WGG  plan-2  C16  0.020
 WGG  plan-2  C20  0.020
 WGG  plan-2  C15  0.020
 WGG  plan-2  C21  0.020
 WGG  plan-2  C13  0.020
 WGG  plan-2  C11  0.020
 WGG  plan-2  N14  0.020
 WGG  plan-2  N23  0.020
 WGG  plan-2  O22  0.020
 WGG  plan-2  H1   0.020
 WGG  plan-2  H2   0.020
 WGG  plan-2  H4   0.020
 WGG  plan-2  H6   0.020
 WGG  plan-2  H14  0.020
 WGG  plan-3  C13  0.020
 WGG  plan-3  C11  0.020
 WGG  plan-3  C2   0.020
 WGG  plan-3  N1   0.020
 WGG  plan-3  O12  0.020
 WGG  plan-3  H15  0.020

