# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 10:28:52 2020
#   Inital geometry file: a 128 line input string
#   Ligand name: 4-oxo-N-{3-[2-(1H-1,2,4-triazol-3-ylsulfanyl)ethoxy]benzyl}-3,4-dihydroquinazoline-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(NCc1cccc(OCCSc2n[nH]cn2)c1)C3=Nc4ccccc4C(=O)N3
#
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
 WNN  WNN  4-oxo-N-{3-[2-(1H-1,2,4-triazol-3-ylsulfanyl)ethoxy]benzyl}-3,4-dihydroquinazoline-2-carboxamide  ligand  48  30  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_WNN
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
 WNN  C3   C  CR16  0  -0.252   6.4098   3.6512  -1.1548
 WNN  C2   C  CR16  0  -0.238   5.1527   3.4783  -1.7436
 WNN  C18  C  CR16  0  -0.227  -0.8219  -3.0669  -2.2642
 WNN  C4   C  CR16  0  -0.276   6.8741   2.7329  -0.2377
 WNN  C17  C  CR16  0  -0.309   0.2953  -3.2535  -1.4685
 WNN  C1   C  CR16  0  -0.314   4.3682   2.3931  -1.4186
 WNN  C19  C  CR16  0  -0.388  -1.9042  -2.3168  -1.8183
 WNN  C21  C  CR16  0  -0.378  -0.7357  -1.9307   0.2543
 WNN  C28  C  CR15  0   0.116  -8.9554   2.4552   0.9668
 WNN  C5   C  CR66  0  -0.110   6.0886   1.6293   0.1022
 WNN  C16  C  CR6   0   0.059   0.3371  -2.6828  -0.1978
 WNN  C6   C  CR66  0   0.275   4.8276   1.4517  -0.4898
 WNN  C20  C  CR6   0   0.404  -1.8609  -1.7447  -0.5498
 WNN  C26  C  CR5   0   0.191  -7.3648   1.3348   0.2309
 WNN  C10  C  CR6   0   0.553   6.5671   0.6495   1.0740
 WNN  C8   C  CR6   0   0.398   4.4720  -0.4671   0.6697
 WNN  C12  C  C     0   0.522   3.6495  -1.6728   1.0543
 WNN  C15  C  CH2   0  -0.322   1.5530  -2.8500   0.6697
 WNN  C23  C  CH2   0  -0.173  -4.0215  -0.7853  -0.7828
 WNN  C24  C  CH2   0  -0.584  -4.9422   0.0698   0.0668
 WNN  N27  N  N     0  -0.464  -8.5996   1.7712  -0.0988
 WNN  N30  N  N     0  -0.263  -6.9453   1.7038   1.4180
 WNN  N7   N  N     0  -0.470   4.0261   0.3758  -0.1842
 WNN  N29  N  NR15  0  -0.407  -7.9816   2.4209   1.8702
 WNN  N9   N  NR16  0  -0.703   5.6712  -0.3745   1.2916
 WNN  N14  N  NH1   0  -0.633   2.4831  -1.7614   0.4272
 WNN  O11  O  O     0  -0.443   7.6351   0.6923   1.6535
 WNN  O13  O  O     0  -0.478   4.0746  -2.4669   1.8803
 WNN  O22  O  O2    0  -0.474  -2.8532  -1.0024  -0.0167
 WNN  S25  S  S2    0   0.041  -6.4568   0.3587  -0.8913
 WNN  H1   H  HCR6  0   0.271   7.0173   4.5054  -1.4214
 WNN  H2   H  HCR6  0   0.274   4.7923   4.2037  -2.4609
 WNN  H3   H  HCR6  0   0.263  -0.8637  -3.5120  -3.2497
 WNN  H4   H  HCR6  0   0.273   7.8457   2.8613   0.2199
 WNN  H5   H  HCR6  0   0.254   1.1294  -3.8436  -1.8270
 WNN  H6   H  HCR6  0   0.272   3.3949   2.2515  -1.8694
 WNN  H7   H  HCR6  0   0.285  -2.7605  -2.1962  -2.4676
 WNN  H8   H  HCR6  0   0.263  -0.7114  -1.4850   1.2423
 WNN  H10  H  HCH2  0   0.266   1.2698  -2.8621   1.7246
 WNN  H11  H  HCH2  0   0.267   2.0399  -3.8034   0.4538
 WNN  H12  H  HCH2  0   0.241  -4.5043  -1.7366  -1.0315
 WNN  H13  H  HCH2  0   0.242  -3.7799  -0.2741  -1.7208
 WNN  H14  H  HCH2  0   0.290  -5.1945  -0.4409   0.9957
 WNN  H15  H  HCH2  0   0.290  -4.4738   1.0253   0.3017
 WNN  H17  H  HNR6  0   0.430   5.9210  -1.1041   1.9507
 WNN  H18  H  HNH1  0   0.419   2.2461  -1.0383  -0.2371
 WNN  H16  H  HNR5  0   0.438  -7.9547   2.8493   2.7832
 WNN  H9   H  HCR5  0   0.308  -9.8877   2.9766   1.1159

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
 WNN  C2   C3   aromatic  1.399  0.020  1.399
 WNN  C2   C1   aromatic  1.378  0.020  1.378
 WNN  C3   C4   aromatic  1.378  0.020  1.378
 WNN  C1   C6   aromatic  1.400  0.020  1.400
 WNN  C4   C5   aromatic  1.397  0.020  1.397
 WNN  C6   C5   aromatic  1.404  0.020  1.404
 WNN  C6   N7   single    1.376  0.020  1.376
 WNN  C5   C10  single    1.461  0.020  1.461
 WNN  N7   C8   double    1.280  0.020  1.280
 WNN  C10  O11  double    1.216  0.020  1.216
 WNN  C10  N9   single    1.378  0.020  1.378
 WNN  C8   N9   single    1.354  0.020  1.354
 WNN  C8   C12  single    1.509  0.020  1.509
 WNN  N14  C12  single    1.327  0.020  1.327
 WNN  N14  C15  single    1.452  0.020  1.452
 WNN  C12  O13  double    1.222  0.020  1.222
 WNN  C15  C16  single    1.503  0.020  1.503
 WNN  C16  C17  aromatic  1.394  0.020  1.394
 WNN  C16  C21  aromatic  1.386  0.020  1.386
 WNN  C17  C18  aromatic  1.384  0.020  1.384
 WNN  C21  C20  aromatic  1.395  0.020  1.395
 WNN  C18  C19  aromatic  1.390  0.020  1.390
 WNN  C20  C19  aromatic  1.392  0.020  1.392
 WNN  C20  O22  single    1.349  0.020  1.349
 WNN  O22  C23  single    1.414  0.020  1.414
 WNN  C23  C24  single    1.517  0.020  1.517
 WNN  S25  C24  single    1.815  0.020  1.815
 WNN  S25  C26  single    1.743  0.020  1.743
 WNN  N30  C26  aromatic  1.312  0.020  1.312
 WNN  N30  N29  aromatic  1.339  0.020  1.339
 WNN  C26  N27  aromatic  1.350  0.020  1.350
 WNN  N29  C28  aromatic  1.329  0.020  1.329
 WNN  N27  C28  aromatic  1.315  0.020  1.315
 WNN  C3   H1   single    0.930  0.020  1.080
 WNN  C2   H2   single    0.930  0.020  1.080
 WNN  C18  H3   single    0.930  0.020  1.080
 WNN  C4   H4   single    0.930  0.020  1.080
 WNN  C17  H5   single    0.930  0.020  1.080
 WNN  C1   H6   single    0.930  0.020  1.080
 WNN  C19  H7   single    0.930  0.020  1.080
 WNN  C21  H8   single    0.930  0.020  1.080
 WNN  C28  H9   single    0.930  0.020  1.080
 WNN  C15  H10  single    0.970  0.020  1.090
 WNN  C15  H11  single    0.970  0.020  1.090
 WNN  C23  H12  single    0.970  0.020  1.090
 WNN  C23  H13  single    0.970  0.020  1.090
 WNN  C24  H14  single    0.970  0.020  1.090
 WNN  C24  H15  single    0.970  0.020  1.090
 WNN  N9   H17  single    0.860  0.020  1.020
 WNN  N14  H18  single    0.860  0.020  1.020
 WNN  N29  H16  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
 WNN  H1   C3   C4   120.06  3.000
 WNN  H1   C3   C2   119.91  3.000
 WNN  C4   C3   C2   120.02  3.000
 WNN  H2   C2   C1   119.64  3.000
 WNN  H2   C2   C3   119.70  3.000
 WNN  C1   C2   C3   120.65  3.000
 WNN  H3   C18  C19  118.94  3.000
 WNN  H3   C18  C17  119.95  3.000
 WNN  C19  C18  C17  121.11  3.000
 WNN  H4   C4   C5   119.74  3.000
 WNN  H4   C4   C3   120.33  3.000
 WNN  C5   C4   C3   119.93  3.000
 WNN  H5   C17  C16  120.13  3.000
 WNN  H5   C17  C18  120.33  3.000
 WNN  C16  C17  C18  119.55  3.000
 WNN  H6   C1   C6   118.92  3.000
 WNN  H6   C1   C2   121.13  3.000
 WNN  C6   C1   C2   119.94  3.000
 WNN  H7   C19  C20  121.73  3.000
 WNN  H7   C19  C18  118.95  3.000
 WNN  C20  C19  C18  119.32  3.000
 WNN  H8   C21  C20  119.24  3.000
 WNN  H8   C21  C16  120.19  3.000
 WNN  C20  C21  C16  120.57  3.000
 WNN  H9   C28  N29  123.50  3.000
 WNN  H9   C28  N27  126.67  3.000
 WNN  N29  C28  N27  109.82  3.000
 WNN  C10  C5   C6   119.33  3.000
 WNN  C10  C5   C4   120.52  3.000
 WNN  C6   C5   C4   120.16  3.000
 WNN  C15  C16  C21  119.89  3.000
 WNN  C21  C16  C17  119.76  3.000
 WNN  C15  C16  C17  120.33  3.000
 WNN  N7   C6   C5   121.89  3.000
 WNN  N7   C6   C1   118.81  3.000
 WNN  C5   C6   C1   119.29  3.000
 WNN  O22  C20  C21  116.02  3.000
 WNN  O22  C20  C19  124.28  3.000
 WNN  C21  C20  C19  119.69  3.000
 WNN  S25  C26  N30  125.00  3.000
 WNN  N30  C26  N27  114.98  3.000
 WNN  S25  C26  N27  120.01  3.000
 WNN  O11  C10  N9   121.47  3.000
 WNN  N9   C10  C5   112.99  3.000
 WNN  O11  C10  C5   125.54  3.000
 WNN  N9   C8   N7   124.74  3.000
 WNN  N9   C8   C12  114.85  3.000
 WNN  N7   C8   C12  120.41  3.000
 WNN  O13  C12  N14  125.57  3.000
 WNN  O13  C12  C8   120.12  3.000
 WNN  N14  C12  C8   114.32  3.000
 WNN  H11  C15  H10  107.27  3.000
 WNN  H11  C15  N14  109.63  3.000
 WNN  H10  C15  N14  109.61  3.000
 WNN  H11  C15  C16  110.10  3.000
 WNN  H10  C15  C16  110.42  3.000
 WNN  N14  C15  C16  109.78  3.000
 WNN  H13  C23  H12  107.95  3.000
 WNN  H13  C23  O22  110.70  3.000
 WNN  H12  C23  O22  110.72  3.000
 WNN  H13  C23  C24  110.52  3.000
 WNN  H12  C23  C24  110.44  3.000
 WNN  O22  C23  C24  106.54  3.000
 WNN  H15  C24  H14  109.06  3.000
 WNN  H15  C24  S25  109.45  3.000
 WNN  H14  C24  S25  109.35  3.000
 WNN  H15  C24  C23  110.74  3.000
 WNN  H14  C24  C23  110.72  3.000
 WNN  S25  C24  C23  107.49  3.000
 WNN  C26  N27  C28  102.57  3.000
 WNN  N29  N30  C26  102.05  3.000
 WNN  C8   N7   C6   117.40  3.000
 WNN  H16  N29  N30  120.82  3.000
 WNN  H16  N29  C28  128.60  3.000
 WNN  N30  N29  C28  110.57  3.000
 WNN  H17  N9   C8   117.86  3.000
 WNN  H17  N9   C10  118.48  3.000
 WNN  C8   N9   C10  123.65  3.000
 WNN  H18  N14  C15  119.75  3.000
 WNN  H18  N14  C12  117.98  3.000
 WNN  C15  N14  C12  122.27  3.000
 WNN  C23  O22  C20  118.57  3.000
 WNN  C24  S25  C26  100.60  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
 WNN  CONST_01  C6   C1   C2   C3      0.00   0.0  0
 WNN  CONST_02  C6   C5   C4   C3      0.00   0.0  0
 WNN  CONST_03  C5   C4   C3   C2      0.00   0.0  0
 WNN  CONST_04  C5   C6   C1   C2      0.00   0.0  0
 WNN  CONST_05  C21  C16  C17  C18     0.00   0.0  0
 WNN  CONST_06  C21  C20  C19  C18     0.00   0.0  0
 WNN  CONST_07  C1   C2   C3   C4      0.00   0.0  0
 WNN  CONST_08  C1   C6   C5   C4      0.00   0.0  0
 WNN  CONST_09  C20  C21  C16  C17     0.00   0.0  0
 WNN  CONST_10  C20  C19  C18  C17     0.00   0.0  0
 WNN  CONST_11  C16  C17  C18  C19     0.00   0.0  0
 WNN  CONST_12  C16  C21  C20  C19     0.00   0.0  0
 WNN  CONST_13  C26  N30  N29  C28     0.00   0.0  0
 WNN  CONST_14  N30  C26  N27  C28     0.00   0.0  0
 WNN  CONST_15  N29  C28  N27  C26     0.00   0.0  0
 WNN  CONST_16  N29  N30  C26  N27     0.00   0.0  0
 WNN  CONST_17  N30  N29  C28  N27     0.00   0.0  0
 WNN  CONST_18  C8   N9   C10  C5      0.00   0.0  0
 WNN  CONST_19  N9   C8   N7   C6      0.00   0.0  0
 WNN  CONST_20  N7   C8   N9   C10     0.00   0.0  0
 WNN  CONST_21  C15  C16  C17  C18   180.00   0.0  0
 WNN  CONST_22  O22  C20  C19  C18   180.00   0.0  0
 WNN  CONST_23  S25  C26  N27  C28   180.00   0.0  0
 WNN  CONST_24  O22  C20  C21  C16   180.00   0.0  0
 WNN  CONST_25  C15  C16  C21  C20   180.00   0.0  0
 WNN  CONST_26  S25  C26  N30  N29   180.00   0.0  0
 WNN  CONST_27  C12  C8   N7   C6    180.00   0.0  0
 WNN  CONST_28  C12  C8   N9   C10   180.00   0.0  0
 WNN  CONST_29  O11  C10  N9   C8    180.00   0.0  0
 WNN  CONST_30  H6   C1   C2   C3    180.00   0.0  0
 WNN  CONST_31  H4   C4   C3   C2    180.00   0.0  0
 WNN  CONST_32  H2   C2   C3   C4    180.00   0.0  0
 WNN  CONST_33  H8   C21  C16  C17   180.00   0.0  0
 WNN  CONST_34  H7   C19  C18  C17   180.00   0.0  0
 WNN  CONST_35  H1   C3   C2   C1    180.00   0.0  0
 WNN  CONST_36  H5   C17  C18  C19   180.00   0.0  0
 WNN  CONST_37  H3   C18  C17  C16   180.00   0.0  0
 WNN  CONST_38  H16  N29  N30  C26   180.00   0.0  0
 WNN  CONST_39  H9   C28  N27  C26   180.00   0.0  0
 WNN  CONST_40  H17  N9   C10  C5    180.00   0.0  0
 WNN  CONST_41  C15  N14  C12  C8    180.00   0.0  0
 WNN  CONST_42  H18  N14  C12  C8      0.00   0.0  0
 WNN  CONST_43  O13  C12  N14  C15     0.00   0.0  0
 WNN  Var_01    N14  C15  C16  C17    90.22  30.0  3
 WNN  Var_02    N30  C26  S25  C24     0.57  30.0  2
 WNN  Var_03    N14  C12  C8   N7      0.75  30.0  2
 WNN  Var_04    C12  N14  C15  C16  -179.28  30.0  2
 WNN  Var_05    C24  C23  O22  C20   179.97  30.0  3
 WNN  Var_06    C23  C24  S25  C26   179.94  30.0  3
 WNN  Var_07    S25  C24  C23  O22  -179.75  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
 WNN  plan-1  C28  0.020
 WNN  plan-1  C26  0.020
 WNN  plan-1  N27  0.020
 WNN  plan-1  N30  0.020
 WNN  plan-1  N29  0.020
 WNN  plan-1  S25  0.020
 WNN  plan-1  H16  0.020
 WNN  plan-1  H9   0.020
 WNN  plan-2  C18  0.020
 WNN  plan-2  C17  0.020
 WNN  plan-2  C19  0.020
 WNN  plan-2  C21  0.020
 WNN  plan-2  C16  0.020
 WNN  plan-2  C20  0.020
 WNN  plan-2  C15  0.020
 WNN  plan-2  O22  0.020
 WNN  plan-2  H3   0.020
 WNN  plan-2  H5   0.020
 WNN  plan-2  H7   0.020
 WNN  plan-2  H8   0.020
 WNN  plan-3  C3   0.020
 WNN  plan-3  C2   0.020
 WNN  plan-3  C4   0.020
 WNN  plan-3  C1   0.020
 WNN  plan-3  C5   0.020
 WNN  plan-3  C6   0.020
 WNN  plan-3  C10  0.020
 WNN  plan-3  C8   0.020
 WNN  plan-3  C12  0.020
 WNN  plan-3  N7   0.020
 WNN  plan-3  N9   0.020
 WNN  plan-3  O11  0.020
 WNN  plan-3  H1   0.020
 WNN  plan-3  H2   0.020
 WNN  plan-3  H4   0.020
 WNN  plan-3  H6   0.020
 WNN  plan-3  H17  0.020
 WNN  plan-4  C8   0.020
 WNN  plan-4  C12  0.020
 WNN  plan-4  C15  0.020
 WNN  plan-4  N14  0.020
 WNN  plan-4  O13  0.020
 WNN  plan-4  H18  0.020

