# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 09:59:27 2020
#   Inital geometry file: a 88 line input string
#   Ligand name: 2-[4-(methylsulfanyl)phenyl]quinazolin-4(3H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CSc1ccc(cc1)C2=Nc3ccccc3C(=O)N2
#
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
 91F  91F  2-[4-(methylsulfanyl)phenyl]quinazolin-4(3H)-one  ligand  31  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 GRAND
;

data_comp_91F
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
 91F  O    O  O     0  -0.451  -2.9246  -2.7818   0.4387
 91F  C14  C  CR6   0   0.538  -2.5178  -1.6461   0.2747
 91F  N1   N  NR16  0  -0.730  -1.1687  -1.3667   0.2749
 91F  C7   C  CR6   0   0.494  -0.6328  -0.1234   0.0931
 91F  C4   C  CR6   0   0.003   0.8329  -0.0012   0.1065
 91F  C5   C  CR16  0  -0.258   1.4089   1.2423   0.3817
 91F  C6   C  CR16  0  -0.250   2.7781   1.3986   0.4012
 91F  C1   C  CR6   0  -0.112   3.6218   0.3141   0.1343
 91F  S    S  S2    0   0.065   5.3453   0.6244   0.1786
 91F  C    C  CH3   0  -0.799   6.0820  -0.9658  -0.2354
 91F  C2   C  CR16  0  -0.243   3.0548  -0.9253  -0.1490
 91F  C3   C  CR16  0  -0.279   1.6770  -1.0761  -0.1591
 91F  N    N  N     0  -0.475  -1.3584   0.9261  -0.0812
 91F  C8   C  CR66  0   0.266  -2.7222   0.7799  -0.0841
 91F  C13  C  CR66  0  -0.107  -3.3490  -0.4663   0.0782
 91F  C9   C  CR16  0  -0.323  -3.5210   1.9189  -0.2638
 91F  C10  C  CR16  0  -0.237  -4.8938   1.8066  -0.2767
 91F  C11  C  CR16  0  -0.261  -5.5122   0.5616  -0.1116
 91F  C12  C  CR16  0  -0.276  -4.7427  -0.5674   0.0647
 91F  H1   H  HNR6  0   0.431  -0.5551  -2.1501   0.4573
 91F  H5   H  HCR6  0   0.266   0.7735   2.0919   0.5906
 91F  H3   H  HCR6  0   0.264   1.2848  -2.0536  -0.4100
 91F  H6   H  HCR6  0   0.272   3.1972   2.3711   0.6288
 91F  H2   H  HCR6  0   0.276   3.6697  -1.7861  -0.3689
 91F  HC1  H  HCH3  0   0.279   5.7839  -1.3022  -1.2267
 91F  HC2  H  HCH3  0   0.299   7.1579  -0.8033  -0.2325
 91F  HC3  H  HCH3  0   0.279   5.8443  -1.7261   0.5059
 91F  H9   H  HCR6  0   0.266  -3.0393   2.8794  -0.3933
 91F  H12  H  HCR6  0   0.269  -5.2098  -1.5345   0.1959
 91F  H10  H  HCR6  0   0.270  -5.5016   2.6908  -0.4175
 91F  H11  H  HCR6  0   0.267  -6.5911   0.4881  -0.1229

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
 91F  O    C14  double    1.218  0.020  1.218
 91F  C14  N1   single    1.378  0.020  1.378
 91F  C14  C13  single    1.456  0.020  1.456
 91F  N1   C7   single    1.366  0.020  1.366
 91F  C7   C4   single    1.471  0.020  1.471
 91F  C7   N    double    1.288  0.020  1.288
 91F  C4   C5   aromatic  1.398  0.020  1.398
 91F  C4   C3   aromatic  1.392  0.020  1.392
 91F  C5   C6   aromatic  1.378  0.020  1.378
 91F  C6   C1   aromatic  1.400  0.020  1.400
 91F  C1   S    single    1.752  0.020  1.752
 91F  C1   C2   aromatic  1.392  0.020  1.392
 91F  S    C    single    1.801  0.020  1.801
 91F  C2   C3   aromatic  1.386  0.020  1.386
 91F  N    C8   single    1.372  0.020  1.372
 91F  C8   C13  aromatic  1.404  0.020  1.404
 91F  C8   C9   aromatic  1.403  0.020  1.403
 91F  C13  C12  aromatic  1.397  0.020  1.397
 91F  C9   C10  aromatic  1.377  0.020  1.377
 91F  C10  C11  aromatic  1.400  0.020  1.400
 91F  C11  C12  aromatic  1.378  0.020  1.378
 91F  N1   H1   single    0.860  0.020  1.020
 91F  C5   H5   single    0.930  0.020  1.080
 91F  C3   H3   single    0.930  0.020  1.080
 91F  C6   H6   single    0.930  0.020  1.080
 91F  C2   H2   single    0.930  0.020  1.080
 91F  C    HC1  single    0.970  0.020  1.090
 91F  C    HC2  single    0.970  0.020  1.090
 91F  C    HC3  single    0.970  0.020  1.090
 91F  C9   H9   single    0.930  0.020  1.080
 91F  C12  H12  single    0.930  0.020  1.080
 91F  C10  H10  single    0.930  0.020  1.080
 91F  C11  H11  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
 91F  C13  C14  N1   113.24  3.000
 91F  C13  C14  O    125.67  3.000
 91F  N1   C14  O    121.09  3.000
 91F  H1   N1   C7   119.40  3.000
 91F  H1   N1   C14  115.91  3.000
 91F  C7   N1   C14  124.66  3.000
 91F  N    C7   C4   119.67  3.000
 91F  N    C7   N1   122.60  3.000
 91F  C4   C7   N1   117.73  3.000
 91F  C3   C4   C5   118.33  3.000
 91F  C3   C4   C7   122.56  3.000
 91F  C5   C4   C7   119.10  3.000
 91F  H5   C5   C6   119.47  3.000
 91F  H5   C5   C4   119.66  3.000
 91F  C6   C5   C4   120.87  3.000
 91F  H6   C6   C1   120.17  3.000
 91F  H6   C6   C5   119.28  3.000
 91F  C1   C6   C5   120.55  3.000
 91F  C2   C1   S    124.30  3.000
 91F  C2   C1   C6   118.89  3.000
 91F  S    C1   C6   116.81  3.000
 91F  C    S    C1   103.90  3.000
 91F  HC3  C    HC2  108.57  3.000
 91F  HC3  C    HC1  110.16  3.000
 91F  HC2  C    HC1  108.63  3.000
 91F  HC3  C    S    111.78  3.000
 91F  HC2  C    S    105.78  3.000
 91F  HC1  C    S    111.73  3.000
 91F  H2   C2   C3   118.53  3.000
 91F  H2   C2   C1   121.26  3.000
 91F  C3   C2   C1   120.21  3.000
 91F  H3   C3   C2   117.39  3.000
 91F  H3   C3   C4   121.44  3.000
 91F  C2   C3   C4   121.15  3.000
 91F  C8   N    C7   118.27  3.000
 91F  C9   C8   C13  118.76  3.000
 91F  C9   C8   N    118.68  3.000
 91F  C13  C8   N    122.55  3.000
 91F  C12  C13  C8   120.54  3.000
 91F  C12  C13  C14  120.79  3.000
 91F  C8   C13  C14  118.66  3.000
 91F  H9   C9   C10  120.98  3.000
 91F  H9   C9   C8   118.85  3.000
 91F  C10  C9   C8   120.17  3.000
 91F  H10  C10  C11  119.59  3.000
 91F  H10  C10  C9   119.63  3.000
 91F  C11  C10  C9   120.78  3.000
 91F  H11  C11  C12  120.19  3.000
 91F  H11  C11  C10  120.00  3.000
 91F  C12  C11  C10  119.81  3.000
 91F  H12  C12  C11  120.45  3.000
 91F  H12  C12  C13  119.61  3.000
 91F  C11  C12  C13  119.94  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
 91F  CONST_01  C1   C6   C5   C4      0.00   0.0  0
 91F  CONST_02  C1   C2   C3   C4      0.00   0.0  0
 91F  CONST_03  C2   C3   C4   C5      0.00   0.0  0
 91F  CONST_04  C2   C1   C6   C5      0.00   0.0  0
 91F  CONST_05  C3   C4   C5   C6      0.00   0.0  0
 91F  CONST_06  C3   C2   C1   C6      0.00   0.0  0
 91F  CONST_07  C11  C12  C13  C8      0.00   0.0  0
 91F  CONST_08  C11  C10  C9   C8      0.00   0.0  0
 91F  CONST_09  C10  C9   C8   C13     0.00   0.0  0
 91F  CONST_10  C10  C11  C12  C13     0.00   0.0  0
 91F  CONST_11  C12  C13  C8   C9      0.00   0.0  0
 91F  CONST_12  C12  C11  C10  C9      0.00   0.0  0
 91F  CONST_13  C6   C5   C4   C7    180.00   0.0  0
 91F  CONST_14  C2   C3   C4   C7    180.00   0.0  0
 91F  CONST_15  C4   C7   N1   C14   180.00   0.0  0
 91F  CONST_16  N    C7   N1   C14     0.00   0.0  0
 91F  CONST_17  C8   N    C7   N1      0.00   0.0  0
 91F  CONST_18  C13  C14  N1   C7      0.00   0.0  0
 91F  CONST_19  C8   N    C7   C4    180.00   0.0  0
 91F  CONST_20  S    C1   C6   C5    180.00   0.0  0
 91F  CONST_21  C3   C2   C1   S     180.00   0.0  0
 91F  CONST_22  C7   N1   C14  O     180.00   0.0  0
 91F  CONST_23  H12  C12  C13  C14     0.00   0.0  0
 91F  CONST_24  H5   C5   C4   C7      0.00   0.0  0
 91F  CONST_25  H3   C3   C4   C7      0.00   0.0  0
 91F  CONST_26  H6   C6   C5   C4    180.00   0.0  0
 91F  CONST_27  H2   C2   C3   C4    180.00   0.0  0
 91F  CONST_28  H9   C9   C8   N       0.00   0.0  0
 91F  CONST_29  H10  C10  C9   C8    180.00   0.0  0
 91F  CONST_30  H11  C11  C12  C13   180.00   0.0  0
 91F  CONST_31  H1   N1   C7   C4      0.00   0.0  0
 91F  Var_01    C5   C4   C7   N1   -158.35  30.0  2
 91F  Var_02    C2   C1   S    C       0.83  30.0  2
 91F  Var_03    HC1  C    S    C1     61.07  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
 91F  plan-1  C7   0.020
 91F  plan-1  C4   0.020
 91F  plan-1  C5   0.020
 91F  plan-1  C6   0.020
 91F  plan-1  C1   0.020
 91F  plan-1  S    0.020
 91F  plan-1  C2   0.020
 91F  plan-1  C3   0.020
 91F  plan-1  H5   0.020
 91F  plan-1  H3   0.020
 91F  plan-1  H6   0.020
 91F  plan-1  H2   0.020
 91F  plan-2  O    0.020
 91F  plan-2  C14  0.020
 91F  plan-2  N1   0.020
 91F  plan-2  C7   0.020
 91F  plan-2  C4   0.020
 91F  plan-2  N    0.020
 91F  plan-2  C8   0.020
 91F  plan-2  C13  0.020
 91F  plan-2  C9   0.020
 91F  plan-2  C10  0.020
 91F  plan-2  C11  0.020
 91F  plan-2  C12  0.020
 91F  plan-2  H1   0.020
 91F  plan-2  H9   0.020
 91F  plan-2  H12  0.020
 91F  plan-2  H10  0.020
 91F  plan-2  H11  0.020

