# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 21 07:31:55 2020
#   Inital geometry file: a 94 line input string
#   Ligand name: 3-methyl-6-(pyrrolidin-1-ylsulfonyl)-3,4-dihydroquinazolin-2(1H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1Cc2cc(ccc2NC1=O)[S](=O)(=O)N3CCCC3
#
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
 14X  14X  3-methyl-6-(pyrrolidin-1-ylsulfonyl)-3,4-dihydroquinazolin-2(1H)-one  ligand  37  20  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_14X
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
 14X  C4   C  CR6   0  -0.205  -0.6893  -0.7247  -0.3591
 14X  C5   C  CR16  0  -0.248  -0.3740  -1.4918   0.7585
 14X  C6   C  CR16  0  -0.315   0.8821  -1.3938   1.3246
 14X  C11  C  CH2   0  -0.471  -4.2214   1.2219   1.7148
 14X  C7   C  CR66  0   0.395   1.8225  -0.5224   0.7784
 14X  C8   C  CR6   0   0.681   4.1650   0.1321   0.6452
 14X  C9   C  CH2   0  -0.271  -2.9637   1.7102  -0.2698
 14X  C10  C  CH2   0  -0.481  -3.2418   2.2364   1.1360
 14X  C12  C  CH2   0  -0.270  -3.6874  -0.1018   1.1887
 14X  N1   N  NR16  0  -0.769   3.0811  -0.3911   1.3204
 14X  N2   N  N     0  -0.593  -3.2265   0.2639  -0.1572
 14X  C3   C  CR16  0  -0.301   0.2558   0.1310  -0.9162
 14X  O2   O  OS    0  -0.657  -2.2674  -0.2730  -2.3860
 14X  S    S  S     0   1.387  -2.3235  -0.7856  -1.0253
 14X  O1   O  OS    0  -0.659  -2.8629  -2.1126  -0.7700
 14X  C2   C  CR66  0   0.020   1.5070   0.2442  -0.3415
 14X  C1   C  C     0  -0.286   2.5403   1.2058  -0.8375
 14X  O    O  O     0  -0.511   5.2914   0.0102   1.0999
 14X  N    N  NR6   0  -0.491   3.8817   0.7371  -0.5342
 14X  C    C  CH3   0  -0.516   4.9527   1.3912  -1.2555
 14X  H1   H  HCR6  0   0.286  -1.0896  -2.1816   1.1843
 14X  H2   H  HCR6  0   0.283   1.1346  -1.9974   2.1869
 14X  H4   H  HCH2  0   0.245  -5.2301   1.3994   1.3365
 14X  H5   H  HCH2  0   0.257  -3.6333   2.1475  -1.0111
 14X  H6   H  HCH2  0   0.253  -1.9390   1.9254  -0.5793
 14X  H7   H  HCH2  0   0.260  -3.6293   3.2540   1.1207
 14X  H8   H  HCH2  0   0.243  -2.3208   2.2393   1.7229
 14X  H9   H  HCH2  0   0.236  -2.8663  -0.4570   1.8219
 14X  H10  H  HCH2  0   0.267  -4.4467  -0.8793   1.1408
 14X  H11  H  HNR6  0   0.415   3.3065  -0.9210   2.1490
 14X  H12  H  HCR6  0   0.283   0.0249   0.7115  -1.8004
 14X  H13  H  H     0   0.270   2.4559   1.3201  -1.9189
 14X  H14  H  H     0   0.263   2.3693   2.1990  -0.4011
 14X  H15  H  HCH3  0   0.237   5.1238   2.4110  -0.9002
 14X  H16  H  HCH3  0   0.259   5.8773   0.8297  -1.1618
 14X  H17  H  HCH3  0   0.247   4.6873   1.4364  -2.3105
 14X  H3   H  HCH2  0   0.257  -4.2624   1.2366   2.8032

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
 14X  C    N    single    1.447  0.020  1.447
 14X  C1   N    single    1.453  0.020  1.453
 14X  C1   C2   single    1.496  0.020  1.496
 14X  N    C8   single    1.356  0.020  1.356
 14X  C8   O    double    1.221  0.020  1.221
 14X  C8   N1   single    1.380  0.020  1.380
 14X  C2   C3   aromatic  1.382  0.020  1.382
 14X  C2   C7   aromatic  1.393  0.020  1.393
 14X  C3   C4   aromatic  1.391  0.020  1.391
 14X  N1   C7   single    1.377  0.020  1.377
 14X  C7   C6   aromatic  1.394  0.020  1.394
 14X  O1   S    double    1.455  0.020  1.455
 14X  C4   S    single    1.766  0.020  1.766
 14X  C4   C5   aromatic  1.392  0.020  1.392
 14X  C6   C5   aromatic  1.381  0.020  1.381
 14X  S    N2   single    1.634  0.020  1.634
 14X  S    O2   double    1.455  0.020  1.455
 14X  C9   N2   single    1.474  0.020  1.474
 14X  C9   C10  single    1.527  0.020  1.527
 14X  N2   C12  single    1.469  0.020  1.469
 14X  C10  C11  single    1.524  0.020  1.524
 14X  C11  C12  single    1.521  0.020  1.521
 14X  C5   H1   single    0.930  0.020  1.080
 14X  C6   H2   single    0.930  0.020  1.080
 14X  C11  H3   single    0.970  0.020  1.090
 14X  C11  H4   single    0.970  0.020  1.090
 14X  C9   H5   single    0.970  0.020  1.090
 14X  C9   H6   single    0.970  0.020  1.090
 14X  C10  H7   single    0.970  0.020  1.090
 14X  C10  H8   single    0.970  0.020  1.090
 14X  C12  H9   single    0.970  0.020  1.090
 14X  C12  H10  single    0.970  0.020  1.090
 14X  N1   H11  single    0.860  0.020  1.020
 14X  C3   H12  single    0.930  0.020  1.080
 14X  C1   H13  single    0.970  0.020  1.090
 14X  C1   H14  single    0.970  0.020  1.090
 14X  C    H15  single    0.970  0.020  1.090
 14X  C    H16  single    0.970  0.020  1.090
 14X  C    H17  single    0.970  0.020  1.090

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
 14X  S    C4   C3   119.92  3.000
 14X  S    C4   C5   119.58  3.000
 14X  C3   C4   C5   120.44  3.000
 14X  H1   C5   C6   119.06  3.000
 14X  H1   C5   C4   121.19  3.000
 14X  C6   C5   C4   119.74  3.000
 14X  H2   C6   C7   120.23  3.000
 14X  H2   C6   C5   119.93  3.000
 14X  C7   C6   C5   119.83  3.000
 14X  H4   C11  H3   108.02  3.000
 14X  H4   C11  C12  110.24  3.000
 14X  H3   C11  C12  111.75  3.000
 14X  H4   C11  C10  110.73  3.000
 14X  H3   C11  C10  113.24  3.000
 14X  C12  C11  C10  102.83  3.000
 14X  C2   C7   N1   118.10  3.000
 14X  N1   C7   C6   121.49  3.000
 14X  C2   C7   C6   120.41  3.000
 14X  N    C8   O    124.16  3.000
 14X  O    C8   N1   120.31  3.000
 14X  N    C8   N1   115.52  3.000
 14X  H6   C9   H5   107.73  3.000
 14X  H6   C9   N2   112.48  3.000
 14X  H5   C9   N2   109.63  3.000
 14X  H6   C9   C10  111.34  3.000
 14X  H5   C9   C10  112.08  3.000
 14X  N2   C9   C10  103.61  3.000
 14X  H8   C10  H7   107.77  3.000
 14X  H8   C10  C9   110.01  3.000
 14X  H7   C10  C9   111.96  3.000
 14X  H8   C10  C11  109.86  3.000
 14X  H7   C10  C11  113.48  3.000
 14X  C9   C10  C11  103.73  3.000
 14X  H10  C12  H9   108.46  3.000
 14X  H10  C12  N2   110.89  3.000
 14X  H9   C12  N2   112.02  3.000
 14X  H10  C12  C11  113.09  3.000
 14X  H9   C12  C11  110.19  3.000
 14X  N2   C12  C11  102.15  3.000
 14X  H11  N1   C8   115.17  3.000
 14X  H11  N1   C7   118.52  3.000
 14X  C8   N1   C7   124.17  3.000
 14X  S    N2   C12  120.02  3.000
 14X  C12  N2   C9   111.72  3.000
 14X  S    N2   C9   119.40  3.000
 14X  H12  C3   C2   119.27  3.000
 14X  H12  C3   C4   120.79  3.000
 14X  C2   C3   C4   119.93  3.000
 14X  O1   S    O2   119.97  3.000
 14X  O2   S    N2   106.97  3.000
 14X  O1   S    N2   106.71  3.000
 14X  O2   S    C4   107.76  3.000
 14X  N2   S    C4   106.79  3.000
 14X  O1   S    C4   107.96  3.000
 14X  C1   C2   C3   122.70  3.000
 14X  C3   C2   C7   119.63  3.000
 14X  C1   C2   C7   117.63  3.000
 14X  H14  C1   H13  106.69  3.000
 14X  H14  C1   N    110.64  3.000
 14X  H13  C1   N    108.19  3.000
 14X  H14  C1   C2   110.01  3.000
 14X  H13  C1   C2   110.04  3.000
 14X  N    C1   C2   111.17  3.000
 14X  C    N    C1   115.68  3.000
 14X  C1   N    C8   121.23  3.000
 14X  C    N    C8   118.72  3.000
 14X  H17  C    H16  108.21  3.000
 14X  H17  C    H15  108.32  3.000
 14X  H16  C    H15  108.73  3.000
 14X  H17  C    N    108.73  3.000
 14X  H16  C    N    110.70  3.000
 14X  H15  C    N    112.05  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
 14X  CONST_01  C7   C2   C3   C4     0.00   0.0  0
 14X  CONST_02  C7   C6   C5   C4     0.00   0.0  0
 14X  CONST_03  C2   C3   C4   C5     0.00   0.0  0
 14X  CONST_04  C2   C7   C6   C5     0.00   0.0  0
 14X  CONST_05  C3   C2   C7   C6     0.00   0.0  0
 14X  CONST_06  C3   C4   C5   C6     0.00   0.0  0
 14X  CONST_07  N    C8   N1   C7     0.00   0.0  0
 14X  CONST_09  S    C4   C5   C6   180.00   0.0  0
 14X  CONST_10  C2   C3   C4   S    180.00   0.0  0
 14X  CONST_11  O    C8   N1   C7   180.00   0.0  0
 14X  CONST_12  C    N    C8   N1   180.00   0.0  0
 14X  CONST_14  H2   C6   C5   C4   180.00   0.0  0
 14X  CONST_15  H12  C3   C4   C5   180.00   0.0  0
 14X  CONST_16  H1   C5   C6   C7   180.00   0.0  0
 14X  CONST_17  H11  N1   C8   N    180.00   0.0  0
 14X  CONST_18  C    N    C8   O      0.00   0.0  0
 14X  Var_01    N2   C9   C10  C11  -25.49  30.0  1
 14X  Var_02    C9   N2   C12  C11   21.92  30.0  1
 14X  Var_03    C12  C11  C10  C9    39.09  30.0  1
 14X  Var_04    C12  N2   C9   C10    2.18  30.0  1
 14X  Var_05    N2   C12  C11  C10  -36.93  30.0  1
 14X  Var_06    N2   S    C4   C5    83.79  30.0  2
 14X  Var_07    H13  C1   C2   C7   148.96  30.0  1
 14X  Var_08    H15  C    N    C8   -84.39  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
 14X  plan-1  C4   0.020
 14X  plan-1  C5   0.020
 14X  plan-1  C6   0.020
 14X  plan-1  C7   0.020
 14X  plan-1  C8   0.020
 14X  plan-1  N1   0.020
 14X  plan-1  C3   0.020
 14X  plan-1  S    0.020
 14X  plan-1  C2   0.020
 14X  plan-1  C1   0.020
 14X  plan-1  O    0.020
 14X  plan-1  N    0.020
 14X  plan-1  C    0.020
 14X  plan-1  H1   0.020
 14X  plan-1  H2   0.020
 14X  plan-1  H11  0.020
 14X  plan-1  H12  0.020

