# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 09:58:45 2020
#   Inital geometry file: a 102 line input string
#   Ligand name: 1,3-dimethyl-6-(morpholin-4-ylsulfonyl)-3,4-dihydroquinazolin-2(1H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1Cc2cc(ccc2N(C)C1=O)[S](=O)(=O)N3CCOCC3
#
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
 P9L  P9L  1,3-dimethyl-6-(morpholin-4-ylsulfonyl)-3,4-dihydroquinazolin-2(1H)-one  ligand  41  22  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_P9L
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
 P9L  O3    O  OS    0  -0.652  -2.2364  -0.5696  -2.5430
 P9L  S     S  S     0   1.380  -2.1985   0.4749  -1.5325
 P9L  O2    O  OS    0  -0.652  -2.7012   1.8014  -1.8499
 P9L  N3    N  N     0  -0.570  -3.0876  -0.0757  -0.2464
 P9L  C14   C  CH2   0  -0.330  -3.2597   0.8480   0.8770
 P9L  C13   C  CH2   0  -0.183  -4.3653   0.3133   1.7697
 P9L  O4    O  O2    0  -0.479  -4.0863  -0.9927   2.2165
 P9L  C12   C  CH2   0  -0.183  -3.9341  -1.8743   1.1292
 P9L  C11   C  CH2   0  -0.330  -2.8096  -1.4402   0.2067
 P9L  C5    C  CR6   0  -0.215  -0.5357   0.6355  -0.9682
 P9L  C4    C  CR16  0  -0.294   0.3408  -0.4388  -1.0855
 P9L  C6    C  CR16  0  -0.234  -0.1219   1.8167  -0.3676
 P9L  C7    C  CR16  0  -0.329   1.1660   1.9244   0.1262
 P9L  C8    C  CR66  0   0.402   2.0538   0.8529   0.0086
 P9L  C3    C  CR66  0   0.040   1.6306  -0.3265  -0.6103
 P9L  C2    C  C     0  -0.309   2.6458  -1.4083  -0.7724
 P9L  N2    N  NR6   0  -0.613   3.3564   0.9200   0.4771
 P9L  C9    C  CH3   0  -0.552   3.8837   2.1976   0.9204
 P9L  C10   C  CR6   0   0.723   4.0637  -0.2307   0.8143
 P9L  O1    O  O     0  -0.509   5.0696  -0.1662   1.5018
 P9L  N1    N  NR6   0  -0.495   3.5485  -1.3999   0.3612
 P9L  C1    C  CH3   0  -0.520   4.2868  -2.6213   0.6054
 P9L  H141  H  HCH2  0   0.243  -2.3306   0.9466   1.4533
 P9L  H142  H  HCH2  0   0.279  -3.5482   1.8325   0.5133
 P9L  H111  H  HCH2  0   0.279  -2.7748  -2.1187  -0.6435
 P9L  H112  H  HCH2  0   0.243  -1.8484  -1.4926   0.7347
 P9L  H131  H  HCH2  0   0.253  -4.4578   0.9521   2.6484
 P9L  H132  H  HCH2  0   0.216  -5.3175   0.3416   1.2233
 P9L  H121  H  HCH2  0   0.253  -3.7081  -2.8617   1.5324
 P9L  H122  H  HCH2  0   0.216  -4.8660  -1.9444   0.5525
 P9L  H4    H  HCR6  0   0.282   0.0323  -1.3587  -1.5657
 P9L  H6    H  HCR6  0   0.288  -0.7912   2.6615  -0.2790
 P9L  H7    H  HCR6  0   0.293   1.4627   2.8472   0.6028
 P9L  H21C  H  H     0   0.273   2.1577  -2.3818  -0.8190
 P9L  H22C  H  H     0   0.263   3.1960  -1.2821  -1.7147
 P9L  H91C  H  HCH3  0   0.248   3.4535   2.5105   1.8735
 P9L  H92C  H  HCH3  0   0.276   4.9591   2.1278   1.0332
 P9L  H93C  H  HCH3  0   0.256   3.6697   2.9577   0.1715
 P9L  H11C  H  HCH3  0   0.236   5.0865  -2.7718  -0.1249
 P9L  H12C  H  HCH3  0   0.259   4.7213  -2.6156   1.6002
 P9L  H13C  H  HCH3  0   0.247   3.6001  -3.4630   0.5384

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
 P9L  O3   S     double    1.454  0.020  1.454
 P9L  S    O2    double    1.454  0.020  1.454
 P9L  S    N3    single    1.658  0.020  1.658
 P9L  S    C5    single    1.763  0.020  1.763
 P9L  N3   C14   single    1.465  0.020  1.465
 P9L  N3   C11   single    1.464  0.020  1.464
 P9L  C14  C13   single    1.518  0.020  1.518
 P9L  C13  O4    single    1.408  0.020  1.408
 P9L  O4   C12   single    1.408  0.020  1.408
 P9L  C12  C11   single    1.518  0.020  1.518
 P9L  C5   C4    aromatic  1.391  0.020  1.391
 P9L  C5   C6    aromatic  1.388  0.020  1.388
 P9L  C4   C3    aromatic  1.379  0.020  1.379
 P9L  C6   C7    aromatic  1.383  0.020  1.383
 P9L  C7   C8    aromatic  1.397  0.020  1.397
 P9L  C8   C3    aromatic  1.398  0.020  1.398
 P9L  C8   N2    single    1.386  0.020  1.386
 P9L  C3   C2    single    1.492  0.020  1.492
 P9L  C2   N1    single    1.449  0.020  1.449
 P9L  N2   C9    single    1.452  0.020  1.452
 P9L  N2   C10   single    1.392  0.020  1.392
 P9L  C10  O1    double    1.220  0.020  1.220
 P9L  C10  N1    single    1.356  0.020  1.356
 P9L  N1   C1    single    1.448  0.020  1.448
 P9L  C14  H141  single    0.970  0.020  1.090
 P9L  C14  H142  single    0.970  0.020  1.090
 P9L  C11  H111  single    0.970  0.020  1.090
 P9L  C11  H112  single    0.970  0.020  1.090
 P9L  C13  H131  single    0.970  0.020  1.090
 P9L  C13  H132  single    0.970  0.020  1.090
 P9L  C12  H121  single    0.970  0.020  1.090
 P9L  C12  H122  single    0.970  0.020  1.090
 P9L  C4   H4    single    0.930  0.020  1.080
 P9L  C6   H6    single    0.930  0.020  1.080
 P9L  C7   H7    single    0.930  0.020  1.080
 P9L  C2   H21C  single    0.970  0.020  1.090
 P9L  C2   H22C  single    0.970  0.020  1.090
 P9L  C9   H91C  single    0.970  0.020  1.090
 P9L  C9   H92C  single    0.970  0.020  1.090
 P9L  C9   H93C  single    0.970  0.020  1.090
 P9L  C1   H11C  single    0.970  0.020  1.090
 P9L  C1   H12C  single    0.970  0.020  1.090
 P9L  C1   H13C  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
 P9L  C5    S    N3    106.73  3.000
 P9L  C5    S    O2    108.23  3.000
 P9L  N3    S    O2    106.68  3.000
 P9L  C5    S    O3    108.21  3.000
 P9L  N3    S    O3    106.65  3.000
 P9L  O2    S    O3    119.66  3.000
 P9L  C11   N3   C14   111.88  3.000
 P9L  C11   N3   S     116.60  3.000
 P9L  C14   N3   S     116.66  3.000
 P9L  H142  C14  H141  108.57  3.000
 P9L  H142  C14  C13   108.79  3.000
 P9L  H141  C14  C13   109.83  3.000
 P9L  H142  C14  N3    110.20  3.000
 P9L  H141  C14  N3    111.09  3.000
 P9L  C13   C14  N3    108.33  3.000
 P9L  H132  C13  H131  108.20  3.000
 P9L  H132  C13  O4    110.70  3.000
 P9L  H131  C13  O4    107.72  3.000
 P9L  H132  C13  C14   109.25  3.000
 P9L  H131  C13  C14   109.23  3.000
 P9L  O4    C13  C14   111.65  3.000
 P9L  C12   O4   C13   110.92  3.000
 P9L  H122  C12  H121  108.20  3.000
 P9L  H122  C12  C11   109.13  3.000
 P9L  H121  C12  C11   109.28  3.000
 P9L  H122  C12  O4    110.72  3.000
 P9L  H121  C12  O4    107.69  3.000
 P9L  C11   C12  O4    111.73  3.000
 P9L  H112  C11  H111  108.54  3.000
 P9L  H112  C11  C12   110.04  3.000
 P9L  H111  C11  C12   108.67  3.000
 P9L  H112  C11  N3    111.07  3.000
 P9L  H111  C11  N3    110.20  3.000
 P9L  C12   C11  N3    108.29  3.000
 P9L  C6    C5   C4    120.37  3.000
 P9L  C6    C5   S     119.81  3.000
 P9L  C4    C5   S     119.79  3.000
 P9L  H4    C4   C3    119.24  3.000
 P9L  H4    C4   C5    120.93  3.000
 P9L  C3    C4   C5    119.82  3.000
 P9L  H6    C6   C7    119.08  3.000
 P9L  H6    C6   C5    121.04  3.000
 P9L  C7    C6   C5    119.88  3.000
 P9L  H7    C7   C8    121.20  3.000
 P9L  H7    C7   C6    118.67  3.000
 P9L  C8    C7   C6    120.14  3.000
 P9L  N2    C8   C3    118.37  3.000
 P9L  N2    C8   C7    122.14  3.000
 P9L  C3    C8   C7    119.49  3.000
 P9L  C2    C3   C8    116.99  3.000
 P9L  C2    C3   C4    122.67  3.000
 P9L  C8    C3   C4    120.30  3.000
 P9L  H22C  C2   H21C  106.87  3.000
 P9L  H22C  C2   N1    111.00  3.000
 P9L  H21C  C2   N1    108.51  3.000
 P9L  H22C  C2   C3    110.53  3.000
 P9L  H21C  C2   C3    110.33  3.000
 P9L  N1    C2   C3    109.55  3.000
 P9L  C10   N2   C9    117.97  3.000
 P9L  C10   N2   C8    121.29  3.000
 P9L  C9    N2   C8    119.17  3.000
 P9L  H93C  C9   H92C  108.17  3.000
 P9L  H93C  C9   H91C  108.86  3.000
 P9L  H92C  C9   H91C  108.59  3.000
 P9L  H93C  C9   N2    109.45  3.000
 P9L  H92C  C9   N2    109.61  3.000
 P9L  H91C  C9   N2    112.07  3.000
 P9L  N1    C10  O1    123.17  3.000
 P9L  N1    C10  N2    116.03  3.000
 P9L  O1    C10  N2    120.78  3.000
 P9L  C1    N1   C10   118.52  3.000
 P9L  C1    N1   C2    116.40  3.000
 P9L  C10   N1   C2    120.21  3.000
 P9L  H13C  C1   H12C  108.24  3.000
 P9L  H13C  C1   H11C  108.30  3.000
 P9L  H12C  C1   H11C  108.67  3.000
 P9L  H13C  C1   N1    108.68  3.000
 P9L  H12C  C1   N1    110.74  3.000
 P9L  H11C  C1   N1    112.11  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
 P9L  CONST_01  C8    C3   C4   C5     0.00   0.0  0
 P9L  CONST_02  C8    C7   C6   C5     0.00   0.0  0
 P9L  CONST_03  C7    C6   C5   C4     0.00   0.0  0
 P9L  CONST_04  C7    C8   C3   C4     0.00   0.0  0
 P9L  CONST_05  C3    C4   C5   C6     0.00   0.0  0
 P9L  CONST_06  C3    C8   C7   C6     0.00   0.0  0
 P9L  CONST_09  C3    C4   C5   S    180.00   0.0  0
 P9L  CONST_10  C7    C6   C5   S    180.00   0.0  0
 P9L  CONST_13  C1    N1   C10  N2   180.00   0.0  0
 P9L  CONST_14  N1    C10  N2   C9   180.00   0.0  0
 P9L  CONST_15  H7    C7   C6   C5   180.00   0.0  0
 P9L  CONST_16  H6    C6   C5   C4   180.00   0.0  0
 P9L  CONST_17  H4    C4   C5   C6   180.00   0.0  0
 P9L  CONST_18  O1    C10  N2   C9     0.00   0.0  0
 P9L  CONST_19  C1    N1   C10  O1     0.00   0.0  0
 P9L  Var_01    O4    C13  C14  N3    56.97  30.0  1
 P9L  Var_02    O4    C12  C11  N3   -56.93  30.0  1
 P9L  Var_03    C12   C11  N3   C14   56.22  30.0  1
 P9L  Var_04    C11   N3   C14  C13  -56.27  30.0  1
 P9L  Var_05    C11   C12  O4   C13   59.26  30.0  1
 P9L  Var_06    C4    C5   S    N3    90.26  30.0  2
 P9L  Var_07    C5    S    N3   C14   67.96  30.0  2
 P9L  Var_08    H21C  C2   C3   C4   -28.50  30.0  1
 P9L  Var_09    H91C  C9   N2   C8    72.41  30.0  3
 P9L  Var_10    H11C  C1   N1   C2    73.55  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
 P9L  plan-1  S    0.020
 P9L  plan-1  C5   0.020
 P9L  plan-1  C4   0.020
 P9L  plan-1  C6   0.020
 P9L  plan-1  C7   0.020
 P9L  plan-1  C8   0.020
 P9L  plan-1  C3   0.020
 P9L  plan-1  C2   0.020
 P9L  plan-1  N2   0.020
 P9L  plan-1  C9   0.020
 P9L  plan-1  C10  0.020
 P9L  plan-1  O1   0.020
 P9L  plan-1  N1   0.020
 P9L  plan-1  C1   0.020
 P9L  plan-1  H4   0.020
 P9L  plan-1  H6   0.020
 P9L  plan-1  H7   0.020

