# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 21 05:49:31 2020
#   Inital geometry file: a 100 line input string
#   Ligand name: 3-methyl-2-oxo-N-phenyl-1,2,3,4-tetrahydroquinazoline-6-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1Cc2cc(ccc2NC1=O)[S](=O)(=O)Nc3ccccc3
#
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
 13F  13F  3-methyl-2-oxo-N-phenyl-1,2,3,4-tetrahydroquinazoline-6-sulfonamide  ligand  37  22  .  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_13F
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
 13F  C4   C  CR16  0  -0.221  -0.2763  -0.0767  -1.3256
 13F  C14  C  C     0  -0.297   3.0854   0.4577   1.2692
 13F  C5   C  CR6   0  -0.213  -0.3176   0.9098  -0.3471
 13F  C6   C  CR6   0   0.258  -3.0885  -0.3191   0.6639
 13F  C11  C  CR16  0  -0.249  -4.1200  -0.5557  -0.2379
 13F  C7   C  CR16  0  -0.268  -2.4286  -1.3860   1.2648
 13F  C8   C  CR16  0  -0.255  -2.8090  -2.6875   0.9731
 13F  C9   C  CR16  0  -0.252  -3.8296  -2.9284   0.0633
 13F  C10  C  CR16  0  -0.258  -4.4801  -1.8606  -0.5415
 13F  C12  C  CR16  0  -0.300   0.7655   1.1206   0.5004
 13F  C13  C  CR66  0   0.030   1.8988   0.3450   0.3653
 13F  N1   N  NR16  0  -0.766   3.1144  -1.3593  -0.7544
 13F  N2   N  NC1   0  -0.799  -2.7203   1.0165   0.9767
 13F  C3   C  CR16  0  -0.313   0.8629  -0.8445  -1.4713
 13F  C1   C  CR6   0   0.680   4.3444  -0.9235  -0.2973
 13F  C2   C  CR66  0   0.395   1.9534  -0.6291  -0.6323
 13F  N    N  NR6   0  -0.488   4.3052   0.1342   0.5484
 13F  C    C  CH3   0  -0.518   5.5423   0.6074   1.1311
 13F  S    S  S     0   1.353  -1.7868   1.8541  -0.1250
 13F  O    O  OS    0  -0.652  -1.4555   3.1055   0.5344
 13F  O1   O  OS    0  -0.642  -2.5147   1.8579  -1.3807
 13F  H1   H  HCR6  0   0.286  -1.1148  -0.2431  -1.9875
 13F  H2   H  H     0   0.272   3.1734   1.4743   1.6525
 13F  H3   H  H     0   0.264   2.9640  -0.2013   2.1390
 13F  H4   H  HCR6  0   0.266  -4.6481   0.2743  -0.6859
 13F  H5   H  HCR6  0   0.265  -1.6217  -1.2006   1.9634
 13F  H6   H  HCR6  0   0.263  -2.2990  -3.5131   1.4518
 13F  H7   H  HCR6  0   0.261  -4.1221  -3.9441  -0.1680
 13F  H8   H  HCR6  0   0.262  -5.2843  -2.0410  -1.2426
 13F  H9   H  HCR6  0   0.284   0.7308   1.8834   1.2682
 13F  H10  H  HNR6  0   0.415   3.1544  -2.0802  -1.4598
 13F  H11  H  HNC1  0   0.417  -2.3528   1.1322   1.9163
 13F  H12  H  HCR6  0   0.284   0.9097  -1.6030  -2.2416
 13F  H13  H  HCH3  0   0.238   5.8251   0.0369   2.0196
 13F  H14  H  HCH3  0   0.259   6.3509   0.5497   0.4089
 13F  H15  H  HCH3  0   0.248   5.4172   1.6497   1.4194
 13F  O2   O  O     0  -0.508   5.3713  -1.4628  -0.6768

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
 13F  C    N    single    1.447  0.020  1.447
 13F  C14  N    single    1.453  0.020  1.453
 13F  C14  C13  single    1.496  0.020  1.496
 13F  N    C1   single    1.355  0.020  1.355
 13F  C1   O2   double    1.220  0.020  1.220
 13F  C1   N1   single    1.383  0.020  1.383
 13F  C13  C12  aromatic  1.380  0.020  1.380
 13F  C13  C2   aromatic  1.395  0.020  1.395
 13F  C12  C5   aromatic  1.391  0.020  1.391
 13F  N1   C2   single    1.377  0.020  1.377
 13F  C2   C3   aromatic  1.393  0.020  1.393
 13F  O1   S    double    1.451  0.020  1.451
 13F  C5   S    single    1.760  0.020  1.760
 13F  C5   C4   aromatic  1.390  0.020  1.390
 13F  C3   C4   aromatic  1.382  0.020  1.382
 13F  S    O    double    1.453  0.020  1.453
 13F  S    N2   single    1.669  0.020  1.669
 13F  C11  C10  aromatic  1.387  0.020  1.387
 13F  C11  C6   aromatic  1.390  0.020  1.390
 13F  C10  C9   aromatic  1.389  0.020  1.389
 13F  N2   C6   single    1.420  0.020  1.420
 13F  C6   C7   aromatic  1.391  0.020  1.391
 13F  C9   C8   aromatic  1.388  0.020  1.388
 13F  C7   C8   aromatic  1.387  0.020  1.387
 13F  C4   H1   single    0.930  0.020  1.080
 13F  C14  H2   single    0.970  0.020  1.090
 13F  C14  H3   single    0.970  0.020  1.090
 13F  C11  H4   single    0.930  0.020  1.080
 13F  C7   H5   single    0.930  0.020  1.080
 13F  C8   H6   single    0.930  0.020  1.080
 13F  C9   H7   single    0.930  0.020  1.080
 13F  C10  H8   single    0.930  0.020  1.080
 13F  C12  H9   single    0.930  0.020  1.080
 13F  N1   H10  single    0.890  0.020  1.040
 13F  N2   H11  single    0.890  0.020  1.040
 13F  C3   H12  single    0.930  0.020  1.080
 13F  C    H13  single    0.970  0.020  1.090
 13F  C    H14  single    0.970  0.020  1.090
 13F  C    H15  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
 13F  H1   C4   C3   119.30  3.000
 13F  H1   C4   C5   121.14  3.000
 13F  C3   C4   C5   119.55  3.000
 13F  H3   C14  H2   106.86  3.000
 13F  H3   C14  N    110.62  3.000
 13F  H2   C14  N    108.31  3.000
 13F  H3   C14  C13  110.22  3.000
 13F  H2   C14  C13  110.29  3.000
 13F  N    C14  C13  110.45  3.000
 13F  S    C5   C12  119.44  3.000
 13F  S    C5   C4   119.62  3.000
 13F  C12  C5   C4   120.87  3.000
 13F  N2   C6   C7   120.21  3.000
 13F  C7   C6   C11  120.11  3.000
 13F  N2   C6   C11  119.68  3.000
 13F  H4   C11  C10  120.31  3.000
 13F  H4   C11  C6   120.04  3.000
 13F  C10  C11  C6   119.64  3.000
 13F  H5   C7   C8   120.03  3.000
 13F  H5   C7   C6   120.04  3.000
 13F  C8   C7   C6   119.92  3.000
 13F  H6   C8   C9   120.27  3.000
 13F  H6   C8   C7   119.58  3.000
 13F  C9   C8   C7   120.15  3.000
 13F  H7   C9   C10  120.13  3.000
 13F  H7   C9   C8   120.11  3.000
 13F  C10  C9   C8   119.75  3.000
 13F  H8   C10  C9   120.13  3.000
 13F  H8   C10  C11  119.44  3.000
 13F  C9   C10  C11  120.42  3.000
 13F  H9   C12  C13  119.45  3.000
 13F  H9   C12  C5   120.91  3.000
 13F  C13  C12  C5   119.64  3.000
 13F  C2   C13  C12  119.64  3.000
 13F  C2   C13  C14  116.97  3.000
 13F  C12  C13  C14  123.36  3.000
 13F  H10  N1   C2   118.29  3.000
 13F  H10  N1   C1   114.89  3.000
 13F  C2   N1   C1   123.62  3.000
 13F  H11  N2   S    110.56  3.000
 13F  H11  N2   C6   113.87  3.000
 13F  S    N2   C6   118.13  3.000
 13F  H12  C3   C2   120.23  3.000
 13F  H12  C3   C4   120.02  3.000
 13F  C2   C3   C4   119.75  3.000
 13F  N    C1   O2   124.30  3.000
 13F  O2   C1   N1   120.43  3.000
 13F  N    C1   N1   115.26  3.000
 13F  C3   C2   N1   121.66  3.000
 13F  C3   C2   C13  120.53  3.000
 13F  N1   C2   C13  117.81  3.000
 13F  C    N    C1   118.81  3.000
 13F  C1   N    C14  120.51  3.000
 13F  C    N    C14  116.43  3.000
 13F  H15  C    H14  108.22  3.000
 13F  H15  C    H13  108.31  3.000
 13F  H14  C    H13  108.68  3.000
 13F  H15  C    N    108.75  3.000
 13F  H14  C    N    110.58  3.000
 13F  H13  C    N    112.20  3.000
 13F  O1   S    O    120.31  3.000
 13F  O    S    N2   105.08  3.000
 13F  O1   S    N2   106.97  3.000
 13F  N2   S    C5   106.31  3.000
 13F  O    S    C5   109.21  3.000
 13F  O1   S    C5   108.11  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
 13F  CONST_01  C13  C12  C5   C4     0.00   0.0  0
 13F  CONST_02  C13  C2   C3   C4     0.00   0.0  0
 13F  CONST_03  C2   C13  C12  C5     0.00   0.0  0
 13F  CONST_04  C2   C3   C4   C5     0.00   0.0  0
 13F  CONST_05  C9   C10  C11  C6     0.00   0.0  0
 13F  CONST_06  C9   C8   C7   C6     0.00   0.0  0
 13F  CONST_07  C8   C9   C10  C11    0.00   0.0  0
 13F  CONST_08  C8   C7   C6   C11    0.00   0.0  0
 13F  CONST_09  C10  C11  C6   C7     0.00   0.0  0
 13F  CONST_10  C10  C9   C8   C7     0.00   0.0  0
 13F  CONST_11  C3   C2   C13  C12    0.00   0.0  0
 13F  CONST_12  C3   C4   C5   C12    0.00   0.0  0
 13F  CONST_14  N    C1   N1   C2     0.00   0.0  0
 13F  CONST_15  N2   C6   C7   C8   180.00   0.0  0
 13F  CONST_16  N2   C6   C11  C10  180.00   0.0  0
 13F  CONST_17  S    C5   C12  C13  180.00   0.0  0
 13F  CONST_18  S    C5   C4   C3   180.00   0.0  0
 13F  CONST_20  C    N    C1   N1   180.00   0.0  0
 13F  CONST_22  H9   C12  C5   C4   180.00   0.0  0
 13F  CONST_23  H12  C3   C4   C5   180.00   0.0  0
 13F  CONST_24  H8   C10  C11  C6   180.00   0.0  0
 13F  CONST_25  H6   C8   C7   C6   180.00   0.0  0
 13F  CONST_26  H7   C9   C10  C11  180.00   0.0  0
 13F  CONST_27  H5   C7   C6   C11  180.00   0.0  0
 13F  CONST_28  H4   C11  C6   C7   180.00   0.0  0
 13F  CONST_29  H1   C4   C5   C12  180.00   0.0  0
 13F  CONST_30  H10  N1   C1   N    180.00   0.0  0
 13F  CONST_33  C    N    C1   O2     0.00   0.0  0
 13F  Var_01    H2   C14  C13  C12  -29.31  30.0  1
 13F  Var_02    O1   S    C5   C4   -25.49  30.0  2
 13F  Var_03    C6   N2   S    C5   -58.02  30.0  3
 13F  Var_04    H13  C    N    C14   73.32  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
 13F  plan-1  C6   0.020
 13F  plan-1  C11  0.020
 13F  plan-1  C7   0.020
 13F  plan-1  C8   0.020
 13F  plan-1  C9   0.020
 13F  plan-1  C10  0.020
 13F  plan-1  N2   0.020
 13F  plan-1  H4   0.020
 13F  plan-1  H5   0.020
 13F  plan-1  H6   0.020
 13F  plan-1  H7   0.020
 13F  plan-1  H8   0.020
 13F  plan-2  C6   0.020
 13F  plan-2  N2   0.020
 13F  plan-2  S    0.020
 13F  plan-2  H11  0.020
 13F  plan-3  C4   0.020
 13F  plan-3  C14  0.020
 13F  plan-3  C5   0.020
 13F  plan-3  C12  0.020
 13F  plan-3  C13  0.020
 13F  plan-3  N1   0.020
 13F  plan-3  C3   0.020
 13F  plan-3  C1   0.020
 13F  plan-3  C2   0.020
 13F  plan-3  N    0.020
 13F  plan-3  C    0.020
 13F  plan-3  S    0.020
 13F  plan-3  H1   0.020
 13F  plan-3  H9   0.020
 13F  plan-3  H10  0.020
 13F  plan-3  H12  0.020
 13F  plan-3  O2   0.020

