# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 18 07:35:59 2020
#   Inital geometry file: a 108 line input string
#   Ligand name: 2-methoxy-N-(3-methyl-2-oxo-1,2,3,4-tetrahydroquinazolin-6-yl)benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccccc1[S](=O)(=O)Nc2ccc3NC(=O)N(C)Cc3c2
#
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
 0NS  0NS  2-methoxy-N-(3-methyl-2-oxo-1,2,3,4-tetrahydroquinazolin-6-yl)benzenesulfonamide  ligand  41  24  .  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_0NS
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
 0NS  CAX  C  CH3   0  -0.443  -2.7671   2.2843   2.2510
 0NS  OAW  O  O2    0  -0.475  -2.7112   1.1630   1.3820
 0NS  CAE  C  CR6   0   0.456  -2.4750   1.3575   0.0806
 0NS  CAF  C  CR16  0  -0.375  -2.2964   2.6046  -0.5107
 0NS  CAA  C  CR16  0  -0.224  -2.0291   2.6917  -1.8698
 0NS  CAB  C  CR16  0  -0.271  -1.9292   1.5548  -2.6573
 0NS  CAC  C  CR16  0  -0.227  -2.1013   0.3089  -2.0759
 0NS  CAD  C  CR6   0  -0.302  -2.3776   0.2103  -0.7202
 0NS  SAT  S  S     0   1.360  -2.6138  -1.3900   0.0005
 0NS  OAU  O  OS    0  -0.653  -3.8934  -1.4409   0.6838
 0NS  OAV  O  OS    0  -0.643  -2.3159  -2.3701  -1.0291
 0NS  NAG  N  NC1   0  -0.807  -1.4556  -1.5628   1.1816
 0NS  CAH  C  CR6   0   0.267  -0.0925  -1.4486   0.7986
 0NS  CAM  C  CR16  0  -0.328   0.6084  -0.2658   1.0104
 0NS  CAL  C  CR66  0   0.024   1.9448  -0.1691   0.6671
 0NS  CAQ  C  C     0  -0.292   2.7726   1.0440   0.9514
 0NS  NAP  N  NR6   0  -0.490   3.8409   1.1833  -0.0247
 0NS  CAS  C  CH3   0  -0.516   4.4778   2.4815  -0.0778
 0NS  CAO  C  CR6   0   0.675   4.5338   0.1006  -0.4624
 0NS  OAR  O  O     0  -0.517   5.6277   0.1653  -1.0037
 0NS  NAN  N  NR16  0  -0.768   3.9093  -1.1130  -0.2870
 0NS  CAK  C  CR66  0   0.375   2.5772  -1.2506   0.0628
 0NS  CAJ  C  CR16  0  -0.330   1.8793  -2.4330  -0.1629
 0NS  CAI  C  CR16  0  -0.262   0.5526  -2.5337   0.2177
 0NS  H1   H  HCH3  0   0.239  -1.8287   2.8426   2.2467
 0NS  H2   H  HCH3  0   0.244  -3.5873   2.9550   1.9880
 0NS  H3   H  HCH3  0   0.270  -2.9388   1.8863   3.2467
 0NS  H4   H  HCR6  0   0.297  -2.3627   3.5113   0.0747
 0NS  H5   H  HCR6  0   0.276  -1.8941   3.6694  -2.3132
 0NS  H6   H  HCR6  0   0.269  -1.7188   1.6337  -3.7146
 0NS  H7   H  HCR6  0   0.285  -2.0210  -0.5844  -2.6790
 0NS  H8   H  HNC1  0   0.417  -1.7053  -1.0481   2.0198
 0NS  H9   H  HCR6  0   0.256   0.1137   0.5825   1.4691
 0NS  H10  H  H     0   0.265   2.1526   1.9403   0.9070
 0NS  H11  H  H     0   0.258   3.1831   0.9958   1.9694
 0NS  H12  H  HCH3  0   0.234   5.1171   2.6622   0.7909
 0NS  H13  H  HCH3  0   0.257   5.0801   2.5762  -0.9761
 0NS  H14  H  HCH3  0   0.245   3.7071   3.2500  -0.1008
 0NS  H15  H  HNR6  0   0.410   4.3794  -1.9025  -0.7034
 0NS  H16  H  HCR6  0   0.274   2.3748  -3.2768  -0.6260
 0NS  H17  H  HCR6  0   0.269   0.0197  -3.4617   0.0648

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
 0NS  CAX  OAW  single    1.420  0.020  1.420
 0NS  CAF  CAA  aromatic  1.388  0.020  1.388
 0NS  CAF  CAE  aromatic  1.392  0.020  1.392
 0NS  CAA  CAB  aromatic  1.387  0.020  1.387
 0NS  OAW  CAE  single    1.337  0.020  1.337
 0NS  CAE  CAD  aromatic  1.402  0.020  1.402
 0NS  CAB  CAC  aromatic  1.386  0.020  1.386
 0NS  CAD  CAC  aromatic  1.387  0.020  1.387
 0NS  CAD  SAT  single    1.771  0.020  1.771
 0NS  OAU  SAT  double    1.451  0.020  1.451
 0NS  CAI  CAJ  aromatic  1.384  0.020  1.384
 0NS  CAI  CAH  aromatic  1.390  0.020  1.390
 0NS  SAT  NAG  single    1.663  0.020  1.663
 0NS  SAT  OAV  double    1.452  0.020  1.452
 0NS  CAJ  CAK  aromatic  1.391  0.020  1.391
 0NS  NAG  CAH  single    1.420  0.020  1.420
 0NS  CAH  CAM  aromatic  1.391  0.020  1.391
 0NS  CAK  NAN  single    1.384  0.020  1.384
 0NS  CAK  CAL  aromatic  1.391  0.020  1.391
 0NS  NAN  CAO  single    1.376  0.020  1.376
 0NS  CAM  CAL  aromatic  1.383  0.020  1.383
 0NS  CAL  CAQ  single    1.496  0.020  1.496
 0NS  CAO  OAR  double    1.222  0.020  1.222
 0NS  CAO  NAP  single    1.358  0.020  1.358
 0NS  CAQ  NAP  single    1.454  0.020  1.454
 0NS  NAP  CAS  single    1.447  0.020  1.447
 0NS  CAX  H1   single    0.970  0.020  1.090
 0NS  CAX  H2   single    0.970  0.020  1.090
 0NS  CAX  H3   single    0.970  0.020  1.090
 0NS  CAF  H4   single    0.930  0.020  1.080
 0NS  CAA  H5   single    0.930  0.020  1.080
 0NS  CAB  H6   single    0.930  0.020  1.080
 0NS  CAC  H7   single    0.930  0.020  1.080
 0NS  NAG  H8   single    0.890  0.020  1.040
 0NS  CAM  H9   single    0.930  0.020  1.080
 0NS  CAQ  H10  single    0.970  0.020  1.090
 0NS  CAQ  H11  single    0.970  0.020  1.090
 0NS  CAS  H12  single    0.970  0.020  1.090
 0NS  CAS  H13  single    0.970  0.020  1.090
 0NS  CAS  H14  single    0.970  0.020  1.090
 0NS  NAN  H15  single    0.860  0.020  1.020
 0NS  CAJ  H16  single    0.930  0.020  1.080
 0NS  CAI  H17  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
 0NS  H3   CAX  H2   109.10  3.000
 0NS  H3   CAX  H1   109.07  3.000
 0NS  H2   CAX  H1   109.31  3.000
 0NS  H3   CAX  OAW  106.14  3.000
 0NS  H2   CAX  OAW  111.55  3.000
 0NS  H1   CAX  OAW  111.57  3.000
 0NS  CAE  OAW  CAX  119.20  3.000
 0NS  CAD  CAE  CAF  118.78  3.000
 0NS  CAD  CAE  OAW  116.69  3.000
 0NS  CAF  CAE  OAW  124.52  3.000
 0NS  H4   CAF  CAA  119.30  3.000
 0NS  H4   CAF  CAE  120.90  3.000
 0NS  CAA  CAF  CAE  119.81  3.000
 0NS  H5   CAA  CAB  119.94  3.000
 0NS  H5   CAA  CAF  118.82  3.000
 0NS  CAB  CAA  CAF  121.24  3.000
 0NS  H6   CAB  CAC  120.02  3.000
 0NS  H6   CAB  CAA  120.65  3.000
 0NS  CAC  CAB  CAA  119.34  3.000
 0NS  H7   CAC  CAD  120.10  3.000
 0NS  H7   CAC  CAB  119.98  3.000
 0NS  CAD  CAC  CAB  119.92  3.000
 0NS  SAT  CAD  CAC  119.24  3.000
 0NS  SAT  CAD  CAE  119.84  3.000
 0NS  CAC  CAD  CAE  120.92  3.000
 0NS  NAG  SAT  OAV  106.88  3.000
 0NS  OAV  SAT  OAU  119.40  3.000
 0NS  NAG  SAT  OAU  106.02  3.000
 0NS  OAV  SAT  CAD  107.10  3.000
 0NS  NAG  SAT  CAD  106.86  3.000
 0NS  OAU  SAT  CAD  109.93  3.000
 0NS  H8   NAG  CAH  114.71  3.000
 0NS  H8   NAG  SAT  111.25  3.000
 0NS  CAH  NAG  SAT  117.94  3.000
 0NS  CAI  CAH  CAM  119.58  3.000
 0NS  CAM  CAH  NAG  120.72  3.000
 0NS  CAI  CAH  NAG  119.70  3.000
 0NS  H9   CAM  CAL  119.43  3.000
 0NS  H9   CAM  CAH  120.00  3.000
 0NS  CAL  CAM  CAH  120.56  3.000
 0NS  CAK  CAL  CAQ  117.48  3.000
 0NS  CAQ  CAL  CAM  122.97  3.000
 0NS  CAK  CAL  CAM  119.52  3.000
 0NS  H11  CAQ  H10  106.62  3.000
 0NS  H11  CAQ  NAP  110.60  3.000
 0NS  H10  CAQ  NAP  108.15  3.000
 0NS  H11  CAQ  CAL  110.32  3.000
 0NS  H10  CAQ  CAL  110.13  3.000
 0NS  NAP  CAQ  CAL  110.90  3.000
 0NS  CAO  NAP  CAS  118.61  3.000
 0NS  CAS  NAP  CAQ  115.72  3.000
 0NS  CAO  NAP  CAQ  120.99  3.000
 0NS  H14  CAS  H13  108.28  3.000
 0NS  H14  CAS  H12  108.30  3.000
 0NS  H13  CAS  H12  108.57  3.000
 0NS  H14  CAS  NAP  108.82  3.000
 0NS  H13  CAS  NAP  110.66  3.000
 0NS  H12  CAS  NAP  112.11  3.000
 0NS  NAN  CAO  OAR  120.62  3.000
 0NS  OAR  CAO  NAP  123.86  3.000
 0NS  NAN  CAO  NAP  115.50  3.000
 0NS  H15  NAN  CAK  118.36  3.000
 0NS  H15  NAN  CAO  115.22  3.000
 0NS  CAK  NAN  CAO  123.83  3.000
 0NS  CAJ  CAK  NAN  121.75  3.000
 0NS  NAN  CAK  CAL  118.04  3.000
 0NS  CAJ  CAK  CAL  120.21  3.000
 0NS  H16  CAJ  CAI  119.98  3.000
 0NS  H16  CAJ  CAK  120.14  3.000
 0NS  CAI  CAJ  CAK  119.87  3.000
 0NS  H17  CAI  CAJ  119.75  3.000
 0NS  H17  CAI  CAH  120.04  3.000
 0NS  CAJ  CAI  CAH  120.21  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
 0NS  CONST_01  CAB  CAA  CAF  CAE    0.00   0.0  0
 0NS  CONST_02  CAB  CAC  CAD  CAE    0.00   0.0  0
 0NS  CONST_03  CAC  CAB  CAA  CAF    0.00   0.0  0
 0NS  CONST_04  CAC  CAD  CAE  CAF    0.00   0.0  0
 0NS  CONST_05  CAD  CAE  CAF  CAA    0.00   0.0  0
 0NS  CONST_06  CAD  CAC  CAB  CAA    0.00   0.0  0
 0NS  CONST_07  CAK  CAJ  CAI  CAH    0.00   0.0  0
 0NS  CONST_08  CAK  CAL  CAM  CAH    0.00   0.0  0
 0NS  CONST_09  CAJ  CAI  CAH  CAM    0.00   0.0  0
 0NS  CONST_10  CAJ  CAK  CAL  CAM    0.00   0.0  0
 0NS  CONST_11  CAI  CAJ  CAK  CAL    0.00   0.0  0
 0NS  CONST_12  CAI  CAH  CAM  CAL    0.00   0.0  0
 0NS  CONST_14  CAK  NAN  CAO  NAP    0.00   0.0  0
 0NS  CONST_15  CAA  CAF  CAE  OAW  180.00   0.0  0
 0NS  CONST_16  CAC  CAD  CAE  OAW  180.00   0.0  0
 0NS  CONST_17  SAT  CAD  CAE  CAF  180.00   0.0  0
 0NS  CONST_18  SAT  CAD  CAC  CAB  180.00   0.0  0
 0NS  CONST_19  CAJ  CAI  CAH  NAG  180.00   0.0  0
 0NS  CONST_20  CAL  CAM  CAH  NAG  180.00   0.0  0
 0NS  CONST_22  NAN  CAO  NAP  CAS  180.00   0.0  0
 0NS  CONST_23  CAK  NAN  CAO  OAR  180.00   0.0  0
 0NS  CONST_24  H5   CAA  CAF  CAE  180.00   0.0  0
 0NS  CONST_25  H7   CAC  CAD  CAE  180.00   0.0  0
 0NS  CONST_26  H6   CAB  CAA  CAF  180.00   0.0  0
 0NS  CONST_27  H4   CAF  CAA  CAB  180.00   0.0  0
 0NS  CONST_28  H16  CAJ  CAI  CAH  180.00   0.0  0
 0NS  CONST_29  H17  CAI  CAH  CAM  180.00   0.0  0
 0NS  CONST_30  H9   CAM  CAL  CAQ    0.00   0.0  0
 0NS  CONST_31  H15  NAN  CAO  NAP  180.00   0.0  0
 0NS  CONST_34  OAR  CAO  NAP  CAS    0.00   0.0  0
 0NS  Var_01    H10  CAQ  CAL  CAM  -31.88  30.0  1
 0NS  Var_02    CAF  CAE  OAW  CAX   -1.13  30.0  2
 0NS  Var_03    OAU  SAT  CAD  CAE   54.73  30.0  2
 0NS  Var_04    CAH  NAG  SAT  CAD  -58.15  30.0  3
 0NS  Var_05    H12  CAS  NAP  CAQ   72.47  30.0  3
 0NS  Var_06    H1   CAX  OAW  CAE  -59.72  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
 0NS  plan-1  OAW  0.020
 0NS  plan-1  CAE  0.020
 0NS  plan-1  CAF  0.020
 0NS  plan-1  CAA  0.020
 0NS  plan-1  CAB  0.020
 0NS  plan-1  CAC  0.020
 0NS  plan-1  CAD  0.020
 0NS  plan-1  SAT  0.020
 0NS  plan-1  H4   0.020
 0NS  plan-1  H5   0.020
 0NS  plan-1  H6   0.020
 0NS  plan-1  H7   0.020
 0NS  plan-2  SAT  0.020
 0NS  plan-2  NAG  0.020
 0NS  plan-2  CAH  0.020
 0NS  plan-2  H8   0.020
 0NS  plan-3  NAG  0.020
 0NS  plan-3  CAH  0.020
 0NS  plan-3  CAM  0.020
 0NS  plan-3  CAL  0.020
 0NS  plan-3  CAQ  0.020
 0NS  plan-3  NAP  0.020
 0NS  plan-3  CAS  0.020
 0NS  plan-3  CAO  0.020
 0NS  plan-3  OAR  0.020
 0NS  plan-3  NAN  0.020
 0NS  plan-3  CAK  0.020
 0NS  plan-3  CAJ  0.020
 0NS  plan-3  CAI  0.020
 0NS  plan-3  H9   0.020
 0NS  plan-3  H15  0.020
 0NS  plan-3  H16  0.020
 0NS  plan-3  H17  0.020

