# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 23:23:41 2020
#   Inital geometry file: a 126 line input string
#   Ligand name: 8-(3-methyl-1-benzofuran-5-yl)-~{N}-(4-methylsulfonylpyridin-3-yl)quinoxalin-6-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1coc2ccc(cc12)c3cc(Nc4cnccc4[S](C)(=O)=O)cc5nccnc35
#
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
 GV8  GV8  8-(3-methyl-1-benzofuran-5-yl)-~{N}-(4-methylsulfonylpyridin-3-yl)quinoxalin-6-amine  ligand  49  31  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_GV8
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
 GV8  CBE  C  CH3   0  -0.788  -3.5741  -1.1488   2.3493
 GV8  SBB  S  S     0   1.218  -4.7044  -0.7808   1.0310
 GV8  OBC  O  OS    0  -0.651  -5.8037  -1.7374   1.0784
 GV8  OBD  O  OS    0  -0.665  -5.0239   0.6475   1.0631
 GV8  CBA  C  CR6   0  -0.173  -3.7608  -1.1020  -0.4455
 GV8  CAZ  C  CR16  0  -0.313  -4.1154  -2.1853  -1.2320
 GV8  CAY  C  CR16  0  -0.070  -3.3774  -2.4392  -2.3746
 GV8  NAX  N  N     0  -0.375  -2.3569  -1.6750  -2.7461
 GV8  CAW  C  CR16  0  -0.102  -2.0299  -0.6354  -2.0046
 GV8  CAM  C  CR6   0   0.305  -2.6892  -0.2820  -0.8173
 GV8  NAL  N  NH1   0  -0.815  -2.3130   0.8161  -0.0714
 GV8  CAI  C  CR6   0   0.398  -1.0517   1.3967  -0.0784
 GV8  CAH  C  CR16  0  -0.390   0.1063   0.5820  -0.1398
 GV8  CAJ  C  CR16  0  -0.434  -0.9217   2.7585   0.0377
 GV8  CAE  C  CR66  0   0.268   0.3595   3.3341   0.0980
 GV8  NAF  N  N     0  -0.393   0.4662   4.6782   0.2216
 GV8  CAA  C  CR16  0  -0.111   1.6687   5.1783   0.2759
 GV8  CAB  C  CR16  0  -0.127   2.8232   4.3662   0.2227
 GV8  NAC  N  N     0  -0.361   2.7472   3.0699   0.0983
 GV8  CAD  C  CR66  0   0.160   1.5192   2.5221   0.0185
 GV8  CAG  C  CR6   0   0.049   1.3703   1.1106  -0.1124
 GV8  CAK  C  CR6   0   0.073   2.5408   0.2105  -0.1793
 GV8  CAR  C  CR16  0  -0.410   2.6035  -0.8916   0.6651
 GV8  CAQ  C  CR56  0   0.057   3.6852  -1.7626   0.5564
 GV8  CAU  C  CR5   0  -0.012   4.0885  -2.9691   1.2351
 GV8  CAV  C  CH3   0  -0.749   3.3677  -3.6589   2.3390
 GV8  CAT  C  CR15  0  -0.034   5.2483  -3.3278   0.6470
 GV8  OAS  O  O     0  -0.440   5.6247  -2.4645  -0.3393
 GV8  CAP  C  CR56  0   0.362   4.6731  -1.5112  -0.3946
 GV8  CAO  C  CR16  0  -0.332   4.6378  -0.4252  -1.2524
 GV8  CAN  C  CR16  0  -0.287   3.5588   0.4314  -1.1259
 GV8  H1   H  HCH3  0   0.320  -4.1097  -0.9753   3.2825
 GV8  H2   H  HCH3  0   0.303  -3.2698  -2.1903   2.2801
 GV8  H3   H  HCH3  0   0.295  -2.7103  -0.4907   2.2915
 GV8  H4   H  HCR6  0   0.301  -4.9410  -2.8287  -0.9637
 GV8  H5   H  HCR6  0   0.280  -3.6262  -3.2785  -3.0117
 GV8  H6   H  HCR6  0   0.293  -1.2082  -0.0255  -2.3631
 GV8  H7   H  HNH1  0   0.414  -3.0603   1.3838   0.3024
 GV8  H8   H  HCR6  0   0.293  -0.0075  -0.4924  -0.2124
 GV8  H9   H  HCR6  0   0.277  -1.7892   3.4052   0.0814
 GV8  H10  H  HCR6  0   0.278   1.7671   6.2538   0.3703
 GV8  H11  H  HCR6  0   0.274   3.8075   4.8148   0.2897
 GV8  H12  H  HCR6  0   0.258   1.8317  -1.0609   1.4061
 GV8  H13  H  HCH3  0   0.246   2.3629  -3.9510   2.0299
 GV8  H14  H  HCH3  0   0.252   3.8953  -4.5574   2.6552
 GV8  H15  H  HCH3  0   0.246   3.2612  -3.0083   3.2085
 GV8  H16  H  HCR5  0   0.287   5.9110  -4.1612   0.8230
 GV8  H17  H  HCR6  0   0.272   5.4094  -0.2523  -1.9908
 GV8  H18  H  HCR6  0   0.256   3.4904   1.2839  -1.7869

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
 GV8  NAX  CAY  aromatic  1.328  0.020  1.328
 GV8  NAX  CAW  aromatic  1.318  0.020  1.318
 GV8  CAY  CAZ  aromatic  1.384  0.020  1.384
 GV8  CAW  CAM  aromatic  1.403  0.020  1.403
 GV8  CAZ  CBA  aromatic  1.385  0.020  1.385
 GV8  CAM  CBA  aromatic  1.400  0.020  1.400
 GV8  CAM  NAL  single    1.380  0.020  1.380
 GV8  CBA  SBB  single    1.781  0.020  1.781
 GV8  NAL  CAI  single    1.389  0.020  1.389
 GV8  OBC  SBB  double    1.458  0.020  1.458
 GV8  CAJ  CAI  aromatic  1.373  0.020  1.373
 GV8  CAJ  CAE  aromatic  1.406  0.020  1.406
 GV8  SBB  OBD  double    1.464  0.020  1.464
 GV8  SBB  CBE  single    1.775  0.020  1.775
 GV8  CAI  CAH  aromatic  1.417  0.020  1.417
 GV8  NAF  CAE  aromatic  1.354  0.020  1.354
 GV8  NAF  CAA  aromatic  1.304  0.020  1.304
 GV8  CAE  CAD  aromatic  1.418  0.020  1.418
 GV8  CAH  CAG  aromatic  1.370  0.020  1.370
 GV8  CAA  CAB  aromatic  1.412  0.020  1.412
 GV8  CAD  CAG  aromatic  1.425  0.020  1.425
 GV8  CAD  NAC  aromatic  1.347  0.020  1.347
 GV8  CAG  CAK  single    1.478  0.020  1.478
 GV8  CAN  CAK  aromatic  1.408  0.020  1.408
 GV8  CAN  CAO  aromatic  1.383  0.020  1.383
 GV8  CAB  NAC  aromatic  1.304  0.020  1.304
 GV8  CAK  CAR  aromatic  1.390  0.020  1.390
 GV8  CAO  CAP  aromatic  1.384  0.020  1.384
 GV8  CAR  CAQ  aromatic  1.393  0.020  1.393
 GV8  CAP  CAQ  aromatic  1.394  0.020  1.394
 GV8  CAP  OAS  aromatic  1.348  0.020  1.348
 GV8  CAQ  CAU  aromatic  1.442  0.020  1.442
 GV8  OAS  CAT  aromatic  1.364  0.020  1.364
 GV8  CAU  CAT  aromatic  1.349  0.020  1.349
 GV8  CAU  CAV  single    1.488  0.020  1.488
 GV8  CBE  H1   single    0.970  0.020  1.090
 GV8  CBE  H2   single    0.970  0.020  1.090
 GV8  CBE  H3   single    0.970  0.020  1.090
 GV8  CAZ  H4   single    0.930  0.020  1.080
 GV8  CAY  H5   single    0.930  0.020  1.080
 GV8  CAW  H6   single    0.930  0.020  1.080
 GV8  NAL  H7   single    0.860  0.020  1.020
 GV8  CAH  H8   single    0.930  0.020  1.080
 GV8  CAJ  H9   single    0.930  0.020  1.080
 GV8  CAA  H10  single    0.930  0.020  1.080
 GV8  CAB  H11  single    0.930  0.020  1.080
 GV8  CAR  H12  single    0.930  0.020  1.080
 GV8  CAV  H13  single    0.970  0.020  1.090
 GV8  CAV  H14  single    0.970  0.020  1.090
 GV8  CAV  H15  single    0.970  0.020  1.090
 GV8  CAT  H16  single    0.930  0.020  1.080
 GV8  CAO  H17  single    0.930  0.020  1.080
 GV8  CAN  H18  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
 GV8  H3   CBE  H2   110.74  3.000
 GV8  H3   CBE  H1   109.85  3.000
 GV8  H2   CBE  H1   110.15  3.000
 GV8  H3   CBE  SBB  109.93  3.000
 GV8  H2   CBE  SBB  109.24  3.000
 GV8  H1   CBE  SBB  106.86  3.000
 GV8  CBA  SBB  OBD  108.04  3.000
 GV8  OBD  SBB  OBC  118.35  3.000
 GV8  CBA  SBB  OBC  107.94  3.000
 GV8  OBD  SBB  CBE  108.96  3.000
 GV8  OBC  SBB  CBE  108.66  3.000
 GV8  CBA  SBB  CBE  103.94  3.000
 GV8  CAM  CBA  CAZ  120.23  3.000
 GV8  CAM  CBA  SBB  121.33  3.000
 GV8  CAZ  CBA  SBB  118.43  3.000
 GV8  H4   CAZ  CAY  120.22  3.000
 GV8  H4   CAZ  CBA  121.36  3.000
 GV8  CAY  CAZ  CBA  118.42  3.000
 GV8  H5   CAY  NAX  117.27  3.000
 GV8  H5   CAY  CAZ  120.37  3.000
 GV8  NAX  CAY  CAZ  122.36  3.000
 GV8  CAW  NAX  CAY  119.15  3.000
 GV8  H6   CAW  CAM  119.61  3.000
 GV8  H6   CAW  NAX  116.47  3.000
 GV8  CAM  CAW  NAX  123.92  3.000
 GV8  NAL  CAM  CAW  121.99  3.000
 GV8  NAL  CAM  CBA  122.10  3.000
 GV8  CAW  CAM  CBA  115.90  3.000
 GV8  H7   NAL  CAI  116.04  3.000
 GV8  H7   NAL  CAM  116.46  3.000
 GV8  CAI  NAL  CAM  125.29  3.000
 GV8  CAJ  CAI  CAH  119.77  3.000
 GV8  CAH  CAI  NAL  120.14  3.000
 GV8  CAJ  CAI  NAL  120.02  3.000
 GV8  H8   CAH  CAG  118.75  3.000
 GV8  H8   CAH  CAI  119.17  3.000
 GV8  CAG  CAH  CAI  122.07  3.000
 GV8  H9   CAJ  CAE  118.93  3.000
 GV8  H9   CAJ  CAI  121.33  3.000
 GV8  CAE  CAJ  CAI  119.74  3.000
 GV8  CAD  CAE  NAF  120.61  3.000
 GV8  CAD  CAE  CAJ  120.56  3.000
 GV8  NAF  CAE  CAJ  118.83  3.000
 GV8  CAA  NAF  CAE  117.22  3.000
 GV8  H10  CAA  CAB  119.96  3.000
 GV8  H10  CAA  NAF  117.91  3.000
 GV8  CAB  CAA  NAF  122.13  3.000
 GV8  H11  CAB  NAC  118.04  3.000
 GV8  H11  CAB  CAA  120.13  3.000
 GV8  NAC  CAB  CAA  121.83  3.000
 GV8  CAD  NAC  CAB  117.57  3.000
 GV8  CAG  CAD  NAC  120.22  3.000
 GV8  NAC  CAD  CAE  120.63  3.000
 GV8  CAG  CAD  CAE  119.13  3.000
 GV8  CAK  CAG  CAD  121.64  3.000
 GV8  CAK  CAG  CAH  119.64  3.000
 GV8  CAD  CAG  CAH  118.70  3.000
 GV8  CAN  CAK  CAR  120.03  3.000
 GV8  CAR  CAK  CAG  119.42  3.000
 GV8  CAN  CAK  CAG  120.50  3.000
 GV8  H12  CAR  CAQ  120.59  3.000
 GV8  H12  CAR  CAK  120.49  3.000
 GV8  CAQ  CAR  CAK  118.91  3.000
 GV8  CAP  CAQ  CAU  105.89  3.000
 GV8  CAU  CAQ  CAR  134.72  3.000
 GV8  CAP  CAQ  CAR  119.39  3.000
 GV8  CAT  CAU  CAV  128.07  3.000
 GV8  CAV  CAU  CAQ  126.99  3.000
 GV8  CAT  CAU  CAQ  104.94  3.000
 GV8  H15  CAV  H14  107.94  3.000
 GV8  H15  CAV  H13  107.18  3.000
 GV8  H14  CAV  H13  107.92  3.000
 GV8  H15  CAV  CAU  111.22  3.000
 GV8  H14  CAV  CAU  111.30  3.000
 GV8  H13  CAV  CAU  111.10  3.000
 GV8  H16  CAT  OAS  115.93  3.000
 GV8  H16  CAT  CAU  131.48  3.000
 GV8  OAS  CAT  CAU  112.60  3.000
 GV8  CAP  OAS  CAT  106.41  3.000
 GV8  CAO  CAP  OAS  126.74  3.000
 GV8  OAS  CAP  CAQ  110.16  3.000
 GV8  CAO  CAP  CAQ  123.10  3.000
 GV8  H17  CAO  CAN  121.31  3.000
 GV8  H17  CAO  CAP  122.01  3.000
 GV8  CAN  CAO  CAP  116.68  3.000
 GV8  H18  CAN  CAO  118.80  3.000
 GV8  H18  CAN  CAK  119.29  3.000
 GV8  CAO  CAN  CAK  121.90  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
 GV8  CONST_01  NAX  CAY  CAZ  CBA     0.00   0.0  0
 GV8  CONST_02  NAX  CAW  CAM  CBA     0.00   0.0  0
 GV8  CONST_03  CAW  NAX  CAY  CAZ     0.00   0.0  0
 GV8  CONST_04  CAW  CAM  CBA  CAZ     0.00   0.0  0
 GV8  CONST_05  CAM  CAW  NAX  CAY     0.00   0.0  0
 GV8  CONST_06  CAM  CBA  CAZ  CAY     0.00   0.0  0
 GV8  CONST_07  NAF  CAE  CAJ  CAI   180.00   0.0  0
 GV8  CONST_08  CAD  CAE  CAJ  CAI     0.00   0.0  0
 GV8  CONST_09  CAD  CAG  CAH  CAI     0.00   0.0  0
 GV8  CONST_10  CAK  CAG  CAH  CAI   180.00   0.0  0
 GV8  CONST_11  CAE  CAJ  CAI  CAH     0.00   0.0  0
 GV8  CONST_12  CAE  CAD  CAG  CAH     0.00   0.0  0
 GV8  CONST_13  NAC  CAD  CAG  CAH   180.00   0.0  0
 GV8  CONST_16  CAG  CAH  CAI  CAJ     0.00   0.0  0
 GV8  CONST_17  CAA  NAF  CAE  CAJ   180.00   0.0  0
 GV8  CONST_18  CAG  CAD  CAE  CAJ     0.00   0.0  0
 GV8  CONST_19  NAC  CAD  CAE  CAJ   180.00   0.0  0
 GV8  CONST_20  CAB  CAA  NAF  CAE     0.00   0.0  0
 GV8  CONST_21  CAK  CAG  CAD  CAE   180.00   0.0  0
 GV8  CONST_22  CAB  NAC  CAD  CAE     0.00   0.0  0
 GV8  CONST_23  CAG  CAD  CAE  NAF   180.00   0.0  0
 GV8  CONST_24  NAC  CAD  CAE  NAF     0.00   0.0  0
 GV8  CONST_25  NAC  CAB  CAA  NAF     0.00   0.0  0
 GV8  CONST_26  CAD  CAE  NAF  CAA     0.00   0.0  0
 GV8  CONST_27  CAD  NAC  CAB  CAA     0.00   0.0  0
 GV8  CONST_28  CAG  CAD  NAC  CAB   180.00   0.0  0
 GV8  CONST_29  CAK  CAG  CAD  NAC     0.00   0.0  0
 GV8  CONST_32  CAO  CAN  CAK  CAG   180.00   0.0  0
 GV8  CONST_33  CAQ  CAR  CAK  CAG   180.00   0.0  0
 GV8  CONST_34  CAP  CAO  CAN  CAK     0.00   0.0  0
 GV8  CONST_35  CAP  CAQ  CAR  CAK     0.00   0.0  0
 GV8  CONST_36  CAU  CAQ  CAR  CAK   180.00   0.0  0
 GV8  CONST_37  CAO  CAN  CAK  CAR     0.00   0.0  0
 GV8  CONST_38  CAO  CAP  CAQ  CAR     0.00   0.0  0
 GV8  CONST_39  OAS  CAP  CAQ  CAR   180.00   0.0  0
 GV8  CONST_40  CAT  CAU  CAQ  CAR   180.00   0.0  0
 GV8  CONST_41  CAN  CAK  CAR  CAQ     0.00   0.0  0
 GV8  CONST_42  CAN  CAO  CAP  CAQ     0.00   0.0  0
 GV8  CONST_43  CAT  OAS  CAP  CAQ     0.00   0.0  0
 GV8  CONST_44  OAS  CAT  CAU  CAQ     0.00   0.0  0
 GV8  CONST_45  CAO  CAP  CAQ  CAU   180.00   0.0  0
 GV8  CONST_46  OAS  CAP  CAQ  CAU     0.00   0.0  0
 GV8  CONST_47  CAP  OAS  CAT  CAU     0.00   0.0  0
 GV8  CONST_48  CAO  CAP  OAS  CAT   180.00   0.0  0
 GV8  CONST_49  CAP  CAQ  CAU  CAT     0.00   0.0  0
 GV8  CONST_50  CAN  CAO  CAP  OAS   180.00   0.0  0
 GV8  CONST_51  CAY  CAZ  CBA  SBB   180.00   0.0  0
 GV8  CONST_52  CAW  CAM  CBA  SBB   180.00   0.0  0
 GV8  CONST_53  NAL  CAM  CBA  CAZ   180.00   0.0  0
 GV8  CONST_54  NAL  CAM  CAW  NAX   180.00   0.0  0
 GV8  CONST_55  CAE  CAJ  CAI  NAL   180.00   0.0  0
 GV8  CONST_56  CAG  CAH  CAI  NAL   180.00   0.0  0
 GV8  CONST_57  CAV  CAU  CAQ  CAR     0.00   0.0  0
 GV8  CONST_58  CAP  CAQ  CAU  CAV   180.00   0.0  0
 GV8  CONST_59  OAS  CAT  CAU  CAV   180.00   0.0  0
 GV8  CONST_60  H5   CAY  CAZ  CBA   180.00   0.0  0
 GV8  CONST_61  H6   CAW  CAM  CBA   180.00   0.0  0
 GV8  CONST_62  H4   CAZ  CAY  NAX   180.00   0.0  0
 GV8  CONST_63  H9   CAJ  CAI  CAH   180.00   0.0  0
 GV8  CONST_64  H8   CAH  CAI  CAJ   180.00   0.0  0
 GV8  CONST_65  H10  CAA  NAF  CAE   180.00   0.0  0
 GV8  CONST_66  H11  CAB  CAA  NAF   180.00   0.0  0
 GV8  CONST_67  H18  CAN  CAK  CAG     0.00   0.0  0
 GV8  CONST_68  H12  CAR  CAK  CAG     0.00   0.0  0
 GV8  CONST_69  H17  CAO  CAN  CAK   180.00   0.0  0
 GV8  CONST_70  H16  CAT  CAU  CAQ   180.00   0.0  0
 GV8  Var_01    CAI  NAL  CAM  CBA   156.64  30.0  2
 GV8  Var_02    CAJ  CAI  NAL  CAM   144.02  30.0  2
 GV8  Var_03    CAZ  CBA  SBB  CBE   111.15  30.0  2
 GV8  Var_04    H13  CAV  CAU  CAQ    59.02  30.0  2
 GV8  Var_05    H1   CBE  SBB  CBA  -179.51  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
 GV8  plan-1  SBB  0.020
 GV8  plan-1  CBA  0.020
 GV8  plan-1  CAZ  0.020
 GV8  plan-1  CAY  0.020
 GV8  plan-1  NAX  0.020
 GV8  plan-1  CAW  0.020
 GV8  plan-1  CAM  0.020
 GV8  plan-1  NAL  0.020
 GV8  plan-1  H4   0.020
 GV8  plan-1  H5   0.020
 GV8  plan-1  H6   0.020
 GV8  plan-2  CAG  0.020
 GV8  plan-2  CAK  0.020
 GV8  plan-2  CAR  0.020
 GV8  plan-2  CAQ  0.020
 GV8  plan-2  CAU  0.020
 GV8  plan-2  CAV  0.020
 GV8  plan-2  CAT  0.020
 GV8  plan-2  OAS  0.020
 GV8  plan-2  CAP  0.020
 GV8  plan-2  CAO  0.020
 GV8  plan-2  CAN  0.020
 GV8  plan-2  H12  0.020
 GV8  plan-2  H16  0.020
 GV8  plan-2  H17  0.020
 GV8  plan-2  H18  0.020
 GV8  plan-3  NAL  0.020
 GV8  plan-3  CAI  0.020
 GV8  plan-3  CAH  0.020
 GV8  plan-3  CAJ  0.020
 GV8  plan-3  CAE  0.020
 GV8  plan-3  NAF  0.020
 GV8  plan-3  CAA  0.020
 GV8  plan-3  CAB  0.020
 GV8  plan-3  NAC  0.020
 GV8  plan-3  CAD  0.020
 GV8  plan-3  CAG  0.020
 GV8  plan-3  CAK  0.020
 GV8  plan-3  H8   0.020
 GV8  plan-3  H9   0.020
 GV8  plan-3  H10  0.020
 GV8  plan-3  H11  0.020

