# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 01:53:46 2020
#   Inital geometry file: a 122 line input string
#   Ligand name: {2-[(1-benzofuran-2-ylsulfonyl)carbamoyl]-5-methoxy-1H-indol-1-yl}acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc2n(CC(O)=O)c(cc2c1)C(=O)N[S](=O)(=O)c3oc4ccccc4c3
#
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
 FG6  FG6  '{2-[(1-benzofuran-2-ylsulfonyl)carbamoyl]-5-methoxy-1H-indol-1-yl}acetic acid'  ligand  45  30  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FG6
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
 FG6  C     C  C      0   0.424  -1.6102   3.0526   1.0047
 FG6  N     N  NR5    0  -0.559  -2.0598   0.5877   0.8339
 FG6  OXT   O  OC     0  -0.609  -1.5259   4.0298   1.7696
 FG6  CA    C  CH2    0  -0.468  -1.9157   1.7162   1.7234
 FG6  CAA   C  CH3    0  -0.435  -7.4519  -2.7040   0.0553
 FG6  OAC   O  O      0  -0.429   0.8454   1.0810   0.7961
 FG6  OAD   O  OS     0  -0.630   2.5334   0.8446  -3.1198
 FG6  OAE   O  OS     0  -0.611   2.6008   2.5151  -1.2392
 FG6  CAG   C  CR16   0  -0.258   5.7151  -2.8500   1.6424
 FG6  CAH   C  CR16   0  -0.261   5.8487  -1.6937   2.4283
 FG6  CAI   C  CR16   0  -0.392  -5.4388  -0.9336   0.8973
 FG6  CAJ   C  CR16   0  -0.323   4.9722  -2.8452   0.4792
 FG6  CAK   C  CR16   0  -0.332   5.2452  -0.4997   2.0770
 FG6  CAL   C  CR16   0  -0.303  -4.4300  -0.0847   1.3096
 FG6  CAM   C  CR16   0  -0.450  -4.0482  -1.8551  -0.8620
 FG6  CAN   C  CR15   0  -0.312   3.5317  -1.2379  -0.9945
 FG6  CAO   C  CR15   0  -0.447  -1.7025  -0.7629  -0.9342
 FG6  NAQ   N  NC1    0  -0.828   0.7491   0.7528  -1.4341
 FG6  OAS   O  O      0  -0.427   3.8335   0.5294   0.3743
 FG6  CAV   C  CR6    0   0.379  -5.2520  -1.8224  -0.1818
 FG6  CAW   C  CR5    0   0.100   3.2633   0.0620  -0.7561
 FG6  CAX   C  CR5    0   0.285  -1.1643   0.2085  -0.1269
 FG6  CAY   C  CR56   0   0.064   4.3529  -1.6498   0.1038
 FG6  CAZ   C  CR56   0   0.089  -3.0220  -0.9938  -0.4618
 FG6  CBA   C  CR56   0   0.366   4.5026  -0.5163   0.9075
 FG6  CBB   C  CR56   0   0.345  -3.2147  -0.1200   0.6306
 FG6  SBD   S  S      0   1.385   2.3331   1.1838  -1.7264
 FG6  O     O  O     -1  -0.579  -1.4784   3.0284  -0.2290
 FG6  HA    H  HCH2   0   0.265  -1.1385   1.5197   2.4626
 FG6  HAA   H  HCH2   0   0.269  -2.8471   1.8220   2.2793
 FG6  HAAA  H  HCH3   0   0.224  -7.3496  -2.9766   1.1095
 FG6  HAAB  H  HCH3   0   0.224  -7.9761  -1.7462  -0.0086
 FG6  HAAC  H  HCH3   0   0.257  -8.0543  -3.4616  -0.4409
 FG6  HAI   H  HCR6   0   0.278  -6.3803  -0.9017   1.4284
 FG6  HAJ   H  HCR6   0   0.269   4.8700  -3.7374  -0.1239
 FG6  HAK   H  HCR6   0   0.281   5.3472   0.3927   2.6791
 FG6  HAL   H  HCR6   0   0.271  -4.5987   0.5814   2.1458
 FG6  HAM   H  HCR6   0   0.254  -3.9113  -2.5370  -1.6926
 FG6  HAN   H  HCR5   0   0.301   3.1912  -1.8289  -1.8294
 FG6  HAO   H  HCR5   0   0.267  -1.2045  -1.2800  -1.7400
 FG6  HNAQ  H  HNC1   0   0.451   0.1972   0.5245  -2.2531
 FG6  OAR   O  O2     0  -0.482  -6.2092  -2.6789  -0.6125
 FG6  CAU   C  C      0   0.552   0.2003   0.7444  -0.1717
 FG6  HAG   H  HCR6   0   0.266   6.2071  -3.7597   1.9594
 FG6  HAH   H  HCR6   0   0.271   6.4404  -1.7372   3.3330

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
 FG6  CA   C     single    1.548  0.020  1.548
 FG6  C    O     deloc     1.241  0.020  1.241
 FG6  C    OXT   deloc     1.244  0.020  1.244
 FG6  CBB  N     aromatic  1.370  0.020  1.370
 FG6  CA   N     single    1.444  0.020  1.444
 FG6  N    CAX   aromatic  1.367  0.020  1.367
 FG6  CA   HA    single    0.970  0.020  1.090
 FG6  CA   HAA   single    0.970  0.020  1.090
 FG6  OAR  CAA   single    1.411  0.020  1.411
 FG6  CAA  HAAA  single    0.970  0.020  1.090
 FG6  CAA  HAAB  single    0.970  0.020  1.090
 FG6  CAA  HAAC  single    0.970  0.020  1.090
 FG6  CAU  OAC   double    1.211  0.020  1.211
 FG6  SBD  OAD   double    1.448  0.020  1.448
 FG6  SBD  OAE   double    1.443  0.020  1.443
 FG6  CAH  CAG   aromatic  1.404  0.020  1.404
 FG6  CAJ  CAG   aromatic  1.380  0.020  1.380
 FG6  CAG  HAG   single    0.930  0.020  1.080
 FG6  CAK  CAH   aromatic  1.383  0.020  1.383
 FG6  CAH  HAH   single    0.930  0.020  1.080
 FG6  CAI  CAV   aromatic  1.410  0.020  1.410
 FG6  CAI  CAL   aromatic  1.381  0.020  1.381
 FG6  CAI  HAI   single    0.930  0.020  1.080
 FG6  CAY  CAJ   aromatic  1.398  0.020  1.398
 FG6  CAJ  HAJ   single    0.930  0.020  1.080
 FG6  CBA  CAK   aromatic  1.385  0.020  1.385
 FG6  CAK  HAK   single    0.930  0.020  1.080
 FG6  CAL  CBB   aromatic  1.393  0.020  1.393
 FG6  CAL  HAL   single    0.930  0.020  1.080
 FG6  CAV  CAM   aromatic  1.383  0.020  1.383
 FG6  CAM  CAZ   aromatic  1.398  0.020  1.398
 FG6  CAM  HAM   single    0.930  0.020  1.080
 FG6  CAW  CAN   aromatic  1.349  0.020  1.349
 FG6  CAN  CAY   aromatic  1.432  0.020  1.432
 FG6  CAN  HAN   single    0.930  0.020  1.080
 FG6  CAZ  CAO   aromatic  1.420  0.020  1.420
 FG6  CAO  CAX   aromatic  1.373  0.020  1.373
 FG6  CAO  HAO   single    0.930  0.020  1.080
 FG6  CAU  NAQ   single    1.377  0.020  1.377
 FG6  NAQ  SBD   single    1.667  0.020  1.667
 FG6  NAQ  HNAQ  single    0.860  0.020  1.020
 FG6  OAR  CAV   single    1.355  0.020  1.355
 FG6  OAS  CAW   aromatic  1.350  0.020  1.350
 FG6  OAS  CBA   aromatic  1.351  0.020  1.351
 FG6  CAX  CAU   single    1.467  0.020  1.467
 FG6  SBD  CAW   single    1.751  0.020  1.751
 FG6  CBA  CAY   aromatic  1.398  0.020  1.398
 FG6  CBB  CAZ   aromatic  1.412  0.020  1.412

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
 FG6  O     C    CA    117.76  3.000
 FG6  O     C    OXT   128.27  3.000
 FG6  CA    C    OXT   113.97  3.000
 FG6  CBB   N    CAX   107.74  3.000
 FG6  CAX   N    CA    125.75  3.000
 FG6  CBB   N    CA    125.41  3.000
 FG6  HAA   CA   HA    106.31  3.000
 FG6  HAA   CA   N     107.74  3.000
 FG6  HA    CA   N     110.36  3.000
 FG6  HAA   CA   C     108.77  3.000
 FG6  HA    CA   C     109.25  3.000
 FG6  N     CA   C     114.11  3.000
 FG6  HAAC  CAA  HAAB  108.53  3.000
 FG6  HAAC  CAA  HAAA  108.54  3.000
 FG6  HAAB  CAA  HAAA  108.63  3.000
 FG6  HAAC  CAA  OAR   106.51  3.000
 FG6  HAAB  CAA  OAR   112.27  3.000
 FG6  HAAA  CAA  OAR   112.23  3.000
 FG6  HAG   CAG  CAJ   119.65  3.000
 FG6  HAG   CAG  CAH   119.02  3.000
 FG6  CAJ   CAG  CAH   121.33  3.000
 FG6  HAH   CAH  CAK   119.06  3.000
 FG6  HAH   CAH  CAG   119.13  3.000
 FG6  CAK   CAH  CAG   121.80  3.000
 FG6  HAI   CAI  CAV   120.64  3.000
 FG6  HAI   CAI  CAL   118.11  3.000
 FG6  CAV   CAI  CAL   121.26  3.000
 FG6  HAJ   CAJ  CAY   120.92  3.000
 FG6  HAJ   CAJ  CAG   121.19  3.000
 FG6  CAY   CAJ  CAG   117.89  3.000
 FG6  HAK   CAK  CBA   122.04  3.000
 FG6  HAK   CAK  CAH   121.99  3.000
 FG6  CBA   CAK  CAH   115.97  3.000
 FG6  HAL   CAL  CBB   121.89  3.000
 FG6  HAL   CAL  CAI   119.67  3.000
 FG6  CBB   CAL  CAI   118.44  3.000
 FG6  HAM   CAM  CAZ   120.96  3.000
 FG6  HAM   CAM  CAV   120.13  3.000
 FG6  CAZ   CAM  CAV   118.91  3.000
 FG6  HAN   CAN  CAY   128.13  3.000
 FG6  HAN   CAN  CAW   127.04  3.000
 FG6  CAY   CAN  CAW   104.82  3.000
 FG6  HAO   CAO  CAZ   126.81  3.000
 FG6  HAO   CAO  CAX   126.67  3.000
 FG6  CAZ   CAO  CAX   106.47  3.000
 FG6  HNAQ  NAQ  SBD   115.71  3.000
 FG6  HNAQ  NAQ  CAU   121.50  3.000
 FG6  SBD   NAQ  CAU   122.75  3.000
 FG6  CBA   OAS  CAW   105.77  3.000
 FG6  OAR   CAV  CAM   116.34  3.000
 FG6  OAR   CAV  CAI   123.23  3.000
 FG6  CAM   CAV  CAI   120.43  3.000
 FG6  SBD   CAW  OAS   117.83  3.000
 FG6  SBD   CAW  CAN   128.71  3.000
 FG6  OAS   CAW  CAN   113.44  3.000
 FG6  CAU   CAX  CAO   127.24  3.000
 FG6  CAU   CAX  N     121.98  3.000
 FG6  CAO   CAX  N     110.66  3.000
 FG6  CBA   CAY  CAN   105.62  3.000
 FG6  CBA   CAY  CAJ   119.46  3.000
 FG6  CAN   CAY  CAJ   134.92  3.000
 FG6  CBB   CAZ  CAO   106.47  3.000
 FG6  CBB   CAZ  CAM   120.16  3.000
 FG6  CAO   CAZ  CAM   133.37  3.000
 FG6  CAY   CBA  OAS   110.35  3.000
 FG6  CAY   CBA  CAK   123.55  3.000
 FG6  OAS   CBA  CAK   126.11  3.000
 FG6  CAZ   CBB  CAL   120.80  3.000
 FG6  CAZ   CBB  N     108.63  3.000
 FG6  CAL   CBB  N     130.57  3.000
 FG6  CAW   SBD  NAQ   104.00  3.000
 FG6  CAW   SBD  OAE   107.79  3.000
 FG6  NAQ   SBD  OAE   110.83  3.000
 FG6  CAW   SBD  OAD   108.04  3.000
 FG6  NAQ   SBD  OAD   103.86  3.000
 FG6  OAE   SBD  OAD   121.03  3.000
 FG6  CAV   OAR  CAA   118.89  3.000
 FG6  CAX   CAU  NAQ   113.65  3.000
 FG6  CAX   CAU  OAC   124.95  3.000
 FG6  NAQ   CAU  OAC   121.26  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
 FG6  CONST_01  CAI   CAL  CBB  N     180.00   0.0  0
 FG6  CONST_02  CAM   CAZ  CBB  N     180.00   0.0  0
 FG6  CONST_03  CAO   CAZ  CBB  N       0.00   0.0  0
 FG6  CONST_04  CAZ   CAO  CAX  N       0.00   0.0  0
 FG6  CONST_05  CBA   CAK  CAH  CAG     0.00   0.0  0
 FG6  CONST_06  CAN   CAY  CAJ  CAG   180.00   0.0  0
 FG6  CONST_07  CBA   CAY  CAJ  CAG     0.00   0.0  0
 FG6  CONST_08  CAY   CAJ  CAG  CAH     0.00   0.0  0
 FG6  CONST_09  OAS   CBA  CAK  CAH   180.00   0.0  0
 FG6  CONST_10  CAY   CBA  CAK  CAH     0.00   0.0  0
 FG6  CONST_11  CAZ   CAM  CAV  CAI     0.00   0.0  0
 FG6  CONST_12  CAZ   CBB  CAL  CAI     0.00   0.0  0
 FG6  CONST_13  CAK   CAH  CAG  CAJ     0.00   0.0  0
 FG6  CONST_14  CAW   CAN  CAY  CAJ   180.00   0.0  0
 FG6  CONST_15  CAK   CBA  CAY  CAJ     0.00   0.0  0
 FG6  CONST_16  OAS   CBA  CAY  CAJ   180.00   0.0  0
 FG6  CONST_17  CAW   OAS  CBA  CAK   180.00   0.0  0
 FG6  CONST_18  CAN   CAY  CBA  CAK   180.00   0.0  0
 FG6  CONST_19  CAM   CAV  CAI  CAL     0.00   0.0  0
 FG6  CONST_20  CAX   N    CBB  CAL   180.00   0.0  0
 FG6  CONST_21  CAM   CAZ  CBB  CAL     0.00   0.0  0
 FG6  CONST_22  CAO   CAZ  CBB  CAL   180.00   0.0  0
 FG6  CONST_23  CAX   CAO  CAZ  CAM   180.00   0.0  0
 FG6  CONST_24  CBA   OAS  CAW  CAN     0.00   0.0  0
 FG6  CONST_25  OAS   CBA  CAY  CAN     0.00   0.0  0
 FG6  CONST_26  CAV   CAM  CAZ  CAO   180.00   0.0  0
 FG6  CONST_27  CBB   N    CAX  CAO     0.00   0.0  0
 FG6  CONST_28  CAY   CAN  CAW  OAS     0.00   0.0  0
 FG6  CONST_29  CBB   CAL  CAI  CAV     0.00   0.0  0
 FG6  CONST_30  CBB   CAZ  CAM  CAV     0.00   0.0  0
 FG6  CONST_31  CBA   CAY  CAN  CAW     0.00   0.0  0
 FG6  CONST_32  CAY   CBA  OAS  CAW     0.00   0.0  0
 FG6  CONST_33  CAZ   CBB  N    CAX     0.00   0.0  0
 FG6  CONST_34  CBB   CAZ  CAO  CAX     0.00   0.0  0
 FG6  CONST_35  CAL   CBB  N    CA      0.00   0.0  0
 FG6  CONST_36  CAZ   CBB  N    CA    180.00   0.0  0
 FG6  CONST_37  CAO   CAX  N    CA    180.00   0.0  0
 FG6  CONST_38  OAR   CAV  CAI  CAL   180.00   0.0  0
 FG6  CONST_39  CAZ   CAM  CAV  OAR   180.00   0.0  0
 FG6  CONST_40  CBB   N    CAX  CAU   180.00   0.0  0
 FG6  CONST_41  CAZ   CAO  CAX  CAU   180.00   0.0  0
 FG6  CONST_42  SBD   CAW  CAN  CAY   180.00   0.0  0
 FG6  CONST_43  SBD   CAW  OAS  CBA   180.00   0.0  0
 FG6  CONST_44  HAL   CAL  CBB  N       0.00   0.0  0
 FG6  CONST_45  HAO   CAO  CAX  N     180.00   0.0  0
 FG6  CONST_46  HAK   CAK  CAH  CAG   180.00   0.0  0
 FG6  CONST_47  HAJ   CAJ  CAG  CAH   180.00   0.0  0
 FG6  CONST_48  HAM   CAM  CAV  CAI   180.00   0.0  0
 FG6  CONST_49  HAH   CAH  CAG  CAJ   180.00   0.0  0
 FG6  CONST_50  HAN   CAN  CAY  CAJ     0.00   0.0  0
 FG6  CONST_51  HAG   CAG  CAH  CAK   180.00   0.0  0
 FG6  CONST_52  HAI   CAI  CAV  CAM   180.00   0.0  0
 FG6  CONST_53  SBD   NAQ  CAU  CAX   180.00   0.0  0
 FG6  CONST_54  HNAQ  NAQ  CAU  CAX     0.00   0.0  0
 FG6  CONST_55  SBD   NAQ  CAU  OAC     0.00   0.0  0
 FG6  Var_01    CBB   N    CA   C    -114.37  30.0  2
 FG6  Var_02    OAC   CAU  CAX  N      31.43  30.0  2
 FG6  Var_03    CAI   CAV  OAR  CAA    -0.87  30.0  2
 FG6  Var_04    CAN   CAW  SBD  OAD   -33.72  30.0  2
 FG6  Var_05    O     C    CA   N      -2.17  30.0  3
 FG6  Var_06    CAW   SBD  NAQ  CAU    58.09  30.0  3
 FG6  Var_07    HAAA  CAA  OAR  CAV   -60.62  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
 FG6  plan-1  CAG   0.020
 FG6  plan-1  CAH   0.020
 FG6  plan-1  CAJ   0.020
 FG6  plan-1  CAK   0.020
 FG6  plan-1  CAN   0.020
 FG6  plan-1  OAS   0.020
 FG6  plan-1  CAW   0.020
 FG6  plan-1  CAY   0.020
 FG6  plan-1  CBA   0.020
 FG6  plan-1  SBD   0.020
 FG6  plan-1  HAJ   0.020
 FG6  plan-1  HAK   0.020
 FG6  plan-1  HAN   0.020
 FG6  plan-1  HAG   0.020
 FG6  plan-1  HAH   0.020
 FG6  plan-2  N     0.020
 FG6  plan-2  CA    0.020
 FG6  plan-2  CAI   0.020
 FG6  plan-2  CAL   0.020
 FG6  plan-2  CAM   0.020
 FG6  plan-2  CAO   0.020
 FG6  plan-2  CAV   0.020
 FG6  plan-2  CAX   0.020
 FG6  plan-2  CAZ   0.020
 FG6  plan-2  CBB   0.020
 FG6  plan-2  HAI   0.020
 FG6  plan-2  HAL   0.020
 FG6  plan-2  HAM   0.020
 FG6  plan-2  HAO   0.020
 FG6  plan-2  OAR   0.020
 FG6  plan-2  CAU   0.020
 FG6  plan-3  OAC   0.020
 FG6  plan-3  NAQ   0.020
 FG6  plan-3  CAX   0.020
 FG6  plan-3  SBD   0.020
 FG6  plan-3  HNAQ  0.020
 FG6  plan-3  CAU   0.020
 FG6  plan-4  C     0.020
 FG6  plan-4  OXT   0.020
 FG6  plan-4  CA    0.020
 FG6  plan-4  O     0.020

