# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 22:09:08 2020
#   Inital geometry file: a 104 line input string
#   Ligand name: 5-methoxy-N-[(5-methylpyridin-2-yl)sulfonyl]-1H-indole-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc2[nH]c(cc2c1)C(=O)N[S](=O)(=O)c3ccc(C)cn3
#
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
 FG2  FG2  5-methoxy-N-[(5-methylpyridin-2-yl)sulfonyl]-1H-indole-2-carboxamide  ligand  39  24  .  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_FG2
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
 FG2  CAA   C  CH3   0  -0.436   7.7541  -1.0393   0.1840
 FG2  OAC   O  O     0  -0.419  -1.0349   0.3388  -1.4970
 FG2  OAD   O  OS    0  -0.636  -2.9820   2.2190   1.8206
 FG2  OAE   O  OS    0  -0.624  -2.9605   2.4885  -0.6778
 FG2  CAF   C  CR16  0  -0.176  -4.8673  -1.4178  -0.8452
 FG2  CAG   C  CR16  0  -0.254  -4.2460  -0.1774  -0.8117
 FG2  CAH   C  CR16  0  -0.391   5.3852   0.3056   0.8678
 FG2  CAI   C  CR16  0  -0.291   4.2099   0.9466   1.2023
 FG2  CAJ   C  CR16  0  -0.093  -3.9467  -1.8677   1.3011
 FG2  CAK   C  CR16  0  -0.443   4.2821  -0.9965  -0.8590
 FG2  CAL   C  CR15  0  -0.384   1.7611  -0.4317  -1.0508
 FG2  NAM   N  N     0  -0.374  -3.3558  -0.6865   1.3524
 FG2  NAN   N  NC1   0  -0.836  -1.0742   1.2972   0.5528
 FG2  NAO   N  NR15  0  -0.745   1.7768   1.0641   0.6218
 FG2  OAP   O  O2    0  -0.480   6.5572  -1.3202  -0.5098
 FG2  CAQ   C  C     0   0.554  -0.4353   0.6773  -0.4998
 FG2  CAR   C  CR6   0   0.028  -4.7222  -2.2970   0.2204
 FG2  CAS   C  CR6   0   0.386   5.4263  -0.6662  -0.1572
 FG2  CAT   C  CR6   0  -0.000  -3.5129   0.1152   0.3194
 FG2  CAU   C  CR5   0   0.234   0.9990   0.4470  -0.3247
 FG2  CAV   C  CR56  0   0.085   3.0831  -0.3509  -0.5360
 FG2  CAW   C  CR56  0   0.338   3.0571   0.6084   0.4994
 FG2  SAX   S  S     0   1.399  -2.7037   1.6906   0.5010
 FG2  HAA   H  HCH3  0   0.225   8.0712  -0.0006   0.0567
 FG2  HAAA  H  HCH3  0   0.226   7.6710  -1.2525   1.2532
 FG2  HAAB  H  HCH3  0   0.258   8.5165  -1.6881  -0.2409
 FG2  HAB   H  HCH3  0   0.265  -4.6704  -4.3811  -0.2466
 FG2  HABA  H  HCH3  0   0.256  -5.5558  -4.0044   1.2249
 FG2  HABB  H  HCH3  0   0.257  -6.2726  -3.6654  -0.3546
 FG2  HAF   H  HCR6  0   0.282  -5.4615  -1.6973  -1.7058
 FG2  HAG   H  HCR6  0   0.298  -4.3383   0.5197  -1.6313
 FG2  HAH   H  HCR6  0   0.282   6.2804   0.5650   1.4164
 FG2  HAI   H  HCR6  0   0.273   4.1955   1.6863   1.9917
 FG2  HAJ   H  HCR6  0   0.277  -3.8082  -2.5153   2.1601
 FG2  HAK   H  HCR6  0   0.259   4.3188  -1.7402  -1.6455
 FG2  HAL   H  HCR5  0   0.266   1.4030  -1.0738  -1.8395
 FG2  HNAN  H  HNC1  0   0.443  -0.6469   1.3529   1.4699
 FG2  HNAO  H  HNR5  0   0.416   1.5104   1.8579   1.1820
 FG2  CAB   C  CH3   0  -0.723  -5.3443  -3.6569   0.2146

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
 FG2  CAA  OAP   single    1.412  0.020  1.412
 FG2  CAA  HAA   single    0.970  0.020  1.090
 FG2  CAA  HAAA  single    0.970  0.020  1.090
 FG2  CAA  HAAB  single    0.970  0.020  1.090
 FG2  CAR  CAB   single    1.495  0.020  1.495
 FG2  CAB  HAB   single    0.970  0.020  1.090
 FG2  CAB  HABA  single    0.970  0.020  1.090
 FG2  CAB  HABB  single    0.970  0.020  1.090
 FG2  CAQ  OAC   double    1.212  0.020  1.212
 FG2  OAD  SAX   double    1.449  0.020  1.449
 FG2  OAE  SAX   double    1.446  0.020  1.446
 FG2  CAG  CAF   aromatic  1.388  0.020  1.388
 FG2  CAF  CAR   aromatic  1.389  0.020  1.389
 FG2  CAF  HAF   single    0.930  0.020  1.080
 FG2  CAG  CAT   aromatic  1.379  0.020  1.379
 FG2  CAG  HAG   single    0.930  0.020  1.080
 FG2  CAS  CAH   aromatic  1.413  0.020  1.413
 FG2  CAI  CAH   aromatic  1.380  0.020  1.380
 FG2  CAH  HAH   single    0.930  0.020  1.080
 FG2  CAW  CAI   aromatic  1.392  0.020  1.392
 FG2  CAI  HAI   single    0.930  0.020  1.080
 FG2  CAR  CAJ   aromatic  1.398  0.020  1.398
 FG2  NAM  CAJ   aromatic  1.322  0.020  1.322
 FG2  CAJ  HAJ   single    0.930  0.020  1.080
 FG2  CAV  CAK   aromatic  1.400  0.020  1.400
 FG2  CAK  CAS   aromatic  1.382  0.020  1.382
 FG2  CAK  HAK   single    0.930  0.020  1.080
 FG2  CAU  CAL   aromatic  1.371  0.020  1.371
 FG2  CAL  CAV   aromatic  1.421  0.020  1.421
 FG2  CAL  HAL   single    0.930  0.020  1.080
 FG2  CAT  NAM   aromatic  1.317  0.020  1.317
 FG2  SAX  NAN   single    1.677  0.020  1.677
 FG2  NAN  CAQ   single    1.379  0.020  1.379
 FG2  NAN  HNAN  single    0.860  0.020  1.020
 FG2  CAU  NAO   aromatic  1.372  0.020  1.372
 FG2  NAO  CAW   aromatic  1.364  0.020  1.364
 FG2  CAS  OAP   single    1.353  0.020  1.353
 FG2  CAQ  CAU   single    1.463  0.020  1.463
 FG2  SAX  CAT   single    1.780  0.020  1.780
 FG2  CAV  CAW   aromatic  1.412  0.020  1.412
 FG2  NAO  HNAO  single    0.860  0.020  1.020

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
 FG2  HAAB  CAA  HAAA  108.61  3.000
 FG2  HAAB  CAA  HAA   108.54  3.000
 FG2  HAAA  CAA  HAA   108.73  3.000
 FG2  HAAB  CAA  OAP   106.48  3.000
 FG2  HAAA  CAA  OAP   112.17  3.000
 FG2  HAA   CAA  OAP   112.19  3.000
 FG2  HAF   CAF  CAR   120.25  3.000
 FG2  HAF   CAF  CAG   119.72  3.000
 FG2  CAR   CAF  CAG   120.03  3.000
 FG2  HAG   CAG  CAT   122.06  3.000
 FG2  HAG   CAG  CAF   121.36  3.000
 FG2  CAT   CAG  CAF   116.58  3.000
 FG2  HAH   CAH  CAS   120.58  3.000
 FG2  HAH   CAH  CAI   118.08  3.000
 FG2  CAS   CAH  CAI   121.34  3.000
 FG2  HAI   CAI  CAW   121.57  3.000
 FG2  HAI   CAI  CAH   120.38  3.000
 FG2  CAW   CAI  CAH   118.04  3.000
 FG2  HAJ   CAJ  CAR   119.99  3.000
 FG2  HAJ   CAJ  NAM   116.47  3.000
 FG2  CAR   CAJ  NAM   123.54  3.000
 FG2  HAK   CAK  CAV   120.89  3.000
 FG2  HAK   CAK  CAS   120.31  3.000
 FG2  CAV   CAK  CAS   118.80  3.000
 FG2  HAL   CAL  CAV   127.44  3.000
 FG2  HAL   CAL  CAU   125.76  3.000
 FG2  CAV   CAL  CAU   106.79  3.000
 FG2  CAT   NAM  CAJ   117.40  3.000
 FG2  HNAN  NAN  SAX   115.14  3.000
 FG2  HNAN  NAN  CAQ   121.36  3.000
 FG2  SAX   NAN  CAQ   122.15  3.000
 FG2  HNAO  NAO  CAW   124.13  3.000
 FG2  HNAO  NAO  CAU   126.03  3.000
 FG2  CAW   NAO  CAU   108.66  3.000
 FG2  CAS   OAP  CAA   118.98  3.000
 FG2  CAU   CAQ  NAN   115.70  3.000
 FG2  CAU   CAQ  OAC   122.65  3.000
 FG2  NAN   CAQ  OAC   121.65  3.000
 FG2  CAJ   CAR  CAF   117.17  3.000
 FG2  CAJ   CAR  CAB   120.87  3.000
 FG2  CAF   CAR  CAB   121.95  3.000
 FG2  OAP   CAS  CAK   116.36  3.000
 FG2  OAP   CAS  CAH   123.07  3.000
 FG2  CAK   CAS  CAH   120.56  3.000
 FG2  SAX   CAT  NAM   113.86  3.000
 FG2  SAX   CAT  CAG   120.86  3.000
 FG2  NAM   CAT  CAG   125.27  3.000
 FG2  CAQ   CAU  NAO   124.58  3.000
 FG2  CAQ   CAU  CAL   125.61  3.000
 FG2  NAO   CAU  CAL   109.79  3.000
 FG2  CAW   CAV  CAL   106.69  3.000
 FG2  CAW   CAV  CAK   119.90  3.000
 FG2  CAL   CAV  CAK   133.41  3.000
 FG2  CAV   CAW  NAO   108.06  3.000
 FG2  CAV   CAW  CAI   121.35  3.000
 FG2  NAO   CAW  CAI   130.59  3.000
 FG2  CAT   SAX  NAN   103.72  3.000
 FG2  CAT   SAX  OAE   108.93  3.000
 FG2  NAN   SAX  OAE   109.09  3.000
 FG2  CAT   SAX  OAD   109.18  3.000
 FG2  NAN   SAX  OAD   104.13  3.000
 FG2  OAE   SAX  OAD   120.47  3.000
 FG2  HABB  CAB  HABA  108.47  3.000
 FG2  HABB  CAB  HAB   107.47  3.000
 FG2  HABA  CAB  HAB   107.47  3.000
 FG2  HABB  CAB  CAR   111.33  3.000
 FG2  HABA  CAB  CAR   111.55  3.000
 FG2  HAB   CAB  CAR   110.38  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
 FG2  CONST_01  NAM   CAT  CAG  CAF    0.00   0.0  0
 FG2  CONST_02  NAM   CAJ  CAR  CAF    0.00   0.0  0
 FG2  CONST_03  CAJ   CAR  CAF  CAG    0.00   0.0  0
 FG2  CONST_04  CAJ   NAM  CAT  CAG    0.00   0.0  0
 FG2  CONST_05  CAV   CAK  CAS  CAH    0.00   0.0  0
 FG2  CONST_06  NAO   CAW  CAI  CAH  180.00   0.0  0
 FG2  CONST_07  CAV   CAW  CAI  CAH    0.00   0.0  0
 FG2  CONST_08  CAK   CAS  CAH  CAI    0.00   0.0  0
 FG2  CONST_09  CAU   NAO  CAW  CAI  180.00   0.0  0
 FG2  CONST_10  CAK   CAV  CAW  CAI    0.00   0.0  0
 FG2  CONST_11  CAL   CAV  CAW  CAI  180.00   0.0  0
 FG2  CONST_12  CAU   CAL  CAV  CAK  180.00   0.0  0
 FG2  CONST_13  NAO   CAW  CAV  CAK  180.00   0.0  0
 FG2  CONST_14  CAW   NAO  CAU  CAL    0.00   0.0  0
 FG2  CONST_15  CAS   CAK  CAV  CAL  180.00   0.0  0
 FG2  CONST_16  NAO   CAW  CAV  CAL    0.00   0.0  0
 FG2  CONST_17  CAV   CAL  CAU  NAO    0.00   0.0  0
 FG2  CONST_18  CAT   CAG  CAF  CAR    0.00   0.0  0
 FG2  CONST_19  CAT   NAM  CAJ  CAR    0.00   0.0  0
 FG2  CONST_20  CAW   CAI  CAH  CAS    0.00   0.0  0
 FG2  CONST_21  CAW   CAV  CAK  CAS    0.00   0.0  0
 FG2  CONST_22  CAW   CAV  CAL  CAU    0.00   0.0  0
 FG2  CONST_23  CAV   CAW  NAO  CAU    0.00   0.0  0
 FG2  CONST_24  CAG   CAF  CAR  CAB  180.00   0.0  0
 FG2  CONST_25  NAM   CAJ  CAR  CAB  180.00   0.0  0
 FG2  CONST_26  SAX   CAT  CAG  CAF  180.00   0.0  0
 FG2  CONST_27  OAP   CAS  CAH  CAI  180.00   0.0  0
 FG2  CONST_28  SAX   CAT  NAM  CAJ  180.00   0.0  0
 FG2  CONST_29  CAV   CAK  CAS  OAP  180.00   0.0  0
 FG2  CONST_30  CAV   CAL  CAU  CAQ  180.00   0.0  0
 FG2  CONST_31  CAW   NAO  CAU  CAQ  180.00   0.0  0
 FG2  CONST_32  HAJ   CAJ  CAR  CAF  180.00   0.0  0
 FG2  CONST_33  HAK   CAK  CAS  CAH  180.00   0.0  0
 FG2  CONST_34  HNAO  NAO  CAW  CAI    0.00   0.0  0
 FG2  CONST_35  HAF   CAF  CAR  CAJ  180.00   0.0  0
 FG2  CONST_36  HAL   CAL  CAV  CAK    0.00   0.0  0
 FG2  CONST_37  HAH   CAH  CAS  CAK  180.00   0.0  0
 FG2  CONST_38  HAG   CAG  CAT  NAM  180.00   0.0  0
 FG2  CONST_39  HAI   CAI  CAW  NAO    0.00   0.0  0
 FG2  CONST_40  SAX   NAN  CAQ  CAU  180.00   0.0  0
 FG2  CONST_42  SAX   NAN  CAQ  OAC    0.00   0.0  0
 FG2  Var_01    CAH   CAS  OAP  CAA    0.87  30.0  2
 FG2  Var_02    CAL   CAU  CAQ  OAC  -17.17  30.0  2
 FG2  Var_03    CAG   CAT  SAX  OAD  133.09  30.0  2
 FG2  Var_04    HAB   CAB  CAR  CAF   88.27  30.0  2
 FG2  Var_05    CAT   SAX  NAN  CAQ   61.58  30.0  2
 FG2  Var_06    HAA   CAA  OAP  CAS  -62.87  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
 FG2  plan-1  CAF   0.020
 FG2  plan-1  CAG   0.020
 FG2  plan-1  CAJ   0.020
 FG2  plan-1  NAM   0.020
 FG2  plan-1  CAR   0.020
 FG2  plan-1  CAT   0.020
 FG2  plan-1  SAX   0.020
 FG2  plan-1  HAF   0.020
 FG2  plan-1  HAG   0.020
 FG2  plan-1  HAJ   0.020
 FG2  plan-1  CAB   0.020
 FG2  plan-2  CAH   0.020
 FG2  plan-2  CAI   0.020
 FG2  plan-2  CAK   0.020
 FG2  plan-2  CAL   0.020
 FG2  plan-2  NAO   0.020
 FG2  plan-2  OAP   0.020
 FG2  plan-2  CAQ   0.020
 FG2  plan-2  CAS   0.020
 FG2  plan-2  CAU   0.020
 FG2  plan-2  CAV   0.020
 FG2  plan-2  CAW   0.020
 FG2  plan-2  HAH   0.020
 FG2  plan-2  HAI   0.020
 FG2  plan-2  HAK   0.020
 FG2  plan-2  HAL   0.020
 FG2  plan-2  HNAO  0.020
 FG2  plan-3  OAC   0.020
 FG2  plan-3  NAN   0.020
 FG2  plan-3  CAQ   0.020
 FG2  plan-3  CAU   0.020
 FG2  plan-3  SAX   0.020
 FG2  plan-3  HNAN  0.020

