# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 01:11:14 2020
#   Inital geometry file: a 81 line input string
#   Ligand name: 5-methoxy-N-(methylsulfonyl)-1H-indole-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc2[nH]c(cc2c1)C(=O)N[S](C)(=O)=O
#
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
 A8D  A8D  5-methoxy-N-(methylsulfonyl)-1H-indole-2-carboxamide  ligand  30  18  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_A8D
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
 A8D  CAA   C  CH3   0  -0.436   6.7077   0.2990   0.1035
 A8D  CAB   C  CH3   0  -0.794  -4.6507  -0.6188   1.3990
 A8D  OAC   O  O     0  -0.427  -2.1193  -1.7201  -0.2958
 A8D  OAD   O  OS    0  -0.638  -4.4625  -0.0298  -1.1628
 A8D  OAE   O  OS    0  -0.653  -4.4446   1.8469   0.4993
 A8D  CAF   C  CR16  0  -0.392   4.0604   1.2127  -0.1086
 A8D  CAG   C  CR16  0  -0.290   2.7542   1.6491  -0.1906
 A8D  CAH   C  CR16  0  -0.444   3.3615  -1.0989   0.1386
 A8D  CAI   C  CR15  0  -0.386   0.7825  -1.3541   0.0692
 A8D  NAJ   N  NC1   0  -0.841  -2.4107   0.4599   0.2613
 A8D  NAK   N  NR15  0  -0.742   0.3847   0.8440  -0.1407
 A8D  OAL   O  O2    0  -0.480   5.6373  -0.6210   0.1482
 A8D  CAM   C  C     0   0.544  -1.6373  -0.6345  -0.0532
 A8D  CAN   C  CR6   0   0.385   4.3695  -0.1556   0.0593
 A8D  CAO   C  CR5   0   0.239  -0.1919  -0.3975  -0.0540
 A8D  CAP   C  CR56  0   0.085   2.0309  -0.6737   0.0478
 A8D  CAQ   C  CR56  0   0.337   1.7409   0.6992  -0.1038
 A8D  SAR   S  S     0   1.361  -4.0885   0.4876   0.1372
 A8D  HAA   H  HCH3  0   0.226   6.6632   1.0241   0.9205
 A8D  HAAA  H  HCH3  0   0.258   7.6197  -0.2845   0.2062
 A8D  HAAB  H  HCH3  0   0.225   6.7474   0.8405  -0.8454
 A8D  HAB   H  HCH3  0   0.304  -4.2656  -0.2834   2.3584
 A8D  HABA  H  HCH3  0   0.315  -5.7390  -0.5761   1.3945
 A8D  HABB  H  HCH3  0   0.302  -4.3165  -1.6279   1.1768
 A8D  HAF   H  HCR6  0   0.282   4.8474   1.9507  -0.1730
 A8D  HAG   H  HCR6  0   0.272   2.5358   2.7016  -0.3147
 A8D  HAH   H  HCR6  0   0.258   3.6028  -2.1472   0.2654
 A8D  HAI   H  HCR5  0   0.266   0.6167  -2.4125   0.1927
 A8D  HNAJ  H  HNC1  0   0.446  -2.0015   1.2832   0.6869
 A8D  HNAK  H  HNR5  0   0.418  -0.0865   1.6955  -0.4016

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
 A8D  OAL  CAA   single    1.412  0.020  1.412
 A8D  CAA  HAA   single    0.970  0.020  1.090
 A8D  CAA  HAAA  single    0.970  0.020  1.090
 A8D  CAA  HAAB  single    0.970  0.020  1.090
 A8D  SAR  CAB   single    1.770  0.020  1.770
 A8D  CAB  HAB   single    0.970  0.020  1.090
 A8D  CAB  HABA  single    0.970  0.020  1.090
 A8D  CAB  HABB  single    0.970  0.020  1.090
 A8D  CAM  OAC   double    1.212  0.020  1.212
 A8D  SAR  OAD   double    1.448  0.020  1.448
 A8D  SAR  OAE   double    1.451  0.020  1.451
 A8D  CAF  CAN   aromatic  1.413  0.020  1.413
 A8D  CAF  CAG   aromatic  1.380  0.020  1.380
 A8D  CAF  HAF   single    0.930  0.020  1.080
 A8D  CAG  CAQ   aromatic  1.392  0.020  1.392
 A8D  CAG  HAG   single    0.930  0.020  1.080
 A8D  CAN  CAH   aromatic  1.383  0.020  1.383
 A8D  CAH  CAP   aromatic  1.400  0.020  1.400
 A8D  CAH  HAH   single    0.930  0.020  1.080
 A8D  CAP  CAI   aromatic  1.422  0.020  1.422
 A8D  CAI  CAO   aromatic  1.371  0.020  1.371
 A8D  CAI  HAI   single    0.930  0.020  1.080
 A8D  CAM  NAJ   single    1.377  0.020  1.377
 A8D  NAJ  SAR   single    1.683  0.020  1.683
 A8D  NAJ  HNAJ  single    0.860  0.020  1.020
 A8D  CAQ  NAK   aromatic  1.364  0.020  1.364
 A8D  NAK  CAO   aromatic  1.372  0.020  1.372
 A8D  OAL  CAN   single    1.353  0.020  1.353
 A8D  CAO  CAM   single    1.465  0.020  1.465
 A8D  CAQ  CAP   aromatic  1.411  0.020  1.411
 A8D  NAK  HNAK  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
 A8D  HAAB  CAA  HAAA  108.50  3.000
 A8D  HAAB  CAA  HAA   108.76  3.000
 A8D  HAAA  CAA  HAA   108.62  3.000
 A8D  HAAB  CAA  OAL   112.19  3.000
 A8D  HAAA  CAA  OAL   106.45  3.000
 A8D  HAA   CAA  OAL   112.18  3.000
 A8D  HABB  CAB  HABA  110.07  3.000
 A8D  HABB  CAB  HAB   111.00  3.000
 A8D  HABA  CAB  HAB   110.22  3.000
 A8D  HABB  CAB  SAR   109.71  3.000
 A8D  HABA  CAB  SAR   106.85  3.000
 A8D  HAB   CAB  SAR   108.90  3.000
 A8D  HAF   CAF  CAN   120.61  3.000
 A8D  HAF   CAF  CAG   118.02  3.000
 A8D  CAN   CAF  CAG   121.37  3.000
 A8D  HAG   CAG  CAQ   121.61  3.000
 A8D  HAG   CAG  CAF   120.37  3.000
 A8D  CAQ   CAG  CAF   118.02  3.000
 A8D  HAH   CAH  CAP   120.89  3.000
 A8D  HAH   CAH  CAN   120.30  3.000
 A8D  CAP   CAH  CAN   118.81  3.000
 A8D  HAI   CAI  CAP   127.32  3.000
 A8D  HAI   CAI  CAO   125.86  3.000
 A8D  CAP   CAI  CAO   106.78  3.000
 A8D  HNAJ  NAJ  SAR   114.86  3.000
 A8D  HNAJ  NAJ  CAM   121.01  3.000
 A8D  SAR   NAJ  CAM   123.81  3.000
 A8D  HNAK  NAK  CAQ   124.17  3.000
 A8D  HNAK  NAK  CAO   125.78  3.000
 A8D  CAQ   NAK  CAO   108.67  3.000
 A8D  CAN   OAL  CAA   118.95  3.000
 A8D  CAO   CAM  NAJ   115.21  3.000
 A8D  CAO   CAM  OAC   122.49  3.000
 A8D  NAJ   CAM  OAC   122.30  3.000
 A8D  OAL   CAN  CAH   116.40  3.000
 A8D  OAL   CAN  CAF   123.07  3.000
 A8D  CAH   CAN  CAF   120.53  3.000
 A8D  CAM   CAO  NAK   124.15  3.000
 A8D  CAM   CAO  CAI   126.04  3.000
 A8D  NAK   CAO  CAI   109.78  3.000
 A8D  CAQ   CAP  CAI   106.66  3.000
 A8D  CAQ   CAP  CAH   119.85  3.000
 A8D  CAI   CAP  CAH   133.49  3.000
 A8D  CAP   CAQ  NAK   108.08  3.000
 A8D  CAP   CAQ  CAG   121.40  3.000
 A8D  NAK   CAQ  CAG   130.52  3.000
 A8D  NAJ   SAR  OAE   103.98  3.000
 A8D  NAJ   SAR  OAD   108.53  3.000
 A8D  OAE   SAR  OAD   119.69  3.000
 A8D  NAJ   SAR  CAB   104.70  3.000
 A8D  OAE   SAR  CAB   109.25  3.000
 A8D  OAD   SAR  CAB   109.55  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
 A8D  CONST_01  CAP   CAH  CAN  CAF    0.00   0.0  0
 A8D  CONST_02  NAK   CAQ  CAG  CAF  180.00   0.0  0
 A8D  CONST_03  CAP   CAQ  CAG  CAF    0.00   0.0  0
 A8D  CONST_04  CAH   CAN  CAF  CAG    0.00   0.0  0
 A8D  CONST_05  CAO   NAK  CAQ  CAG  180.00   0.0  0
 A8D  CONST_06  CAH   CAP  CAQ  CAG    0.00   0.0  0
 A8D  CONST_07  CAI   CAP  CAQ  CAG  180.00   0.0  0
 A8D  CONST_08  CAO   CAI  CAP  CAH  180.00   0.0  0
 A8D  CONST_09  NAK   CAQ  CAP  CAH  180.00   0.0  0
 A8D  CONST_10  CAN   CAH  CAP  CAI  180.00   0.0  0
 A8D  CONST_11  NAK   CAQ  CAP  CAI    0.00   0.0  0
 A8D  CONST_12  CAQ   NAK  CAO  CAI    0.00   0.0  0
 A8D  CONST_13  CAP   CAI  CAO  NAK    0.00   0.0  0
 A8D  CONST_14  CAQ   CAG  CAF  CAN    0.00   0.0  0
 A8D  CONST_15  CAQ   CAP  CAH  CAN    0.00   0.0  0
 A8D  CONST_16  CAQ   CAP  CAI  CAO    0.00   0.0  0
 A8D  CONST_17  CAP   CAQ  NAK  CAO    0.00   0.0  0
 A8D  CONST_18  OAL   CAN  CAF  CAG  180.00   0.0  0
 A8D  CONST_19  CAP   CAH  CAN  OAL  180.00   0.0  0
 A8D  CONST_20  CAP   CAI  CAO  CAM  180.00   0.0  0
 A8D  CONST_21  CAQ   NAK  CAO  CAM  180.00   0.0  0
 A8D  CONST_22  HAH   CAH  CAN  CAF  180.00   0.0  0
 A8D  CONST_23  HNAK  NAK  CAQ  CAG    0.00   0.0  0
 A8D  CONST_24  HAF   CAF  CAN  CAH  180.00   0.0  0
 A8D  CONST_25  HAI   CAI  CAP  CAH    0.00   0.0  0
 A8D  CONST_26  HAG   CAG  CAQ  NAK    0.00   0.0  0
 A8D  CONST_27  SAR   NAJ  CAM  CAO  180.00   0.0  0
 A8D  CONST_28  HNAJ  NAJ  CAM  CAO    0.00   0.0  0
 A8D  CONST_29  SAR   NAJ  CAM  OAC    0.00   0.0  0
 A8D  Var_01    CAF   CAN  OAL  CAA    1.53  30.0  2
 A8D  Var_02    CAI   CAO  CAM  OAC  -20.15  30.0  2
 A8D  Var_03    HAA   CAA  OAL  CAN   60.43  30.0  3
 A8D  Var_04    CAM   NAJ  SAR  CAB   68.32  30.0  1
 A8D  Var_05    HAB   CAB  SAR  OAD  173.43  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
 A8D  plan-1  CAF   0.020
 A8D  plan-1  CAG   0.020
 A8D  plan-1  CAH   0.020
 A8D  plan-1  CAI   0.020
 A8D  plan-1  NAK   0.020
 A8D  plan-1  OAL   0.020
 A8D  plan-1  CAM   0.020
 A8D  plan-1  CAN   0.020
 A8D  plan-1  CAO   0.020
 A8D  plan-1  CAP   0.020
 A8D  plan-1  CAQ   0.020
 A8D  plan-1  HAF   0.020
 A8D  plan-1  HAG   0.020
 A8D  plan-1  HAH   0.020
 A8D  plan-1  HAI   0.020
 A8D  plan-1  HNAK  0.020
 A8D  plan-2  OAC   0.020
 A8D  plan-2  NAJ   0.020
 A8D  plan-2  CAM   0.020
 A8D  plan-2  CAO   0.020
 A8D  plan-2  SAR   0.020
 A8D  plan-2  HNAJ  0.020

