# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 00:40:17 2020
#   Inital geometry file: a 86 line input string
#   Ligand name: 4-(1~{H}-indol-2-yl)benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(cc1)c2[nH]c3ccccc3c2
#
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
 8GE  8GE  4-(1~{H}-indol-2-yl)benzenesulfonamide  ligand  31  19  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_8GE
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
 8GE  S1   S  S     0   1.362  -4.3511  -0.1843  -0.0890
 8GE  O1   O  OS    0  -0.665  -4.7423  -1.5458  -0.4224
 8GE  O2   O  OS    0  -0.650  -4.8248   0.9065  -0.9292
 8GE  N3   N  NC2   0  -0.888  -4.7515   0.0218   1.5015
 8GE  C4   C  CR6   0  -0.218  -2.5867  -0.0833  -0.0267
 8GE  C5   C  CR16  0  -0.208  -1.8540  -1.2225   0.2772
 8GE  C6   C  CR16  0  -0.299  -0.4735  -1.1521   0.3042
 8GE  C7   C  CR6   0   0.067   0.1871   0.0484   0.0269
 8GE  C8   C  CR16  0  -0.304  -0.5724   1.1819  -0.2700
 8GE  C9   C  CR16  0  -0.213  -1.9539   1.1211  -0.3015
 8GE  C3   C  CR16  0  -0.270   6.1879   0.5945   0.1835
 8GE  C2   C  CR16  0  -0.281   6.1062  -0.7545  -0.2048
 8GE  C41  C  CR16  0  -0.347   5.0504   1.3445   0.4000
 8GE  C51  C  CR56  0   0.076   3.7987   0.7393   0.2266
 8GE  C91  C  CR15  0  -0.438   2.4527   1.1914   0.3407
 8GE  C61  C  CR56  0   0.342   3.7404  -0.6218  -0.1474
 8GE  C1   C  CR16  0  -0.312   4.8875  -1.3812  -0.3737
 8GE  N7   N  NR15  0  -0.743   2.4244  -0.9695  -0.2273
 8GE  C81  C  CR5   0   0.358   1.6419   0.1262   0.0410
 8GE  H1   H  HNC2  0   0.416  -4.7183   0.9932   1.7935
 8GE  H2   H  HNC2  0   0.419  -5.6641  -0.3738   1.7078
 8GE  H3   H  HCR6  0   0.288  -2.3453  -2.1604   0.4973
 8GE  H4   H  HCR6  0   0.270   0.0865  -2.0392   0.5695
 8GE  H5   H  HCR6  0   0.269  -0.0809   2.1165  -0.5048
 8GE  H6   H  HCR6  0   0.287  -2.5216   2.0063  -0.5525
 8GE  H8   H  HCR6  0   0.253   7.0174  -1.3134  -0.3732
 8GE  H9   H  HCR6  0   0.249   5.1239   2.3830   0.6979
 8GE  H10  H  HCR5  0   0.258   2.1226   2.1728   0.6428
 8GE  H11  H  HCR6  0   0.261   4.8275  -2.4205  -0.6703
 8GE  H12  H  HNR5  0   0.413   2.0846  -1.8390  -0.6043
 8GE  H7   H  HCR6  0   0.249   7.1619   1.0476   0.3149

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
 8GE  C41  C3   aromatic  1.380  0.020  1.380
 8GE  C41  C51  aromatic  1.401  0.020  1.401
 8GE  C3   C2   aromatic  1.406  0.020  1.406
 8GE  C2   C1   aromatic  1.381  0.020  1.381
 8GE  C51  C91  aromatic  1.424  0.020  1.424
 8GE  C51  C61  aromatic  1.413  0.020  1.413
 8GE  C91  C81  aromatic  1.372  0.020  1.372
 8GE  C1   C61  aromatic  1.394  0.020  1.394
 8GE  C61  N7   aromatic  1.364  0.020  1.364
 8GE  C81  N7   aromatic  1.373  0.020  1.373
 8GE  C81  C7   single    1.457  0.020  1.457
 8GE  C7   C6   aromatic  1.398  0.020  1.398
 8GE  C7   C8   aromatic  1.396  0.020  1.396
 8GE  C6   C5   aromatic  1.383  0.020  1.383
 8GE  C8   C9   aromatic  1.383  0.020  1.383
 8GE  C5   C4   aromatic  1.388  0.020  1.388
 8GE  C9   C4   aromatic  1.388  0.020  1.388
 8GE  C4   S1   single    1.768  0.020  1.768
 8GE  N3   S1   single    1.653  0.020  1.653
 8GE  O2   S1   double    1.456  0.020  1.456
 8GE  S1   O1   double    1.455  0.020  1.455
 8GE  N3   H1   single    0.890  0.020  1.040
 8GE  N3   H2   single    0.890  0.020  1.040
 8GE  C5   H3   single    0.930  0.020  1.080
 8GE  C6   H4   single    0.930  0.020  1.080
 8GE  C8   H5   single    0.930  0.020  1.080
 8GE  C9   H6   single    0.930  0.020  1.080
 8GE  C3   H7   single    0.930  0.020  1.080
 8GE  C2   H8   single    0.930  0.020  1.080
 8GE  C41  H9   single    0.930  0.020  1.080
 8GE  C91  H10  single    0.930  0.020  1.080
 8GE  C1   H11  single    0.930  0.020  1.080
 8GE  N7   H12  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
 8GE  C4   S1   N3   101.58  3.000
 8GE  N3   S1   O2   112.52  3.000
 8GE  C4   S1   O2   107.58  3.000
 8GE  O2   S1   O1   118.76  3.000
 8GE  N3   S1   O1   105.78  3.000
 8GE  C4   S1   O1   109.25  3.000
 8GE  H2   N3   H1   110.10  3.000
 8GE  H2   N3   S1   111.37  3.000
 8GE  H1   N3   S1   112.85  3.000
 8GE  C9   C4   C5   120.98  3.000
 8GE  C9   C4   S1   119.84  3.000
 8GE  C5   C4   S1   119.17  3.000
 8GE  H3   C5   C6   119.60  3.000
 8GE  H3   C5   C4   121.10  3.000
 8GE  C6   C5   C4   119.31  3.000
 8GE  H4   C6   C7   120.53  3.000
 8GE  H4   C6   C5   118.67  3.000
 8GE  C7   C6   C5   120.78  3.000
 8GE  C81  C7   C8   120.12  3.000
 8GE  C8   C7   C6   118.83  3.000
 8GE  C81  C7   C6   121.05  3.000
 8GE  H5   C8   C9   119.13  3.000
 8GE  H5   C8   C7   120.02  3.000
 8GE  C9   C8   C7   120.83  3.000
 8GE  H6   C9   C8   119.59  3.000
 8GE  H6   C9   C4   121.13  3.000
 8GE  C8   C9   C4   119.27  3.000
 8GE  H7   C3   C41  119.70  3.000
 8GE  H7   C3   C2   119.17  3.000
 8GE  C41  C3   C2   121.13  3.000
 8GE  H8   C2   C1   119.33  3.000
 8GE  H8   C2   C3   119.31  3.000
 8GE  C1   C2   C3   121.37  3.000
 8GE  H9   C41  C51  120.59  3.000
 8GE  H9   C41  C3   120.57  3.000
 8GE  C51  C41  C3   118.84  3.000
 8GE  C61  C51  C91  106.74  3.000
 8GE  C61  C51  C41  119.07  3.000
 8GE  C91  C51  C41  134.20  3.000
 8GE  H10  C91  C81  125.93  3.000
 8GE  H10  C91  C51  126.90  3.000
 8GE  C81  C91  C51  107.13  3.000
 8GE  N7   C61  C1   130.22  3.000
 8GE  N7   C61  C51  107.51  3.000
 8GE  C1   C61  C51  122.26  3.000
 8GE  H11  C1   C61  121.45  3.000
 8GE  H11  C1   C2   121.21  3.000
 8GE  C61  C1   C2   117.33  3.000
 8GE  H12  N7   C81  124.76  3.000
 8GE  H12  N7   C61  124.60  3.000
 8GE  C81  N7   C61  109.59  3.000
 8GE  N7   C81  C91  108.99  3.000
 8GE  N7   C81  C7   121.64  3.000
 8GE  C91  C81  C7   129.33  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
 8GE  CONST_01  C7   C6   C5   C4     0.00   0.0  0
 8GE  CONST_02  C7   C8   C9   C4     0.00   0.0  0
 8GE  CONST_03  C81  C7   C6   C5   180.00   0.0  0
 8GE  CONST_04  C8   C7   C6   C5     0.00   0.0  0
 8GE  CONST_05  C8   C9   C4   C5     0.00   0.0  0
 8GE  CONST_08  C9   C8   C7   C6     0.00   0.0  0
 8GE  CONST_09  C9   C4   C5   C6     0.00   0.0  0
 8GE  CONST_10  C51  C91  C81  C7   180.00   0.0  0
 8GE  CONST_11  C61  N7   C81  C7   180.00   0.0  0
 8GE  CONST_14  C81  C7   C8   C9   180.00   0.0  0
 8GE  CONST_15  C91  C51  C41  C3   180.00   0.0  0
 8GE  CONST_16  C61  C51  C41  C3     0.00   0.0  0
 8GE  CONST_17  C61  C1   C2   C3     0.00   0.0  0
 8GE  CONST_18  C51  C41  C3   C2     0.00   0.0  0
 8GE  CONST_19  C51  C61  C1   C2     0.00   0.0  0
 8GE  CONST_20  N7   C61  C1   C2   180.00   0.0  0
 8GE  CONST_21  C1   C2   C3   C41    0.00   0.0  0
 8GE  CONST_22  C81  C91  C51  C41  180.00   0.0  0
 8GE  CONST_23  C1   C61  C51  C41    0.00   0.0  0
 8GE  CONST_24  N7   C61  C51  C41  180.00   0.0  0
 8GE  CONST_25  N7   C81  C91  C51    0.00   0.0  0
 8GE  CONST_26  C81  N7   C61  C51    0.00   0.0  0
 8GE  CONST_27  C1   C61  C51  C91  180.00   0.0  0
 8GE  CONST_28  N7   C61  C51  C91    0.00   0.0  0
 8GE  CONST_29  C61  N7   C81  C91    0.00   0.0  0
 8GE  CONST_30  C81  C91  C51  C61    0.00   0.0  0
 8GE  CONST_31  C81  N7   C61  C1   180.00   0.0  0
 8GE  CONST_32  C6   C5   C4   S1   180.00   0.0  0
 8GE  CONST_33  C8   C9   C4   S1   180.00   0.0  0
 8GE  CONST_34  H4   C6   C5   C4   180.00   0.0  0
 8GE  CONST_35  H5   C8   C9   C4   180.00   0.0  0
 8GE  CONST_36  H6   C9   C4   C5   180.00   0.0  0
 8GE  CONST_37  H10  C91  C81  C7     0.00   0.0  0
 8GE  CONST_38  H12  N7   C81  C7     0.00   0.0  0
 8GE  CONST_39  H3   C5   C6   C7   180.00   0.0  0
 8GE  CONST_40  H11  C1   C2   C3   180.00   0.0  0
 8GE  CONST_41  H9   C41  C3   C2   180.00   0.0  0
 8GE  CONST_42  H8   C2   C3   C41  180.00   0.0  0
 8GE  CONST_43  H7   C3   C41  C51  180.00   0.0  0
 8GE  Var_01    C5   C4   S1   O1   -26.70  30.0  3
 8GE  Var_02    H1   N3   S1   C4    78.80  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
 8GE  plan-1  S1   0.020
 8GE  plan-1  C4   0.020
 8GE  plan-1  C5   0.020
 8GE  plan-1  C6   0.020
 8GE  plan-1  C7   0.020
 8GE  plan-1  C8   0.020
 8GE  plan-1  C9   0.020
 8GE  plan-1  C81  0.020
 8GE  plan-1  H3   0.020
 8GE  plan-1  H4   0.020
 8GE  plan-1  H5   0.020
 8GE  plan-1  H6   0.020
 8GE  plan-2  C7   0.020
 8GE  plan-2  C3   0.020
 8GE  plan-2  C2   0.020
 8GE  plan-2  C41  0.020
 8GE  plan-2  C51  0.020
 8GE  plan-2  C91  0.020
 8GE  plan-2  C61  0.020
 8GE  plan-2  C1   0.020
 8GE  plan-2  N7   0.020
 8GE  plan-2  C81  0.020
 8GE  plan-2  H8   0.020
 8GE  plan-2  H9   0.020
 8GE  plan-2  H10  0.020
 8GE  plan-2  H11  0.020
 8GE  plan-2  H12  0.020
 8GE  plan-2  H7   0.020

