# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 15:08:39 2020
#   Inital geometry file: a 88 line input string
#   Ligand name: 1-[(4-methylphenyl)sulfonyl]-1H-indole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(cc1)[S](=O)(=O)n2ccc3ccccc23
#
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
 JCB  JCB  1-[(4-methylphenyl)sulfonyl]-1H-indole  ligand  32  19  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_JCB
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
 JCB  C1   C  CR16  0  -0.285  -1.2274  -1.2381  -1.6500
 JCB  C3   C  CR16  0  -0.273  -2.3921  -1.0972  -2.3847
 JCB  C5   C  CR16  0  -0.260  -2.5930  -0.0077  -3.2405
 JCB  C7   C  CR16  0  -0.338  -1.6293   0.9731  -3.3754
 JCB  C9   C  CR56  0   0.065  -0.4506   0.8618  -2.6363
 JCB  C10  C  CR56  0   0.384  -0.2636  -0.2444  -1.7879
 JCB  N11  N  NR5   0  -0.734   0.9913  -0.0944  -1.2029
 JCB  C13  C  CR15  0  -0.019   1.5571   1.0982  -1.6513
 JCB  C15  C  CR15  0  -0.381   0.7180   1.6885  -2.5296
 JCB  O21  O  OS    0  -0.619   1.2885  -2.3468  -0.1144
 JCB  O24  O  OS    0  -0.621   2.9181  -0.4822   0.3270
 JCB  C28  C  CR6   0   0.115  -1.0792   0.5732   3.4930
 JCB  S6   S  S     0   1.385   1.5606  -0.9469   0.1325
 JCB  C29  C  CR16  0  -0.281  -1.2672  -0.7048   2.9695
 JCB  C31  C  CR16  0  -0.224  -0.4650  -1.1882   1.9493
 JCB  C33  C  CR6   0  -0.206   0.5426  -0.3760   1.4474
 JCB  C35  C  CR16  0  -0.206   0.7591   0.9004   1.9530
 JCB  C37  C  CR16  0  -0.286  -0.0572   1.3649   2.9684
 JCB  HB   H  HCR6  0   0.272  -1.0895  -2.0985  -1.0124
 JCB  HC   H  HCR6  0   0.261  -3.1606  -1.8534  -2.2968
 JCB  H5   H  HCR6  0   0.257  -3.5149   0.0622  -3.8028
 JCB  H4   H  HCR6  0   0.258  -1.7834   1.8155  -4.0376
 JCB  HA   H  HCR5  0   0.313   2.5302   1.4081  -1.3098
 JCB  H1   H  HCR5  0   0.264   0.9073   2.6105  -3.0558
 JCB  H2   H  HCH3  0   0.261  -1.5999   0.6617   5.5656
 JCB  H10  H  HCH3  0   0.252  -1.9049   2.1573   4.6916
 JCB  H11  H  HCH3  0   0.254  -2.9778   0.7697   4.4825
 JCB  H29  H  HCR6  0   0.269  -2.0513  -1.3378   3.3656
 JCB  H13  H  HCR6  0   0.289  -0.6276  -2.1861   1.5665
 JCB  H3   H  HCR6  0   0.286   1.5476   1.5333   1.5671
 JCB  H37  H  HCR6  0   0.270   0.1062   2.3606   3.3606
 JCB  C25  C  CH3   0  -0.722  -1.9394   1.0721   4.6128

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
 JCB  C1   C3   aromatic  1.384  0.020  1.384
 JCB  C1   C10  aromatic  1.391  0.020  1.391
 JCB  C1   HB   single    0.930  0.020  1.080
 JCB  C3   C5   aromatic  1.400  0.020  1.400
 JCB  C3   HC   single    0.930  0.020  1.080
 JCB  C5   C7   aromatic  1.382  0.020  1.382
 JCB  C5   H5   single    0.930  0.020  1.080
 JCB  C7   C9   aromatic  1.396  0.020  1.396
 JCB  C7   H4   single    0.930  0.020  1.080
 JCB  C9   C10  aromatic  1.407  0.020  1.407
 JCB  C9   C15  aromatic  1.435  0.020  1.435
 JCB  C10  N11  aromatic  1.393  0.020  1.393
 JCB  N11  C13  aromatic  1.394  0.020  1.394
 JCB  N11  S6   single    1.683  0.020  1.683
 JCB  C13  C15  aromatic  1.351  0.020  1.351
 JCB  C13  HA   single    0.930  0.020  1.080
 JCB  C15  H1   single    0.930  0.020  1.080
 JCB  O21  S6   double    1.447  0.020  1.447
 JCB  O24  S6   double    1.448  0.020  1.448
 JCB  C25  C28  single    1.498  0.020  1.498
 JCB  C25  H2   single    0.970  0.020  1.090
 JCB  C25  H10  single    0.970  0.020  1.090
 JCB  C25  H11  single    0.970  0.020  1.090
 JCB  C28  C29  aromatic  1.394  0.020  1.394
 JCB  C28  C37  aromatic  1.395  0.020  1.395
 JCB  S6   C33  single    1.758  0.020  1.758
 JCB  C29  C31  aromatic  1.385  0.020  1.385
 JCB  C29  H29  single    0.930  0.020  1.080
 JCB  C31  C33  aromatic  1.388  0.020  1.388
 JCB  C31  H13  single    0.930  0.020  1.080
 JCB  C33  C35  aromatic  1.390  0.020  1.390
 JCB  C35  C37  aromatic  1.383  0.020  1.383
 JCB  C35  H3   single    0.930  0.020  1.080
 JCB  C37  H37  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
 JCB  HB   C1   C10  122.64  3.000
 JCB  HB   C1   C3   120.13  3.000
 JCB  C10  C1   C3   117.23  3.000
 JCB  HC   C3   C5   119.45  3.000
 JCB  HC   C3   C1   118.91  3.000
 JCB  C5   C3   C1   121.63  3.000
 JCB  H5   C5   C7   119.84  3.000
 JCB  H5   C5   C3   119.36  3.000
 JCB  C7   C5   C3   120.80  3.000
 JCB  H4   C7   C9   120.41  3.000
 JCB  H4   C7   C5   120.85  3.000
 JCB  C9   C7   C5   118.74  3.000
 JCB  C15  C9   C10  107.45  3.000
 JCB  C15  C9   C7   132.92  3.000
 JCB  C10  C9   C7   119.63  3.000
 JCB  N11  C10  C9   106.77  3.000
 JCB  N11  C10  C1   131.26  3.000
 JCB  C9   C10  C1   121.97  3.000
 JCB  S6   N11  C13  123.45  3.000
 JCB  S6   N11  C10  125.69  3.000
 JCB  C13  N11  C10  108.82  3.000
 JCB  HA   C13  C15  129.93  3.000
 JCB  HA   C13  N11  120.73  3.000
 JCB  C15  C13  N11  109.33  3.000
 JCB  H1   C15  C13  125.60  3.000
 JCB  H1   C15  C9   126.81  3.000
 JCB  C13  C15  C9   107.60  3.000
 JCB  C37  C28  C29  118.55  3.000
 JCB  C37  C28  C25  120.85  3.000
 JCB  C29  C28  C25  120.59  3.000
 JCB  C33  S6   O24  109.76  3.000
 JCB  C33  S6   O21  109.44  3.000
 JCB  O24  S6   O21  120.64  3.000
 JCB  C33  S6   N11  103.47  3.000
 JCB  O24  S6   N11  105.14  3.000
 JCB  O21  S6   N11  106.91  3.000
 JCB  H29  C29  C31  119.01  3.000
 JCB  H29  C29  C28  119.75  3.000
 JCB  C31  C29  C28  121.24  3.000
 JCB  H13  C31  C33  121.42  3.000
 JCB  H13  C31  C29  119.72  3.000
 JCB  C33  C31  C29  118.86  3.000
 JCB  C35  C33  C31  121.26  3.000
 JCB  C35  C33  S6   118.69  3.000
 JCB  C31  C33  S6   120.05  3.000
 JCB  H3   C35  C37  119.70  3.000
 JCB  H3   C35  C33  121.38  3.000
 JCB  C37  C35  C33  118.92  3.000
 JCB  H37  C37  C35  119.06  3.000
 JCB  H37  C37  C28  119.76  3.000
 JCB  C35  C37  C28  121.18  3.000
 JCB  H11  C25  H10  108.40  3.000
 JCB  H11  C25  H2   107.24  3.000
 JCB  H10  C25  H2   107.56  3.000
 JCB  H11  C25  C28  111.44  3.000
 JCB  H10  C25  C28  111.60  3.000
 JCB  H2   C25  C28  110.41  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
 JCB  CONST_01  C7   C5   C3   C1     0.00   0.0  0
 JCB  CONST_02  C7   C9   C10  C1     0.00   0.0  0
 JCB  CONST_03  C15  C9   C10  C1   180.00   0.0  0
 JCB  CONST_04  C13  N11  C10  C1   180.00   0.0  0
 JCB  CONST_05  C9   C10  C1   C3     0.00   0.0  0
 JCB  CONST_06  N11  C10  C1   C3   180.00   0.0  0
 JCB  CONST_07  C9   C7   C5   C3     0.00   0.0  0
 JCB  CONST_08  C10  C1   C3   C5     0.00   0.0  0
 JCB  CONST_09  C10  C9   C7   C5     0.00   0.0  0
 JCB  CONST_10  C15  C9   C7   C5   180.00   0.0  0
 JCB  CONST_11  N11  C10  C9   C7   180.00   0.0  0
 JCB  CONST_12  C13  C15  C9   C7   180.00   0.0  0
 JCB  CONST_13  C13  N11  C10  C9     0.00   0.0  0
 JCB  CONST_14  N11  C13  C15  C9     0.00   0.0  0
 JCB  CONST_15  C13  C15  C9   C10    0.00   0.0  0
 JCB  CONST_16  C15  C13  N11  C10    0.00   0.0  0
 JCB  CONST_17  C15  C9   C10  N11    0.00   0.0  0
 JCB  CONST_18  C33  C31  C29  C28    0.00   0.0  0
 JCB  CONST_19  C33  C35  C37  C28    0.00   0.0  0
 JCB  CONST_20  C35  C37  C28  C29    0.00   0.0  0
 JCB  CONST_21  C35  C33  C31  C29    0.00   0.0  0
 JCB  CONST_22  C37  C28  C29  C31    0.00   0.0  0
 JCB  CONST_23  C37  C35  C33  C31    0.00   0.0  0
 JCB  CONST_24  S6   N11  C10  C1     0.00   0.0  0
 JCB  CONST_25  S6   N11  C10  C9   180.00   0.0  0
 JCB  CONST_26  S6   N11  C13  C15  180.00   0.0  0
 JCB  CONST_27  C31  C29  C28  C25  180.00   0.0  0
 JCB  CONST_28  C35  C37  C28  C25  180.00   0.0  0
 JCB  CONST_29  C29  C31  C33  S6   180.00   0.0  0
 JCB  CONST_30  C37  C35  C33  S6   180.00   0.0  0
 JCB  CONST_31  H5   C5   C3   C1   180.00   0.0  0
 JCB  CONST_32  H4   C7   C5   C3   180.00   0.0  0
 JCB  CONST_33  HB   C1   C3   C5   180.00   0.0  0
 JCB  CONST_34  HC   C3   C5   C7   180.00   0.0  0
 JCB  CONST_35  H1   C15  C9   C7     0.00   0.0  0
 JCB  CONST_36  HA   C13  C15  C9   180.00   0.0  0
 JCB  CONST_37  H13  C31  C29  C28  180.00   0.0  0
 JCB  CONST_38  H3   C35  C37  C28  180.00   0.0  0
 JCB  CONST_39  H37  C37  C28  C29  180.00   0.0  0
 JCB  CONST_40  H29  C29  C31  C33  180.00   0.0  0
 JCB  Var_01    C33  S6   N11  C10  -67.01  30.0  2
 JCB  Var_02    C31  C33  S6   N11  105.22  30.0  2
 JCB  Var_03    H2   C25  C28  C29   79.11  30.0  2

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
 JCB  plan-1  C28  0.020
 JCB  plan-1  S6   0.020
 JCB  plan-1  C29  0.020
 JCB  plan-1  C31  0.020
 JCB  plan-1  C33  0.020
 JCB  plan-1  C35  0.020
 JCB  plan-1  C37  0.020
 JCB  plan-1  H29  0.020
 JCB  plan-1  H13  0.020
 JCB  plan-1  H3   0.020
 JCB  plan-1  H37  0.020
 JCB  plan-1  C25  0.020
 JCB  plan-2  C1   0.020
 JCB  plan-2  C3   0.020
 JCB  plan-2  C5   0.020
 JCB  plan-2  C7   0.020
 JCB  plan-2  C9   0.020
 JCB  plan-2  C10  0.020
 JCB  plan-2  N11  0.020
 JCB  plan-2  C13  0.020
 JCB  plan-2  C15  0.020
 JCB  plan-2  S6   0.020
 JCB  plan-2  HB   0.020
 JCB  plan-2  HC   0.020
 JCB  plan-2  H5   0.020
 JCB  plan-2  H4   0.020
 JCB  plan-2  HA   0.020
 JCB  plan-2  H1   0.020

