# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 14:37:48 2020
#   Inital geometry file: a 121 line input string
#   Ligand name: N-[(2S)-3-(1H-indol-1-yl)-2-methylpropyl]-4-sulfamoylbenzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](CNC(=O)c1ccc(cc1)[S](N)(=O)=O)Cn2ccc3ccccc23
#
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
 SBS  SBS  N-[(2S)-3-(1H-indol-1-yl)-2-methylpropyl]-4-sulfamoylbenzamide  ligand  47  26  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_SBS
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
 SBS  C01   C  CH2   0  -0.310  -1.4196   0.3312   3.6303
 SBS  C02   C  CH1   0  -0.268  -0.7504   0.2571   2.2573
 SBS  C03   C  CH2   0  -0.266  -1.8269  -0.0619   1.2182
 SBS  N04   N  NH1   0  -0.639  -1.3283   0.0649  -0.1317
 SBS  C05   C  C     0   0.520  -1.3597  -0.9060  -1.0565
 SBS  O06   O  O     0  -0.479  -1.8365  -2.0168  -0.8770
 SBS  C07   C  CR6   0  -0.024  -0.7714  -0.5307  -2.3833
 SBS  C08   C  CR16  0  -0.260  -1.3601  -1.0416  -3.5372
 SBS  C09   C  CR16  0  -0.215  -0.8597  -0.7108  -4.7840
 SBS  C10   C  CR6   0  -0.204   0.2601   0.1057  -4.8663
 SBS  C11   C  CR16  0  -0.217   0.8853   0.5908  -3.7286
 SBS  C12   C  CR16  0  -0.274   0.3559   0.2782  -2.4858
 SBS  S13   S  S     0   1.365   0.8987   0.5357  -6.4631
 SBS  O14   O  OS    0  -0.647   2.3179   0.8203  -6.3070
 SBS  O15   O  OS    0  -0.662   0.4915  -0.4696  -7.4331
 SBS  NP6   N  NC2   0  -0.888   0.0062   1.8826  -6.8016
 SBS  NP7   N  NR5   0  -0.522  -0.5232   0.7515   4.6829
 SBS  C18   C  CR15  0  -0.028  -0.1242   2.0453   4.8872
 SBS  C19   C  CR15  0  -0.424   0.7672   2.1105   5.9171
 SBS  C20   C  CR56  0   0.368   0.1220  -0.0519   5.5844
 SBS  C21   C  CR16  0  -0.309   0.0569  -1.4327   5.7740
 SBS  C22   C  CR16  0  -0.281   0.8256  -1.9772   6.7846
 SBS  C23   C  CR16  0  -0.275   1.6465  -1.1736   7.5938
 SBS  C24   C  CR16  0  -0.347   1.7114   0.1923   7.4035
 SBS  C25   C  CR56  0   0.049   0.9441   0.7732   6.3868
 SBS  C26   C  CH3   0  -0.664   0.3882  -0.7514   2.2234
 SBS  HC11  H  HCH2  0   0.271  -2.2575   1.0310   3.5991
 SBS  HC12  H  HCH2  0   0.262  -1.8364  -0.6412   3.8994
 SBS  HC2   H  HCH1  0   0.243  -0.3511   1.2526   2.0281
 SBS  HC31  H  HCH2  0   0.252  -2.1990  -1.0771   1.3547
 SBS  HC32  H  HCH2  0   0.256  -2.6771   0.6145   1.3449
 SBS  HN4   H  HNH1  0   0.410  -1.0246   0.9838  -0.4132
 SBS  HC8   H  HCR6  0   0.277  -2.2235  -1.6888  -3.4654
 SBS  HC9   H  HCR6  0   0.290  -1.3382  -1.0939  -5.6749
 SBS  H11   H  HCR6  0   0.291   1.7729   1.2051  -3.7943
 SBS  H12   H  HCR6  0   0.277   0.8529   0.6535  -1.6004
 SBS  HN61  H  HNC2  0   0.422  -0.0064   2.0806  -7.7980
 SBS  HN62  H  HNC2  0   0.418   0.3168   2.7003  -6.2864
 SBS  H18   H  HCR5  0   0.282  -0.5222   2.8378   4.2718
 SBS  H19   H  HCR5  0   0.246   1.2348   3.0046   6.2976
 SBS  H21   H  HCR6  0   0.259  -0.5684  -2.0654   5.1573
 SBS  H22   H  HCR6  0   0.249   0.7943  -3.0454   6.9563
 SBS  H23   H  HCR6  0   0.245   2.2331  -1.6369   8.3768
 SBS  H24   H  HCR6  0   0.245   2.3461   0.8073   8.0297
 SBS  H261  H  HCH3  0   0.222   0.0361  -1.7494   2.4949
 SBS  H262  H  HCH3  0   0.240   0.8316  -0.8104   1.2287
 SBS  H263  H  HCH3  0   0.242   1.1858  -0.4793   2.9150

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
 SBS  C01  C02   single    1.529  0.020  1.529
 SBS  C01  NP7   single    1.445  0.020  1.445
 SBS  C01  HC11  single    0.970  0.020  1.090
 SBS  C01  HC12  single    0.970  0.020  1.090
 SBS  C02  C03   single    1.530  0.020  1.530
 SBS  C02  C26   single    1.521  0.020  1.521
 SBS  C02  HC2   single    0.970  0.020  1.090
 SBS  C03  N04   single    1.445  0.020  1.445
 SBS  C03  HC31  single    0.970  0.020  1.090
 SBS  C03  HC32  single    0.970  0.020  1.090
 SBS  N04  C05   single    1.341  0.020  1.341
 SBS  N04  HN4   single    0.860  0.020  1.020
 SBS  C05  O06   double    1.222  0.020  1.222
 SBS  C05  C07   single    1.499  0.020  1.499
 SBS  C07  C08   aromatic  1.392  0.020  1.392
 SBS  C07  C12   aromatic  1.391  0.020  1.391
 SBS  C08  C09   aromatic  1.384  0.020  1.384
 SBS  C08  HC8   single    0.930  0.020  1.080
 SBS  C09  C10   aromatic  1.388  0.020  1.388
 SBS  C09  HC9   single    0.930  0.020  1.080
 SBS  C10  C11   aromatic  1.386  0.020  1.386
 SBS  C10  S13   single    1.773  0.020  1.773
 SBS  C11  C12   aromatic  1.387  0.020  1.387
 SBS  C11  H11   single    0.930  0.020  1.080
 SBS  C12  H12   single    0.930  0.020  1.080
 SBS  S13  O14   double    1.456  0.020  1.456
 SBS  S13  O15   double    1.455  0.020  1.455
 SBS  S13  NP6   single    1.651  0.020  1.651
 SBS  NP6  HN61  single    0.890  0.020  1.040
 SBS  NP6  HN62  single    0.890  0.020  1.040
 SBS  NP7  C18   aromatic  1.369  0.020  1.369
 SBS  NP7  C20   aromatic  1.369  0.020  1.369
 SBS  C18  C19   aromatic  1.364  0.020  1.364
 SBS  C18  H18   single    0.930  0.020  1.080
 SBS  C19  C25   aromatic  1.428  0.020  1.428
 SBS  C19  H19   single    0.930  0.020  1.080
 SBS  C20  C21   aromatic  1.395  0.020  1.395
 SBS  C20  C25   aromatic  1.414  0.020  1.414
 SBS  C21  C22   aromatic  1.381  0.020  1.381
 SBS  C21  H21   single    0.930  0.020  1.080
 SBS  C22  C23   aromatic  1.405  0.020  1.405
 SBS  C22  H22   single    0.930  0.020  1.080
 SBS  C23  C24   aromatic  1.381  0.020  1.381
 SBS  C23  H23   single    0.930  0.020  1.080
 SBS  C24  C25   aromatic  1.400  0.020  1.400
 SBS  C24  H24   single    0.930  0.020  1.080
 SBS  C26  H261  single    0.970  0.020  1.090
 SBS  C26  H262  single    0.970  0.020  1.090
 SBS  C26  H263  single    0.970  0.020  1.090

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
 SBS  HC12  C01  HC11  106.56  3.000
 SBS  HC12  C01  NP7   108.45  3.000
 SBS  HC11  C01  NP7   108.08  3.000
 SBS  HC12  C01  C02   110.20  3.000
 SBS  HC11  C01  C02   109.94  3.000
 SBS  NP7   C01  C02   113.37  3.000
 SBS  HC2   C02  C26   108.93  3.000
 SBS  HC2   C02  C03   107.67  3.000
 SBS  C26   C02  C03   111.92  3.000
 SBS  HC2   C02  C01   107.64  3.000
 SBS  C26   C02  C01   112.31  3.000
 SBS  C03   C02  C01   108.18  3.000
 SBS  HC32  C03  HC31  107.23  3.000
 SBS  HC32  C03  N04   108.80  3.000
 SBS  HC31  C03  N04   108.46  3.000
 SBS  HC32  C03  C02   109.84  3.000
 SBS  HC31  C03  C02   110.45  3.000
 SBS  N04   C03  C02   111.93  3.000
 SBS  HN4   N04  C05   118.32  3.000
 SBS  HN4   N04  C03   116.42  3.000
 SBS  C05   N04  C03   124.94  3.000
 SBS  C07   C05  O06   120.71  3.000
 SBS  C07   C05  N04   114.83  3.000
 SBS  O06   C05  N04   124.46  3.000
 SBS  C12   C07  C08   119.66  3.000
 SBS  C12   C07  C05   121.92  3.000
 SBS  C08   C07  C05   118.40  3.000
 SBS  HC8   C08  C09   119.45  3.000
 SBS  HC8   C08  C07   120.14  3.000
 SBS  C09   C08  C07   120.41  3.000
 SBS  HC9   C09  C10   121.09  3.000
 SBS  HC9   C09  C08   119.85  3.000
 SBS  C10   C09  C08   119.06  3.000
 SBS  S13   C10  C11   119.48  3.000
 SBS  S13   C10  C09   119.12  3.000
 SBS  C11   C10  C09   121.41  3.000
 SBS  H11   C11  C12   119.73  3.000
 SBS  H11   C11  C10   121.28  3.000
 SBS  C12   C11  C10   118.99  3.000
 SBS  H12   C12  C11   118.66  3.000
 SBS  H12   C12  C07   120.89  3.000
 SBS  C11   C12  C07   120.43  3.000
 SBS  NP6   S13  O15   106.00  3.000
 SBS  NP6   S13  O14   112.92  3.000
 SBS  O15   S13  O14   118.64  3.000
 SBS  NP6   S13  C10   100.82  3.000
 SBS  O15   S13  C10   109.40  3.000
 SBS  O14   S13  C10   107.58  3.000
 SBS  HN62  NP6  HN61  110.15  3.000
 SBS  HN62  NP6  S13   112.82  3.000
 SBS  HN61  NP6  S13   111.52  3.000
 SBS  C20   NP7  C18   108.60  3.000
 SBS  C20   NP7  C01   126.96  3.000
 SBS  C18   NP7  C01   124.35  3.000
 SBS  H18   C18  C19   129.53  3.000
 SBS  H18   C18  NP7   120.08  3.000
 SBS  C19   C18  NP7   110.38  3.000
 SBS  H19   C19  C25   127.34  3.000
 SBS  H19   C19  C18   126.13  3.000
 SBS  C25   C19  C18   106.53  3.000
 SBS  C25   C20  C21   121.82  3.000
 SBS  C25   C20  NP7   107.77  3.000
 SBS  C21   C20  NP7   130.41  3.000
 SBS  H21   C21  C22   120.52  3.000
 SBS  H21   C21  C20   121.87  3.000
 SBS  C22   C21  C20   117.61  3.000
 SBS  H22   C22  C23   119.33  3.000
 SBS  H22   C22  C21   119.27  3.000
 SBS  C23   C22  C21   121.39  3.000
 SBS  H23   C23  C24   119.84  3.000
 SBS  H23   C23  C22   119.23  3.000
 SBS  C24   C23  C22   120.92  3.000
 SBS  H24   C24  C25   120.36  3.000
 SBS  H24   C24  C23   120.64  3.000
 SBS  C25   C24  C23   119.00  3.000
 SBS  C24   C25  C20   119.25  3.000
 SBS  C24   C25  C19   134.04  3.000
 SBS  C20   C25  C19   106.72  3.000
 SBS  H263  C26  H262  107.14  3.000
 SBS  H263  C26  H261  107.82  3.000
 SBS  H262  C26  H261  107.95  3.000
 SBS  H263  C26  C02   111.59  3.000
 SBS  H262  C26  C02   111.13  3.000
 SBS  H261  C26  C02   111.03  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
 SBS  CONST_01  C10   C09  C08  C07     0.00   0.0  0
 SBS  CONST_02  C10   C11  C12  C07     0.00   0.0  0
 SBS  CONST_03  C11   C12  C07  C08     0.00   0.0  0
 SBS  CONST_04  C11   C10  C09  C08     0.00   0.0  0
 SBS  CONST_05  C12   C07  C08  C09     0.00   0.0  0
 SBS  CONST_06  C12   C11  C10  C09     0.00   0.0  0
 SBS  CONST_07  C25   C19  C18  NP7     0.00   0.0  0
 SBS  CONST_08  C22   C21  C20  NP7   180.00   0.0  0
 SBS  CONST_09  C19   C25  C20  NP7     0.00   0.0  0
 SBS  CONST_10  C24   C25  C20  NP7   180.00   0.0  0
 SBS  CONST_11  C21   C20  NP7  C18   180.00   0.0  0
 SBS  CONST_12  C25   C20  NP7  C18     0.00   0.0  0
 SBS  CONST_13  C20   C25  C19  C18     0.00   0.0  0
 SBS  CONST_14  C24   C25  C19  C18   180.00   0.0  0
 SBS  CONST_15  C20   NP7  C18  C19     0.00   0.0  0
 SBS  CONST_16  C21   C20  C25  C19   180.00   0.0  0
 SBS  CONST_17  C23   C24  C25  C19   180.00   0.0  0
 SBS  CONST_18  C23   C22  C21  C20     0.00   0.0  0
 SBS  CONST_19  C23   C24  C25  C20     0.00   0.0  0
 SBS  CONST_20  C24   C25  C20  C21     0.00   0.0  0
 SBS  CONST_21  C24   C23  C22  C21     0.00   0.0  0
 SBS  CONST_22  C25   C20  C21  C22     0.00   0.0  0
 SBS  CONST_23  C25   C24  C23  C22     0.00   0.0  0
 SBS  CONST_24  C19   C18  NP7  C01   180.00   0.0  0
 SBS  CONST_25  C21   C20  NP7  C01     0.00   0.0  0
 SBS  CONST_26  C25   C20  NP7  C01   180.00   0.0  0
 SBS  CONST_27  C09   C08  C07  C05   180.00   0.0  0
 SBS  CONST_28  C11   C12  C07  C05   180.00   0.0  0
 SBS  CONST_29  S13   C10  C09  C08   180.00   0.0  0
 SBS  CONST_30  S13   C10  C11  C12   180.00   0.0  0
 SBS  CONST_31  HC9   C09  C08  C07   180.00   0.0  0
 SBS  CONST_32  H11   C11  C12  C07   180.00   0.0  0
 SBS  CONST_33  H12   C12  C07  C08   180.00   0.0  0
 SBS  CONST_34  HC8   C08  C09  C10   180.00   0.0  0
 SBS  CONST_35  H19   C19  C18  NP7   180.00   0.0  0
 SBS  CONST_36  H21   C21  C20  NP7     0.00   0.0  0
 SBS  CONST_37  H24   C24  C25  C19     0.00   0.0  0
 SBS  CONST_38  H18   C18  NP7  C20   180.00   0.0  0
 SBS  CONST_39  H22   C22  C21  C20   180.00   0.0  0
 SBS  CONST_40  H23   C23  C22  C21   180.00   0.0  0
 SBS  CONST_41  C07   C05  N04  C03   180.00   0.0  0
 SBS  CONST_42  HN4   N04  C05  C07     0.00   0.0  0
 SBS  CONST_43  O06   C05  N04  C03     0.00   0.0  0
 SBS  Var_01    C18   NP7  C01  C02    76.91  30.0  2
 SBS  Var_02    C08   C07  C05  N04  -144.16  30.0  2
 SBS  Var_03    O14   S13  C10  C09  -153.91  30.0  2
 SBS  Var_04    HN61  NP6  S13  C10  -159.76  30.0  3
 SBS  Var_05    C05   N04  C03  C02   123.70  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 SBS  chir_01  C02  C01  C03  C26  positiv

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
 SBS  plan-1  C05  0.020
 SBS  plan-1  C07  0.020
 SBS  plan-1  C08  0.020
 SBS  plan-1  C09  0.020
 SBS  plan-1  C10  0.020
 SBS  plan-1  C11  0.020
 SBS  plan-1  C12  0.020
 SBS  plan-1  S13  0.020
 SBS  plan-1  HC8  0.020
 SBS  plan-1  HC9  0.020
 SBS  plan-1  H11  0.020
 SBS  plan-1  H12  0.020
 SBS  plan-2  C01  0.020
 SBS  plan-2  NP7  0.020
 SBS  plan-2  C18  0.020
 SBS  plan-2  C19  0.020
 SBS  plan-2  C20  0.020
 SBS  plan-2  C21  0.020
 SBS  plan-2  C22  0.020
 SBS  plan-2  C23  0.020
 SBS  plan-2  C24  0.020
 SBS  plan-2  C25  0.020
 SBS  plan-2  H18  0.020
 SBS  plan-2  H19  0.020
 SBS  plan-2  H21  0.020
 SBS  plan-2  H22  0.020
 SBS  plan-2  H23  0.020
 SBS  plan-2  H24  0.020
 SBS  plan-3  C03  0.020
 SBS  plan-3  N04  0.020
 SBS  plan-3  C05  0.020
 SBS  plan-3  O06  0.020
 SBS  plan-3  C07  0.020
 SBS  plan-3  HN4  0.020

