# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 15:09:33 2020
#   Inital geometry file: a 121 line input string
#   Ligand name: N-[(2S)-2-(1H-indol-5-yl)butyl]-4-sulfamoylbenzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H](CNC(=O)c1ccc(cc1)[S](N)(=O)=O)c2ccc3[nH]ccc3c2
#
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
 SBB  SBB  N-[(2S)-2-(1H-indol-5-yl)butyl]-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_SBB
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
 SBB  C01   C  CR16  0  -0.261  -1.3842  -0.9362   3.1424
 SBB  C02   C  CR16  0  -0.205  -1.1288  -0.6602   4.4721
 SBB  C03   C  CR6   0  -0.206  -0.0645   0.1725   4.7966
 SBB  C04   C  CR16  0  -0.221   0.7374   0.7317   3.8166
 SBB  C05   C  CR16  0  -0.279   0.4617   0.4590   2.4841
 SBB  C06   C  CR6   0  -0.017  -0.6022  -0.3663   2.1388
 SBB  C07   C  C     0   0.529  -0.9167  -0.7144   0.7145
 SBB  O08   O  O     0  -0.480  -1.3906  -1.8066   0.4363
 SBB  N09   N  NH1   0  -0.642  -0.6542   0.2429  -0.1870
 SBB  C10   C  CH2   0  -0.268  -0.8311   0.0877  -1.6136
 SBB  C11   C  CH1   0  -0.332   0.4923  -0.0632  -2.3771
 SBB  C12   C  CH2   0  -0.411   1.2998  -1.2760  -1.9081
 SBB  C13   C  CH3   0  -0.657   2.6265  -1.4251  -2.6373
 SBB  S14   S  S     0   1.364   0.2523   0.5311   6.5039
 SBB  N15   N  NC2   0  -0.887   0.8340  -0.9210   7.0275
 SBB  O16   O  OS    0  -0.648   1.2463   1.5938   6.5538
 SBB  O17   O  OS    0  -0.663  -1.0120   0.7289   7.1965
 SBB  C18   C  CR15  0  -0.426   0.6247   1.8226  -7.1274
 SBB  C19   C  CR15  0  -0.029   0.1100   1.2384  -8.2495
 SBB  C20   C  CR56  0   0.082   0.3500   0.9350  -6.0409
 SBB  N21   N  NR15  0  -0.678  -0.4669   0.0442  -7.9255
 SBB  C22   C  CR56  0   0.329  -0.3375  -0.1714  -6.5838
 SBB  C23   C  CR16  0  -0.432   0.6186   0.9598  -4.6662
 SBB  C24   C  CR16  0  -0.290  -0.7580  -1.2356  -5.7875
 SBB  C25   C  CR6   0   0.161   0.2113  -0.0879  -3.8617
 SBB  C26   C  CR16  0  -0.329  -0.4783  -1.1760  -4.4374
 SBB  HC1   H  HCR6  0   0.276  -2.2063  -1.5893   2.8832
 SBB  HC2   H  HCR6  0   0.290  -1.7518  -1.0972   5.2411
 SBB  HC4   H  HCR6  0   0.290   1.5730   1.3680   4.0717
 SBB  HC5   H  HCR6  0   0.274   1.1079   0.8841   1.7270
 SBB  HN9   H  HNH1  0   0.409  -0.3457   1.1456   0.1358
 SBB  H101  H  HCH2  0   0.259  -1.3616   0.9642  -1.9890
 SBB  H102  H  HCH2  0   0.245  -1.4720  -0.7761  -1.7859
 SBB  H11   H  HCH1  0   0.237   1.0918   0.8321  -2.1735
 SBB  H121  H  HCH2  0   0.215   0.7041  -2.1865  -2.0234
 SBB  H122  H  HCH2  0   0.226   1.4934  -1.1756  -0.8372
 SBB  H131  H  HCH3  0   0.228   3.2079  -2.2510  -2.2260
 SBB  H132  H  HCH3  0   0.224   2.4835  -1.6176  -3.7010
 SBB  H133  H  HCH3  0   0.216   3.2296  -0.5192  -2.5462
 SBB  H151  H  HNC2  0   0.418   1.7949  -1.0864   6.7463
 SBB  H152  H  HNC2  0   0.422   0.7367  -1.0216   8.0334
 SBB  H19   H  HCR5  0   0.280   0.1110   1.5854  -9.2703
 SBB  H21   H  HNR5  0   0.408  -0.9084  -0.5790  -8.5804
 SBB  H23   H  HCR6  0   0.237   1.1456   1.8014  -4.2300
 SBB  H24   H  HCR6  0   0.256  -1.2833  -2.0829  -6.2100
 SBB  H26   H  HCR6  0   0.241  -0.7994  -1.9998  -3.8103
 SBB  H18   H  HCR5  0   0.245   1.1386   2.7698  -7.0839

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
 SBB  C01  C02   aromatic  1.382  0.020  1.382
 SBB  C01  C06   aromatic  1.394  0.020  1.394
 SBB  C01  HC1   single    0.930  0.020  1.080
 SBB  C02  C03   aromatic  1.390  0.020  1.390
 SBB  C02  HC2   single    0.930  0.020  1.080
 SBB  C03  C04   aromatic  1.384  0.020  1.384
 SBB  C03  S14   single    1.773  0.020  1.773
 SBB  C04  C05   aromatic  1.388  0.020  1.388
 SBB  C04  HC4   single    0.930  0.020  1.080
 SBB  C05  C06   aromatic  1.390  0.020  1.390
 SBB  C05  HC5   single    0.930  0.020  1.080
 SBB  C06  C07   single    1.500  0.020  1.500
 SBB  C07  O08   double    1.223  0.020  1.223
 SBB  C07  N09   single    1.341  0.020  1.341
 SBB  N09  C10   single    1.446  0.020  1.446
 SBB  N09  HN9   single    0.860  0.020  1.020
 SBB  C10  C11   single    1.535  0.020  1.535
 SBB  C10  H101  single    0.970  0.020  1.090
 SBB  C10  H102  single    0.970  0.020  1.090
 SBB  C11  C12   single    1.531  0.020  1.531
 SBB  C11  C25   single    1.511  0.020  1.511
 SBB  C11  H11   single    0.970  0.020  1.090
 SBB  C12  C13   single    1.521  0.020  1.521
 SBB  C12  H121  single    0.970  0.020  1.090
 SBB  C12  H122  single    0.970  0.020  1.090
 SBB  C13  H131  single    0.970  0.020  1.090
 SBB  C13  H132  single    0.970  0.020  1.090
 SBB  C13  H133  single    0.970  0.020  1.090
 SBB  S14  N15   single    1.650  0.020  1.650
 SBB  S14  O16   double    1.456  0.020  1.456
 SBB  S14  O17   double    1.455  0.020  1.455
 SBB  N15  H151  single    0.890  0.020  1.040
 SBB  N15  H152  single    0.890  0.020  1.040
 SBB  C18  C19   aromatic  1.366  0.020  1.366
 SBB  C18  C20   aromatic  1.430  0.020  1.430
 SBB  C18  H18   single    0.930  0.020  1.080
 SBB  C19  N21   aromatic  1.365  0.020  1.365
 SBB  C19  H19   single    0.930  0.020  1.080
 SBB  C20  C22   aromatic  1.411  0.020  1.411
 SBB  C20  C23   aromatic  1.401  0.020  1.401
 SBB  N21  C22   aromatic  1.365  0.020  1.365
 SBB  N21  H21   single    0.860  0.020  1.020
 SBB  C22  C24   aromatic  1.394  0.020  1.394
 SBB  C23  C25   aromatic  1.382  0.020  1.382
 SBB  C23  H23   single    0.930  0.020  1.080
 SBB  C24  C26   aromatic  1.380  0.020  1.380
 SBB  C24  H24   single    0.930  0.020  1.080
 SBB  C25  C26   aromatic  1.411  0.020  1.411
 SBB  C26  H26   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
 SBB  HC1   C01  C06   120.05  3.000
 SBB  HC1   C01  C02   119.46  3.000
 SBB  C06   C01  C02   120.49  3.000
 SBB  HC2   C02  C03   121.13  3.000
 SBB  HC2   C02  C01   119.79  3.000
 SBB  C03   C02  C01   119.08  3.000
 SBB  S14   C03  C04   119.77  3.000
 SBB  S14   C03  C02   118.87  3.000
 SBB  C04   C03  C02   121.36  3.000
 SBB  HC4   C04  C05   119.73  3.000
 SBB  HC4   C04  C03   121.24  3.000
 SBB  C05   C04  C03   119.03  3.000
 SBB  HC5   C05  C06   121.09  3.000
 SBB  HC5   C05  C04   118.42  3.000
 SBB  C06   C05  C04   120.48  3.000
 SBB  C07   C06  C05   122.30  3.000
 SBB  C07   C06  C01   118.11  3.000
 SBB  C05   C06  C01   119.55  3.000
 SBB  N09   C07  O08   124.10  3.000
 SBB  N09   C07  C06   115.58  3.000
 SBB  O08   C07  C06   120.32  3.000
 SBB  HN9   N09  C10   116.75  3.000
 SBB  HN9   N09  C07   118.97  3.000
 SBB  C10   N09  C07   124.24  3.000
 SBB  H102  C10  H101  107.25  3.000
 SBB  H102  C10  C11   110.52  3.000
 SBB  H101  C10  C11   109.08  3.000
 SBB  H102  C10  N09   108.25  3.000
 SBB  H101  C10  N09   108.22  3.000
 SBB  C11   C10  N09   113.31  3.000
 SBB  H11   C11  C25   107.30  3.000
 SBB  H11   C11  C12   107.55  3.000
 SBB  C25   C11  C12   112.72  3.000
 SBB  H11   C11  C10   107.38  3.000
 SBB  C25   C11  C10   109.27  3.000
 SBB  C12   C11  C10   112.35  3.000
 SBB  H122  C12  H121  106.03  3.000
 SBB  H122  C12  C13   108.92  3.000
 SBB  H121  C12  C13   110.04  3.000
 SBB  H122  C12  C11   108.72  3.000
 SBB  H121  C12  C11   109.87  3.000
 SBB  C13   C12  C11   113.01  3.000
 SBB  H133  C13  H132  107.47  3.000
 SBB  H133  C13  H131  107.60  3.000
 SBB  H132  C13  H131  107.71  3.000
 SBB  H133  C13  C12   111.12  3.000
 SBB  H132  C13  C12   111.75  3.000
 SBB  H131  C13  C12   111.00  3.000
 SBB  O17   S14  O16   118.53  3.000
 SBB  O17   S14  N15   105.96  3.000
 SBB  O16   S14  N15   113.01  3.000
 SBB  O17   S14  C03   109.30  3.000
 SBB  O16   S14  C03   107.62  3.000
 SBB  N15   S14  C03   100.99  3.000
 SBB  H152  N15  H151  110.42  3.000
 SBB  H152  N15  S14   111.58  3.000
 SBB  H151  N15  S14   112.92  3.000
 SBB  H18   C18  C20   127.32  3.000
 SBB  H18   C18  C19   126.04  3.000
 SBB  C20   C18  C19   106.64  3.000
 SBB  H19   C19  N21   120.44  3.000
 SBB  H19   C19  C18   129.78  3.000
 SBB  N21   C19  C18   109.78  3.000
 SBB  C23   C20  C22   119.00  3.000
 SBB  C23   C20  C18   134.26  3.000
 SBB  C22   C20  C18   106.74  3.000
 SBB  H21   N21  C22   125.70  3.000
 SBB  H21   N21  C19   124.94  3.000
 SBB  C22   N21  C19   109.35  3.000
 SBB  C24   C22  N21   130.80  3.000
 SBB  C24   C22  C20   121.71  3.000
 SBB  N21   C22  C20   107.49  3.000
 SBB  H23   C23  C25   119.81  3.000
 SBB  H23   C23  C20   120.11  3.000
 SBB  C25   C23  C20   120.08  3.000
 SBB  H24   C24  C26   120.92  3.000
 SBB  H24   C24  C22   121.39  3.000
 SBB  C26   C24  C22   117.69  3.000
 SBB  C26   C25  C23   119.41  3.000
 SBB  C26   C25  C11   120.28  3.000
 SBB  C23   C25  C11   120.31  3.000
 SBB  H26   C26  C25   119.66  3.000
 SBB  H26   C26  C24   118.23  3.000
 SBB  C25   C26  C24   122.11  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
 SBB  CONST_01  C04   C03  C02  C01     0.00   0.0  0
 SBB  CONST_02  C04   C05  C06  C01     0.00   0.0  0
 SBB  CONST_03  C05   C06  C01  C02     0.00   0.0  0
 SBB  CONST_04  C05   C04  C03  C02     0.00   0.0  0
 SBB  CONST_05  C06   C01  C02  C03     0.00   0.0  0
 SBB  CONST_06  C06   C05  C04  C03     0.00   0.0  0
 SBB  CONST_07  C22   N21  C19  C18     0.00   0.0  0
 SBB  CONST_08  N21   C22  C20  C18     0.00   0.0  0
 SBB  CONST_09  C24   C22  C20  C18   180.00   0.0  0
 SBB  CONST_10  C25   C23  C20  C18   180.00   0.0  0
 SBB  CONST_11  C22   C20  C18  C19     0.00   0.0  0
 SBB  CONST_12  C23   C20  C18  C19   180.00   0.0  0
 SBB  CONST_13  C20   C22  N21  C19     0.00   0.0  0
 SBB  CONST_14  C24   C22  N21  C19   180.00   0.0  0
 SBB  CONST_15  N21   C19  C18  C20     0.00   0.0  0
 SBB  CONST_16  C26   C24  C22  C20     0.00   0.0  0
 SBB  CONST_17  C26   C25  C23  C20     0.00   0.0  0
 SBB  CONST_18  C23   C20  C22  N21   180.00   0.0  0
 SBB  CONST_19  C26   C24  C22  N21   180.00   0.0  0
 SBB  CONST_20  C25   C23  C20  C22     0.00   0.0  0
 SBB  CONST_21  C25   C26  C24  C22     0.00   0.0  0
 SBB  CONST_22  C24   C22  C20  C23     0.00   0.0  0
 SBB  CONST_23  C24   C26  C25  C23     0.00   0.0  0
 SBB  CONST_24  S14   C03  C02  C01   180.00   0.0  0
 SBB  CONST_25  C07   C06  C01  C02   180.00   0.0  0
 SBB  CONST_26  C07   C06  C05  C04   180.00   0.0  0
 SBB  CONST_27  S14   C03  C04  C05   180.00   0.0  0
 SBB  CONST_28  C20   C23  C25  C11   180.00   0.0  0
 SBB  CONST_29  C24   C26  C25  C11   180.00   0.0  0
 SBB  CONST_30  HC5   C05  C06  C01   180.00   0.0  0
 SBB  CONST_31  HC4   C04  C03  C02   180.00   0.0  0
 SBB  CONST_32  HC1   C01  C02  C03   180.00   0.0  0
 SBB  CONST_33  HC2   C02  C03  C04   180.00   0.0  0
 SBB  CONST_34  H21   N21  C19  C18   180.00   0.0  0
 SBB  CONST_35  H23   C23  C20  C18     0.00   0.0  0
 SBB  CONST_36  H19   C19  C18  C20   180.00   0.0  0
 SBB  CONST_37  H24   C24  C22  C20   180.00   0.0  0
 SBB  CONST_38  H18   C18  C19  N21   180.00   0.0  0
 SBB  CONST_39  H26   C26  C24  C22   180.00   0.0  0
 SBB  CONST_40  C10   N09  C07  C06   180.00   0.0  0
 SBB  CONST_41  HN9   N09  C07  C06     0.00   0.0  0
 SBB  CONST_42  C10   N09  C07  O08     0.00   0.0  0
 SBB  Var_01    O08   C07  C06  C01   -30.41  30.0  2
 SBB  Var_02    N15   S14  C03  C02    71.32  30.0  2
 SBB  Var_03    H151  N15  S14  C03    76.91  30.0  3
 SBB  Var_04    C11   C10  N09  C07  -106.08  30.0  3
 SBB  Var_05    H131  C13  C12  C11   175.61  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
 SBB  chir_01  C11  C10  C12  C25  negativ

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
 SBB  plan-1  C01  0.020
 SBB  plan-1  C02  0.020
 SBB  plan-1  C03  0.020
 SBB  plan-1  C04  0.020
 SBB  plan-1  C05  0.020
 SBB  plan-1  C06  0.020
 SBB  plan-1  C07  0.020
 SBB  plan-1  S14  0.020
 SBB  plan-1  HC1  0.020
 SBB  plan-1  HC2  0.020
 SBB  plan-1  HC4  0.020
 SBB  plan-1  HC5  0.020
 SBB  plan-2  C11  0.020
 SBB  plan-2  C18  0.020
 SBB  plan-2  C19  0.020
 SBB  plan-2  C20  0.020
 SBB  plan-2  N21  0.020
 SBB  plan-2  C22  0.020
 SBB  plan-2  C23  0.020
 SBB  plan-2  C24  0.020
 SBB  plan-2  C25  0.020
 SBB  plan-2  C26  0.020
 SBB  plan-2  H19  0.020
 SBB  plan-2  H21  0.020
 SBB  plan-2  H23  0.020
 SBB  plan-2  H24  0.020
 SBB  plan-2  H26  0.020
 SBB  plan-2  H18  0.020
 SBB  plan-3  C06  0.020
 SBB  plan-3  C07  0.020
 SBB  plan-3  O08  0.020
 SBB  plan-3  N09  0.020
 SBB  plan-3  C10  0.020
 SBB  plan-3  HN9  0.020

