# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 14:57:33 2020
#   Inital geometry file: a 121 line input string
#   Ligand name: N-[(2R)-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
 SBR  SBR  N-[(2R)-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_SBR
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
 SBR  C01   C  CH2   0  -0.306   1.6024  -0.0484  -3.7818
 SBR  C02   C  CH1   0  -0.273   0.9778   0.0790  -2.3898
 SBR  C03   C  CH2   0  -0.269   1.9281  -0.5777  -1.3856
 SBR  N04   N  NH1   0  -0.642   1.3830  -0.6003  -0.0484
 SBR  C05   C  C     0   0.525   1.9149   0.0512   0.9966
 SBR  O06   O  O     0  -0.478   2.9650   0.6753   0.9536
 SBR  C07   C  CR6   0  -0.021   1.1332  -0.0307   2.2731
 SBR  C08   C  CR16  0  -0.257   1.8332  -0.0134   3.4750
 SBR  C09   C  CR16  0  -0.222   1.1576  -0.0646   4.6832
 SBR  C10   C  CR6   0  -0.204  -0.2294  -0.0984   4.6781
 SBR  C11   C  CR16  0  -0.206  -0.9466  -0.0956   3.4908
 SBR  C12   C  CR16  0  -0.278  -0.2593  -0.0692   2.2891
 SBR  S13   S  S     0   1.365  -1.1145  -0.1498   6.2140
 SBR  O14   O  OS    0  -0.662  -2.3519  -0.8922   6.0275
 SBR  O15   O  OS    0  -0.647  -0.1828  -0.5909   7.2419
 SBR  NP6   N  NC2   0  -0.887  -1.5525   1.4320   6.3813
 SBR  N17   N  NR5   0  -0.521   0.7653   0.4670  -4.8392
 SBR  C18   C  CR15  0  -0.026   0.8983   1.6907  -5.4385
 SBR  C19   C  CR15  0  -0.428  -0.1017   1.8872  -6.3450
 SBR  C20   C  CR56  0   0.365  -0.3438  -0.1505  -5.3509
 SBR  C21   C  CR16  0  -0.307  -0.8879  -1.4031  -5.0657
 SBR  C22   C  CR16  0  -0.283  -2.0235  -1.7791  -5.7576
 SBR  C23   C  CR16  0  -0.272  -2.6109  -0.9321  -6.7120
 SBR  C24   C  CR16  0  -0.350  -2.0688   0.3064  -6.9939
 SBR  C25   C  CR56  0   0.056  -0.9179   0.7152  -6.3099
 SBR  C26   C  CH3   0  -0.664   0.6754   1.5261  -2.0325
 SBR  HC11  H  HCH2  0   0.266   2.5489   0.4946  -3.8152
 SBR  HC12  H  HCH2  0   0.264   1.8326  -1.0947  -3.9972
 SBR  HC2   H  HCH1  0   0.244   0.0414  -0.4905  -2.3826
 SBR  HC31  H  HCH2  0   0.258   2.1447  -1.6030  -1.6970
 SBR  HC32  H  HCH2  0   0.251   2.8770  -0.0430  -1.3563
 SBR  HN4   H  HNH1  0   0.409   0.5685  -1.1742   0.1004
 SBR  HC8   H  HCR6  0   0.276   2.9138   0.0253   3.4735
 SBR  HC9   H  HCR6  0   0.289   1.7155  -0.0756   5.6092
 SBR  H11   H  HCR6  0   0.292  -2.0279  -0.1118   3.4889
 SBR  H12   H  HCR6  0   0.274  -0.8296  -0.0548   1.3693
 SBR  HN61  H  HNC2  0   0.422  -2.3546   1.5353   6.9960
 SBR  HN62  H  HNC2  0   0.418  -0.7880   2.0212   6.6951
 SBR  H18   H  HCR5  0   0.283   1.7178   2.3385  -5.1683
 SBR  H19   H  HCR5  0   0.246  -0.2350   2.7589  -6.9657
 SBR  H21   H  HCR6  0   0.258  -0.4442  -2.0652  -4.3327
 SBR  H22   H  HCR6  0   0.249  -2.4683  -2.7457  -5.5593
 SBR  H23   H  HCR6  0   0.246  -3.5021  -1.2593  -7.2320
 SBR  H24   H  HCR6  0   0.245  -2.5272   0.9517  -7.7332
 SBR  H261  H  HCH3  0   0.222   1.5780   2.1402  -2.0751
 SBR  H262  H  HCH3  0   0.243  -0.0588   1.9593  -2.7121
 SBR  H263  H  HCH3  0   0.239   0.2641   1.6053  -1.0261

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
 SBR  C01  C02   single    1.531  0.020  1.531
 SBR  C01  N17   single    1.444  0.020  1.444
 SBR  C01  HC11  single    0.970  0.020  1.090
 SBR  C01  HC12  single    0.970  0.020  1.090
 SBR  C02  C03   single    1.531  0.020  1.531
 SBR  C02  C26   single    1.521  0.020  1.521
 SBR  C02  HC2   single    0.970  0.020  1.090
 SBR  C03  N04   single    1.444  0.020  1.444
 SBR  C03  HC31  single    0.970  0.020  1.090
 SBR  C03  HC32  single    0.970  0.020  1.090
 SBR  N04  C05   single    1.341  0.020  1.341
 SBR  N04  HN4   single    0.860  0.020  1.020
 SBR  C05  O06   double    1.222  0.020  1.222
 SBR  C05  C07   single    1.499  0.020  1.499
 SBR  C07  C08   aromatic  1.391  0.020  1.391
 SBR  C07  C12   aromatic  1.393  0.020  1.393
 SBR  C08  C09   aromatic  1.385  0.020  1.385
 SBR  C08  HC8   single    0.930  0.020  1.080
 SBR  C09  C10   aromatic  1.387  0.020  1.387
 SBR  C09  HC9   single    0.930  0.020  1.080
 SBR  C10  C11   aromatic  1.387  0.020  1.387
 SBR  C10  S13   single    1.773  0.020  1.773
 SBR  C11  C12   aromatic  1.385  0.020  1.385
 SBR  C11  H11   single    0.930  0.020  1.080
 SBR  C12  H12   single    0.930  0.020  1.080
 SBR  S13  O14   double    1.455  0.020  1.455
 SBR  S13  O15   double    1.456  0.020  1.456
 SBR  S13  NP6   single    1.650  0.020  1.650
 SBR  NP6  HN61  single    0.890  0.020  1.040
 SBR  NP6  HN62  single    0.890  0.020  1.040
 SBR  N17  C18   aromatic  1.369  0.020  1.369
 SBR  N17  C20   aromatic  1.369  0.020  1.369
 SBR  C18  C19   aromatic  1.364  0.020  1.364
 SBR  C18  H18   single    0.930  0.020  1.080
 SBR  C19  C25   aromatic  1.429  0.020  1.429
 SBR  C19  H19   single    0.930  0.020  1.080
 SBR  C20  C21   aromatic  1.395  0.020  1.395
 SBR  C20  C25   aromatic  1.414  0.020  1.414
 SBR  C21  C22   aromatic  1.382  0.020  1.382
 SBR  C21  H21   single    0.930  0.020  1.080
 SBR  C22  C23   aromatic  1.405  0.020  1.405
 SBR  C22  H22   single    0.930  0.020  1.080
 SBR  C23  C24   aromatic  1.381  0.020  1.381
 SBR  C23  H23   single    0.930  0.020  1.080
 SBR  C24  C25   aromatic  1.400  0.020  1.400
 SBR  C24  H24   single    0.930  0.020  1.080
 SBR  C26  H261  single    0.970  0.020  1.090
 SBR  C26  H262  single    0.970  0.020  1.090
 SBR  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
 SBR  HC12  C01  HC11  106.72  3.000
 SBR  HC12  C01  N17   108.63  3.000
 SBR  HC11  C01  N17   107.62  3.000
 SBR  HC12  C01  C02   110.17  3.000
 SBR  HC11  C01  C02   109.89  3.000
 SBR  N17   C01  C02   113.55  3.000
 SBR  HC2   C02  C26   108.84  3.000
 SBR  HC2   C02  C03   107.65  3.000
 SBR  C26   C02  C03   112.18  3.000
 SBR  HC2   C02  C01   108.14  3.000
 SBR  C26   C02  C01   111.95  3.000
 SBR  C03   C02  C01   107.91  3.000
 SBR  HC32  C03  HC31  107.17  3.000
 SBR  HC32  C03  N04   108.15  3.000
 SBR  HC31  C03  N04   108.90  3.000
 SBR  HC32  C03  C02   110.36  3.000
 SBR  HC31  C03  C02   109.78  3.000
 SBR  N04   C03  C02   112.33  3.000
 SBR  HN4   N04  C05   118.83  3.000
 SBR  HN4   N04  C03   116.80  3.000
 SBR  C05   N04  C03   124.34  3.000
 SBR  C07   C05  O06   120.39  3.000
 SBR  C07   C05  N04   115.47  3.000
 SBR  O06   C05  N04   124.14  3.000
 SBR  C12   C07  C08   119.57  3.000
 SBR  C12   C07  C05   122.17  3.000
 SBR  C08   C07  C05   118.21  3.000
 SBR  HC8   C08  C09   119.33  3.000
 SBR  HC8   C08  C07   120.14  3.000
 SBR  C09   C08  C07   120.52  3.000
 SBR  HC9   C09  C10   121.25  3.000
 SBR  HC9   C09  C08   119.72  3.000
 SBR  C10   C09  C08   119.03  3.000
 SBR  S13   C10  C11   118.90  3.000
 SBR  S13   C10  C09   119.77  3.000
 SBR  C11   C10  C09   121.33  3.000
 SBR  H11   C11  C12   119.68  3.000
 SBR  H11   C11  C10   121.23  3.000
 SBR  C12   C11  C10   119.09  3.000
 SBR  H12   C12  C11   118.44  3.000
 SBR  H12   C12  C07   121.10  3.000
 SBR  C11   C12  C07   120.44  3.000
 SBR  NP6   S13  O15   112.88  3.000
 SBR  NP6   S13  O14   106.05  3.000
 SBR  O15   S13  O14   118.70  3.000
 SBR  NP6   S13  C10   101.10  3.000
 SBR  O15   S13  C10   107.51  3.000
 SBR  O14   S13  C10   109.16  3.000
 SBR  HN62  NP6  HN61  110.41  3.000
 SBR  HN62  NP6  S13   112.83  3.000
 SBR  HN61  NP6  S13   111.62  3.000
 SBR  C20   N17  C18   108.56  3.000
 SBR  C20   N17  C01   125.64  3.000
 SBR  C18   N17  C01   125.68  3.000
 SBR  H18   C18  C19   129.55  3.000
 SBR  H18   C18  N17   120.05  3.000
 SBR  C19   C18  N17   110.40  3.000
 SBR  H19   C19  C25   127.34  3.000
 SBR  H19   C19  C18   126.13  3.000
 SBR  C25   C19  C18   106.52  3.000
 SBR  C25   C20  C21   122.01  3.000
 SBR  C25   C20  N17   107.84  3.000
 SBR  C21   C20  N17   130.14  3.000
 SBR  H21   C21  C22   120.62  3.000
 SBR  H21   C21  C20   121.84  3.000
 SBR  C22   C21  C20   117.54  3.000
 SBR  H22   C22  C23   119.41  3.000
 SBR  H22   C22  C21   119.27  3.000
 SBR  C23   C22  C21   121.31  3.000
 SBR  H23   C23  C24   119.74  3.000
 SBR  H23   C23  C22   119.24  3.000
 SBR  C24   C23  C22   121.02  3.000
 SBR  H24   C24  C25   120.50  3.000
 SBR  H24   C24  C23   120.50  3.000
 SBR  C25   C24  C23   119.01  3.000
 SBR  C24   C25  C20   119.11  3.000
 SBR  C24   C25  C19   134.21  3.000
 SBR  C20   C25  C19   106.68  3.000
 SBR  H263  C26  H262  107.01  3.000
 SBR  H263  C26  H261  107.87  3.000
 SBR  H262  C26  H261  107.99  3.000
 SBR  H263  C26  C02   111.16  3.000
 SBR  H262  C26  C02   111.44  3.000
 SBR  H261  C26  C02   111.19  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
 SBR  CONST_01  C10   C09  C08  C07     0.00   0.0  0
 SBR  CONST_02  C10   C11  C12  C07     0.00   0.0  0
 SBR  CONST_03  C11   C12  C07  C08     0.00   0.0  0
 SBR  CONST_04  C11   C10  C09  C08     0.00   0.0  0
 SBR  CONST_05  C12   C07  C08  C09     0.00   0.0  0
 SBR  CONST_06  C12   C11  C10  C09     0.00   0.0  0
 SBR  CONST_07  C25   C19  C18  N17     0.00   0.0  0
 SBR  CONST_08  C22   C21  C20  N17   180.00   0.0  0
 SBR  CONST_09  C19   C25  C20  N17     0.00   0.0  0
 SBR  CONST_10  C24   C25  C20  N17   180.00   0.0  0
 SBR  CONST_11  C21   C20  N17  C18   180.00   0.0  0
 SBR  CONST_12  C25   C20  N17  C18     0.00   0.0  0
 SBR  CONST_13  C20   C25  C19  C18     0.00   0.0  0
 SBR  CONST_14  C24   C25  C19  C18   180.00   0.0  0
 SBR  CONST_15  C20   N17  C18  C19     0.00   0.0  0
 SBR  CONST_16  C21   C20  C25  C19   180.00   0.0  0
 SBR  CONST_17  C23   C24  C25  C19   180.00   0.0  0
 SBR  CONST_18  C23   C22  C21  C20     0.00   0.0  0
 SBR  CONST_19  C23   C24  C25  C20     0.00   0.0  0
 SBR  CONST_20  C24   C25  C20  C21     0.00   0.0  0
 SBR  CONST_21  C24   C23  C22  C21     0.00   0.0  0
 SBR  CONST_22  C25   C20  C21  C22     0.00   0.0  0
 SBR  CONST_23  C25   C24  C23  C22     0.00   0.0  0
 SBR  CONST_24  C19   C18  N17  C01   180.00   0.0  0
 SBR  CONST_25  C21   C20  N17  C01     0.00   0.0  0
 SBR  CONST_26  C25   C20  N17  C01   180.00   0.0  0
 SBR  CONST_27  C09   C08  C07  C05   180.00   0.0  0
 SBR  CONST_28  C11   C12  C07  C05   180.00   0.0  0
 SBR  CONST_29  S13   C10  C09  C08   180.00   0.0  0
 SBR  CONST_30  S13   C10  C11  C12   180.00   0.0  0
 SBR  CONST_31  HC9   C09  C08  C07   180.00   0.0  0
 SBR  CONST_32  H11   C11  C12  C07   180.00   0.0  0
 SBR  CONST_33  H12   C12  C07  C08   180.00   0.0  0
 SBR  CONST_34  HC8   C08  C09  C10   180.00   0.0  0
 SBR  CONST_35  H19   C19  C18  N17   180.00   0.0  0
 SBR  CONST_36  H21   C21  C20  N17     0.00   0.0  0
 SBR  CONST_37  H24   C24  C25  C19     0.00   0.0  0
 SBR  CONST_38  H18   C18  N17  C20   180.00   0.0  0
 SBR  CONST_39  H22   C22  C21  C20   180.00   0.0  0
 SBR  CONST_40  H23   C23  C22  C21   180.00   0.0  0
 SBR  CONST_41  C07   C05  N04  C03   180.00   0.0  0
 SBR  CONST_42  HN4   N04  C05  C07     0.00   0.0  0
 SBR  CONST_43  O06   C05  N04  C03     0.00   0.0  0
 SBR  Var_01    C18   N17  C01  C02   100.07  30.0  2
 SBR  Var_02    C08   C07  C05  N04   148.10  30.0  2
 SBR  Var_03    O14   S13  C10  C09  -148.63  30.0  2
 SBR  Var_04    HN61  NP6  S13  C10   157.74  30.0  3
 SBR  Var_05    C05   N04  C03  C02  -115.99  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
 SBR  chir_01  C02  C01  C03  C26  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
 SBR  plan-1  C05  0.020
 SBR  plan-1  C07  0.020
 SBR  plan-1  C08  0.020
 SBR  plan-1  C09  0.020
 SBR  plan-1  C10  0.020
 SBR  plan-1  C11  0.020
 SBR  plan-1  C12  0.020
 SBR  plan-1  S13  0.020
 SBR  plan-1  HC8  0.020
 SBR  plan-1  HC9  0.020
 SBR  plan-1  H11  0.020
 SBR  plan-1  H12  0.020
 SBR  plan-2  C01  0.020
 SBR  plan-2  N17  0.020
 SBR  plan-2  C18  0.020
 SBR  plan-2  C19  0.020
 SBR  plan-2  C20  0.020
 SBR  plan-2  C21  0.020
 SBR  plan-2  C22  0.020
 SBR  plan-2  C23  0.020
 SBR  plan-2  C24  0.020
 SBR  plan-2  C25  0.020
 SBR  plan-2  H18  0.020
 SBR  plan-2  H19  0.020
 SBR  plan-2  H21  0.020
 SBR  plan-2  H22  0.020
 SBR  plan-2  H23  0.020
 SBR  plan-2  H24  0.020
 SBR  plan-3  C03  0.020
 SBR  plan-3  N04  0.020
 SBR  plan-3  C05  0.020
 SBR  plan-3  O06  0.020
 SBR  plan-3  C07  0.020
 SBR  plan-3  HN4  0.020

