# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 02:31:23 2020
#   Inital geometry file: a 92 line input string
#   Ligand name: 4-[(cyclopentylcarbamoyl)amino]benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(NC(=O)NC2CCCC2)cc1
#
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
 S6I  S6I  4-[(cyclopentylcarbamoyl)amino]benzenesulfonamide  ligand  36  19  .  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_S6I
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
 S6I  C1    C  CR6   0  -0.237  -3.1010   0.1765   0.0126
 S6I  N1    N  NC2   0  -0.886  -5.2864  -0.1324   1.4727
 S6I  O1    O  OS    0  -0.672  -5.4176   1.2980  -0.5483
 S6I  S1    S  S     0   1.358  -4.8486   0.0287  -0.1149
 S6I  C2    C  CR16  0  -0.223  -2.2758  -0.8456  -0.4280
 S6I  O2    O  OS    0  -0.656  -5.1422  -1.1610  -0.9049
 S6I  C3    C  CR16  0  -0.311  -0.8981  -0.7180  -0.3610
 S6I  C4    C  CR6   0   0.401  -0.3285   0.4527   0.1510
 S6I  C5    C  CR16  0  -0.349  -1.1812   1.4761   0.5973
 S6I  C6    C  CR16  0  -0.204  -2.5492   1.3449   0.5295
 S6I  N7    N  NH1   0  -0.793   1.0267   0.6910   0.2620
 S6I  C8    C  C     0   0.747   2.0816  -0.0951  -0.1627
 S6I  O8    O  O     0  -0.513   1.9315  -1.1806  -0.7017
 S6I  N9    N  NH1   0  -0.692   3.2858   0.4728   0.0636
 S6I  C10   C  CH1   0  -0.060   4.5401  -0.1921  -0.1981
 S6I  C11   C  CH2   0  -0.455   5.6258   0.7811  -0.6886
 S6I  C12   C  CH2   0  -0.447   6.9647   0.1966  -0.1930
 S6I  C13   C  CH2   0  -0.456   6.6073  -1.1031   0.5484
 S6I  C14   C  CH2   0  -0.438   5.1729  -0.8812   1.0120
 S6I  H10   H  HCH1  0   0.254   4.3608  -0.9436  -0.9680
 S6I  H11   H  HCH2  0   0.242   5.5907   0.8967  -1.7721
 S6I  H11A  H  HCH2  0   0.232   5.4572   1.7738  -0.2638
 S6I  HN1   H  HNC2  0   0.416  -6.2802   0.0384   1.5982
 S6I  H2    H  HCR6  0   0.281  -2.6932  -1.7575  -0.8320
 S6I  H12   H  HCH2  0   0.234   7.6661   0.0205  -1.0086
 S6I  H12A  H  HCH2  0   0.230   7.4500   0.8953   0.4899
 S6I  H3    H  HCR6  0   0.291  -0.2826  -1.5287  -0.7107
 S6I  H13   H  HCH2  0   0.224   6.6436  -1.9529  -0.1385
 S6I  H13A  H  HCH2  0   0.235   7.2941  -1.3229   1.3663
 S6I  H14   H  HCH2  0   0.220   5.1494  -0.2064   1.8742
 S6I  H14A  H  HCH2  0   0.238   4.6523  -1.7986   1.2913
 S6I  H5    H  HCR6  0   0.283  -0.7588   2.3894   0.9980
 S6I  H6    H  HCR6  0   0.285  -3.1757   2.1551   0.8783
 S6I  HN7   H  HNH1  0   0.414   1.2630   1.5811   0.6735
 S6I  HN9   H  HNH1  0   0.395   3.3350   1.3290   0.5953
 S6I  HN1A  H  HNC2  0   0.413  -5.0397  -1.0409   1.8523

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
 S6I  C2    C1    aromatic  1.385  0.020  1.385
 S6I  C6    C1    aromatic  1.392  0.020  1.392
 S6I  C1    S1    single    1.758  0.020  1.758
 S6I  HN1   N1    single    0.890  0.020  1.040
 S6I  N1    S1    single    1.655  0.020  1.655
 S6I  N1    HN1A  single    0.890  0.020  1.040
 S6I  O1    S1    double    1.457  0.020  1.457
 S6I  S1    O2    double    1.458  0.020  1.458
 S6I  C3    C2    aromatic  1.385  0.020  1.385
 S6I  C2    H2    single    0.930  0.020  1.080
 S6I  H3    C3    single    0.930  0.020  1.080
 S6I  C4    C3    aromatic  1.399  0.020  1.399
 S6I  N7    C4    single    1.380  0.020  1.380
 S6I  C4    C5    aromatic  1.405  0.020  1.405
 S6I  H5    C5    single    0.930  0.020  1.080
 S6I  C5    C6    aromatic  1.376  0.020  1.376
 S6I  C6    H6    single    0.930  0.020  1.080
 S6I  C8    N7    single    1.382  0.020  1.382
 S6I  HN7   N7    single    0.860  0.020  1.020
 S6I  N9    C8    single    1.350  0.020  1.350
 S6I  C8    O8    double    1.221  0.020  1.221
 S6I  HN9   N9    single    0.860  0.020  1.020
 S6I  C10   N9    single    1.444  0.020  1.444
 S6I  C14   C10   single    1.530  0.020  1.530
 S6I  H10   C10   single    0.970  0.020  1.090
 S6I  C10   C11   single    1.538  0.020  1.538
 S6I  C11   H11A  single    0.970  0.020  1.090
 S6I  C11   C12   single    1.543  0.020  1.543
 S6I  C11   H11   single    0.970  0.020  1.090
 S6I  C13   C12   single    1.538  0.020  1.538
 S6I  C12   H12   single    0.970  0.020  1.090
 S6I  C12   H12A  single    0.970  0.020  1.090
 S6I  C14   C13   single    1.524  0.020  1.524
 S6I  H13   C13   single    0.970  0.020  1.090
 S6I  C13   H13A  single    0.970  0.020  1.090
 S6I  H14   C14   single    0.970  0.020  1.090
 S6I  H14A  C14   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
 S6I  C6    C1   C2   120.08  3.000
 S6I  C6    C1   S1   119.44  3.000
 S6I  C2    C1   S1   120.46  3.000
 S6I  HN1A  N1   HN1  109.99  3.000
 S6I  HN1A  N1   S1   112.44  3.000
 S6I  HN1   N1   S1   111.16  3.000
 S6I  O2    S1   O1   118.11  3.000
 S6I  O2    S1   N1   112.77  3.000
 S6I  O1    S1   N1   105.48  3.000
 S6I  O2    S1   C1   107.94  3.000
 S6I  O1    S1   C1   109.66  3.000
 S6I  N1    S1   C1   101.63  3.000
 S6I  H2    C2   C3   118.67  3.000
 S6I  H2    C2   C1   120.73  3.000
 S6I  C3    C2   C1   120.60  3.000
 S6I  H3    C3   C4   121.09  3.000
 S6I  C4    C3   C2   119.98  3.000
 S6I  H3    C3   C2   118.93  3.000
 S6I  N7    C4   C5   116.39  3.000
 S6I  C5    C4   C3   118.60  3.000
 S6I  N7    C4   C3   125.00  3.000
 S6I  H5    C5   C6   119.10  3.000
 S6I  C6    C5   C4   121.22  3.000
 S6I  H5    C5   C4   119.68  3.000
 S6I  H6    C6   C5   119.24  3.000
 S6I  H6    C6   C1   121.26  3.000
 S6I  C5    C6   C1   119.51  3.000
 S6I  HN7   N7   C8   116.64  3.000
 S6I  HN7   N7   C4   114.53  3.000
 S6I  C8    N7   C4   128.77  3.000
 S6I  N9    C8   O8   123.87  3.000
 S6I  O8    C8   N7   123.18  3.000
 S6I  N9    C8   N7   112.94  3.000
 S6I  HN9   N9   C10  116.35  3.000
 S6I  C10   N9   C8   123.42  3.000
 S6I  HN9   N9   C8   119.25  3.000
 S6I  H10   C10  C14  108.42  3.000
 S6I  H10   C10  C11  109.08  3.000
 S6I  C14   C10  C11  104.20  3.000
 S6I  C11   C10  N9   112.32  3.000
 S6I  H10   C10  N9   107.60  3.000
 S6I  C14   C10  N9   115.06  3.000
 S6I  H11A  C11  H11  106.56  3.000
 S6I  H11   C11  C12  112.79  3.000
 S6I  H11A  C11  C12  110.69  3.000
 S6I  H11   C11  C10  111.17  3.000
 S6I  C12   C11  C10  105.69  3.000
 S6I  H11A  C11  C10  109.99  3.000
 S6I  H12A  C12  H12  106.60  3.000
 S6I  H12A  C12  C13  110.04  3.000
 S6I  H12   C12  C13  111.94  3.000
 S6I  H12A  C12  C11  110.15  3.000
 S6I  H12   C12  C11  112.29  3.000
 S6I  C13   C12  C11  105.86  3.000
 S6I  H13A  C13  H13  107.08  3.000
 S6I  H13A  C13  C14  113.21  3.000
 S6I  H13   C13  C14  109.61  3.000
 S6I  H13A  C13  C12  112.67  3.000
 S6I  H13   C13  C12  110.25  3.000
 S6I  C14   C13  C12  104.02  3.000
 S6I  H14A  C14  H14  107.84  3.000
 S6I  H14A  C14  C13  113.86  3.000
 S6I  H14   C14  C13  110.46  3.000
 S6I  H14A  C14  C10  112.57  3.000
 S6I  H14   C14  C10  109.66  3.000
 S6I  C13   C14  C10  102.38  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
 S6I  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 S6I  CONST_02  C4   C5   C6   C1     0.00   0.0  0
 S6I  CONST_03  C5   C6   C1   C2     0.00   0.0  0
 S6I  CONST_04  C5   C4   C3   C2     0.00   0.0  0
 S6I  CONST_05  C6   C1   C2   C3     0.00   0.0  0
 S6I  CONST_06  C6   C5   C4   C3     0.00   0.0  0
 S6I  CONST_07  C3   C2   C1   S1   180.00   0.0  0
 S6I  CONST_08  C5   C6   C1   S1   180.00   0.0  0
 S6I  CONST_09  N7   C4   C3   C2   180.00   0.0  0
 S6I  CONST_10  N7   C4   C5   C6   180.00   0.0  0
 S6I  CONST_11  H3   C3   C2   C1   180.00   0.0  0
 S6I  CONST_12  H5   C5   C6   C1   180.00   0.0  0
 S6I  CONST_13  H6   C6   C1   C2   180.00   0.0  0
 S6I  CONST_14  H2   C2   C3   C4   180.00   0.0  0
 S6I  CONST_15  C8   N7   C4   C3     0.00   0.0  0
 S6I  CONST_16  C8   N7   C4   C5   180.00   0.0  0
 S6I  CONST_17  HN7  N7   C4   C3   180.00   0.0  0
 S6I  CONST_18  O8   C8   N7   C4     0.00   0.0  0
 S6I  CONST_19  C10  N9   C8   O8     0.00   0.0  0
 S6I  CONST_20  N9   C8   N7   C4   180.00   0.0  0
 S6I  CONST_21  C10  N9   C8   N7   180.00   0.0  0
 S6I  CONST_22  HN9  N9   C8   O8   180.00   0.0  0
 S6I  Var_01    C12  C13  C14  C10   40.77  30.0  1
 S6I  Var_02    C13  C12  C11  C10    0.78  30.0  1
 S6I  Var_03    C14  C13  C12  C11  -25.74  30.0  1
 S6I  Var_04    C2   C1   S1   N1   109.99  30.0  2
 S6I  Var_05    HN1  N1   S1   C1   163.57  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
 S6I  chir_01  C10  N9  C14  C11  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
 S6I  plan-1  C1   0.020
 S6I  plan-1  S1   0.020
 S6I  plan-1  C2   0.020
 S6I  plan-1  C3   0.020
 S6I  plan-1  C4   0.020
 S6I  plan-1  C5   0.020
 S6I  plan-1  C6   0.020
 S6I  plan-1  N7   0.020
 S6I  plan-1  H2   0.020
 S6I  plan-1  H3   0.020
 S6I  plan-1  H5   0.020
 S6I  plan-1  H6   0.020
 S6I  plan-2  C4   0.020
 S6I  plan-2  N7   0.020
 S6I  plan-2  C8   0.020
 S6I  plan-2  O8   0.020
 S6I  plan-2  N9   0.020
 S6I  plan-2  C10  0.020
 S6I  plan-2  HN7  0.020
 S6I  plan-2  HN9  0.020

