# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 29 16:38:46 2022
#   Inital geometry file: a 57 line input string
#   Ligand name: N-cyclopentylmethanesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[S](=O)(=O)NC1CCCC1
#
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
 8BT  8BT  "N-cyclopentylmethanesulfonamide"
  ligand  23  10  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_8BT
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
 8BT  C10  C  CH2   0  -0.464  -1.9693  3.9627   -7.6345
 8BT  C01  C  CH3   0  -0.791  -3.1995  4.8689  -10.7946
 8BT  S02  S  S     0   1.342  -2.8189  3.1343  -10.7482
 8BT  O03  O  OS    0  -0.664  -3.8851  2.4616  -10.0151
 8BT  O04  O  OS    0  -0.672  -2.5195  2.6981  -12.1058
 8BT  N05  N  NC1   0  -0.764  -1.3897  3.0796   -9.9128
 8BT  C06  C  CR15  0  -0.053  -1.3856  2.8301   -8.4739
 8BT  C07  C  CH2   0  -0.455   0.0451  2.7388   -7.9514
 8BT  C08  C  CH2   0  -0.454  -0.1297  2.8541   -6.4350
 8BT  C09  C  CH2   0  -0.443  -1.4033  3.7091   -6.2283
 8BT  H1   H  HCH2  0   0.230  -1.6031  4.9150   -8.0283
 8BT  H2   H  HCH2  0   0.244  -3.0594  3.9953   -7.6491
 8BT  H3   H  HCH3  0   0.291  -3.3233  5.2507   -9.7843
 8BT  H4   H  HCH3  0   0.289  -2.3914  5.3943  -11.2971
 8BT  H5   H  HCH3  0   0.296  -4.1289  4.9899  -11.3491
 8BT  H6   H  HNC1  0   0.413  -0.7196  2.5162  -10.4259
 8BT  H7   H  HCR5  0   0.241  -1.9057  1.8953   -8.2321
 8BT  H8   H  HCH2  0   0.245   0.5515  1.8220   -8.2581
 8BT  H9   H  HCH2  0   0.231   0.6191  3.5840   -8.3414
 8BT  H10  H  HCH2  0   0.232  -0.2629  1.8635   -5.9977
 8BT  H11  H  HCH2  0   0.238   0.7480  3.2925   -5.9611
 8BT  H12  H  HCH2  0   0.236  -1.1885  4.6477   -5.7180
 8BT  H13  H  HCH2  0   0.233  -2.1265  3.1761   -5.6106

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
 8BT  O04  S02  double  1.457  0.020  1.457
 8BT  O03  S02  double  1.458  0.020  1.458
 8BT  S02  C01  single  1.776  0.020  1.776
 8BT  S02  N05  single  1.656  0.020  1.656
 8BT  N05  C06  single  1.460  0.020  1.460
 8BT  C06  C07  single  1.526  0.020  1.526
 8BT  C06  C10  single  1.526  0.020  1.526
 8BT  C07  C08  single  1.531  0.020  1.531
 8BT  C10  C09  single  1.537  0.020  1.537
 8BT  C08  C09  single  1.548  0.020  1.548
 8BT  C10  H1   single  0.970  0.020  1.090
 8BT  C10  H2   single  0.970  0.020  1.090
 8BT  C01  H3   single  0.970  0.020  1.090
 8BT  C01  H4   single  0.970  0.020  1.090
 8BT  C01  H5   single  0.970  0.020  1.090
 8BT  N05  H6   single  0.890  0.020  1.040
 8BT  C06  H7   single  0.970  0.020  1.090
 8BT  C07  H8   single  0.970  0.020  1.090
 8BT  C07  H9   single  0.970  0.020  1.090
 8BT  C08  H10  single  0.970  0.020  1.090
 8BT  C08  H11  single  0.970  0.020  1.090
 8BT  C09  H12  single  0.970  0.020  1.090
 8BT  C09  H13  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
 8BT  H2   C10  H1   107.69  3.000
 8BT  H2   C10  C09  112.66  3.000
 8BT  H1   C10  C09  110.48  3.000
 8BT  H2   C10  C06  113.40  3.000
 8BT  H1   C10  C06  108.67  3.000
 8BT  C09  C10  C06  103.88  3.000
 8BT  H5   C01  H4   110.21  3.000
 8BT  H5   C01  H3   109.69  3.000
 8BT  H4   C01  H3   110.16  3.000
 8BT  H5   C01  S02  107.74  3.000
 8BT  H4   C01  S02  108.95  3.000
 8BT  H3   C01  S02  110.06  3.000
 8BT  N05  S02  O04  106.42  3.000
 8BT  N05  S02  O03  111.23  3.000
 8BT  O04  S02  O03  118.72  3.000
 8BT  N05  S02  C01  103.31  3.000
 8BT  O03  S02  C01  107.87  3.000
 8BT  O04  S02  C01  108.18  3.000
 8BT  H6   N05  C06  113.67  3.000
 8BT  H6   N05  S02  109.46  3.000
 8BT  C06  N05  S02  120.33  3.000
 8BT  H7   C06  C07  108.55  3.000
 8BT  H7   C06  N05  111.20  3.000
 8BT  C07  C06  N05  110.50  3.000
 8BT  H7   C06  C10  109.27  3.000
 8BT  C07  C06  C10  102.40  3.000
 8BT  N05  C06  C10  114.46  3.000
 8BT  H9   C07  H8   107.79  3.000
 8BT  H9   C07  C08  110.79  3.000
 8BT  H8   C07  C08  113.24  3.000
 8BT  H9   C07  C06  108.89  3.000
 8BT  H8   C07  C06  112.90  3.000
 8BT  C08  C07  C06  103.16  3.000
 8BT  H11  C08  H10  106.82  3.000
 8BT  H11  C08  C09  112.49  3.000
 8BT  H10  C08  C09  110.34  3.000
 8BT  H11  C08  C07  111.67  3.000
 8BT  H10  C08  C07  110.03  3.000
 8BT  C09  C08  C07  105.54  3.000
 8BT  H13  C09  H12  106.65  3.000
 8BT  H13  C09  C08  110.58  3.000
 8BT  H12  C09  C08  112.09  3.000
 8BT  H13  C09  C10  110.78  3.000
 8BT  H12  C09  C10  111.03  3.000
 8BT  C08  C09  C10  105.78  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
 8BT  Var_01  C07  C08  C09  C10     4.13  30.0  1
 8BT  Var_02  C09  C08  C07  C06   -29.09  30.0  1
 8BT  Var_03  C08  C09  C10  C06    22.43  30.0  1
 8BT  Var_04  H10  C08  C09  C10  -114.70  30.0  1
 8BT  Var_05  H11  C08  C09  C10   126.13  30.0  1
 8BT  Var_06  H10  C08  C07  C06    89.94  30.0  1
 8BT  Var_07  H11  C08  C07  C06  -151.61  30.0  1
 8BT  Var_08  H12  C09  C10  C06   144.26  30.0  1
 8BT  Var_09  H13  C09  C10  C06   -97.43  30.0  1
 8BT  Var_10  H12  C09  C08  C07  -117.02  30.0  1
 8BT  Var_11  H13  C09  C08  C07   124.12  30.0  1
 8BT  Var_12  H1   C10  C09  C08   -93.96  30.0  1
 8BT  Var_13  H2   C10  C09  C08   145.55  30.0  1
 8BT  Var_14  H8   C07  C08  C09  -151.46  30.0  1
 8BT  Var_15  H9   C07  C08  C09    87.30  30.0  1
 8BT  Var_16  C06  N05  S02  C01    95.25  30.0  3
 8BT  Var_17  C06  N05  S02  O03   -20.23  30.0  3
 8BT  Var_18  C06  N05  S02  O04  -150.92  30.0  3
 8BT  Var_19  H6   N05  S02  C01  -130.32  30.0  3
 8BT  Var_20  H3   C01  S02  O03    56.48  30.0  3
 8BT  Var_21  H4   C01  S02  O03   177.36  30.0  3
 8BT  Var_22  H5   C01  S02  O03   -63.09  30.0  3
 8BT  Var_23  H6   N05  S02  O03   114.19  30.0  3
 8BT  Var_24  H3   C01  S02  O04  -173.93  30.0  3
 8BT  Var_25  H4   C01  S02  O04   -53.05  30.0  3
 8BT  Var_26  H5   C01  S02  O04    66.50  30.0  3
 8BT  Var_27  H6   N05  S02  O04   -16.49  30.0  3
 8BT  Var_28  H3   C01  S02  N05   -61.38  30.0  3
 8BT  Var_29  H4   C01  S02  N05    59.50  30.0  3
 8BT  Var_30  H5   C01  S02  N05   179.05  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
 8BT  chir_01  C06  N05  C07  C10  negativ

