# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 02:58:52 2020
#   Inital geometry file: a 102 line input string
#   Ligand name: 1-[(4-methylphenyl)sulfonyl]-N-(2-sulfanylethyl)-D-prolinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(cc1)[S](=O)(=O)N2CCC[C@@H]2C(=O)NCCS
#
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
 TP2  TP2  1-[(4-methylphenyl)sulfonyl]-N-(2-sulfanylethyl)-D-prolinamide  ligand  41  21  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_TP2
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
 TP2  S1    S  S2    0  -0.257   0.8754  -0.1332   6.5542
 TP2  C2    C  CH2   0  -0.554   0.3706  -0.7552   4.9161
 TP2  C3    C  CH2   0  -0.280   0.9367   0.1757   3.8503
 TP2  N4    N  NH1   0  -0.634   0.5817  -0.2582   2.5214
 TP2  C5    C  C     0   0.583  -0.5752   0.0630   1.9236
 TP2  C6    C  CR15  0  -0.201  -0.7999  -0.6297   0.5861
 TP2  N7    N  NR5   0  -0.589  -1.4805   0.2474  -0.3591
 TP2  S8    S  S     0   1.377  -0.6157   1.4179  -1.1083
 TP2  C9    C  CR6   0  -0.204   0.3051   0.6248  -2.3934
 TP2  C10   C  CR16  0  -0.227  -0.2476   0.4878  -3.6598
 TP2  C11   C  CR16  0  -0.291   0.4634  -0.1888  -4.6391
 TP2  C12   C  CR6   0   0.112   1.7193  -0.7296  -4.3762
 TP2  C13   C  CR16  0  -0.281   2.2584  -0.5667  -3.0995
 TP2  C14   C  CR16  0  -0.227   1.5665   0.1090  -2.1107
 TP2  C15   C  CH3   0  -0.724   2.4905  -1.4540  -5.4377
 TP2  O16   O  OS    0  -0.649   0.3365   1.9124  -0.1252
 TP2  O17   O  OS    0  -0.649  -1.5674   2.3261  -1.7265
 TP2  C18   C  CH2   0  -0.274  -2.5773  -0.4367  -1.0653
 TP2  C19   C  CH2   0  -0.478  -2.3935  -1.8955  -0.6694
 TP2  C20   C  CH2   0  -0.462  -1.7738  -1.8056   0.7183
 TP2  O21   O  O     0  -0.481  -1.4090   0.8068   2.4097
 TP2  HS1   H  HSH1  0   0.229   0.4201  -1.1639   7.2731
 TP2  HC21  H  HCH2  0   0.272  -0.7166  -0.7874   4.8520
 TP2  HC22  H  HCH2  0   0.273   0.7580  -1.7637   4.7752
 TP2  HC31  H  HCH2  0   0.265   2.0241   0.1992   3.9157
 TP2  HC32  H  HCH2  0   0.257   0.5800   1.1939   4.0055
 TP2  HN41  H  HNH1  0   0.406   1.2064  -0.8979   2.0588
 TP2  HC61  H  HCR5  0   0.271   0.1496  -1.0021   0.1781
 TP2  H101  H  HCR6  0   0.283  -1.2123   0.9148  -3.8973
 TP2  H111  H  HCR6  0   0.265   0.0344  -0.2888  -5.6281
 TP2  H131  H  HCR6  0   0.265   3.2396  -0.9662  -2.8758
 TP2  H141  H  HCR6  0   0.281   2.0211   0.2528  -1.1399
 TP2  H151  H  HCH3  0   0.257   3.4055  -0.9158  -5.6886
 TP2  H152  H  HCH3  0   0.254   2.7867  -2.4460  -5.0967
 TP2  H153  H  HCH3  0   0.250   1.9084  -1.5662  -6.3501
 TP2  H181  H  HCH2  0   0.262  -3.5340  -0.0397  -0.7240
 TP2  H182  H  HCH2  0   0.260  -2.5208  -0.2968  -2.1450
 TP2  H191  H  HCH2  0   0.266  -3.3336  -2.4448  -0.6740
 TP2  H192  H  HCH2  0   0.248  -1.7086  -2.3913  -1.3597
 TP2  H201  H  HCH2  0   0.256  -2.5401  -1.5801   1.4621
 TP2  H202  H  HCH2  0   0.272  -1.2580  -2.7141   1.0237

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
 TP2  S1   C2    single    1.823  0.020  1.823
 TP2  S1   HS1   single    1.200  0.020  1.300
 TP2  C2   C3    single    1.524  0.020  1.524
 TP2  C2   HC21  single    0.970  0.020  1.090
 TP2  C2   HC22  single    0.970  0.020  1.090
 TP2  C3   N4    single    1.442  0.020  1.442
 TP2  C3   HC31  single    0.970  0.020  1.090
 TP2  C3   HC32  single    0.970  0.020  1.090
 TP2  N4   C5    single    1.341  0.020  1.341
 TP2  N4   HN41  single    0.860  0.020  1.020
 TP2  C5   C6    single    1.523  0.020  1.523
 TP2  C5   O21   double    1.218  0.020  1.218
 TP2  C6   N7    single    1.458  0.020  1.458
 TP2  C6   C20   single    1.533  0.020  1.533
 TP2  C6   HC61  single    0.970  0.020  1.090
 TP2  N7   S8    single    1.637  0.020  1.637
 TP2  N7   C18   single    1.473  0.020  1.473
 TP2  S8   C9    single    1.769  0.020  1.769
 TP2  S8   O16   double    1.455  0.020  1.455
 TP2  S8   O17   double    1.454  0.020  1.454
 TP2  C9   C10   aromatic  1.389  0.020  1.389
 TP2  C9   C14   aromatic  1.392  0.020  1.392
 TP2  C10  C11   aromatic  1.387  0.020  1.387
 TP2  C10  H101  single    0.930  0.020  1.080
 TP2  C11  C12   aromatic  1.392  0.020  1.392
 TP2  C11  H111  single    0.930  0.020  1.080
 TP2  C12  C13   aromatic  1.395  0.020  1.395
 TP2  C12  C15   single    1.499  0.020  1.499
 TP2  C13  C14   aromatic  1.383  0.020  1.383
 TP2  C13  H131  single    0.930  0.020  1.080
 TP2  C14  H141  single    0.930  0.020  1.080
 TP2  C15  H151  single    0.970  0.020  1.090
 TP2  C15  H152  single    0.970  0.020  1.090
 TP2  C15  H153  single    0.970  0.020  1.090
 TP2  C18  C19   single    1.523  0.020  1.523
 TP2  C18  H181  single    0.970  0.020  1.090
 TP2  C18  H182  single    0.970  0.020  1.090
 TP2  C19  C20   single    1.522  0.020  1.522
 TP2  C19  H191  single    0.970  0.020  1.090
 TP2  C19  H192  single    0.970  0.020  1.090
 TP2  C20  H201  single    0.970  0.020  1.090
 TP2  C20  H202  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
 TP2  HS1   S1   C2     97.23  3.000
 TP2  HC22  C2   HC21  108.65  3.000
 TP2  HC22  C2   C3    110.05  3.000
 TP2  HC21  C2   C3    110.34  3.000
 TP2  HC22  C2   S1    109.48  3.000
 TP2  HC21  C2   S1    109.82  3.000
 TP2  C3    C2   S1    108.49  3.000
 TP2  HC32  C3   HC31  107.33  3.000
 TP2  HC32  C3   N4    109.37  3.000
 TP2  HC31  C3   N4    107.91  3.000
 TP2  HC32  C3   C2    110.45  3.000
 TP2  HC31  C3   C2    109.99  3.000
 TP2  N4    C3   C2    111.66  3.000
 TP2  HN41  N4   C5    118.86  3.000
 TP2  HN41  N4   C3    117.50  3.000
 TP2  C5    N4   C3    123.43  3.000
 TP2  O21   C5   C6    121.81  3.000
 TP2  O21   C5   N4    123.96  3.000
 TP2  C6    C5   N4    114.19  3.000
 TP2  HC61  C6   C20   108.73  3.000
 TP2  HC61  C6   N7    111.51  3.000
 TP2  C20   C6   N7    102.76  3.000
 TP2  HC61  C6   C5    110.67  3.000
 TP2  C20   C6   C5    111.53  3.000
 TP2  N7    C6   C5    111.38  3.000
 TP2  C18   N7   S8    120.40  3.000
 TP2  C18   N7   C6    112.27  3.000
 TP2  S8    N7   C6    118.70  3.000
 TP2  O17   S8   O16   120.22  3.000
 TP2  O17   S8   C9    108.18  3.000
 TP2  O16   S8   C9    107.61  3.000
 TP2  O17   S8   N7    107.19  3.000
 TP2  O16   S8   N7    106.23  3.000
 TP2  C9    S8   N7    106.68  3.000
 TP2  C14   C9   C10   120.63  3.000
 TP2  C14   C9   S8    119.37  3.000
 TP2  C10   C9   S8    119.98  3.000
 TP2  H101  C10  C11   119.67  3.000
 TP2  H101  C10  C9    121.10  3.000
 TP2  C11   C10  C9    119.22  3.000
 TP2  H111  C11  C12   119.60  3.000
 TP2  H111  C11  C10   119.15  3.000
 TP2  C12   C11  C10   121.25  3.000
 TP2  C15   C12  C13   120.38  3.000
 TP2  C15   C12  C11   121.20  3.000
 TP2  C13   C12  C11   118.41  3.000
 TP2  H131  C13  C14   119.07  3.000
 TP2  H131  C13  C12   119.74  3.000
 TP2  C14   C13  C12   121.19  3.000
 TP2  H141  C14  C13   119.76  3.000
 TP2  H141  C14  C9    120.93  3.000
 TP2  C13   C14  C9    119.29  3.000
 TP2  H153  C15  H152  108.29  3.000
 TP2  H153  C15  H151  107.86  3.000
 TP2  H152  C15  H151  107.03  3.000
 TP2  H153  C15  C12   111.63  3.000
 TP2  H152  C15  C12   110.99  3.000
 TP2  H151  C15  C12   110.86  3.000
 TP2  H182  C18  H181  107.98  3.000
 TP2  H182  C18  C19   111.97  3.000
 TP2  H181  C18  C19   111.92  3.000
 TP2  H182  C18  N7    112.12  3.000
 TP2  H181  C18  N7    109.52  3.000
 TP2  C19   C18  N7    103.32  3.000
 TP2  H192  C19  H191  108.06  3.000
 TP2  H192  C19  C20   110.35  3.000
 TP2  H191  C19  C20   112.65  3.000
 TP2  H192  C19  C18   110.27  3.000
 TP2  H191  C19  C18   112.21  3.000
 TP2  C20   C19  C18   103.27  3.000
 TP2  H202  C20  H201  108.29  3.000
 TP2  H202  C20  C19   113.54  3.000
 TP2  H201  C20  C19   110.34  3.000
 TP2  H202  C20  C6    111.32  3.000
 TP2  H201  C20  C6    110.27  3.000
 TP2  C19   C20  C6    103.03  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
 TP2  CONST_01  C12   C11  C10  C9     0.00   0.0  0
 TP2  CONST_02  C12   C13  C14  C9     0.00   0.0  0
 TP2  CONST_03  C13   C14  C9   C10    0.00   0.0  0
 TP2  CONST_04  C13   C12  C11  C10    0.00   0.0  0
 TP2  CONST_05  C14   C9   C10  C11    0.00   0.0  0
 TP2  CONST_06  C14   C13  C12  C11    0.00   0.0  0
 TP2  CONST_07  C11   C10  C9   S8   180.00   0.0  0
 TP2  CONST_08  C13   C14  C9   S8   180.00   0.0  0
 TP2  CONST_09  C15   C12  C11  C10  180.00   0.0  0
 TP2  CONST_10  C15   C12  C13  C14  180.00   0.0  0
 TP2  CONST_11  H111  C11  C10  C9   180.00   0.0  0
 TP2  CONST_12  H131  C13  C14  C9   180.00   0.0  0
 TP2  CONST_13  H141  C14  C9   C10  180.00   0.0  0
 TP2  CONST_14  H101  C10  C11  C12  180.00   0.0  0
 TP2  CONST_15  C6    C5   N4   C3   180.00   0.0  0
 TP2  CONST_16  HN41  N4   C5   C6     0.00   0.0  0
 TP2  CONST_17  O21   C5   N4   C3     0.00   0.0  0
 TP2  Var_01    C19   C18  N7   C6    -9.36  30.0  1
 TP2  Var_02    C18   C19  C20  C6   -39.42  30.0  1
 TP2  Var_03    C20   C19  C18  N7    29.98  30.0  1
 TP2  Var_04    C9    S8   N7   C6    77.66  30.0  3
 TP2  Var_05    C10   C9   S8   N7    89.53  30.0  2
 TP2  Var_06    H151  C15  C12  C11  114.95  30.0  2
 TP2  Var_07    N4    C3   C2   S1   179.75  30.0  3
 TP2  Var_08    C5    N4   C3   C2    85.14  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
 TP2  chir_01  C6  C5  N7  C20  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
 TP2  plan-1  S8    0.020
 TP2  plan-1  C9    0.020
 TP2  plan-1  C10   0.020
 TP2  plan-1  C11   0.020
 TP2  plan-1  C12   0.020
 TP2  plan-1  C13   0.020
 TP2  plan-1  C14   0.020
 TP2  plan-1  C15   0.020
 TP2  plan-1  H101  0.020
 TP2  plan-1  H111  0.020
 TP2  plan-1  H131  0.020
 TP2  plan-1  H141  0.020
 TP2  plan-2  C3    0.020
 TP2  plan-2  N4    0.020
 TP2  plan-2  C5    0.020
 TP2  plan-2  C6    0.020
 TP2  plan-2  O21   0.020
 TP2  plan-2  HN41  0.020

