# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 09:44:02 2020
#   Inital geometry file: a 97 line input string
#   Ligand name: (3S)-1-{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}pyrrolidine-3-thiol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC#CCOc1ccc(cc1)[S](=O)(=O)N2CC[C@H](S)C2
#
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
 283  283  (3S)-1-{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}pyrrolidine-3-thiol  ligand  37  20  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_283
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
 283  C     C  CR16  0  -0.332   1.5735   0.0749  -1.3557
 283  C1    C  CR16  0  -0.224   0.3125   0.6310  -1.3777
 283  C2    C  CR16  0  -0.223   0.5941   1.3547   0.9053
 283  C3    C  CR16  0  -0.368   1.8622   0.7958   0.9314
 283  C4    C  CR6   0   0.410   2.3601   0.1555  -0.2023
 283  O     O  O2    0  -0.461   3.5770  -0.4008  -0.2824
 283  C5    C  CH2   0  -0.397   4.4412  -0.3044   0.8428
 283  C6    C  CH3   0  -0.820   8.0823  -1.9464  -0.1210
 283  C7    C  CSP   0   0.002   6.7880  -1.3753   0.2124
 283  C8    C  CSP   0   0.132   5.7177  -0.8997   0.4835
 283  C9    C  CR6   0  -0.224  -0.1811   1.2723  -0.2422
 283  O1    O  OS    0  -0.654  -1.8790   2.9642   0.7842
 283  O2    O  OS    0  -0.656  -2.1480   2.2835  -1.6279
 283  S     S  S     0   1.390  -1.8111   1.9478  -0.2537
 283  C10   C  CH2   0  -0.272  -2.8302   0.2818   1.5985
 283  N     N  N     0  -0.597  -2.8297   0.7480   0.1989
 283  C11   C  CH2   0  -0.241  -3.1349  -0.3353  -0.7349
 283  C12   C  CH1   0  -0.415  -3.9433  -1.2730   0.1519
 283  S1    S  S2    0  -0.217  -4.0177  -2.9238  -0.5980
 283  C13   C  CH2   0  -0.454  -3.2068  -1.1943   1.4821
 283  H     H  HCR6  0   0.281   1.9661  -0.4163  -2.2364
 283  H1    H  HCR6  0   0.288  -0.2727   0.5770  -2.2856
 283  H2    H  HCR6  0   0.289   0.2316   1.8648   1.7873
 283  H3    H  HCR6  0   0.301   2.4435   0.8789   1.8389
 283  H51   H  HCH2  0   0.270   4.5869   0.7428   1.1295
 283  H52   H  HCH2  0   0.270   4.0115  -0.8253   1.7053
 283  H61   H  HCH3  0   0.272   8.7419  -1.9372   0.7466
 283  H62   H  HCH3  0   0.271   7.9825  -2.9793  -0.4539
 283  H63   H  HCH3  0   0.270   8.5669  -1.3793  -0.9155
 283  H101  H  HCH2  0   0.256  -1.8572   0.3990   2.0803
 283  H102  H  HCH2  0   0.264  -3.5602   0.8510   2.1730
 283  H111  H  HCH2  0   0.283  -3.7013   0.0262  -1.5904
 283  H112  H  HCH2  0   0.243  -2.2305  -0.8408  -1.0993
 283  H12   H  HCH1  0   0.304  -4.9596  -0.8883   0.2526
 283  HS1   H  HSH1  0   0.233  -4.9300  -3.4379   0.2335
 283  H131  H  HCH2  0   0.252  -2.3087  -1.8129   1.4388
 283  H132  H  HCH2  0   0.272  -3.8110  -1.5345   2.3217

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
 283  C    C1    aromatic  1.378  0.020  1.378
 283  C    C4    aromatic  1.398  0.020  1.398
 283  C    H     single    0.930  0.020  1.080
 283  C1   C9    aromatic  1.394  0.020  1.394
 283  C1   H1    single    0.930  0.020  1.080
 283  C2   C9    aromatic  1.387  0.020  1.387
 283  C2   C3    aromatic  1.386  0.020  1.386
 283  C2   H2    single    0.930  0.020  1.080
 283  C3   C4    aromatic  1.394  0.020  1.394
 283  C3   H3    single    0.930  0.020  1.080
 283  C4   O     single    1.340  0.020  1.340
 283  O    C5    single    1.422  0.020  1.422
 283  C5   C8    single    1.454  0.020  1.454
 283  C5   H51   single    0.970  0.020  1.090
 283  C5   H52   single    0.970  0.020  1.090
 283  C6   C7    single    1.453  0.020  1.453
 283  C6   H61   single    0.970  0.020  1.090
 283  C6   H62   single    0.970  0.020  1.090
 283  C6   H63   single    0.970  0.020  1.090
 283  C7   C8    triple    1.202  0.020  1.202
 283  C9   S     single    1.764  0.020  1.764
 283  O1   S     double    1.454  0.020  1.454
 283  O2   S     double    1.454  0.020  1.454
 283  S    N     single    1.638  0.020  1.638
 283  C10  N     single    1.475  0.020  1.475
 283  C10  C13   single    1.528  0.020  1.528
 283  C10  H101  single    0.970  0.020  1.090
 283  C10  H102  single    0.970  0.020  1.090
 283  N    C11   single    1.462  0.020  1.462
 283  C11  C12   single    1.523  0.020  1.523
 283  C11  H111  single    0.970  0.020  1.090
 283  C11  H112  single    0.970  0.020  1.090
 283  C12  C13   single    1.523  0.020  1.523
 283  C12  S1    single    1.815  0.020  1.815
 283  C12  H12   single    0.970  0.020  1.090
 283  S1   HS1   single    1.200  0.020  1.300
 283  C13  H131  single    0.970  0.020  1.090
 283  C13  H132  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
 283  H     C    C4    119.56  3.000
 283  H     C    C1    120.13  3.000
 283  C4    C    C1    120.30  3.000
 283  H1    C1   C9    120.99  3.000
 283  H1    C1   C     119.23  3.000
 283  C9    C1   C     119.77  3.000
 283  H2    C2   C9    121.02  3.000
 283  H2    C2   C3    118.78  3.000
 283  C9    C2   C3    120.19  3.000
 283  H3    C3   C4    121.74  3.000
 283  H3    C3   C2    118.48  3.000
 283  C4    C3   C2    119.78  3.000
 283  O     C4   C3    124.30  3.000
 283  O     C4   C     115.94  3.000
 283  C3    C4   C     119.76  3.000
 283  C5    O    C4    118.44  3.000
 283  H52   C5   H51   107.50  3.000
 283  H52   C5   C8    110.14  3.000
 283  H51   C5   C8    109.84  3.000
 283  H52   C5   O     110.63  3.000
 283  H51   C5   O     110.65  3.000
 283  C8    C5   O     108.08  3.000
 283  H63   C6   H62   108.13  3.000
 283  H63   C6   H61   107.87  3.000
 283  H62   C6   H61   107.86  3.000
 283  H63   C6   C7    111.02  3.000
 283  H62   C6   C7    111.16  3.000
 283  H61   C6   C7    110.67  3.000
 283  C8    C7   C6    180.00  3.000
 283  C7    C8   C5    180.00  3.000
 283  S     C9   C2    119.92  3.000
 283  S     C9   C1    119.86  3.000
 283  C2    C9   C1    120.20  3.000
 283  N     S    O2    106.63  3.000
 283  N     S    O1    106.61  3.000
 283  O2    S    O1    120.15  3.000
 283  N     S    C9    106.99  3.000
 283  O2    S    C9    107.97  3.000
 283  O1    S    C9    107.82  3.000
 283  H102  C10  H101  107.95  3.000
 283  H102  C10  C13   112.32  3.000
 283  H101  C10  C13   110.91  3.000
 283  H102  C10  N     109.60  3.000
 283  H101  C10  N     112.60  3.000
 283  C13   C10  N     103.48  3.000
 283  C11   N    C10   111.82  3.000
 283  C11   N    S     119.74  3.000
 283  C10   N    S     119.60  3.000
 283  H112  C11  H111  108.71  3.000
 283  H112  C11  C12   110.30  3.000
 283  H111  C11  C12   112.72  3.000
 283  H112  C11  N     112.39  3.000
 283  H111  C11  N     111.39  3.000
 283  C12   C11  N     101.25  3.000
 283  H12   C12  C13   110.59  3.000
 283  H12   C12  S1    108.70  3.000
 283  C13   C12  S1    115.33  3.000
 283  H12   C12  C11   109.34  3.000
 283  S1    C12  C11   109.95  3.000
 283  C13   C12  C11   102.72  3.000
 283  HS1   S1   C12    96.94  3.000
 283  H132  C13  H131  108.07  3.000
 283  H132  C13  C12   112.90  3.000
 283  H131  C13  C12   109.52  3.000
 283  H132  C13  C10   112.32  3.000
 283  H131  C13  C10   110.35  3.000
 283  C12   C13  C10   103.63  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
 283  CONST_01  C2   C9   C1   C       0.00   0.0  0
 283  CONST_02  C2   C3   C4   C       0.00   0.0  0
 283  CONST_03  C3   C4   C    C1      0.00   0.0  0
 283  CONST_04  C3   C2   C9   C1      0.00   0.0  0
 283  CONST_05  C9   C1   C    C4      0.00   0.0  0
 283  CONST_06  C9   C2   C3   C4      0.00   0.0  0
 283  CONST_07  S    C9   C1   C     180.00   0.0  0
 283  CONST_08  O    C4   C    C1    180.00   0.0  0
 283  CONST_09  O    C4   C3   C2    180.00   0.0  0
 283  CONST_10  S    C9   C2   C3    180.00   0.0  0
 283  CONST_11  H3   C3   C4   C     180.00   0.0  0
 283  CONST_12  H2   C2   C9   C1    180.00   0.0  0
 283  CONST_13  H1   C1   C9   C2    180.00   0.0  0
 283  CONST_14  H    C    C4   C3    180.00   0.0  0
 283  Var_01    C12  C11  N    C10    25.80  30.0  1
 283  Var_02    C12  C13  C10  N     -23.39  30.0  1
 283  Var_03    C13  C10  N    C11    -1.68  30.0  1
 283  Var_04    N    S    C9   C1     87.43  30.0  2
 283  Var_05    C10  N    S    C9     70.97  30.0  3
 283  Var_06    C8   C5   O    C4   -176.35  30.0  3
 283  Var_07    H61  C6   C7   C8    131.95  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
 283  chir_01  C12  C11  C13  S1  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
 283  plan-1  C   0.020
 283  plan-1  C1  0.020
 283  plan-1  C2  0.020
 283  plan-1  C3  0.020
 283  plan-1  C4  0.020
 283  plan-1  O   0.020
 283  plan-1  C9  0.020
 283  plan-1  S   0.020
 283  plan-1  H   0.020
 283  plan-1  H1  0.020
 283  plan-1  H2  0.020
 283  plan-1  H3  0.020

