# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Aug  6 18:48:34 2021
#   Inital geometry file: a 174 line input string
#   Ligand name: 4-{(3R)-3-[4-(benzyloxy)phenyl]-3-[(4-fluorophenyl)sulfonyl]pyrrolidine-1-carbonyl}-1lambda~6~-thiane-1,1-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccc(cc1)[S](=O)(=O)[C@]2(CCN(C2)C(=O)C3CC[S](=O)(=O)CC3)c4ccc(OCc5ccccc5)cc4
#
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
 TKJ  TKJ  4-{(3R)-3-[4-(benzyloxy)phenyl]-3-[(4-fluorophenyl)sulfonyl]pyrrolidine-1-carbonyl}-1lambda~6~-thiane-1,1-dione  ligand  69  39  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_TKJ
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
 TKJ  C1   C  CH1   0  -0.412   -0.6463  24.9203  14.2709
 TKJ  C2   C  CH2   0  -0.452    0.1541  23.7785  14.9186
 TKJ  C3   C  CH2   0  -0.615    1.3796  23.3864  14.1046
 TKJ  C5   C  CH2   0  -0.622    1.3925  26.0094  13.2409
 TKJ  C6   C  CH2   0  -0.438    0.1762  26.2025  14.1381
 TKJ  S4   S  S     0   1.218    2.4912  24.7723  13.9140
 TKJ  C7   C  C     0   0.597   -1.8894  25.1636  15.1096
 TKJ  O8   O  O     0  -0.496   -1.8873  25.9663  16.0341
 TKJ  C9   C  CR16  0  -0.185   -8.2097  26.1588  14.4065
 TKJ  C10  C  CR16  0  -0.397   -9.0358  27.0014  15.1264
 TKJ  C11  C  CR6   0   0.559   -8.4779  28.0988  15.7582
 TKJ  C12  C  CR16  0  -0.405   -7.1285  28.3902  15.6903
 TKJ  C13  C  CR16  0  -0.218   -6.3047  27.5449  14.9653
 TKJ  C14  C  CR6   0  -0.186   -6.8483  26.4326  14.3357
 TKJ  S16  S  S     0   1.236   -5.7852  25.3479  13.4264
 TKJ  C17  C  CR5   0  -0.391   -5.2847  24.0340  14.6348
 TKJ  C18  C  CR6   0   0.123   -6.5367  23.5702  15.3176
 TKJ  C19  C  CR16  0  -0.271   -6.9253  24.1015  16.5475
 TKJ  C20  C  CR16  0  -0.330   -8.1298  23.7573  17.1270
 TKJ  C21  C  CR6   0   0.396   -8.9917  22.8731  16.4805
 TKJ  C22  C  CR16  0  -0.339   -8.6085  22.3167  15.2626
 TKJ  C23  C  CR16  0  -0.259   -7.3925  22.6677  14.6967
 TKJ  O24  O  O2    0  -0.481  -10.1541  22.6102  17.1107
 TKJ  C25  C  CH2   0  -0.252  -11.2036  21.9880  16.3910
 TKJ  C26  C  CR6   0   0.042  -11.7156  22.8333  15.2538
 TKJ  C27  C  CR16  0  -0.273  -11.8518  24.2121  15.3972
 TKJ  C28  C  CR16  0  -0.246  -12.3480  24.9805  14.3541
 TKJ  C29  C  CR16  0  -0.264  -12.7205  24.3804  13.1572
 TKJ  C30  C  CR16  0  -0.240  -12.5923  23.0067  13.0104
 TKJ  C31  C  CR16  0  -0.297  -12.0869  22.2399  14.0529
 TKJ  O32  O  OS    0  -0.652   -6.5817  24.7025  12.3839
 TKJ  O33  O  OS    0  -0.644   -4.5993  26.1086  13.0306
 TKJ  C34  C  CH2   0  -0.233   -4.2031  24.5884  15.5606
 TKJ  N35  N  NR5   0  -0.468   -2.9702  24.4208  14.8186
 TKJ  C36  C  CH2   0  -0.282   -3.1059  23.4898  13.7044
 TKJ  C37  C  CH2   0  -0.477   -4.5255  22.9553  13.8501
 TKJ  O38  O  OS    0  -0.682    3.5262  24.4386  12.9350
 TKJ  O39  O  OS    0  -0.688    2.9164  25.2081  15.2470
 TKJ  H1   H  HCH1  0   0.278   -0.9309  24.6063  13.2623
 TKJ  H2   H  HCH2  0   0.268    0.4534  24.0624  15.9296
 TKJ  H3   H  HCH2  0   0.282   -0.4680  22.8868  15.0168
 TKJ  H4   H  HCH2  0   0.302    1.1121  23.0501  13.1011
 TKJ  H5   H  HCH2  0   0.325    1.9552  22.5973  14.5924
 TKJ  H6   H  HCH2  0   0.302    1.1133  25.6754  12.2399
 TKJ  H7   H  HCH2  0   0.325    1.9806  26.9245  13.1493
 TKJ  H8   H  HCH2  0   0.259    0.4899  26.5661  15.1170
 TKJ  H9   H  HCH2  0   0.279   -0.4328  26.9887  13.6890
 TKJ  H10  H  HCR6  0   0.290   -8.6332  25.2941  13.9142
 TKJ  H11  H  HCR6  0   0.289  -10.0971  26.8073  15.1987
 TKJ  H12  H  HCR6  0   0.298   -6.7266  29.2626  16.1870
 TKJ  H13  H  HCR6  0   0.293   -5.2487  27.7668  14.8937
 TKJ  H14  H  HCR6  0   0.267   -6.2953  24.8150  17.0634
 TKJ  H15  H  HCR6  0   0.267   -8.4187  24.1904  18.0762
 TKJ  H16  H  HCR6  0   0.278   -9.2385  21.6158  14.7342
 TKJ  H17  H  HCR6  0   0.262   -7.1264  22.2248  13.7464
 TKJ  H18  H  HCH2  0   0.277  -11.9904  21.8340  17.1312
 TKJ  H19  H  HCH2  0   0.244  -10.9095  20.9963  16.0323
 TKJ  H20  H  HCR6  0   0.255  -11.5695  24.6939  16.3254
 TKJ  H21  H  HCR6  0   0.257  -12.4533  26.0511  14.4777
 TKJ  H22  H  HCR6  0   0.257  -13.1082  24.9805  12.3443
 TKJ  H23  H  HCR6  0   0.258  -12.8783  22.5307  12.0815
 TKJ  H24  H  HCR6  0   0.255  -11.9756  21.1691  13.9247
 TKJ  H25  H  HCH2  0   0.273   -4.3479  25.6276  15.8561
 TKJ  H26  H  HCH2  0   0.281   -4.1926  23.9942  16.4797
 TKJ  H27  H  HCH2  0   0.266   -2.3822  22.6758  13.7630
 TKJ  H28  H  HCH2  0   0.263   -2.9643  23.9963  12.7490
 TKJ  H29  H  HCH2  0   0.291   -4.9730  22.6985  12.8917
 TKJ  H30  H  HCH2  0   0.290   -4.5277  22.0518  14.4623
 TKJ  F15  F  F     0  -0.300   -9.2750  28.9079  16.4598

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
 TKJ  O32  S16  double    1.462  0.020  1.462
 TKJ  O33  S16  double    1.463  0.020  1.463
 TKJ  S16  C14  single    1.770  0.020  1.770
 TKJ  S16  C17  single    1.854  0.020  1.854
 TKJ  C37  C36  single    1.524  0.020  1.524
 TKJ  C37  C17  single    1.535  0.020  1.535
 TKJ  C5   C6   single    1.524  0.020  1.524
 TKJ  C5   S4   single    1.786  0.020  1.786
 TKJ  C30  C29  aromatic  1.387  0.020  1.387
 TKJ  C30  C31  aromatic  1.389  0.020  1.389
 TKJ  O38  S4   double    1.463  0.020  1.463
 TKJ  C36  N35  single    1.458  0.020  1.458
 TKJ  C29  C28  aromatic  1.390  0.020  1.390
 TKJ  C6   C1   single    1.529  0.020  1.529
 TKJ  C14  C9   aromatic  1.390  0.020  1.390
 TKJ  C14  C13  aromatic  1.389  0.020  1.389
 TKJ  C17  C18  single    1.500  0.020  1.500
 TKJ  C17  C34  single    1.528  0.020  1.528
 TKJ  C31  C26  aromatic  1.390  0.020  1.390
 TKJ  C9   C10  aromatic  1.382  0.020  1.382
 TKJ  C23  C22  aromatic  1.386  0.020  1.386
 TKJ  C23  C18  aromatic  1.390  0.020  1.390
 TKJ  C1   C7   single    1.519  0.020  1.519
 TKJ  C1   C2   single    1.537  0.020  1.537
 TKJ  S4   C3   single    1.787  0.020  1.787
 TKJ  S4   O39  double    1.465  0.020  1.465
 TKJ  N35  C7   single    1.343  0.020  1.343
 TKJ  N35  C34  single    1.449  0.020  1.449
 TKJ  C13  C12  aromatic  1.385  0.020  1.385
 TKJ  C7   O8   double    1.224  0.020  1.224
 TKJ  C22  C21  aromatic  1.393  0.020  1.393
 TKJ  C18  C19  aromatic  1.395  0.020  1.395
 TKJ  C3   C2   single    1.523  0.020  1.523
 TKJ  C28  C27  aromatic  1.387  0.020  1.387
 TKJ  C10  C11  aromatic  1.384  0.020  1.384
 TKJ  C26  C27  aromatic  1.393  0.020  1.393
 TKJ  C26  C25  single    1.507  0.020  1.507
 TKJ  C12  C11  aromatic  1.382  0.020  1.382
 TKJ  C11  F15  single    1.335  0.020  1.335
 TKJ  C21  C20  aromatic  1.394  0.020  1.394
 TKJ  C21  O24  single    1.348  0.020  1.348
 TKJ  C19  C20  aromatic  1.380  0.020  1.380
 TKJ  C25  O24  single    1.416  0.020  1.416
 TKJ  C1   H1   single    0.970  0.020  1.090
 TKJ  C2   H2   single    0.970  0.020  1.090
 TKJ  C2   H3   single    0.970  0.020  1.090
 TKJ  C3   H4   single    0.970  0.020  1.090
 TKJ  C3   H5   single    0.970  0.020  1.090
 TKJ  C5   H6   single    0.970  0.020  1.090
 TKJ  C5   H7   single    0.970  0.020  1.090
 TKJ  C6   H8   single    0.970  0.020  1.090
 TKJ  C6   H9   single    0.970  0.020  1.090
 TKJ  C9   H10  single    0.930  0.020  1.080
 TKJ  C10  H11  single    0.930  0.020  1.080
 TKJ  C12  H12  single    0.930  0.020  1.080
 TKJ  C13  H13  single    0.930  0.020  1.080
 TKJ  C19  H14  single    0.930  0.020  1.080
 TKJ  C20  H15  single    0.930  0.020  1.080
 TKJ  C22  H16  single    0.930  0.020  1.080
 TKJ  C23  H17  single    0.930  0.020  1.080
 TKJ  C25  H18  single    0.970  0.020  1.090
 TKJ  C25  H19  single    0.970  0.020  1.090
 TKJ  C27  H20  single    0.930  0.020  1.080
 TKJ  C28  H21  single    0.930  0.020  1.080
 TKJ  C29  H22  single    0.930  0.020  1.080
 TKJ  C30  H23  single    0.930  0.020  1.080
 TKJ  C31  H24  single    0.930  0.020  1.080
 TKJ  C34  H25  single    0.970  0.020  1.090
 TKJ  C34  H26  single    0.970  0.020  1.090
 TKJ  C36  H27  single    0.970  0.020  1.090
 TKJ  C36  H28  single    0.970  0.020  1.090
 TKJ  C37  H29  single    0.970  0.020  1.090
 TKJ  C37  H30  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
 TKJ  H1   C1   C7   110.00  3.000
 TKJ  H1   C1   C6   107.49  3.000
 TKJ  C7   C1   C6   110.72  3.000
 TKJ  H1   C1   C2   108.10  3.000
 TKJ  C7   C1   C2   108.20  3.000
 TKJ  C6   C1   C2   112.29  3.000
 TKJ  H3   C2   H2   106.57  3.000
 TKJ  H3   C2   C3   107.25  3.000
 TKJ  H2   C2   C3   109.96  3.000
 TKJ  H3   C2   C1   110.35  3.000
 TKJ  H2   C2   C1   109.86  3.000
 TKJ  C3   C2   C1   112.65  3.000
 TKJ  H5   C3   H4   108.49  3.000
 TKJ  H5   C3   S4   106.28  3.000
 TKJ  H4   C3   S4   107.06  3.000
 TKJ  H5   C3   C2   111.82  3.000
 TKJ  H4   C3   C2   111.93  3.000
 TKJ  S4   C3   C2   110.98  3.000
 TKJ  H7   C5   H6   108.50  3.000
 TKJ  H7   C5   S4   106.31  3.000
 TKJ  H6   C5   S4   106.92  3.000
 TKJ  H7   C5   C6   111.91  3.000
 TKJ  H6   C5   C6   112.00  3.000
 TKJ  S4   C5   C6   110.91  3.000
 TKJ  H9   C6   H8   106.85  3.000
 TKJ  H9   C6   C5   107.13  3.000
 TKJ  H8   C6   C5   109.95  3.000
 TKJ  H9   C6   C1   109.86  3.000
 TKJ  H8   C6   C1   110.88  3.000
 TKJ  C5   C6   C1   111.98  3.000
 TKJ  O39  S4   O38  118.11  3.000
 TKJ  O39  S4   C5   108.38  3.000
 TKJ  O38  S4   C5   109.93  3.000
 TKJ  O39  S4   C3   108.31  3.000
 TKJ  O38  S4   C3   109.55  3.000
 TKJ  C5   S4   C3   101.23  3.000
 TKJ  N35  C7   O8   121.83  3.000
 TKJ  O8   C7   C1   121.36  3.000
 TKJ  N35  C7   C1   116.76  3.000
 TKJ  H10  C9   C14  121.18  3.000
 TKJ  H10  C9   C10  119.37  3.000
 TKJ  C14  C9   C10  119.45  3.000
 TKJ  H11  C10  C11  120.50  3.000
 TKJ  H11  C10  C9   120.79  3.000
 TKJ  C11  C10  C9   118.70  3.000
 TKJ  F15  C11  C12  118.75  3.000
 TKJ  F15  C11  C10  118.68  3.000
 TKJ  C12  C11  C10  122.57  3.000
 TKJ  H12  C12  C13  120.78  3.000
 TKJ  H12  C12  C11  120.69  3.000
 TKJ  C13  C12  C11  118.53  3.000
 TKJ  H13  C13  C14  121.09  3.000
 TKJ  H13  C13  C12  119.35  3.000
 TKJ  C14  C13  C12  119.55  3.000
 TKJ  S16  C14  C13  119.25  3.000
 TKJ  C13  C14  C9   121.18  3.000
 TKJ  S16  C14  C9   119.57  3.000
 TKJ  O33  S16  O32  118.56  3.000
 TKJ  O33  S16  C17  109.02  3.000
 TKJ  O32  S16  C17  107.40  3.000
 TKJ  C17  S16  C14  105.16  3.000
 TKJ  O33  S16  C14  107.88  3.000
 TKJ  O32  S16  C14  108.03  3.000
 TKJ  C37  C17  C34  102.39  3.000
 TKJ  C34  C17  C18  115.30  3.000
 TKJ  C37  C17  C18  115.37  3.000
 TKJ  C34  C17  S16  109.20  3.000
 TKJ  C18  C17  S16  106.89  3.000
 TKJ  C37  C17  S16  107.36  3.000
 TKJ  C23  C18  C19  118.00  3.000
 TKJ  C19  C18  C17  121.08  3.000
 TKJ  C23  C18  C17  120.76  3.000
 TKJ  H14  C19  C20  118.17  3.000
 TKJ  H14  C19  C18  120.60  3.000
 TKJ  C20  C19  C18  121.22  3.000
 TKJ  H15  C20  C21  119.70  3.000
 TKJ  H15  C20  C19  120.08  3.000
 TKJ  C21  C20  C19  120.20  3.000
 TKJ  O24  C21  C22  124.61  3.000
 TKJ  O24  C21  C20  116.11  3.000
 TKJ  C22  C21  C20  119.27  3.000
 TKJ  H16  C22  C23  118.42  3.000
 TKJ  H16  C22  C21  121.77  3.000
 TKJ  C23  C22  C21  119.81  3.000
 TKJ  H17  C23  C22  118.08  3.000
 TKJ  H17  C23  C18  120.45  3.000
 TKJ  C22  C23  C18  121.47  3.000
 TKJ  C25  O24  C21  119.15  3.000
 TKJ  H19  C25  H18  106.75  3.000
 TKJ  H19  C25  C26  110.62  3.000
 TKJ  H18  C25  C26  110.25  3.000
 TKJ  H19  C25  O24  111.42  3.000
 TKJ  H18  C25  O24  104.57  3.000
 TKJ  C26  C25  O24  112.88  3.000
 TKJ  C31  C26  C27  119.04  3.000
 TKJ  C27  C26  C25  120.72  3.000
 TKJ  C31  C26  C25  120.22  3.000
 TKJ  H20  C27  C28  119.42  3.000
 TKJ  H20  C27  C26  120.20  3.000
 TKJ  C28  C27  C26  120.38  3.000
 TKJ  H21  C28  C29  119.95  3.000
 TKJ  H21  C28  C27  119.77  3.000
 TKJ  C29  C28  C27  120.28  3.000
 TKJ  H22  C29  C30  120.17  3.000
 TKJ  H22  C29  C28  120.23  3.000
 TKJ  C30  C29  C28  119.59  3.000
 TKJ  H23  C30  C31  119.83  3.000
 TKJ  H23  C30  C29  120.12  3.000
 TKJ  C31  C30  C29  120.05  3.000
 TKJ  H24  C31  C30  119.59  3.000
 TKJ  H24  C31  C26  119.76  3.000
 TKJ  C30  C31  C26  120.65  3.000
 TKJ  H26  C34  H25  106.93  3.000
 TKJ  H26  C34  N35  111.05  3.000
 TKJ  H25  C34  N35  111.24  3.000
 TKJ  H26  C34  C17  108.58  3.000
 TKJ  H25  C34  C17  114.59  3.000
 TKJ  N35  C34  C17  104.49  3.000
 TKJ  C36  N35  C34  112.71  3.000
 TKJ  C34  N35  C7   120.65  3.000
 TKJ  C36  N35  C7   126.39  3.000
 TKJ  H28  C36  H27  107.91  3.000
 TKJ  H28  C36  C37  111.57  3.000
 TKJ  H27  C36  C37  110.56  3.000
 TKJ  H28  C36  N35  111.15  3.000
 TKJ  H27  C36  N35  111.94  3.000
 TKJ  C37  C36  N35  103.74  3.000
 TKJ  H30  C37  H29  107.32  3.000
 TKJ  H30  C37  C36  110.23  3.000
 TKJ  H29  C37  C36  112.43  3.000
 TKJ  H30  C37  C17  107.10  3.000
 TKJ  H29  C37  C17  114.37  3.000
 TKJ  C36  C37  C17  105.26  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
 TKJ  CONST_01  C12  C13  C14  C9     0.00   0.0  0
 TKJ  CONST_02  C12  C11  C10  C9     0.00   0.0  0
 TKJ  CONST_03  C13  C14  C9   C10    0.00   0.0  0
 TKJ  CONST_04  C13  C12  C11  C10    0.00   0.0  0
 TKJ  CONST_05  C14  C9   C10  C11    0.00   0.0  0
 TKJ  CONST_06  C14  C13  C12  C11    0.00   0.0  0
 TKJ  CONST_07  C21  C22  C23  C18    0.00   0.0  0
 TKJ  CONST_08  C21  C20  C19  C18    0.00   0.0  0
 TKJ  CONST_09  C22  C23  C18  C19    0.00   0.0  0
 TKJ  CONST_10  C22  C21  C20  C19    0.00   0.0  0
 TKJ  CONST_11  C23  C22  C21  C20    0.00   0.0  0
 TKJ  CONST_12  C23  C18  C19  C20    0.00   0.0  0
 TKJ  CONST_13  C29  C30  C31  C26    0.00   0.0  0
 TKJ  CONST_14  C29  C28  C27  C26    0.00   0.0  0
 TKJ  CONST_15  C30  C29  C28  C27    0.00   0.0  0
 TKJ  CONST_16  C30  C31  C26  C27    0.00   0.0  0
 TKJ  CONST_17  C31  C30  C29  C28    0.00   0.0  0
 TKJ  CONST_18  C31  C26  C27  C28    0.00   0.0  0
 TKJ  CONST_19  C22  C23  C18  C17  180.00   0.0  0
 TKJ  CONST_20  C20  C19  C18  C17  180.00   0.0  0
 TKJ  CONST_21  F15  C11  C10  C9   180.00   0.0  0
 TKJ  CONST_22  S16  C14  C9   C10  180.00   0.0  0
 TKJ  CONST_23  S16  C14  C13  C12  180.00   0.0  0
 TKJ  CONST_24  F15  C11  C12  C13  180.00   0.0  0
 TKJ  CONST_25  O24  C21  C20  C19  180.00   0.0  0
 TKJ  CONST_26  O24  C21  C22  C23  180.00   0.0  0
 TKJ  CONST_27  C30  C31  C26  C25  180.00   0.0  0
 TKJ  CONST_28  C28  C27  C26  C25  180.00   0.0  0
 TKJ  CONST_29  C36  N35  C7   C1     0.00   0.0  0
 TKJ  CONST_30  C34  N35  C7   C1   180.00   0.0  0
 TKJ  CONST_31  H13  C13  C14  C9   180.00   0.0  0
 TKJ  CONST_32  H12  C12  C11  C10  180.00   0.0  0
 TKJ  CONST_33  H10  C9   C10  C11  180.00   0.0  0
 TKJ  CONST_34  H11  C10  C11  C12  180.00   0.0  0
 TKJ  CONST_35  H17  C23  C18  C17    0.00   0.0  0
 TKJ  CONST_36  H14  C19  C18  C17    0.00   0.0  0
 TKJ  CONST_37  H16  C22  C23  C18  180.00   0.0  0
 TKJ  CONST_38  H15  C20  C19  C18  180.00   0.0  0
 TKJ  CONST_39  H23  C30  C31  C26  180.00   0.0  0
 TKJ  CONST_40  H21  C28  C27  C26  180.00   0.0  0
 TKJ  CONST_41  H22  C29  C28  C27  180.00   0.0  0
 TKJ  CONST_42  H24  C31  C26  C27  180.00   0.0  0
 TKJ  CONST_43  H20  C27  C28  C29  180.00   0.0  0
 TKJ  CONST_44  C36  N35  C7   O8   180.00   0.0  0
 TKJ  CONST_45  C34  N35  C7   O8     0.00   0.0  0
 TKJ  Var_01    S4   C5   C6   C1   -61.28  30.0  1
 TKJ  Var_02    S4   C3   C2   C1    59.69  30.0  1
 TKJ  Var_03    C5   S4   C3   C2   -53.74  30.0  1
 TKJ  Var_04    C6   C5   S4   C3    54.61  30.0  1
 TKJ  Var_05    N35  C36  C37  C17   24.04  30.0  1
 TKJ  Var_06    C36  N35  C34  C17  -16.35  30.0  1
 TKJ  Var_07    C37  C36  N35  C34   -4.83  30.0  1
 TKJ  Var_08    C17  S16  C14  C9   -87.44  30.0  2
 TKJ  Var_09    C26  C25  O24  C21  -63.53  30.0  1
 TKJ  Var_10    C31  C26  C25  O24  142.15  30.0  2

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
 TKJ  chir_01  C1   C6   C7   C2   positiv
 TKJ  chir_02  C17  C34  C18  C37  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
 TKJ  plan-1  C9   0.020
 TKJ  plan-1  C10  0.020
 TKJ  plan-1  C11  0.020
 TKJ  plan-1  C12  0.020
 TKJ  plan-1  C13  0.020
 TKJ  plan-1  C14  0.020
 TKJ  plan-1  S16  0.020
 TKJ  plan-1  H10  0.020
 TKJ  plan-1  H11  0.020
 TKJ  plan-1  H12  0.020
 TKJ  plan-1  H13  0.020
 TKJ  plan-1  F15  0.020
 TKJ  plan-2  C17  0.020
 TKJ  plan-2  C18  0.020
 TKJ  plan-2  C19  0.020
 TKJ  plan-2  C20  0.020
 TKJ  plan-2  C21  0.020
 TKJ  plan-2  C22  0.020
 TKJ  plan-2  C23  0.020
 TKJ  plan-2  O24  0.020
 TKJ  plan-2  H14  0.020
 TKJ  plan-2  H15  0.020
 TKJ  plan-2  H16  0.020
 TKJ  plan-2  H17  0.020
 TKJ  plan-3  C25  0.020
 TKJ  plan-3  C26  0.020
 TKJ  plan-3  C27  0.020
 TKJ  plan-3  C28  0.020
 TKJ  plan-3  C29  0.020
 TKJ  plan-3  C30  0.020
 TKJ  plan-3  C31  0.020
 TKJ  plan-3  H20  0.020
 TKJ  plan-3  H21  0.020
 TKJ  plan-3  H22  0.020
 TKJ  plan-3  H23  0.020
 TKJ  plan-3  H24  0.020
 TKJ  plan-4  C1   0.020
 TKJ  plan-4  C7   0.020
 TKJ  plan-4  O8   0.020
 TKJ  plan-4  C34  0.020
 TKJ  plan-4  N35  0.020
 TKJ  plan-4  C36  0.020

