# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  3 10:25:27 2021
#   Inital geometry file: a 176 line input string
#   Ligand name: 2-(3-chlorophenyl)-2-methylpropyl [(2S)-3-cyclohexyl-1-({(1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl}amino)-1-oxopropan-2-yl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(COC(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@H](O)S)c3cccc(Cl)c3
#
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
 TKS  TKS  '2-(3-chlorophenyl)-2-methylpropyl [(2S)-3-cyclohexyl-1-({(1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl}amino)-1-oxopropan-2-yl]carbamate'  ligand  77  37  .  2022-03-23  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_TKS
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
 TKS  C10  C   CH2   0  -0.415  -2.5890  -4.0842  -52.5868
 TKS  C12  C   CH2   0  -0.430  -4.3247  -2.2657  -52.7119
 TKS  C13  C   CH2   0  -0.428  -3.4631  -1.3922  -51.8072
 TKS  C15  C   C     0   0.574   0.7832  -4.3770  -48.9087
 TKS  C11  C   CH2   0  -0.433  -3.4629  -3.2388  -53.5083
 TKS  C14  C   CH2   0  -0.430  -2.5828  -2.2347  -50.8886
 TKS  C17  C   CH1   0  -0.112   0.7950  -5.2330  -46.5973
 TKS  C18  C   CH2   0  -0.439   1.2296  -4.3601  -45.4218
 TKS  C20  C   C     0   0.573   2.6520  -2.3871  -44.6898
 TKS  C22  C   CH2   0  -0.262   4.5391  -2.6675  -46.0550
 TKS  C23  C   CH2   0  -0.468   3.5771  -3.8146  -46.3626
 TKS  C25  C   CH1   0  -0.049  -0.1944  -6.3171  -46.1796
 TKS  C29  C   CH3   0  -0.638   5.9731   0.6364  -50.8967
 TKS  C01  C   CH3   0  -0.673   5.7560  -1.7912  -51.3754
 TKS  C02  C   CT    0  -0.241   5.0129  -0.4544  -51.3898
 TKS  C03  C   CH2   0  -0.125   3.8530  -0.5151  -50.3971
 TKS  C07  C   CH1   0  -0.224   0.0900  -3.3824  -49.8428
 TKS  C08  C   CH2   0  -0.444  -0.8911  -4.1242  -50.7483
 TKS  C09  C   CH1   0  -0.226  -1.7178  -3.2239  -51.6690
 TKS  C19  C   CH1   0  -0.425   2.2399  -3.3024  -45.8314
 TKS  C30  C   CR6   0   0.207   4.4898  -0.0888  -52.7743
 TKS  C31  C   CR16  0  -0.275   3.8063   1.1154  -52.9545
 TKS  C32  C   CR6   0  -0.025   3.3264   1.4667  -54.2037
 TKS  C34  C   CR16  0  -0.237   3.5075   0.6514  -55.3103
 TKS  C35  C   CR16  0  -0.240   4.1881  -0.5415  -55.1338
 TKS  C36  C   CR16  0  -0.320   4.6706  -0.9090  -53.8838
 TKS  N06  N   NH1   0  -0.658   1.0702  -2.6816  -50.6336
 TKS  N16  N   NH1   0  -0.623   0.2649  -4.4309  -47.6723
 TKS  N21  N   NH1   0  -0.629   3.9499  -2.0896  -44.8647
 TKS  O04  O   O2    0  -0.476   2.9009  -1.4574  -50.8770
 TKS  O27  O   O     0  -0.489   1.7209  -5.0548  -49.2970
 TKS  O28  O   O     0  -0.508   1.8172  -1.4166  -48.9044
 TKS  CL3  CL  CL    0  -0.134   2.4758   2.9694  -54.3881
 TKS  S1   S   S2    0  -0.276  -1.8140  -5.6064  -45.6316
 TKS  H1   H   HCH2  0   0.207  -3.2291  -4.7279  -51.9710
 TKS  H2   H   HCH2  0   0.226  -1.9539  -4.7518  -53.1763
 TKS  H3   H   HCH2  0   0.226  -4.9183  -1.6437  -53.3863
 TKS  H4   H   HCH2  0   0.208  -5.0376  -2.8293  -52.0996
 TKS  H5   H   HCH2  0   0.209  -2.8269  -0.7486  -52.4246
 TKS  H6   H   HCH2  0   0.227  -4.0907  -0.7256  -51.2108
 TKS  H7   H   HCH2  0   0.227  -4.0898  -3.8869  -54.1253
 TKS  H8   H   HCH2  0   0.209  -2.8239  -2.6768  -54.1986
 TKS  H9   H   HCH2  0   0.231  -1.9595  -1.5708  -50.2844
 TKS  H10  H   HCH2  0   0.208  -3.2158  -2.7914  -50.1858
 TKS  H11  H   HCH1  0   0.284   1.6721  -5.7536  -46.9889
 TKS  H12  H   HCH2  0   0.241   0.3571  -3.8752  -44.9761
 TKS  H13  H   HCH2  0   0.246   1.6637  -5.0057  -44.6525
 TKS  H14  H   HCH2  0   0.252   5.5572  -3.0055  -45.8662
 TKS  H15  H   HCH2  0   0.232   4.5692  -1.9405  -46.8733
 TKS  H16  H   HCH2  0   0.257   3.5534  -4.0661  -47.4205
 TKS  H17  H   HCH2  0   0.243   3.8788  -4.7092  -45.8104
 TKS  H18  H   HCH1  0   0.266   0.2157  -6.8616  -45.3222
 TKS  H19  H   HCH3  0   0.237   5.4836   1.6065  -50.8069
 TKS  H20  H   HCH3  0   0.238   6.3768   0.3781  -49.9157
 TKS  H21  H   HCH3  0   0.245   6.8117   0.7459  -51.5844
 TKS  H22  H   HCH3  0   0.241   6.0985  -2.0082  -50.3621
 TKS  H23  H   HCH3  0   0.243   5.1338  -2.6262  -51.6976
 TKS  H24  H   HCH3  0   0.240   6.6380  -1.7621  -52.0167
 TKS  H25  H   HCH2  0   0.241   4.2337  -0.8141  -49.4163
 TKS  H26  H   HCH2  0   0.240   3.3822   0.4655  -50.2811
 TKS  H27  H   HCH1  0   0.272  -0.4552  -2.6511  -49.2413
 TKS  H28  H   HCH2  0   0.245  -1.5691  -4.7019  -50.1121
 TKS  H29  H   HCH2  0   0.245  -0.3365  -4.8527  -51.3503
 TKS  H30  H   HCH1  0   0.217  -1.0307  -2.6500  -52.3047
 TKS  H31  H   HCH1  0   0.294   1.7897  -2.6480  -46.5881
 TKS  H32  H   HCR6  0   0.271   3.6409   1.7917  -52.1252
 TKS  H33  H   HCR6  0   0.278   3.1293   0.9396  -56.2814
 TKS  H34  H   HCR6  0   0.266   4.3436  -1.1951  -55.9821
 TKS  H35  H   HCR6  0   0.259   5.1931  -1.8506  -53.7907
 TKS  H36  H   HNH1  0   0.400   1.3324  -3.0809  -51.5222
 TKS  H37  H   HNH1  0   0.397  -0.4801  -3.7903  -47.4418
 TKS  H38  H   HNH1  0   0.396   4.4202  -1.3930  -44.3077
 TKS  H39  H   HOH1  0   0.464  -0.9283  -7.9021  -46.9949
 TKS  H40  H   HSH1  0   0.228  -1.5325  -5.5027  -44.3281
 TKS  O26  O   OH1   0  -0.630  -0.4238  -7.1317  -47.2773
 TKS  C05  C   C     0   0.771   1.9270  -1.8234  -50.0429
 TKS  O24  O   O     0  -0.497   1.9323  -1.9790  -43.7916

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
 TKS  C35  C36  aromatic  1.389  0.020  1.389
 TKS  C35  C34  aromatic  1.385  0.020  1.385
 TKS  C11  C12  single    1.524  0.020  1.524
 TKS  C11  C10  single    1.526  0.020  1.526
 TKS  C36  C30  aromatic  1.392  0.020  1.392
 TKS  C12  C13  single    1.524  0.020  1.524
 TKS  C34  C32  aromatic  1.386  0.020  1.386
 TKS  C01  C02  single    1.530  0.020  1.530
 TKS  C10  C09  single    1.530  0.020  1.530
 TKS  C13  C14  single    1.526  0.020  1.526
 TKS  C30  C02  single    1.525  0.020  1.525
 TKS  C30  C31  aromatic  1.396  0.020  1.396
 TKS  C02  C29  single    1.535  0.020  1.535
 TKS  C02  C03  single    1.528  0.020  1.528
 TKS  C09  C14  single    1.528  0.020  1.528
 TKS  C09  C08  single    1.530  0.020  1.530
 TKS  C32  C31  aromatic  1.384  0.020  1.384
 TKS  C32  CL3  single    1.737  0.020  1.737
 TKS  O04  C03  single    1.423  0.020  1.423
 TKS  O04  C05  single    1.333  0.020  1.333
 TKS  N06  C05  single    1.349  0.020  1.349
 TKS  N06  C07  single    1.441  0.020  1.441
 TKS  C08  C07  single    1.527  0.020  1.527
 TKS  C05  O28  double    1.214  0.020  1.214
 TKS  C07  C15  single    1.531  0.020  1.531
 TKS  O27  C15  double    1.220  0.020  1.220
 TKS  C15  N16  single    1.342  0.020  1.342
 TKS  N16  C17  single    1.442  0.020  1.442
 TKS  O26  C25  single    1.386  0.020  1.386
 TKS  C23  C22  single    1.528  0.020  1.528
 TKS  C23  C19  single    1.527  0.020  1.527
 TKS  C17  C25  single    1.526  0.020  1.526
 TKS  C17  C18  single    1.527  0.020  1.527
 TKS  C22  N21  single    1.448  0.020  1.448
 TKS  C19  C18  single    1.519  0.020  1.519
 TKS  C19  C20  single    1.520  0.020  1.520
 TKS  N21  C20  single    1.343  0.020  1.343
 TKS  C20  O24  double    1.221  0.020  1.221
 TKS  C25  S1   single    1.852  0.020  1.852
 TKS  C10  H1   single    0.970  0.020  1.090
 TKS  C10  H2   single    0.970  0.020  1.090
 TKS  C12  H3   single    0.970  0.020  1.090
 TKS  C12  H4   single    0.970  0.020  1.090
 TKS  C13  H5   single    0.970  0.020  1.090
 TKS  C13  H6   single    0.970  0.020  1.090
 TKS  C11  H7   single    0.970  0.020  1.090
 TKS  C11  H8   single    0.970  0.020  1.090
 TKS  C14  H9   single    0.970  0.020  1.090
 TKS  C14  H10  single    0.970  0.020  1.090
 TKS  C17  H11  single    0.970  0.020  1.090
 TKS  C18  H12  single    0.970  0.020  1.090
 TKS  C18  H13  single    0.970  0.020  1.090
 TKS  C22  H14  single    0.970  0.020  1.090
 TKS  C22  H15  single    0.970  0.020  1.090
 TKS  C23  H16  single    0.970  0.020  1.090
 TKS  C23  H17  single    0.970  0.020  1.090
 TKS  C25  H18  single    0.970  0.020  1.090
 TKS  C29  H19  single    0.970  0.020  1.090
 TKS  C29  H20  single    0.970  0.020  1.090
 TKS  C29  H21  single    0.970  0.020  1.090
 TKS  C01  H22  single    0.970  0.020  1.090
 TKS  C01  H23  single    0.970  0.020  1.090
 TKS  C01  H24  single    0.970  0.020  1.090
 TKS  C03  H25  single    0.970  0.020  1.090
 TKS  C03  H26  single    0.970  0.020  1.090
 TKS  C07  H27  single    0.970  0.020  1.090
 TKS  C08  H28  single    0.970  0.020  1.090
 TKS  C08  H29  single    0.970  0.020  1.090
 TKS  C09  H30  single    0.970  0.020  1.090
 TKS  C19  H31  single    0.970  0.020  1.090
 TKS  C31  H32  single    0.930  0.020  1.080
 TKS  C34  H33  single    0.930  0.020  1.080
 TKS  C35  H34  single    0.930  0.020  1.080
 TKS  C36  H35  single    0.930  0.020  1.080
 TKS  N06  H36  single    0.890  0.020  1.040
 TKS  N16  H37  single    0.860  0.020  1.020
 TKS  N21  H38  single    0.860  0.020  1.020
 TKS  O26  H39  single    0.850  0.020  0.980
 TKS  S1   H40  single    1.200  0.020  1.300

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
 TKS  H2   C10  H1   106.45  3.000
 TKS  H2   C10  C09  109.62  3.000
 TKS  H1   C10  C09  108.99  3.000
 TKS  H2   C10  C11  110.19  3.000
 TKS  H1   C10  C11  109.27  3.000
 TKS  C09  C10  C11  112.14  3.000
 TKS  H4   C12  H3   106.51  3.000
 TKS  H4   C12  C11  109.35  3.000
 TKS  H3   C12  C11  110.37  3.000
 TKS  H4   C12  C13  109.32  3.000
 TKS  H3   C12  C13  110.32  3.000
 TKS  C11  C12  C13  110.87  3.000
 TKS  H6   C13  H5   106.42  3.000
 TKS  H6   C13  C14  109.85  3.000
 TKS  H5   C13  C14  109.19  3.000
 TKS  H6   C13  C12  110.41  3.000
 TKS  H5   C13  C12  109.30  3.000
 TKS  C14  C13  C12  111.53  3.000
 TKS  O27  C15  N16  124.59  3.000
 TKS  N16  C15  C07  114.43  3.000
 TKS  O27  C15  C07  120.98  3.000
 TKS  H8   C11  H7   106.44  3.000
 TKS  H8   C11  C12  109.35  3.000
 TKS  H7   C11  C12  110.44  3.000
 TKS  H8   C11  C10  109.31  3.000
 TKS  H7   C11  C10  109.95  3.000
 TKS  C12  C11  C10  111.22  3.000
 TKS  H10  C14  H9   106.45  3.000
 TKS  H10  C14  C09  108.98  3.000
 TKS  H9   C14  C09  110.65  3.000
 TKS  H10  C14  C13  109.44  3.000
 TKS  H9   C14  C13  109.05  3.000
 TKS  C09  C14  C13  112.11  3.000
 TKS  H11  C17  N16  107.03  3.000
 TKS  H11  C17  C25  106.26  3.000
 TKS  N16  C17  C25  111.15  3.000
 TKS  H11  C17  C18  108.65  3.000
 TKS  C25  C17  C18  112.33  3.000
 TKS  N16  C17  C18  111.13  3.000
 TKS  H13  C18  H12  106.96  3.000
 TKS  H13  C18  C19  109.67  3.000
 TKS  H12  C18  C19  109.38  3.000
 TKS  H13  C18  C17  108.47  3.000
 TKS  H12  C18  C17  109.89  3.000
 TKS  C19  C18  C17  112.31  3.000
 TKS  O24  C20  N21  126.25  3.000
 TKS  O24  C20  C19  126.43  3.000
 TKS  N21  C20  C19  107.32  3.000
 TKS  H15  C22  H14  108.05  3.000
 TKS  H15  C22  N21  111.12  3.000
 TKS  H14  C22  N21  111.20  3.000
 TKS  H15  C22  C23  111.42  3.000
 TKS  H14  C22  C23  112.98  3.000
 TKS  N21  C22  C23  102.05  3.000
 TKS  H17  C23  H16  107.94  3.000
 TKS  H17  C23  C19  109.89  3.000
 TKS  H16  C23  C19  113.38  3.000
 TKS  H17  C23  C22  109.80  3.000
 TKS  H16  C23  C22  112.52  3.000
 TKS  C19  C23  C22  103.26  3.000
 TKS  H18  C25  S1   106.65  3.000
 TKS  H18  C25  O26  112.94  3.000
 TKS  S1   C25  O26  108.37  3.000
 TKS  H18  C25  C17  108.94  3.000
 TKS  S1   C25  C17  112.05  3.000
 TKS  O26  C25  C17  107.95  3.000
 TKS  H21  C29  H20  107.83  3.000
 TKS  H21  C29  H19  107.94  3.000
 TKS  H20  C29  H19  107.61  3.000
 TKS  H21  C29  C02  110.49  3.000
 TKS  H20  C29  C02  110.60  3.000
 TKS  H19  C29  C02  112.21  3.000
 TKS  H24  C01  H23  107.95  3.000
 TKS  H24  C01  H22  107.31  3.000
 TKS  H23  C01  H22  107.53  3.000
 TKS  H24  C01  C02  111.34  3.000
 TKS  H23  C01  C02  112.92  3.000
 TKS  H22  C01  C02  109.57  3.000
 TKS  C30  C02  C03  109.82  3.000
 TKS  C03  C02  C01  109.14  3.000
 TKS  C30  C02  C01  112.64  3.000
 TKS  C03  C02  C29  107.12  3.000
 TKS  C30  C02  C29  109.64  3.000
 TKS  C01  C02  C29  108.32  3.000
 TKS  H26  C03  H25  107.45  3.000
 TKS  H26  C03  O04  109.96  3.000
 TKS  H25  C03  O04  110.75  3.000
 TKS  H26  C03  C02  111.10  3.000
 TKS  H25  C03  C02  109.22  3.000
 TKS  O04  C03  C02  108.37  3.000
 TKS  H27  C07  N06  108.42  3.000
 TKS  H27  C07  C08  109.33  3.000
 TKS  N06  C07  C08  110.35  3.000
 TKS  H27  C07  C15  108.96  3.000
 TKS  C08  C07  C15  109.70  3.000
 TKS  N06  C07  C15  110.05  3.000
 TKS  H29  C08  H28  106.38  3.000
 TKS  H29  C08  C09  109.51  3.000
 TKS  H28  C08  C09  109.00  3.000
 TKS  H29  C08  C07  108.87  3.000
 TKS  H28  C08  C07  108.04  3.000
 TKS  C09  C08  C07  114.70  3.000
 TKS  H30  C09  C08  108.53  3.000
 TKS  H30  C09  C14  108.15  3.000
 TKS  C08  C09  C14  112.29  3.000
 TKS  H30  C09  C10  107.63  3.000
 TKS  C08  C09  C10  109.73  3.000
 TKS  C14  C09  C10  110.36  3.000
 TKS  H31  C19  C23  108.62  3.000
 TKS  H31  C19  C20  105.67  3.000
 TKS  C23  C19  C20  103.05  3.000
 TKS  H31  C19  C18  109.18  3.000
 TKS  C20  C19  C18  113.40  3.000
 TKS  C23  C19  C18  116.27  3.000
 TKS  C36  C30  C31  117.97  3.000
 TKS  C31  C30  C02  119.47  3.000
 TKS  C36  C30  C02  122.55  3.000
 TKS  H32  C31  C32  118.68  3.000
 TKS  H32  C31  C30  120.97  3.000
 TKS  C32  C31  C30  120.35  3.000
 TKS  CL3  C32  C34  119.22  3.000
 TKS  CL3  C32  C31  119.04  3.000
 TKS  C34  C32  C31  121.74  3.000
 TKS  H33  C34  C35  121.06  3.000
 TKS  H33  C34  C32  120.96  3.000
 TKS  C35  C34  C32  117.98  3.000
 TKS  H34  C35  C36  119.71  3.000
 TKS  H34  C35  C34  119.41  3.000
 TKS  C36  C35  C34  120.88  3.000
 TKS  H35  C36  C35  118.41  3.000
 TKS  H35  C36  C30  120.51  3.000
 TKS  C35  C36  C30  121.08  3.000
 TKS  H36  N06  C07  117.88  3.000
 TKS  H36  N06  C05  118.20  3.000
 TKS  C07  N06  C05  120.07  3.000
 TKS  H37  N16  C17  117.01  3.000
 TKS  H37  N16  C15  118.04  3.000
 TKS  C17  N16  C15  124.56  3.000
 TKS  H38  N21  C22  122.67  3.000
 TKS  H38  N21  C20  122.14  3.000
 TKS  C22  N21  C20  114.31  3.000
 TKS  C05  O04  C03  117.36  3.000
 TKS  H40  S1   C25   97.71  3.000
 TKS  H39  O26  C25  108.94  3.000
 TKS  O28  C05  O04  124.10  3.000
 TKS  O28  C05  N06  124.50  3.000
 TKS  O04  C05  N06  111.39  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
 TKS  CONST_01  C34  C35  C36  C30     0.00   0.0  0
 TKS  CONST_02  C34  C32  C31  C30     0.00   0.0  0
 TKS  CONST_03  C35  C36  C30  C31     0.00   0.0  0
 TKS  CONST_04  C35  C34  C32  C31     0.00   0.0  0
 TKS  CONST_05  C36  C35  C34  C32     0.00   0.0  0
 TKS  CONST_06  C36  C30  C31  C32     0.00   0.0  0
 TKS  CONST_07  C19  C20  N21  C22     0.00   0.0  0
 TKS  CONST_08  C35  C36  C30  C02   180.00   0.0  0
 TKS  CONST_09  C32  C31  C30  C02   180.00   0.0  0
 TKS  CONST_10  CL3  C32  C31  C30   180.00   0.0  0
 TKS  CONST_11  CL3  C32  C34  C35   180.00   0.0  0
 TKS  CONST_12  O24  C20  N21  C22   180.00   0.0  0
 TKS  CONST_13  H34  C35  C36  C30   180.00   0.0  0
 TKS  CONST_14  H35  C36  C30  C31   180.00   0.0  0
 TKS  CONST_15  H33  C34  C32  C31   180.00   0.0  0
 TKS  CONST_16  H32  C31  C32  C34   180.00   0.0  0
 TKS  CONST_17  H38  N21  C20  C19   180.00   0.0  0
 TKS  CONST_18  C07  C15  N16  C17   180.00   0.0  0
 TKS  CONST_19  O27  C15  N16  C17     0.00   0.0  0
 TKS  CONST_20  H37  N16  C15  C07     0.00   0.0  0
 TKS  Var_01    C13  C12  C11  C10    55.47  30.0  1
 TKS  Var_02    C09  C10  C11  C12   -55.68  30.0  1
 TKS  Var_03    C09  C14  C13  C12    55.18  30.0  1
 TKS  Var_04    C14  C13  C12  C11   -55.30  30.0  1
 TKS  Var_05    C23  C22  N21  C20   -20.58  30.0  1
 TKS  Var_06    N21  C22  C23  C19    30.08  30.0  1
 TKS  Var_07    C36  C30  C02  C29   121.35  30.0  3
 TKS  Var_08    O04  C03  C02  C30    57.18  30.0  3
 TKS  Var_09    H22  C01  C02  C30  -179.40  30.0  3
 TKS  Var_10    H19  C29  C02  C30    61.23  30.0  3
 TKS  Var_11    N06  C05  O04  C03   177.91  30.0  3
 TKS  Var_12    O04  C05  N06  C07   168.87  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
 TKS  chir_01  C17  N16  C25  C18  positiv
 TKS  chir_02  C25  S1   O26  C17  negativ
 TKS  chir_03  C07  N06  C08  C15  negativ
 TKS  chir_04  C09  C08  C14  C10  positiv
 TKS  chir_05  C19  C23  C18  C20  negativ

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
 TKS  plan-1  C15  0.020
 TKS  plan-1  C17  0.020
 TKS  plan-1  C07  0.020
 TKS  plan-1  N16  0.020
 TKS  plan-1  O27  0.020
 TKS  plan-1  H37  0.020
 TKS  plan-2  C02  0.020
 TKS  plan-2  C30  0.020
 TKS  plan-2  C31  0.020
 TKS  plan-2  C32  0.020
 TKS  plan-2  C34  0.020
 TKS  plan-2  C35  0.020
 TKS  plan-2  C36  0.020
 TKS  plan-2  CL3  0.020
 TKS  plan-2  H32  0.020
 TKS  plan-2  H33  0.020
 TKS  plan-2  H34  0.020
 TKS  plan-2  H35  0.020
 TKS  plan-3  C20  0.020
 TKS  plan-3  C22  0.020
 TKS  plan-3  C19  0.020
 TKS  plan-3  N21  0.020
 TKS  plan-3  H38  0.020
 TKS  plan-3  O24  0.020
 TKS  plan-4  N06  0.020
 TKS  plan-4  O04  0.020
 TKS  plan-4  O28  0.020
 TKS  plan-4  C05  0.020

