# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 29 20:38:49 2021
#   Inital geometry file: a 173 line input string
#   Ligand name: [(3R,5R,6S)-1-[(2S)-1-(tert-butylsulfonyl)butan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@@H](C[S](=O)(=O)C(C)(C)C)N1[C@@H]([C@H](C[C@](C)(CC(O)=O)C1=O)c2cccc(Cl)c2)c3ccc(Cl)cc3
#
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
 2SW  2SW  '[(3R,5R,6S)-1-[(2S)-1-(tert-butylsulfonyl)butan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid'  ligand  72  37  .  2021-08-04  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_2SW
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
 2SW  C17  C   CR16  0  -0.276  -16.2240   2.7956  -15.8022
 2SW  C16  C   CR6   0  -0.019  -17.1928   3.7809  -15.6943
 2SW  CL2  CL  CL    0  -0.132  -17.0337   4.9877  -14.4575
 2SW  C15  C   CR16  0  -0.232  -18.2808   3.8246  -16.5499
 2SW  C14  C   CR16  0  -0.244  -18.3869   2.8511  -17.5338
 2SW  C13  C   CR16  0  -0.312  -17.4246   1.8607  -17.6549
 2SW  C6   C   CR6   0   0.205  -16.3348   1.8223  -16.7883
 2SW  C2   C   CH1   0  -0.397  -15.2727   0.7613  -16.9224
 2SW  C3   C   CH2   0  -0.409  -15.8370  -0.6460  -16.9217
 2SW  C4   C   CT    0  -0.235  -14.7205  -1.6836  -16.9308
 2SW  C21  C   CH2   0  -0.539  -13.8869  -1.6864  -15.6186
 2SW  C23  C   C     0   0.528  -14.7287  -1.8595  -14.3832
 2SW  O3   O   OH1   0  -0.585  -14.9737  -0.7057  -13.7709
 2SW  O2   O   O     0  -0.436  -15.1486  -2.9170  -13.9824
 2SW  C24  C   CH3   0  -0.644  -15.3312  -3.0617  -17.1945
 2SW  C5   C   C     0   0.642  -13.7016  -1.3900  -18.0341
 2SW  O1   O   O     0  -0.494  -12.9380  -2.2747  -18.3926
 2SW  N1   N   NT    0  -0.509  -13.6435  -0.1532  -18.5814
 2SW  C18  C   CH1   0  -0.073  -12.8049   0.0503  -19.7689
 2SW  C19  C   CH2   0  -0.428  -11.2957  -0.0540  -19.5033
 2SW  C22  C   CH3   0  -0.677  -10.4927   0.8248  -20.4522
 2SW  C20  C   CH2   0  -0.625  -13.1983  -0.8427  -20.9480
 2SW  C1   C   CH1   0  -0.105  -14.4872   0.9900  -18.2178
 2SW  C7   C   CR6   0   0.130  -13.6741   2.2581  -18.0918
 2SW  C8   C   CR16  0  -0.298  -12.5811   2.3261  -17.2336
 2SW  C9   C   CR16  0  -0.198  -11.8678   3.5034  -17.0801
 2SW  C10  C   CR6   0  -0.053  -12.2626   4.6279  -17.7901
 2SW  CL1  CL  CL    0  -0.130  -11.3762   6.1064  -17.6014
 2SW  C11  C   CR16  0  -0.196  -13.3490   4.5885  -18.6473
 2SW  C12  C   CR16  0  -0.297  -14.0458   3.3974  -18.7931
 2SW  S1   S   S     0   1.239  -14.9234  -0.6218  -21.4093
 2SW  O4   O   OS    0  -0.680  -15.1784   0.8207  -21.5258
 2SW  O5   O   OS    0  -0.668  -15.7597  -1.3818  -20.4730
 2SW  C25  C   CT    0  -0.270  -15.1087  -1.3671  -23.0718
 2SW  C26  C   CH3   0  -0.645  -16.5990  -1.2624  -23.3943
 2SW  C27  C   CH3   0  -0.654  -14.6644  -2.8239  -23.0106
 2SW  C28  C   CH3   0  -0.646  -14.2846  -0.5679  -24.0736
 2SW  H1   H   HCR6  0   0.271  -15.3803   2.7846  -15.1239
 2SW  H2   H   HCR6  0   0.279  -19.0299   4.5984  -16.4537
 2SW  H3   H   HCR6  0   0.268  -19.2306   2.8705  -18.2108
 2SW  H4   H   HCR6  0   0.255  -17.5303   1.1168  -18.4352
 2SW  H5   H   HCH1  0   0.271  -14.5911   0.8712  -16.0750
 2SW  H6   H   HCH2  0   0.263  -16.4984  -0.7936  -16.0653
 2SW  H7   H   HCH2  0   0.258  -16.4583  -0.7935  -17.8096
 2SW  H8   H   HCH2  0   0.295  -13.1804  -2.5160  -15.6664
 2SW  H9   H   HCH2  0   0.275  -13.3012  -0.7689  -15.5382
 2SW  H10  H   HOH1  0   0.481  -15.5383  -0.8541  -12.9969
 2SW  H11  H   HCH3  0   0.237  -16.1209  -3.2690  -16.4736
 2SW  H12  H   HCH3  0   0.242  -15.7785  -3.0900  -18.1883
 2SW  H13  H   HCH3  0   0.240  -14.5930  -3.8579  -17.1263
 2SW  H14  H   HCH1  0   0.283  -12.9939   1.0772  -20.0845
 2SW  H15  H   HCH2  0   0.243  -10.9673  -1.0905  -19.5744
 2SW  H16  H   HCH2  0   0.244  -11.1050   0.2636  -18.4773
 2SW  H17  H   HCH3  0   0.241   -9.4235   0.7034  -20.2797
 2SW  H18  H   HCH3  0   0.224  -10.6797   0.5828  -21.5000
 2SW  H19  H   HCH3  0   0.226  -10.7352   1.8790  -20.3080
 2SW  H20  H   HCH2  0   0.315  -13.0433  -1.8995  -20.7446
 2SW  H21  H   HCH2  0   0.305  -12.5952  -0.5668  -21.8145
 2SW  H22  H   HCH1  0   0.272  -15.2129   1.1355  -19.0244
 2SW  H23  H   HCR6  0   0.262  -12.2682   1.4529  -16.6730
 2SW  H24  H   HCR6  0   0.281  -11.0172   3.5440  -16.4135
 2SW  H25  H   HCR6  0   0.279  -13.6493   5.4684  -19.1999
 2SW  H26  H   HCR6  0   0.261  -14.8901   3.3587  -19.4703
 2SW  H27  H   HCH3  0   0.254  -17.2097  -1.8419  -22.7037
 2SW  H28  H   HCH3  0   0.251  -16.9458  -0.2290  -23.3903
 2SW  H29  H   HCH3  0   0.259  -16.7613  -1.6605  -24.3961
 2SW  H30  H   HCH3  0   0.254  -15.2120  -3.3855  -22.2545
 2SW  H31  H   HCH3  0   0.262  -14.8656  -3.2870  -23.9773
 2SW  H32  H   HCH3  0   0.253  -13.5962  -2.9270  -22.8181
 2SW  H33  H   HCH3  0   0.245  -13.2146  -0.6102  -23.8690
 2SW  H34  H   HCH3  0   0.260  -14.4363  -0.9969  -25.0646
 2SW  H35  H   HCH3  0   0.255  -14.5907   0.4762  -24.1138

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
 2SW  C28  C25  single    1.524  0.020  1.524
 2SW  C26  C25  single    1.528  0.020  1.528
 2SW  C27  C25  single    1.524  0.020  1.524
 2SW  C25  S1   single    1.831  0.020  1.831
 2SW  O4   S1   double    1.469  0.020  1.469
 2SW  S1   C20  single    1.799  0.020  1.799
 2SW  S1   O5   double    1.468  0.020  1.468
 2SW  C20  C18  single    1.530  0.020  1.530
 2SW  C22  C19  single    1.522  0.020  1.522
 2SW  C18  C19  single    1.536  0.020  1.536
 2SW  C18  N1   single    1.468  0.020  1.468
 2SW  C11  C12  aromatic  1.388  0.020  1.388
 2SW  C11  C10  aromatic  1.384  0.020  1.384
 2SW  C12  C7   aromatic  1.389  0.020  1.389
 2SW  N1   C1   single    1.467  0.020  1.467
 2SW  N1   C5   single    1.354  0.020  1.354
 2SW  CL1  C10  single    1.734  0.020  1.734
 2SW  C10  C9   aromatic  1.387  0.020  1.387
 2SW  C7   C1   single    1.512  0.020  1.512
 2SW  C7   C8   aromatic  1.391  0.020  1.391
 2SW  O1   C5   double    1.222  0.020  1.222
 2SW  C1   C2   single    1.532  0.020  1.532
 2SW  C5   C4   single    1.530  0.020  1.530
 2SW  C9   C8   aromatic  1.385  0.020  1.385
 2SW  C13  C14  aromatic  1.386  0.020  1.386
 2SW  C13  C6   aromatic  1.393  0.020  1.393
 2SW  C24  C4   single    1.530  0.020  1.530
 2SW  C14  C15  aromatic  1.388  0.020  1.388
 2SW  C2   C3   single    1.516  0.020  1.516
 2SW  C2   C6   single    1.507  0.020  1.507
 2SW  C4   C3   single    1.524  0.020  1.524
 2SW  C4   C21  single    1.555  0.020  1.555
 2SW  C6   C17  aromatic  1.390  0.020  1.390
 2SW  C15  C16  aromatic  1.385  0.020  1.385
 2SW  C17  C16  aromatic  1.386  0.020  1.386
 2SW  C21  C23  single    1.505  0.020  1.505
 2SW  C16  CL2  single    1.735  0.020  1.735
 2SW  C23  O2   double    1.206  0.020  1.206
 2SW  C23  O3   single    1.329  0.020  1.329
 2SW  C17  H1   single    0.930  0.020  1.080
 2SW  C15  H2   single    0.930  0.020  1.080
 2SW  C14  H3   single    0.930  0.020  1.080
 2SW  C13  H4   single    0.930  0.020  1.080
 2SW  C2   H5   single    0.970  0.020  1.090
 2SW  C3   H6   single    0.970  0.020  1.090
 2SW  C3   H7   single    0.970  0.020  1.090
 2SW  C21  H8   single    0.970  0.020  1.090
 2SW  C21  H9   single    0.970  0.020  1.090
 2SW  O3   H10  single    0.850  0.020  0.980
 2SW  C24  H11  single    0.970  0.020  1.090
 2SW  C24  H12  single    0.970  0.020  1.090
 2SW  C24  H13  single    0.970  0.020  1.090
 2SW  C18  H14  single    0.970  0.020  1.090
 2SW  C19  H15  single    0.970  0.020  1.090
 2SW  C19  H16  single    0.970  0.020  1.090
 2SW  C22  H17  single    0.970  0.020  1.090
 2SW  C22  H18  single    0.970  0.020  1.090
 2SW  C22  H19  single    0.970  0.020  1.090
 2SW  C20  H20  single    0.970  0.020  1.090
 2SW  C20  H21  single    0.970  0.020  1.090
 2SW  C1   H22  single    0.970  0.020  1.090
 2SW  C8   H23  single    0.930  0.020  1.080
 2SW  C9   H24  single    0.930  0.020  1.080
 2SW  C11  H25  single    0.930  0.020  1.080
 2SW  C12  H26  single    0.930  0.020  1.080
 2SW  C26  H27  single    0.970  0.020  1.090
 2SW  C26  H28  single    0.970  0.020  1.090
 2SW  C26  H29  single    0.970  0.020  1.090
 2SW  C27  H30  single    0.970  0.020  1.090
 2SW  C27  H31  single    0.970  0.020  1.090
 2SW  C27  H32  single    0.970  0.020  1.090
 2SW  C28  H33  single    0.970  0.020  1.090
 2SW  C28  H34  single    0.970  0.020  1.090
 2SW  C28  H35  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
 2SW  H1   C17  C6   119.96  3.000
 2SW  H1   C17  C16  120.21  3.000
 2SW  C6   C17  C16  119.82  3.000
 2SW  C15  C16  CL2  119.37  3.000
 2SW  CL2  C16  C17  119.06  3.000
 2SW  C15  C16  C17  121.56  3.000
 2SW  H2   C15  C14  120.80  3.000
 2SW  H2   C15  C16  120.79  3.000
 2SW  C14  C15  C16  118.42  3.000
 2SW  H3   C14  C13  119.97  3.000
 2SW  H3   C14  C15  119.38  3.000
 2SW  C13  C14  C15  120.66  3.000
 2SW  H4   C13  C6   120.37  3.000
 2SW  H4   C13  C14  119.07  3.000
 2SW  C6   C13  C14  120.56  3.000
 2SW  C2   C6   C13  121.02  3.000
 2SW  C2   C6   C17  119.99  3.000
 2SW  C13  C6   C17  118.98  3.000
 2SW  H5   C2   C1   108.71  3.000
 2SW  H5   C2   C3   108.97  3.000
 2SW  C1   C2   C3   109.25  3.000
 2SW  H5   C2   C6   107.44  3.000
 2SW  C3   C2   C6   113.02  3.000
 2SW  C1   C2   C6   109.35  3.000
 2SW  H7   C3   H6   105.93  3.000
 2SW  H7   C3   C4   108.63  3.000
 2SW  H6   C3   C4   110.88  3.000
 2SW  H7   C3   C2   109.65  3.000
 2SW  H6   C3   C2   110.56  3.000
 2SW  C4   C3   C2   111.05  3.000
 2SW  C5   C4   C24  108.31  3.000
 2SW  C24  C4   C21  110.97  3.000
 2SW  C5   C4   C21  104.59  3.000
 2SW  C21  C4   C3   112.89  3.000
 2SW  C24  C4   C3   108.77  3.000
 2SW  C5   C4   C3   111.19  3.000
 2SW  H9   C21  H8   107.16  3.000
 2SW  H9   C21  C23  109.65  3.000
 2SW  H8   C21  C23  108.11  3.000
 2SW  H9   C21  C4   110.39  3.000
 2SW  H8   C21  C4   108.17  3.000
 2SW  C23  C21  C4   113.15  3.000
 2SW  O2   C23  O3   122.95  3.000
 2SW  O3   C23  C21  112.42  3.000
 2SW  O2   C23  C21  124.63  3.000
 2SW  H10  O3   C23  110.01  3.000
 2SW  H13  C24  H12  108.46  3.000
 2SW  H13  C24  H11  108.13  3.000
 2SW  H12  C24  H11  107.52  3.000
 2SW  H13  C24  C4   112.18  3.000
 2SW  H12  C24  C4   110.13  3.000
 2SW  H11  C24  C4   110.28  3.000
 2SW  N1   C5   O1   121.05  3.000
 2SW  O1   C5   C4   119.24  3.000
 2SW  N1   C5   C4   119.69  3.000
 2SW  C1   N1   C18  114.90  3.000
 2SW  C1   N1   C5   125.96  3.000
 2SW  C18  N1   C5   118.57  3.000
 2SW  H14  C18  C20  106.37  3.000
 2SW  H14  C18  C19  106.52  3.000
 2SW  C20  C18  C19  110.25  3.000
 2SW  H14  C18  N1   105.40  3.000
 2SW  C19  C18  N1   114.33  3.000
 2SW  C20  C18  N1   113.29  3.000
 2SW  H16  C19  H15  106.60  3.000
 2SW  H16  C19  C22  109.02  3.000
 2SW  H15  C19  C22  110.45  3.000
 2SW  H16  C19  C18  108.34  3.000
 2SW  H15  C19  C18  110.46  3.000
 2SW  C22  C19  C18  111.80  3.000
 2SW  H19  C22  H18  107.63  3.000
 2SW  H19  C22  H17  107.74  3.000
 2SW  H18  C22  H17  107.18  3.000
 2SW  H19  C22  C19  110.98  3.000
 2SW  H18  C22  C19  112.34  3.000
 2SW  H17  C22  C19  110.77  3.000
 2SW  H21  C20  H20  108.39  3.000
 2SW  H21  C20  S1   107.17  3.000
 2SW  H20  C20  S1   107.69  3.000
 2SW  H21  C20  C18  108.80  3.000
 2SW  H20  C20  C18  112.73  3.000
 2SW  S1   C20  C18  111.86  3.000
 2SW  H22  C1   C7   107.85  3.000
 2SW  H22  C1   N1   107.60  3.000
 2SW  C7   C1   N1   111.41  3.000
 2SW  H22  C1   C2   107.63  3.000
 2SW  C7   C1   C2   109.30  3.000
 2SW  N1   C1   C2   112.84  3.000
 2SW  C12  C7   C8   118.80  3.000
 2SW  C8   C7   C1   121.00  3.000
 2SW  C12  C7   C1   120.15  3.000
 2SW  H23  C8   C9   118.61  3.000
 2SW  H23  C8   C7   120.42  3.000
 2SW  C9   C8   C7   120.97  3.000
 2SW  H24  C9   C10  120.60  3.000
 2SW  H24  C9   C8   120.35  3.000
 2SW  C10  C9   C8   119.05  3.000
 2SW  C11  C10  CL1  119.52  3.000
 2SW  CL1  C10  C9   119.33  3.000
 2SW  C11  C10  C9   121.15  3.000
 2SW  H25  C11  C12  120.34  3.000
 2SW  H25  C11  C10  120.74  3.000
 2SW  C12  C11  C10  118.92  3.000
 2SW  H26  C12  C11  119.19  3.000
 2SW  H26  C12  C7   119.69  3.000
 2SW  C11  C12  C7   121.12  3.000
 2SW  C25  S1   O5   108.11  3.000
 2SW  O5   S1   O4   117.39  3.000
 2SW  C25  S1   O4   108.06  3.000
 2SW  O5   S1   C20  108.61  3.000
 2SW  O4   S1   C20  107.89  3.000
 2SW  C25  S1   C20  106.25  3.000
 2SW  C28  C25  C27  111.72  3.000
 2SW  C27  C25  C26  110.99  3.000
 2SW  C28  C25  C26  110.65  3.000
 2SW  C27  C25  S1   108.85  3.000
 2SW  C26  C25  S1   105.21  3.000
 2SW  C28  C25  S1   109.19  3.000
 2SW  H29  C26  H28  107.59  3.000
 2SW  H29  C26  H27  107.76  3.000
 2SW  H28  C26  H27  108.89  3.000
 2SW  H29  C26  C25  108.30  3.000
 2SW  H28  C26  C25  111.99  3.000
 2SW  H27  C26  C25  112.12  3.000
 2SW  H32  C27  H31  107.28  3.000
 2SW  H32  C27  H30  108.73  3.000
 2SW  H31  C27  H30  107.67  3.000
 2SW  H32  C27  C25  112.53  3.000
 2SW  H31  C27  C25  108.45  3.000
 2SW  H30  C27  C25  111.96  3.000
 2SW  H35  C28  H34  107.74  3.000
 2SW  H35  C28  H33  108.67  3.000
 2SW  H34  C28  H33  106.97  3.000
 2SW  H35  C28  C25  112.04  3.000
 2SW  H34  C28  C25  108.41  3.000
 2SW  H33  C28  C25  112.77  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
 2SW  CONST_01  C14  C13  C6   C17     0.00   0.0  0
 2SW  CONST_02  C14  C15  C16  C17     0.00   0.0  0
 2SW  CONST_03  C13  C14  C15  C16     0.00   0.0  0
 2SW  CONST_04  C13  C6   C17  C16     0.00   0.0  0
 2SW  CONST_05  C6   C13  C14  C15     0.00   0.0  0
 2SW  CONST_06  C6   C17  C16  C15     0.00   0.0  0
 2SW  CONST_07  C10  C11  C12  C7      0.00   0.0  0
 2SW  CONST_08  C10  C9   C8   C7      0.00   0.0  0
 2SW  CONST_09  C11  C12  C7   C8      0.00   0.0  0
 2SW  CONST_10  C11  C10  C9   C8      0.00   0.0  0
 2SW  CONST_11  C12  C11  C10  C9      0.00   0.0  0
 2SW  CONST_12  C12  C7   C8   C9      0.00   0.0  0
 2SW  CONST_13  C2   C6   C17  C16   180.00   0.0  0
 2SW  CONST_14  C2   C6   C13  C14   180.00   0.0  0
 2SW  CONST_15  C11  C12  C7   C1    180.00   0.0  0
 2SW  CONST_16  C9   C8   C7   C1    180.00   0.0  0
 2SW  CONST_17  C1   N1   C5   C4      0.00   0.0  0
 2SW  CONST_18  C14  C15  C16  CL2   180.00   0.0  0
 2SW  CONST_19  C6   C17  C16  CL2   180.00   0.0  0
 2SW  CONST_20  CL1  C10  C9   C8    180.00   0.0  0
 2SW  CONST_21  C12  C11  C10  CL1   180.00   0.0  0
 2SW  CONST_22  C18  N1   C5   C4    180.00   0.0  0
 2SW  CONST_23  C1   N1   C5   O1    180.00   0.0  0
 2SW  CONST_24  H4   C13  C6   C17   180.00   0.0  0
 2SW  CONST_25  H2   C15  C16  C17   180.00   0.0  0
 2SW  CONST_26  H3   C14  C15  C16   180.00   0.0  0
 2SW  CONST_27  H1   C17  C16  C15   180.00   0.0  0
 2SW  CONST_28  H26  C12  C7   C1      0.00   0.0  0
 2SW  CONST_29  H23  C8   C7   C1      0.00   0.0  0
 2SW  CONST_30  H25  C11  C12  C7    180.00   0.0  0
 2SW  CONST_31  H24  C9   C8   C7    180.00   0.0  0
 2SW  CONST_32  C18  N1   C5   O1      0.00   0.0  0
 2SW  CONST_33  H10  O3   C23  C21   180.00   0.0  0
 2SW  Var_01    O2   C23  C21  C4     80.26  30.0  3
 2SW  Var_02    C25  S1   C20  C18   164.51  30.0  1
 2SW  Var_03    C28  C25  S1   C20   -65.39  30.0  3
 2SW  Var_04    H17  C22  C19  C18  -177.41  30.0  3
 2SW  Var_05    H33  C28  C25  S1     64.04  30.0  3
 2SW  Var_06    H27  C26  C25  S1    -63.34  30.0  3
 2SW  Var_07    H30  C27  C25  S1     56.05  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
 2SW  chir_01  C2   C1  C3   C6   positiv
 2SW  chir_02  C4   C5  C3   C21  positiv
 2SW  chir_03  C18  N1  C19  C20  negativ
 2SW  chir_04  C1   N1  C2   C7   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
 2SW  plan-1  C17  0.020
 2SW  plan-1  C16  0.020
 2SW  plan-1  CL2  0.020
 2SW  plan-1  C15  0.020
 2SW  plan-1  C14  0.020
 2SW  plan-1  C13  0.020
 2SW  plan-1  C6   0.020
 2SW  plan-1  C2   0.020
 2SW  plan-1  H1   0.020
 2SW  plan-1  H2   0.020
 2SW  plan-1  H3   0.020
 2SW  plan-1  H4   0.020
 2SW  plan-2  C1   0.020
 2SW  plan-2  C7   0.020
 2SW  plan-2  C8   0.020
 2SW  plan-2  C9   0.020
 2SW  plan-2  C10  0.020
 2SW  plan-2  CL1  0.020
 2SW  plan-2  C11  0.020
 2SW  plan-2  C12  0.020
 2SW  plan-2  H23  0.020
 2SW  plan-2  H24  0.020
 2SW  plan-2  H25  0.020
 2SW  plan-2  H26  0.020
 2SW  plan-3  C21  0.020
 2SW  plan-3  C23  0.020
 2SW  plan-3  O3   0.020
 2SW  plan-3  O2   0.020
 2SW  plan-3  H10  0.020
 2SW  plan-4  C4   0.020
 2SW  plan-4  C5   0.020
 2SW  plan-4  O1   0.020
 2SW  plan-4  N1   0.020
 2SW  plan-4  C18  0.020
 2SW  plan-4  C1   0.020

