# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 23:42:26 2022
#   Inital geometry file: a 179 line input string
#   Ligand name: (1R,2S,3R,5Z,7E)-17-{(1R)-1-[(2-ethyl-2-hydroxybutyl)sulfanyl]ethyl}-2-(2-hydroxyethoxy)-9,10-secoestra-5,7,16-triene-1,3-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(O)(CC)CS[C@H](C)C1=CC[C@H]2\C(CCC[C@]12C)=C\C=C3/C[C@@H](O)[C@H](OCCO)[C@H](O)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
 VDB  VDB  (1R,2S,3R,5Z,7E)-17-{(1R)-1-[(2-ethyl-2-hydroxybutyl)sulfanyl]ethyl}-2-(2-hydroxyethoxy)-9,10-secoestra-5,7,16-triene-1,3-diol  ligand  80  34  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_VDB
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
 VDB  C29   C  CH3   0  -0.672   10.3824  -1.3085   0.4531
 VDB  C26   C  CH2   0  -0.438    9.0420  -0.7800   0.9449
 VDB  C25   C  CT    0   0.221    7.8473  -1.0850   0.0262
 VDB  C27   C  CH2   0  -0.446    8.0763  -0.5883  -1.4045
 VDB  C28   C  CH3   0  -0.683    8.3149   0.9081  -1.5398
 VDB  O3    O  OH1   0  -0.669    7.6637  -2.4852  -0.0948
 VDB  C23   C  CH2   0  -0.561    6.6061  -0.4517   0.6683
 VDB  S22   S  S2    0  -0.016    5.0881  -0.9292  -0.2045
 VDB  C20   C  CH1   0  -0.456    3.8638   0.0177   0.7711
 VDB  C21   C  CH3   0  -0.651    3.6949  -0.5894   2.1623
 VDB  C17   C  CR5   0   0.242    2.5735   0.1218   0.0130
 VDB  C16   C  CR15  0  -0.305    2.2357  -0.4727  -1.1338
 VDB  C15   C  CH2   0  -0.469    0.8640  -0.0657  -1.6110
 VDB  C14   C  CR15  0  -0.257    0.6750   1.2290  -0.8263
 VDB  C13   C  CR5   0  -0.140    1.3975   0.9530   0.5169
 VDB  C18   C  CH3   0  -0.654    0.5216   0.0825   1.4329
 VDB  C12   C  CH2   0  -0.425    1.7053   2.2981   1.1704
 VDB  C11   C  CH2   0  -0.438    0.4159   3.0986   1.3784
 VDB  C9    C  CH2   0  -0.502   -0.4595   3.1980   0.1168
 VDB  C8    C  C     0   0.144   -0.6482   1.8734  -0.5801
 VDB  C7    C  C1    0  -0.349   -1.8192   1.3115  -0.9155
 VDB  C6    C  C1    0  -0.340   -3.1392   1.8397  -0.6253
 VDB  C5    C  C     0   0.153   -4.3130   1.2796  -0.9538
 VDB  C10   C  CH2   0  -0.546   -5.6186   1.8951  -0.5492
 VDB  C1    C  CH1   0   0.054   -6.4708   0.9259   0.2788
 VDB  O1    O  OH1   0  -0.669   -7.7514   1.4591   0.5297
 VDB  C4    C  CH2   0  -0.571   -4.4931  -0.0061  -1.7017
 VDB  C3    C  CH1   0   0.009   -5.3115  -0.9984  -0.8723
 VDB  O2    O  OH1   0  -0.664   -4.6433  -1.3628   0.3135
 VDB  C2    C  CH1   0   0.051   -6.6573  -0.3839  -0.4782
 VDB  O4    O  O2    0  -0.493   -7.4194  -1.2518   0.3206
 VDB  C30   C  CH2   0  -0.170   -8.0849  -2.2674  -0.3881
 VDB  C31   C  CH2   0  -0.184   -8.8968  -3.1080   0.5641
 VDB  O5    O  OH1   0  -0.671   -9.9281  -2.3305   1.1268
 VDB  H29   H  HCH3  0   0.233   11.1511  -1.1522   1.2102
 VDB  H29A  H  HCH3  0   0.222   10.3393  -2.3770   0.2429
 VDB  H29B  H  HCH3  0   0.223   10.7155  -0.8031  -0.4537
 VDB  H26   H  HCH2  0   0.229    8.8250  -1.2068   1.9308
 VDB  H26A  H  HCH2  0   0.227    9.1097   0.2993   1.1034
 VDB  H27   H  HCH2  0   0.236    8.9286  -1.1304  -1.8220
 VDB  H27A  H  HCH2  0   0.235    7.2157  -0.8693  -2.0174
 VDB  H28   H  HCH3  0   0.224    7.4584   1.4909  -1.1988
 VDB  H28A  H  HCH3  0   0.225    9.1874   1.2417  -0.9759
 VDB  H28B  H  HCH3  0   0.239    8.4861   1.1686  -2.5843
 VDB  HO3   H  HOH1  0   0.442    7.4999  -2.8490   0.7824
 VDB  H23   H  HCH2  0   0.265    6.5407  -0.7717   1.7121
 VDB  H23A  H  HCH2  0   0.266    6.6894   0.6364   0.6744
 VDB  H20   H  HCH1  0   0.272    4.2672   1.0313   0.8834
 VDB  H21   H  HCH3  0   0.232    3.2343  -1.5749   2.1025
 VDB  H21A  H  HCH3  0   0.248    4.6558  -0.6919   2.6650
 VDB  H21B  H  HCH3  0   0.236    3.0748   0.0432   2.7978
 VDB  H16   H  HCR5  0   0.235    2.8513  -1.1722  -1.6860
 VDB  H15   H  HCH2  0   0.244    0.8200   0.0868  -2.6913
 VDB  H15A  H  HCH2  0   0.233    0.1156  -0.8309  -1.3736
 VDB  H14   H  HCR5  0   0.240    1.2988   1.9748  -1.3418
 VDB  H18   H  HCH3  0   0.234    1.0245  -0.1368   2.3735
 VDB  H18A  H  HCH3  0   0.237   -0.4245   0.5655   1.6742
 VDB  H18B  H  HCH3  0   0.234    0.2831  -0.8706   0.9593
 VDB  H12   H  HCH2  0   0.231    2.2148   2.1751   2.1314
 VDB  H12A  H  HCH2  0   0.223    2.3855   2.8628   0.5234
 VDB  H11   H  HCH2  0   0.226   -0.1680   2.6495   2.1846
 VDB  H11A  H  HCH2  0   0.238    0.6635   4.1081   1.7133
 VDB  H9    H  HCH2  0   0.247   -1.4081   3.6687   0.3766
 VDB  H9A   H  HCH2  0   0.234    0.0346   3.8742  -0.5914
 VDB  H7    H  H     0   0.223   -1.7768   0.3598  -1.4342
 VDB  H6    H  H     0   0.230   -3.1815   2.7727  -0.0718
 VDB  H10   H  HCH2  0   0.250   -5.4572   2.8145   0.0201
 VDB  H10A  H  HCH2  0   0.237   -6.1905   2.1675  -1.4460
 VDB  H1    H  HCH1  0   0.209   -5.9451   0.7213   1.2213
 VDB  HO1   H  HOH1  0   0.450   -7.6417   2.2621   1.0483
 VDB  H4    H  HCH2  0   0.251   -5.0312   0.1888  -2.6368
 VDB  H4A   H  HCH2  0   0.260   -3.5472  -0.4688  -1.9894
 VDB  H3    H  HCH1  0   0.227   -5.4976  -1.8825  -1.4991
 VDB  HO2   H  HOH1  0   0.448   -3.7648  -1.6767   0.0783
 VDB  H2    H  HCH1  0   0.209   -7.1938  -0.1556  -1.4149
 VDB  H30   H  HCH2  0   0.203   -8.7387  -1.8377  -1.1611
 VDB  H30A  H  HCH2  0   0.204   -7.3846  -2.9377  -0.9027
 VDB  H31   H  HCH2  0   0.201   -9.2903  -3.9572  -0.0094
 VDB  H31A  H  HCH2  0   0.200   -8.2346  -3.5253   1.3341
 VDB  HO5   H  HOH1  0   0.454  -10.4244  -2.8881   1.7323

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
 VDB  C29  C26   single  1.522  0.020  1.522
 VDB  C26  C25   single  1.538  0.020  1.538
 VDB  C25  C27   single  1.532  0.020  1.532
 VDB  C25  O3    single  1.417  0.020  1.417
 VDB  C25  C23   single  1.534  0.020  1.534
 VDB  C27  C28   single  1.521  0.020  1.521
 VDB  C23  S22   single  1.815  0.020  1.815
 VDB  S22  C20   single  1.830  0.020  1.830
 VDB  C20  C21   single  1.527  0.020  1.527
 VDB  C20  C17   single  1.500  0.020  1.500
 VDB  C17  C16   double  1.335  0.020  1.335
 VDB  C17  C13   single  1.526  0.020  1.526
 VDB  C16  C15   single  1.508  0.020  1.508
 VDB  C15  C14   single  1.526  0.020  1.526
 VDB  C14  C13   single  1.550  0.020  1.550
 VDB  C14  C8    single  1.492  0.020  1.492
 VDB  C13  C18   single  1.538  0.020  1.538
 VDB  C13  C12   single  1.527  0.020  1.527
 VDB  C12  C11   single  1.532  0.020  1.532
 VDB  C11  C9    single  1.539  0.020  1.539
 VDB  C9   C8    single  1.509  0.020  1.509
 VDB  C8   C7    double  1.341  0.020  1.341
 VDB  C7   C6    single  1.451  0.020  1.451
 VDB  C6   C5    double  1.341  0.020  1.341
 VDB  C5   C10   single  1.499  0.020  1.499
 VDB  C5   C4    single  1.498  0.020  1.498
 VDB  C10  C1    single  1.533  0.020  1.533
 VDB  C1   O1    single  1.410  0.020  1.410
 VDB  C1   C2    single  1.524  0.020  1.524
 VDB  C4   C3    single  1.530  0.020  1.530
 VDB  C3   O2    single  1.409  0.020  1.409
 VDB  C3   C2    single  1.531  0.020  1.531
 VDB  C2   O4    single  1.404  0.020  1.404
 VDB  O4   C30   single  1.406  0.020  1.406
 VDB  C30  C31   single  1.507  0.020  1.507
 VDB  C31  O5    single  1.409  0.020  1.409
 VDB  C29  H29   single  0.970  0.020  1.090
 VDB  C29  H29A  single  0.970  0.020  1.090
 VDB  C29  H29B  single  0.970  0.020  1.090
 VDB  C26  H26   single  0.970  0.020  1.090
 VDB  C26  H26A  single  0.970  0.020  1.090
 VDB  C27  H27   single  0.970  0.020  1.090
 VDB  C27  H27A  single  0.970  0.020  1.090
 VDB  C28  H28   single  0.970  0.020  1.090
 VDB  C28  H28A  single  0.970  0.020  1.090
 VDB  C28  H28B  single  0.970  0.020  1.090
 VDB  O3   HO3   single  0.850  0.020  0.980
 VDB  C23  H23   single  0.970  0.020  1.090
 VDB  C23  H23A  single  0.970  0.020  1.090
 VDB  C20  H20   single  0.970  0.020  1.090
 VDB  C21  H21   single  0.970  0.020  1.090
 VDB  C21  H21A  single  0.970  0.020  1.090
 VDB  C21  H21B  single  0.970  0.020  1.090
 VDB  C16  H16   single  0.930  0.020  1.080
 VDB  C15  H15   single  0.970  0.020  1.090
 VDB  C15  H15A  single  0.970  0.020  1.090
 VDB  C14  H14   single  0.970  0.020  1.090
 VDB  C18  H18   single  0.970  0.020  1.090
 VDB  C18  H18A  single  0.970  0.020  1.090
 VDB  C18  H18B  single  0.970  0.020  1.090
 VDB  C12  H12   single  0.970  0.020  1.090
 VDB  C12  H12A  single  0.970  0.020  1.090
 VDB  C11  H11   single  0.970  0.020  1.090
 VDB  C11  H11A  single  0.970  0.020  1.090
 VDB  C9   H9    single  0.970  0.020  1.090
 VDB  C9   H9A   single  0.970  0.020  1.090
 VDB  C7   H7    single  0.930  0.020  1.080
 VDB  C6   H6    single  0.930  0.020  1.080
 VDB  C10  H10   single  0.970  0.020  1.090
 VDB  C10  H10A  single  0.970  0.020  1.090
 VDB  C1   H1    single  0.970  0.020  1.090
 VDB  O1   HO1   single  0.850  0.020  0.980
 VDB  C4   H4    single  0.970  0.020  1.090
 VDB  C4   H4A   single  0.970  0.020  1.090
 VDB  C3   H3    single  0.970  0.020  1.090
 VDB  O2   HO2   single  0.850  0.020  0.980
 VDB  C2   H2    single  0.970  0.020  1.090
 VDB  C30  H30   single  0.970  0.020  1.090
 VDB  C30  H30A  single  0.970  0.020  1.090
 VDB  C31  H31   single  0.970  0.020  1.090
 VDB  C31  H31A  single  0.970  0.020  1.090
 VDB  O5   HO5   single  0.850  0.020  0.980

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
 VDB  H29B  C29  H29A  107.83  3.000
 VDB  H29B  C29  H29   107.20  3.000
 VDB  H29A  C29  H29   107.60  3.000
 VDB  H29B  C29  C26   112.13  3.000
 VDB  H29A  C29  C26   111.58  3.000
 VDB  H29   C29  C26   110.29  3.000
 VDB  H26A  C26  H26   105.45  3.000
 VDB  H26A  C26  C25   109.31  3.000
 VDB  H26   C26  C25   107.84  3.000
 VDB  H26A  C26  C29   109.58  3.000
 VDB  H26   C26  C29   109.25  3.000
 VDB  C25   C26  C29   114.97  3.000
 VDB  C23   C25  O3    109.80  3.000
 VDB  C23   C25  C27   112.21  3.000
 VDB  O3    C25  C27   105.07  3.000
 VDB  C23   C25  C26   107.26  3.000
 VDB  O3    C25  C26   110.34  3.000
 VDB  C27   C25  C26   112.19  3.000
 VDB  H27A  C27  H27   105.79  3.000
 VDB  H27A  C27  C28   109.05  3.000
 VDB  H27   C27  C28   109.37  3.000
 VDB  H27A  C27  C25   108.82  3.000
 VDB  H27   C27  C25   108.21  3.000
 VDB  C28   C27  C25   115.18  3.000
 VDB  H28B  C28  H28A  107.26  3.000
 VDB  H28B  C28  H28   107.18  3.000
 VDB  H28A  C28  H28   107.64  3.000
 VDB  H28B  C28  C27   110.17  3.000
 VDB  H28A  C28  C27   112.34  3.000
 VDB  H28   C28  C27   112.00  3.000
 VDB  HO3   O3   C25   108.50  3.000
 VDB  H23A  C23  H23   106.91  3.000
 VDB  H23A  C23  S22   109.20  3.000
 VDB  H23   C23  S22   109.39  3.000
 VDB  H23A  C23  C25   110.62  3.000
 VDB  H23   C23  C25   109.09  3.000
 VDB  S22   C23  C25   111.52  3.000
 VDB  C20   S22  C23    99.62  3.000
 VDB  H20   C20  C17   107.70  3.000
 VDB  H20   C20  C21   108.35  3.000
 VDB  C17   C20  C21   113.13  3.000
 VDB  H20   C20  S22   106.67  3.000
 VDB  C17   C20  S22   110.00  3.000
 VDB  C21   C20  S22   110.73  3.000
 VDB  H21B  C21  H21A  106.70  3.000
 VDB  H21B  C21  H21   108.45  3.000
 VDB  H21A  C21  H21   108.25  3.000
 VDB  H21B  C21  C20   111.30  3.000
 VDB  H21A  C21  C20   111.11  3.000
 VDB  H21   C21  C20   110.87  3.000
 VDB  C13   C17  C16   109.34  3.000
 VDB  C13   C17  C20   122.27  3.000
 VDB  C16   C17  C20   128.37  3.000
 VDB  H16   C16  C15   121.99  3.000
 VDB  H16   C16  C17   125.57  3.000
 VDB  C15   C16  C17   112.44  3.000
 VDB  H15A  C15  H15   106.51  3.000
 VDB  H15A  C15  C14   113.35  3.000
 VDB  H15   C15  C14   112.66  3.000
 VDB  H15A  C15  C16   111.35  3.000
 VDB  H15   C15  C16   112.79  3.000
 VDB  C14   C15  C16   100.31  3.000
 VDB  H14   C14  C8    106.70  3.000
 VDB  H14   C14  C13   105.21  3.000
 VDB  C8    C14  C13   110.32  3.000
 VDB  H14   C14  C15   105.31  3.000
 VDB  C8    C14  C15   124.13  3.000
 VDB  C13   C14  C15   103.70  3.000
 VDB  C12   C13  C18   111.02  3.000
 VDB  C12   C13  C14   107.94  3.000
 VDB  C18   C13  C14   110.58  3.000
 VDB  C12   C13  C17   117.77  3.000
 VDB  C18   C13  C17   109.11  3.000
 VDB  C14   C13  C17    99.79  3.000
 VDB  H18B  C18  H18A  107.09  3.000
 VDB  H18B  C18  H18   107.46  3.000
 VDB  H18A  C18  H18   107.40  3.000
 VDB  H18B  C18  C13   111.14  3.000
 VDB  H18A  C18  C13   112.07  3.000
 VDB  H18   C18  C13   111.43  3.000
 VDB  H12A  C12  H12   106.70  3.000
 VDB  H12A  C12  C11   109.48  3.000
 VDB  H12   C12  C11   109.35  3.000
 VDB  H12A  C12  C13   109.05  3.000
 VDB  H12   C12  C13   111.75  3.000
 VDB  C11   C12  C13   110.41  3.000
 VDB  H11A  C11  H11   105.96  3.000
 VDB  H11A  C11  C9    108.70  3.000
 VDB  H11   C11  C9    109.13  3.000
 VDB  H11A  C11  C12   109.50  3.000
 VDB  H11   C11  C12   109.60  3.000
 VDB  C9    C11  C12   113.66  3.000
 VDB  H9A   C9   H9    106.24  3.000
 VDB  H9A   C9   C8    107.42  3.000
 VDB  H9    C9   C8    112.35  3.000
 VDB  H9A   C9   C11   108.24  3.000
 VDB  H9    C9   C11   109.12  3.000
 VDB  C8    C9   C11   113.15  3.000
 VDB  C7    C8   C9    126.33  3.000
 VDB  C7    C8   C14   123.50  3.000
 VDB  C9    C8   C14   110.15  3.000
 VDB  H7    C7   C6    116.78  3.000
 VDB  H7    C7   C8    116.93  3.000
 VDB  C6    C7   C8    126.27  3.000
 VDB  H6    C6   C5    116.71  3.000
 VDB  H6    C6   C7    116.76  3.000
 VDB  C5    C6   C7    126.52  3.000
 VDB  C4    C5   C10   112.48  3.000
 VDB  C4    C5   C6    125.85  3.000
 VDB  C10   C5   C6    121.64  3.000
 VDB  H10A  C10  H10   107.07  3.000
 VDB  H10A  C10  C1    107.96  3.000
 VDB  H10   C10  C1    109.41  3.000
 VDB  H10A  C10  C5    109.58  3.000
 VDB  H10   C10  C5    110.93  3.000
 VDB  C1    C10  C5    111.74  3.000
 VDB  H1    C1   C2    108.94  3.000
 VDB  H1    C1   O1    110.64  3.000
 VDB  C2    C1   O1    107.60  3.000
 VDB  H1    C1   C10   108.36  3.000
 VDB  C2    C1   C10   110.05  3.000
 VDB  O1    C1   C10   111.22  3.000
 VDB  HO1   O1   C1    107.94  3.000
 VDB  H4A   C4   H4    106.01  3.000
 VDB  H4A   C4   C3    109.35  3.000
 VDB  H4    C4   C3    108.37  3.000
 VDB  H4A   C4   C5    113.02  3.000
 VDB  H4    C4   C5    109.40  3.000
 VDB  C3    C4   C5    110.50  3.000
 VDB  H3    C3   C2    108.70  3.000
 VDB  H3    C3   O2    110.61  3.000
 VDB  C2    C3   O2    107.70  3.000
 VDB  H3    C3   C4    107.63  3.000
 VDB  C2    C3   C4    110.45  3.000
 VDB  O2    C3   C4    111.72  3.000
 VDB  HO2   O2   C3    108.16  3.000
 VDB  H2    C2   O4    110.30  3.000
 VDB  H2    C2   C3    106.97  3.000
 VDB  O4    C2   C3    112.05  3.000
 VDB  H2    C2   C1    107.65  3.000
 VDB  O4    C2   C1    108.35  3.000
 VDB  C3    C2   C1    111.42  3.000
 VDB  C30   O4   C2    114.62  3.000
 VDB  H30A  C30  H30   106.76  3.000
 VDB  H30A  C30  C31   107.42  3.000
 VDB  H30   C30  C31   109.98  3.000
 VDB  H30A  C30  O4    112.05  3.000
 VDB  H30   C30  O4    110.70  3.000
 VDB  C31   C30  O4    109.84  3.000
 VDB  H31A  C31  H31   106.77  3.000
 VDB  H31A  C31  O5    111.79  3.000
 VDB  H31   C31  O5    111.92  3.000
 VDB  H31A  C31  C30   109.27  3.000
 VDB  H31   C31  C30   107.13  3.000
 VDB  O5    C31  C30   109.80  3.000
 VDB  HO5   O5   C31   108.03  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
 VDB  Var_01  C14  C15  C16  C17    19.63  30.0  1
 VDB  Var_02  C13  C17  C16  C15     4.05  30.0  1
 VDB  Var_03  C11  C9   C8   C14   -51.91  30.0  1
 VDB  Var_04  C9   C11  C12  C13   -50.27  30.0  1
 VDB  Var_05  C8   C9   C11  C12    47.03  30.0  1
 VDB  Var_06  C3   C4   C5   C10   -56.34  30.0  1
 VDB  Var_07  C4   C5   C10  C1     55.90  30.0  1
 VDB  Var_08  C6   C7   C8   C14   175.57  30.0  2
 VDB  Var_09  C5   C6   C7   C8   -179.73  30.0  2
 VDB  Var_10  C10  C5   C6   C7    177.48  30.0  2
 VDB  Var_11  C31  C30  O4   C2   -178.43  30.0  3
 VDB  Var_12  C27  C25  C26  C29   -55.10  30.0  3
 VDB  Var_13  C28  C27  C25  C26   -59.57  30.0  3
 VDB  Var_14  S22  C23  C25  C26  -172.36  30.0  3
 VDB  Var_15  O5   C31  C30  O4     65.40  30.0  3
 VDB  Var_16  H29  C29  C26  C25  -173.51  30.0  3
 VDB  Var_17  H28  C28  C27  C25   -61.87  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
 VDB  chir_01  C20  S22  C21  C17  positiv
 VDB  chir_02  C14  C15  C13  C8   positiv
 VDB  chir_03  C13  C14  C17  C12  negativ
 VDB  chir_04  C1   C10  O1   C2   negativ
 VDB  chir_05  C3   O2   C2   C4   negativ
 VDB  chir_06  C2   O4   C1   C3   negativ

