# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 23:41:32 2022
#   Inital geometry file: a 179 line input string
#   Ligand name: (1R,2S,3R,5Z,7E)-17-{(1S)-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]2C(/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
 VDA  VDA  (1R,2S,3R,5Z,7E)-17-{(1S)-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_VDA
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
 VDA  O2    O  OH1   0  -0.666    6.4381   1.3783   0.5749
 VDA  C1    C  CH1   0   0.057    5.3612  -1.3166   0.2063
 VDA  C2    C  CH1   0   0.051    6.6526  -0.7775  -0.3982
 VDA  C3    C  CH1   0   0.008    6.5621   0.7257  -0.6674
 VDA  C4    C  CH2   0  -0.556    5.3757   1.0178  -1.5875
 VDA  C5    C  C     0   0.151    4.1053   0.5096  -0.9786
 VDA  C6    C  C1    0  -0.340    3.0765   1.3304  -0.7194
 VDA  C7    C  C1    0  -0.365    1.8153   0.9734  -0.0951
 VDA  C8    C  C     0   0.157    0.7746   1.7951   0.1090
 VDA  C9    C  CH2   0  -0.504    0.6960   3.2504  -0.2781
 VDA  C10   C  CH2   0  -0.562    4.1596  -0.9567  -0.6772
 VDA  C11   C  CH2   0  -0.437   -0.5554   3.5818  -1.1109
 VDA  C12   C  CH2   0  -0.423   -1.8550   3.0063  -0.5351
 VDA  C13   C  CT    0  -0.142   -1.6896   1.5206  -0.2190
 VDA  C14   C  CH1   0  -0.264   -0.5007   1.3749   0.7589
 VDA  C15   C  CH2   0  -0.466   -0.7217   0.0195   1.4222
 VDA  C16   C  C1    0  -0.292   -2.2285  -0.0288   1.4500
 VDA  C17   C  C     0   0.229   -2.7773   0.8227   0.5806
 VDA  C18   C  CH3   0  -0.647   -1.4863   0.7178  -1.5117
 VDA  C20   C  CH1   0  -0.456   -4.2355   1.0505   0.3177
 VDA  C21   C  CH3   0  -0.641   -4.8046   2.1105   1.2577
 VDA  S22   S  S2    0  -0.003   -5.1056  -0.5502   0.4708
 VDA  C23   C  CH2   0  -0.583   -6.8119  -0.0447   0.1016
 VDA  C25   C  CT    0   0.234   -7.6778  -1.2737  -0.2225
 VDA  O3    O  OH1   0  -0.675   -7.3907  -2.3201   0.6872
 VDA  C26   C  CH2   0  -0.437   -9.1644  -0.8760  -0.1640
 VDA  C27   C  CH2   0  -0.427   -7.3290  -1.7895  -1.6239
 VDA  O1    O  OH1   0  -0.669    5.5011  -2.7144   0.3251
 VDA  O4    O  O2    0  -0.492    7.7083  -1.1004   0.4692
 VDA  C30   C  CH2   0  -0.169    8.9774  -1.1200  -0.1347
 VDA  C31   C  CH2   0  -0.184   10.0145  -1.5394   0.8757
 VDA  O5    O  OH1   0  -0.670    9.7811  -2.8707   1.2729
 VDA  C29   C  CH3   0  -0.694   -9.6994  -0.5149   1.2173
 VDA  C28   C  CH3   0  -0.667   -7.8997  -3.1553  -1.9827
 VDA  HO2   H  HOH1  0   0.450    6.2749   2.3121   0.4093
 VDA  H1    H  HCH1  0   0.209    5.2128  -0.8588   1.1939
 VDA  H2    H  HCH1  0   0.208    6.7993  -1.2679  -1.3761
 VDA  H3    H  HCH1  0   0.226    7.4780   1.0485  -1.1834
 VDA  H4    H  HCH2  0   0.256    5.3180   2.0897  -1.7955
 VDA  H4A   H  HCH2  0   0.245    5.5613   0.5241  -2.5491
 VDA  H6    H  H     0   0.231    3.2059   2.3704  -1.0026
 VDA  H7    H  H     0   0.228    1.7098  -0.0516   0.2457
 VDA  H9    H  HCH2  0   0.234    0.6569   3.8386   0.6468
 VDA  H9A   H  HCH2  0   0.247    1.5810   3.5881  -0.8167
 VDA  H10   H  HCH2  0   0.242    4.2576  -1.5094  -1.6204
 VDA  H10A  H  HCH2  0   0.254    3.2465  -1.3175  -0.2005
 VDA  H11   H  HCH2  0   0.238   -0.6443   4.6674  -1.1894
 VDA  H11A  H  HCH2  0   0.226   -0.4103   3.2206  -2.1311
 VDA  H12   H  HCH2  0   0.225   -2.1157   3.5438   0.3826
 VDA  H12A  H  HCH2  0   0.229   -2.6723   3.1762  -1.2431
 VDA  H14   H  HCH1  0   0.241   -0.6985   2.1154   1.5483
 VDA  H15   H  HCH2  0   0.232   -0.3175  -0.8194   0.8439
 VDA  H15A  H  HCH2  0   0.243   -0.2718  -0.0403   2.4152
 VDA  H16   H  H     0   0.234   -2.7794  -0.7107   2.0868
 VDA  H18   H  HCH3  0   0.234   -0.6634   1.1042  -2.1122
 VDA  H18A  H  HCH3  0   0.233   -1.2713  -0.3310  -1.3032
 VDA  H18B  H  HCH3  0   0.231   -2.3880   0.7566  -2.1266
 VDA  H20   H  HCH1  0   0.269   -4.3659   1.3888  -0.7157
 VDA  H21   H  HCH3  0   0.229   -4.7514   1.7716   2.2922
 VDA  H21A  H  HCH3  0   0.244   -4.2364   3.0384   1.1746
 VDA  H21B  H  HCH3  0   0.239   -5.8432   2.3426   1.0217
 VDA  H23   H  HCH2  0   0.270   -7.2147   0.4939   0.9608
 VDA  H23A  H  HCH2  0   0.264   -6.8121   0.6453  -0.7460
 VDA  HO3   H  HOH1  0   0.447   -7.5667  -2.0147   1.5834
 VDA  H26   H  HCH2  0   0.223   -9.3186  -0.0348  -0.8454
 VDA  H26A  H  HCH2  0   0.235   -9.7634  -1.6993  -0.5618
 VDA  H27   H  HCH2  0   0.222   -7.6821  -1.0444  -2.3422
 VDA  H27A  H  HCH2  0   0.230   -6.2413  -1.8208  -1.7319
 VDA  HO1   H  HOH1  0   0.450    4.6918  -3.0623   0.7127
 VDA  H30   H  HCH2  0   0.202    8.9894  -1.8080  -0.9929
 VDA  H30A  H  HCH2  0   0.204    9.2674  -0.1321  -0.5152
 VDA  H31   H  HCH2  0   0.201   10.9973  -1.4202   0.4019
 VDA  H31A  H  HCH2  0   0.200    9.9885  -0.8484   1.7286
 VDA  HO5   H  HOH1  0   0.454   10.4514  -3.1087   1.9191
 VDA  H29   H  HCH3  0   0.220   -9.6203  -1.3466   1.9194
 VDA  H29A  H  HCH3  0   0.229   -9.1911   0.3445   1.6553
 VDA  H29B  H  HCH3  0   0.244  -10.7572  -0.2607   1.1527
 VDA  H28   H  HCH3  0   0.225   -7.4710  -3.9469  -1.3698
 VDA  H28A  H  HCH3  0   0.218   -8.9839  -3.1988  -1.8711
 VDA  H28B  H  HCH3  0   0.228   -7.6752  -3.3896  -3.0237

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
 VDA  O2   C3    single  1.409  0.020  1.409
 VDA  C1   C2    single  1.524  0.020  1.524
 VDA  C1   C10   single  1.534  0.020  1.534
 VDA  C1   O1    single  1.410  0.020  1.410
 VDA  C2   C3    single  1.530  0.020  1.530
 VDA  C2   O4    single  1.404  0.020  1.404
 VDA  C3   C4    single  1.530  0.020  1.530
 VDA  C4   C5    single  1.498  0.020  1.498
 VDA  C5   C6    double  1.341  0.020  1.341
 VDA  C5   C10   single  1.498  0.020  1.498
 VDA  C6   C7    single  1.452  0.020  1.452
 VDA  C7   C8    double  1.342  0.020  1.342
 VDA  C8   C9    single  1.508  0.020  1.508
 VDA  C8   C14   single  1.492  0.020  1.492
 VDA  C9   C11   single  1.539  0.020  1.539
 VDA  C11  C12   single  1.534  0.020  1.534
 VDA  C12  C13   single  1.528  0.020  1.528
 VDA  C13  C14   single  1.546  0.020  1.546
 VDA  C13  C17   single  1.520  0.020  1.520
 VDA  C13  C18   single  1.535  0.020  1.535
 VDA  C14  C15   single  1.525  0.020  1.525
 VDA  C15  C16   single  1.508  0.020  1.508
 VDA  C16  C17   double  1.335  0.020  1.335
 VDA  C17  C20   single  1.499  0.020  1.499
 VDA  C20  C21   single  1.527  0.020  1.527
 VDA  C20  S22   single  1.828  0.020  1.828
 VDA  S22  C23   single  1.817  0.020  1.817
 VDA  C23  C25   single  1.538  0.020  1.538
 VDA  C25  O3    single  1.416  0.020  1.416
 VDA  C25  C26   single  1.540  0.020  1.540
 VDA  C25  C27   single  1.534  0.020  1.534
 VDA  C26  C29   single  1.525  0.020  1.525
 VDA  C27  C28   single  1.523  0.020  1.523
 VDA  O4   C30   single  1.406  0.020  1.406
 VDA  C30  C31   single  1.507  0.020  1.507
 VDA  C31  O5    single  1.409  0.020  1.409
 VDA  O2   HO2   single  0.850  0.020  0.980
 VDA  C1   H1    single  0.970  0.020  1.090
 VDA  C2   H2    single  0.970  0.020  1.090
 VDA  C3   H3    single  0.970  0.020  1.090
 VDA  C4   H4    single  0.970  0.020  1.090
 VDA  C4   H4A   single  0.970  0.020  1.090
 VDA  C6   H6    single  0.930  0.020  1.080
 VDA  C7   H7    single  0.930  0.020  1.080
 VDA  C9   H9    single  0.970  0.020  1.090
 VDA  C9   H9A   single  0.970  0.020  1.090
 VDA  C10  H10   single  0.970  0.020  1.090
 VDA  C10  H10A  single  0.970  0.020  1.090
 VDA  C11  H11   single  0.970  0.020  1.090
 VDA  C11  H11A  single  0.970  0.020  1.090
 VDA  C12  H12   single  0.970  0.020  1.090
 VDA  C12  H12A  single  0.970  0.020  1.090
 VDA  C14  H14   single  0.970  0.020  1.090
 VDA  C15  H15   single  0.970  0.020  1.090
 VDA  C15  H15A  single  0.970  0.020  1.090
 VDA  C16  H16   single  0.930  0.020  1.080
 VDA  C18  H18   single  0.970  0.020  1.090
 VDA  C18  H18A  single  0.970  0.020  1.090
 VDA  C18  H18B  single  0.970  0.020  1.090
 VDA  C20  H20   single  0.970  0.020  1.090
 VDA  C21  H21   single  0.970  0.020  1.090
 VDA  C21  H21A  single  0.970  0.020  1.090
 VDA  C21  H21B  single  0.970  0.020  1.090
 VDA  C23  H23   single  0.970  0.020  1.090
 VDA  C23  H23A  single  0.970  0.020  1.090
 VDA  O3   HO3   single  0.850  0.020  0.980
 VDA  C26  H26   single  0.970  0.020  1.090
 VDA  C26  H26A  single  0.970  0.020  1.090
 VDA  C27  H27   single  0.970  0.020  1.090
 VDA  C27  H27A  single  0.970  0.020  1.090
 VDA  O1   HO1   single  0.850  0.020  0.980
 VDA  C30  H30   single  0.970  0.020  1.090
 VDA  C30  H30A  single  0.970  0.020  1.090
 VDA  C31  H31   single  0.970  0.020  1.090
 VDA  C31  H31A  single  0.970  0.020  1.090
 VDA  O5   HO5   single  0.850  0.020  0.980
 VDA  C29  H29   single  0.970  0.020  1.090
 VDA  C29  H29A  single  0.970  0.020  1.090
 VDA  C29  H29B  single  0.970  0.020  1.090
 VDA  C28  H28   single  0.970  0.020  1.090
 VDA  C28  H28A  single  0.970  0.020  1.090
 VDA  C28  H28B  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
 VDA  HO2   O2   C3    108.22  3.000
 VDA  H1    C1   O1    110.53  3.000
 VDA  H1    C1   C10   108.31  3.000
 VDA  O1    C1   C10   111.03  3.000
 VDA  H1    C1   C2    108.88  3.000
 VDA  O1    C1   C2    107.46  3.000
 VDA  C10   C1   C2    110.62  3.000
 VDA  H2    C2   O4    110.20  3.000
 VDA  H2    C2   C3    106.77  3.000
 VDA  O4    C2   C3    112.28  3.000
 VDA  H2    C2   C1    107.87  3.000
 VDA  O4    C2   C1    108.10  3.000
 VDA  C3    C2   C1    111.54  3.000
 VDA  H3    C3   C4    107.92  3.000
 VDA  H3    C3   C2    108.77  3.000
 VDA  C4    C3   C2    109.84  3.000
 VDA  H3    C3   O2    110.56  3.000
 VDA  C4    C3   O2    111.95  3.000
 VDA  C2    C3   O2    107.77  3.000
 VDA  H4A   C4   H4    106.47  3.000
 VDA  H4A   C4   C5    110.32  3.000
 VDA  H4    C4   C5    111.41  3.000
 VDA  H4A   C4   C3    108.08  3.000
 VDA  H4    C4   C3    110.03  3.000
 VDA  C5    C4   C3    110.40  3.000
 VDA  C10   C5   C6    126.00  3.000
 VDA  C10   C5   C4    112.53  3.000
 VDA  C6    C5   C4    121.44  3.000
 VDA  H6    C6   C7    116.82  3.000
 VDA  H6    C6   C5    116.38  3.000
 VDA  C7    C6   C5    126.80  3.000
 VDA  H7    C7   C8    117.08  3.000
 VDA  H7    C7   C6    116.85  3.000
 VDA  C8    C7   C6    126.07  3.000
 VDA  C14   C8   C9    109.82  3.000
 VDA  C14   C8   C7    123.85  3.000
 VDA  C9    C8   C7    126.33  3.000
 VDA  H9A   C9   H9    106.23  3.000
 VDA  H9A   C9   C11   109.03  3.000
 VDA  H9    C9   C11   108.17  3.000
 VDA  H9A   C9   C8    112.56  3.000
 VDA  H9    C9   C8    107.64  3.000
 VDA  C11   C9   C8    112.89  3.000
 VDA  H10A  C10  H10   106.47  3.000
 VDA  H10A  C10  C5    112.41  3.000
 VDA  H10   C10  C5    108.87  3.000
 VDA  H10A  C10  C1    109.03  3.000
 VDA  H10   C10  C1    107.86  3.000
 VDA  C5    C10  C1    111.95  3.000
 VDA  H11A  C11  H11   105.81  3.000
 VDA  H11A  C11  C12   109.83  3.000
 VDA  H11   C11  C12   109.33  3.000
 VDA  H11A  C11  C9    109.04  3.000
 VDA  H11   C11  C9    108.61  3.000
 VDA  C12   C11  C9    113.89  3.000
 VDA  H12A  C12  H12   106.75  3.000
 VDA  H12A  C12  C13   111.44  3.000
 VDA  H12   C12  C13   109.25  3.000
 VDA  H12A  C12  C11   109.37  3.000
 VDA  H12   C12  C11   109.41  3.000
 VDA  C13   C12  C11   110.54  3.000
 VDA  C18   C13  C17   107.32  3.000
 VDA  C18   C13  C14   112.42  3.000
 VDA  C17   C13  C14   100.04  3.000
 VDA  C18   C13  C12   110.40  3.000
 VDA  C17   C13  C12   118.55  3.000
 VDA  C14   C13  C12   107.80  3.000
 VDA  H14   C14  C15   105.08  3.000
 VDA  H14   C14  C13   104.60  3.000
 VDA  C15   C14  C13   104.32  3.000
 VDA  H14   C14  C8    106.06  3.000
 VDA  C15   C14  C8    124.31  3.000
 VDA  C13   C14  C8    110.81  3.000
 VDA  H15A  C15  H15   106.62  3.000
 VDA  H15A  C15  C16   113.16  3.000
 VDA  H15   C15  C16   110.71  3.000
 VDA  H15A  C15  C14   112.61  3.000
 VDA  H15   C15  C14   113.41  3.000
 VDA  C16   C15  C14   100.44  3.000
 VDA  H16   C16  C17   125.12  3.000
 VDA  H16   C16  C15   122.62  3.000
 VDA  C17   C16  C15   112.23  3.000
 VDA  C20   C17  C16   127.66  3.000
 VDA  C20   C17  C13   122.29  3.000
 VDA  C16   C17  C13   109.96  3.000
 VDA  H18B  C18  H18A  107.73  3.000
 VDA  H18B  C18  H18   107.50  3.000
 VDA  H18A  C18  H18   107.31  3.000
 VDA  H18B  C18  C13   110.25  3.000
 VDA  H18A  C18  C13   111.59  3.000
 VDA  H18   C18  C13   112.25  3.000
 VDA  H20   C20  S22   107.03  3.000
 VDA  H20   C20  C21   108.79  3.000
 VDA  S22   C20  C21   112.26  3.000
 VDA  H20   C20  C17   109.16  3.000
 VDA  S22   C20  C17   108.37  3.000
 VDA  C21   C20  C17   111.10  3.000
 VDA  H21B  C21  H21A  107.37  3.000
 VDA  H21B  C21  H21   108.56  3.000
 VDA  H21A  C21  H21   108.13  3.000
 VDA  H21B  C21  C20   111.70  3.000
 VDA  H21A  C21  C20   110.45  3.000
 VDA  H21   C21  C20   110.51  3.000
 VDA  C23   S22  C20   100.74  3.000
 VDA  H23A  C23  H23   107.39  3.000
 VDA  H23A  C23  C25   109.93  3.000
 VDA  H23   C23  C25   110.64  3.000
 VDA  H23A  C23  S22   109.47  3.000
 VDA  H23   C23  S22   108.90  3.000
 VDA  C25   C23  S22   110.43  3.000
 VDA  C27   C25  C26   109.95  3.000
 VDA  C27   C25  O3    107.00  3.000
 VDA  C26   C25  O3    111.23  3.000
 VDA  C27   C25  C23   109.47  3.000
 VDA  C26   C25  C23   109.22  3.000
 VDA  O3    C25  C23   109.94  3.000
 VDA  HO3   O3   C25   109.05  3.000
 VDA  H26A  C26  H26   105.98  3.000
 VDA  H26A  C26  C29   108.41  3.000
 VDA  H26   C26  C29   109.44  3.000
 VDA  H26A  C26  C25   108.71  3.000
 VDA  H26   C26  C25   108.13  3.000
 VDA  C29   C26  C25   115.74  3.000
 VDA  H27A  C27  H27   106.01  3.000
 VDA  H27A  C27  C28   108.89  3.000
 VDA  H27   C27  C28   109.58  3.000
 VDA  H27A  C27  C25   109.04  3.000
 VDA  H27   C27  C25   107.32  3.000
 VDA  C28   C27  C25   115.57  3.000
 VDA  HO1   O1   C1    108.00  3.000
 VDA  C30   O4   C2    114.63  3.000
 VDA  H30A  C30  H30   106.83  3.000
 VDA  H30A  C30  C31   107.52  3.000
 VDA  H30   C30  C31   109.97  3.000
 VDA  H30A  C30  O4    112.02  3.000
 VDA  H30   C30  O4    110.72  3.000
 VDA  C31   C30  O4    109.70  3.000
 VDA  H31A  C31  H31   106.75  3.000
 VDA  H31A  C31  O5    111.82  3.000
 VDA  H31   C31  O5    111.88  3.000
 VDA  H31A  C31  C30   109.23  3.000
 VDA  H31   C31  C30   107.25  3.000
 VDA  O5    C31  C30   109.75  3.000
 VDA  HO5   O5   C31   107.94  3.000
 VDA  H29B  C29  H29A  107.01  3.000
 VDA  H29B  C29  H29   106.63  3.000
 VDA  H29A  C29  H29   107.97  3.000
 VDA  H29B  C29  C26   110.00  3.000
 VDA  H29A  C29  C26   112.77  3.000
 VDA  H29   C29  C26   112.15  3.000
 VDA  H28B  C28  H28A  107.08  3.000
 VDA  H28B  C28  H28   107.46  3.000
 VDA  H28A  C28  H28   107.74  3.000
 VDA  H28B  C28  C27   109.90  3.000
 VDA  H28A  C28  C27   112.59  3.000
 VDA  H28   C28  C27   111.82  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
 VDA  Var_01  C4   C5   C10  C1     54.80  30.0  1
 VDA  Var_02  C10  C5   C4   C3    -57.15  30.0  1
 VDA  Var_03  C12  C11  C9   C8     47.23  30.0  1
 VDA  Var_04  C13  C12  C11  C9    -49.91  30.0  1
 VDA  Var_05  C14  C8   C9   C11   -52.25  30.0  1
 VDA  Var_06  C15  C16  C17  C13     3.06  30.0  1
 VDA  Var_07  C17  C16  C15  C14    19.30  30.0  1
 VDA  Var_08  C7   C6   C5   C4   -177.85  30.0  2
 VDA  Var_09  C8   C7   C6   C5   -177.15  30.0  2
 VDA  Var_10  C9   C8   C7   C6      0.60  30.0  2
 VDA  Var_11  C31  C30  O4   C2   -177.39  30.0  3
 VDA  Var_12  C25  C23  S22  C20   163.97  30.0  3
 VDA  Var_13  O3   C25  C23  S22    42.89  30.0  3
 VDA  Var_14  C29  C26  C25  C23   -67.49  30.0  3
 VDA  Var_15  C28  C27  C25  C23   168.48  30.0  3
 VDA  Var_16  O5   C31  C30  O4     65.21  30.0  3
 VDA  Var_17  H29  C29  C26  C25   -60.88  30.0  3
 VDA  Var_18  H28  C28  C27  C25   -65.99  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
 VDA  chir_01  C1   C2   C10  O1   negativ
 VDA  chir_02  C2   O4   C3   C1   positiv
 VDA  chir_03  C3   O2   C2   C4   negativ
 VDA  chir_04  C13  C14  C17  C12  negativ
 VDA  chir_05  C14  C8   C13  C15  negativ
 VDA  chir_06  C20  S22  C21  C17  negativ

