# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon May 25 11:42:31 2020
#   Inital geometry file: a 191 line input string
#   Ligand name: (1R,3R,7E,17beta)-17-[(6R)-1,1,1-trifluoro-2,10-dihydroxy-10-methyl-2-(trifluoromethyl)undec-3-yn-6-yl]-9,10-secoestra-5,7-diene-1,3-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(O)CCC[C@H](CC#CC(O)(C(F)(F)F)C(F)(F)F)[C@H]1CC[C@H]2C(/CCC[C@]12C)=C/[CH]=[C]3C[C@@H](O)[CH2][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
 H97  H97  (1R,3R,7E,17beta)-17-[(6R)-1,1,1-trifluoro-2,10-dihydroxy-10-methyl-2-(trifluoromethyl)undec-3-yn-6-yl]-9,10-secoestra-5,7-diene-1,3-diol  ligand  85  41  .  2022-07-25  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_H97
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
 H97  C1    C  CH1   0   0.038   -7.6817  -2.4559  -0.4162
 H97  F1    F  F     0  -0.289    6.3663   1.0576  -0.4286
 H97  O1    O  OH1   0  -0.668   -6.6578  -2.8083   0.4928
 H97  C2    C  CH2   0  -0.485   -8.9626  -2.2627   0.3822
 H97  F2    F  F     0  -0.291    7.5802  -0.4159   0.5540
 H97  O2    O  OH1   0  -0.675  -10.1454  -0.9305   1.9437
 H97  C3    C  CH1   0   0.078   -8.8887  -1.0586   1.3099
 H97  F3    F  F     0  -0.289    5.5605  -0.0719   1.2162
 H97  O3    O  OH1   0  -0.648    6.7782  -1.2147  -1.8990
 H97  C4    C  CH2   0  -0.531   -8.5205   0.2010   0.5174
 H97  F4    F  F     0  -0.292    6.9179  -3.0423   0.1750
 H97  O4    O  OH1   0  -0.678    2.4323   5.2622   0.4678
 H97  C5    C  C     0   0.141   -7.2511  -0.0092  -0.2564
 H97  F5    F  F     0  -0.295    5.3342  -3.4626  -1.2146
 H97  C6    C  C1    0  -0.335   -6.1718   0.7632  -0.0563
 H97  F6    F  F     0  -0.288    4.8705  -2.6766   0.7339
 H97  C7    C  C1    0  -0.363   -4.8831   0.6341  -0.7128
 H97  C8    C  C     0   0.156   -3.8124   1.4234  -0.5302
 H97  C9    C  CH2   0  -0.505   -3.7549   2.6199   0.3805
 H97  C10   C  CH2   0  -0.563   -7.3289  -1.1802  -1.1885
 H97  C11   C  CH2   0  -0.433   -2.5478   2.5680   1.3228
 H97  C12   C  CH2   0  -0.422   -1.2351   2.2935   0.5885
 H97  C13   C  CT    0  -0.064   -1.3204   1.0303  -0.2730
 H97  C14   C  CH1   0  -0.243   -2.5140   1.2144  -1.2445
 H97  C15   C  CH2   0  -0.456   -2.3543   0.0915  -2.2564
 H97  C16   C  CH2   0  -0.448   -0.8280  -0.0487  -2.4052
 H97  C17   C  CH1   0  -0.188   -0.1754   0.8188  -1.2951
 H97  C18   C  CH3   0  -0.681   -1.5031  -0.2125   0.6000
 H97  C20   C  CH1   0  -0.243    1.1461   0.2127  -0.8020
 H97  C21   C  CH2   0  -0.658    2.0813   0.0319  -2.0215
 H97  C22   C  CSP   0   0.159    3.4091  -0.4265  -1.6562
 H97  C23   C  CSP   0   0.060    4.5009  -0.7873  -1.3082
 H97  C24   C  CT    0  -0.294    5.8325  -1.1900  -0.8784
 H97  C25   C  CT    0   1.005    5.7399  -2.6133  -0.2716
 H97  C26   C  CT    0   1.016    6.3449  -0.1432   0.1420
 H97  C27   C  CH2   0  -0.448    1.8426   0.9873   0.3190
 H97  C28   C  CH2   0  -0.440    2.3330   2.3833  -0.0509
 H97  C29   C  CH2   0  -0.402    3.0006   3.0647   1.1372
 H97  C30   C  CT    0   0.198    3.5416   4.4742   0.8821
 H97  C31   C  CH3   0  -0.677    4.6245   4.4703  -0.1965
 H97  C32   C  CH3   0  -0.666    4.1225   5.0317   2.1815
 H97  H1    H  HCH1  0   0.221   -7.8432  -3.2629  -1.1440
 H97  HO1   H  HOH1  0   0.446   -5.8247  -2.8432   0.0131
 H97  H2    H  HCH2  0   0.230   -9.7857  -2.1180  -0.3248
 H97  H2A   H  HCH2  0   0.246   -9.1866  -3.1693   0.9513
 H97  HO2   H  HOH1  0   0.448  -10.0870  -0.2121   2.5812
 H97  H3    H  HCH1  0   0.201   -8.1017  -1.2301   2.0563
 H97  HO3   H  HOH1  0   0.485    6.3397  -1.2817  -2.7552
 H97  H4    H  HCH2  0   0.231   -9.3446   0.4157  -0.1752
 H97  H4A   H  HCH2  0   0.242   -8.4276   1.0556   1.1936
 H97  HO4   H  HOH1  0   0.440    2.7461   6.1574   0.3032
 H97  H6    H  H     0   0.228   -6.2757   1.5594   0.6746
 H97  H7    H  H     0   0.226   -4.7831  -0.1768  -1.4255
 H97  H9    H  HCH2  0   0.231   -3.6670   3.5169  -0.2451
 H97  H9A   H  HCH2  0   0.244   -4.6677   2.7409   0.9631
 H97  H10   H  HCH2  0   0.255   -6.4111  -1.3329  -1.7588
 H97  H10A  H  HCH2  0   0.245   -8.1198  -1.0057  -1.9270
 H97  H11   H  HCH2  0   0.234   -2.4731   3.5162   1.8606
 H97  H11A  H  HCH2  0   0.223   -2.7164   1.8012   2.0830
 H97  H12   H  HCH2  0   0.213   -1.0017   3.1456  -0.0605
 H97  H12A  H  HCH2  0   0.233   -0.4287   2.2301   1.3204
 H97  H14   H  HCH1  0   0.232   -2.3040   2.1555  -1.7775
 H97  H15   H  HCH2  0   0.223   -2.7924  -0.8399  -1.8906
 H97  H15A  H  HCH2  0   0.236   -2.8475   0.3223  -3.2018
 H97  H16   H  HCH2  0   0.225   -0.5292  -1.0953  -2.3019
 H97  H16A  H  HCH2  0   0.238   -0.4927   0.2699  -3.3926
 H97  H17   H  HCH1  0   0.223    0.0476   1.8061  -1.7212
 H97  H18   H  HCH3  0   0.238   -2.4306  -0.1781   1.1717
 H97  H18A  H  HCH3  0   0.234   -1.5286  -1.1310   0.0112
 H97  H18B  H  HCH3  0   0.231   -0.6854  -0.3104   1.3178
 H97  H20   H  HCH1  0   0.237    0.9337  -0.7913  -0.4180
 H97  H21   H  HCH2  0   0.295    1.6474  -0.6834  -2.7226
 H97  H21A  H  HCH2  0   0.276    2.1747   0.9740  -2.5698
 H97  H27   H  HCH2  0   0.234    1.1739   1.0495   1.1794
 H97  H27A  H  HCH2  0   0.232    2.6976   0.3991   0.6667
 H97  H28   H  HCH2  0   0.222    3.0465   2.3080  -0.8758
 H97  H28A  H  HCH2  0   0.228    1.5030   2.9966  -0.4099
 H97  H29   H  HCH2  0   0.218    2.2877   3.1120   1.9684
 H97  H29A  H  HCH2  0   0.212    3.8321   2.4430   1.4864
 H97  H31   H  HCH3  0   0.226    5.0247   5.4758  -0.3491
 H97  H31A  H  HCH3  0   0.219    5.4586   3.8296   0.0931
 H97  H31B  H  HCH3  0   0.233    4.2470   4.1143  -1.1556
 H97  H32   H  HCH3  0   0.228    3.3725   5.0482   2.9745
 H97  H32A  H  HCH3  0   0.221    4.9628   4.4268   2.5256
 H97  H32B  H  HCH3  0   0.225    4.4905   6.0519   2.0443

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
 H97  C10  C1    single  1.532  0.020  1.532
 H97  C2   C1    single  1.522  0.020  1.522
 H97  O1   C1    single  1.414  0.020  1.414
 H97  C1   H1    single  0.970  0.020  1.090
 H97  F1   C26   single  1.330  0.020  1.330
 H97  O1   HO1   single  0.850  0.020  0.980
 H97  C2   C3    single  1.522  0.020  1.522
 H97  C2   H2    single  0.970  0.020  1.090
 H97  C2   H2A   single  0.970  0.020  1.090
 H97  C26  F2    single  1.330  0.020  1.330
 H97  C3   O2    single  1.413  0.020  1.413
 H97  O2   HO2   single  0.850  0.020  0.980
 H97  C4   C3    single  1.533  0.020  1.533
 H97  C3   H3    single  0.970  0.020  1.090
 H97  F3   C26   single  1.332  0.020  1.332
 H97  C24  O3    single  1.392  0.020  1.392
 H97  O3   HO3   single  0.850  0.020  0.980
 H97  C4   C5    single  1.501  0.020  1.501
 H97  C4   H4    single  0.970  0.020  1.090
 H97  C4   H4A   single  0.970  0.020  1.090
 H97  F4   C25   single  1.331  0.020  1.331
 H97  O4   C30   single  1.422  0.020  1.422
 H97  O4   HO4   single  0.850  0.020  0.980
 H97  C10  C5    single  1.499  0.020  1.499
 H97  C5   C6    double  1.342  0.020  1.342
 H97  C25  F5    single  1.332  0.020  1.332
 H97  C6   C7    single  1.452  0.020  1.452
 H97  C6   H6    single  0.930  0.020  1.080
 H97  F6   C25   single  1.331  0.020  1.331
 H97  C8   C7    double  1.343  0.020  1.343
 H97  C7   H7    single  0.930  0.020  1.080
 H97  C9   C8    single  1.505  0.020  1.505
 H97  C8   C14   single  1.497  0.020  1.497
 H97  C11  C9    single  1.532  0.020  1.532
 H97  C9   H9    single  0.970  0.020  1.090
 H97  C9   H9A   single  0.970  0.020  1.090
 H97  C10  H10   single  0.970  0.020  1.090
 H97  C10  H10A  single  0.970  0.020  1.090
 H97  C11  C12   single  1.529  0.020  1.529
 H97  C11  H11   single  0.970  0.020  1.090
 H97  C11  H11A  single  0.970  0.020  1.090
 H97  C12  C13   single  1.531  0.020  1.531
 H97  C12  H12   single  0.970  0.020  1.090
 H97  C12  H12A  single  0.970  0.020  1.090
 H97  C18  C13   single  1.530  0.020  1.530
 H97  C13  C17   single  1.549  0.020  1.549
 H97  C13  C14   single  1.550  0.020  1.550
 H97  C14  C15   single  1.520  0.020  1.520
 H97  C14  H14   single  0.970  0.020  1.090
 H97  C16  C15   single  1.540  0.020  1.540
 H97  C15  H15   single  0.970  0.020  1.090
 H97  C15  H15A  single  0.970  0.020  1.090
 H97  C17  C16   single  1.553  0.020  1.553
 H97  C16  H16   single  0.970  0.020  1.090
 H97  C16  H16A  single  0.970  0.020  1.090
 H97  C20  C17   single  1.535  0.020  1.535
 H97  C17  H17   single  0.970  0.020  1.090
 H97  C18  H18   single  0.970  0.020  1.090
 H97  C18  H18A  single  0.970  0.020  1.090
 H97  C18  H18B  single  0.970  0.020  1.090
 H97  C21  C20   single  1.547  0.020  1.547
 H97  C20  C27   single  1.530  0.020  1.530
 H97  C20  H20   single  0.970  0.020  1.090
 H97  C22  C21   single  1.451  0.020  1.451
 H97  C21  H21   single  0.970  0.020  1.090
 H97  C21  H21A  single  0.970  0.020  1.090
 H97  C23  C22   triple  1.201  0.020  1.201
 H97  C24  C23   single  1.456  0.020  1.456
 H97  C26  C24   single  1.549  0.020  1.549
 H97  C25  C24   single  1.550  0.020  1.550
 H97  C27  C28   single  1.525  0.020  1.525
 H97  C27  H27   single  0.970  0.020  1.090
 H97  C27  H27A  single  0.970  0.020  1.090
 H97  C28  C29   single  1.524  0.020  1.524
 H97  C28  H28   single  0.970  0.020  1.090
 H97  C28  H28A  single  0.970  0.020  1.090
 H97  C29  C30   single  1.531  0.020  1.531
 H97  C29  H29   single  0.970  0.020  1.090
 H97  C29  H29A  single  0.970  0.020  1.090
 H97  C30  C32   single  1.529  0.020  1.529
 H97  C30  C31   single  1.529  0.020  1.529
 H97  C31  H31   single  0.970  0.020  1.090
 H97  C31  H31A  single  0.970  0.020  1.090
 H97  C31  H31B  single  0.970  0.020  1.090
 H97  C32  H32   single  0.970  0.020  1.090
 H97  C32  H32A  single  0.970  0.020  1.090
 H97  C32  H32B  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
 H97  H1    C1   C10   108.15  3.000
 H97  H1    C1   C2    108.49  3.000
 H97  C10   C1   C2    110.64  3.000
 H97  H1    C1   O1    110.44  3.000
 H97  C2    C1   O1    107.69  3.000
 H97  C10   C1   O1    111.40  3.000
 H97  HO1   O1   C1    108.40  3.000
 H97  H2A   C2   H2    106.96  3.000
 H97  H2A   C2   C3    110.40  3.000
 H97  H2    C2   C3    109.01  3.000
 H97  H2A   C2   C1    109.89  3.000
 H97  H2    C2   C1    108.11  3.000
 H97  C3    C2   C1    112.30  3.000
 H97  HO2   O2   C3    108.11  3.000
 H97  H3    C3   C4    107.91  3.000
 H97  H3    C3   O2    110.28  3.000
 H97  C4    C3   O2    111.77  3.000
 H97  H3    C3   C2    109.01  3.000
 H97  C4    C3   C2    110.28  3.000
 H97  O2    C3   C2    107.57  3.000
 H97  HO3   O3   C24   110.08  3.000
 H97  H4A   C4   H4    107.52  3.000
 H97  H4A   C4   C5    110.87  3.000
 H97  H4    C4   C5    109.70  3.000
 H97  H4A   C4   C3    110.04  3.000
 H97  H4    C4   C3    107.85  3.000
 H97  C5    C4   C3    110.76  3.000
 H97  HO4   O4   C30   108.10  3.000
 H97  C10   C5   C6    125.74  3.000
 H97  C6    C5   C4    121.49  3.000
 H97  C10   C5   C4    112.71  3.000
 H97  H6    C6   C7    117.03  3.000
 H97  H6    C6   C5    116.45  3.000
 H97  C7    C6   C5    126.52  3.000
 H97  H7    C7   C8    117.10  3.000
 H97  H7    C7   C6    116.46  3.000
 H97  C8    C7   C6    126.44  3.000
 H97  C14   C8   C9    111.51  3.000
 H97  C14   C8   C7    123.02  3.000
 H97  C9    C8   C7    125.46  3.000
 H97  H9A   C9   H9    106.34  3.000
 H97  H9A   C9   C11   109.56  3.000
 H97  H9    C9   C11   108.37  3.000
 H97  H9A   C9   C8    112.33  3.000
 H97  H9    C9   C8    107.94  3.000
 H97  C11   C9   C8    112.05  3.000
 H97  H10A  C10  H10   106.08  3.000
 H97  H10A  C10  C5    109.40  3.000
 H97  H10   C10  C5    113.00  3.000
 H97  H10A  C10  C1    107.82  3.000
 H97  H10   C10  C1    109.91  3.000
 H97  C5    C10  C1    110.42  3.000
 H97  H11A  C11  H11   106.08  3.000
 H97  H11A  C11  C12   109.91  3.000
 H97  H11   C11  C12   109.48  3.000
 H97  H11A  C11  C9    109.27  3.000
 H97  H11   C11  C9    109.10  3.000
 H97  C12   C11  C9    112.77  3.000
 H97  H12A  C12  H12   106.55  3.000
 H97  H12A  C12  C13   111.76  3.000
 H97  H12   C12  C13   108.66  3.000
 H97  H12A  C12  C11   108.84  3.000
 H97  H12   C12  C11   109.12  3.000
 H97  C13   C12  C11   111.75  3.000
 H97  C18   C13  C17   110.72  3.000
 H97  C17   C13  C14    99.89  3.000
 H97  C18   C13  C14   111.24  3.000
 H97  C14   C13  C12   107.31  3.000
 H97  C17   C13  C12   116.27  3.000
 H97  C18   C13  C12   110.84  3.000
 H97  H14   C14  C15   106.80  3.000
 H97  H14   C14  C13   104.95  3.000
 H97  C15   C14  C13   104.40  3.000
 H97  H14   C14  C8    106.08  3.000
 H97  C15   C14  C8    120.80  3.000
 H97  C13   C14  C8    112.68  3.000
 H97  H15A  C15  H15   106.81  3.000
 H97  H15A  C15  C16   112.56  3.000
 H97  H15   C15  C16   110.62  3.000
 H97  H15A  C15  C14   111.91  3.000
 H97  H15   C15  C14   111.40  3.000
 H97  C16   C15  C14   103.63  3.000
 H97  H16A  C16  H16   106.33  3.000
 H97  H16A  C16  C17   110.79  3.000
 H97  H16   C16  C17   110.64  3.000
 H97  H16A  C16  C15   111.45  3.000
 H97  H16   C16  C15   110.42  3.000
 H97  C17   C16  C15   107.25  3.000
 H97  H17   C17  C20   107.74  3.000
 H97  H17   C17  C16   108.08  3.000
 H97  C20   C17  C16   111.77  3.000
 H97  H17   C17  C13   106.45  3.000
 H97  C20   C17  C13   118.56  3.000
 H97  C16   C17  C13   103.73  3.000
 H97  H18B  C18  H18A  107.25  3.000
 H97  H18B  C18  H18   107.16  3.000
 H97  H18A  C18  H18   106.83  3.000
 H97  H18B  C18  C13   111.00  3.000
 H97  H18A  C18  C13   112.25  3.000
 H97  H18   C18  C13   112.04  3.000
 H97  H20   C20  C27   107.18  3.000
 H97  H20   C20  C21   106.64  3.000
 H97  C27   C20  C21   111.18  3.000
 H97  H20   C20  C17   107.91  3.000
 H97  C27   C20  C17   115.30  3.000
 H97  C21   C20  C17   108.26  3.000
 H97  H21A  C21  H21   106.04  3.000
 H97  H21A  C21  C22   108.66  3.000
 H97  H21   C21  C22   108.56  3.000
 H97  H21A  C21  C20   110.24  3.000
 H97  H21   C21  C20   110.03  3.000
 H97  C22   C21  C20   113.05  3.000
 H97  C23   C22  C21   180.00  3.000
 H97  C24   C23  C22   180.00  3.000
 H97  C26   C24  C25   112.48  3.000
 H97  C25   C24  C23   108.35  3.000
 H97  C26   C24  C23   108.06  3.000
 H97  C25   C24  O3    108.14  3.000
 H97  C26   C24  O3    105.68  3.000
 H97  C23   C24  O3    114.21  3.000
 H97  C24   C25  F6    112.24  3.000
 H97  C24   C25  F5    109.05  3.000
 H97  F6    C25  F5    107.79  3.000
 H97  C24   C25  F4    111.99  3.000
 H97  F6    C25  F4    108.02  3.000
 H97  F5    C25  F4    107.55  3.000
 H97  C24   C26  F3    111.87  3.000
 H97  C24   C26  F2    111.88  3.000
 H97  F3    C26  F2    107.94  3.000
 H97  C24   C26  F1    109.44  3.000
 H97  F3    C26  F1    107.89  3.000
 H97  F2    C26  F1    107.64  3.000
 H97  H27A  C27  H27   105.00  3.000
 H97  H27A  C27  C28   108.53  3.000
 H97  H27   C27  C28   109.63  3.000
 H97  H27A  C27  C20   108.43  3.000
 H97  H27   C27  C20   109.11  3.000
 H97  C28   C27  C20   115.60  3.000
 H97  H28A  C28  H28   106.64  3.000
 H97  H28A  C28  C29   109.76  3.000
 H97  H28   C28  C29   109.46  3.000
 H97  H28A  C28  C27   110.44  3.000
 H97  H28   C28  C27   109.25  3.000
 H97  C29   C28  C27   111.17  3.000
 H97  H29A  C29  H29   106.06  3.000
 H97  H29A  C29  C30   107.90  3.000
 H97  H29   C29  C30   108.44  3.000
 H97  H29A  C29  C28   109.11  3.000
 H97  H29   C29  C28   109.00  3.000
 H97  C30   C29  C28   115.88  3.000
 H97  C32   C30  C31   109.36  3.000
 H97  C31   C30  C29   111.44  3.000
 H97  C32   C30  C29   109.17  3.000
 H97  C31   C30  O4    110.39  3.000
 H97  C32   C30  O4    110.00  3.000
 H97  C29   C30  O4    106.44  3.000
 H97  H31B  C31  H31A  107.85  3.000
 H97  H31B  C31  H31   107.72  3.000
 H97  H31A  C31  H31   107.31  3.000
 H97  H31B  C31  C30   112.10  3.000
 H97  H31A  C31  C30   110.85  3.000
 H97  H31   C31  C30   110.83  3.000
 H97  H32B  C32  H32A  107.32  3.000
 H97  H32B  C32  H32   107.96  3.000
 H97  H32A  C32  H32   107.96  3.000
 H97  H32B  C32  C30   111.20  3.000
 H97  H32A  C32  C30   111.01  3.000
 H97  H32   C32  C30   111.22  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
 H97  Var_01  C4   C5   C10  C1    -56.87  30.0  1
 H97  Var_02  C10  C5   C4   C3     57.01  30.0  1
 H97  Var_03  C12  C11  C9   C8     50.30  30.0  1
 H97  Var_04  C13  C12  C11  C9    -53.84  30.0  1
 H97  Var_05  C14  C8   C9   C11   -51.87  30.0  1
 H97  Var_06  C17  C16  C15  C14     9.81  30.0  1
 H97  Var_07  C7   C6   C5   C4    178.17  30.0  2
 H97  Var_08  C8   C7   C6   C5    178.63  30.0  2
 H97  Var_09  C9   C8   C7   C6     -1.24  30.0  2
 H97  Var_10  O3   C24  C26  F1     63.89  30.0  3
 H97  Var_11  F4   C25  C24  O3     57.16  30.0  3
 H97  Var_12  C28  C29  C30  O4     58.98  30.0  3
 H97  Var_13  C29  C28  C27  C20   179.66  30.0  3
 H97  Var_14  C30  C29  C28  C27   179.68  30.0  3
 H97  Var_15  H32  C32  C30  O4     58.61  30.0  3
 H97  Var_16  H31  C31  C30  O4     63.66  30.0  3
 H97  Var_17  H21  C21  C22  C23  -145.71  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
 H97  chir_01  C1   C10  C2   O1   positiv
 H97  chir_02  C3   O2   C4   C2   positiv
 H97  chir_03  C13  C12  C17  C14  positiv
 H97  chir_04  C14  C15  C13  C8   positiv
 H97  chir_05  C17  C20  C16  C13  negativ
 H97  chir_06  C20  C27  C21  C17  positiv

