# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 20:34:50 2020
#   Inital geometry file: a 175 line input string
#   Ligand name: (2S)-2,5,7,8-tetramethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1
#
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
 VIT  VIT  (2S)-2,5,7,8-tetramethyl-2-[(4S,8S)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-ol  ligand  81  31  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_VIT
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
 VIT  C1    C  CH3   0  -0.670   2.0883  -0.0379   6.4513
 VIT  C2    C  CR6   0  -0.054  -0.6231   0.1347  -7.6385
 VIT  C3    C  CR6   0  -0.030  -1.0017   0.0335  -6.2964
 VIT  C4    C  CR6   0   0.335  -0.0518   0.2295  -5.2959
 VIT  C5    C  CR6   0  -0.069   1.2726   0.5490  -5.6081
 VIT  C6    C  CR6   0  -0.059   1.6375   0.7138  -6.9467
 VIT  C7    C  CR6   0   0.266   0.6913   0.4793  -7.9500
 VIT  C8    C  CH3   0  -0.738  -1.6382  -0.1149  -8.7186
 VIT  O1    O  O2    0  -0.501  -0.3613   0.1492  -3.9760
 VIT  C9    C  CT    0   0.192  -1.5396  -0.5636  -3.5865
 VIT  C10   C  CH2   0  -0.507  -2.4220  -0.3059  -5.9311
 VIT  C11   C  CH2   0  -0.438  -2.6987  -0.0796  -4.4524
 VIT  C13   C  CH3   0  -0.756   3.0463   1.1207  -7.2892
 VIT  O2    O  OH1   0  -0.645   1.0035   0.5927  -9.2711
 VIT  C14   C  CH3   0  -0.682  -1.3095  -2.0643  -3.7404
 VIT  C15   C  CH2   0  -0.420  -1.7838  -0.1821  -2.1270
 VIT  C17   C  CH2   0  -0.398  -0.9274   0.0553   0.2336
 VIT  C18   C  CH1   0  -0.222   0.0689  -0.3644   1.3175
 VIT  C19   C  CH3   0  -0.671   1.4988   0.0199   0.9481
 VIT  C20   C  CH2   0  -0.397  -0.3501   0.2347   2.6635
 VIT  C21   C  CH2   0  -0.431   0.4040  -0.3042   3.8742
 VIT  C22   C  CH2   0  -0.396  -0.0685   0.3308   5.1770
 VIT  C23   C  CH1   0  -0.222   0.5733  -0.2231   6.4520
 VIT  C24   C  CH2   0  -0.396  -0.0781   0.4301   7.6737
 VIT  C25   C  CH2   0  -0.430   0.3592  -0.1226   9.0255
 VIT  C26   C  CH2   0  -0.393  -0.3986   0.5216  10.1806
 VIT  C27   C  CH1   0  -0.230   0.0432   0.0759  11.5754
 VIT  C28   C  CH3   0  -0.652  -0.6808   0.8902  12.6435
 VIT  C29   C  CH3   0  -0.657  -0.1833  -1.4163  11.8012
 VIT  HC11  H  HCH3  0   0.209   2.3495   1.0226   6.3961
 VIT  HC12  H  HCH3  0   0.230   2.5474  -0.4427   7.3538
 VIT  HC13  H  HCH3  0   0.229   2.5584  -0.5379   5.6041
 VIT  HC81  H  HCH3  0   0.242  -2.3666   0.6979  -8.7787
 VIT  HC82  H  HCH3  0   0.256  -1.1832  -0.2140  -9.7003
 VIT  HC83  H  HCH3  0   0.240  -2.2042  -1.0275  -8.5266
 VIT  H101  H  HCH2  0   0.247  -2.6348  -1.3446  -6.2051
 VIT  H102  H  HCH2  0   0.256  -3.1151   0.2956  -6.5239
 VIT  H111  H  HCH2  0   0.241  -3.6206  -0.5841  -4.1560
 VIT  H112  H  HCH2  0   0.237  -2.8497   0.9876  -4.2633
 VIT  H121  H  HCH3  0   0.242   2.5293   1.7781  -4.3471
 VIT  H122  H  HCH3  0   0.259   1.9582   0.3079  -3.5743
 VIT  H123  H  HCH3  0   0.240   3.2339   0.2325  -4.7784
 VIT  H131  H  HCH3  0   0.259   3.4332   1.8429  -6.5715
 VIT  H132  H  HCH3  0   0.255   3.7306   0.2687  -7.2842
 VIT  H133  H  HCH3  0   0.238   3.1304   1.5999  -8.2649
 VIT  HO21  H  HOH1  0   0.471   1.9567   0.5818  -9.3972
 VIT  H141  H  HCH3  0   0.241  -1.1136  -2.3501  -4.7745
 VIT  H142  H  HCH3  0   0.243  -0.4614  -2.3982  -3.1424
 VIT  H143  H  HCH3  0   0.232  -2.1911  -2.6143  -3.4074
 VIT  H151  H  HCH2  0   0.223  -2.7143  -0.6611  -1.8069
 VIT  H152  H  HCH2  0   0.223  -1.9708   0.8969  -2.0822
 VIT  H171  H  HCH2  0   0.213  -1.9345  -0.2292   0.5593
 VIT  H172  H  HCH2  0   0.204  -0.9323   1.1496   0.1586
 VIT  H18   H  HCH1  0   0.203   0.0211  -1.4576   1.4113
 VIT  H191  H  HCH3  0   0.211   1.5801   1.0972   0.7788
 VIT  H192  H  HCH3  0   0.229   2.2065  -0.2443   1.7344
 VIT  H193  H  HCH3  0   0.229   1.8329  -0.4830   0.0401
 VIT  H201  H  HCH2  0   0.211  -1.4210   0.0528   2.8094
 VIT  H202  H  HCH2  0   0.202  -0.2351   1.3248   2.6198
 VIT  H211  H  HCH2  0   0.216   1.4761  -0.1331   3.7495
 VIT  H212  H  HCH2  0   0.205   0.2734  -1.3913   3.9281
 VIT  H221  H  HCH2  0   0.211  -1.1550   0.2083   5.2545
 VIT  H222  H  HCH2  0   0.202   0.1076   1.4128   5.1327
 VIT  H23   H  HCH1  0   0.202   0.3614  -1.3000   6.4956
 VIT  H241  H  HCH2  0   0.211  -1.1652   0.3189   7.5877
 VIT  H242  H  HCH2  0   0.202   0.1144   1.5098   7.6442
 VIT  H251  H  HCH2  0   0.211   1.4320   0.0388   9.1708
 VIT  H252  H  HCH2  0   0.211   0.2099  -1.2071   9.0342
 VIT  H261  H  HCH2  0   0.201  -1.4718   0.3239  10.0681
 VIT  H262  H  HCH2  0   0.211  -0.2853   1.6094  10.1081
 VIT  H27   H  HCH1  0   0.207   1.1182   0.2750  11.6672
 VIT  H281  H  HCH3  0   0.223  -0.3594   0.6090  13.6479
 VIT  H282  H  HCH3  0   0.222  -0.4968   1.9595  12.5232
 VIT  H283  H  HCH3  0   0.211  -1.7611   0.7334  12.5860
 VIT  H291  H  HCH3  0   0.210  -1.2374  -1.6727  11.6654
 VIT  H292  H  HCH3  0   0.227   0.3974  -2.0319  11.1137
 VIT  H293  H  HCH3  0   0.223   0.0988  -1.7072  12.8146
 VIT  C16   C  CH2   0  -0.443  -0.6698  -0.5382  -1.1472
 VIT  C12   C  CH3   0  -0.747   2.2956   0.7242  -4.5196
 VIT  H161  H  HCH2  0   0.229   0.2861  -0.1790  -1.5347
 VIT  H162  H  HCH2  0   0.214  -0.5787  -1.6249  -1.0577

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
 VIT  C1   C23   single    1.526  0.020  1.526
 VIT  C1   HC11  single    0.970  0.020  1.090
 VIT  C1   HC12  single    0.970  0.020  1.090
 VIT  C1   HC13  single    0.970  0.020  1.090
 VIT  C2   C3    aromatic  1.398  0.020  1.398
 VIT  C2   C7    aromatic  1.394  0.020  1.394
 VIT  C2   C8    single    1.503  0.020  1.503
 VIT  C3   C4    aromatic  1.393  0.020  1.393
 VIT  C3   C10   single    1.505  0.020  1.505
 VIT  C4   C5    aromatic  1.398  0.020  1.398
 VIT  C4   O1    single    1.358  0.020  1.358
 VIT  C5   C6    aromatic  1.397  0.020  1.397
 VIT  C5   C12   single    1.504  0.020  1.504
 VIT  C6   C7    aromatic  1.399  0.020  1.399
 VIT  C6   C13   single    1.506  0.020  1.506
 VIT  C7   O2    single    1.362  0.020  1.362
 VIT  C8   HC81  single    0.970  0.020  1.090
 VIT  C8   HC82  single    0.970  0.020  1.090
 VIT  C8   HC83  single    0.970  0.020  1.090
 VIT  O1   C9    single    1.431  0.020  1.431
 VIT  C9   C11   single    1.526  0.020  1.526
 VIT  C9   C14   single    1.526  0.020  1.526
 VIT  C9   C15   single    1.528  0.020  1.528
 VIT  C10  C11   single    1.521  0.020  1.521
 VIT  C10  H101  single    0.970  0.020  1.090
 VIT  C10  H102  single    0.970  0.020  1.090
 VIT  C11  H111  single    0.970  0.020  1.090
 VIT  C11  H112  single    0.970  0.020  1.090
 VIT  C12  H121  single    0.970  0.020  1.090
 VIT  C12  H122  single    0.970  0.020  1.090
 VIT  C12  H123  single    0.970  0.020  1.090
 VIT  C13  H131  single    0.970  0.020  1.090
 VIT  C13  H132  single    0.970  0.020  1.090
 VIT  C13  H133  single    0.970  0.020  1.090
 VIT  O2   HO21  single    0.850  0.020  0.980
 VIT  C14  H141  single    0.970  0.020  1.090
 VIT  C14  H142  single    0.970  0.020  1.090
 VIT  C14  H143  single    0.970  0.020  1.090
 VIT  C15  C16   single    1.526  0.020  1.526
 VIT  C15  H151  single    0.970  0.020  1.090
 VIT  C15  H152  single    0.970  0.020  1.090
 VIT  C16  C17   single    1.525  0.020  1.525
 VIT  C16  H161  single    0.970  0.020  1.090
 VIT  C16  H162  single    0.970  0.020  1.090
 VIT  C17  C18   single    1.531  0.020  1.531
 VIT  C17  H171  single    0.970  0.020  1.090
 VIT  C17  H172  single    0.970  0.020  1.090
 VIT  C18  C19   single    1.526  0.020  1.526
 VIT  C18  C20   single    1.532  0.020  1.532
 VIT  C18  H18   single    0.970  0.020  1.090
 VIT  C19  H191  single    0.970  0.020  1.090
 VIT  C19  H192  single    0.970  0.020  1.090
 VIT  C19  H193  single    0.970  0.020  1.090
 VIT  C20  C21   single    1.525  0.020  1.525
 VIT  C20  H201  single    0.970  0.020  1.090
 VIT  C20  H202  single    0.970  0.020  1.090
 VIT  C21  C22   single    1.524  0.020  1.524
 VIT  C21  H211  single    0.970  0.020  1.090
 VIT  C21  H212  single    0.970  0.020  1.090
 VIT  C22  C23   single    1.531  0.020  1.531
 VIT  C22  H221  single    0.970  0.020  1.090
 VIT  C22  H222  single    0.970  0.020  1.090
 VIT  C23  C24   single    1.531  0.020  1.531
 VIT  C23  H23   single    0.970  0.020  1.090
 VIT  C24  C25   single    1.524  0.020  1.524
 VIT  C24  H241  single    0.970  0.020  1.090
 VIT  C24  H242  single    0.970  0.020  1.090
 VIT  C25  C26   single    1.524  0.020  1.524
 VIT  C25  H251  single    0.970  0.020  1.090
 VIT  C25  H252  single    0.970  0.020  1.090
 VIT  C26  C27   single    1.529  0.020  1.529
 VIT  C26  H261  single    0.970  0.020  1.090
 VIT  C26  H262  single    0.970  0.020  1.090
 VIT  C27  C28   single    1.526  0.020  1.526
 VIT  C27  C29   single    1.526  0.020  1.526
 VIT  C27  H27   single    0.970  0.020  1.090
 VIT  C28  H281  single    0.970  0.020  1.090
 VIT  C28  H282  single    0.970  0.020  1.090
 VIT  C28  H283  single    0.970  0.020  1.090
 VIT  C29  H291  single    0.970  0.020  1.090
 VIT  C29  H292  single    0.970  0.020  1.090
 VIT  C29  H293  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
 VIT  HC13  C1   HC12  106.94  3.000
 VIT  HC13  C1   HC11  107.61  3.000
 VIT  HC12  C1   HC11  107.53  3.000
 VIT  HC13  C1   C23   111.88  3.000
 VIT  HC12  C1   C23   111.87  3.000
 VIT  HC11  C1   C23   110.78  3.000
 VIT  C8    C2   C7    121.15  3.000
 VIT  C8    C2   C3    119.66  3.000
 VIT  C7    C2   C3    119.19  3.000
 VIT  C10   C3   C4    120.05  3.000
 VIT  C10   C3   C2    120.32  3.000
 VIT  C4    C3   C2    119.63  3.000
 VIT  O1    C4   C5    116.52  3.000
 VIT  O1    C4   C3    122.28  3.000
 VIT  C5    C4   C3    121.18  3.000
 VIT  C12   C5   C6    120.13  3.000
 VIT  C12   C5   C4    120.63  3.000
 VIT  C6    C5   C4    119.23  3.000
 VIT  C13   C6   C7    121.00  3.000
 VIT  C13   C6   C5    119.61  3.000
 VIT  C7    C6   C5    119.39  3.000
 VIT  O2    C7   C6    121.77  3.000
 VIT  O2    C7   C2    116.96  3.000
 VIT  C6    C7   C2    121.26  3.000
 VIT  HC83  C8   HC82  107.46  3.000
 VIT  HC83  C8   HC81  106.62  3.000
 VIT  HC82  C8   HC81  107.29  3.000
 VIT  HC83  C8   C2    111.27  3.000
 VIT  HC82  C8   C2    112.43  3.000
 VIT  HC81  C8   C2    111.47  3.000
 VIT  C9    O1   C4    118.79  3.000
 VIT  C15   C9   C14   111.46  3.000
 VIT  C15   C9   C11   109.96  3.000
 VIT  C14   C9   C11   111.67  3.000
 VIT  C15   C9   O1    105.50  3.000
 VIT  C14   C9   O1    109.77  3.000
 VIT  C11   C9   O1    108.24  3.000
 VIT  H102  C10  H101  105.25  3.000
 VIT  H102  C10  C11   109.28  3.000
 VIT  H101  C10  C11   110.43  3.000
 VIT  H102  C10  C3    110.05  3.000
 VIT  H101  C10  C3    109.66  3.000
 VIT  C11   C10  C3    111.96  3.000
 VIT  H112  C11  H111  106.69  3.000
 VIT  H112  C11  C10   109.77  3.000
 VIT  H111  C11  C10   110.41  3.000
 VIT  H112  C11  C9    108.43  3.000
 VIT  H111  C11  C9    109.92  3.000
 VIT  C10   C11  C9    111.48  3.000
 VIT  H133  C13  H132  107.37  3.000
 VIT  H133  C13  H131  105.71  3.000
 VIT  H132  C13  H131  106.95  3.000
 VIT  H133  C13  C6    113.23  3.000
 VIT  H132  C13  C6    111.97  3.000
 VIT  H131  C13  C6    111.20  3.000
 VIT  HO21  O2   C7    110.70  3.000
 VIT  H143  C14  H142  107.86  3.000
 VIT  H143  C14  H141  107.60  3.000
 VIT  H142  C14  H141  107.46  3.000
 VIT  H143  C14  C9    110.07  3.000
 VIT  H142  C14  C9    111.30  3.000
 VIT  H141  C14  C9    112.36  3.000
 VIT  H152  C15  H151  105.90  3.000
 VIT  H152  C15  C16   109.15  3.000
 VIT  H151  C15  C16   109.32  3.000
 VIT  H152  C15  C9    108.18  3.000
 VIT  H151  C15  C9    107.82  3.000
 VIT  C16   C15  C9    116.00  3.000
 VIT  H172  C17  H171  105.98  3.000
 VIT  H172  C17  C18   108.96  3.000
 VIT  H171  C17  C18   108.45  3.000
 VIT  H172  C17  C16   109.09  3.000
 VIT  H171  C17  C16   108.86  3.000
 VIT  C18   C17  C16   115.12  3.000
 VIT  H18   C18  C20   107.60  3.000
 VIT  H18   C18  C19   108.18  3.000
 VIT  C20   C18  C19   111.75  3.000
 VIT  H18   C18  C17   107.77  3.000
 VIT  C20   C18  C17   109.69  3.000
 VIT  C19   C18  C17   111.68  3.000
 VIT  H193  C19  H192  106.86  3.000
 VIT  H193  C19  H191  107.62  3.000
 VIT  H192  C19  H191  107.58  3.000
 VIT  H193  C19  C18   111.87  3.000
 VIT  H192  C19  C18   111.87  3.000
 VIT  H191  C19  C18   110.81  3.000
 VIT  H202  C20  H201  105.82  3.000
 VIT  H202  C20  C21   109.32  3.000
 VIT  H201  C20  C21   108.59  3.000
 VIT  H202  C20  C18   108.96  3.000
 VIT  H201  C20  C18   108.63  3.000
 VIT  C21   C20  C18   115.11  3.000
 VIT  H212  C21  H211  106.13  3.000
 VIT  H212  C21  C22   109.52  3.000
 VIT  H211  C21  C22   109.66  3.000
 VIT  H212  C21  C20   109.30  3.000
 VIT  H211  C21  C20   109.83  3.000
 VIT  C22   C21  C20   112.22  3.000
 VIT  H222  C22  H221  105.79  3.000
 VIT  H222  C22  C23   108.85  3.000
 VIT  H221  C22  C23   108.43  3.000
 VIT  H222  C22  C21   109.06  3.000
 VIT  H221  C22  C21   108.73  3.000
 VIT  C23   C22  C21   115.53  3.000
 VIT  H23   C23  C24   107.73  3.000
 VIT  H23   C23  C22   107.87  3.000
 VIT  C24   C23  C22   109.38  3.000
 VIT  H23   C23  C1    108.09  3.000
 VIT  C24   C23  C1    111.78  3.000
 VIT  C22   C23  C1    111.83  3.000
 VIT  H242  C24  H241  105.77  3.000
 VIT  H242  C24  C25   109.29  3.000
 VIT  H241  C24  C25   108.50  3.000
 VIT  H242  C24  C23   108.89  3.000
 VIT  H241  C24  C23   108.43  3.000
 VIT  C25   C24  C23   115.53  3.000
 VIT  H252  C25  H251  106.18  3.000
 VIT  H252  C25  C26   110.17  3.000
 VIT  H251  C25  C26   108.93  3.000
 VIT  H252  C25  C24   109.09  3.000
 VIT  H251  C25  C24   110.21  3.000
 VIT  C26   C25  C24   112.09  3.000
 VIT  H262  C26  H261  105.85  3.000
 VIT  H262  C26  C27   108.64  3.000
 VIT  H261  C26  C27   108.88  3.000
 VIT  H262  C26  C25   108.54  3.000
 VIT  H261  C26  C25   109.42  3.000
 VIT  C27   C26  C25   115.11  3.000
 VIT  H27   C27  C29   108.09  3.000
 VIT  H27   C27  C28   108.03  3.000
 VIT  C29   C27  C28   110.36  3.000
 VIT  H27   C27  C26   107.84  3.000
 VIT  C29   C27  C26   112.15  3.000
 VIT  C28   C27  C26   110.23  3.000
 VIT  H283  C28  H282  107.53  3.000
 VIT  H283  C28  H281  107.60  3.000
 VIT  H282  C28  H281  107.71  3.000
 VIT  H283  C28  C27   110.83  3.000
 VIT  H282  C28  C27   111.45  3.000
 VIT  H281  C28  C27   111.54  3.000
 VIT  H293  C29  H292  107.29  3.000
 VIT  H293  C29  H291  107.58  3.000
 VIT  H292  C29  H291  107.62  3.000
 VIT  H293  C29  C27   111.08  3.000
 VIT  H292  C29  C27   112.32  3.000
 VIT  H291  C29  C27   110.74  3.000
 VIT  H162  C16  H161  106.43  3.000
 VIT  H162  C16  C17   109.06  3.000
 VIT  H161  C16  C17   109.95  3.000
 VIT  H162  C16  C15   110.19  3.000
 VIT  H161  C16  C15   109.54  3.000
 VIT  C17   C16  C15   111.55  3.000
 VIT  H123  C12  H122  107.51  3.000
 VIT  H123  C12  H121  106.75  3.000
 VIT  H122  C12  H121  107.37  3.000
 VIT  H123  C12  C5    111.16  3.000
 VIT  H122  C12  C5    111.95  3.000
 VIT  H121  C12  C5    111.83  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
 VIT  CONST_01  C5    C4   C3   C2      0.00   0.0  0
 VIT  CONST_02  C5    C6   C7   C2      0.00   0.0  0
 VIT  CONST_03  C6    C7   C2   C3      0.00   0.0  0
 VIT  CONST_04  C6    C5   C4   C3      0.00   0.0  0
 VIT  CONST_05  C7    C2   C3   C4      0.00   0.0  0
 VIT  CONST_06  C7    C6   C5   C4      0.00   0.0  0
 VIT  CONST_07  C13   C6   C7   C2    180.00   0.0  0
 VIT  CONST_08  O2    C7   C2   C3    180.00   0.0  0
 VIT  CONST_09  C12   C5   C4   C3    180.00   0.0  0
 VIT  CONST_10  C8    C2   C3   C4    180.00   0.0  0
 VIT  CONST_11  C13   C6   C5   C4    180.00   0.0  0
 VIT  CONST_12  O2    C7   C6   C5    180.00   0.0  0
 VIT  CONST_13  C8    C2   C7   C6    180.00   0.0  0
 VIT  CONST_14  C12   C5   C6   C7    180.00   0.0  0
 VIT  CONST_15  C10   C3   C2   C8      0.00   0.0  0
 VIT  CONST_16  C12   C5   C4   O1      0.00   0.0  0
 VIT  Var_01    C11   C10  C3   C2   -167.87  30.0  1
 VIT  Var_02    C9    C11  C10  C3    -41.68  30.0  1
 VIT  Var_03    HC81  C8   C2   C3     71.62  30.0  2
 VIT  Var_04    H121  C12  C5   C4   -104.37  30.0  2
 VIT  Var_05    H131  C13  C6   C5    -37.98  30.0  2
 VIT  Var_06    C17   C16  C15  C9    172.07  30.0  3
 VIT  Var_07    C18   C17  C16  C15   174.27  30.0  3
 VIT  Var_08    C22   C21  C20  C18  -179.75  30.0  3
 VIT  Var_09    C23   C22  C21  C20   176.09  30.0  3
 VIT  Var_10    C26   C25  C24  C23  -176.47  30.0  3
 VIT  Var_11    C27   C26  C25  C24  -176.61  30.0  3
 VIT  Var_12    C28   C27  C26  C25   174.12  30.0  3
 VIT  Var_13    H281  C28  C27  C26  -178.34  30.0  3
 VIT  Var_14    H291  C29  C27  C26   -58.17  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
 VIT  chir_01  C9   C11  O1   C15  negativ
 VIT  chir_02  C18  C17  C19  C20  negativ
 VIT  chir_03  C23  C1   C22  C24  positiv

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
 VIT  plan-1  C2   0.020
 VIT  plan-1  C3   0.020
 VIT  plan-1  C4   0.020
 VIT  plan-1  C5   0.020
 VIT  plan-1  C6   0.020
 VIT  plan-1  C7   0.020
 VIT  plan-1  C8   0.020
 VIT  plan-1  O1   0.020
 VIT  plan-1  C10  0.020
 VIT  plan-1  C13  0.020
 VIT  plan-1  O2   0.020
 VIT  plan-1  C12  0.020

