# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 23:55:45 2020
#   Inital geometry file: a 175 line input string
#   Ligand name: (2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-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
 VIV  VIV  (2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-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_VIV
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
 VIV  O1    O  O2    0  -0.496  -3.9690  -0.3665  -0.1492
 VIV  O2    O  OH1   0  -0.642  -9.2182   1.1753  -0.3088
 VIV  C1    C  CH3   0  -0.669   6.4695   1.9470  -0.1204
 VIV  C2    C  CR6   0  -0.052  -7.6322  -0.5269   0.0080
 VIV  C3    C  CR6   0  -0.027  -6.2979  -0.9495   0.0401
 VIV  C4    C  CR6   0   0.339  -5.2830  -0.0264  -0.1808
 VIV  C5    C  CR6   0  -0.094  -5.5570   1.3169  -0.4742
 VIV  C6    C  CR6   0  -0.043  -6.8875   1.7385  -0.5145
 VIV  C7    C  CR6   0   0.266  -7.9082   0.8064  -0.2719
 VIV  C8    C  CH3   0  -0.739  -8.7326  -1.5160   0.2711
 VIV  C9    C  CT    0   0.195  -3.5857  -1.5780   0.5074
 VIV  C10   C  CH2   0  -0.505  -5.9620  -2.3893   0.3195
 VIV  C11   C  CH2   0  -0.440  -4.5016  -2.6981   0.0238
 VIV  C12   C  CH3   0  -0.723  -4.3918   2.2372  -0.7201
 VIV  C13   C  CH3   0  -0.796  -7.2912   3.1630  -0.7916
 VIV  C14   C  CH3   0  -0.682  -3.6760  -1.3932   2.0198
 VIV  C15   C  CH2   0  -0.419  -2.1480  -1.8471   0.0617
 VIV  C16   C  CH2   0  -0.440  -1.1366  -0.7550   0.3946
 VIV  C17   C  CH2   0  -0.399   0.2303  -1.0350  -0.2207
 VIV  C18   C  CH1   0  -0.222   1.3266  -0.0460   0.1837
 VIV  C19   C  CH3   0  -0.671   0.9743   1.3817  -0.2257
 VIV  C20   C  CH2   0  -0.398   2.6751  -0.4868  -0.3942
 VIV  C21   C  CH2   0  -0.431   3.8771   0.2740   0.1545
 VIV  C22   C  CH2   0  -0.397   5.2030  -0.2248  -0.4080
 VIV  C23   C  CH1   0  -0.222   6.4465   0.4500   0.1786
 VIV  C24   C  CH2   0  -0.397   7.7089  -0.2480  -0.3354
 VIV  C25   C  CH2   0  -0.430   9.0134   0.2431   0.2823
 VIV  C26   C  CH2   0  -0.393  10.2254  -0.5506  -0.1918
 VIV  C27   C  CH1   0  -0.229  11.5577  -0.1134   0.4219
 VIV  C28   C  CH3   0  -0.652  12.6701  -1.0783   0.0229
 VIV  C29   C  CH3   0  -0.657  11.9331   1.3144   0.0362
 VIV  HO21  H  HOH1  0   0.477  -9.3046   2.1276  -0.4151
 VIV  HC12  H  HCH3  0   0.229   7.3311   2.4395   0.3310
 VIV  HC13  H  HCH3  0   0.210   6.5138   2.1240  -1.1984
 VIV  HC81  H  HCH3  0   0.240  -8.5479  -2.0772   1.1886
 VIV  HC82  H  HCH3  0   0.256  -9.7050  -1.0412   0.3687
 VIV  HC83  H  HCH3  0   0.242  -8.8088  -2.2515  -0.5338
 VIV  H101  H  HCH2  0   0.256  -6.5971  -3.0443  -0.2819
 VIV  H102  H  HCH2  0   0.247  -6.2022  -2.6311   1.3602
 VIV  H111  H  HCH2  0   0.237  -4.3597  -2.8202  -1.0545
 VIV  H112  H  HCH2  0   0.241  -4.2103  -3.6425   0.4879
 VIV  H121  H  HCH3  0   0.241  -3.9081   2.5263   0.2160
 VIV  H122  H  HCH3  0   0.244  -3.6286   1.7595  -1.3326
 VIV  H123  H  HCH3  0   0.238  -4.6815   3.1513  -1.2303
 VIV  H131  H  HCH3  0   0.249  -7.8795   3.5838   0.0293
 VIV  H132  H  HCH3  0   0.268  -6.4420   3.8260  -0.9189
 VIV  H133  H  HCH3  0   0.254  -7.8936   3.2460  -1.7004
 VIV  H141  H  HCH3  0   0.243  -3.0488  -0.5681   2.3573
 VIV  H142  H  HCH3  0   0.241  -4.6935  -1.1856   2.3533
 VIV  H143  H  HCH3  0   0.231  -3.3423  -2.2988   2.5289
 VIV  H151  H  HCH2  0   0.222  -2.1512  -2.0171  -1.0209
 VIV  H152  H  HCH2  0   0.222  -1.8277  -2.7911   0.5135
 VIV  H161  H  HCH2  0   0.212  -1.0236  -0.6647   1.4792
 VIV  H162  H  HCH2  0   0.229  -1.5156   0.2065   0.0421
 VIV  H171  H  HCH2  0   0.204   0.1409  -1.0438  -1.3138
 VIV  H172  H  HCH2  0   0.212   0.5485  -2.0440   0.0652
 VIV  H18   H  HCH1  0   0.202   1.4139  -0.0756   1.2782
 VIV  H191  H  HCH3  0   0.229   0.0675   1.7336   0.2668
 VIV  H192  H  HCH3  0   0.229   1.7660   2.0857   0.0316
 VIV  H193  H  HCH3  0   0.211   0.8120   1.4473  -1.3051
 VIV  H201  H  HCH2  0   0.203   2.6488  -0.3912  -1.4867
 VIV  H202  H  HCH2  0   0.211   2.8123  -1.5547  -0.1896
 VIV  H211  H  HCH2  0   0.205   3.8905   0.1829   1.2471
 VIV  H212  H  HCH2  0   0.216   3.7655   1.3399  -0.0581
 VIV  H221  H  HCH2  0   0.202   5.2071  -0.0968  -1.4976
 VIV  H222  H  HCH2  0   0.211   5.2767  -1.3043  -0.2334
 VIV  H23   H  HCH1  0   0.202   6.4121   0.3195   1.2688
 VIV  H241  H  HCH2  0   0.202   7.7598  -0.1344  -1.4254
 VIV  H242  H  HCH2  0   0.211   7.6130  -1.3239  -0.1503
 VIV  H251  H  HCH2  0   0.204   8.9440   0.1787   1.3745
 VIV  H252  H  HCH2  0   0.217   9.1543   1.3012   0.0490
 VIV  H261  H  HCH2  0   0.201  10.2989  -0.4861  -1.2846
 VIV  H262  H  HCH2  0   0.211  10.0659  -1.6105   0.0364
 VIV  H27   H  HCH1  0   0.207  11.4509  -0.1543   1.5130
 VIV  H281  H  HCH3  0   0.223  13.6230  -0.7965   0.4748
 VIV  H282  H  HCH3  0   0.222  12.4445  -2.1003   0.3332
 VIV  H283  H  HCH3  0   0.211  12.8096  -1.0844  -1.0612
 VIV  H291  H  HCH3  0   0.226  11.1895   2.0411   0.3649
 VIV  H292  H  HCH3  0   0.224  12.8868   1.6022   0.4820
 VIV  H293  H  HCH3  0   0.210  12.0337   1.4102  -1.0482
 VIV  HC11  H  HCH3  0   0.229   5.5820   2.4530   0.2605

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
 VIV  O1   C4    single    1.358  0.020  1.358
 VIV  O1   C9    single    1.430  0.020  1.430
 VIV  O2   C7    single    1.361  0.020  1.361
 VIV  O2   HO21  single    0.850  0.020  0.980
 VIV  C1   C23   single    1.527  0.020  1.527
 VIV  C1   HC11  single    0.970  0.020  1.090
 VIV  C1   HC12  single    0.970  0.020  1.090
 VIV  C1   HC13  single    0.970  0.020  1.090
 VIV  C2   C3    aromatic  1.400  0.020  1.400
 VIV  C2   C7    aromatic  1.390  0.020  1.390
 VIV  C2   C8    single    1.503  0.020  1.503
 VIV  C3   C4    aromatic  1.390  0.020  1.390
 VIV  C3   C10   single    1.505  0.020  1.505
 VIV  C4   C5    aromatic  1.402  0.020  1.402
 VIV  C5   C6    aromatic  1.396  0.020  1.396
 VIV  C5   C12   single    1.505  0.020  1.505
 VIV  C6   C7    aromatic  1.403  0.020  1.403
 VIV  C6   C13   single    1.506  0.020  1.506
 VIV  C8   HC81  single    0.970  0.020  1.090
 VIV  C8   HC82  single    0.970  0.020  1.090
 VIV  C8   HC83  single    0.970  0.020  1.090
 VIV  C9   C11   single    1.526  0.020  1.526
 VIV  C9   C14   single    1.526  0.020  1.526
 VIV  C9   C15   single    1.529  0.020  1.529
 VIV  C10  C11   single    1.522  0.020  1.522
 VIV  C10  H101  single    0.970  0.020  1.090
 VIV  C10  H102  single    0.970  0.020  1.090
 VIV  C11  H111  single    0.970  0.020  1.090
 VIV  C11  H112  single    0.970  0.020  1.090
 VIV  C12  H121  single    0.970  0.020  1.090
 VIV  C12  H122  single    0.970  0.020  1.090
 VIV  C12  H123  single    0.970  0.020  1.090
 VIV  C13  H131  single    0.970  0.020  1.090
 VIV  C13  H132  single    0.970  0.020  1.090
 VIV  C13  H133  single    0.970  0.020  1.090
 VIV  C14  H141  single    0.970  0.020  1.090
 VIV  C14  H142  single    0.970  0.020  1.090
 VIV  C14  H143  single    0.970  0.020  1.090
 VIV  C15  C16   single    1.525  0.020  1.525
 VIV  C15  H151  single    0.970  0.020  1.090
 VIV  C15  H152  single    0.970  0.020  1.090
 VIV  C16  C17   single    1.525  0.020  1.525
 VIV  C16  H161  single    0.970  0.020  1.090
 VIV  C16  H162  single    0.970  0.020  1.090
 VIV  C17  C18   single    1.531  0.020  1.531
 VIV  C17  H171  single    0.970  0.020  1.090
 VIV  C17  H172  single    0.970  0.020  1.090
 VIV  C18  C19   single    1.526  0.020  1.526
 VIV  C18  C20   single    1.532  0.020  1.532
 VIV  C18  H18   single    0.970  0.020  1.090
 VIV  C19  H191  single    0.970  0.020  1.090
 VIV  C19  H192  single    0.970  0.020  1.090
 VIV  C19  H193  single    0.970  0.020  1.090
 VIV  C20  C21   single    1.525  0.020  1.525
 VIV  C20  H201  single    0.970  0.020  1.090
 VIV  C20  H202  single    0.970  0.020  1.090
 VIV  C21  C22   single    1.524  0.020  1.524
 VIV  C21  H211  single    0.970  0.020  1.090
 VIV  C21  H212  single    0.970  0.020  1.090
 VIV  C22  C23   single    1.532  0.020  1.532
 VIV  C22  H221  single    0.970  0.020  1.090
 VIV  C22  H222  single    0.970  0.020  1.090
 VIV  C23  C24   single    1.531  0.020  1.531
 VIV  C23  H23   single    0.970  0.020  1.090
 VIV  C24  C25   single    1.525  0.020  1.525
 VIV  C24  H241  single    0.970  0.020  1.090
 VIV  C24  H242  single    0.970  0.020  1.090
 VIV  C25  C26   single    1.524  0.020  1.524
 VIV  C25  H251  single    0.970  0.020  1.090
 VIV  C25  H252  single    0.970  0.020  1.090
 VIV  C26  C27   single    1.531  0.020  1.531
 VIV  C26  H261  single    0.970  0.020  1.090
 VIV  C26  H262  single    0.970  0.020  1.090
 VIV  C27  C28   single    1.526  0.020  1.526
 VIV  C27  C29   single    1.526  0.020  1.526
 VIV  C27  H27   single    0.970  0.020  1.090
 VIV  C28  H281  single    0.970  0.020  1.090
 VIV  C28  H282  single    0.970  0.020  1.090
 VIV  C28  H283  single    0.970  0.020  1.090
 VIV  C29  H291  single    0.970  0.020  1.090
 VIV  C29  H292  single    0.970  0.020  1.090
 VIV  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
 VIV  C9    O1   C4    118.83  3.000
 VIV  HO21  O2   C7    110.95  3.000
 VIV  HC13  C1   HC12  107.65  3.000
 VIV  HC13  C1   HC11  107.60  3.000
 VIV  HC12  C1   HC11  106.80  3.000
 VIV  HC13  C1   C23   110.64  3.000
 VIV  HC12  C1   C23   111.95  3.000
 VIV  HC11  C1   C23   111.98  3.000
 VIV  C8    C2   C7    121.41  3.000
 VIV  C8    C2   C3    119.68  3.000
 VIV  C7    C2   C3    118.91  3.000
 VIV  C10   C3   C4    120.14  3.000
 VIV  C10   C3   C2    120.39  3.000
 VIV  C4    C3   C2    119.47  3.000
 VIV  C5    C4   C3    121.80  3.000
 VIV  C5    C4   O1    115.72  3.000
 VIV  C3    C4   O1    122.47  3.000
 VIV  C12   C5   C6    123.25  3.000
 VIV  C12   C5   C4    117.95  3.000
 VIV  C6    C5   C4    118.79  3.000
 VIV  C13   C6   C7    117.70  3.000
 VIV  C13   C6   C5    123.11  3.000
 VIV  C7    C6   C5    119.18  3.000
 VIV  C6    C7   C2    121.83  3.000
 VIV  C6    C7   O2    121.01  3.000
 VIV  C2    C7   O2    117.16  3.000
 VIV  HC83  C8   HC82  107.33  3.000
 VIV  HC83  C8   HC81  106.55  3.000
 VIV  HC82  C8   HC81  107.50  3.000
 VIV  HC83  C8   C2    111.41  3.000
 VIV  HC82  C8   C2    112.55  3.000
 VIV  HC81  C8   C2    111.20  3.000
 VIV  C15   C9   C14   111.46  3.000
 VIV  C15   C9   C11   110.05  3.000
 VIV  C14   C9   C11   111.56  3.000
 VIV  C15   C9   O1    105.50  3.000
 VIV  C14   C9   O1    109.66  3.000
 VIV  C11   C9   O1    108.39  3.000
 VIV  H102  C10  H101  105.26  3.000
 VIV  H102  C10  C11   110.51  3.000
 VIV  H101  C10  C11   109.22  3.000
 VIV  H102  C10  C3    109.80  3.000
 VIV  H101  C10  C3    109.98  3.000
 VIV  C11   C10  C3    111.86  3.000
 VIV  H112  C11  H111  106.72  3.000
 VIV  H112  C11  C10   110.42  3.000
 VIV  H111  C11  C10   109.79  3.000
 VIV  H112  C11  C9    109.88  3.000
 VIV  H111  C11  C9    108.44  3.000
 VIV  C10   C11  C9    111.44  3.000
 VIV  H123  C12  H122  106.97  3.000
 VIV  H123  C12  H121  107.33  3.000
 VIV  H122  C12  H121  106.72  3.000
 VIV  H123  C12  C5    112.64  3.000
 VIV  H122  C12  C5    111.48  3.000
 VIV  H121  C12  C5    111.38  3.000
 VIV  H133  C13  H132  106.70  3.000
 VIV  H133  C13  H131  107.35  3.000
 VIV  H132  C13  H131  105.90  3.000
 VIV  H133  C13  C6    111.86  3.000
 VIV  H132  C13  C6    112.93  3.000
 VIV  H131  C13  C6    111.70  3.000
 VIV  H143  C14  H142  107.49  3.000
 VIV  H143  C14  H141  107.93  3.000
 VIV  H142  C14  H141  107.34  3.000
 VIV  H143  C14  C9    110.10  3.000
 VIV  H142  C14  C9    112.41  3.000
 VIV  H141  C14  C9    111.37  3.000
 VIV  H152  C15  H151  105.96  3.000
 VIV  H152  C15  C16   109.48  3.000
 VIV  H151  C15  C16   109.19  3.000
 VIV  H152  C15  C9    107.85  3.000
 VIV  H151  C15  C9    108.21  3.000
 VIV  C16   C15  C9    115.71  3.000
 VIV  H162  C16  H161  106.45  3.000
 VIV  H162  C16  C17   110.03  3.000
 VIV  H161  C16  C17   108.82  3.000
 VIV  H162  C16  C15   109.26  3.000
 VIV  H161  C16  C15   110.11  3.000
 VIV  C17   C16  C15   112.01  3.000
 VIV  H172  C17  H171  106.04  3.000
 VIV  H172  C17  C18   108.53  3.000
 VIV  H171  C17  C18   109.08  3.000
 VIV  H172  C17  C16   108.91  3.000
 VIV  H171  C17  C16   109.31  3.000
 VIV  C18   C17  C16   114.63  3.000
 VIV  H18   C18  C20   107.35  3.000
 VIV  H18   C18  C19   108.11  3.000
 VIV  C20   C18  C19   111.79  3.000
 VIV  H18   C18  C17   107.62  3.000
 VIV  C20   C18  C17   110.17  3.000
 VIV  C19   C18  C17   111.60  3.000
 VIV  H193  C19  H192  107.58  3.000
 VIV  H193  C19  H191  107.64  3.000
 VIV  H192  C19  H191  106.80  3.000
 VIV  H193  C19  C18   110.80  3.000
 VIV  H192  C19  C18   111.90  3.000
 VIV  H191  C19  C18   111.88  3.000
 VIV  H202  C20  H201  105.89  3.000
 VIV  H202  C20  C21   108.68  3.000
 VIV  H201  C20  C21   109.51  3.000
 VIV  H202  C20  C18   108.67  3.000
 VIV  H201  C20  C18   109.24  3.000
 VIV  C21   C20  C18   114.49  3.000
 VIV  H212  C21  H211  106.03  3.000
 VIV  H212  C21  C22   109.65  3.000
 VIV  H211  C21  C22   109.27  3.000
 VIV  H212  C21  C20   109.64  3.000
 VIV  H211  C21  C20   109.08  3.000
 VIV  C22   C21  C20   112.93  3.000
 VIV  H222  C22  H221  105.84  3.000
 VIV  H222  C22  C23   108.56  3.000
 VIV  H221  C22  C23   109.02  3.000
 VIV  H222  C22  C21   108.78  3.000
 VIV  H221  C22  C21   109.37  3.000
 VIV  C23   C22  C21   114.88  3.000
 VIV  H23   C23  C24   107.75  3.000
 VIV  H23   C23  C22   107.60  3.000
 VIV  C24   C23  C22   109.87  3.000
 VIV  H23   C23  C1    108.14  3.000
 VIV  C24   C23  C1    111.64  3.000
 VIV  C22   C23  C1    111.66  3.000
 VIV  H242  C24  H241  105.87  3.000
 VIV  H242  C24  C25   108.82  3.000
 VIV  H241  C24  C25   109.24  3.000
 VIV  H242  C24  C23   108.58  3.000
 VIV  H241  C24  C23   108.94  3.000
 VIV  C25   C24  C23   115.00  3.000
 VIV  H252  C25  H251  106.13  3.000
 VIV  H252  C25  C26   109.59  3.000
 VIV  H251  C25  C26   109.25  3.000
 VIV  H252  C25  C24   109.62  3.000
 VIV  H251  C25  C24   109.30  3.000
 VIV  C26   C25  C24   112.74  3.000
 VIV  H262  C26  H261  105.91  3.000
 VIV  H262  C26  C27   108.63  3.000
 VIV  H261  C26  C27   108.92  3.000
 VIV  H262  C26  C25   108.85  3.000
 VIV  H261  C26  C25   109.42  3.000
 VIV  C27   C26  C25   114.75  3.000
 VIV  H27   C27  C29   108.08  3.000
 VIV  H27   C27  C28   107.91  3.000
 VIV  C29   C27  C28   110.26  3.000
 VIV  H27   C27  C26   107.66  3.000
 VIV  C29   C27  C26   112.34  3.000
 VIV  C28   C27  C26   110.43  3.000
 VIV  H283  C28  H282  107.64  3.000
 VIV  H283  C28  H281  107.50  3.000
 VIV  H282  C28  H281  107.72  3.000
 VIV  H283  C28  C27   110.85  3.000
 VIV  H282  C28  C27   111.54  3.000
 VIV  H281  C28  C27   111.40  3.000
 VIV  H293  C29  H292  107.55  3.000
 VIV  H293  C29  H291  107.66  3.000
 VIV  H292  C29  H291  107.28  3.000
 VIV  H293  C29  C27   110.82  3.000
 VIV  H292  C29  C27   111.00  3.000
 VIV  H291  C29  C27   112.31  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
 VIV  CONST_01  C5    C4   C3   C2      0.00   0.0  0
 VIV  CONST_02  C5    C6   C7   C2      0.00   0.0  0
 VIV  CONST_03  C6    C7   C2   C3      0.00   0.0  0
 VIV  CONST_04  C6    C5   C4   C3      0.00   0.0  0
 VIV  CONST_05  C7    C2   C3   C4      0.00   0.0  0
 VIV  CONST_06  C7    C6   C5   C4      0.00   0.0  0
 VIV  CONST_07  C12   C5   C4   O1      0.00   0.0  0
 VIV  CONST_08  C3    C2   C7   O2    180.00   0.0  0
 VIV  CONST_09  C5    C6   C7   O2    180.00   0.0  0
 VIV  CONST_10  C13   C6   C7   C2    180.00   0.0  0
 VIV  CONST_11  C12   C5   C4   C3    180.00   0.0  0
 VIV  CONST_12  C8    C2   C3   C4    180.00   0.0  0
 VIV  CONST_13  C13   C6   C5   C4    180.00   0.0  0
 VIV  CONST_14  C8    C2   C7   C6    180.00   0.0  0
 VIV  CONST_15  C12   C5   C6   C7    180.00   0.0  0
 VIV  CONST_16  C10   C3   C2   C8      0.00   0.0  0
 VIV  Var_01    C11   C10  C3   C2    168.02  30.0  1
 VIV  Var_02    C9    C11  C10  C3     41.62  30.0  1
 VIV  Var_03    HC81  C8   C2   C3     50.52  30.0  2
 VIV  Var_04    H121  C12  C5   C4    -77.13  30.0  2
 VIV  Var_05    H131  C13  C6   C5   -121.34  30.0  2
 VIV  Var_06    C17   C16  C15  C9   -173.61  30.0  3
 VIV  Var_07    C18   C17  C16  C15  -174.50  30.0  3
 VIV  Var_08    C22   C21  C20  C18   178.03  30.0  3
 VIV  Var_09    C23   C22  C21  C20  -176.37  30.0  3
 VIV  Var_10    C26   C25  C24  C23   175.97  30.0  3
 VIV  Var_11    C27   C26  C25  C24  -178.84  30.0  3
 VIV  Var_12    C28   C27  C26  C25   172.75  30.0  3
 VIV  Var_13    H281  C28  C27  C26  -178.44  30.0  3
 VIV  Var_14    H291  C29  C27  C26    60.10  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
 VIV  chir_01  C9   C11  O1   C15  positiv
 VIV  chir_02  C18  C17  C19  C20  positiv
 VIV  chir_03  C23  C1   C22  C24  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
 VIV  plan-1  O1   0.020
 VIV  plan-1  O2   0.020
 VIV  plan-1  C2   0.020
 VIV  plan-1  C3   0.020
 VIV  plan-1  C4   0.020
 VIV  plan-1  C5   0.020
 VIV  plan-1  C6   0.020
 VIV  plan-1  C7   0.020
 VIV  plan-1  C8   0.020
 VIV  plan-1  C10  0.020
 VIV  plan-1  C12  0.020
 VIV  plan-1  C13  0.020

