# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 02:24:30 2020
#   Inital geometry file: a 185 line input string
#   Ligand name: 2-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@](C)(O)CCC1=C(C)C(=O)C(=C(C)C1=O)C
#
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
 VTQ  VTQ  2-[(3R,7R,11R)-3-hydroxy-3,7,11,15-tetramethylhexadecyl]-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione  ligand  82  32  .  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_VTQ
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
 VTQ  O3    O  OH1   0  -0.677   1.0477   2.2948   -2.9671
 VTQ  C9    C  CT    0   0.216  -0.1111   1.4911   -2.7880
 VTQ  C14   C  CH3   0  -0.684  -1.2825   2.4575   -2.6655
 VTQ  C11   C  CH2   0  -0.438  -0.2944   0.5537   -3.9918
 VTQ  C10   C  CH2   0  -0.531  -0.3633   1.2557   -5.3518
 VTQ  C3    C  CR6   0  -0.009  -0.4657   0.2530   -6.4615
 VTQ  C2    C  CR6   0  -0.084  -1.6292  -0.2300   -6.9299
 VTQ  C8    C  CH3   0  -0.722  -2.9811   0.1683   -6.4325
 VTQ  C4    C  CR6   0   0.379   0.8194  -0.2626   -7.0057
 VTQ  O1    O  O     0  -0.376   1.8729   0.1434   -6.5556
 VTQ  C5    C  CR6   0  -0.035   0.8140  -1.2771   -8.0892
 VTQ  C12   C  CH3   0  -0.739   2.1262  -1.7649   -8.6130
 VTQ  C6    C  CR6   0  -0.040  -0.3503  -1.7380   -8.5748
 VTQ  C13   C  CH3   0  -0.739  -0.3949  -2.7617   -9.6634
 VTQ  C7    C  CR6   0   0.385  -1.6322  -1.2376   -8.0228
 VTQ  O2    O  O     0  -0.375  -2.6910  -1.6480   -8.4563
 VTQ  C15   C  CH2   0  -0.425   0.0278   0.6253   -1.5251
 VTQ  C16   C  CH2   0  -0.432   0.2322   1.3914   -0.2238
 VTQ  C17   C  CH2   0  -0.399   0.5274   0.4639    0.9501
 VTQ  C18   C  CH1   0  -0.223   0.6876   1.1745    2.2969
 VTQ  C19   C  CH3   0  -0.670   1.9329   2.0579    2.3235
 VTQ  C20   C  CH2   0  -0.398   0.6977   0.1552    3.4387
 VTQ  C21   C  CH2   0  -0.429   0.7056   0.7639    4.8369
 VTQ  C22   C  CH2   0  -0.399   0.5898  -0.2871    5.9350
 VTQ  C23   C  CH1   0  -0.223   0.5364   0.2766    7.3581
 VTQ  C1    C  CH3   0  -0.669   1.8794   0.8673    7.7777
 VTQ  C24   C  CH2   0  -0.397   0.0628  -0.8033    8.3335
 VTQ  C25   C  CH2   0  -0.429  -0.1796  -0.3275    9.7624
 VTQ  C26   C  CH2   0  -0.394  -0.8305  -1.4026   10.6261
 VTQ  C27   C  CH1   0  -0.229  -1.1746  -0.9669   12.0515
 VTQ  C28   C  CH3   0  -0.653  -1.9495  -2.0675   12.7700
 VTQ  C29   C  CH3   0  -0.657   0.0662  -0.5813   12.8515
 VTQ  H3    H  HOH1  0   0.440   1.8073   1.7097   -3.0617
 VTQ  H141  H  HCH3  0   0.225  -2.2155   1.9087   -2.5330
 VTQ  H142  H  HCH3  0   0.242  -1.1630   3.1246   -1.8118
 VTQ  H143  H  HCH3  0   0.237  -1.3843   3.0816   -3.5542
 VTQ  H111  H  HCH2  0   0.238   0.5355  -0.1621   -4.0024
 VTQ  H112  H  HCH2  0   0.235  -1.1991  -0.0439   -3.8462
 VTQ  H101  H  HCH2  0   0.255  -1.2186   1.9294   -5.3897
 VTQ  H102  H  HCH2  0   0.259   0.5227   1.8748   -5.4878
 VTQ  H8C1  H  HCH3  0   0.259  -3.5313  -0.7026   -6.0742
 VTQ  H8C2  H  HCH3  0   0.249  -2.9316   0.8825   -5.6170
 VTQ  H8C3  H  HCH3  0   0.259  -3.5760   0.6118   -7.2320
 VTQ  H121  H  HCH3  0   0.265   2.9697  -1.2810   -8.1299
 VTQ  H122  H  HCH3  0   0.257   2.2232  -2.8423   -8.4643
 VTQ  H123  H  HCH3  0   0.256   2.2037  -1.5881   -9.6875
 VTQ  H131  H  HCH3  0   0.266  -1.4111  -3.0180   -9.9475
 VTQ  H132  H  HCH3  0   0.256   0.1259  -2.4043  -10.5539
 VTQ  H133  H  HCH3  0   0.257   0.1106  -3.6781   -9.3517
 VTQ  H151  H  HCH2  0   0.217   0.8720  -0.0613   -1.6718
 VTQ  H152  H  HCH2  0   0.219  -0.8571  -0.0139   -1.4363
 VTQ  H161  H  HCH2  0   0.213  -0.6632   1.9752    0.0104
 VTQ  H162  H  HCH2  0   0.218   1.0433   2.1122   -0.3528
 VTQ  H171  H  HCH2  0   0.203   1.4331  -0.1178    0.7398
 VTQ  H172  H  HCH2  0   0.212  -0.2857  -0.2665    1.0327
 VTQ  H18   H  HCH1  0   0.202  -0.1895   1.8210    2.4375
 VTQ  H191  H  HCH3  0   0.210   2.8398   1.4505    2.2581
 VTQ  H192  H  HCH3  0   0.230   1.9480   2.7646    1.4938
 VTQ  H193  H  HCH3  0   0.229   1.9946   2.6420    3.2422
 VTQ  H201  H  HCH2  0   0.203   1.5665  -0.5046    3.3233
 VTQ  H202  H  HCH2  0   0.211  -0.1832  -0.4899    3.3421
 VTQ  H211  H  HCH2  0   0.205  -0.1293   1.4687    4.9288
 VTQ  H212  H  HCH2  0   0.216   1.6153   1.3537    4.9762
 VTQ  H221  H  HCH2  0   0.203   1.4252  -0.9937    5.8576
 VTQ  H222  H  HCH2  0   0.210  -0.3172  -0.8760    5.7563
 VTQ  H23   H  HCH1  0   0.202  -0.2107   1.0822    7.3694
 VTQ  H1C1  H  HCH3  0   0.211   2.6475   0.0899    7.8139
 VTQ  H1C2  H  HCH3  0   0.228   2.2230   1.6365    7.0847
 VTQ  H1C3  H  HCH3  0   0.229   1.8315   1.3289    8.7647
 VTQ  H241  H  HCH2  0   0.203   0.7884  -1.6262    8.3423
 VTQ  H242  H  HCH2  0   0.210  -0.8704  -1.2300    7.9482
 VTQ  H251  H  HCH2  0   0.204  -0.8253   0.5585    9.7438
 VTQ  H252  H  HCH2  0   0.218   0.7624  -0.0096   10.2161
 VTQ  H261  H  HCH2  0   0.201  -0.1739  -2.2805   10.6724
 VTQ  H262  H  HCH2  0   0.211  -1.7483  -1.7391   10.1307
 VTQ  H27   H  HCH1  0   0.207  -1.8252  -0.0859   11.9859
 VTQ  H281  H  HCH3  0   0.223  -2.2451  -1.7571   13.7738
 VTQ  H282  H  HCH3  0   0.222  -2.8569  -2.3367   12.2259
 VTQ  H283  H  HCH3  0   0.211  -1.3440  -2.9722   12.8683
 VTQ  H291  H  HCH3  0   0.210   0.7764  -1.4115   12.8902
 VTQ  H292  H  HCH3  0   0.226   0.5853   0.2762   12.4219
 VTQ  H293  H  HCH3  0   0.224  -0.1935  -0.3211   13.8793

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
 VTQ  O3   C9    single  1.422  0.020  1.422
 VTQ  O3   H3    single  0.850  0.020  0.980
 VTQ  C9   C14   single  1.524  0.020  1.524
 VTQ  C9   C11   single  1.537  0.020  1.537
 VTQ  C9   C15   single  1.537  0.020  1.537
 VTQ  C14  H141  single  0.970  0.020  1.090
 VTQ  C14  H142  single  0.970  0.020  1.090
 VTQ  C14  H143  single  0.970  0.020  1.090
 VTQ  C11  C10   single  1.532  0.020  1.532
 VTQ  C11  H111  single  0.970  0.020  1.090
 VTQ  C11  H112  single  0.970  0.020  1.090
 VTQ  C10  C3    single  1.499  0.020  1.499
 VTQ  C10  H101  single  0.970  0.020  1.090
 VTQ  C10  H102  single  0.970  0.020  1.090
 VTQ  C3   C2    double  1.344  0.020  1.344
 VTQ  C3   C4    single  1.488  0.020  1.488
 VTQ  C2   C8    single  1.495  0.020  1.495
 VTQ  C2   C7    single  1.487  0.020  1.487
 VTQ  C8   H8C1  single  0.970  0.020  1.090
 VTQ  C8   H8C2  single  0.970  0.020  1.090
 VTQ  C8   H8C3  single  0.970  0.020  1.090
 VTQ  C4   O1    double  1.215  0.020  1.215
 VTQ  C4   C5    single  1.484  0.020  1.484
 VTQ  C5   C12   single  1.495  0.020  1.495
 VTQ  C5   C6    double  1.343  0.020  1.343
 VTQ  C12  H121  single  0.970  0.020  1.090
 VTQ  C12  H122  single  0.970  0.020  1.090
 VTQ  C12  H123  single  0.970  0.020  1.090
 VTQ  C6   C13   single  1.495  0.020  1.495
 VTQ  C6   C7    single  1.483  0.020  1.483
 VTQ  C13  H131  single  0.970  0.020  1.090
 VTQ  C13  H132  single  0.970  0.020  1.090
 VTQ  C13  H133  single  0.970  0.020  1.090
 VTQ  C7   O2    double  1.216  0.020  1.216
 VTQ  C15  C16   single  1.524  0.020  1.524
 VTQ  C15  H151  single  0.970  0.020  1.090
 VTQ  C15  H152  single  0.970  0.020  1.090
 VTQ  C16  C17   single  1.525  0.020  1.525
 VTQ  C16  H161  single  0.970  0.020  1.090
 VTQ  C16  H162  single  0.970  0.020  1.090
 VTQ  C17  C18   single  1.531  0.020  1.531
 VTQ  C17  H171  single  0.970  0.020  1.090
 VTQ  C17  H172  single  0.970  0.020  1.090
 VTQ  C18  C19   single  1.527  0.020  1.527
 VTQ  C18  C20   single  1.531  0.020  1.531
 VTQ  C18  H18   single  0.970  0.020  1.090
 VTQ  C19  H191  single  0.970  0.020  1.090
 VTQ  C19  H192  single  0.970  0.020  1.090
 VTQ  C19  H193  single  0.970  0.020  1.090
 VTQ  C20  C21   single  1.525  0.020  1.525
 VTQ  C20  H201  single  0.970  0.020  1.090
 VTQ  C20  H202  single  0.970  0.020  1.090
 VTQ  C21  C22   single  1.524  0.020  1.524
 VTQ  C21  H211  single  0.970  0.020  1.090
 VTQ  C21  H212  single  0.970  0.020  1.090
 VTQ  C22  C23   single  1.532  0.020  1.532
 VTQ  C22  H221  single  0.970  0.020  1.090
 VTQ  C22  H222  single  0.970  0.020  1.090
 VTQ  C23  C1    single  1.526  0.020  1.526
 VTQ  C23  C24   single  1.530  0.020  1.530
 VTQ  C23  H23   single  0.970  0.020  1.090
 VTQ  C1   H1C1  single  0.970  0.020  1.090
 VTQ  C1   H1C2  single  0.970  0.020  1.090
 VTQ  C1   H1C3  single  0.970  0.020  1.090
 VTQ  C24  C25   single  1.525  0.020  1.525
 VTQ  C24  H241  single  0.970  0.020  1.090
 VTQ  C24  H242  single  0.970  0.020  1.090
 VTQ  C25  C26   single  1.525  0.020  1.525
 VTQ  C25  H251  single  0.970  0.020  1.090
 VTQ  C25  H252  single  0.970  0.020  1.090
 VTQ  C26  C27   single  1.530  0.020  1.530
 VTQ  C26  H261  single  0.970  0.020  1.090
 VTQ  C26  H262  single  0.970  0.020  1.090
 VTQ  C27  C28   single  1.526  0.020  1.526
 VTQ  C27  C29   single  1.526  0.020  1.526
 VTQ  C27  H27   single  0.970  0.020  1.090
 VTQ  C28  H281  single  0.970  0.020  1.090
 VTQ  C28  H282  single  0.970  0.020  1.090
 VTQ  C28  H283  single  0.970  0.020  1.090
 VTQ  C29  H291  single  0.970  0.020  1.090
 VTQ  C29  H292  single  0.970  0.020  1.090
 VTQ  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
 VTQ  H3    O3   C9    108.17  3.000
 VTQ  C15   C9   C11   108.10  3.000
 VTQ  C15   C9   C14   111.14  3.000
 VTQ  C11   C9   C14   110.99  3.000
 VTQ  C15   C9   O3    110.38  3.000
 VTQ  C11   C9   O3    110.08  3.000
 VTQ  C14   C9   O3    106.16  3.000
 VTQ  H143  C14  H142  107.35  3.000
 VTQ  H143  C14  H141  107.89  3.000
 VTQ  H142  C14  H141  107.85  3.000
 VTQ  H143  C14  C9    111.67  3.000
 VTQ  H142  C14  C9    111.52  3.000
 VTQ  H141  C14  C9    110.39  3.000
 VTQ  H112  C11  H111  105.70  3.000
 VTQ  H112  C11  C10   109.34  3.000
 VTQ  H111  C11  C10   108.95  3.000
 VTQ  H112  C11  C9    109.13  3.000
 VTQ  H111  C11  C9    108.40  3.000
 VTQ  C10   C11  C9    114.91  3.000
 VTQ  H102  C10  H101  106.42  3.000
 VTQ  H102  C10  C3    110.08  3.000
 VTQ  H101  C10  C3    109.52  3.000
 VTQ  H102  C10  C11   109.55  3.000
 VTQ  H101  C10  C11   110.46  3.000
 VTQ  C3    C10  C11   110.72  3.000
 VTQ  C4    C3   C2    119.72  3.000
 VTQ  C4    C3   C10   116.33  3.000
 VTQ  C2    C3   C10   123.88  3.000
 VTQ  C7    C2   C8    115.06  3.000
 VTQ  C7    C2   C3    120.10  3.000
 VTQ  C8    C2   C3    124.84  3.000
 VTQ  H8C3  C8   H8C2  107.95  3.000
 VTQ  H8C3  C8   H8C1  106.87  3.000
 VTQ  H8C2  C8   H8C1  107.56  3.000
 VTQ  H8C3  C8   C2    110.96  3.000
 VTQ  H8C2  C8   C2    112.60  3.000
 VTQ  H8C1  C8   C2    110.66  3.000
 VTQ  C5    C4   O1    120.12  3.000
 VTQ  C5    C4   C3    120.05  3.000
 VTQ  O1    C4   C3    119.83  3.000
 VTQ  C6    C5   C12   121.49  3.000
 VTQ  C6    C5   C4    120.10  3.000
 VTQ  C12   C5   C4    118.40  3.000
 VTQ  H123  C12  H122  106.70  3.000
 VTQ  H123  C12  H121  108.09  3.000
 VTQ  H122  C12  H121  108.07  3.000
 VTQ  H123  C12  C5    110.76  3.000
 VTQ  H122  C12  C5    110.63  3.000
 VTQ  H121  C12  C5    112.37  3.000
 VTQ  C7    C6   C13   118.45  3.000
 VTQ  C7    C6   C5    119.94  3.000
 VTQ  C13   C6   C5    121.61  3.000
 VTQ  H133  C13  H132  106.67  3.000
 VTQ  H133  C13  H131  108.05  3.000
 VTQ  H132  C13  H131  108.08  3.000
 VTQ  H133  C13  C6    110.67  3.000
 VTQ  H132  C13  C6    110.82  3.000
 VTQ  H131  C13  C6    112.33  3.000
 VTQ  O2    C7   C6    120.42  3.000
 VTQ  O2    C7   C2    119.53  3.000
 VTQ  C6    C7   C2    120.05  3.000
 VTQ  H152  C15  H151  105.49  3.000
 VTQ  H152  C15  C16   109.42  3.000
 VTQ  H151  C15  C16   108.98  3.000
 VTQ  H152  C15  C9    108.81  3.000
 VTQ  H151  C15  C9    108.17  3.000
 VTQ  C16   C15  C9    115.50  3.000
 VTQ  H162  C16  H161  106.30  3.000
 VTQ  H162  C16  C17   110.38  3.000
 VTQ  H161  C16  C17   108.55  3.000
 VTQ  H162  C16  C15   109.29  3.000
 VTQ  H161  C16  C15   109.95  3.000
 VTQ  C17   C16  C15   112.19  3.000
 VTQ  H172  C17  H171  105.88  3.000
 VTQ  H172  C17  C18   108.70  3.000
 VTQ  H171  C17  C18   109.18  3.000
 VTQ  H172  C17  C16   108.64  3.000
 VTQ  H171  C17  C16   109.56  3.000
 VTQ  C18   C17  C16   114.52  3.000
 VTQ  H18   C18  C20   107.56  3.000
 VTQ  H18   C18  C19   107.96  3.000
 VTQ  C20   C18  C19   111.52  3.000
 VTQ  H18   C18  C17   107.59  3.000
 VTQ  C20   C18  C17   110.35  3.000
 VTQ  C19   C18  C17   111.66  3.000
 VTQ  H193  C19  H192  107.06  3.000
 VTQ  H193  C19  H191  107.52  3.000
 VTQ  H192  C19  H191  107.65  3.000
 VTQ  H193  C19  C18   111.76  3.000
 VTQ  H192  C19  C18   111.90  3.000
 VTQ  H191  C19  C18   110.73  3.000
 VTQ  H202  C20  H201  105.85  3.000
 VTQ  H202  C20  C21   108.66  3.000
 VTQ  H201  C20  C21   109.42  3.000
 VTQ  H202  C20  C18   108.71  3.000
 VTQ  H201  C20  C18   109.11  3.000
 VTQ  C21   C20  C18   114.72  3.000
 VTQ  H212  C21  H211  106.03  3.000
 VTQ  H212  C21  C22   110.09  3.000
 VTQ  H211  C21  C22   108.97  3.000
 VTQ  H212  C21  C20   109.66  3.000
 VTQ  H211  C21  C20   109.24  3.000
 VTQ  C22   C21  C20   112.64  3.000
 VTQ  H222  C22  H221  105.82  3.000
 VTQ  H222  C22  C23   108.68  3.000
 VTQ  H221  C22  C23   109.22  3.000
 VTQ  H222  C22  C21   108.41  3.000
 VTQ  H221  C22  C21   109.60  3.000
 VTQ  C23   C22  C21   114.72  3.000
 VTQ  H23   C23  C24   107.48  3.000
 VTQ  H23   C23  C1    108.16  3.000
 VTQ  C24   C23  C1    111.73  3.000
 VTQ  H23   C23  C22   107.65  3.000
 VTQ  C24   C23  C22   110.08  3.000
 VTQ  C1    C23  C22   111.55  3.000
 VTQ  H1C3  C1   H1C2  106.88  3.000
 VTQ  H1C3  C1   H1C1  107.56  3.000
 VTQ  H1C2  C1   H1C1  107.52  3.000
 VTQ  H1C3  C1   C23   111.96  3.000
 VTQ  H1C2  C1   C23   112.06  3.000
 VTQ  H1C1  C1   C23   110.62  3.000
 VTQ  H242  C24  H241  105.90  3.000
 VTQ  H242  C24  C25   108.38  3.000
 VTQ  H241  C24  C25   109.36  3.000
 VTQ  H242  C24  C23   108.31  3.000
 VTQ  H241  C24  C23   109.25  3.000
 VTQ  C25   C24  C23   115.22  3.000
 VTQ  H252  C25  H251  106.24  3.000
 VTQ  H252  C25  C26   109.74  3.000
 VTQ  H251  C25  C26   109.14  3.000
 VTQ  H252  C25  C24   110.04  3.000
 VTQ  H251  C25  C24   109.26  3.000
 VTQ  C26   C25  C24   112.24  3.000
 VTQ  H262  C26  H261  105.93  3.000
 VTQ  H262  C26  C27   108.68  3.000
 VTQ  H261  C26  C27   108.86  3.000
 VTQ  H262  C26  C25   108.54  3.000
 VTQ  H261  C26  C25   109.42  3.000
 VTQ  C27   C26  C25   115.03  3.000
 VTQ  H27   C27  C29   108.10  3.000
 VTQ  H27   C27  C28   107.83  3.000
 VTQ  C29   C27  C28   110.39  3.000
 VTQ  H27   C27  C26   107.84  3.000
 VTQ  C29   C27  C26   112.18  3.000
 VTQ  C28   C27  C26   110.34  3.000
 VTQ  H283  C28  H282  107.53  3.000
 VTQ  H283  C28  H281  107.62  3.000
 VTQ  H282  C28  H281  107.66  3.000
 VTQ  H283  C28  C27   110.98  3.000
 VTQ  H282  C28  C27   111.43  3.000
 VTQ  H281  C28  C27   111.44  3.000
 VTQ  H293  C29  H292  107.26  3.000
 VTQ  H293  C29  H291  107.59  3.000
 VTQ  H292  C29  H291  107.57  3.000
 VTQ  H293  C29  C27   111.13  3.000
 VTQ  H292  C29  C27   112.29  3.000
 VTQ  H291  C29  C27   110.79  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
 VTQ  Var_01  C2    C3   C10  C11    89.00  30.0  3
 VTQ  Var_02  H8C1  C8   C2   C3   -122.06  30.0  3
 VTQ  Var_03  H121  C12  C5   C4     -1.25  30.0  3
 VTQ  Var_04  H131  C13  C6   C5   -179.40  30.0  3
 VTQ  Var_05  C3    C10  C11  C9    176.86  30.0  3
 VTQ  Var_06  C17   C16  C15  C9   -173.12  30.0  3
 VTQ  Var_07  C18   C17  C16  C15  -177.70  30.0  3
 VTQ  Var_08  C22   C21  C20  C18   174.87  30.0  3
 VTQ  Var_09  C23   C22  C21  C20  -177.66  30.0  3
 VTQ  Var_10  C26   C25  C24  C23   172.05  30.0  3
 VTQ  Var_11  C27   C26  C25  C24  -176.71  30.0  3
 VTQ  Var_12  C28   C27  C26  C25   174.01  30.0  3
 VTQ  Var_13  H281  C28  C27  C26  -177.33  30.0  3
 VTQ  Var_14  H291  C29  C27  C26   -57.63  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
 VTQ  chir_01  C9   C14  C11  C15  positiv
 VTQ  chir_02  C18  C17  C19  C20  positiv
 VTQ  chir_03  C23  C22  C1   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
 VTQ  plan-1  C10  0.020
 VTQ  plan-1  C3   0.020
 VTQ  plan-1  C2   0.020
 VTQ  plan-1  C8   0.020
 VTQ  plan-1  C4   0.020
 VTQ  plan-1  O1   0.020
 VTQ  plan-1  C5   0.020
 VTQ  plan-1  C12  0.020
 VTQ  plan-1  C6   0.020
 VTQ  plan-1  C13  0.020
 VTQ  plan-1  C7   0.020
 VTQ  plan-1  O2   0.020

