# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 25 16:28:23 2022
#   Inital geometry file: a 178 line input string
#   Ligand name: trans-4-[(3aR,9bR)-8-cyano-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)[C@@H]1CC[C@H](CC1)C(=O)N2CC[C@@]3([C@H]2CCc4cc(c(cc34)C#N)C(F)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c5ccc(F)cc5
#
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
 VK7  VK7  'trans-4-[(3aR,9bR)-8-cyano-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid'  ligand  71  46  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_VK7
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
 VK7  C1   C  CR6    0   0.036  -23.3121   -9.1450  -25.3387
 VK7  C2   C  CR6    0   0.038  -23.6784   -9.6544  -24.0830
 VK7  C3   C  CR16   0  -0.356  -24.2918   -8.7981  -23.1879
 VK7  C4   C  CR6    0   0.136  -24.5752   -7.4724  -23.5060
 VK7  C5   C  CR6    0   0.138  -24.2631   -6.9896  -24.7744
 VK7  C6   C  CR16   0  -0.253  -23.6055   -7.8280  -25.6658
 VK7  C7   C  CH2    0  -0.527  -25.1693   -6.5623  -22.4762
 VK7  C8   C  CH2    0  -0.447  -24.7013   -5.1383  -22.7215
 VK7  C9   C  CR15   0  -0.054  -25.1820   -4.6782  -24.0898
 VK7  C10  C  CR5    0  -0.372  -24.7126   -5.6259  -25.2257
 VK7  C12  C  CR6    0  -0.194  -27.3765   -6.6925  -25.3551
 VK7  C13  C  CR16   0  -0.210  -28.3778   -5.9269  -24.7681
 VK7  S11  S  S      0   1.228  -26.1521   -5.9033  -26.3601
 VK7  C14  C  CR16   0  -0.406  -29.3140   -6.5365  -23.9521
 VK7  C15  C  CR6    0   0.562  -29.2230   -7.9008  -23.7453
 VK7  C16  C  CR16   0  -0.404  -28.2428   -8.6800  -24.3337
 VK7  C17  C  CR16   0  -0.203  -27.3129   -8.0679  -25.1559
 VK7  F18  F  F      0  -0.297  -30.1211   -8.4867  -22.9530
 VK7  O19  O  OS     0  -0.637  -25.7346   -6.8456  -27.3935
 VK7  O20  O  OS     0  -0.639  -26.6505   -4.5898  -26.7585
 VK7  C21  C  CT     0  -0.013  -23.4477  -11.1136  -23.7570
 VK7  N22  N  NR5    0  -0.475  -24.6520   -3.3908  -24.4734
 VK7  C23  C  CH2    0  -0.445  -23.6584   -4.8233  -26.0282
 VK7  C24  C  CH2    0  -0.299  -23.4123   -3.5672  -25.1970
 VK7  C25  C  C      0   0.593  -25.2945   -2.2464  -24.1431
 VK7  O26  O  O      0  -0.492  -26.3487   -2.2822  -23.5211
 VK7  C27  C  CH1    0  -0.406  -24.6355   -0.9401  -24.5368
 VK7  C28  C  CH2    0  -0.430  -23.4599   -0.6450  -23.5949
 VK7  C29  C  CH2    0  -0.407  -22.7798    0.6731  -23.9465
 VK7  C30  C  CH1    0  -0.383  -23.7616    1.8399  -23.9545
 VK7  C31  C  CH2    0  -0.420  -24.9307    1.5306  -24.8874
 VK7  C32  C  CH2    0  -0.403  -25.6232    0.2219  -24.5249
 VK7  C33  C  C      0   0.428  -23.1031    3.2068  -24.2628
 VK7  O34  O  O      0  -0.609  -23.8697    4.1244  -24.6224
 VK7  O35  O  OC    -1  -0.601  -21.8688    3.3001  -24.1037
 VK7  C36  C  CT     0   1.008  -24.6679  -11.9431  -24.2296
 VK7  F37  F  F      0  -0.284  -24.5009  -13.2424  -24.0168
 VK7  F38  F  F      0  -0.285  -24.8409  -11.7639  -25.5360
 VK7  F39  F  F      0  -0.280  -25.7772  -11.5537  -23.6114
 VK7  F40  F  F      0  -0.285  -22.1615  -10.5116  -21.8676
 VK7  F41  F  F      0  -0.284  -22.5606  -12.6026  -22.1458
 VK7  F42  F  F      0  -0.290  -24.1278  -11.3002  -21.4701
 VK7  C43  C  CSP    0   0.012  -22.6689   -9.8992  -26.3690
 VK7  N44  N  NS     0  -0.234  -22.1637  -10.4183  -27.2639
 VK7  C45  C  CT     0   1.035  -23.0729  -11.3865  -22.2763
 VK7  F46  F  F      0  -0.339  -22.3721  -11.5781  -24.4689
 VK7  H47  H  HCR6   0   0.279  -24.5816   -9.1324  -22.2021
 VK7  H48  H  HCR6   0   0.297  -23.3195   -7.4707  -26.6447
 VK7  H50  H  HCH2   0   0.271  -26.2634   -6.6129  -22.5153
 VK7  H49  H  HCH2   0   0.281  -24.8834   -6.9010  -21.4797
 VK7  H51  H  HCH2   0   0.252  -23.6110   -5.0856  -22.6539
 VK7  H52  H  HCH2   0   0.268  -25.1092   -4.4661  -21.9665
 VK7  H53  H  HCR5   0   0.296  -26.2682   -4.6064  -24.0329
 VK7  H54  H  HCR6   0   0.302  -28.4391   -4.8604  -24.9381
 VK7  H55  H  HCR6   0   0.299  -30.1016   -5.9597  -23.4863
 VK7  H56  H  HCR6   0   0.297  -28.2080   -9.7469  -24.1593
 VK7  H57  H  HCR6   0   0.306  -26.5548   -8.6724  -25.6357
 VK7  H58  H  HCH2   0   0.279  -24.0153   -4.5460  -27.0202
 VK7  H59  H  HCH2   0   0.283  -22.7425   -5.3925  -26.1676
 VK7  H61  H  HCH2   0   0.258  -22.5775   -3.7189  -24.5072
 VK7  H60  H  HCH2   0   0.281  -23.1751   -2.7109  -25.8230
 VK7  H62  H  HCH1   0   0.249  -24.2385   -1.0292  -25.5550
 VK7  H64  H  HCH2   0   0.220  -23.8367   -0.6018  -22.5668
 VK7  H63  H  HCH2   0   0.243  -22.7270   -1.4548  -23.6237
 VK7  H1   H  HCH2   0   0.200  -22.3122    0.5810  -24.9335
 VK7  H2   H  HCH2   0   0.220  -21.9720    0.8601  -23.2383
 VK7  H3   H  HCH1   0   0.209  -24.1765    1.9230  -22.9371
 VK7  H4   H  HCH2   0   0.198  -24.5654    1.4733  -25.9202
 VK7  H5   H  HCH2   0   0.220  -25.6542    2.3452  -24.8608
 VK7  H71  H  HCH2   0   0.211  -26.0701    0.3135  -23.5311
 VK7  H70  H  HCH2   0   0.226  -26.4421    0.0264  -25.2216

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
 VK7  O19  S11  double    1.459  0.020  1.459
 VK7  N44  C43  triple    1.151  0.020  1.151
 VK7  O20  S11  double    1.460  0.020  1.460
 VK7  S11  C12  single    1.770  0.020  1.770
 VK7  S11  C10  single    1.854  0.020  1.854
 VK7  C23  C24  single    1.526  0.020  1.526
 VK7  C23  C10  single    1.549  0.020  1.549
 VK7  C43  C1   single    1.430  0.020  1.430
 VK7  C6   C1   aromatic  1.388  0.020  1.388
 VK7  C6   C5   aromatic  1.389  0.020  1.389
 VK7  C12  C17  aromatic  1.391  0.020  1.391
 VK7  C12  C13  aromatic  1.390  0.020  1.390
 VK7  C17  C16  aromatic  1.384  0.020  1.384
 VK7  F38  C36  single    1.330  0.020  1.330
 VK7  C24  N22  single    1.446  0.020  1.446
 VK7  C10  C5   single    1.505  0.020  1.505
 VK7  C10  C9   single    1.552  0.020  1.552
 VK7  C1   C2   aromatic  1.404  0.020  1.404
 VK7  C5   C4   aromatic  1.393  0.020  1.393
 VK7  C31  C32  single    1.524  0.020  1.524
 VK7  C31  C30  single    1.527  0.020  1.527
 VK7  N22  C25  single    1.353  0.020  1.353
 VK7  N22  C9   single    1.444  0.020  1.444
 VK7  C13  C14  aromatic  1.383  0.020  1.383
 VK7  C27  C32  single    1.525  0.020  1.525
 VK7  C27  C25  single    1.515  0.020  1.515
 VK7  C27  C28  single    1.535  0.020  1.535
 VK7  C16  C15  aromatic  1.384  0.020  1.384
 VK7  C25  O26  double    1.225  0.020  1.225
 VK7  F46  C21  single    1.371  0.020  1.371
 VK7  O34  C33  deloc     1.249  0.020  1.249
 VK7  C9   C8   single    1.522  0.020  1.522
 VK7  C36  F37  single    1.327  0.020  1.327
 VK7  C36  C21  single    1.549  0.020  1.549
 VK7  C36  F39  single    1.328  0.020  1.328
 VK7  O35  C33  deloc     1.248  0.020  1.248
 VK7  C33  C30  single    1.548  0.020  1.548
 VK7  C2   C21  single    1.513  0.020  1.513
 VK7  C2   C3   aromatic  1.382  0.020  1.382
 VK7  C29  C30  single    1.525  0.020  1.525
 VK7  C29  C28  single    1.524  0.020  1.524
 VK7  C21  C45  single    1.552  0.020  1.552
 VK7  C14  C15  aromatic  1.383  0.020  1.383
 VK7  C15  F18  single    1.333  0.020  1.333
 VK7  C4   C3   aromatic  1.393  0.020  1.393
 VK7  C4   C7   single    1.497  0.020  1.497
 VK7  C8   C7   single    1.519  0.020  1.519
 VK7  C45  F41  single    1.326  0.020  1.326
 VK7  C45  F40  single    1.328  0.020  1.328
 VK7  C45  F42  single    1.330  0.020  1.330
 VK7  C3   H47  single    0.930  0.020  1.080
 VK7  C6   H48  single    0.930  0.020  1.080
 VK7  C7   H50  single    0.970  0.020  1.090
 VK7  C7   H49  single    0.970  0.020  1.090
 VK7  C8   H51  single    0.970  0.020  1.090
 VK7  C8   H52  single    0.970  0.020  1.090
 VK7  C9   H53  single    0.970  0.020  1.090
 VK7  C13  H54  single    0.930  0.020  1.080
 VK7  C14  H55  single    0.930  0.020  1.080
 VK7  C16  H56  single    0.930  0.020  1.080
 VK7  C17  H57  single    0.930  0.020  1.080
 VK7  C23  H58  single    0.970  0.020  1.090
 VK7  C23  H59  single    0.970  0.020  1.090
 VK7  C24  H61  single    0.970  0.020  1.090
 VK7  C24  H60  single    0.970  0.020  1.090
 VK7  C27  H62  single    0.970  0.020  1.090
 VK7  C28  H64  single    0.970  0.020  1.090
 VK7  C28  H63  single    0.970  0.020  1.090
 VK7  C29  H1   single    0.970  0.020  1.090
 VK7  C29  H2   single    0.970  0.020  1.090
 VK7  C30  H3   single    0.970  0.020  1.090
 VK7  C31  H4   single    0.970  0.020  1.090
 VK7  C31  H5   single    0.970  0.020  1.090
 VK7  C32  H71  single    0.970  0.020  1.090
 VK7  C32  H70  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
 VK7  C43  C1   C6   115.19  3.000
 VK7  C6   C1   C2   119.99  3.000
 VK7  C43  C1   C2   124.80  3.000
 VK7  C21  C2   C3   121.71  3.000
 VK7  C3   C2   C1   118.05  3.000
 VK7  C21  C2   C1   120.19  3.000
 VK7  H47  C3   C4   116.64  3.000
 VK7  H47  C3   C2   121.21  3.000
 VK7  C4   C3   C2   122.15  3.000
 VK7  C7   C4   C5   120.31  3.000
 VK7  C7   C4   C3   120.15  3.000
 VK7  C5   C4   C3   119.50  3.000
 VK7  C10  C5   C6   119.72  3.000
 VK7  C10  C5   C4   121.35  3.000
 VK7  C6   C5   C4   118.77  3.000
 VK7  H48  C6   C5   120.47  3.000
 VK7  H48  C6   C1   118.11  3.000
 VK7  C5   C6   C1   121.42  3.000
 VK7  H49  C7   H50  106.26  3.000
 VK7  H49  C7   C8   110.98  3.000
 VK7  H50  C7   C8   110.19  3.000
 VK7  H49  C7   C4   109.61  3.000
 VK7  H50  C7   C4   110.09  3.000
 VK7  C8   C7   C4   109.66  3.000
 VK7  H52  C8   H51  107.49  3.000
 VK7  H52  C8   C9   108.56  3.000
 VK7  H51  C8   C9   110.85  3.000
 VK7  H52  C8   C7   110.55  3.000
 VK7  H51  C8   C7   110.02  3.000
 VK7  C9   C8   C7   109.35  3.000
 VK7  H53  C9   N22  108.71  3.000
 VK7  H53  C9   C10  112.33  3.000
 VK7  N22  C9   C10  103.82  3.000
 VK7  H53  C9   C8   106.73  3.000
 VK7  N22  C9   C8   113.11  3.000
 VK7  C10  C9   C8   112.21  3.000
 VK7  C23  C10  S11  106.80  3.000
 VK7  C23  C10  C9   105.58  3.000
 VK7  S11  C10  C9   107.72  3.000
 VK7  C9   C10  C5   115.09  3.000
 VK7  C23  C10  C5   114.93  3.000
 VK7  S11  C10  C5   106.25  3.000
 VK7  C17  C12  S11  119.38  3.000
 VK7  C17  C12  C13  121.11  3.000
 VK7  S11  C12  C13  119.51  3.000
 VK7  H54  C13  C14  119.26  3.000
 VK7  H54  C13  C12  121.15  3.000
 VK7  C14  C13  C12  119.59  3.000
 VK7  O20  S11  O19  119.02  3.000
 VK7  O20  S11  C12  108.65  3.000
 VK7  O19  S11  C12  108.19  3.000
 VK7  C12  S11  C10  104.86  3.000
 VK7  O20  S11  C10  107.30  3.000
 VK7  O19  S11  C10  107.93  3.000
 VK7  H55  C14  C15  120.63  3.000
 VK7  H55  C14  C13  120.78  3.000
 VK7  C15  C14  C13  118.58  3.000
 VK7  F18  C15  C16  118.84  3.000
 VK7  F18  C15  C14  118.57  3.000
 VK7  C16  C15  C14  122.59  3.000
 VK7  H56  C16  C17  120.69  3.000
 VK7  H56  C16  C15  120.65  3.000
 VK7  C17  C16  C15  118.66  3.000
 VK7  H57  C17  C16  119.16  3.000
 VK7  H57  C17  C12  121.39  3.000
 VK7  C16  C17  C12  119.45  3.000
 VK7  F46  C21  C45  104.27  3.000
 VK7  C45  C21  C36  112.78  3.000
 VK7  F46  C21  C36  106.15  3.000
 VK7  C45  C21  C2   114.33  3.000
 VK7  C36  C21  C2   109.30  3.000
 VK7  F46  C21  C2   109.54  3.000
 VK7  C25  N22  C24  129.21  3.000
 VK7  C25  N22  C9   120.98  3.000
 VK7  C24  N22  C9   109.81  3.000
 VK7  H59  C23  H58  107.00  3.000
 VK7  H59  C23  C24  111.40  3.000
 VK7  H58  C23  C24  109.82  3.000
 VK7  H59  C23  C10  111.62  3.000
 VK7  H58  C23  C10  112.36  3.000
 VK7  C24  C23  C10  104.72  3.000
 VK7  H60  C24  H61  107.82  3.000
 VK7  H60  C24  C23  111.71  3.000
 VK7  H61  C24  C23  110.64  3.000
 VK7  H60  C24  N22  112.29  3.000
 VK7  H61  C24  N22  110.84  3.000
 VK7  C23  C24  N22  103.57  3.000
 VK7  C27  C25  O26  122.11  3.000
 VK7  O26  C25  N22  120.53  3.000
 VK7  C27  C25  N22  117.33  3.000
 VK7  H62  C27  C32  107.68  3.000
 VK7  H62  C27  C28  107.95  3.000
 VK7  C32  C27  C28  110.17  3.000
 VK7  H62  C27  C25  109.19  3.000
 VK7  C28  C27  C25  109.84  3.000
 VK7  C32  C27  C25  111.91  3.000
 VK7  H63  C28  H64  106.54  3.000
 VK7  H63  C28  C29  109.60  3.000
 VK7  H64  C28  C29  109.62  3.000
 VK7  H63  C28  C27  110.80  3.000
 VK7  H64  C28  C27  108.66  3.000
 VK7  C29  C28  C27  111.49  3.000
 VK7  H2   C29  H1   106.45  3.000
 VK7  H2   C29  C30  110.44  3.000
 VK7  H1   C29  C30  109.53  3.000
 VK7  H2   C29  C28  109.20  3.000
 VK7  H1   C29  C28  108.99  3.000
 VK7  C30  C29  C28  112.06  3.000
 VK7  H3   C30  C33  106.11  3.000
 VK7  H3   C30  C31  106.92  3.000
 VK7  C33  C30  C31  112.50  3.000
 VK7  H3   C30  C29  107.18  3.000
 VK7  C33  C30  C29  113.75  3.000
 VK7  C31  C30  C29  109.94  3.000
 VK7  H5   C31  H4   106.44  3.000
 VK7  H5   C31  C32  109.53  3.000
 VK7  H4   C31  C32  109.29  3.000
 VK7  H5   C31  C30  109.99  3.000
 VK7  H4   C31  C30  109.32  3.000
 VK7  C32  C31  C30  112.10  3.000
 VK7  H70  C32  H71  106.75  3.000
 VK7  H70  C32  C31  110.02  3.000
 VK7  H71  C32  C31  109.26  3.000
 VK7  H70  C32  C27  110.13  3.000
 VK7  H71  C32  C27  109.62  3.000
 VK7  C31  C32  C27  110.98  3.000
 VK7  O35  C33  O34  126.08  3.000
 VK7  O35  C33  C30  117.47  3.000
 VK7  O34  C33  C30  116.43  3.000
 VK7  F39  C36  F38  108.00  3.000
 VK7  F39  C36  F37  108.51  3.000
 VK7  F38  C36  F37  107.81  3.000
 VK7  F39  C36  C21  111.02  3.000
 VK7  F37  C36  C21  112.09  3.000
 VK7  F38  C36  C21  109.27  3.000
 VK7  N44  C43  C1   180.00  3.000
 VK7  F42  C45  F41  107.83  3.000
 VK7  F42  C45  F40  108.36  3.000
 VK7  F41  C45  F40  107.99  3.000
 VK7  F42  C45  C21  112.05  3.000
 VK7  F40  C45  C21  110.10  3.000
 VK7  F41  C45  C21  110.39  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
 VK7  CONST_01  C4   C5   C6   C1      0.00   0.0  0
 VK7  CONST_02  C4   C3   C2   C1      0.00   0.0  0
 VK7  CONST_03  C5   C6   C1   C2      0.00   0.0  0
 VK7  CONST_04  C5   C4   C3   C2      0.00   0.0  0
 VK7  CONST_05  C6   C1   C2   C3      0.00   0.0  0
 VK7  CONST_06  C6   C5   C4   C3      0.00   0.0  0
 VK7  CONST_07  C15  C16  C17  C12     0.00   0.0  0
 VK7  CONST_08  C15  C14  C13  C12     0.00   0.0  0
 VK7  CONST_09  C16  C17  C12  C13     0.00   0.0  0
 VK7  CONST_10  C16  C15  C14  C13     0.00   0.0  0
 VK7  CONST_11  C17  C12  C13  C14     0.00   0.0  0
 VK7  CONST_12  C17  C16  C15  C14     0.00   0.0  0
 VK7  CONST_13  C43  C1   C2   C3    180.00   0.0  0
 VK7  CONST_14  C21  C2   C3   C4    180.00   0.0  0
 VK7  CONST_15  C43  C1   C6   C5    180.00   0.0  0
 VK7  CONST_16  C21  C2   C1   C6    180.00   0.0  0
 VK7  CONST_17  F18  C15  C14  C13   180.00   0.0  0
 VK7  CONST_18  C16  C17  C12  S11   180.00   0.0  0
 VK7  CONST_19  C14  C13  C12  S11   180.00   0.0  0
 VK7  CONST_20  F18  C15  C16  C17   180.00   0.0  0
 VK7  CONST_21  C27  C25  N22  C9    180.00   0.0  0
 VK7  CONST_22  C27  C25  N22  C24     0.00   0.0  0
 VK7  CONST_23  H47  C3   C2   C1    180.00   0.0  0
 VK7  CONST_24  H48  C6   C1   C2    180.00   0.0  0
 VK7  CONST_25  H56  C16  C17  C12   180.00   0.0  0
 VK7  CONST_26  H55  C14  C13  C12   180.00   0.0  0
 VK7  CONST_27  H57  C17  C12  C13   180.00   0.0  0
 VK7  CONST_28  H54  C13  C14  C15   180.00   0.0  0
 VK7  CONST_29  O26  C25  N22  C9      0.00   0.0  0
 VK7  CONST_30  O26  C25  N22  C24   180.00   0.0  0
 VK7  Var_01    C8   C7   C4   C3    148.97  30.0  1
 VK7  Var_02    C9   C8   C7   C4     61.72  30.0  1
 VK7  Var_03    C23  C24  N22  C9     37.28  30.0  1
 VK7  Var_04    N22  C24  C23  C10   -26.83  30.0  1
 VK7  Var_05    C30  C31  C32  C27   -56.98  30.0  1
 VK7  Var_06    C30  C29  C28  C27    55.63  30.0  1
 VK7  Var_07    C17  C12  S11  C10   -83.11  30.0  2
 VK7  Var_08    F46  C21  C2   C1     28.68  30.0  2
 VK7  Var_09    F38  C36  C21  C2     58.12  30.0  3
 VK7  Var_10    F41  C45  C21  C2   -164.03  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
 VK7  chir_01  C9   C10  N22  C8   positiv
 VK7  chir_02  C10  C9   C5   C23  positiv
 VK7  chir_03  C27  C32  C25  C28  positiv
 VK7  chir_04  C30  C29  C33  C31  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
 VK7  plan-1  C12  0.020
 VK7  plan-1  C13  0.020
 VK7  plan-1  S11  0.020
 VK7  plan-1  C14  0.020
 VK7  plan-1  C15  0.020
 VK7  plan-1  C16  0.020
 VK7  plan-1  C17  0.020
 VK7  plan-1  F18  0.020
 VK7  plan-1  H54  0.020
 VK7  plan-1  H55  0.020
 VK7  plan-1  H56  0.020
 VK7  plan-1  H57  0.020
 VK7  plan-2  C1   0.020
 VK7  plan-2  C2   0.020
 VK7  plan-2  C3   0.020
 VK7  plan-2  C4   0.020
 VK7  plan-2  C5   0.020
 VK7  plan-2  C6   0.020
 VK7  plan-2  C7   0.020
 VK7  plan-2  C10  0.020
 VK7  plan-2  C21  0.020
 VK7  plan-2  C43  0.020
 VK7  plan-2  N44  0.020
 VK7  plan-2  H47  0.020
 VK7  plan-2  H48  0.020
 VK7  plan-3  C9   0.020
 VK7  plan-3  N22  0.020
 VK7  plan-3  C24  0.020
 VK7  plan-3  C25  0.020
 VK7  plan-3  O26  0.020
 VK7  plan-3  C27  0.020
 VK7  plan-4  C30  0.020
 VK7  plan-4  C33  0.020
 VK7  plan-4  O34  0.020
 VK7  plan-4  O35  0.020

