# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 24 02:01:19 2022
#   Inital geometry file: a 192 line input string
#   Ligand name: (4E,8S,9S,10E,12S,13R,14S)-13,14,20-trimethoxy-4,10,12-trimethyl-3-oxo-16-oxa-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaene-8,9-diyl dicarbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CO[C@H]1COCc2cc(NC(=O)\C(=C\CC[C@H](OC(N)=O)[C@@H](OC(N)=O)\C(=C\[C@H](C)[C@H]1OC)C)C)cc(OC)c2
#
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
 VJ6  VJ6  '(4E,8S,9S,10E,12S,13R,14S)-13,14,20-trimethoxy-4,10,12-trimethyl-3-oxo-16-oxa-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaene-8,9-diyl dicarbamate'  ligand  81  40  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_VJ6
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
 VJ6  C1   C  C     0   0.522   2.0086  -2.0607  -1.2108
 VJ6  N1   N  NH1   0  -0.773   3.0182  -1.7753  -0.3466
 VJ6  O1   O  O     0  -0.471   1.8796  -1.4687  -2.2698
 VJ6  C2   C  C     0  -0.054   1.0391  -3.0984  -0.7333
 VJ6  N2   N  NH2   0  -0.808  -6.6738  -0.6947  -1.5685
 VJ6  O2   O  O2    0  -0.485  -3.1307  -2.3331   1.1575
 VJ6  C3   C  C1    0  -0.191  -0.1241  -3.1478  -1.3895
 VJ6  N3   N  NH2   0  -0.807  -3.0829  -2.9053   3.2859
 VJ6  O3   O  O2    0  -0.491  -4.6637  -1.0115  -0.7121
 VJ6  C4   C  CH2   0  -0.478  -1.3530  -3.9299  -1.0664
 VJ6  O4   O  O     0  -0.498  -4.8968   0.3872  -2.4710
 VJ6  C5   C  CH2   0  -0.464  -2.5822  -3.0128  -1.1021
 VJ6  O5   O  O2    0  -0.505  -0.6195   4.7432   0.7740
 VJ6  C6   C  CH1   0   0.027  -2.5498  -1.8869  -0.0678
 VJ6  O6   O  O2    0  -0.468   0.2318   1.2637   0.6089
 VJ6  C7   C  CH1   0  -0.044  -3.2931  -0.6421  -0.5382
 VJ6  O7   O  O     0  -0.483  -1.1321  -2.6891   2.1531
 VJ6  C8   C  C     0   0.091  -3.1591   0.5655   0.3556
 VJ6  O8   O  O2    0  -0.472   7.3102   0.3867   0.1011
 VJ6  C9   C  C1    0  -0.164  -2.4122   1.5765  -0.0871
 VJ6  O9   O  O2    0  -0.479   2.0541   3.1467  -0.5557
 VJ6  C10  C  CH1   0  -0.323  -2.1593   2.8880   0.5985
 VJ6  C11  C  CH1   0   0.075  -0.7382   3.4148   0.3149
 VJ6  C12  C  CH1   0   0.034   0.3427   2.5966   1.0344
 VJ6  C13  C  CH2   0  -0.160   1.7562   3.1227   0.8204
 VJ6  C14  C  CH3   0  -0.393  -0.3579   5.7034  -0.2210
 VJ6  C15  C  CH2   0  -0.176   3.4244   3.1120  -0.8532
 VJ6  C16  C  CR6   0   0.042   4.0507   1.7556  -0.6171
 VJ6  C17  C  CR16  0  -0.372   5.4060   1.6481  -0.3519
 VJ6  C18  C  CR6   0   0.414   5.9809   0.3968  -0.1372
 VJ6  C19  C  CR16  0  -0.430   5.1916  -0.7478  -0.1665
 VJ6  C20  C  CR6   0   0.394   3.8296  -0.6253  -0.4216
 VJ6  C21  C  CR16  0  -0.324   3.2609   0.6140  -0.6668
 VJ6  C22  C  CH3   0  -0.735   1.3834  -3.9361   0.4604
 VJ6  C23  C  C     0   0.724  -2.3410  -2.6529   2.1890
 VJ6  C24  C  C     0   0.726  -5.3679  -0.3756  -1.6578
 VJ6  C25  C  CH3   0  -0.726  -3.8594   0.5682   1.6858
 VJ6  C26  C  CH3   0  -0.627  -3.2240   3.8806   0.1172
 VJ6  C27  C  CH3   0  -0.401   0.5532   0.3042   1.5796
 VJ6  C28  C  CH3   0  -0.412   7.9466  -0.8494   0.3160
 VJ6  H1   H  HNH1  0   0.406   3.1391  -2.3567   0.4670
 VJ6  H2   H  HNH2  0   0.383  -6.9956  -1.4308  -0.9662
 VJ6  H3   H  HNH2  0   0.382  -7.2899  -0.4099  -2.3067
 VJ6  H4   H  H     0   0.235  -0.2250  -2.4927  -2.2501
 VJ6  H5   H  HNH2  0   0.381  -2.6341  -3.3101   4.0859
 VJ6  H6   H  HNH2  0   0.381  -4.0819  -2.9864   3.2372
 VJ6  H7   H  HCH2  0   0.250  -1.4947  -4.7041  -1.8270
 VJ6  H8   H  HCH2  0   0.241  -1.2770  -4.4460  -0.1101
 VJ6  H9   H  HCH2  0   0.224  -2.6398  -2.5740  -2.1023
 VJ6  H10  H  HCH2  0   0.252  -3.4918  -3.6034  -0.9824
 VJ6  H11  H  HCH1  0   0.281  -1.5169  -1.5731   0.1036
 VJ6  H12  H  HCH1  0   0.247  -2.8549  -0.3907  -1.5080
 VJ6  H13  H  H     0   0.205  -1.9915   1.4954  -1.0867
 VJ6  H14  H  HCH1  0   0.218  -2.2635   2.7733   1.6829
 VJ6  H15  H  HCH1  0   0.210  -0.5671   3.3655  -0.7707
 VJ6  H16  H  HCH1  0   0.194   0.1434   2.6760   2.1166
 VJ6  H17  H  HCH2  0   0.220   2.4518   2.4716   1.3650
 VJ6  H18  H  HCH2  0   0.214   1.8588   4.1231   1.2582
 VJ6  H19  H  HCH3  0   0.218   0.5692   5.4963  -0.7634
 VJ6  H20  H  HCH3  0   0.203  -1.1691   5.7806  -0.9524
 VJ6  H21  H  HCH3  0   0.214  -0.2574   6.6695   0.2729
 VJ6  H22  H  HCH2  0   0.247   3.5161   3.3744  -1.9099
 VJ6  H23  H  HCH2  0   0.205   3.9766   3.8775  -0.2917
 VJ6  H24  H  HCR6  0   0.229   6.0300   2.5319  -0.2937
 VJ6  H25  H  HCR6  0   0.246   5.6025  -1.7310   0.0161
 VJ6  H26  H  HCR6  0   0.270   2.2001   0.7020  -0.8412
 VJ6  H27  H  HCH3  0   0.238   2.3288  -4.4625   0.3189
 VJ6  H28  H  HCH3  0   0.237   1.4605  -3.3459   1.3744
 VJ6  H29  H  HCH3  0   0.255   0.6310  -4.6958   0.6474
 VJ6  H30  H  HCH3  0   0.231  -4.0780   1.5815   2.0187
 VJ6  H31  H  HCH3  0   0.233  -4.8096   0.0381   1.6368
 VJ6  H32  H  HCH3  0   0.233  -3.2697   0.0922   2.4720
 VJ6  H33  H  HCH3  0   0.210  -3.1742   4.0183  -0.9649
 VJ6  H34  H  HCH3  0   0.230  -4.2201   3.5024   0.3481
 VJ6  H35  H  HCH3  0   0.232  -3.1186   4.8554   0.5916
 VJ6  H36  H  HCH3  0   0.243   0.4301  -0.6796   1.1305
 VJ6  H37  H  HCH3  0   0.201   1.5872   0.3911   1.9339
 VJ6  H38  H  HCH3  0   0.198  -0.1149   0.3653   2.4471
 VJ6  H39  H  HCH3  0   0.243   9.0037  -0.6349   0.4546
 VJ6  H40  H  HCH3  0   0.211   7.5752  -1.3553   1.2123
 VJ6  H41  H  HCH3  0   0.214   7.8365  -1.5246  -0.5377

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
 VJ6  C28  O8   single    1.407  0.020  1.407
 VJ6  O8   C18  single    1.350  0.020  1.350
 VJ6  C19  C18  aromatic  1.391  0.020  1.391
 VJ6  C19  C20  single    1.391  0.020  1.391
 VJ6  C18  C17  aromatic  1.394  0.020  1.394
 VJ6  N1   C20  single    1.409  0.020  1.409
 VJ6  N1   C1   single    1.359  0.020  1.359
 VJ6  C20  C21  aromatic  1.385  0.020  1.385
 VJ6  C17  C16  single    1.385  0.020  1.385
 VJ6  O1   C1   double    1.220  0.020  1.220
 VJ6  C21  C16  aromatic  1.389  0.020  1.389
 VJ6  C16  C15  single    1.513  0.020  1.513
 VJ6  C1   C2   single    1.498  0.020  1.498
 VJ6  C15  O9   single    1.403  0.020  1.403
 VJ6  C2   C22  single    1.498  0.020  1.498
 VJ6  C2   C3   double    1.336  0.020  1.336
 VJ6  O9   C13  single    1.408  0.020  1.408
 VJ6  C25  C8   single    1.503  0.020  1.503
 VJ6  C13  C12  single    1.523  0.020  1.523
 VJ6  C3   C4   single    1.492  0.020  1.492
 VJ6  O5   C14  single    1.407  0.020  1.407
 VJ6  O5   C11  single    1.411  0.020  1.411
 VJ6  C10  C26  single    1.533  0.020  1.533
 VJ6  C10  C11  single    1.542  0.020  1.542
 VJ6  C10  C9   single    1.501  0.020  1.501
 VJ6  O7   C23  double    1.210  0.020  1.210
 VJ6  C8   C9   double    1.333  0.020  1.333
 VJ6  C8   C7   single    1.508  0.020  1.508
 VJ6  C4   C5   single    1.534  0.020  1.534
 VJ6  C12  C11  single    1.535  0.020  1.535
 VJ6  C12  O6   single    1.404  0.020  1.404
 VJ6  C6   C5   single    1.529  0.020  1.529
 VJ6  C6   C7   single    1.524  0.020  1.524
 VJ6  C6   O2   single    1.428  0.020  1.428
 VJ6  O6   C27  single    1.402  0.020  1.402
 VJ6  O3   C7   single    1.430  0.020  1.430
 VJ6  O3   C24  single    1.340  0.020  1.340
 VJ6  C23  O2   single    1.338  0.020  1.338
 VJ6  C23  N3   single    1.348  0.020  1.348
 VJ6  C24  N2   single    1.347  0.020  1.347
 VJ6  C24  O4   double    1.210  0.020  1.210
 VJ6  N1   H1   single    0.860  0.020  1.020
 VJ6  N2   H2   single    0.860  0.020  1.020
 VJ6  N2   H3   single    0.860  0.020  1.020
 VJ6  C3   H4   single    0.930  0.020  1.080
 VJ6  N3   H5   single    0.860  0.020  1.020
 VJ6  N3   H6   single    0.860  0.020  1.020
 VJ6  C4   H7   single    0.970  0.020  1.090
 VJ6  C4   H8   single    0.970  0.020  1.090
 VJ6  C5   H9   single    0.970  0.020  1.090
 VJ6  C5   H10  single    0.970  0.020  1.090
 VJ6  C6   H11  single    0.970  0.020  1.090
 VJ6  C7   H12  single    0.970  0.020  1.090
 VJ6  C9   H13  single    0.930  0.020  1.080
 VJ6  C10  H14  single    0.970  0.020  1.090
 VJ6  C11  H15  single    0.970  0.020  1.090
 VJ6  C12  H16  single    0.970  0.020  1.090
 VJ6  C13  H17  single    0.970  0.020  1.090
 VJ6  C13  H18  single    0.970  0.020  1.090
 VJ6  C14  H19  single    0.970  0.020  1.090
 VJ6  C14  H20  single    0.970  0.020  1.090
 VJ6  C14  H21  single    0.970  0.020  1.090
 VJ6  C15  H22  single    0.970  0.020  1.090
 VJ6  C15  H23  single    0.970  0.020  1.090
 VJ6  C17  H24  single    0.930  0.020  1.080
 VJ6  C19  H25  single    0.930  0.020  1.080
 VJ6  C21  H26  single    0.930  0.020  1.080
 VJ6  C22  H27  single    0.970  0.020  1.090
 VJ6  C22  H28  single    0.970  0.020  1.090
 VJ6  C22  H29  single    0.970  0.020  1.090
 VJ6  C25  H30  single    0.970  0.020  1.090
 VJ6  C25  H31  single    0.970  0.020  1.090
 VJ6  C25  H32  single    0.970  0.020  1.090
 VJ6  C26  H33  single    0.970  0.020  1.090
 VJ6  C26  H34  single    0.970  0.020  1.090
 VJ6  C26  H35  single    0.970  0.020  1.090
 VJ6  C27  H36  single    0.970  0.020  1.090
 VJ6  C27  H37  single    0.970  0.020  1.090
 VJ6  C27  H38  single    0.970  0.020  1.090
 VJ6  C28  H39  single    0.970  0.020  1.090
 VJ6  C28  H40  single    0.970  0.020  1.090
 VJ6  C28  H41  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
 VJ6  C2   C1   O1   122.97  3.000
 VJ6  C2   C1   N1   115.05  3.000
 VJ6  O1   C1   N1   121.90  3.000
 VJ6  H1   N1   C20  116.41  3.000
 VJ6  H1   N1   C1   118.78  3.000
 VJ6  C20  N1   C1   124.41  3.000
 VJ6  C22  C2   C3   124.78  3.000
 VJ6  C3   C2   C1   115.62  3.000
 VJ6  C22  C2   C1   119.50  3.000
 VJ6  H3   N2   H2   116.93  3.000
 VJ6  H3   N2   C24  118.65  3.000
 VJ6  H2   N2   C24  121.61  3.000
 VJ6  C23  O2   C6   119.75  3.000
 VJ6  H4   C3   C4   114.28  3.000
 VJ6  H4   C3   C2   116.59  3.000
 VJ6  C4   C3   C2   129.04  3.000
 VJ6  H6   N3   H5   116.85  3.000
 VJ6  H6   N3   C23  121.57  3.000
 VJ6  H5   N3   C23  118.58  3.000
 VJ6  C24  O3   C7   117.85  3.000
 VJ6  H8   C4   H7   106.50  3.000
 VJ6  H8   C4   C5   111.07  3.000
 VJ6  H7   C4   C5   107.63  3.000
 VJ6  H8   C4   C3   112.39  3.000
 VJ6  H7   C4   C3   109.08  3.000
 VJ6  C5   C4   C3   109.97  3.000
 VJ6  H10  C5   H9   105.87  3.000
 VJ6  H10  C5   C6   110.00  3.000
 VJ6  H9   C5   C6   108.92  3.000
 VJ6  H10  C5   C4   109.99  3.000
 VJ6  H9   C5   C4   107.66  3.000
 VJ6  C6   C5   C4   114.04  3.000
 VJ6  C14  O5   C11  115.34  3.000
 VJ6  H11  C6   C7   105.95  3.000
 VJ6  H11  C6   C5   109.72  3.000
 VJ6  C7   C6   C5   112.47  3.000
 VJ6  H11  C6   O2   109.86  3.000
 VJ6  C7   C6   O2   108.77  3.000
 VJ6  C5   C6   O2   109.99  3.000
 VJ6  C27  O6   C12  114.95  3.000
 VJ6  H12  C7   C8   107.81  3.000
 VJ6  H12  C7   C6   105.43  3.000
 VJ6  C8   C7   C6   115.32  3.000
 VJ6  H12  C7   O3   109.61  3.000
 VJ6  C6   C7   O3   107.09  3.000
 VJ6  C8   C7   O3   111.35  3.000
 VJ6  C25  C8   C9   123.62  3.000
 VJ6  C9   C8   C7   117.41  3.000
 VJ6  C25  C8   C7   118.97  3.000
 VJ6  C28  O8   C18  118.61  3.000
 VJ6  H13  C9   C10  114.82  3.000
 VJ6  H13  C9   C8   117.74  3.000
 VJ6  C10  C9   C8   127.26  3.000
 VJ6  C15  O9   C13  114.43  3.000
 VJ6  H14  C10  C26  108.21  3.000
 VJ6  H14  C10  C11  107.79  3.000
 VJ6  C26  C10  C11  111.17  3.000
 VJ6  H14  C10  C9   110.15  3.000
 VJ6  C11  C10  C9   111.70  3.000
 VJ6  C26  C10  C9   107.77  3.000
 VJ6  H15  C11  C12  109.22  3.000
 VJ6  H15  C11  C10  108.04  3.000
 VJ6  C12  C11  C10  112.37  3.000
 VJ6  H15  C11  O5   110.51  3.000
 VJ6  C12  C11  O5   106.87  3.000
 VJ6  C10  C11  O5   109.84  3.000
 VJ6  H16  C12  C13  106.29  3.000
 VJ6  H16  C12  C11  107.12  3.000
 VJ6  C13  C12  C11  113.79  3.000
 VJ6  H16  C12  O6   110.58  3.000
 VJ6  C11  C12  O6   107.97  3.000
 VJ6  C13  C12  O6   111.02  3.000
 VJ6  H18  C13  H17  106.49  3.000
 VJ6  H18  C13  C12  110.23  3.000
 VJ6  H17  C13  C12  108.27  3.000
 VJ6  H18  C13  O9   110.78  3.000
 VJ6  H17  C13  O9   111.15  3.000
 VJ6  C12  C13  O9   109.84  3.000
 VJ6  H21  C14  H20  107.97  3.000
 VJ6  H21  C14  H19  108.33  3.000
 VJ6  H20  C14  H19  108.06  3.000
 VJ6  H21  C14  O5   107.56  3.000
 VJ6  H20  C14  O5   112.50  3.000
 VJ6  H19  C14  O5   112.27  3.000
 VJ6  H23  C15  H22  106.54  3.000
 VJ6  H23  C15  C16  109.70  3.000
 VJ6  H22  C15  C16  109.36  3.000
 VJ6  H23  C15  O9   111.44  3.000
 VJ6  H22  C15  O9   106.33  3.000
 VJ6  C16  C15  O9   113.18  3.000
 VJ6  C21  C16  C17  119.96  3.000
 VJ6  C21  C16  C15  119.73  3.000
 VJ6  C17  C16  C15  120.30  3.000
 VJ6  H24  C17  C18  119.12  3.000
 VJ6  H24  C17  C16  120.70  3.000
 VJ6  C18  C17  C16  120.18  3.000
 VJ6  C19  C18  C17  120.10  3.000
 VJ6  C17  C18  O8   116.10  3.000
 VJ6  C19  C18  O8   123.79  3.000
 VJ6  H25  C19  C20  118.89  3.000
 VJ6  H25  C19  C18  121.95  3.000
 VJ6  C20  C19  C18  119.15  3.000
 VJ6  C21  C20  C19  120.87  3.000
 VJ6  C21  C20  N1   120.20  3.000
 VJ6  C19  C20  N1   118.82  3.000
 VJ6  H26  C21  C20  120.35  3.000
 VJ6  H26  C21  C16  119.87  3.000
 VJ6  C20  C21  C16  119.70  3.000
 VJ6  H29  C22  H28  106.46  3.000
 VJ6  H29  C22  H27  106.57  3.000
 VJ6  H28  C22  H27  107.96  3.000
 VJ6  H29  C22  C2   111.68  3.000
 VJ6  H28  C22  C2   112.42  3.000
 VJ6  H27  C22  C2   111.43  3.000
 VJ6  O7   C23  N3   124.64  3.000
 VJ6  N3   C23  O2   110.32  3.000
 VJ6  O7   C23  O2   125.03  3.000
 VJ6  O4   C24  O3   124.67  3.000
 VJ6  O4   C24  N2   124.82  3.000
 VJ6  O3   C24  N2   110.51  3.000
 VJ6  H32  C25  H31  106.94  3.000
 VJ6  H32  C25  H30  107.10  3.000
 VJ6  H31  C25  H30  106.95  3.000
 VJ6  H32  C25  C8   112.62  3.000
 VJ6  H31  C25  C8   111.45  3.000
 VJ6  H30  C25  C8   111.45  3.000
 VJ6  H35  C26  H34  107.86  3.000
 VJ6  H35  C26  H33  108.32  3.000
 VJ6  H34  C26  H33  107.17  3.000
 VJ6  H35  C26  C10  112.06  3.000
 VJ6  H34  C26  C10  110.09  3.000
 VJ6  H33  C26  C10  111.16  3.000
 VJ6  H38  C27  H37  108.33  3.000
 VJ6  H38  C27  H36  107.93  3.000
 VJ6  H37  C27  H36  108.16  3.000
 VJ6  H38  C27  O6   111.70  3.000
 VJ6  H37  C27  O6   112.68  3.000
 VJ6  H36  C27  O6   107.88  3.000
 VJ6  H41  C28  H40  108.65  3.000
 VJ6  H41  C28  H39  108.60  3.000
 VJ6  H40  C28  H39  108.46  3.000
 VJ6  H41  C28  O8   112.18  3.000
 VJ6  H40  C28  O8   112.20  3.000
 VJ6  H39  C28  O8   106.61  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
 VJ6  CONST_01  C19  C18  C17  C16     0.00   0.0  0
 VJ6  CONST_02  C19  C20  C21  C16     0.00   0.0  0
 VJ6  CONST_03  C20  C19  C18  C17     0.00   0.0  0
 VJ6  CONST_04  C20  C21  C16  C17     0.00   0.0  0
 VJ6  CONST_05  C21  C20  C19  C18     0.00   0.0  0
 VJ6  CONST_06  C21  C16  C17  C18     0.00   0.0  0
 VJ6  CONST_10  C20  C19  C18  O8    180.00   0.0  0
 VJ6  CONST_11  C16  C17  C18  O8    180.00   0.0  0
 VJ6  CONST_12  C20  N1   C1   O1      0.00   0.0  0
 VJ6  CONST_13  H25  C19  C20  N1      0.00   0.0  0
 VJ6  CONST_14  H26  C21  C20  N1      0.00   0.0  0
 VJ6  CONST_15  H24  C17  C16  C15     0.00   0.0  0
 VJ6  CONST_16  H1   N1   C1   C2      0.00   0.0  0
 VJ6  Var_01    C4   C3   C2   C1   -171.53   0.0  0
 VJ6  Var_02    C10  C9   C8   C7    178.28   0.0  0
 VJ6  Var_03    C3   C2   C1   N1    163.53  30.0  1
 VJ6  Var_04    C5   C4   C3   C2    130.25  30.0  1
 VJ6  Var_05    C6   C5   C4   C3    -62.52  30.0  1
 VJ6  Var_06    C17  C16  C15  O9   -154.87  30.0  1
 VJ6  Var_07    C16  C15  O9   C13    73.13  30.0  1
 VJ6  Var_08    H17  C13  O9   C15   -37.02  30.0  1
 VJ6  Var_09    H27  C22  C2   C1    -56.45  30.0  3
 VJ6  Var_10    H30  C25  C8   C7   -153.92  30.0  3
 VJ6  Var_11    O7   C23  O2   C6     -5.54  30.0  2
 VJ6  Var_12    H19  C14  O5   C11   -59.00  30.0  3
 VJ6  Var_13    H36  C27  O6   C12  -179.94  30.0  3
 VJ6  Var_14    H39  C28  O8   C18   178.24  30.0  3
 VJ6  Var_15    H5   N3   C23  O2    169.53  30.0  2
 VJ6  Var_16    H2   N2   C24  O3     -9.60  30.0  2

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
 VJ6  chir_01  C6   C5  C7   O2   negativ
 VJ6  chir_02  C7   O3  C6   C8   positiv
 VJ6  chir_03  C10  C9  C11  C26  negativ
 VJ6  chir_04  C11  O5  C12  C10  negativ
 VJ6  chir_05  C12  O6  C11  C13  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
 VJ6  plan-1  N1   0.020
 VJ6  plan-1  O8   0.020
 VJ6  plan-1  C15  0.020
 VJ6  plan-1  C16  0.020
 VJ6  plan-1  C17  0.020
 VJ6  plan-1  C18  0.020
 VJ6  plan-1  C19  0.020
 VJ6  plan-1  C20  0.020
 VJ6  plan-1  C21  0.020
 VJ6  plan-1  H24  0.020
 VJ6  plan-1  H25  0.020
 VJ6  plan-1  H26  0.020
 VJ6  plan-2  C1   0.020
 VJ6  plan-2  N1   0.020
 VJ6  plan-2  O1   0.020
 VJ6  plan-2  C2   0.020
 VJ6  plan-2  C20  0.020
 VJ6  plan-2  H1   0.020
 VJ6  plan-3  C1   0.020
 VJ6  plan-3  C2   0.020
 VJ6  plan-3  C3   0.020
 VJ6  plan-3  C4   0.020
 VJ6  plan-3  C22  0.020
 VJ6  plan-3  H4   0.020
 VJ6  plan-4  O2   0.020
 VJ6  plan-4  N3   0.020
 VJ6  plan-4  O7   0.020
 VJ6  plan-4  C23  0.020
 VJ6  plan-5  C7   0.020
 VJ6  plan-5  C8   0.020
 VJ6  plan-5  C9   0.020
 VJ6  plan-5  C10  0.020
 VJ6  plan-5  C25  0.020
 VJ6  plan-5  H13  0.020
 VJ6  plan-6  N2   0.020
 VJ6  plan-6  O3   0.020
 VJ6  plan-6  O4   0.020
 VJ6  plan-6  C24  0.020

