# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 02:57:50 2020
#   Inital geometry file: a 178 line input string
#   Ligand name: 4-(1,4'-bipiperidin-1'-yl)-7-({5-chloro-2-[(2-methoxyphenyl)amino]pyrimidin-4-yl}amino)-2-methyl-2,3-dihydro-1H-isoindol-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccccc1Nc2ncc(Cl)c(Nc3ccc(N4CCC(CC4)N5CCCCC5)c6CN(C)C(=O)c36)n2
#
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
 VG8  VG8  4-(1,4'-bipiperidin-1'-yl)-7-({5-chloro-2-[(2-methoxyphenyl)amino]pyrimidin-4-yl}amino)-2-methyl-2,3-dihydro-1H-isoindol-1-one  ligand  76  40  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_VG8
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
 VG8  CBJ   C   CH2   0  -0.273  15.8307  -3.3394  27.4248
 VG8  CBL   C   CH2   0  -0.478  17.0546  -3.7012  28.2768
 VG8  CBN   C   CH2   0  -0.430  17.1496  -2.7973  29.4964
 VG8  CBM   C   CH2   0  -0.430  17.3462  -1.3464  29.0432
 VG8  CBK   C   CH2   0  -0.293  16.6506  -1.0986  27.6990
 VG8  NBI   N   NT    0  -0.438  15.4699  -1.9375  27.5932
 VG8  CBH   C   CH1   0  -0.039  14.4713  -1.4342  26.6688
 VG8  CBF   C   CH2   0  -0.510  14.8215  -1.4885  25.1758
 VG8  CBD   C   CH2   0  -0.297  13.8682  -0.5676  24.4105
 VG8  CBG   C   CH2   0  -0.457  13.1013  -2.0942  26.8776
 VG8  CBE   C   CH2   0  -0.362  12.2366  -1.9212  25.6225
 VG8  NBC   N   NT    0  -0.514  12.4997  -0.6869  24.9119
 VG8  CBB   C   CR6   0   0.314  11.7684   0.4494  25.1936
 VG8  CAZ   C   CR16  0  -0.351  10.9666   0.5748  26.3390
 VG8  CAO   C   CR16  0  -0.299  10.1715   1.6828  26.5959
 VG8  CAY   C   CR56  0   0.016  11.7386   1.5460  24.3268
 VG8  CAX   C   CH2   0  -0.260  12.3769   1.7293  22.9812
 VG8  NAU   N   NR5   0  -0.499  11.8857   3.0217  22.5621
 VG8  CAT   C   CH3   0  -0.518  12.2893   3.6037  21.3113
 VG8  CAM   C   CR5   0   0.586  11.0757   3.6048  23.4661
 VG8  OAI   O   O     0  -0.499  10.5513   4.7103  23.3739
 VG8  CAN   C   CR56  0  -0.174  10.9475   2.6528  24.5874
 VG8  CAJ   C   CR6   0   0.303  10.1269   2.7559  25.7092
 VG8  NAE   N   NH1   0  -0.782   9.3600   3.9115  25.8775
 VG8  C4    C   CR6   0   0.642   8.1786   4.0432  26.5187
 VG8  N3    N   N     0  -0.516   7.6279   2.9980  27.1191
 VG8  C5    C   CR6   0  -0.257   7.5166   5.2883  26.5510
 VG8  CL5   CL  CL    0  -0.120   8.1799   6.6880  25.7866
 VG8  C6    C   CR16  0   0.005   6.3159   5.3450  27.2185
 VG8  N1    N   N     0  -0.485   5.7683   4.2955  27.8138
 VG8  C2    C   CR6   0   0.601   6.4617   3.1567  27.7293
 VG8  NAH   N   NH1   0  -0.753   5.8823   2.0943  28.3458
 VG8  CAL   C   CR6   0   0.265   6.3162   0.7727  28.4500
 VG8  CAP   C   CR16  0  -0.294   7.1364   0.1388  27.5241
 VG8  CAV   C   CR16  0  -0.277   7.5059  -1.1910  27.6952
 VG8  CBA   C   CR16  0  -0.261   7.0411  -1.9083  28.7818
 VG8  CAW   C   CR16  0  -0.383   6.1997  -1.2985  29.7078
 VG8  CAQ   C   CR6   0   0.329   5.8403   0.0325  29.5533
 VG8  OAR   O   O2    0  -0.479   5.0364   0.7080  30.3994
 VG8  CAS   C   CH3   0  -0.433   4.4508   0.0113  31.4822
 VG8  HBJ1  H   HCH2  0   0.201  16.0426  -3.5948  26.3756
 VG8  HBJ2  H   HCH2  0   0.222  14.9872  -3.9627  27.7321
 VG8  HBL1  H   HCH2  0   0.238  16.9945  -4.7520  28.5665
 VG8  HBL2  H   HCH2  0   0.221  17.9702  -3.6019  27.6860
 VG8  HBN1  H   HCH2  0   0.217  16.2348  -2.8856  30.0878
 VG8  HBN2  H   HCH2  0   0.227  17.9685  -3.1098  30.1471
 VG8  HBM1  H   HCH2  0   0.222  16.9550  -0.6638  29.8005
 VG8  HBM2  H   HCH2  0   0.217  18.4106  -1.1233  28.9385
 VG8  HBK1  H   HCH2  0   0.232  16.3477  -0.0520  27.6252
 VG8  HBK2  H   HCH2  0   0.194  17.3574  -1.2672  26.8704
 VG8  HBH   H   HCH1  0   0.228  14.3536  -0.3722  26.9190
 VG8  HBF1  H   HCH2  0   0.256  15.8433  -1.1501  24.9905
 VG8  HBF2  H   HCH2  0   0.234  14.7607  -2.5126  24.7988
 VG8  HBG1  H   HCH2  0   0.238  13.2056  -3.1636  27.0695
 VG8  HBG2  H   HCH2  0   0.234  12.6227  -1.6656  27.7607
 VG8  HBD1  H   HCH2  0   0.238  14.2076   0.4589  24.5616
 VG8  HBD2  H   HCH2  0   0.234  13.9245  -0.7751  23.3366
 VG8  HBE1  H   HCH2  0   0.259  12.4357  -2.7427  24.9296
 VG8  HBE2  H   HCH2  0   0.258  11.1738  -1.9911  25.8560
 VG8  HAZ   H   HCR6  0   0.265  10.9594  -0.2137  27.0795
 VG8  HAO   H   HCR6  0   0.283   9.5839   1.6911  27.4996
 VG8  HAX1  H   HCH2  0   0.267  13.4692   1.7374  23.0093
 VG8  HAX2  H   HCH2  0   0.271  12.0755   0.9421  22.2813
 VG8  HAT1  H   HCH3  0   0.259  11.8749   4.6043  21.2216
 VG8  HAT2  H   HCH3  0   0.246  13.3765   3.6723  21.2511
 VG8  HAT3  H   HCH3  0   0.247  11.9350   3.0048  20.4709
 VG8  HAE   H   HNH1  0   0.413   9.6267   4.6756  25.2676
 VG8  H6    H   HCR6  0   0.288   5.7729   6.2823  27.2752
 VG8  HAH   H   HNH1  0   0.404   5.0468   2.3320  28.8588
 VG8  HAP   H   HCR6  0   0.280   7.5013   0.6847  26.6692
 VG8  HAV   H   HCR6  0   0.248   8.1522  -1.6586  26.9641
 VG8  HBA   H   HCR6  0   0.256   7.3224  -2.9436  28.9207
 VG8  HAW   H   HCR6  0   0.281   5.8387  -1.8722  30.5506
 VG8  HAS1  H   HCH3  0   0.231   3.8305  -0.8201  31.1387
 VG8  HAS2  H   HCH3  0   0.231   5.2053  -0.3711  32.1738
 VG8  HAS3  H   HCH3  0   0.262   3.8240   0.7277  32.0067

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
 VG8  CBJ  CBL   single    1.535  0.020  1.535
 VG8  CBJ  NBI   single    1.457  0.020  1.457
 VG8  CBL  CBN   single    1.521  0.020  1.521
 VG8  CBN  CBM   single    1.533  0.020  1.533
 VG8  CBM  CBK   single    1.534  0.020  1.534
 VG8  CBK  NBI   single    1.452  0.020  1.452
 VG8  NBI  CBH   single    1.451  0.020  1.451
 VG8  CBH  CBF   single    1.534  0.020  1.534
 VG8  CBH  CBG   single    1.535  0.020  1.535
 VG8  CBF  CBD   single    1.531  0.020  1.531
 VG8  CBD  NBC   single    1.462  0.020  1.462
 VG8  CBG  CBE   single    1.534  0.020  1.534
 VG8  CBE  NBC   single    1.448  0.020  1.448
 VG8  NBC  CBB   single    1.380  0.020  1.380
 VG8  CBB  CAZ   aromatic  1.404  0.020  1.404
 VG8  CBB  CAY   aromatic  1.398  0.020  1.398
 VG8  CAZ  CAO   aromatic  1.388  0.020  1.388
 VG8  CAO  CAJ   aromatic  1.393  0.020  1.393
 VG8  CAY  CAX   single    1.501  0.020  1.501
 VG8  CAY  CAN   aromatic  1.385  0.020  1.385
 VG8  CAX  NAU   single    1.445  0.020  1.445
 VG8  NAU  CAT   single    1.437  0.020  1.437
 VG8  NAU  CAM   single    1.347  0.020  1.347
 VG8  CAM  OAI   double    1.227  0.020  1.227
 VG8  CAM  CAN   single    1.476  0.020  1.476
 VG8  CAN  CAJ   aromatic  1.394  0.020  1.394
 VG8  CAJ  NAE   single    1.397  0.020  1.397
 VG8  NAE  C4    single    1.351  0.020  1.351
 VG8  C4   N3    aromatic  1.325  0.020  1.325
 VG8  C4   C5    aromatic  1.411  0.020  1.411
 VG8  N3   C2    aromatic  1.326  0.020  1.326
 VG8  C5   CL5   single    1.727  0.020  1.727
 VG8  C5   C6    aromatic  1.375  0.020  1.375
 VG8  C6   N1    aromatic  1.325  0.020  1.325
 VG8  N1   C2    aromatic  1.336  0.020  1.336
 VG8  C2   NAH   single    1.358  0.020  1.358
 VG8  NAH  CAL   single    1.395  0.020  1.395
 VG8  CAL  CAP   aromatic  1.390  0.020  1.390
 VG8  CAL  CAQ   aromatic  1.411  0.020  1.411
 VG8  CAP  CAV   aromatic  1.391  0.020  1.391
 VG8  CAV  CBA   aromatic  1.382  0.020  1.382
 VG8  CBA  CAW   aromatic  1.392  0.020  1.392
 VG8  CAW  CAQ   aromatic  1.387  0.020  1.387
 VG8  CAQ  OAR   single    1.348  0.020  1.348
 VG8  OAR  CAS   single    1.415  0.020  1.415
 VG8  CBJ  HBJ1  single    0.970  0.020  1.090
 VG8  CBJ  HBJ2  single    0.970  0.020  1.090
 VG8  CBL  HBL1  single    0.970  0.020  1.090
 VG8  CBL  HBL2  single    0.970  0.020  1.090
 VG8  CBN  HBN1  single    0.970  0.020  1.090
 VG8  CBN  HBN2  single    0.970  0.020  1.090
 VG8  CBM  HBM1  single    0.970  0.020  1.090
 VG8  CBM  HBM2  single    0.970  0.020  1.090
 VG8  CBK  HBK1  single    0.970  0.020  1.090
 VG8  CBK  HBK2  single    0.970  0.020  1.090
 VG8  CBH  HBH   single    0.970  0.020  1.090
 VG8  CBF  HBF1  single    0.970  0.020  1.090
 VG8  CBF  HBF2  single    0.970  0.020  1.090
 VG8  CBG  HBG1  single    0.970  0.020  1.090
 VG8  CBG  HBG2  single    0.970  0.020  1.090
 VG8  CBD  HBD1  single    0.970  0.020  1.090
 VG8  CBD  HBD2  single    0.970  0.020  1.090
 VG8  CBE  HBE1  single    0.970  0.020  1.090
 VG8  CBE  HBE2  single    0.970  0.020  1.090
 VG8  CAZ  HAZ   single    0.930  0.020  1.080
 VG8  CAO  HAO   single    0.930  0.020  1.080
 VG8  CAX  HAX1  single    0.970  0.020  1.090
 VG8  CAX  HAX2  single    0.970  0.020  1.090
 VG8  CAT  HAT1  single    0.970  0.020  1.090
 VG8  CAT  HAT2  single    0.970  0.020  1.090
 VG8  CAT  HAT3  single    0.970  0.020  1.090
 VG8  NAE  HAE   single    0.860  0.020  1.020
 VG8  C6   H6    single    0.930  0.020  1.080
 VG8  NAH  HAH   single    0.860  0.020  1.020
 VG8  CAP  HAP   single    0.930  0.020  1.080
 VG8  CAV  HAV   single    0.930  0.020  1.080
 VG8  CBA  HBA   single    0.930  0.020  1.080
 VG8  CAW  HAW   single    0.930  0.020  1.080
 VG8  CAS  HAS1  single    0.970  0.020  1.090
 VG8  CAS  HAS2  single    0.970  0.020  1.090
 VG8  CAS  HAS3  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
 VG8  HBJ2  CBJ  HBJ1  106.52  3.000
 VG8  HBJ2  CBJ  NBI   108.97  3.000
 VG8  HBJ1  CBJ  NBI   112.40  3.000
 VG8  HBJ2  CBJ  CBL   108.97  3.000
 VG8  HBJ1  CBJ  CBL   108.73  3.000
 VG8  NBI   CBJ  CBL   111.10  3.000
 VG8  HBL2  CBL  HBL1  106.06  3.000
 VG8  HBL2  CBL  CBN   109.08  3.000
 VG8  HBL1  CBL  CBN   111.27  3.000
 VG8  HBL2  CBL  CBJ   110.26  3.000
 VG8  HBL1  CBL  CBJ   109.29  3.000
 VG8  CBN   CBL  CBJ   110.79  3.000
 VG8  HBN2  CBN  HBN1  106.40  3.000
 VG8  HBN2  CBN  CBM   110.55  3.000
 VG8  HBN1  CBN  CBM   110.11  3.000
 VG8  HBN2  CBN  CBL   110.77  3.000
 VG8  HBN1  CBN  CBL   109.49  3.000
 VG8  CBM   CBN  CBL   109.48  3.000
 VG8  HBM2  CBM  HBM1  106.72  3.000
 VG8  HBM2  CBM  CBK   108.96  3.000
 VG8  HBM1  CBM  CBK   110.14  3.000
 VG8  HBM2  CBM  CBN   110.28  3.000
 VG8  HBM1  CBM  CBN   109.92  3.000
 VG8  CBK   CBM  CBN   110.73  3.000
 VG8  HBK2  CBK  HBK1  105.88  3.000
 VG8  HBK2  CBK  NBI   112.23  3.000
 VG8  HBK1  CBK  NBI   108.85  3.000
 VG8  HBK2  CBK  CBM   110.08  3.000
 VG8  HBK1  CBK  CBM   109.87  3.000
 VG8  NBI   CBK  CBM   109.83  3.000
 VG8  CBH   NBI  CBK   113.93  3.000
 VG8  CBH   NBI  CBJ   115.50  3.000
 VG8  CBK   NBI  CBJ   111.27  3.000
 VG8  HBH   CBH  CBG   106.82  3.000
 VG8  HBH   CBH  CBF   106.30  3.000
 VG8  CBG   CBH  CBF   108.71  3.000
 VG8  HBH   CBH  NBI   105.32  3.000
 VG8  CBG   CBH  NBI   112.24  3.000
 VG8  CBF   CBH  NBI   116.78  3.000
 VG8  HBF2  CBF  HBF1  106.49  3.000
 VG8  HBF2  CBF  CBD   110.89  3.000
 VG8  HBF1  CBF  CBD   108.14  3.000
 VG8  HBF2  CBF  CBH   110.87  3.000
 VG8  HBF1  CBF  CBH   111.57  3.000
 VG8  CBD   CBF  CBH   108.85  3.000
 VG8  HBD2  CBD  HBD1  107.33  3.000
 VG8  HBD2  CBD  NBC   111.65  3.000
 VG8  HBD1  CBD  NBC   108.67  3.000
 VG8  HBD2  CBD  CBF   110.14  3.000
 VG8  HBD1  CBD  CBF   107.63  3.000
 VG8  NBC   CBD  CBF   111.25  3.000
 VG8  HBG2  CBG  HBG1  106.52  3.000
 VG8  HBG2  CBG  CBE   111.74  3.000
 VG8  HBG1  CBG  CBE   107.96  3.000
 VG8  HBG2  CBG  CBH   109.41  3.000
 VG8  HBG1  CBG  CBH   111.09  3.000
 VG8  CBE   CBG  CBH   110.08  3.000
 VG8  HBE2  CBE  HBE1  105.37  3.000
 VG8  HBE2  CBE  NBC   109.68  3.000
 VG8  HBE1  CBE  NBC   107.24  3.000
 VG8  HBE2  CBE  CBG   111.53  3.000
 VG8  HBE1  CBE  CBG   109.34  3.000
 VG8  NBC   CBE  CBG   113.28  3.000
 VG8  CBB   NBC  CBE   120.34  3.000
 VG8  CBB   NBC  CBD   119.91  3.000
 VG8  CBE   NBC  CBD   114.06  3.000
 VG8  CAY   CBB  CAZ   115.07  3.000
 VG8  CAY   CBB  NBC   122.03  3.000
 VG8  CAZ   CBB  NBC   122.87  3.000
 VG8  HAZ   CAZ  CAO   116.83  3.000
 VG8  HAZ   CAZ  CBB   119.82  3.000
 VG8  CAO   CAZ  CBB   123.34  3.000
 VG8  HAO   CAO  CAJ   120.68  3.000
 VG8  HAO   CAO  CAZ   118.28  3.000
 VG8  CAJ   CAO  CAZ   121.04  3.000
 VG8  CAN   CAY  CAX   108.30  3.000
 VG8  CAN   CAY  CBB   121.48  3.000
 VG8  CAX   CAY  CBB   129.99  3.000
 VG8  HAX2  CAX  HAX1  107.26  3.000
 VG8  HAX2  CAX  NAU   111.34  3.000
 VG8  HAX1  CAX  NAU   109.92  3.000
 VG8  HAX2  CAX  CAY   111.60  3.000
 VG8  HAX1  CAX  CAY   113.77  3.000
 VG8  NAU   CAX  CAY   102.99  3.000
 VG8  CAM   NAU  CAT   125.29  3.000
 VG8  CAM   NAU  CAX   113.40  3.000
 VG8  CAT   NAU  CAX   121.28  3.000
 VG8  HAT3  CAT  HAT2  108.40  3.000
 VG8  HAT3  CAT  HAT1  108.55  3.000
 VG8  HAT2  CAT  HAT1  108.52  3.000
 VG8  HAT3  CAT  NAU   110.90  3.000
 VG8  HAT2  CAT  NAU   110.69  3.000
 VG8  HAT1  CAT  NAU   109.72  3.000
 VG8  CAN   CAM  OAI   126.93  3.000
 VG8  CAN   CAM  NAU   106.43  3.000
 VG8  OAI   CAM  NAU   126.64  3.000
 VG8  CAJ   CAN  CAM   127.93  3.000
 VG8  CAJ   CAN  CAY   123.14  3.000
 VG8  CAM   CAN  CAY   108.83  3.000
 VG8  NAE   CAJ  CAN   118.77  3.000
 VG8  NAE   CAJ  CAO   125.32  3.000
 VG8  CAN   CAJ  CAO   115.89  3.000
 VG8  HAE   NAE  C4    116.26  3.000
 VG8  HAE   NAE  CAJ   113.99  3.000
 VG8  C4    NAE  CAJ   128.17  3.000
 VG8  C5    C4   N3    119.39  3.000
 VG8  C5    C4   NAE   120.49  3.000
 VG8  N3    C4   NAE   120.11  3.000
 VG8  C2    N3   C4    118.67  3.000
 VG8  C6    C5   CL5   121.11  3.000
 VG8  C6    C5   C4    117.22  3.000
 VG8  CL5   C5   C4    121.67  3.000
 VG8  H6    C6   N1    117.01  3.000
 VG8  H6    C6   C5    119.88  3.000
 VG8  N1    C6   C5    123.11  3.000
 VG8  C2    N1   C6    115.61  3.000
 VG8  NAH   C2   N1    114.62  3.000
 VG8  NAH   C2   N3    119.38  3.000
 VG8  N1    C2   N3    125.99  3.000
 VG8  HAH   NAH  CAL   116.29  3.000
 VG8  HAH   NAH  C2    113.57  3.000
 VG8  CAL   NAH  C2    129.97  3.000
 VG8  CAQ   CAL  CAP   118.72  3.000
 VG8  CAQ   CAL  NAH   116.77  3.000
 VG8  CAP   CAL  NAH   124.47  3.000
 VG8  HAP   CAP  CAV   119.46  3.000
 VG8  HAP   CAP  CAL   119.80  3.000
 VG8  CAV   CAP  CAL   120.73  3.000
 VG8  HAV   CAV  CBA   120.51  3.000
 VG8  HAV   CAV  CAP   119.26  3.000
 VG8  CBA   CAV  CAP   120.23  3.000
 VG8  HBA   CBA  CAW   119.41  3.000
 VG8  HBA   CBA  CAV   120.67  3.000
 VG8  CAW   CBA  CAV   119.92  3.000
 VG8  HAW   CAW  CAQ   120.61  3.000
 VG8  HAW   CAW  CBA   119.19  3.000
 VG8  CAQ   CAW  CBA   120.19  3.000
 VG8  OAR   CAQ  CAW   124.41  3.000
 VG8  OAR   CAQ  CAL   115.39  3.000
 VG8  CAW   CAQ  CAL   120.19  3.000
 VG8  CAS   OAR  CAQ   118.71  3.000
 VG8  HAS3  CAS  HAS2  108.87  3.000
 VG8  HAS3  CAS  HAS1  109.02  3.000
 VG8  HAS2  CAS  HAS1  108.95  3.000
 VG8  HAS3  CAS  OAR   106.47  3.000
 VG8  HAS2  CAS  OAR   111.78  3.000
 VG8  HAS1  CAS  OAR   111.66  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
 VG8  CONST_01  CAJ   CAO  CAZ  CBB     0.00   0.0  0
 VG8  CONST_02  CAJ   CAN  CAY  CBB     0.00   0.0  0
 VG8  CONST_03  CAN   CAY  CBB  CAZ     0.00   0.0  0
 VG8  CONST_04  CAN   CAJ  CAO  CAZ     0.00   0.0  0
 VG8  CONST_05  CAY   CBB  CAZ  CAO     0.00   0.0  0
 VG8  CONST_06  CAY   CAN  CAJ  CAO     0.00   0.0  0
 VG8  CONST_07  N1    C2   N3   C4      0.00   0.0  0
 VG8  CONST_08  N1    C6   C5   C4      0.00   0.0  0
 VG8  CONST_09  C6    C5   C4   N3      0.00   0.0  0
 VG8  CONST_10  C6    N1   C2   N3      0.00   0.0  0
 VG8  CONST_11  C2    N3   C4   C5      0.00   0.0  0
 VG8  CONST_12  C2    N1   C6   C5      0.00   0.0  0
 VG8  CONST_13  CBA   CAV  CAP  CAL     0.00   0.0  0
 VG8  CONST_14  CBA   CAW  CAQ  CAL     0.00   0.0  0
 VG8  CONST_15  CAW   CAQ  CAL  CAP     0.00   0.0  0
 VG8  CONST_16  CAW   CBA  CAV  CAP     0.00   0.0  0
 VG8  CONST_17  CAQ   CAL  CAP  CAV     0.00   0.0  0
 VG8  CONST_18  CAQ   CAW  CBA  CAV     0.00   0.0  0
 VG8  CONST_19  CAO   CAZ  CBB  NBC   180.00   0.0  0
 VG8  CONST_20  CAX   CAY  CBB  NBC     0.00   0.0  0
 VG8  CONST_21  CAN   CAY  CBB  NBC   180.00   0.0  0
 VG8  CONST_22  CAN   CAM  NAU  CAX     0.00   0.0  0
 VG8  CONST_23  NAE   CAJ  CAO  CAZ   180.00   0.0  0
 VG8  CONST_24  NAE   CAJ  CAN  CAY   180.00   0.0  0
 VG8  CONST_25  NAE   CAJ  CAN  CAM     0.00   0.0  0
 VG8  CONST_26  C2    N3   C4   NAE   180.00   0.0  0
 VG8  CONST_27  C6    C5   C4   NAE   180.00   0.0  0
 VG8  CONST_28  NAH   C2   N3   C4    180.00   0.0  0
 VG8  CONST_29  CL5   C5   C4   N3    180.00   0.0  0
 VG8  CONST_30  N1    C6   C5   CL5   180.00   0.0  0
 VG8  CONST_31  NAH   C2   N1   C6    180.00   0.0  0
 VG8  CONST_32  CAV   CAP  CAL  NAH   180.00   0.0  0
 VG8  CONST_33  CAW   CAQ  CAL  NAH   180.00   0.0  0
 VG8  CONST_34  OAR   CAQ  CAL  CAP   180.00   0.0  0
 VG8  CONST_35  OAR   CAQ  CAW  CBA   180.00   0.0  0
 VG8  CONST_36  OAI   CAM  NAU  CAX   180.00   0.0  0
 VG8  CONST_37  CAN   CAM  NAU  CAT   180.00   0.0  0
 VG8  CONST_38  HAZ   CAZ  CBB  NBC     0.00   0.0  0
 VG8  CONST_39  HAO   CAO  CAZ  CBB   180.00   0.0  0
 VG8  CONST_40  H6    C6   C5   C4    180.00   0.0  0
 VG8  CONST_41  HAV   CAV  CAP  CAL   180.00   0.0  0
 VG8  CONST_42  HAW   CAW  CAQ  CAL   180.00   0.0  0
 VG8  CONST_43  HBA   CBA  CAV  CAP   180.00   0.0  0
 VG8  CONST_44  HAP   CAP  CAV  CBA   180.00   0.0  0
 VG8  CONST_45  OAI   CAM  NAU  CAT     0.00   0.0  0
 VG8  Var_01    CBM   CBN  CBL  CBJ   -62.76  30.0  1
 VG8  Var_02    CBM   CBK  NBI  CBJ   -70.72  30.0  1
 VG8  Var_03    CBK   NBI  CBJ  CBL    38.18  30.0  1
 VG8  Var_04    CBK   CBM  CBN  CBL    31.34  30.0  1
 VG8  Var_05    NBI   CBJ  CBL  CBN    27.07  30.0  1
 VG8  Var_06    NBI   CBK  CBM  CBN    31.57  30.0  1
 VG8  Var_07    NBC   CBD  CBF  CBH   -41.42  30.0  1
 VG8  Var_08    NBC   CBE  CBG  CBH   -32.08  30.0  1
 VG8  Var_09    CBE   NBC  CBD  CBF   -21.34  30.0  1
 VG8  Var_10    CBG   CBE  NBC  CBD    61.60  30.0  1
 VG8  Var_11    CAZ   CBB  NBC  CBD  -137.46  30.0  2
 VG8  Var_12    C4    NAE  CAJ  CAO   -29.85  30.0  2
 VG8  Var_13    N3    C4   NAE  CAJ     1.93  30.0  2
 VG8  Var_14    CAL   NAH  C2   N3     -0.71  30.0  2
 VG8  Var_15    CAP   CAL  NAH  C2    -27.42  30.0  2
 VG8  Var_16    HAX1  CAX  CAY  CBB   -65.53  30.0  1
 VG8  Var_17    HAT1  CAT  NAU  CAX  -175.49  30.0  3
 VG8  Var_18    HAS1  CAS  OAR  CAQ   -59.20  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
 VG8  chir_01  CBH  NBI  CBF  CBG  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
 VG8  plan-1  NBC  0.020
 VG8  plan-1  CBB  0.020
 VG8  plan-1  CAZ  0.020
 VG8  plan-1  CAO  0.020
 VG8  plan-1  CAY  0.020
 VG8  plan-1  CAX  0.020
 VG8  plan-1  NAU  0.020
 VG8  plan-1  CAT  0.020
 VG8  plan-1  CAM  0.020
 VG8  plan-1  OAI  0.020
 VG8  plan-1  CAN  0.020
 VG8  plan-1  CAJ  0.020
 VG8  plan-1  NAE  0.020
 VG8  plan-1  HAZ  0.020
 VG8  plan-1  HAO  0.020
 VG8  plan-2  NAE  0.020
 VG8  plan-2  C4   0.020
 VG8  plan-2  N3   0.020
 VG8  plan-2  C5   0.020
 VG8  plan-2  CL5  0.020
 VG8  plan-2  C6   0.020
 VG8  plan-2  N1   0.020
 VG8  plan-2  C2   0.020
 VG8  plan-2  NAH  0.020
 VG8  plan-2  H6   0.020
 VG8  plan-3  NAH  0.020
 VG8  plan-3  CAL  0.020
 VG8  plan-3  CAP  0.020
 VG8  plan-3  CAV  0.020
 VG8  plan-3  CBA  0.020
 VG8  plan-3  CAW  0.020
 VG8  plan-3  CAQ  0.020
 VG8  plan-3  OAR  0.020
 VG8  plan-3  HAP  0.020
 VG8  plan-3  HAV  0.020
 VG8  plan-3  HBA  0.020
 VG8  plan-3  HAW  0.020

