# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar 23 16:02:08 2022
#   Inital geometry file: a 171 line input string
#   Ligand name: (1S,3R,5Z,7E,22E)-9,10-secoergosta-5,7,10,22-tetraene-1,3-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@H]2C(\CCC[C@]12C)=C\C=C/3C[C@@H](O)C[C@H](O)C/3=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
 V2H  V2H  (1S,3R,5Z,7E,22E)-9,10-secoergosta-5,7,10,22-tetraene-1,3-diol  ligand  74  30  .  2022-09-15  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_V2H
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
 V2H  O30   O  OH1   0  -0.664  -4.4867   2.6137  -0.9997
 V2H  CAN   C  CH1   0  -0.029  -5.2338   2.4971   0.1971
 V2H  CAO   C  CH2   0  -0.489  -6.6706   2.1731  -0.1876
 V2H  CAZ   C  CH1   0   0.072  -6.7965   0.7931  -0.8170
 V2H  OAG   O  OH1   0  -0.674  -8.1631   0.5774  -1.1027
 V2H  CAT   C  C     0   0.067  -4.6542   1.4074   1.0709
 V2H  CAA   C  C2    0  -0.585  -4.0692   1.6912   2.2334
 V2H  CAU   C  C     0   0.099  -4.8292   0.0417   0.5431
 V2H  CAS   C  CH2   0  -0.533  -6.2451  -0.2690   0.1376
 V2H  CAH   C  C1    0  -0.301  -3.8407  -0.8575   0.3940
 V2H  CAI   C  C1    0  -0.363  -2.4334  -0.6400   0.6663
 V2H  CAV   C  C     0   0.157  -1.4651  -1.5696   0.6334
 V2H  CAM   C  CH2   0  -0.506  -1.6692  -3.0345   0.3595
 V2H  CAL   C  CH2   0  -0.434  -0.7421  -3.5436  -0.7505
 V2H  CAR   C  CH2   0  -0.417   0.7205  -3.1567  -0.5284
 V2H  CBC   C  CT    0  -0.061   0.8800  -1.6503  -0.3096
 V2H  CBA   C  CH1   0  -0.246  -0.0244  -1.2553   0.8847
 V2H  CAF   C  CH3   0  -0.677   0.4998  -0.8722  -1.5722
 V2H  CBB   C  CH1   0  -0.172   2.2536  -1.1842   0.2264
 V2H  CAQ   C  CH2   0  -0.424   1.9378   0.1364   0.9738
 V2H  CAP   C  CH2   0  -0.454   0.4210   0.1539   1.2458
 V2H  CAY   C  CH1   0  -0.309   3.4093  -1.0115  -0.7705
 V2H  CAE   C  CH3   0  -0.662   3.7531  -2.2880  -1.5403
 V2H  CAK   C  C1    0  -0.173   4.6349  -0.5177  -0.0556
 V2H  CAJ   C  C1    0  -0.182   5.1699   0.6864  -0.2221
 V2H  CAX   C  CH1   0  -0.273   6.3872   1.2215   0.4710
 V2H  CAD   C  CH3   0  -0.657   5.9681   2.3460   1.4215
 V2H  CAW   C  CH1   0  -0.214   7.4349   1.6811  -0.5629
 V2H  CAB   C  CH3   0  -0.662   8.6575   2.3243   0.0865
 V2H  CAC   C  CH3   0  -0.650   7.8753   0.5201  -1.4498
 V2H  HO30  H  HOH1  0   0.449  -3.5656   2.7634  -0.7644
 V2H  HAN   H  HCH1  0   0.225  -5.2218   3.4429   0.7556
 V2H  HAO   H  HCH2  0   0.238  -7.2861   2.2121   0.7164
 V2H  HAOA  H  HCH2  0   0.250  -7.0501   2.9402  -0.8685
 V2H  HAZ   H  HCH1  0   0.206  -6.2045   0.7658  -1.7413
 V2H  HOAG  H  HOH1  0   0.449  -8.2393  -0.2497  -1.5886
 V2H  HAA   H  H     0   0.244  -3.9838   2.7133   2.5835
 V2H  HAAA  H  H     0   0.246  -3.6699   0.9189   2.8786
 V2H  HAS   H  HCH2  0   0.236  -6.8876  -0.2847   1.0269
 V2H  HASA  H  HCH2  0   0.245  -6.2986  -1.2595  -0.3223
 V2H  HAH   H  H     0   0.233  -4.1279  -1.8272  -0.0012
 V2H  HAI   H  H     0   0.231  -2.1496   0.3772   0.9099
 V2H  HAM   H  HCH2  0   0.232  -1.4406  -3.5846   1.2805
 V2H  HAMA  H  HCH2  0   0.244  -2.7039  -3.2701   0.1108
 V2H  HAL   H  HCH2  0   0.233  -0.8274  -4.6309  -0.8156
 V2H  HALA  H  HCH2  0   0.222  -1.0862  -3.1563  -1.7129
 V2H  HAR   H  HCH2  0   0.212   1.1054  -3.6814   0.3541
 V2H  HARA  H  HCH2  0   0.231   1.3114  -3.5071  -1.3765
 V2H  HBA   H  HCH1  0   0.231   0.2940  -1.9094   1.7123
 V2H  HAF   H  HCH3  0   0.236  -0.5515  -0.9995  -1.8319
 V2H  HAFA  H  HCH3  0   0.231   0.6731   0.1996  -1.4640
 V2H  HAFB  H  HCH3  0   0.228   1.0877  -1.2083  -2.4291
 V2H  HBB   H  HCH1  0   0.210   2.5686  -1.9338   0.9662
 V2H  HAQ   H  HCH2  0   0.229   2.5184   0.2063   1.8942
 V2H  HAQA  H  HCH2  0   0.221   2.2347   0.9984   0.3720
 V2H  HAP   H  HCH2  0   0.220  -0.0700   0.9003   0.6176
 V2H  HAPA  H  HCH2  0   0.233   0.1783   0.4078   2.2787
 V2H  HAY   H  HCH1  0   0.224   3.1245  -0.2409  -1.4965
 V2H  HAE   H  HCH3  0   0.215   3.9062  -3.1315  -0.8635
 V2H  HAEA  H  HCH3  0   0.228   2.9641  -2.5637  -2.2391
 V2H  HAEB  H  HCH3  0   0.232   4.6678  -2.1533  -2.1200
 V2H  HAK   H  H     0   0.218   5.1089  -1.2184   0.6319
 V2H  HAJ   H  H     0   0.217   4.6852   1.3783  -0.9119
 V2H  HAX   H  HCH1  0   0.215   6.8353   0.4160   1.0680
 V2H  HAD   H  HCH3  0   0.229   6.8024   2.7052   2.0243
 V2H  HADA  H  HCH3  0   0.213   5.5650   3.1975   0.8681
 V2H  HADB  H  HCH3  0   0.230   5.1927   1.9997   2.1059
 V2H  HAW   H  HCH1  0   0.206   6.9534   2.4344  -1.2004
 V2H  HAB   H  HCH3  0   0.212   9.1182   1.6456   0.8089
 V2H  HABA  H  HCH3  0   0.226   9.4107   2.5598  -0.6677
 V2H  HABB  H  HCH3  0   0.229   8.4178   3.2521   0.6051
 V2H  HAC   H  HCH3  0   0.230   7.0324   0.0463  -1.9530
 V2H  HACA  H  HCH3  0   0.222   8.5772   0.8568  -2.2147
 V2H  HACB  H  HCH3  0   0.209   8.3766  -0.2487  -0.8560

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
 V2H  O30  CAN   single  1.416  0.020  1.416
 V2H  O30  HO30  single  0.850  0.020  0.980
 V2H  CAN  CAT   single  1.512  0.020  1.512
 V2H  CAN  CAO   single  1.522  0.020  1.522
 V2H  CAN  HAN   single  0.970  0.020  1.090
 V2H  CAO  CAZ   single  1.522  0.020  1.522
 V2H  CAO  HAO   single  0.970  0.020  1.090
 V2H  CAO  HAOA  single  0.970  0.020  1.090
 V2H  OAG  CAZ   single  1.413  0.020  1.413
 V2H  CAZ  CAS   single  1.531  0.020  1.531
 V2H  CAZ  HAZ   single  0.970  0.020  1.090
 V2H  OAG  HOAG  single  0.850  0.020  0.980
 V2H  CAA  CAT   double  1.332  0.020  1.332
 V2H  CAT  CAU   single  1.475  0.020  1.475
 V2H  CAA  HAA   single  0.930  0.020  1.080
 V2H  CAA  HAAA  single  0.930  0.020  1.080
 V2H  CAH  CAU   double  1.345  0.020  1.345
 V2H  CAU  CAS   single  1.505  0.020  1.505
 V2H  CAS  HAS   single  0.970  0.020  1.090
 V2H  CAS  HASA  single  0.970  0.020  1.090
 V2H  CAI  CAH   single  1.450  0.020  1.450
 V2H  CAH  HAH   single  0.930  0.020  1.080
 V2H  CAV  CAI   double  1.343  0.020  1.343
 V2H  CAI  HAI   single  0.930  0.020  1.080
 V2H  CBA  CAV   single  1.496  0.020  1.496
 V2H  CAV  CAM   single  1.504  0.020  1.504
 V2H  CAM  CAL   single  1.533  0.020  1.533
 V2H  CAM  HAM   single  0.970  0.020  1.090
 V2H  CAM  HAMA  single  0.970  0.020  1.090
 V2H  CAR  CAL   single  1.529  0.020  1.529
 V2H  CAL  HAL   single  0.970  0.020  1.090
 V2H  CAL  HALA  single  0.970  0.020  1.090
 V2H  CBC  CAR   single  1.530  0.020  1.530
 V2H  CAR  HAR   single  0.970  0.020  1.090
 V2H  CAR  HARA  single  0.970  0.020  1.090
 V2H  CBB  CBC   single  1.546  0.020  1.546
 V2H  CBA  CBC   single  1.549  0.020  1.549
 V2H  CBC  CAF   single  1.531  0.020  1.531
 V2H  CAP  CBA   single  1.521  0.020  1.521
 V2H  CBA  HBA   single  0.970  0.020  1.090
 V2H  CAF  HAF   single  0.970  0.020  1.090
 V2H  CAF  HAFA  single  0.970  0.020  1.090
 V2H  CAF  HAFB  single  0.970  0.020  1.090
 V2H  CAQ  CBB   single  1.550  0.020  1.550
 V2H  CBB  CAY   single  1.536  0.020  1.536
 V2H  CBB  HBB   single  0.970  0.020  1.090
 V2H  CAQ  CAP   single  1.541  0.020  1.541
 V2H  CAQ  HAQ   single  0.970  0.020  1.090
 V2H  CAQ  HAQA  single  0.970  0.020  1.090
 V2H  CAP  HAP   single  0.970  0.020  1.090
 V2H  CAP  HAPA  single  0.970  0.020  1.090
 V2H  CAK  CAY   single  1.502  0.020  1.502
 V2H  CAY  CAE   single  1.530  0.020  1.530
 V2H  CAY  HAY   single  0.970  0.020  1.090
 V2H  CAE  HAE   single  0.970  0.020  1.090
 V2H  CAE  HAEA  single  0.970  0.020  1.090
 V2H  CAE  HAEB  single  0.970  0.020  1.090
 V2H  CAJ  CAK   double  1.328  0.020  1.328
 V2H  CAK  HAK   single  0.930  0.020  1.080
 V2H  CAX  CAJ   single  1.499  0.020  1.499
 V2H  CAJ  HAJ   single  0.930  0.020  1.080
 V2H  CAW  CAX   single  1.542  0.020  1.542
 V2H  CAD  CAX   single  1.531  0.020  1.531
 V2H  CAX  HAX   single  0.970  0.020  1.090
 V2H  CAD  HAD   single  0.970  0.020  1.090
 V2H  CAD  HADA  single  0.970  0.020  1.090
 V2H  CAD  HADB  single  0.970  0.020  1.090
 V2H  CAB  CAW   single  1.526  0.020  1.526
 V2H  CAC  CAW   single  1.526  0.020  1.526
 V2H  CAW  HAW   single  0.970  0.020  1.090
 V2H  CAB  HAB   single  0.970  0.020  1.090
 V2H  CAB  HABA  single  0.970  0.020  1.090
 V2H  CAB  HABB  single  0.970  0.020  1.090
 V2H  CAC  HAC   single  0.970  0.020  1.090
 V2H  CAC  HACA  single  0.970  0.020  1.090
 V2H  CAC  HACB  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
 V2H  HO30  O30  CAN   108.13  3.000
 V2H  HAN   CAN  CAT   108.81  3.000
 V2H  HAN   CAN  CAO   108.79  3.000
 V2H  CAT   CAN  CAO   110.75  3.000
 V2H  HAN   CAN  O30   110.68  3.000
 V2H  CAO   CAN  O30   107.58  3.000
 V2H  CAT   CAN  O30   110.22  3.000
 V2H  HAOA  CAO  HAO   107.10  3.000
 V2H  HAOA  CAO  CAZ   110.48  3.000
 V2H  HAO   CAO  CAZ   109.11  3.000
 V2H  HAOA  CAO  CAN   109.61  3.000
 V2H  HAO   CAO  CAN   108.33  3.000
 V2H  CAZ   CAO  CAN   112.06  3.000
 V2H  HAZ   CAZ  CAS   108.27  3.000
 V2H  HAZ   CAZ  OAG   110.34  3.000
 V2H  CAS   CAZ  OAG   111.63  3.000
 V2H  HAZ   CAZ  CAO   109.03  3.000
 V2H  CAS   CAZ  CAO   109.96  3.000
 V2H  OAG   CAZ  CAO   107.58  3.000
 V2H  HOAG  OAG  CAZ   108.06  3.000
 V2H  CAU   CAT  CAA   124.19  3.000
 V2H  CAU   CAT  CAN   114.52  3.000
 V2H  CAA   CAT  CAN   121.27  3.000
 V2H  HAAA  CAA  HAA   116.82  3.000
 V2H  HAAA  CAA  CAT   122.01  3.000
 V2H  HAA   CAA  CAT   121.16  3.000
 V2H  CAH   CAU  CAS   121.58  3.000
 V2H  CAS   CAU  CAT   113.53  3.000
 V2H  CAH   CAU  CAT   124.88  3.000
 V2H  HASA  CAS  HAS   107.41  3.000
 V2H  HASA  CAS  CAU   110.26  3.000
 V2H  HAS   CAS  CAU   109.60  3.000
 V2H  HASA  CAS  CAZ   110.40  3.000
 V2H  HAS   CAS  CAZ   107.72  3.000
 V2H  CAU   CAS  CAZ   111.32  3.000
 V2H  HAH   CAH  CAI   117.33  3.000
 V2H  HAH   CAH  CAU   116.30  3.000
 V2H  CAI   CAH  CAU   126.33  3.000
 V2H  HAI   CAI  CAV   117.81  3.000
 V2H  HAI   CAI  CAH   115.92  3.000
 V2H  CAV   CAI  CAH   126.27  3.000
 V2H  CBA   CAV  CAM   111.47  3.000
 V2H  CAM   CAV  CAI   125.51  3.000
 V2H  CBA   CAV  CAI   123.02  3.000
 V2H  HAMA  CAM  HAM   106.32  3.000
 V2H  HAMA  CAM  CAL   109.70  3.000
 V2H  HAM   CAM  CAL   108.38  3.000
 V2H  HAMA  CAM  CAV   112.39  3.000
 V2H  HAM   CAM  CAV   107.89  3.000
 V2H  CAL   CAM  CAV   111.91  3.000
 V2H  HALA  CAL  HAL   105.99  3.000
 V2H  HALA  CAL  CAR   109.84  3.000
 V2H  HAL   CAL  CAR   109.58  3.000
 V2H  HALA  CAL  CAM   109.23  3.000
 V2H  HAL   CAL  CAM   109.05  3.000
 V2H  CAR   CAL  CAM   112.91  3.000
 V2H  HARA  CAR  HAR   106.36  3.000
 V2H  HARA  CAR  CBC   111.76  3.000
 V2H  HAR   CAR  CBC   108.62  3.000
 V2H  HARA  CAR  CAL   108.89  3.000
 V2H  HAR   CAR  CAL   109.37  3.000
 V2H  CBC   CAR  CAL   111.68  3.000
 V2H  CBB   CBC  CAF   110.68  3.000
 V2H  CAF   CBC  CBA   111.17  3.000
 V2H  CBB   CBC  CBA   100.05  3.000
 V2H  CAF   CBC  CAR   110.88  3.000
 V2H  CBA   CBC  CAR   107.48  3.000
 V2H  CBB   CBC  CAR   116.03  3.000
 V2H  HBA   CBA  CAP   106.68  3.000
 V2H  HBA   CBA  CBC   105.01  3.000
 V2H  CAP   CBA  CBC   104.38  3.000
 V2H  HBA   CBA  CAV   106.24  3.000
 V2H  CAP   CBA  CAV   121.10  3.000
 V2H  CBC   CBA  CAV   112.28  3.000
 V2H  HAFB  CAF  HAFA  107.14  3.000
 V2H  HAFB  CAF  HAF   107.23  3.000
 V2H  HAFA  CAF  HAF   106.95  3.000
 V2H  HAFB  CAF  CBC   110.91  3.000
 V2H  HAFA  CAF  CBC   112.21  3.000
 V2H  HAF   CAF  CBC   112.12  3.000
 V2H  HBB   CBB  CAY   107.33  3.000
 V2H  HBB   CBB  CAQ   108.36  3.000
 V2H  CAY   CBB  CAQ   111.74  3.000
 V2H  HBB   CBB  CBC   106.40  3.000
 V2H  CAY   CBB  CBC   118.51  3.000
 V2H  CAQ   CBB  CBC   104.06  3.000
 V2H  HAQA  CAQ  HAQ   105.64  3.000
 V2H  HAQA  CAQ  CAP   110.85  3.000
 V2H  HAQ   CAQ  CAP   111.99  3.000
 V2H  HAQA  CAQ  CBB   110.57  3.000
 V2H  HAQ   CAQ  CBB   110.68  3.000
 V2H  CAP   CAQ  CBB   107.17  3.000
 V2H  HAPA  CAP  HAP   106.58  3.000
 V2H  HAPA  CAP  CAQ   112.88  3.000
 V2H  HAP   CAP  CAQ   110.41  3.000
 V2H  HAPA  CAP  CBA   112.03  3.000
 V2H  HAP   CAP  CBA   111.40  3.000
 V2H  CAQ   CAP  CBA   103.64  3.000
 V2H  HAY   CAY  CAK   107.21  3.000
 V2H  HAY   CAY  CAE   108.16  3.000
 V2H  CAK   CAY  CAE   109.29  3.000
 V2H  HAY   CAY  CBB   108.26  3.000
 V2H  CAE   CAY  CBB   113.70  3.000
 V2H  CAK   CAY  CBB   109.99  3.000
 V2H  HAEB  CAE  HAEA  107.31  3.000
 V2H  HAEB  CAE  HAE   107.87  3.000
 V2H  HAEA  CAE  HAE   107.67  3.000
 V2H  HAEB  CAE  CAY   110.66  3.000
 V2H  HAEA  CAE  CAY   111.79  3.000
 V2H  HAE   CAE  CAY   111.35  3.000
 V2H  HAK   CAK  CAJ   119.12  3.000
 V2H  HAK   CAK  CAY   116.33  3.000
 V2H  CAJ   CAK  CAY   124.54  3.000
 V2H  HAJ   CAJ  CAX   115.27  3.000
 V2H  HAJ   CAJ  CAK   118.38  3.000
 V2H  CAX   CAJ  CAK   126.34  3.000
 V2H  HAX   CAX  CAW   107.81  3.000
 V2H  HAX   CAX  CAD   108.24  3.000
 V2H  CAW   CAX  CAD   112.54  3.000
 V2H  HAX   CAX  CAJ   108.71  3.000
 V2H  CAD   CAX  CAJ   109.08  3.000
 V2H  CAW   CAX  CAJ   110.36  3.000
 V2H  HADB  CAD  HADA  107.64  3.000
 V2H  HADB  CAD  HAD   107.56  3.000
 V2H  HADA  CAD  HAD   107.79  3.000
 V2H  HADB  CAD  CAX   110.55  3.000
 V2H  HADA  CAD  CAX   111.04  3.000
 V2H  HAD   CAD  CAX   112.07  3.000
 V2H  HAW   CAW  CAC   108.12  3.000
 V2H  HAW   CAW  CAB   108.01  3.000
 V2H  CAC   CAW  CAB   109.68  3.000
 V2H  HAW   CAW  CAX   107.21  3.000
 V2H  CAC   CAW  CAX   111.04  3.000
 V2H  CAB   CAW  CAX   112.62  3.000
 V2H  HABB  CAB  HABA  107.27  3.000
 V2H  HABB  CAB  HAB   107.87  3.000
 V2H  HABA  CAB  HAB   107.44  3.000
 V2H  HABB  CAB  CAW   112.64  3.000
 V2H  HABA  CAB  CAW   110.47  3.000
 V2H  HAB   CAB  CAW   110.92  3.000
 V2H  HACB  CAC  HACA  107.62  3.000
 V2H  HACB  CAC  HAC   107.44  3.000
 V2H  HACA  CAC  HAC   107.93  3.000
 V2H  HACB  CAC  CAW   110.59  3.000
 V2H  HACA  CAC  CAW   110.99  3.000
 V2H  HAC   CAC  CAW   112.08  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
 V2H  Var_01  CAS  CAU  CAT  CAN  -50.27  30.0  1
 V2H  Var_02  CAT  CAU  CAS  CAZ   52.34  30.0  1
 V2H  Var_03  CAR  CAL  CAM  CAV   50.12  30.0  1
 V2H  Var_04  CBC  CAR  CAL  CAM  -53.34  30.0  1
 V2H  Var_05  CBA  CAV  CAM  CAL  -52.33  30.0  1
 V2H  Var_06  CBB  CAQ  CAP  CBA   10.26  30.0  1
 V2H  Var_07  CAI  CAH  CAU  CAT   -2.71  30.0  2
 V2H  Var_08  CAV  CAI  CAH  CAU  173.55  30.0  1
 V2H  Var_09  HAA  CAA  CAT  CAN   -0.53  30.0  2
 V2H  Var_10  CAX  CAJ  CAK  CAY  179.84   0.0  2
 V2H  Var_11  HAB  CAB  CAW  CAX   56.24  30.0  3
 V2H  Var_12  HAC  CAC  CAW  CAX   56.26  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
 V2H  chir_01  CAN  O30  CAT  CAO  positiv
 V2H  chir_02  CAZ  OAG  CAS  CAO  positiv
 V2H  chir_03  CBC  CBB  CBA  CAR  positiv
 V2H  chir_04  CBA  CAP  CBC  CAV  positiv
 V2H  chir_05  CBB  CAY  CAQ  CBC  negativ
 V2H  chir_06  CAY  CBB  CAK  CAE  negativ
 V2H  chir_07  CAX  CAD  CAW  CAJ  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
 V2H  plan-1  CAY  0.020
 V2H  plan-1  CAK  0.020
 V2H  plan-1  CAJ  0.020
 V2H  plan-1  CAX  0.020
 V2H  plan-1  HAK  0.020
 V2H  plan-1  HAJ  0.020

