# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jul  7 15:58:27 2020
#   Inital geometry file: a 162 line input string
#   Ligand name: (2beta,7beta,16S,17R,19E,21beta)-21-(beta-D-glucopyranosyloxy)-2,7-dihydro-7,17-cyclosarpagan-17-yl acetate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C\C=C1/[C@@H]2C[C@H]3[C@H]4Nc5ccccc5[C@]46C[C@@H]([C@H]2[C@H]6OC(C)=O)[N@@]3[C@@H]1O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O
#
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
 DH8  DH8  '(2beta,7beta,16S,17R,19E,21beta)-21-(beta-D-glucopyranosyloxy)-2,7-dihydro-7,17-cyclosarpagan-17-yl acetate'  ligand  71  37  .  2021-08-08  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_DH8
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
 DH8  C1    C  CH1    0   0.302   3.1180   0.5505  -0.2284
 DH8  O1    O  O2     0  -0.516   2.2197   1.4619   0.3087
 DH8  C2    C  CH1    0  -0.022   4.5404   1.0819  -0.0786
 DH8  O2    O  OH1    0  -0.668   4.7368   2.2511  -0.8340
 DH8  C3    C  CH1    0  -0.013   5.5033   0.0204  -0.5973
 DH8  O3    O  OH1    0  -0.673   6.8496   0.3665  -0.3762
 DH8  C4    C  CH1    0   0.038   5.2580  -1.3180   0.0962
 DH8  O4    O  OH1    0  -0.672   6.0219  -2.3443  -0.4851
 DH8  C5    C  CH1    0  -0.014   3.7794  -1.6934  -0.0206
 DH8  O5    O  O2     0  -0.484   2.9976  -0.6408   0.4945
 DH8  C6    C  CH2    0  -0.155   3.4343  -2.9434   0.7613
 DH8  O6    O  OH1    0  -0.658   2.0700  -3.2326   0.5675
 DH8  CAA   C  CH3    0  -0.712  -0.0875   5.1843   0.9158
 DH8  CAB   C  CH3    0  -0.772  -6.2175   1.7715  -1.2577
 DH8  OAC   O  O      0  -0.453  -4.8208   2.4021   0.5965
 DH8  CAI   C  CR16   0  -0.263  -4.8093  -3.9353   0.6739
 DH8  CAJ   C  CR16   0  -0.279  -5.1448  -3.3587  -0.5450
 DH8  CAK   C  CR16   0  -0.346  -3.7114  -3.4919   1.4085
 DH8  CAL   C  CR16   0  -0.358  -4.3818  -2.3054  -1.0525
 DH8  CAN   C  CH2    0  -0.478  -0.6648   0.9886   1.6170
 DH8  CAO   C  CH2    0  -0.412  -1.7189  -0.3174  -1.8810
 DH8  NAP   N  NH1    0  -0.678  -1.8317  -1.8401   1.4437
 DH8  OAQ   O  O2     0  -0.463  -4.1489   0.7877  -0.7932
 DH8  CAT   C  C      0   0.559  -5.0103   1.7059  -0.3704
 DH8  CAU   C  C      0   0.151   0.2186   2.7664   0.2230
 DH8  CAV   C  CH1    0  -0.057  -1.1618  -1.1855   0.3298
 DH8  CAW   C  CR6    0   0.333  -2.9535  -2.4523   0.8898
 DH8  CAX   C  CR6    0   0.089  -3.2864  -1.8652  -0.3395
 DH8  CBC   C  CH1    0  -0.327  -1.0664   2.1825   0.7446
 DH8  CBD   C  CH1    0  -0.137  -0.1455  -0.1010   0.6669
 DH8  CBF   C  CR15   0  -0.129  -0.9152   0.8910  -1.4046
 DH8  CBG   C  CH1   -1   0.133   1.0568   1.6918  -0.4533
 DH8  CBH   C  CR15   0   0.106  -2.9308   0.6108  -0.0643
 DH8  CBI   C  CR15   0  -0.269  -1.8786   1.6633  -0.4597
 DH8  NBJ   N  NT     0  -0.433   0.2678   0.4837  -0.6306
 DH8  CBK   C  CR5    0  -0.179  -2.3358  -0.7254  -0.5545
 DH8  H1    H  HCH1   0   0.195   2.9096   0.3730  -1.2980
 DH8  H2    H  HCH1   0   0.222   4.7379   1.2544   0.9904
 DH8  HO2   H  HOH1   0   0.455   4.2616   2.9712  -0.4080
 DH8  H3    H  HCH1   0   0.216   5.3079  -0.1210  -1.6731
 DH8  HO3   H  HOH1   0   0.457   7.0783   1.0986  -0.9571
 DH8  H4    H  HCH1   0   0.211   5.4990  -1.2002   1.1651
 DH8  HO4   H  HOH1   0   0.454   6.9506  -2.0961  -0.4292
 DH8  H5    H  HCH1   0   0.221   3.5409  -1.8575  -1.0847
 DH8  H6    H  HCH2   0   0.210   4.0760  -3.7601   0.4134
 DH8  H6A   H  HCH2   0   0.197   3.6703  -2.7754   1.8212
 DH8  HO6   H  HOH1   0   0.455   1.8541  -4.0096   1.0901
 DH8  HAA   H  HCH3   0   0.240  -0.2416   5.9825   0.1866
 DH8  HAAA  H  HCH3   0   0.239  -1.0580   4.9157   1.3287
 DH8  HAAB  H  HCH3   0   0.240   0.5110   5.6147   1.7218
 DH8  HAB   H  HCH3   0   0.276  -5.9489   2.2510  -2.2009
 DH8  HABA  H  HCH3   0   0.266  -6.5911   0.7761  -1.4935
 DH8  HABB  H  HCH3   0   0.262  -7.0048   2.3541  -0.7879
 DH8  HAH   H  H      0   0.229   1.5910   4.2733  -0.1492
 DH8  HAJ   H  HCR6   0   0.245  -5.9978  -3.7264  -1.1002
 DH8  HAK   H  HCR6   0   0.252  -3.4550  -3.9541   2.3539
 DH8  HAL   H  HCR6   0   0.238  -4.6418  -1.8491  -1.9995
 DH8  HAN   H  HCH2   0   0.252   0.1125   1.2854   2.3231
 DH8  HANA  H  HCH2   0   0.253  -1.4929   0.6166   2.2209
 DH8  HAO   H  HCH2   0   0.252  -2.4620  -0.0198  -2.6231
 DH8  HAOA  H  HCH2   0   0.248  -1.0919  -1.0933  -2.3215
 DH8  HNAP  H  HNH1   0   0.369  -1.2483  -2.4295   2.0207
 DH8  HAV   H  HCH1   0   0.252  -0.6151  -1.9367  -0.2614
 DH8  HBC   H  HCH1   0   0.254  -1.6535   2.9049   1.3109
 DH8  HBD   H  HCH1   0   0.279   0.7199  -0.6006   1.0972
 DH8  HBF   H  HCR5   0   0.261  -0.5760   1.5029  -2.2435
 DH8  HBG   H  HCH1   0   0.247   1.3497   2.0263  -1.4588
 DH8  HBH   H  HCR5   0   0.267  -3.1626   0.6023   1.0012
 DH8  HBI   H  HCR5   0   0.269  -2.3431   2.5036  -0.9782
 DH8  HAI   H  HCR6   0   0.250  -5.4059  -4.7516   1.0617
 DH8  CAH   C  C1     0  -0.322   0.6258   4.0305   0.2909

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
 DH8  C1   O1    single    1.388  0.020  1.388
 DH8  C1   C2    single    1.526  0.020  1.526
 DH8  C1   O5    single    1.399  0.020  1.399
 DH8  O1   CBG   single    1.409  0.020  1.409
 DH8  C2   O2    single    1.406  0.020  1.406
 DH8  C2   C3    single    1.524  0.020  1.524
 DH8  C3   O3    single    1.408  0.020  1.408
 DH8  C3   C4    single    1.527  0.020  1.527
 DH8  C4   O4    single    1.405  0.020  1.405
 DH8  C4   C5    single    1.530  0.020  1.530
 DH8  C5   O5    single    1.409  0.020  1.409
 DH8  C5   C6    single    1.514  0.020  1.514
 DH8  C6   O6    single    1.408  0.020  1.408
 DH8  CAA  CAH   single    1.493  0.020  1.493
 DH8  CAB  CAT   single    1.500  0.020  1.500
 DH8  OAC  CAT   double    1.206  0.020  1.206
 DH8  CAH  CAU   double    1.330  0.020  1.330
 DH8  CAI  CAJ   aromatic  1.390  0.020  1.390
 DH8  CAI  CAK   aromatic  1.393  0.020  1.393
 DH8  CAJ  CAL   aromatic  1.396  0.020  1.396
 DH8  CAK  CAW   aromatic  1.387  0.020  1.387
 DH8  CAL  CAX   aromatic  1.379  0.020  1.379
 DH8  CAN  CBC   single    1.532  0.020  1.532
 DH8  CAN  CBD   single    1.536  0.020  1.536
 DH8  CAO  CBF   single    1.527  0.020  1.527
 DH8  CAO  CBK   single    1.519  0.020  1.519
 DH8  NAP  CAV   single    1.455  0.020  1.455
 DH8  NAP  CAW   single    1.393  0.020  1.393
 DH8  OAQ  CAT   single    1.328  0.020  1.328
 DH8  OAQ  CBH   single    1.431  0.020  1.431
 DH8  CAU  CBC   single    1.505  0.020  1.505
 DH8  CAU  CBG   single    1.521  0.020  1.521
 DH8  CAV  CBD   single    1.524  0.020  1.524
 DH8  CAV  CBK   single    1.540  0.020  1.540
 DH8  CAW  CAX   aromatic  1.402  0.020  1.402
 DH8  CAX  CBK   single    1.500  0.020  1.500
 DH8  CBC  CBI   single    1.543  0.020  1.543
 DH8  CBD  NBJ   single    1.482  0.020  1.482
 DH8  CBF  CBI   single    1.555  0.020  1.555
 DH8  CBF  NBJ   single    1.471  0.020  1.471
 DH8  CBG  NBJ   single    1.454  0.020  1.454
 DH8  CBH  CBI   single    1.540  0.020  1.540
 DH8  CBH  CBK   single    1.543  0.020  1.543
 DH8  C1   H1    single    0.970  0.020  1.090
 DH8  C2   H2    single    0.970  0.020  1.090
 DH8  O2   HO2   single    0.850  0.020  0.980
 DH8  C3   H3    single    0.970  0.020  1.090
 DH8  O3   HO3   single    0.850  0.020  0.980
 DH8  C4   H4    single    0.970  0.020  1.090
 DH8  O4   HO4   single    0.850  0.020  0.980
 DH8  C5   H5    single    0.970  0.020  1.090
 DH8  C6   H6    single    0.970  0.020  1.090
 DH8  C6   H6A   single    0.970  0.020  1.090
 DH8  O6   HO6   single    0.850  0.020  0.980
 DH8  CAA  HAA   single    0.970  0.020  1.090
 DH8  CAA  HAAA  single    0.970  0.020  1.090
 DH8  CAA  HAAB  single    0.970  0.020  1.090
 DH8  CAB  HAB   single    0.970  0.020  1.090
 DH8  CAB  HABA  single    0.970  0.020  1.090
 DH8  CAB  HABB  single    0.970  0.020  1.090
 DH8  CAH  HAH   single    0.930  0.020  1.080
 DH8  CAI  HAI   single    0.930  0.020  1.080
 DH8  CAJ  HAJ   single    0.930  0.020  1.080
 DH8  CAK  HAK   single    0.930  0.020  1.080
 DH8  CAL  HAL   single    0.930  0.020  1.080
 DH8  CAN  HAN   single    0.970  0.020  1.090
 DH8  CAN  HANA  single    0.970  0.020  1.090
 DH8  CAO  HAO   single    0.970  0.020  1.090
 DH8  CAO  HAOA  single    0.970  0.020  1.090
 DH8  NAP  HNAP  single    0.890  0.020  1.040
 DH8  CAV  HAV   single    0.970  0.020  1.090
 DH8  CBC  HBC   single    0.970  0.020  1.090
 DH8  CBD  HBD   single    0.970  0.020  1.090
 DH8  CBF  HBF   single    0.970  0.020  1.090
 DH8  CBG  HBG   single    0.970  0.020  1.090
 DH8  CBH  HBH   single    0.970  0.020  1.090
 DH8  CBI  HBI   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
 DH8  H1    C1   O5    110.34  3.000
 DH8  H1    C1   C2    109.09  3.000
 DH8  O5    C1   C2    109.03  3.000
 DH8  H1    C1   O1    111.00  3.000
 DH8  O5    C1   O1    107.67  3.000
 DH8  C2    C1   O1    109.67  3.000
 DH8  CBG   O1   C1    115.59  3.000
 DH8  H2    C2   C3    109.05  3.000
 DH8  H2    C2   O2    111.50  3.000
 DH8  C3    C2   O2    107.95  3.000
 DH8  H2    C2   C1    108.49  3.000
 DH8  C3    C2   C1    108.24  3.000
 DH8  O2    C2   C1    111.54  3.000
 DH8  HO2   O2   C2    108.39  3.000
 DH8  H3    C3   C4    107.59  3.000
 DH8  H3    C3   O3    110.75  3.000
 DH8  C4    C3   O3    107.32  3.000
 DH8  H3    C3   C2    108.03  3.000
 DH8  C4    C3   C2    110.75  3.000
 DH8  O3    C3   C2    112.31  3.000
 DH8  HO3   O3   C3    108.64  3.000
 DH8  H4    C4   C5    108.15  3.000
 DH8  H4    C4   O4    111.12  3.000
 DH8  C5    C4   O4    108.33  3.000
 DH8  H4    C4   C3    108.16  3.000
 DH8  C5    C4   C3    109.61  3.000
 DH8  O4    C4   C3    111.40  3.000
 DH8  HO4   O4   C4    108.18  3.000
 DH8  H5    C5   C6    109.04  3.000
 DH8  H5    C5   O5    110.12  3.000
 DH8  C6    C5   O5    107.55  3.000
 DH8  H5    C5   C4    108.61  3.000
 DH8  C6    C5   C4    112.54  3.000
 DH8  O5    C5   C4    108.97  3.000
 DH8  C5    O5   C1    113.56  3.000
 DH8  H6A   C6   H6    107.13  3.000
 DH8  H6A   C6   O6    111.86  3.000
 DH8  H6    C6   O6    111.76  3.000
 DH8  H6A   C6   C5    108.84  3.000
 DH8  H6    C6   C5    108.54  3.000
 DH8  O6    C6   C5    108.62  3.000
 DH8  HO6   O6   C6    107.99  3.000
 DH8  HAAB  CAA  HAAA  107.81  3.000
 DH8  HAAB  CAA  HAA   106.38  3.000
 DH8  HAAA  CAA  HAA   107.93  3.000
 DH8  HAAB  CAA  CAH   110.58  3.000
 DH8  HAAA  CAA  CAH   113.21  3.000
 DH8  HAA   CAA  CAH   110.65  3.000
 DH8  HABB  CAB  HABA  109.59  3.000
 DH8  HABB  CAB  HAB   108.44  3.000
 DH8  HABA  CAB  HAB   107.38  3.000
 DH8  HABB  CAB  CAT   110.55  3.000
 DH8  HABA  CAB  CAT   111.37  3.000
 DH8  HAB   CAB  CAT   109.42  3.000
 DH8  HAI   CAI  CAK   119.02  3.000
 DH8  HAI   CAI  CAJ   119.59  3.000
 DH8  CAK   CAI  CAJ   121.38  3.000
 DH8  HAJ   CAJ  CAL   120.05  3.000
 DH8  HAJ   CAJ  CAI   119.96  3.000
 DH8  CAL   CAJ  CAI   119.99  3.000
 DH8  HAK   CAK  CAW   121.12  3.000
 DH8  HAK   CAK  CAI   120.72  3.000
 DH8  CAW   CAK  CAI   118.15  3.000
 DH8  HAL   CAL  CAX   120.55  3.000
 DH8  HAL   CAL  CAJ   120.31  3.000
 DH8  CAX   CAL  CAJ   119.14  3.000
 DH8  HANA  CAN  HAN   105.98  3.000
 DH8  HANA  CAN  CBD   110.94  3.000
 DH8  HAN   CAN  CBD   110.63  3.000
 DH8  HANA  CAN  CBC   112.47  3.000
 DH8  HAN   CAN  CBC   110.07  3.000
 DH8  CBD   CAN  CBC   106.81  3.000
 DH8  HAOA  CAO  HAO   108.11  3.000
 DH8  HAOA  CAO  CBK   113.28  3.000
 DH8  HAO   CAO  CBK   112.99  3.000
 DH8  HAOA  CAO  CBF   112.73  3.000
 DH8  HAO   CAO  CBF   110.77  3.000
 DH8  CBK   CAO  CBF    98.85  3.000
 DH8  HNAP  NAP  CAW   115.83  3.000
 DH8  HNAP  NAP  CAV   115.71  3.000
 DH8  CAW   NAP  CAV   105.31  3.000
 DH8  CBH   OAQ  CAT   118.39  3.000
 DH8  OAQ   CAT  OAC   123.52  3.000
 DH8  OAQ   CAT  CAB   111.34  3.000
 DH8  OAC   CAT  CAB   125.13  3.000
 DH8  CBG   CAU  CBC   110.51  3.000
 DH8  CBG   CAU  CAH   121.70  3.000
 DH8  CBC   CAU  CAH   127.78  3.000
 DH8  HAV   CAV  CBK   105.90  3.000
 DH8  HAV   CAV  CBD   105.85  3.000
 DH8  CBK   CAV  CBD   115.01  3.000
 DH8  HAV   CAV  NAP   109.43  3.000
 DH8  CBK   CAV  NAP   102.89  3.000
 DH8  CBD   CAV  NAP   117.24  3.000
 DH8  CAX   CAW  NAP   110.84  3.000
 DH8  CAX   CAW  CAK   120.78  3.000
 DH8  NAP   CAW  CAK   128.37  3.000
 DH8  CBK   CAX  CAW   107.06  3.000
 DH8  CBK   CAX  CAL   132.22  3.000
 DH8  CAW   CAX  CAL   120.54  3.000
 DH8  HBC   CBC  CBI   110.19  3.000
 DH8  HBC   CBC  CAU   112.52  3.000
 DH8  CBI   CBC  CAU   108.03  3.000
 DH8  HBC   CBC  CAN   111.22  3.000
 DH8  CBI   CBC  CAN   108.68  3.000
 DH8  CAU   CBC  CAN   106.02  3.000
 DH8  HBD   CBD  NBJ   107.80  3.000
 DH8  HBD   CBD  CAV   106.92  3.000
 DH8  NBJ   CBD  CAV   105.85  3.000
 DH8  HBD   CBD  CAN   110.49  3.000
 DH8  NBJ   CBD  CAN   110.85  3.000
 DH8  CAV   CBD  CAN   114.59  3.000
 DH8  HBF   CBF  NBJ   108.02  3.000
 DH8  HBF   CBF  CBI   112.39  3.000
 DH8  NBJ   CBF  CBI   108.42  3.000
 DH8  HBF   CBF  CAO   111.53  3.000
 DH8  NBJ   CBF  CAO   111.61  3.000
 DH8  CBI   CBF  CAO   104.86  3.000
 DH8  HBG   CBG  NBJ   106.61  3.000
 DH8  HBG   CBG  CAU   109.78  3.000
 DH8  NBJ   CBG  CAU   110.01  3.000
 DH8  HBG   CBG  O1    108.92  3.000
 DH8  NBJ   CBG  O1    112.23  3.000
 DH8  CAU   CBG  O1    109.24  3.000
 DH8  HBH   CBH  CBK   112.69  3.000
 DH8  HBH   CBH  CBI   113.67  3.000
 DH8  CBK   CBH  CBI   104.29  3.000
 DH8  HBH   CBH  OAQ   108.53  3.000
 DH8  CBK   CBH  OAQ   105.88  3.000
 DH8  CBI   CBH  OAQ   111.50  3.000
 DH8  HBI   CBI  CBH   110.95  3.000
 DH8  HBI   CBI  CBF   110.95  3.000
 DH8  CBH   CBI  CBF   103.89  3.000
 DH8  HBI   CBI  CBC   109.62  3.000
 DH8  CBH   CBI  CBC   112.91  3.000
 DH8  CBF   CBI  CBC   108.38  3.000
 DH8  CBG   NBJ  CBF   105.70  3.000
 DH8  CBG   NBJ  CBD   111.86  3.000
 DH8  CBF   NBJ  CBD   110.22  3.000
 DH8  CBH   CBK  CAX   111.61  3.000
 DH8  CBH   CBK  CAV   111.73  3.000
 DH8  CAX   CBK  CAV   100.01  3.000
 DH8  CBH   CBK  CAO   101.63  3.000
 DH8  CAX   CBK  CAO   125.94  3.000
 DH8  CAV   CBK  CAO   105.79  3.000
 DH8  HAH   CAH  CAU   117.58  3.000
 DH8  HAH   CAH  CAA   114.86  3.000
 DH8  CAU   CAH  CAA   127.55  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
 DH8  CONST_01  CAX  CAL  CAJ  CAI     0.00   0.0  0
 DH8  CONST_02  CAX  CAW  CAK  CAI     0.00   0.0  0
 DH8  CONST_03  CAW  CAK  CAI  CAJ     0.00   0.0  0
 DH8  CONST_04  CAW  CAX  CAL  CAJ     0.00   0.0  0
 DH8  CONST_05  CAL  CAJ  CAI  CAK     0.00   0.0  0
 DH8  CONST_06  CAL  CAX  CAW  CAK     0.00   0.0  0
 DH8  CONST_07  HAL  CAL  CAJ  CAI   180.00   0.0  0
 DH8  CONST_08  HAK  CAK  CAI  CAJ   180.00   0.0  0
 DH8  CONST_09  HAJ  CAJ  CAI  CAK   180.00   0.0  0
 DH8  CONST_10  HAI  CAI  CAJ  CAL   180.00   0.0  0
 DH8  Var_01    CAV  NAP  CAW  CAK   160.06  30.0  1
 DH8  Var_02    CBC  CAU  CAH  CAA     0.67  30.0  2
 DH8  Var_03    HAA  CAA  CAH  CAU  -122.86  30.0  3
 DH8  Var_04    HAB  CAB  CAT  OAC   105.72  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
 DH8  chir_01  C1   O1   C2   O5   negativ
 DH8  chir_02  C2   O2   C1   C3   negativ
 DH8  chir_03  C3   O3   C2   C4   positiv
 DH8  chir_04  C4   O4   C5   C3   positiv
 DH8  chir_05  C5   O5   C4   C6   negativ
 DH8  chir_06  CAV  NAP  CBD  CBK  positiv
 DH8  chir_07  CBC  CBI  CAU  CAN  positiv
 DH8  chir_08  CBD  NBJ  CAV  CAN  positiv
 DH8  chir_09  CBF  NBJ  CAO  CBI  negativ
 DH8  chir_10  CBG  O1   NBJ  CAU  negativ
 DH8  chir_11  CBH  OAQ  CBI  CBK  positiv
 DH8  chir_12  CBI  CBC  CBF  CBH  negativ
 DH8  chir_13  NBJ  CBG  CBF  CBD  positiv
 DH8  chir_14  CBK  CAX  CAV  CAO  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
 DH8  plan-1  CAB  0.020
 DH8  plan-1  OAC  0.020
 DH8  plan-1  OAQ  0.020
 DH8  plan-1  CAT  0.020
 DH8  plan-2  CAI  0.020
 DH8  plan-2  CAJ  0.020
 DH8  plan-2  CAK  0.020
 DH8  plan-2  CAL  0.020
 DH8  plan-2  NAP  0.020
 DH8  plan-2  CAW  0.020
 DH8  plan-2  CAX  0.020
 DH8  plan-2  CBK  0.020
 DH8  plan-2  HAJ  0.020
 DH8  plan-2  HAK  0.020
 DH8  plan-2  HAL  0.020
 DH8  plan-2  HAI  0.020

