# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 23:41:03 2020
#   Inital geometry file: a 185 line input string
#   Ligand name: (1R,3S,5Z)-5-[(2E)-2-{(1R,3aS,7aR)-1-[(1R,2E,4E)-6-ethyl-6-hydroxy-1-methylocta-2,4-dien-1-yl]-7a-methyloctahydro-4H-inden-4-ylidene}ethylidene]-4-methylidenecyclohexane-1,3-diol (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(O)(CC)/C=C/C=C/[C@@H](C)[C@H]1CC[C@H]2C(/CCC[C@]12C)=C/C=C3/C[C@@H](O)C[C@H](O)C3=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
 EB1  EB1  '(1R,3S,5Z)-5-[(2E)-2-{(1R,3aS,7aR)-1-[(1R,2E,4E)-6-ethyl-6-hydroxy-1-methylocta-2,4-dien-1-yl]-7a-methyloctahydro-4H-inden-4-ylidene}ethylidene]-4-methylidenecyclohexane-1,3-diol (non-preferred name)'  ligand  79  33  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_EB1
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
 EB1  O2    O  OH1   0  -0.670  16.7920  18.3603  33.8875
 EB1  C1    C  CH1   0   0.022  14.3304  18.1835  35.4874
 EB1  C2    C  CH2   0  -0.483  14.9291  17.0865  34.6090
 EB1  C3    C  CH1   0   0.025  15.6659  17.6553  33.4051
 EB1  C4    C  CH2   0  -0.541  14.7404  18.5598  32.5894
 EB1  C5    C  C     0   0.105  14.1223  19.6247  33.4515
 EB1  C6    C  C1    0  -0.305  14.2201  20.9301  33.1498
 EB1  C7    C  C1    0  -0.356  13.7291  22.0337  33.9533
 EB1  C8    C  C     0   0.151  13.7289  23.3304  33.6066
 EB1  C9    C  CH2   0  -0.504  14.2129  23.8883  32.2938
 EB1  C10   C  C     0   0.035  13.4476  19.0851  34.6506
 EB1  C11   C  CH2   0  -0.437  13.1514  24.7592  31.6065
 EB1  C12   C  CH2   0  -0.414  12.5691  25.8214  32.5408
 EB1  C13   C  CT    0  -0.054  12.0560  25.2015  33.8374
 EB1  C14   C  CH1   0  -0.244  13.2141  24.4151  34.4974
 EB1  C15   C  CH2   0  -0.451  12.6989  24.1210  35.9017
 EB1  C16   C  CH2   0  -0.448  11.8817  25.3820  36.2648
 EB1  C17   C  CH1   0  -0.182  11.7659  26.2118  34.9628
 EB1  C18   C  CH3   0  -0.668  10.8686  24.2794  33.5487
 EB1  C19   C  C2    0  -0.584  12.1671  19.3213  34.9290
 EB1  C20   C  CH1   0  -0.307  10.5285  27.1142  34.8540
 EB1  C21   C  CH3   0  -0.650  10.5804  28.1882  35.9506
 EB1  C22   C  C1    0  -0.199   9.2084  26.4100  34.9348
 EB1  C23   C  C1    0  -0.243   8.1383  26.7116  34.1941
 EB1  C24   C  C1    0  -0.226   6.8531  26.0542  34.3506
 EB1  C25   C  C1    0  -0.254   5.7579  26.3669  33.6542
 EB1  C27   C  CT    0   0.210   4.4210  25.6798  33.7276
 EB1  O1    O  OH1   0  -0.665  13.6609  17.5664  36.5569
 EB1  C26   C  CH2   0  -0.470   4.1614  24.9809  35.0694
 EB1  C28   C  CH2   0  -0.437   4.3080  24.6769  32.5593
 EB1  O3    O  OH1   0  -0.685   3.4655  26.7154  33.5257
 EB1  C30   C  CH3   0  -0.676   5.2956  23.5204  32.5835
 EB1  C31   C  CH3   0  -0.655   4.0527  25.9173  36.2652
 EB1  HO2   H  HOH1  0   0.449  17.2370  18.7675  33.1377
 EB1  H1    H  HCH1  0   0.219  15.1561  18.8058  35.8625
 EB1  H21   H  HCH2  0   0.251  15.6073  16.4668  35.2019
 EB1  H22A  H  HCH2  0   0.238  14.1265  16.4359  34.2500
 EB1  H3    H  HCH1  0   0.226  15.9817  16.8190  32.7663
 EB1  H41   H  HCH2  0   0.253  15.2809  19.0033  31.7484
 EB1  H42   H  HCH2  0   0.244  13.9537  17.9304  32.1581
 EB1  H6    H  H     0   0.232  14.7389  21.1770  32.2287
 EB1  H7    H  H     0   0.232  13.3338  21.7700  34.9277
 EB1  H91   H  HCH2  0   0.230  15.0909  24.5143  32.4955
 EB1  H92   H  HCH2  0   0.243  14.5424  23.1072  31.6086
 EB1  H111  H  HCH2  0   0.233  13.5992  25.2418  30.7347
 EB1  H112  H  HCH2  0   0.223  12.3519  24.1207  31.2225
 EB1  H121  H  HCH2  0   0.212  13.3483  26.5551  32.7804
 EB1  H122  H  HCH2  0   0.225  11.7719  26.3685  32.0275
 EB1  H14   H  HCH1  0   0.230  14.0355  25.1425  34.6012
 EB1  H151  H  HCH2  0   0.223  12.0613  23.2339  35.9122
 EB1  H152  H  HCH2  0   0.234  13.5091  23.9341  36.6081
 EB1  H161  H  HCH2  0   0.228  10.9053  25.1095  36.6706
 EB1  H162  H  HCH2  0   0.234  12.3771  25.9633  37.0435
 EB1  H17   H  HCH1  0   0.218  12.6200  26.9024  34.9515
 EB1  H181  H  HCH3  0   0.227  10.3849  23.9220  34.4581
 EB1  H182  H  HCH3  0   0.235  10.1090  24.7957  32.9623
 EB1  H183  H  HCH3  0   0.235  11.1764  23.3961  32.9877
 EB1  H191  H  H     0   0.235  11.6688  18.8863  35.7858
 EB1  H192  H  H     0   0.240  11.5664  19.9582  34.2929
 EB1  H20   H  HCH1  0   0.235  10.5765  27.6345  33.8900
 EB1  H211  H  HCH3  0   0.231   9.7615  28.8986  35.8358
 EB1  H212  H  HCH3  0   0.225  10.4995  27.7471  36.9460
 EB1  H213  H  HCH3  0   0.226  11.5202  28.7427  35.9081
 EB1  H22   H  H     0   0.238   9.1027  25.6376  35.6934
 EB1  H23   H  H     0   0.231   8.2134  27.4852  33.4327
 EB1  H24   H  H     0   0.238   6.8167  25.2619  35.0931
 EB1  H25   H  H     0   0.239   5.8242  27.1566  32.9080
 EB1  HO1   H  HOH1  0   0.454  13.4231  18.2450  37.1967
 EB1  H261  H  HCH2  0   0.228   3.2335  24.4045  34.9779
 EB1  H262  H  HCH2  0   0.227   4.9407  24.2383  35.2530
 EB1  H281  H  HCH2  0   0.221   3.2864  24.2782  32.5535
 EB1  H282  H  HCH2  0   0.228   4.4238  25.2329  31.6241
 EB1  HO3   H  HOH1  0   0.441   2.5902  26.3125  33.5068
 EB1  H301  H  HCH3  0   0.233   5.1571  22.8850  31.7083
 EB1  H302  H  HCH3  0   0.226   6.3263  23.8753  32.5720
 EB1  H303  H  HCH3  0   0.223   5.1726  22.8889  33.4638
 EB1  H311  H  HCH3  0   0.225   3.9027  25.3472  37.1825
 EB1  H312  H  HCH3  0   0.222   4.9549  26.5153  36.3944
 EB1  H313  H  HCH3  0   0.220   3.2128  26.6034  36.1632

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
 EB1  O2   C3    single  1.413  0.020  1.413
 EB1  O2   HO2   single  0.850  0.020  0.980
 EB1  C1   C2    single  1.528  0.020  1.528
 EB1  C1   C10   single  1.514  0.020  1.514
 EB1  C1   O1    single  1.405  0.020  1.405
 EB1  C1   H1    single  0.970  0.020  1.090
 EB1  C2   C3    single  1.522  0.020  1.522
 EB1  C2   H21   single  0.970  0.020  1.090
 EB1  C2   H22A  single  0.970  0.020  1.090
 EB1  C3   C4    single  1.530  0.020  1.530
 EB1  C3   H3    single  0.970  0.020  1.090
 EB1  C4   C5    single  1.503  0.020  1.503
 EB1  C4   H41   single  0.970  0.020  1.090
 EB1  C4   H42   single  0.970  0.020  1.090
 EB1  C5   C6    double  1.343  0.020  1.343
 EB1  C5   C10   single  1.478  0.020  1.478
 EB1  C6   C7    single  1.451  0.020  1.451
 EB1  C6   H6    single  0.930  0.020  1.080
 EB1  C7   C8    double  1.342  0.020  1.342
 EB1  C7   H7    single  0.930  0.020  1.080
 EB1  C8   C9    single  1.506  0.020  1.506
 EB1  C8   C14   single  1.495  0.020  1.495
 EB1  C9   C11   single  1.535  0.020  1.535
 EB1  C9   H91   single  0.970  0.020  1.090
 EB1  C9   H92   single  0.970  0.020  1.090
 EB1  C10  C19   double  1.331  0.020  1.331
 EB1  C11  C12   single  1.530  0.020  1.530
 EB1  C11  H111  single  0.970  0.020  1.090
 EB1  C11  H112  single  0.970  0.020  1.090
 EB1  C12  C13   single  1.526  0.020  1.526
 EB1  C12  H121  single  0.970  0.020  1.090
 EB1  C12  H122  single  0.970  0.020  1.090
 EB1  C13  C14   single  1.548  0.020  1.548
 EB1  C13  C17   single  1.540  0.020  1.540
 EB1  C13  C18   single  1.531  0.020  1.531
 EB1  C14  C15   single  1.524  0.020  1.524
 EB1  C14  H14   single  0.970  0.020  1.090
 EB1  C15  C16   single  1.546  0.020  1.546
 EB1  C15  H151  single  0.970  0.020  1.090
 EB1  C15  H152  single  0.970  0.020  1.090
 EB1  C16  C17   single  1.548  0.020  1.548
 EB1  C16  H161  single  0.970  0.020  1.090
 EB1  C16  H162  single  0.970  0.020  1.090
 EB1  C17  C20   single  1.535  0.020  1.535
 EB1  C17  H17   single  0.970  0.020  1.090
 EB1  C18  H181  single  0.970  0.020  1.090
 EB1  C18  H182  single  0.970  0.020  1.090
 EB1  C18  H183  single  0.970  0.020  1.090
 EB1  C19  H191  single  0.930  0.020  1.080
 EB1  C19  H192  single  0.930  0.020  1.080
 EB1  C20  C21   single  1.536  0.020  1.536
 EB1  C20  C22   single  1.498  0.020  1.498
 EB1  C20  H20   single  0.970  0.020  1.090
 EB1  C21  H211  single  0.970  0.020  1.090
 EB1  C21  H212  single  0.970  0.020  1.090
 EB1  C21  H213  single  0.970  0.020  1.090
 EB1  C22  C23   double  1.336  0.020  1.336
 EB1  C22  H22   single  0.930  0.020  1.080
 EB1  C23  C24   single  1.452  0.020  1.452
 EB1  C23  H23   single  0.930  0.020  1.080
 EB1  C24  C25   double  1.335  0.020  1.335
 EB1  C24  H24   single  0.930  0.020  1.080
 EB1  C25  C27   single  1.505  0.020  1.505
 EB1  C25  H25   single  0.930  0.020  1.080
 EB1  C27  C26   single  1.535  0.020  1.535
 EB1  C27  C28   single  1.544  0.020  1.544
 EB1  C27  O3    single  1.423  0.020  1.423
 EB1  O1   HO1   single  0.850  0.020  0.980
 EB1  C26  C31   single  1.523  0.020  1.523
 EB1  C26  H261  single  0.970  0.020  1.090
 EB1  C26  H262  single  0.970  0.020  1.090
 EB1  C28  C30   single  1.521  0.020  1.521
 EB1  C28  H281  single  0.970  0.020  1.090
 EB1  C28  H282  single  0.970  0.020  1.090
 EB1  O3   HO3   single  0.850  0.020  0.980
 EB1  C30  H301  single  0.970  0.020  1.090
 EB1  C30  H302  single  0.970  0.020  1.090
 EB1  C30  H303  single  0.970  0.020  1.090
 EB1  C31  H311  single  0.970  0.020  1.090
 EB1  C31  H312  single  0.970  0.020  1.090
 EB1  C31  H313  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
 EB1  HO2   O2   C3    108.27  3.000
 EB1  H1    C1   O1    110.29  3.000
 EB1  H1    C1   C10   106.81  3.000
 EB1  O1    C1   C10   113.86  3.000
 EB1  H1    C1   C2    107.95  3.000
 EB1  O1    C1   C2    108.01  3.000
 EB1  C10   C1   C2    109.78  3.000
 EB1  H22A  C2   H21   107.22  3.000
 EB1  H22A  C2   C3    108.54  3.000
 EB1  H21   C2   C3    109.91  3.000
 EB1  H22A  C2   C1    109.16  3.000
 EB1  H21   C2   C1    109.77  3.000
 EB1  C3    C2   C1    112.10  3.000
 EB1  H3    C3   C4    108.29  3.000
 EB1  H3    C3   C2    108.34  3.000
 EB1  C4    C3   C2    110.48  3.000
 EB1  H3    C3   O2    110.43  3.000
 EB1  C4    C3   O2    111.66  3.000
 EB1  C2    C3   O2    107.59  3.000
 EB1  H42   C4   H41   106.56  3.000
 EB1  H42   C4   C5    109.72  3.000
 EB1  H41   C4   C5    110.91  3.000
 EB1  H42   C4   C3    107.73  3.000
 EB1  H41   C4   C3    110.53  3.000
 EB1  C5    C4   C3    111.22  3.000
 EB1  C10   C5   C6    124.76  3.000
 EB1  C10   C5   C4    113.23  3.000
 EB1  C6    C5   C4    121.99  3.000
 EB1  H6    C6   C7    117.30  3.000
 EB1  H6    C6   C5    116.51  3.000
 EB1  C7    C6   C5    126.17  3.000
 EB1  H7    C7   C8    117.85  3.000
 EB1  H7    C7   C6    115.86  3.000
 EB1  C8    C7   C6    126.29  3.000
 EB1  C14   C8   C9    111.17  3.000
 EB1  C14   C8   C7    123.17  3.000
 EB1  C9    C8   C7    125.65  3.000
 EB1  H92   C9   H91   106.41  3.000
 EB1  H92   C9   C11   109.52  3.000
 EB1  H91   C9   C11   108.18  3.000
 EB1  H92   C9   C8    112.31  3.000
 EB1  H91   C9   C8    107.95  3.000
 EB1  C11   C9   C8    112.21  3.000
 EB1  C19   C10  C5    122.95  3.000
 EB1  C19   C10  C1    123.42  3.000
 EB1  C5    C10  C1    113.55  3.000
 EB1  H112  C11  H111  106.12  3.000
 EB1  H112  C11  C12   109.99  3.000
 EB1  H111  C11  C12   109.67  3.000
 EB1  H112  C11  C9    109.37  3.000
 EB1  H111  C11  C9    108.93  3.000
 EB1  C12   C11  C9    112.55  3.000
 EB1  H122  C12  H121  106.59  3.000
 EB1  H122  C12  C13   110.89  3.000
 EB1  H121  C12  C13   108.97  3.000
 EB1  H122  C12  C11   109.74  3.000
 EB1  H121  C12  C11   109.12  3.000
 EB1  C13   C12  C11   111.40  3.000
 EB1  C18   C13  C17   112.76  3.000
 EB1  C18   C13  C14   110.78  3.000
 EB1  C17   C13  C14    99.36  3.000
 EB1  C18   C13  C12   110.20  3.000
 EB1  C17   C13  C12   114.69  3.000
 EB1  C14   C13  C12   108.49  3.000
 EB1  H14   C14  C15   107.01  3.000
 EB1  H14   C14  C13   105.23  3.000
 EB1  C15   C14  C13   103.77  3.000
 EB1  H14   C14  C8    106.16  3.000
 EB1  C15   C14  C8    121.68  3.000
 EB1  C13   C14  C8    111.85  3.000
 EB1  H152  C15  H151  106.75  3.000
 EB1  H152  C15  C16   112.34  3.000
 EB1  H151  C15  C16   110.58  3.000
 EB1  H152  C15  C14   112.24  3.000
 EB1  H151  C15  C14   111.27  3.000
 EB1  C16   C15  C14   103.74  3.000
 EB1  H162  C16  H161  105.89  3.000
 EB1  H162  C16  C17   110.41  3.000
 EB1  H161  C16  C17   112.30  3.000
 EB1  H162  C16  C15   111.24  3.000
 EB1  H161  C16  C15   110.88  3.000
 EB1  C17   C16  C15   106.21  3.000
 EB1  H17   C17  C20   104.86  3.000
 EB1  H17   C17  C16   106.71  3.000
 EB1  C20   C17  C16   115.77  3.000
 EB1  H17   C17  C13   104.98  3.000
 EB1  C20   C17  C13   119.06  3.000
 EB1  C16   C17  C13   104.41  3.000
 EB1  H183  C18  H182  107.68  3.000
 EB1  H183  C18  H181  106.78  3.000
 EB1  H182  C18  H181  107.15  3.000
 EB1  H183  C18  C13   111.46  3.000
 EB1  H182  C18  C13   110.91  3.000
 EB1  H181  C18  C13   112.60  3.000
 EB1  H192  C19  H191  116.50  3.000
 EB1  H192  C19  C10   121.01  3.000
 EB1  H191  C19  C10   122.48  3.000
 EB1  H20   C20  C22   107.99  3.000
 EB1  H20   C20  C21   107.12  3.000
 EB1  C22   C20  C21   108.66  3.000
 EB1  H20   C20  C17   107.81  3.000
 EB1  C22   C20  C17   115.47  3.000
 EB1  C21   C20  C17   109.47  3.000
 EB1  H213  C21  H212  107.73  3.000
 EB1  H213  C21  H211  108.15  3.000
 EB1  H212  C21  H211  107.68  3.000
 EB1  H213  C21  C20   110.87  3.000
 EB1  H212  C21  C20   111.46  3.000
 EB1  H211  C21  C20   110.80  3.000
 EB1  H22   C22  C23   117.97  3.000
 EB1  H22   C22  C20   117.19  3.000
 EB1  C23   C22  C20   124.73  3.000
 EB1  H23   C23  C24   117.29  3.000
 EB1  H23   C23  C22   119.55  3.000
 EB1  C24   C23  C22   123.16  3.000
 EB1  H24   C24  C25   119.99  3.000
 EB1  H24   C24  C23   115.69  3.000
 EB1  C25   C24  C23   124.32  3.000
 EB1  H25   C25  C27   114.75  3.000
 EB1  H25   C25  C24   118.53  3.000
 EB1  C27   C25  C24   126.61  3.000
 EB1  O3    C27  C28   108.43  3.000
 EB1  O3    C27  C26   109.98  3.000
 EB1  C28   C27  C26   110.69  3.000
 EB1  O3    C27  C25   104.90  3.000
 EB1  C28   C27  C25   108.95  3.000
 EB1  C26   C27  C25   113.63  3.000
 EB1  HO1   O1   C1    108.31  3.000
 EB1  H262  C26  H261  105.10  3.000
 EB1  H262  C26  C31   109.70  3.000
 EB1  H261  C26  C31   109.18  3.000
 EB1  H262  C26  C27   109.63  3.000
 EB1  H261  C26  C27   108.03  3.000
 EB1  C31   C26  C27   114.74  3.000
 EB1  H282  C28  H281  106.19  3.000
 EB1  H282  C28  C30   109.35  3.000
 EB1  H281  C28  C30   109.18  3.000
 EB1  H282  C28  C27   108.00  3.000
 EB1  H281  C28  C27   107.96  3.000
 EB1  C30   C28  C27   115.74  3.000
 EB1  HO3   O3   C27   107.96  3.000
 EB1  H303  C30  H302  107.68  3.000
 EB1  H303  C30  H301  107.23  3.000
 EB1  H302  C30  H301  107.54  3.000
 EB1  H303  C30  C28   112.34  3.000
 EB1  H302  C30  C28   111.48  3.000
 EB1  H301  C30  C28   110.36  3.000
 EB1  H313  C31  H312  107.69  3.000
 EB1  H313  C31  H311  107.58  3.000
 EB1  H312  C31  H311  107.52  3.000
 EB1  H313  C31  C26   111.64  3.000
 EB1  H312  C31  C26   111.80  3.000
 EB1  H311  C31  C26   110.42  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
 EB1  Var_01  C4    C5   C10  C1     53.40  30.0  1
 EB1  Var_02  C10   C5   C4   C3    -53.05  30.0  1
 EB1  Var_03  C12   C11  C9   C8     50.62  30.0  1
 EB1  Var_04  C13   C12  C11  C9    -52.94  30.0  1
 EB1  Var_05  C14   C8   C9   C11   -53.01  30.0  1
 EB1  Var_06  C17   C16  C15  C14     9.80  30.0  1
 EB1  Var_07  C7    C6   C5   C4   -176.16  30.0  2
 EB1  Var_08  C8    C7   C6   C5   -174.28  30.0  2
 EB1  Var_09  C9    C8   C7   C6      1.52  30.0  2
 EB1  Var_10  H191  C19  C10  C1      0.52  30.0  2
 EB1  Var_11  C24   C23  C22  C20  -176.57   0.0  2
 EB1  Var_12  C27   C25  C24  C23   176.93   0.0  2
 EB1  Var_13  C25   C24  C23  C22   177.70  30.0  2
 EB1  Var_14  C26   C27  C25  C24    25.66  30.0  3
 EB1  Var_15  C31   C26  C27  C25    65.37  30.0  3
 EB1  Var_16  C30   C28  C27  C25    64.27  30.0  3
 EB1  Var_17  H311  C31  C26  C27  -178.08  30.0  3
 EB1  Var_18  H301  C30  C28  C27  -178.43  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
 EB1  chir_01  C1   C2   C10  O1   negativ
 EB1  chir_02  C3   O2   C4   C2   positiv
 EB1  chir_03  C13  C14  C17  C12  negativ
 EB1  chir_04  C14  C8   C13  C15  negativ
 EB1  chir_05  C17  C13  C16  C20  positiv
 EB1  chir_06  C20  C22  C21  C17  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
 EB1  plan-1  C20  0.020
 EB1  plan-1  C22  0.020
 EB1  plan-1  C23  0.020
 EB1  plan-1  C24  0.020
 EB1  plan-1  H22  0.020
 EB1  plan-1  H23  0.020
 EB1  plan-2  C23  0.020
 EB1  plan-2  C24  0.020
 EB1  plan-2  C25  0.020
 EB1  plan-2  C27  0.020
 EB1  plan-2  H24  0.020
 EB1  plan-2  H25  0.020

