# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  6 06:10:25 2022
#   Inital geometry file: a 278 line input string
#   Ligand name: N-{(2S,3R,4E)-3-hydroxy-1-[(3-O-sulfo-beta-D-galactopyranosyl)oxy]octadec-4-en-2-yl}hexadecanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[S](O)(=O)=O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC
#
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
 ZKM  ZKM  N-{(2S,3R,4E)-3-hydroxy-1-[(3-O-sulfo-beta-D-galactopyranosyl)oxy]octadec-4-en-2-yl}hexadecanamide  ligand  129  53  .  2022-04-11  2022-04-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_ZKM
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
 ZKM  C02  C  CH1    0   0.004  20.6769   6.4734  14.0969
 ZKM  C03  C  CH1    0  -0.017  21.3884   5.2006  13.6572
 ZKM  C09  C  CH1    0  -0.050  22.8538   5.5216  13.2886
 ZKM  C11  C  CH1    0   0.020  23.4595   6.5154  14.3164
 ZKM  C12  C  CH2    0  -0.162  23.8701   7.8962  13.8011
 ZKM  C15  C  CH1    0   0.277  21.3281   6.9500  15.3963
 ZKM  C18  C  CH1    0  -0.134  22.2442   8.9267  17.6383
 ZKM  C21  C  CH2    0  -0.644  24.8338   7.5892  17.9041
 ZKM  C22  C  CH2    0  -0.417  26.1158   6.9563  18.4236
 ZKM  C23  C  CH2    0  -0.488  26.4168   7.2248  19.8944
 ZKM  C24  C  CH2    0  -0.460  26.6040   8.6994  20.2404
 ZKM  C25  C  CH2    0  -0.415  27.1811   8.8914  21.6382
 ZKM  C26  C  CH2    0  -0.414  27.3963  10.3486  22.0264
 ZKM  C27  C  CH2    0  -0.377  28.1407  10.5002  23.3475
 ZKM  C28  C  CH2    0  -0.374  28.3695  11.9477  23.7619
 ZKM  C29  C  CH2    0  -0.416  29.2204  12.0784  25.0185
 ZKM  C30  C  CH2    0  -0.457  29.4632  13.5203  25.4469
 ZKM  C31  C  CH2    0  -0.445  30.4359  13.6316  26.6157
 ZKM  C32  C  CH2    0  -0.444  30.6336  15.0473  27.1502
 ZKM  C33  C  CH2    0  -0.443  31.1843  16.0400  26.1320
 ZKM  C34  C  CH2    0  -0.399  31.5415  17.3856  26.7507
 ZKM  C35  C  CH3    0  -0.653  32.0266  18.3996  25.7251
 ZKM  C37  C  CH1    0   0.013  22.2203  10.0523  18.6841
 ZKM  C39  C  C1     0  -0.328  22.4110  11.4107  18.0743
 ZKM  C40  C  C1     0  -0.136  23.5865  12.0310  18.0947
 ZKM  C41  C  CH2    0  -0.489  23.9097  13.3598  17.4924
 ZKM  C42  C  CH2    0  -0.443  24.6144  14.2796  18.4921
 ZKM  C43  C  CH2    0  -0.426  23.7127  14.7288  19.6345
 ZKM  C44  C  CH2    0  -0.394  24.4513  15.4647  20.7487
 ZKM  C45  C  CH2    0  -0.432  25.3077  14.5423  21.6129
 ZKM  C46  C  CH2    0  -0.448  25.9814  15.2406  22.7893
 ZKM  C47  C  CH2    0  -0.416  27.0703  16.2296  22.3838
 ZKM  C48  C  CH2    0  -0.453  27.8720  16.7688  23.5656
 ZKM  C49  C  CH2    0  -0.381  27.0779  17.6565  24.5168
 ZKM  C50  C  CH2    0  -0.437  27.8802  18.0751  25.7414
 ZKM  C51  C  CH2    0  -0.422  27.1128  19.0131  26.6665
 ZKM  C52  C  CH2    0  -0.381  27.8821  19.4188  27.9220
 ZKM  C53  C  CH3    0  -0.653  28.1081  18.2737  28.9007
 ZKM  N19  N  NH1    0  -0.696  22.4191   7.6425  18.2830
 ZKM  O01  O  OH1    0  -0.668  19.3140   6.2839  14.3774
 ZKM  O04  O  OC2    0  -0.537  20.6478   4.6947  12.5567
 ZKM  O10  O  OH1    0  -0.667  22.9724   6.0369  11.9928
 ZKM  O13  O  OH1    0  -0.665  22.8705   8.7233  13.2688
 ZKM  O14  O  O2     0  -0.551  22.6627   6.5618  15.4942
 ZKM  O16  O  O2     0  -0.472  21.1663   8.3381  15.4887
 ZKM  O36  O  O      0  -0.354  23.5759   5.8665  19.0055
 ZKM  O38  O  OH1    0  -0.629  21.0026   9.9366  19.3876
 ZKM  S05  S  S      0   1.533  20.9884   3.1990  11.9552
 ZKM  H1   H  HCH1   0   0.248  20.8156   7.2281  13.3128
 ZKM  H2   H  HCH1   0   0.231  21.3718   4.4770  14.4806
 ZKM  H3   H  HCH1   0   0.272  23.4238   4.5883  13.3698
 ZKM  H4   H  HCH1   0   0.266  24.3997   6.0849  14.6717
 ZKM  H5   H  HCH2   0   0.255  24.3923   8.3923  14.6311
 ZKM  H6   H  HCH2   0   0.160  24.6185   7.7465  13.0214
 ZKM  H7   H  HCH1   0   0.168  20.8195   6.4624  16.2376
 ZKM  H8   H  HCH2   0   0.266  20.6747   9.9447  16.5640
 ZKM  H9   H  HCH2   0   0.243  20.1610   8.4278  17.2931
 ZKM  H10  H  HCH1   0   0.280  23.0961   9.1142  16.9843
 ZKM  H11  H  HCH2   0   0.256  24.7938   7.4939  16.8143
 ZKM  H12  H  HCH2   0   0.298  24.8440   8.6642  18.0962
 ZKM  H13  H  HCH2   0   0.268  26.0909   5.8796  18.2455
 ZKM  H14  H  HCH2   0   0.230  26.9443   7.3430  17.8236
 ZKM  H15  H  HCH2   0   0.245  25.6335   6.7962  20.5252
 ZKM  H16  H  HCH2   0   0.226  27.3355   6.6892  20.1543
 ZKM  H17  H  HCH2   0   0.231  27.2766   9.1628  19.5095
 ZKM  H18  H  HCH2   0   0.246  25.6529   9.2386  20.1606
 ZKM  H19  H  HCH2   0   0.210  26.5266   8.4107  22.3736
 ZKM  H20  H  HCH2   0   0.232  28.1385   8.3613  21.6961
 ZKM  H21  H  HCH2   0   0.239  27.9620  10.8541  21.2357
 ZKM  H22  H  HCH2   0   0.207  26.4304  10.8634  22.0839
 ZKM  H23  H  HCH2   0   0.188  27.5919   9.9780  24.1389
 ZKM  H24  H  HCH2   0   0.136  29.1090   9.9933  23.2678
 ZKM  H25  H  HCH2   0   0.162  28.8545  12.4875  22.9409
 ZKM  H26  H  HCH2   0   0.192  27.4029  12.4403  23.9157
 ZKM  H27  H  HCH2   0   0.201  28.7480  11.5287  25.8399
 ZKM  H28  H  HCH2   0   0.218  30.1864  11.5902  24.8462
 ZKM  H29  H  HCH2   0   0.216  29.8437  14.0855  24.5899
 ZKM  H30  H  HCH2   0   0.257  28.5113  13.9906  25.7171
 ZKM  H31  H  HCH2   0   0.238  30.0835  12.9929  27.4322
 ZKM  H32  H  HCH2   0   0.237  31.4056  13.2220  26.3121
 ZKM  H33  H  HCH2   0   0.148  31.3118  15.0062  28.0088
 ZKM  H34  H  HCH2   0   0.263  29.6806  15.4256  27.5383
 ZKM  H35  H  HCH2   0   0.196  30.4526  16.1966  25.3322
 ZKM  H36  H  HCH2   0   0.238  32.0739  15.6176  25.6504
 ZKM  H37  H  HCH2   0   0.262  32.3096  17.2367  27.5160
 ZKM  H38  H  HCH2   0   0.191  30.6693  17.7874  27.2758
 ZKM  H39  H  HCH3   0   0.202  32.2826  19.3519  26.1909
 ZKM  H40  H  HCH3   0   0.171  32.9140  18.0401  25.2007
 ZKM  H41  H  HCH3   0   0.254  31.2582  18.5938  24.9740
 ZKM  H42  H  HCH1   0   0.216  23.0754   9.8665  19.3528
 ZKM  H43  H  H      0   0.210  21.5543  11.8744  17.5904
 ZKM  H44  H  H      0   0.231  24.4175  11.5391  18.6019
 ZKM  H45  H  HCH2   0   0.249  24.5734  13.2049  16.6352
 ZKM  H46  H  HCH2   0   0.249  23.0042  13.8354  17.1050
 ZKM  H47  H  HCH2   0   0.257  25.4958  13.7569  18.8777
 ZKM  H48  H  HCH2   0   0.172  24.9928  15.1602  17.9656
 ZKM  H49  H  HCH2   0   0.211  22.9279  15.3711  19.2231
 ZKM  H50  H  HCH2   0   0.210  23.1955  13.8631  20.0625
 ZKM  H51  H  HCH2   0   0.184  25.0664  16.2606  20.3163
 ZKM  H52  H  HCH2   0   0.184  23.7225  15.9648  21.3947
 ZKM  H53  H  HCH2   0   0.249  24.6699  13.7384  21.9960
 ZKM  H54  H  HCH2   0   0.201  26.0747  14.0530  21.0031
 ZKM  H55  H  HCH2   0   0.200  25.2187  15.7426  23.3931
 ZKM  H56  H  HCH2   0   0.235  26.4295  14.4831  23.4408
 ZKM  H57  H  HCH2   0   0.212  27.7547  15.7275  21.6918
 ZKM  H58  H  HCH2   0   0.208  26.6368  17.0657  21.8257
 ZKM  H59  H  HCH2   0   0.263  28.2900  15.9254  24.1247
 ZKM  H60  H  HCH2   0   0.215  28.7310  17.3365  23.1929
 ZKM  H61  H  HCH2   0   0.177  26.7390  18.5481  23.9769
 ZKM  H62  H  HCH2   0   0.172  26.1713  17.1418  24.8493
 ZKM  H63  H  HCH2   0   0.177  28.1867  17.1760  26.2864
 ZKM  H64  H  HCH2   0   0.260  28.8063  18.5662  25.4231
 ZKM  H65  H  HCH2   0   0.233  26.8402  19.9140  26.1075
 ZKM  H66  H  HCH2   0   0.223  26.1680  18.5420  26.9602
 ZKM  H67  H  HCH2   0   0.245  28.8452  19.8520  27.6327
 ZKM  H68  H  HCH2   0   0.148  27.3352  20.2170  28.4310
 ZKM  H69  H  HCH3   0   0.240  28.6336  18.6150  29.7936
 ZKM  H70  H  HCH3   0   0.190  27.1586  17.8409  29.2220
 ZKM  H71  H  HCH3   0   0.195  28.7033  17.4708  28.4629
 ZKM  H72  H  HNH1   0   0.363  21.5954   7.2134  18.6809
 ZKM  H73  H  HOH1   0   0.462  18.8579   6.1027  13.5499
 ZKM  H74  H  HOH1   0   0.443  22.8297   5.2899  11.3927
 ZKM  H75  H  HOH1   0   0.449  22.2971   9.0019  13.9939
 ZKM  H76  H  HOH1   0   0.461  20.9934  10.5901  20.0938
 ZKM  C17  C  CH2    0  -0.192  20.9864   8.9197  16.7659
 ZKM  C20  C  C      0   0.511  23.5693   6.9570  18.4500
 ZKM  O06  O  OS    -1  -0.756  21.1654   2.3348  13.1206
 ZKM  O07  O  OS     0  -0.805  22.2173   3.3827  11.1631
 ZKM  O08  O  OS     0  -0.751  19.7956   2.9433  11.1575

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
 ZKM  O07  S05  deloc   1.474  0.020  1.474
 ZKM  O10  C09  single  1.400  0.020  1.400
 ZKM  S05  O08  deloc   1.458  0.020  1.458
 ZKM  S05  O04  single  1.648  0.020  1.648
 ZKM  S05  O06  deloc   1.462  0.020  1.462
 ZKM  C09  C11  single  1.553  0.020  1.553
 ZKM  C09  C03  single  1.545  0.020  1.545
 ZKM  C12  C11  single  1.530  0.020  1.530
 ZKM  C12  O13  single  1.402  0.020  1.402
 ZKM  O04  C03  single  1.420  0.020  1.420
 ZKM  C11  O14  single  1.423  0.020  1.423
 ZKM  C03  C02  single  1.523  0.020  1.523
 ZKM  C02  C15  single  1.530  0.020  1.530
 ZKM  C02  O01  single  1.404  0.020  1.404
 ZKM  O14  C15  single  1.393  0.020  1.393
 ZKM  C15  O16  single  1.401  0.020  1.401
 ZKM  O16  C17  single  1.415  0.020  1.415
 ZKM  C17  C18  single  1.531  0.020  1.531
 ZKM  C18  N19  single  1.447  0.020  1.447
 ZKM  C18  C37  single  1.537  0.020  1.537
 ZKM  C21  C20  single  1.515  0.020  1.515
 ZKM  C21  C22  single  1.521  0.020  1.521
 ZKM  C41  C40  single  1.494  0.020  1.494
 ZKM  C41  C42  single  1.530  0.020  1.530
 ZKM  N19  C20  single  1.349  0.020  1.349
 ZKM  C20  O36  double  1.224  0.020  1.224
 ZKM  C40  C39  double  1.329  0.020  1.329
 ZKM  C39  C37  single  1.501  0.020  1.501
 ZKM  C37  O38  single  1.411  0.020  1.411
 ZKM  C22  C23  single  1.525  0.020  1.525
 ZKM  C42  C43  single  1.523  0.020  1.523
 ZKM  C23  C24  single  1.526  0.020  1.526
 ZKM  C43  C44  single  1.526  0.020  1.526
 ZKM  C24  C25  single  1.524  0.020  1.524
 ZKM  C44  C45  single  1.527  0.020  1.527
 ZKM  C45  C46  single  1.525  0.020  1.525
 ZKM  C25  C26  single  1.523  0.020  1.523
 ZKM  C26  C27  single  1.524  0.020  1.524
 ZKM  C47  C46  single  1.526  0.020  1.526
 ZKM  C47  C48  single  1.526  0.020  1.526
 ZKM  C48  C49  single  1.524  0.020  1.524
 ZKM  C27  C28  single  1.523  0.020  1.523
 ZKM  C49  C50  single  1.523  0.020  1.523
 ZKM  C35  C34  single  1.522  0.020  1.522
 ZKM  C28  C29  single  1.523  0.020  1.523
 ZKM  C33  C34  single  1.524  0.020  1.524
 ZKM  C33  C32  single  1.525  0.020  1.525
 ZKM  C50  C51  single  1.525  0.020  1.525
 ZKM  C29  C30  single  1.524  0.020  1.524
 ZKM  C51  C52  single  1.527  0.020  1.527
 ZKM  C30  C31  single  1.525  0.020  1.525
 ZKM  C32  C31  single  1.526  0.020  1.526
 ZKM  C52  C53  single  1.523  0.020  1.523
 ZKM  C02  H1   single  0.970  0.020  1.090
 ZKM  C03  H2   single  0.970  0.020  1.090
 ZKM  C09  H3   single  0.970  0.020  1.090
 ZKM  C11  H4   single  0.970  0.020  1.090
 ZKM  C12  H5   single  0.970  0.020  1.090
 ZKM  C12  H6   single  0.970  0.020  1.090
 ZKM  C15  H7   single  0.970  0.020  1.090
 ZKM  C17  H8   single  0.970  0.020  1.090
 ZKM  C17  H9   single  0.970  0.020  1.090
 ZKM  C18  H10  single  0.970  0.020  1.090
 ZKM  C21  H11  single  0.970  0.020  1.090
 ZKM  C21  H12  single  0.970  0.020  1.090
 ZKM  C22  H13  single  0.970  0.020  1.090
 ZKM  C22  H14  single  0.970  0.020  1.090
 ZKM  C23  H15  single  0.970  0.020  1.090
 ZKM  C23  H16  single  0.970  0.020  1.090
 ZKM  C24  H17  single  0.970  0.020  1.090
 ZKM  C24  H18  single  0.970  0.020  1.090
 ZKM  C25  H19  single  0.970  0.020  1.090
 ZKM  C25  H20  single  0.970  0.020  1.090
 ZKM  C26  H21  single  0.970  0.020  1.090
 ZKM  C26  H22  single  0.970  0.020  1.090
 ZKM  C27  H23  single  0.970  0.020  1.090
 ZKM  C27  H24  single  0.970  0.020  1.090
 ZKM  C28  H25  single  0.970  0.020  1.090
 ZKM  C28  H26  single  0.970  0.020  1.090
 ZKM  C29  H27  single  0.970  0.020  1.090
 ZKM  C29  H28  single  0.970  0.020  1.090
 ZKM  C30  H29  single  0.970  0.020  1.090
 ZKM  C30  H30  single  0.970  0.020  1.090
 ZKM  C31  H31  single  0.970  0.020  1.090
 ZKM  C31  H32  single  0.970  0.020  1.090
 ZKM  C32  H33  single  0.970  0.020  1.090
 ZKM  C32  H34  single  0.970  0.020  1.090
 ZKM  C33  H35  single  0.970  0.020  1.090
 ZKM  C33  H36  single  0.970  0.020  1.090
 ZKM  C34  H37  single  0.970  0.020  1.090
 ZKM  C34  H38  single  0.970  0.020  1.090
 ZKM  C35  H39  single  0.970  0.020  1.090
 ZKM  C35  H40  single  0.970  0.020  1.090
 ZKM  C35  H41  single  0.970  0.020  1.090
 ZKM  C37  H42  single  0.970  0.020  1.090
 ZKM  C39  H43  single  0.930  0.020  1.080
 ZKM  C40  H44  single  0.930  0.020  1.080
 ZKM  C41  H45  single  0.970  0.020  1.090
 ZKM  C41  H46  single  0.970  0.020  1.090
 ZKM  C42  H47  single  0.970  0.020  1.090
 ZKM  C42  H48  single  0.970  0.020  1.090
 ZKM  C43  H49  single  0.970  0.020  1.090
 ZKM  C43  H50  single  0.970  0.020  1.090
 ZKM  C44  H51  single  0.970  0.020  1.090
 ZKM  C44  H52  single  0.970  0.020  1.090
 ZKM  C45  H53  single  0.970  0.020  1.090
 ZKM  C45  H54  single  0.970  0.020  1.090
 ZKM  C46  H55  single  0.970  0.020  1.090
 ZKM  C46  H56  single  0.970  0.020  1.090
 ZKM  C47  H57  single  0.970  0.020  1.090
 ZKM  C47  H58  single  0.970  0.020  1.090
 ZKM  C48  H59  single  0.970  0.020  1.090
 ZKM  C48  H60  single  0.970  0.020  1.090
 ZKM  C49  H61  single  0.970  0.020  1.090
 ZKM  C49  H62  single  0.970  0.020  1.090
 ZKM  C50  H63  single  0.970  0.020  1.090
 ZKM  C50  H64  single  0.970  0.020  1.090
 ZKM  C51  H65  single  0.970  0.020  1.090
 ZKM  C51  H66  single  0.970  0.020  1.090
 ZKM  C52  H67  single  0.970  0.020  1.090
 ZKM  C52  H68  single  0.970  0.020  1.090
 ZKM  C53  H69  single  0.970  0.020  1.090
 ZKM  C53  H70  single  0.970  0.020  1.090
 ZKM  C53  H71  single  0.970  0.020  1.090
 ZKM  N19  H72  single  0.860  0.020  1.020
 ZKM  O01  H73  single  0.850  0.020  0.980
 ZKM  O10  H74  single  0.850  0.020  0.980
 ZKM  O13  H75  single  0.850  0.020  0.980
 ZKM  O38  H76  single  0.850  0.020  0.980

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
 ZKM  H1   C02  O01  111.00  3.000
 ZKM  H1   C02  C15  109.81  3.000
 ZKM  O01  C02  C15  106.59  3.000
 ZKM  H1   C02  C03  108.03  3.000
 ZKM  O01  C02  C03  113.48  3.000
 ZKM  C15  C02  C03  107.86  3.000
 ZKM  H2   C03  O04  109.81  3.000
 ZKM  H2   C03  C09  109.32  3.000
 ZKM  O04  C03  C09  112.58  3.000
 ZKM  H2   C03  C02  109.13  3.000
 ZKM  O04  C03  C02  106.13  3.000
 ZKM  C09  C03  C02  109.78  3.000
 ZKM  H3   C09  O10  109.75  3.000
 ZKM  H3   C09  C11  107.03  3.000
 ZKM  O10  C09  C11  110.13  3.000
 ZKM  H3   C09  C03  107.37  3.000
 ZKM  C11  C09  C03  110.18  3.000
 ZKM  O10  C09  C03  112.20  3.000
 ZKM  H4   C11  O14  103.03  3.000
 ZKM  H4   C11  C12  103.53  3.000
 ZKM  O14  C11  C12  113.56  3.000
 ZKM  H4   C11  C09  107.37  3.000
 ZKM  O14  C11  C09  110.51  3.000
 ZKM  C12  C11  C09  117.35  3.000
 ZKM  H6   C12  H5   106.01  3.000
 ZKM  H6   C12  O13  107.37  3.000
 ZKM  H5   C12  O13  111.04  3.000
 ZKM  H6   C12  C11  107.52  3.000
 ZKM  H5   C12  C11  106.30  3.000
 ZKM  O13  C12  C11  117.96  3.000
 ZKM  H7   C15  O16  109.65  3.000
 ZKM  H7   C15  O14  105.44  3.000
 ZKM  O16  C15  O14  112.46  3.000
 ZKM  H7   C15  C02  108.39  3.000
 ZKM  O16  C15  C02  108.41  3.000
 ZKM  O14  C15  C02  112.38  3.000
 ZKM  H10  C18  N19  108.99  3.000
 ZKM  H10  C18  C37  107.12  3.000
 ZKM  N19  C18  C37  110.40  3.000
 ZKM  H10  C18  C17  107.52  3.000
 ZKM  C37  C18  C17  112.24  3.000
 ZKM  N19  C18  C17  110.43  3.000
 ZKM  H12  C21  H11  105.14  3.000
 ZKM  H12  C21  C22  109.98  3.000
 ZKM  H11  C21  C22  109.54  3.000
 ZKM  H12  C21  C20  110.80  3.000
 ZKM  H11  C21  C20  106.97  3.000
 ZKM  C22  C21  C20  113.99  3.000
 ZKM  H14  C22  H13  106.05  3.000
 ZKM  H14  C22  C23  108.50  3.000
 ZKM  H13  C22  C23  109.61  3.000
 ZKM  H14  C22  C21  107.70  3.000
 ZKM  H13  C22  C21  109.60  3.000
 ZKM  C23  C22  C21  114.99  3.000
 ZKM  H16  C23  H15  105.81  3.000
 ZKM  H16  C23  C24  108.42  3.000
 ZKM  H15  C23  C24  109.63  3.000
 ZKM  H16  C23  C22  107.97  3.000
 ZKM  H15  C23  C22  110.25  3.000
 ZKM  C24  C23  C22  114.39  3.000
 ZKM  H18  C24  H17  106.01  3.000
 ZKM  H18  C24  C25  109.46  3.000
 ZKM  H17  C24  C25  109.02  3.000
 ZKM  H18  C24  C23  110.63  3.000
 ZKM  H17  C24  C23  109.43  3.000
 ZKM  C25  C24  C23  112.09  3.000
 ZKM  H20  C25  H19  105.91  3.000
 ZKM  H20  C25  C26  109.01  3.000
 ZKM  H19  C25  C26  109.46  3.000
 ZKM  H20  C25  C24  108.56  3.000
 ZKM  H19  C25  C24  109.52  3.000
 ZKM  C26  C25  C24  114.06  3.000
 ZKM  H22  C26  H21  106.03  3.000
 ZKM  H22  C26  C27  109.77  3.000
 ZKM  H21  C26  C27  109.11  3.000
 ZKM  H22  C26  C25  109.77  3.000
 ZKM  H21  C26  C25  109.30  3.000
 ZKM  C27  C26  C25  112.65  3.000
 ZKM  H24  C27  H23  105.94  3.000
 ZKM  H24  C27  C28  109.07  3.000
 ZKM  H23  C27  C28  109.38  3.000
 ZKM  H24  C27  C26  108.82  3.000
 ZKM  H23  C27  C26  109.52  3.000
 ZKM  C28  C27  C26  113.82  3.000
 ZKM  H26  C28  H25  105.91  3.000
 ZKM  H26  C28  C29  109.78  3.000
 ZKM  H25  C28  C29  109.18  3.000
 ZKM  H26  C28  C27  109.45  3.000
 ZKM  H25  C28  C27  109.33  3.000
 ZKM  C29  C28  C27  112.95  3.000
 ZKM  H28  C29  H27  105.93  3.000
 ZKM  H28  C29  C30  108.98  3.000
 ZKM  H27  C29  C30  109.44  3.000
 ZKM  H28  C29  C28  108.93  3.000
 ZKM  H27  C29  C28  109.55  3.000
 ZKM  C30  C29  C28  113.72  3.000
 ZKM  H30  C30  H29  105.87  3.000
 ZKM  H30  C30  C31  109.51  3.000
 ZKM  H29  C30  C31  109.91  3.000
 ZKM  H30  C30  C29  109.70  3.000
 ZKM  H29  C30  C29  108.90  3.000
 ZKM  C31  C30  C29  112.72  3.000
 ZKM  H32  C31  H31  105.87  3.000
 ZKM  H32  C31  C32  109.22  3.000
 ZKM  H31  C31  C32  108.76  3.000
 ZKM  H32  C31  C30  108.96  3.000
 ZKM  H31  C31  C30  108.89  3.000
 ZKM  C32  C31  C30  114.76  3.000
 ZKM  H34  C32  H33  105.89  3.000
 ZKM  H34  C32  C33  109.01  3.000
 ZKM  H33  C32  C33  108.93  3.000
 ZKM  H34  C32  C31  109.36  3.000
 ZKM  H33  C32  C31  108.67  3.000
 ZKM  C33  C32  C31  114.63  3.000
 ZKM  H36  C33  H35  106.05  3.000
 ZKM  H36  C33  C34  109.18  3.000
 ZKM  H35  C33  C34  109.08  3.000
 ZKM  H36  C33  C32  109.60  3.000
 ZKM  H35  C33  C32  109.84  3.000
 ZKM  C34  C33  C32  112.86  3.000
 ZKM  H38  C34  H37  105.89  3.000
 ZKM  H38  C34  C35  109.44  3.000
 ZKM  H37  C34  C35  109.76  3.000
 ZKM  H38  C34  C33  109.41  3.000
 ZKM  H37  C34  C33  109.17  3.000
 ZKM  C35  C34  C33  112.93  3.000
 ZKM  H41  C35  H40  107.46  3.000
 ZKM  H41  C35  H39  107.67  3.000
 ZKM  H40  C35  H39  107.57  3.000
 ZKM  H41  C35  C34  110.97  3.000
 ZKM  H40  C35  C34  111.32  3.000
 ZKM  H39  C35  C34  111.65  3.000
 ZKM  H42  C37  O38  110.70  3.000
 ZKM  H42  C37  C39  107.50  3.000
 ZKM  O38  C37  C39  112.72  3.000
 ZKM  H42  C37  C18  106.12  3.000
 ZKM  O38  C37  C18  107.02  3.000
 ZKM  C39  C37  C18  112.61  3.000
 ZKM  H43  C39  C40  120.28  3.000
 ZKM  H43  C39  C37  117.81  3.000
 ZKM  C40  C39  C37  121.90  3.000
 ZKM  H44  C40  C41  115.07  3.000
 ZKM  H44  C40  C39  118.06  3.000
 ZKM  C41  C40  C39  126.87  3.000
 ZKM  H46  C41  H45  106.62  3.000
 ZKM  H46  C41  C42  110.56  3.000
 ZKM  H45  C41  C42  108.50  3.000
 ZKM  H46  C41  C40  110.51  3.000
 ZKM  H45  C41  C40  108.71  3.000
 ZKM  C42  C41  C40  111.76  3.000
 ZKM  H48  C42  H47  105.99  3.000
 ZKM  H48  C42  C43  109.18  3.000
 ZKM  H47  C42  C43  110.68  3.000
 ZKM  H48  C42  C41  109.20  3.000
 ZKM  H47  C42  C41  108.29  3.000
 ZKM  C43  C42  C41  113.24  3.000
 ZKM  H50  C43  H49  105.79  3.000
 ZKM  H50  C43  C44  108.93  3.000
 ZKM  H49  C43  C44  109.79  3.000
 ZKM  H50  C43  C42  109.84  3.000
 ZKM  H49  C43  C42  108.40  3.000
 ZKM  C44  C43  C42  113.78  3.000
 ZKM  H52  C44  H51  105.96  3.000
 ZKM  H52  C44  C45  108.38  3.000
 ZKM  H51  C44  C45  110.34  3.000
 ZKM  H52  C44  C43  109.20  3.000
 ZKM  H51  C44  C43  109.52  3.000
 ZKM  C45  C44  C43  113.17  3.000
 ZKM  H54  C45  H53  105.94  3.000
 ZKM  H54  C45  C46  108.95  3.000
 ZKM  H53  C45  C46  108.88  3.000
 ZKM  H54  C45  C44  110.34  3.000
 ZKM  H53  C45  C44  108.34  3.000
 ZKM  C46  C45  C44  114.07  3.000
 ZKM  H56  C46  H55  105.92  3.000
 ZKM  H56  C46  C47  108.33  3.000
 ZKM  H55  C46  C47  110.28  3.000
 ZKM  H56  C46  C45  108.84  3.000
 ZKM  H55  C46  C45  109.13  3.000
 ZKM  C47  C46  C45  114.02  3.000
 ZKM  H58  C47  H57  105.99  3.000
 ZKM  H58  C47  C48  109.44  3.000
 ZKM  H57  C47  C48  108.84  3.000
 ZKM  H58  C47  C46  110.36  3.000
 ZKM  H57  C47  C46  108.47  3.000
 ZKM  C48  C47  C46  113.45  3.000
 ZKM  H60  C48  H59  105.88  3.000
 ZKM  H60  C48  C49  108.61  3.000
 ZKM  H59  C48  C49  109.20  3.000
 ZKM  H60  C48  C47  109.37  3.000
 ZKM  H59  C48  C47  108.89  3.000
 ZKM  C49  C48  C47  114.53  3.000
 ZKM  H62  C49  H61  106.03  3.000
 ZKM  H62  C49  C50  108.75  3.000
 ZKM  H61  C49  C50  109.60  3.000
 ZKM  H62  C49  C48  110.32  3.000
 ZKM  H61  C49  C48  109.11  3.000
 ZKM  C50  C49  C48  112.80  3.000
 ZKM  H64  C50  H63  106.02  3.000
 ZKM  H64  C50  C51  109.02  3.000
 ZKM  H63  C50  C51  110.12  3.000
 ZKM  H64  C50  C49  109.57  3.000
 ZKM  H63  C50  C49  108.79  3.000
 ZKM  C51  C50  C49  113.07  3.000
 ZKM  H66  C51  H65  106.02  3.000
 ZKM  H66  C51  C52  109.16  3.000
 ZKM  H65  C51  C52  109.07  3.000
 ZKM  H66  C51  C50  109.39  3.000
 ZKM  H65  C51  C50  108.77  3.000
 ZKM  C52  C51  C50  114.12  3.000
 ZKM  H68  C52  H67  105.91  3.000
 ZKM  H68  C52  C53  108.89  3.000
 ZKM  H67  C52  C53  109.68  3.000
 ZKM  H68  C52  C51  108.95  3.000
 ZKM  H67  C52  C51  109.33  3.000
 ZKM  C53  C52  C51  113.78  3.000
 ZKM  H71  C53  H70  107.50  3.000
 ZKM  H71  C53  H69  107.21  3.000
 ZKM  H70  C53  H69  107.59  3.000
 ZKM  H71  C53  C52  112.10  3.000
 ZKM  H70  C53  C52  110.98  3.000
 ZKM  H69  C53  C52  111.24  3.000
 ZKM  H72  N19  C20  115.49  3.000
 ZKM  H72  N19  C18  116.98  3.000
 ZKM  C20  N19  C18  127.50  3.000
 ZKM  H73  O01  C02  108.28  3.000
 ZKM  S05  O04  C03  119.91  3.000
 ZKM  H74  O10  C09  106.09  3.000
 ZKM  H75  O13  C12  107.97  3.000
 ZKM  C15  O14  C11  119.17  3.000
 ZKM  C17  O16  C15  118.79  3.000
 ZKM  H76  O38  C37  108.57  3.000
 ZKM  O08  S05  O07  114.21  3.000
 ZKM  O08  S05  O06  115.58  3.000
 ZKM  O07  S05  O06  113.66  3.000
 ZKM  O06  S05  O04  105.71  3.000
 ZKM  O08  S05  O04  100.94  3.000
 ZKM  O07  S05  O04  104.80  3.000
 ZKM  H9   C17  H8   107.20  3.000
 ZKM  H9   C17  O16  110.21  3.000
 ZKM  H8   C17  O16  104.81  3.000
 ZKM  H9   C17  C18  110.29  3.000
 ZKM  H8   C17  C18  109.64  3.000
 ZKM  O16  C17  C18  114.32  3.000
 ZKM  O36  C20  N19  120.89  3.000
 ZKM  O36  C20  C21  122.05  3.000
 ZKM  N19  C20  C21  117.05  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
 ZKM  CONST_01  C21  C20  N19  C18     0.00   0.0  0
 ZKM  CONST_02  O36  C20  N19  C18   180.00   0.0  0
 ZKM  CONST_03  H72  N19  C20  C21   180.00   0.0  0
 ZKM  Var_01    O07  S05  O04  C03   -76.88  30.0  3
 ZKM  Var_02    C18  C17  O16  C15    71.67  30.0  3
 ZKM  Var_03    C41  C40  C39  C37   178.18   0.0  2
 ZKM  Var_04    C23  C22  C21  C20   -70.16  30.0  3
 ZKM  Var_05    C24  C23  C22  C21   -61.36  30.0  3
 ZKM  Var_06    N19  C20  C21  C22   165.32  30.0  3
 ZKM  Var_07    C25  C24  C23  C22  -168.15  30.0  3
 ZKM  Var_08    C26  C25  C24  C23   179.57  30.0  3
 ZKM  Var_09    C27  C26  C25  C24  -172.43  30.0  3
 ZKM  Var_10    C28  C27  C26  C25  -179.95  30.0  3
 ZKM  Var_11    C29  C28  C27  C26  -174.92  30.0  3
 ZKM  Var_12    C30  C29  C28  C27   179.85  30.0  3
 ZKM  Var_13    C31  C30  C29  C28  -173.89  30.0  3
 ZKM  Var_14    C32  C31  C30  C29  -175.69  30.0  3
 ZKM  Var_15    C33  C32  C31  C30   -60.33  30.0  2
 ZKM  Var_16    C34  C33  C32  C31  -172.29  30.0  2
 ZKM  Var_17    C35  C34  C33  C32  -177.18  30.0  3
 ZKM  Var_18    C42  C41  C40  C39   129.76  30.0  1
 ZKM  Var_19    C43  C42  C41  C40   -68.38  30.0  3
 ZKM  Var_20    C44  C43  C42  C41   171.04  30.0  3
 ZKM  Var_21    C45  C44  C43  C42   -73.11  30.0  3
 ZKM  Var_22    C46  C45  C44  C43  -176.13  30.0  3
 ZKM  Var_23    C47  C46  C45  C44   -68.35  30.0  3
 ZKM  Var_24    C48  C47  C46  C45  -171.63  30.0  1
 ZKM  Var_25    C49  C48  C47  C46   -67.05  30.0  3
 ZKM  Var_26    C50  C49  C48  C47   175.10  30.0  3
 ZKM  Var_27    C51  C50  C49  C48   177.46  30.0  3
 ZKM  Var_28    C52  C51  C50  C49   178.46  30.0  3
 ZKM  Var_29    C53  C52  C51  C50   -68.06  30.0  3
 ZKM  Var_30    H39  C35  C34  C33  -179.61  30.0  3
 ZKM  Var_31    H69  C53  C52  C51  -178.29  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
 ZKM  chir_01  C02  C03  C15  O01  positiv
 ZKM  chir_02  C03  O04  C09  C02  negativ
 ZKM  chir_03  C09  O10  C03  C11  positiv
 ZKM  chir_04  C11  O14  C09  C12  negativ
 ZKM  chir_05  C15  O16  O14  C02  positiv
 ZKM  chir_06  C18  N19  C37  C17  positiv
 ZKM  chir_07  C37  O38  C18  C39  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
 ZKM  plan-1  C18  0.020
 ZKM  plan-1  C21  0.020
 ZKM  plan-1  N19  0.020
 ZKM  plan-1  O36  0.020
 ZKM  plan-1  H72  0.020
 ZKM  plan-1  C20  0.020
 ZKM  plan-2  C37  0.020
 ZKM  plan-2  C39  0.020
 ZKM  plan-2  C40  0.020
 ZKM  plan-2  C41  0.020
 ZKM  plan-2  H43  0.020
 ZKM  plan-2  H44  0.020

