# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jul  4 16:03:40 2020
#   Inital geometry file: a 326 line input string
#   Ligand name: (15Z)-N-[(1S,2R,3E)-2-hydroxy-1-{[(3-O-sulfo-beta-D-galactopyranosyl)oxy]methyl}heptadec-3-en-1-yl]tetracos-15-enamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[S](O)(=O)=O)[C@H]1O)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC
#
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
 CIS  CIS  (15Z)-N-[(1S,2R,3E)-2-hydroxy-1-{[(3-O-sulfo-beta-D-galactopyranosyl)oxy]methyl}heptadec-3-en-1-yl]tetracos-15-enamide  ligand  151  61  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_CIS
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
 CIS  C17   C  CH3    0  -0.662    1.2443  17.4016   0.0770
 CIS  C16   C  CH2    0  -0.420    1.9943  16.2607   0.7507
 CIS  C15   C  CH2    0  -0.406    2.1532  15.0447  -0.1536
 CIS  C14   C  CH2    0  -0.412    2.9039  13.8935   0.5041
 CIS  C13   C  CH2    0  -0.411    3.0588  12.6832  -0.4080
 CIS  C12   C  CH2    0  -0.412    3.8044  11.5234   0.2408
 CIS  C11   C  CH2    0  -0.412    3.9493  10.3203  -0.6823
 CIS  C10   C  CH2    0  -0.413    4.6828   9.1454  -0.0469
 CIS  C9    C  CH2    0  -0.411    4.8119   7.9535  -0.9867
 CIS  C8    C  CH2    0  -0.413    5.5246   6.7562  -0.3695
 CIS  C7    C  CH2    0  -0.414    5.6340   5.5816  -1.3332
 CIS  C6    C  CH2    0  -0.414    6.3116   4.3544  -0.7363
 CIS  C5    C  CH2    0  -0.479    6.3964   3.2023  -1.7375
 CIS  C4    C  C1     0  -0.207    7.0670   1.9848  -1.1841
 CIS  C3    C  C1     0  -0.255    6.4665   0.8072  -1.0481
 CIS  C2    C  CH1    0   0.010    7.0968  -0.4527  -0.5262
 CIS  O1    O  OH1    0  -0.655    8.4393  -0.2941  -0.1494
 CIS  C1    C  CH1    0  -0.182    6.2713  -1.0604   0.6342
 CIS  C     C  CH2    0  -0.141    6.8552  -2.3667   1.1461
 CIS  O     O  O2     0  -0.510    6.7984  -3.3146   0.0952
 CIS  C43   C  CH1    0   0.302    7.0560  -4.6204   0.4538
 CIS  C44   C  CH1    0  -0.011    6.5863  -5.5259  -0.6885
 CIS  O3    O  OH1    0  -0.658    5.1928  -5.4675  -0.8347
 CIS  O6    O  O2     0  -0.493    8.4313  -4.7590   0.6758
 CIS  C47   C  CH1    0  -0.009    8.7875  -6.0666   1.0757
 CIS  C48   C  CH2    0  -0.165   10.2547  -6.0767   1.4412
 CIS  O7    O  OH1    0  -0.669   10.4457  -5.2750   2.5821
 CIS  C46   C  CH1    0  -0.012    8.4602  -7.0652  -0.0357
 CIS  O5    O  OH1    0  -0.672    9.1918  -6.7992  -1.2091
 CIS  C45   C  CH1    0   0.001    6.9707  -6.9605  -0.3539
 CIS  O4    O  OC2    0  -0.619    6.6236  -7.7776  -1.4567
 CIS  S     S  S      0   1.567    5.9880  -9.2634  -1.1554
 CIS  O10   O  OS    -1  -0.739    4.7503  -9.0269  -0.4098
 CIS  O9    O  OS     0  -0.734    5.7980  -9.7499  -2.5192
 CIS  O8    O  OS     0  -0.739    7.0044  -9.9853  -0.3842
 CIS  N     N  NH1    0  -0.641    4.8947  -1.2492   0.2392
 CIS  C18   C  C      0   0.562    3.8525  -0.5616   0.7470
 CIS  O2    O  O      0  -0.494    3.9672   0.2483   1.6556
 CIS  C19   C  CH2    0  -0.581    2.5236  -0.8388   0.0791
 CIS  C20   C  CH2    0  -0.415    1.3449  -0.8241   1.0437
 CIS  C21   C  CH2    0  -0.415    0.0150  -1.0026   0.3226
 CIS  C22   C  CH2    0  -0.413   -1.1794  -0.9981   1.2684
 CIS  C23   C  CH2    0  -0.412   -2.5133  -1.1489   0.5482
 CIS  C24   C  CH2    0  -0.412   -3.7100  -1.1467   1.4915
 CIS  C25   C  CH2    0  -0.412   -5.0447  -1.2877   0.7705
 CIS  C26   C  CH2    0  -0.412   -6.2411  -1.2830   1.7142
 CIS  C27   C  CH2    0  -0.412   -7.5768  -1.4263   0.9953
 CIS  C28   C  CH2    0  -0.412   -8.7713  -1.4121   1.9413
 CIS  C29   C  CH2    0  -0.413  -10.1081  -1.5711   1.2279
 CIS  C30   C  CH2    0  -0.414  -11.2980  -1.5320   2.1783
 CIS  C31   C  CH2    0  -0.487  -12.6387  -1.7238   1.4677
 CIS  C32   C  C1     0  -0.213  -13.7874  -1.6980   2.4267
 CIS  C33   C  C1     0  -0.214  -14.8437  -0.8856   2.4171
 CIS  C34   C  CH2    0  -0.488  -15.1847   0.1715   1.4134
 CIS  C35   C  CH2    0  -0.413  -16.5293  -0.1021   0.7368
 CIS  C36   C  CH2    0  -0.413  -16.9152   0.9640  -0.2801
 CIS  C37   C  CH2    0  -0.412  -18.2669   0.7015  -0.9325
 CIS  C38   C  CH2    0  -0.411  -18.6449   1.7394  -1.9815
 CIS  C39   C  CH2    0  -0.406  -20.0014   1.4765  -2.6232
 CIS  C40   C  CH2    0  -0.419  -20.3748   2.4979  -3.6903
 CIS  C41   C  CH3    0  -0.662  -21.7334   2.2237  -4.3205
 CIS  H171  H  HCH3   0   0.216    0.2367  17.0951  -0.2102
 CIS  H172  H  HCH3   0   0.225    1.1518  18.2674   0.7337
 CIS  H173  H  HCH3   0   0.215    1.7588  17.7264  -0.8293
 CIS  H161  H  HCH2   0   0.210    2.9829  16.6080   1.0669
 CIS  H162  H  HCH2   0   0.210    1.4707  15.9651   1.6654
 CIS  H151  H  HCH2   0   0.205    1.1630  14.6976  -0.4701
 CIS  H152  H  HCH2   0   0.205    2.6758  15.3408  -1.0703
 CIS  H141  H  HCH2   0   0.206    3.8940  14.2397   0.8208
 CIS  H142  H  HCH2   0   0.206    2.3807  13.5951   1.4195
 CIS  H131  H  HCH2   0   0.206    2.0678  12.3413  -0.7269
 CIS  H132  H  HCH2   0   0.206    3.5829  12.9828  -1.3226
 CIS  H121  H  HCH2   0   0.206    4.7970  11.8613   0.5586
 CIS  H122  H  HCH2   0   0.206    3.2804  11.2211   1.1545
 CIS  H111  H  HCH2   0   0.206    2.9552   9.9913  -1.0048
 CIS  H112  H  HCH2   0   0.206    4.4763  10.6243  -1.5938
 CIS  H101  H  HCH2   0   0.206    5.6795   9.4682   0.2738
 CIS  H102  H  HCH2   0   0.206    4.1559   8.8377   0.8632
 CIS  H91   H  HCH2   0   0.206    3.8132   7.6450  -1.3155
 CIS  H92   H  HCH2   0   0.206    5.3450   8.2631  -1.8927
 CIS  H81   H  HCH2   0   0.207    6.5258   7.0560  -0.0412
 CIS  H82   H  HCH2   0   0.207    4.9897   6.4407   0.5332
 CIS  H71   H  HCH2   0   0.208    4.6312   5.3040  -1.6759
 CIS  H72   H  HCH2   0   0.209    6.1822   5.8973  -2.2281
 CIS  H61   H  HCH2   0   0.213    7.3176   4.6184  -0.3937
 CIS  H62   H  HCH2   0   0.215    5.7604   4.0247   0.1501
 CIS  H51   H  HCH2   0   0.226    5.3911   2.9444  -2.0834
 CIS  H52   H  HCH2   0   0.227    6.9490   3.5475  -2.6188
 CIS  H4    H  H      0   0.230    8.1073   2.1059  -0.8920
 CIS  H3    H  H      0   0.240    5.4329   0.7119  -1.3673
 CIS  H2    H  HCH1   0   0.246    7.1056  -1.1806  -1.3462
 CIS  HO1   H  HOH1   0   0.448    8.4874   0.3604   0.5569
 CIS  H1    H  HCH1   0   0.276    6.2774  -0.3528   1.4669
 CIS  H1A   H  HCH2   0   0.229    7.8810  -2.2148   1.4897
 CIS  H2A   H  HCH2   0   0.231    6.2635  -2.7124   2.0027
 CIS  H43   H  HCH1   0   0.183    6.5031  -4.8890   1.3754
 CIS  H44   H  HCH1   0   0.229    7.1044  -5.2153  -1.6073
 CIS  HO3   H  HOH1   0   0.449    4.9603  -4.5929  -1.1606
 CIS  H47   H  HCH1   0   0.222    8.2109  -6.3608   1.9692
 CIS  H481  H  HCH2   0   0.206   10.5454  -7.1195   1.6251
 CIS  H482  H  HCH2   0   0.202   10.8487  -5.7194   0.5910
 CIS  HO7   H  HOH1   0   0.456   11.3817  -5.2867   2.7999
 CIS  H46   H  HCH1   0   0.250    8.6628  -8.0746   0.3386
 CIS  HO5   H  HOH1   0   0.459    9.9906  -7.3327  -1.2047
 CIS  H45   H  HCH1   0   0.243    6.4123  -7.2562   0.5445
 CIS  HN    H  HNH1   0   0.393    4.7142  -1.9041  -0.5047
 CIS  H191  H  HCH2   0   0.266    2.3831  -0.0601  -0.6790
 CIS  H192  H  HCH2   0   0.246    2.5524  -1.7865  -0.4650
 CIS  H201  H  HCH2   0   0.223    1.4682  -1.6192   1.7855
 CIS  H202  H  HCH2   0   0.224    1.3358   0.1180   1.5969
 CIS  H211  H  HCH2   0   0.211   -0.1054  -0.2030  -0.4166
 CIS  H212  H  HCH2   0   0.211    0.0255  -1.9405  -0.2437
 CIS  H221  H  HCH2   0   0.208   -1.0662  -1.8067   1.9989
 CIS  H222  H  HCH2   0   0.208   -1.1813  -0.0663   1.8453
 CIS  H231  H  HCH2   0   0.207   -2.6256  -0.3379  -0.1800
 CIS  H232  H  HCH2   0   0.207   -2.5107  -2.0785  -0.0323
 CIS  H241  H  HCH2   0   0.207   -3.6007  -1.9608   2.2166
 CIS  H242  H  HCH2   0   0.206   -3.7090  -0.2193   2.0758
 CIS  H251  H  HCH2   0   0.206   -5.1532  -0.4739   0.0449
 CIS  H252  H  HCH2   0   0.206   -5.0466  -2.2154   0.1869
 CIS  H261  H  HCH2   0   0.206   -6.1315  -2.0954   2.4412
 CIS  H262  H  HCH2   0   0.206   -6.2395  -0.3543   2.2962
 CIS  H271  H  HCH2   0   0.206   -7.6849  -0.6177   0.2639
 CIS  H272  H  HCH2   0   0.206   -7.5810  -2.3584   0.4187
 CIS  H281  H  HCH2   0   0.207   -8.6577  -2.2136   2.6796
 CIS  H282  H  HCH2   0   0.207   -8.7714  -0.4750   2.5095
 CIS  H291  H  HCH2   0   0.209  -10.2178  -0.7800   0.4779
 CIS  H292  H  HCH2   0   0.208  -10.1148  -2.5171   0.6745
 CIS  H301  H  HCH2   0   0.212  -11.1795  -2.3085   2.9417
 CIS  H302  H  HCH2   0   0.215  -11.3062  -0.5768   2.7135
 CIS  H311  H  HCH2   0   0.229  -12.7542  -0.9613   0.6951
 CIS  H312  H  HCH2   0   0.227  -12.6236  -2.6893   0.9486
 CIS  H32   H  H      0   0.226  -13.7249  -2.4257   3.2323
 CIS  H33   H  H      0   0.226  -15.5735  -1.0063   3.2144
 CIS  H341  H  HCH2   0   0.227  -15.2396   1.1435   1.9168
 CIS  H342  H  HCH2   0   0.229  -14.4077   0.2650   0.6508
 CIS  H351  H  HCH2   0   0.215  -16.4925  -1.0789   0.2437
 CIS  H352  H  HCH2   0   0.212  -17.3097  -0.1768   1.5020
 CIS  H361  H  HCH2   0   0.208  -16.9302   1.9457   0.2064
 CIS  H362  H  HCH2   0   0.208  -16.1429   1.0215  -1.0551
 CIS  H371  H  HCH2   0   0.207  -18.2588  -0.2924  -1.3941
 CIS  H372  H  HCH2   0   0.207  -19.0415   0.6680  -0.1583
 CIS  H381  H  HCH2   0   0.206  -18.6462   2.7359  -1.5255
 CIS  H382  H  HCH2   0   0.206  -17.8745   1.7646  -2.7603
 CIS  H391  H  HCH2   0   0.205  -20.0045   0.4738  -3.0659
 CIS  H392  H  HCH2   0   0.206  -20.7745   1.4651  -1.8466
 CIS  H401  H  HCH2   0   0.210  -20.3699   3.5001  -3.2498
 CIS  H402  H  HCH2   0   0.210  -19.6053   2.5062  -4.4684
 CIS  H411  H  HCH3   0   0.215  -21.7584   1.2363  -4.7859
 CIS  H412  H  HCH3   0   0.216  -22.5283   2.2539  -3.5730
 CIS  H413  H  HCH3   0   0.225  -21.9759   2.9575  -5.0901

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
 CIS  C17  C16   single  1.523  0.020  1.523
 CIS  C17  H171  single  0.970  0.020  1.090
 CIS  C17  H172  single  0.970  0.020  1.090
 CIS  C17  H173  single  0.970  0.020  1.090
 CIS  C16  C15   single  1.524  0.020  1.524
 CIS  C16  H161  single  0.970  0.020  1.090
 CIS  C16  H162  single  0.970  0.020  1.090
 CIS  C15  C14   single  1.524  0.020  1.524
 CIS  C15  H151  single  0.970  0.020  1.090
 CIS  C15  H152  single  0.970  0.020  1.090
 CIS  C14  C13   single  1.523  0.020  1.523
 CIS  C14  H141  single  0.970  0.020  1.090
 CIS  C14  H142  single  0.970  0.020  1.090
 CIS  C13  C12   single  1.524  0.020  1.524
 CIS  C13  H131  single  0.970  0.020  1.090
 CIS  C13  H132  single  0.970  0.020  1.090
 CIS  C12  C11   single  1.523  0.020  1.523
 CIS  C12  H121  single  0.970  0.020  1.090
 CIS  C12  H122  single  0.970  0.020  1.090
 CIS  C11  C10   single  1.524  0.020  1.524
 CIS  C11  H111  single  0.970  0.020  1.090
 CIS  C11  H112  single  0.970  0.020  1.090
 CIS  C10  C9    single  1.523  0.020  1.523
 CIS  C10  H101  single  0.970  0.020  1.090
 CIS  C10  H102  single  0.970  0.020  1.090
 CIS  C9   C8    single  1.524  0.020  1.524
 CIS  C9   H91   single  0.970  0.020  1.090
 CIS  C9   H92   single  0.970  0.020  1.090
 CIS  C8   C7    single  1.523  0.020  1.523
 CIS  C8   H81   single  0.970  0.020  1.090
 CIS  C8   H82   single  0.970  0.020  1.090
 CIS  C7   C6    single  1.524  0.020  1.524
 CIS  C7   H71   single  0.970  0.020  1.090
 CIS  C7   H72   single  0.970  0.020  1.090
 CIS  C6   C5    single  1.529  0.020  1.529
 CIS  C6   H61   single  0.970  0.020  1.090
 CIS  C6   H62   single  0.970  0.020  1.090
 CIS  C5   C4    single  1.496  0.020  1.496
 CIS  C5   H51   single  0.970  0.020  1.090
 CIS  C5   H52   single  0.970  0.020  1.090
 CIS  C4   C3    double  1.329  0.020  1.329
 CIS  C4   H4    single  0.930  0.020  1.080
 CIS  C3   C2    single  1.502  0.020  1.502
 CIS  C3   H3    single  0.930  0.020  1.080
 CIS  C2   O1    single  1.403  0.020  1.403
 CIS  C2   C1    single  1.548  0.020  1.548
 CIS  C2   H2    single  0.970  0.020  1.090
 CIS  O1   HO1   single  0.850  0.020  0.980
 CIS  C1   C     single  1.520  0.020  1.520
 CIS  C1   N     single  1.445  0.020  1.445
 CIS  C1   H1    single  0.970  0.020  1.090
 CIS  C    O     single  1.416  0.020  1.416
 CIS  C    H1A   single  0.970  0.020  1.090
 CIS  C    H2A   single  0.970  0.020  1.090
 CIS  O    C43   single  1.378  0.020  1.378
 CIS  C43  C44   single  1.531  0.020  1.531
 CIS  C43  O6    single  1.400  0.020  1.400
 CIS  C43  H43   single  0.970  0.020  1.090
 CIS  C44  O3    single  1.402  0.020  1.402
 CIS  C44  C45   single  1.522  0.020  1.522
 CIS  C44  H44   single  0.970  0.020  1.090
 CIS  O3   HO3   single  0.850  0.020  0.980
 CIS  O6   C47   single  1.413  0.020  1.413
 CIS  C47  C48   single  1.512  0.020  1.512
 CIS  C47  C46   single  1.530  0.020  1.530
 CIS  C47  H47   single  0.970  0.020  1.090
 CIS  C48  O7    single  1.407  0.020  1.407
 CIS  C48  H481  single  0.970  0.020  1.090
 CIS  C48  H482  single  0.970  0.020  1.090
 CIS  O7   HO7   single  0.850  0.020  0.980
 CIS  C46  O5    single  1.408  0.020  1.408
 CIS  C46  C45   single  1.527  0.020  1.527
 CIS  C46  H46   single  0.970  0.020  1.090
 CIS  O5   HO5   single  0.850  0.020  0.980
 CIS  C45  O4    single  1.416  0.020  1.416
 CIS  C45  H45   single  0.970  0.020  1.090
 CIS  O4   S     single  1.644  0.020  1.644
 CIS  S    O10   deloc   1.464  0.020  1.464
 CIS  S    O9    deloc   1.460  0.020  1.460
 CIS  S    O8    deloc   1.466  0.020  1.466
 CIS  N    C18   single  1.348  0.020  1.348
 CIS  N    HN    single  0.860  0.020  1.020
 CIS  C18  O2    double  1.223  0.020  1.223
 CIS  C18  C19   single  1.513  0.020  1.513
 CIS  C19  C20   single  1.523  0.020  1.523
 CIS  C19  H191  single  0.970  0.020  1.090
 CIS  C19  H192  single  0.970  0.020  1.090
 CIS  C20  C21   single  1.523  0.020  1.523
 CIS  C20  H201  single  0.970  0.020  1.090
 CIS  C20  H202  single  0.970  0.020  1.090
 CIS  C21  C22   single  1.524  0.020  1.524
 CIS  C21  H211  single  0.970  0.020  1.090
 CIS  C21  H212  single  0.970  0.020  1.090
 CIS  C22  C23   single  1.523  0.020  1.523
 CIS  C22  H221  single  0.970  0.020  1.090
 CIS  C22  H222  single  0.970  0.020  1.090
 CIS  C23  C24   single  1.524  0.020  1.524
 CIS  C23  H231  single  0.970  0.020  1.090
 CIS  C23  H232  single  0.970  0.020  1.090
 CIS  C24  C25   single  1.524  0.020  1.524
 CIS  C24  H241  single  0.970  0.020  1.090
 CIS  C24  H242  single  0.970  0.020  1.090
 CIS  C25  C26   single  1.524  0.020  1.524
 CIS  C25  H251  single  0.970  0.020  1.090
 CIS  C25  H252  single  0.970  0.020  1.090
 CIS  C26  C27   single  1.524  0.020  1.524
 CIS  C26  H261  single  0.970  0.020  1.090
 CIS  C26  H262  single  0.970  0.020  1.090
 CIS  C27  C28   single  1.524  0.020  1.524
 CIS  C27  H271  single  0.970  0.020  1.090
 CIS  C27  H272  single  0.970  0.020  1.090
 CIS  C28  C29   single  1.524  0.020  1.524
 CIS  C28  H281  single  0.970  0.020  1.090
 CIS  C28  H282  single  0.970  0.020  1.090
 CIS  C29  C30   single  1.523  0.020  1.523
 CIS  C29  H291  single  0.970  0.020  1.090
 CIS  C29  H292  single  0.970  0.020  1.090
 CIS  C30  C31   single  1.529  0.020  1.529
 CIS  C30  H301  single  0.970  0.020  1.090
 CIS  C30  H302  single  0.970  0.020  1.090
 CIS  C31  C32   single  1.497  0.020  1.497
 CIS  C31  H311  single  0.970  0.020  1.090
 CIS  C31  H312  single  0.970  0.020  1.090
 CIS  C32  C33   double  1.333  0.020  1.333
 CIS  C32  H32   single  0.930  0.020  1.080
 CIS  C33  C34   single  1.497  0.020  1.497
 CIS  C33  H33   single  0.930  0.020  1.080
 CIS  C34  C35   single  1.530  0.020  1.530
 CIS  C34  H341  single  0.970  0.020  1.090
 CIS  C34  H342  single  0.970  0.020  1.090
 CIS  C35  C36   single  1.523  0.020  1.523
 CIS  C35  H351  single  0.970  0.020  1.090
 CIS  C35  H352  single  0.970  0.020  1.090
 CIS  C36  C37   single  1.524  0.020  1.524
 CIS  C36  H361  single  0.970  0.020  1.090
 CIS  C36  H362  single  0.970  0.020  1.090
 CIS  C37  C38   single  1.523  0.020  1.523
 CIS  C37  H371  single  0.970  0.020  1.090
 CIS  C37  H372  single  0.970  0.020  1.090
 CIS  C38  C39   single  1.524  0.020  1.524
 CIS  C38  H381  single  0.970  0.020  1.090
 CIS  C38  H382  single  0.970  0.020  1.090
 CIS  C39  C40   single  1.524  0.020  1.524
 CIS  C39  H391  single  0.970  0.020  1.090
 CIS  C39  H392  single  0.970  0.020  1.090
 CIS  C40  C41   single  1.523  0.020  1.523
 CIS  C40  H401  single  0.970  0.020  1.090
 CIS  C40  H402  single  0.970  0.020  1.090
 CIS  C41  H411  single  0.970  0.020  1.090
 CIS  C41  H412  single  0.970  0.020  1.090
 CIS  C41  H413  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
 CIS  H173  C17  H172  107.68  3.000
 CIS  H173  C17  H171  107.46  3.000
 CIS  H172  C17  H171  107.64  3.000
 CIS  H173  C17  C16   110.99  3.000
 CIS  H172  C17  C16   111.73  3.000
 CIS  H171  C17  C16   111.14  3.000
 CIS  H162  C16  H161  106.04  3.000
 CIS  H162  C16  C15   109.29  3.000
 CIS  H161  C16  C15   109.30  3.000
 CIS  H162  C16  C17   109.66  3.000
 CIS  H161  C16  C17   109.57  3.000
 CIS  C15   C16  C17   112.75  3.000
 CIS  H152  C15  H151  105.96  3.000
 CIS  H152  C15  C14   109.28  3.000
 CIS  H151  C15  C14   109.30  3.000
 CIS  H152  C15  C16   109.30  3.000
 CIS  H151  C15  C16   109.26  3.000
 CIS  C14   C15  C16   113.46  3.000
 CIS  H142  C14  H141  106.02  3.000
 CIS  H142  C14  C13   109.42  3.000
 CIS  H141  C14  C13   109.40  3.000
 CIS  H142  C14  C15   109.33  3.000
 CIS  H141  C14  C15   109.34  3.000
 CIS  C13   C14  C15   113.08  3.000
 CIS  H132  C13  H131  105.96  3.000
 CIS  H132  C13  C12   109.24  3.000
 CIS  H131  C13  C12   109.21  3.000
 CIS  H132  C13  C14   109.33  3.000
 CIS  H131  C13  C14   109.27  3.000
 CIS  C12   C13  C14   113.55  3.000
 CIS  H122  C12  H121  106.05  3.000
 CIS  H122  C12  C11   109.45  3.000
 CIS  H121  C12  C11   109.46  3.000
 CIS  H122  C12  C13   109.33  3.000
 CIS  H121  C12  C13   109.39  3.000
 CIS  C11   C12  C13   112.93  3.000
 CIS  H112  C11  H111  105.95  3.000
 CIS  H112  C11  C10   109.22  3.000
 CIS  H111  C11  C10   109.14  3.000
 CIS  H112  C11  C12   109.31  3.000
 CIS  H111  C11  C12   109.22  3.000
 CIS  C10   C11  C12   113.70  3.000
 CIS  H102  C10  H101  106.09  3.000
 CIS  H102  C10  C9    109.48  3.000
 CIS  H101  C10  C9    109.52  3.000
 CIS  H102  C10  C11   109.35  3.000
 CIS  H101  C10  C11   109.44  3.000
 CIS  C9    C10  C11   112.75  3.000
 CIS  H92   C9   H91   105.95  3.000
 CIS  H92   C9   C8    109.22  3.000
 CIS  H91   C9   C8    109.06  3.000
 CIS  H92   C9   C10   109.29  3.000
 CIS  H91   C9   C10   109.16  3.000
 CIS  C8    C9   C10   113.85  3.000
 CIS  H82   C8   H81   106.15  3.000
 CIS  H82   C8   C7    109.53  3.000
 CIS  H81   C8   C7    109.57  3.000
 CIS  H82   C8   C9    109.36  3.000
 CIS  H81   C8   C9    109.50  3.000
 CIS  C7    C8   C9    112.53  3.000
 CIS  H72   C7   H71   105.99  3.000
 CIS  H72   C7   C6    109.24  3.000
 CIS  H71   C7   C6    109.00  3.000
 CIS  H72   C7   C8    109.30  3.000
 CIS  H71   C7   C8    109.12  3.000
 CIS  C6    C7   C8    113.90  3.000
 CIS  H62   C6   H61   106.37  3.000
 CIS  H62   C6   C5    109.34  3.000
 CIS  H61   C6   C5    109.61  3.000
 CIS  H62   C6   C7    109.63  3.000
 CIS  H61   C6   C7    109.69  3.000
 CIS  C5    C6   C7    112.03  3.000
 CIS  H52   C5   H51   106.46  3.000
 CIS  H52   C5   C4    109.13  3.000
 CIS  H51   C5   C4    109.70  3.000
 CIS  H52   C5   C6    108.49  3.000
 CIS  H51   C5   C6    109.50  3.000
 CIS  C4    C5   C6    113.33  3.000
 CIS  H4    C4   C3    120.23  3.000
 CIS  H4    C4   C5    115.95  3.000
 CIS  C3    C4   C5    123.81  3.000
 CIS  H3    C3   C2    115.33  3.000
 CIS  H3    C3   C4    118.54  3.000
 CIS  C2    C3   C4    126.10  3.000
 CIS  H2    C2   C1    107.71  3.000
 CIS  H2    C2   O1    105.55  3.000
 CIS  C1    C2   O1    110.68  3.000
 CIS  H2    C2   C3    107.48  3.000
 CIS  C1    C2   C3    111.46  3.000
 CIS  O1    C2   C3    113.57  3.000
 CIS  HO1   O1   C2    108.73  3.000
 CIS  H1    C1   N     107.36  3.000
 CIS  H1    C1   C     107.33  3.000
 CIS  N     C1   C     110.24  3.000
 CIS  H1    C1   C2    108.30  3.000
 CIS  N     C1   C2    110.76  3.000
 CIS  C     C1   C2    112.64  3.000
 CIS  H2A   C    H1A   107.74  3.000
 CIS  H2A   C    O     110.29  3.000
 CIS  H1A   C    O     111.35  3.000
 CIS  H2A   C    C1    109.06  3.000
 CIS  H1A   C    C1    110.32  3.000
 CIS  O     C    C1    108.06  3.000
 CIS  C43   O    C     115.69  3.000
 CIS  H43   C43  O6    109.54  3.000
 CIS  H43   C43  C44   108.91  3.000
 CIS  O6    C43  C44   111.16  3.000
 CIS  H43   C43  O     110.66  3.000
 CIS  O6    C43  O     108.58  3.000
 CIS  C44   C43  O     107.98  3.000
 CIS  H44   C44  C45   109.32  3.000
 CIS  H44   C44  O3    111.68  3.000
 CIS  C45   C44  O3    108.24  3.000
 CIS  H44   C44  C43   108.16  3.000
 CIS  C45   C44  C43   108.41  3.000
 CIS  O3    C44  C43   110.97  3.000
 CIS  HO3   O3   C44   108.26  3.000
 CIS  C47   O6   C43   112.59  3.000
 CIS  H47   C47  C46   107.61  3.000
 CIS  H47   C47  C48   108.03  3.000
 CIS  C46   C47  C48   112.26  3.000
 CIS  H47   C47  O6    110.13  3.000
 CIS  C46   C47  O6    110.16  3.000
 CIS  C48   C47  O6    108.62  3.000
 CIS  H482  C48  H481  107.21  3.000
 CIS  H482  C48  O7    111.67  3.000
 CIS  H481  C48  O7    111.67  3.000
 CIS  H482  C48  C47   109.62  3.000
 CIS  H481  C48  C47   107.68  3.000
 CIS  O7    C48  C47   108.89  3.000
 CIS  HO7   O7   C48   108.00  3.000
 CIS  H46   C46  C45   108.35  3.000
 CIS  H46   C46  O5    111.27  3.000
 CIS  C45   C46  O5    108.68  3.000
 CIS  H46   C46  C47   108.28  3.000
 CIS  C45   C46  C47   108.38  3.000
 CIS  O5    C46  C47   111.78  3.000
 CIS  HO5   O5   C46   108.86  3.000
 CIS  H45   C45  O4    110.92  3.000
 CIS  H45   C45  C46   107.88  3.000
 CIS  O4    C45  C46   111.22  3.000
 CIS  H45   C45  C44   107.76  3.000
 CIS  O4    C45  C44   108.11  3.000
 CIS  C46   C45  C44   110.90  3.000
 CIS  S     O4   C45   118.27  3.000
 CIS  O8    S    O9    114.67  3.000
 CIS  O8    S    O10   113.44  3.000
 CIS  O9    S    O10   114.79  3.000
 CIS  O8    S    O4    105.87  3.000
 CIS  O9    S    O4    100.38  3.000
 CIS  O10   S    O4    105.92  3.000
 CIS  HN    N    C18   118.12  3.000
 CIS  HN    N    C1    117.23  3.000
 CIS  C18   N    C1    124.55  3.000
 CIS  C19   C18  O2    122.13  3.000
 CIS  C19   C18  N     114.79  3.000
 CIS  O2    C18  N     123.05  3.000
 CIS  H192  C19  H191  105.97  3.000
 CIS  H192  C19  C20   110.12  3.000
 CIS  H191  C19  C20   109.39  3.000
 CIS  H192  C19  C18   110.82  3.000
 CIS  H191  C19  C18   106.72  3.000
 CIS  C20   C19  C18   113.48  3.000
 CIS  H202  C20  H201  106.52  3.000
 CIS  H202  C20  C21   109.48  3.000
 CIS  H201  C20  C21   109.52  3.000
 CIS  H202  C20  C19   109.60  3.000
 CIS  H201  C20  C19   109.57  3.000
 CIS  C21   C20  C19   112.01  3.000
 CIS  H212  C21  H211  106.08  3.000
 CIS  H212  C21  C22   109.32  3.000
 CIS  H211  C21  C22   109.30  3.000
 CIS  H212  C21  C20   109.67  3.000
 CIS  H211  C21  C20   109.26  3.000
 CIS  C22   C21  C20   112.97  3.000
 CIS  H222  C22  H221  106.06  3.000
 CIS  H222  C22  C23   109.36  3.000
 CIS  H221  C22  C23   109.43  3.000
 CIS  H222  C22  C21   109.31  3.000
 CIS  H221  C22  C21   109.32  3.000
 CIS  C23   C22  C21   113.12  3.000
 CIS  H232  C23  H231  106.03  3.000
 CIS  H232  C23  C24   109.33  3.000
 CIS  H231  C23  C24   109.26  3.000
 CIS  H232  C23  C22   109.41  3.000
 CIS  H231  C23  C22   109.31  3.000
 CIS  C24   C23  C22   113.25  3.000
 CIS  H242  C24  H241  106.01  3.000
 CIS  H242  C24  C25   109.35  3.000
 CIS  H241  C24  C25   109.37  3.000
 CIS  H242  C24  C23   109.30  3.000
 CIS  H241  C24  C23   109.29  3.000
 CIS  C25   C24  C23   113.26  3.000
 CIS  H252  C25  H251  106.01  3.000
 CIS  H252  C25  C26   109.33  3.000
 CIS  H251  C25  C26   109.27  3.000
 CIS  H252  C25  C24   109.38  3.000
 CIS  H251  C25  C24   109.35  3.000
 CIS  C26   C25  C24   113.23  3.000
 CIS  H262  C26  H261  106.01  3.000
 CIS  H262  C26  C27   109.36  3.000
 CIS  H261  C26  C27   109.33  3.000
 CIS  H262  C26  C25   109.29  3.000
 CIS  H261  C26  C25   109.27  3.000
 CIS  C27   C26  C25   113.32  3.000
 CIS  H272  C27  H271  106.03  3.000
 CIS  H272  C27  C28   109.36  3.000
 CIS  H271  C27  C28   109.28  3.000
 CIS  H272  C27  C26   109.37  3.000
 CIS  H271  C27  C26   109.39  3.000
 CIS  C28   C27  C26   113.17  3.000
 CIS  H282  C28  H281  106.03  3.000
 CIS  H282  C28  C29   109.39  3.000
 CIS  H281  C28  C29   109.28  3.000
 CIS  H282  C28  C27   109.27  3.000
 CIS  H281  C28  C27   109.28  3.000
 CIS  C29   C28  C27   113.34  3.000
 CIS  H292  C29  H291  106.08  3.000
 CIS  H292  C29  C30   109.41  3.000
 CIS  H291  C29  C30   109.29  3.000
 CIS  H292  C29  C28   109.39  3.000
 CIS  H291  C29  C28   109.45  3.000
 CIS  C30   C29  C28   112.99  3.000
 CIS  H302  C30  H301  106.18  3.000
 CIS  H302  C30  C31   109.27  3.000
 CIS  H301  C30  C31   109.26  3.000
 CIS  H302  C30  C29   109.46  3.000
 CIS  H301  C30  C29   109.39  3.000
 CIS  C31   C30  C29   113.05  3.000
 CIS  H312  C31  H311  106.35  3.000
 CIS  H312  C31  C32   109.22  3.000
 CIS  H311  C31  C32   111.12  3.000
 CIS  H312  C31  C30   108.57  3.000
 CIS  H311  C31  C30   109.51  3.000
 CIS  C32   C31  C30   111.90  3.000
 CIS  H32   C32  C33   117.31  3.000
 CIS  H32   C32  C31   114.77  3.000
 CIS  C33   C32  C31   127.90  3.000
 CIS  H33   C33  C34   114.64  3.000
 CIS  H33   C33  C32   117.32  3.000
 CIS  C34   C33  C32   128.02  3.000
 CIS  H342  C34  H341  106.28  3.000
 CIS  H342  C34  C35   109.37  3.000
 CIS  H341  C34  C35   108.53  3.000
 CIS  H342  C34  C33   111.49  3.000
 CIS  H341  C34  C33   109.25  3.000
 CIS  C35   C34  C33   111.74  3.000
 CIS  H352  C35  H351  106.12  3.000
 CIS  H352  C35  C36   109.49  3.000
 CIS  H351  C35  C36   109.41  3.000
 CIS  H352  C35  C34   109.23  3.000
 CIS  H351  C35  C34   109.22  3.000
 CIS  C36   C35  C34   113.13  3.000
 CIS  H362  C36  H361  106.06  3.000
 CIS  H362  C36  C37   109.37  3.000
 CIS  H361  C36  C37   109.41  3.000
 CIS  H362  C36  C35   109.29  3.000
 CIS  H361  C36  C35   109.52  3.000
 CIS  C37   C36  C35   112.96  3.000
 CIS  H372  C37  H371  105.97  3.000
 CIS  H372  C37  C38   109.39  3.000
 CIS  H371  C37  C38   109.25  3.000
 CIS  H372  C37  C36   109.26  3.000
 CIS  H371  C37  C36   109.27  3.000
 CIS  C38   C37  C36   113.43  3.000
 CIS  H382  C38  H381  106.00  3.000
 CIS  H382  C38  C39   109.31  3.000
 CIS  H381  C38  C39   109.34  3.000
 CIS  H382  C38  C37   109.31  3.000
 CIS  H381  C38  C37   109.47  3.000
 CIS  C39   C38  C37   113.17  3.000
 CIS  H392  C39  H391  105.94  3.000
 CIS  H392  C39  C40   109.29  3.000
 CIS  H391  C39  C40   109.26  3.000
 CIS  H392  C39  C38   109.35  3.000
 CIS  H391  C39  C38   109.29  3.000
 CIS  C40   C39  C38   113.42  3.000
 CIS  H402  C40  H401  106.02  3.000
 CIS  H402  C40  C41   109.54  3.000
 CIS  H401  C40  C41   109.60  3.000
 CIS  H402  C40  C39   109.31  3.000
 CIS  H401  C40  C39   109.32  3.000
 CIS  C41   C40  C39   112.82  3.000
 CIS  H413  C41  H412  107.62  3.000
 CIS  H413  C41  H411  107.61  3.000
 CIS  H412  C41  H411  107.47  3.000
 CIS  H413  C41  C40   111.67  3.000
 CIS  H412  C41  C40   111.18  3.000
 CIS  H411  C41  C40   111.08  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
 CIS  CONST_01  O2    C18  N    C1      0.00   0.0  0
 CIS  CONST_02  C19   C18  N    C1    180.00   0.0  0
 CIS  CONST_03  HN    N    C18  O2    180.00   0.0  0
 CIS  Var_01    O10   S    O4   C45    60.85  30.0  3
 CIS  Var_02    H1A   C    O    C43    70.26  30.0  1
 CIS  Var_03    C2    C3   C4   C5    178.68   0.0  2
 CIS  Var_04    C34   C33  C32  C31     2.86   0.0  2
 CIS  Var_05    C14   C15  C16  C17   179.91  30.0  3
 CIS  Var_06    C13   C14  C15  C16  -179.94  30.0  3
 CIS  Var_07    C12   C13  C14  C15  -179.81  30.0  3
 CIS  Var_08    C11   C12  C13  C14   179.91  30.0  3
 CIS  Var_09    C10   C11  C12  C13  -179.53  30.0  3
 CIS  Var_10    C9    C10  C11  C12   179.83  30.0  3
 CIS  Var_11    C8    C9   C10  C11  -179.18  30.0  3
 CIS  Var_12    C7    C8   C9   C10   179.87  30.0  3
 CIS  Var_13    C6    C7   C8   C9   -178.57  30.0  3
 CIS  Var_14    C5    C6   C7   C8    179.90  30.0  3
 CIS  Var_15    C4    C5   C6   C7    179.55  30.0  3
 CIS  Var_16    C3    C4   C5   C6    117.76  30.0  3
 CIS  Var_17    C20   C19  C18  N     144.14  30.0  3
 CIS  Var_18    C21   C20  C19  C18   175.71  30.0  3
 CIS  Var_19    C22   C21  C20  C19   179.71  30.0  3
 CIS  Var_20    C23   C22  C21  C20   178.87  30.0  3
 CIS  Var_21    C24   C23  C22  C21   179.92  30.0  3
 CIS  Var_22    C25   C24  C23  C22   179.60  30.0  3
 CIS  Var_23    C26   C25  C24  C23  -179.90  30.0  3
 CIS  Var_24    C27   C26  C25  C24  -179.90  30.0  3
 CIS  Var_25    C28   C27  C26  C25  -179.63  30.0  3
 CIS  Var_26    C29   C28  C27  C26  -179.34  30.0  3
 CIS  Var_27    C30   C29  C28  C27  -179.02  30.0  3
 CIS  Var_28    C31   C30  C29  C28  -178.67  30.0  3
 CIS  Var_29    C32   C31  C30  C29   179.29  30.0  3
 CIS  Var_30    C33   C32  C31  C30   122.43  30.0  3
 CIS  Var_31    C35   C34  C33  C32   119.71  30.0  3
 CIS  Var_32    C36   C35  C34  C33   179.34  30.0  3
 CIS  Var_33    C37   C36  C35  C34  -178.92  30.0  3
 CIS  Var_34    C38   C37  C36  C35  -178.30  30.0  3
 CIS  Var_35    C39   C38  C37  C36  -179.61  30.0  3
 CIS  Var_36    C40   C39  C38  C37  -179.02  30.0  3
 CIS  Var_37    C41   C40  C39  C38  -179.90  30.0  3
 CIS  Var_38    H171  C17  C16  C15    60.50  30.0  3
 CIS  Var_39    H411  C41  C40  C39   -59.10  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
 CIS  chir_01  C2   C3  O1   C1   negativ
 CIS  chir_02  C1   N   C2   C    positiv
 CIS  chir_03  C43  O   O6   C44  positiv
 CIS  chir_04  C44  O3  C43  C45  negativ
 CIS  chir_05  C47  O6  C46  C48  negativ
 CIS  chir_06  C46  O5  C47  C45  negativ
 CIS  chir_07  C45  O4  C46  C44  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
 CIS  plan-1  C1   0.020
 CIS  plan-1  N    0.020
 CIS  plan-1  C18  0.020
 CIS  plan-1  O2   0.020
 CIS  plan-1  C19  0.020
 CIS  plan-1  HN   0.020
 CIS  plan-2  C5   0.020
 CIS  plan-2  C4   0.020
 CIS  plan-2  C3   0.020
 CIS  plan-2  C2   0.020
 CIS  plan-2  H4   0.020
 CIS  plan-2  H3   0.020
 CIS  plan-3  C31  0.020
 CIS  plan-3  C32  0.020
 CIS  plan-3  C33  0.020
 CIS  plan-3  C34  0.020
 CIS  plan-3  H32  0.020
 CIS  plan-3  H33  0.020

