# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue May 19 08:20:56 2020
#   Inital geometry file: a 254 line input string
#   Ligand name: N-{(2S,3R,4E)-3-hydroxy-1-[(3-O-sulfo-beta-D-galactopyranosyl)oxy]octadec-4-en-2-yl}dodecanamide
#   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)CCCCCCCCCCC
#
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
 EIS  EIS  N-{(2S,3R,4E)-3-hydroxy-1-[(3-O-sulfo-beta-D-galactopyranosyl)oxy]octadec-4-en-2-yl}dodecanamide  ligand  117  49  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_EIS
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
 EIS  C43  C  CH1    0   0.304    4.7196  -2.1686  -0.7545
 EIS  O    O  O2     0  -0.509    3.4103  -2.2050  -0.3267
 EIS  C44  C  CH1    0  -0.014    5.6025  -1.8163   0.4460
 EIS  O3   O  OH1    0  -0.659    5.3314  -0.5178   0.9018
 EIS  C45  C  CH1    0  -0.001    7.0584  -1.8762   0.0041
 EIS  C46  C  CH1    0  -0.013    7.3750  -3.2254  -0.6367
 EIS  O5   O  OH1    0  -0.670    7.2974  -4.2172   0.3592
 EIS  C47  C  CH1    0  -0.009    6.3763  -3.4743  -1.7691
 EIS  C48  C  CH2    0  -0.166    6.5917  -4.8176  -2.4303
 EIS  O7   O  OH1    0  -0.668    5.7641  -4.9083  -3.5643
 EIS  O6   O  O2     0  -0.492    5.0538  -3.4249  -1.2751
 EIS  O1   O  OH1    0  -0.655    0.6456  -4.1597  -0.1967
 EIS  C2   C  CH1    0   0.014    0.6240  -2.8592   0.3307
 EIS  C1   C  CH1    0  -0.184    1.0960  -1.8314  -0.7249
 EIS  N    N  NH1    0  -0.640    1.1671  -0.5083  -0.1504
 EIS  C    C  CH2    0  -0.140    2.4312  -2.2009  -1.3497
 EIS  C3   C  C1     0  -0.254   -0.7060  -2.4734   0.9152
 EIS  C4   C  C1     0  -0.207   -1.7841  -3.2490   0.9613
 EIS  C5   C  CH2    0  -0.477   -3.0885  -2.8510   1.5757
 EIS  C6   C  CH2    0  -0.416   -4.2427  -2.8376   0.5727
 EIS  C7   C  CH2    0  -0.413   -5.5877  -2.5805   1.2405
 EIS  C8   C  CH2    0  -0.412   -6.7594  -2.5600   0.2669
 EIS  C9   C  CH2    0  -0.411   -8.1005  -2.3559   0.9610
 EIS  C10  C  CH2    0  -0.412   -9.2859  -2.3357   0.0038
 EIS  C11  C  CH2    0  -0.411  -10.6216  -2.1568   0.7146
 EIS  C12  C  CH2    0  -0.412  -11.8159  -2.1382  -0.2316
 EIS  C13  C  CH2    0  -0.411  -13.1472  -1.9707   0.4902
 EIS  C14  C  CH2    0  -0.411  -14.3477  -1.9555  -0.4482
 EIS  C15  C  CH2    0  -0.406  -15.6751  -1.7895   0.2808
 EIS  C16  C  CH2    0  -0.419  -16.8815  -1.7817  -0.6506
 EIS  C17  C  CH3    0  -0.662  -18.1982  -1.6041   0.0929
 EIS  C29  C  CH3    0  -0.662    0.8208  14.4996   0.2448
 EIS  C28  C  CH2    0  -0.418    0.6544  13.2343  -0.5851
 EIS  C27  C  CH2    0  -0.406    0.7692  11.9625   0.2463
 EIS  C26  C  CH2    0  -0.411    0.6045  10.6884  -0.5721
 EIS  C25  C  CH2    0  -0.411    0.7302   9.4178   0.2589
 EIS  C24  C  CH2    0  -0.411    0.5616   8.1442  -0.5596
 EIS  C23  C  CH2    0  -0.411    0.6936   6.8726   0.2688
 EIS  C22  C  CH2    0  -0.412    0.5210   5.6012  -0.5521
 EIS  C21  C  CH2    0  -0.415    0.6553   4.3282   0.2734
 EIS  C20  C  CH2    0  -0.414    0.4753   3.0644  -0.5570
 EIS  C19  C  CH2    0  -0.581    0.6148   1.7995   0.2791
 EIS  C18  C  C      0   0.565    0.3934   0.5323  -0.5178
 EIS  O2   O  O      0  -0.493   -0.4418   0.4616  -1.4077
 EIS  O4   O  OC2    0  -0.619    7.8709  -1.6455   1.1402
 EIS  O10  O  OS    -1  -0.739    8.7705   0.5788   0.5008
 EIS  O9   O  OS     0  -0.735    9.7447  -0.7589   2.3243
 EIS  O8   O  OS     0  -0.737   10.0553  -1.4405  -0.0233
 EIS  H1   H  HCH1   0   0.182    4.8525  -1.3964  -1.5378
 EIS  H2   H  HCH1   0   0.232    5.4300  -2.5658   1.2312
 EIS  H3   H  HOH1   0   0.450    4.4955  -0.5346   1.3765
 EIS  H4   H  HCH1   0   0.244    7.2127  -1.0958  -0.7535
 EIS  H5   H  HCH1   0   0.249    8.3796  -3.1747  -1.0720
 EIS  H6   H  HOH1   0   0.458    7.8941  -4.9347   0.1306
 EIS  H7   H  HCH1   0   0.222    6.5279  -2.6879  -2.5277
 EIS  H8   H  HCH2   0   0.204    7.6549  -4.8945  -2.6950
 EIS  H9   H  HCH2   0   0.203    6.3796  -5.6173  -1.7101
 EIS  H10  H  HOH1   0   0.456    5.8351  -5.8010  -3.9130
 EIS  H11  H  HOH1   0   0.448    0.0161  -4.2088  -0.9252
 EIS  H12  H  HCH1   0   0.245    1.3562  -2.8603   1.1470
 EIS  H13  H  HCH1   0   0.276    0.3575  -1.8010  -1.5301
 EIS  H14  H  HNH1   0   0.388    1.8484  -0.3612   0.5768
 EIS  H15  H  HCH2   0   0.230    2.6811  -1.4554  -2.1145
 EIS  H16  H  HCH2   0   0.228    2.3674  -3.1736  -1.8432
 EIS  H17  H  H      0   0.240   -0.7536  -1.4829   1.3579
 EIS  H20  H  H      0   0.229   -1.7509  -4.2516   0.5417
 EIS  H21  H  HCH2   0   0.226   -3.3337  -3.5605   2.3742
 EIS  H22  H  HCH2   0   0.227   -2.9990  -1.8691   2.0496
 EIS  H23  H  HCH2   0   0.217   -4.0529  -2.0746  -0.1887
 EIS  H24  H  HCH2   0   0.213   -4.2767  -3.7967   0.0446
 EIS  H25  H  HCH2   0   0.208   -5.7619  -3.3531   1.9975
 EIS  H26  H  HCH2   0   0.209   -5.5507  -1.6287   1.7825
 EIS  H27  H  HCH2   0   0.208   -6.6066  -1.7669  -0.4731
 EIS  H28  H  HCH2   0   0.206   -6.7808  -3.5003  -0.2956
 EIS  H29  H  HCH2   0   0.206   -8.2473  -3.1519   1.6995
 EIS  H30  H  HCH2   0   0.206   -8.0778  -1.4184   1.5282
 EIS  H31  H  HCH2   0   0.206   -9.1507  -1.5300  -0.7262
 EIS  H32  H  HCH2   0   0.206   -9.3027  -3.2675  -0.5730
 EIS  H33  H  HCH2   0   0.206  -10.7526  -2.9631   1.4449
 EIS  H34  H  HCH2   0   0.206  -10.6039  -1.2259   1.2929
 EIS  H35  H  HCH2   0   0.206  -11.6912  -1.3274  -0.9579
 EIS  H36  H  HCH2   0   0.206  -11.8319  -3.0665  -0.8139
 EIS  H37  H  HCH2   0   0.206  -13.2685  -2.7805   1.2183
 EIS  H38  H  HCH2   0   0.206  -13.1308  -1.0419   1.0718
 EIS  H39  H  HCH2   0   0.206  -14.2289  -1.1452  -1.1761
 EIS  H40  H  HCH2   0   0.205  -14.3652  -2.8844  -1.0297
 EIS  H41  H  HCH2   0   0.205  -15.7907  -2.5963   1.0133
 EIS  H42  H  HCH2   0   0.205  -15.6588  -0.8580   0.8583
 EIS  H43  H  HCH2   0   0.210  -16.7645  -0.9800  -1.3861
 EIS  H44  H  HCH2   0   0.210  -16.9033  -2.7155  -1.2212
 EIS  H45  H  HCH3   0   0.215  -18.2168  -0.6581   0.6379
 EIS  H46  H  HCH3   0   0.225  -19.0505  -1.6095  -0.5874
 EIS  H47  H  HCH3   0   0.215  -18.3511  -2.4038   0.8206
 EIS  H48  H  HCH3   0   0.215    0.0571  14.5658   1.0222
 EIS  H49  H  HCH3   0   0.215    1.7939  14.5198   0.7396
 EIS  H50  H  HCH3   0   0.225    0.7451  15.3979  -0.3694
 EIS  H51  H  HCH2   0   0.209   -0.3167  13.2501  -1.0901
 EIS  H52  H  HCH2   0   0.210    1.4074  13.2159  -1.3793
 EIS  H53  H  HCH2   0   0.205    1.7423  11.9476   0.7505
 EIS  H54  H  HCH2   0   0.205    0.0174  11.9825   1.0436
 EIS  H55  H  HCH2   0   0.205   -0.3713  10.7005  -1.0710
 EIS  H56  H  HCH2   0   0.206    1.3523  10.6728  -1.3731
 EIS  H57  H  HCH2   0   0.206    1.7074   9.4044   0.7548
 EIS  H58  H  HCH2   0   0.206   -0.0152   9.4341   1.0621
 EIS  H59  H  HCH2   0   0.206   -0.4174   8.1560  -1.0520
 EIS  H60  H  HCH2   0   0.206    1.3041   8.1303  -1.3655
 EIS  H61  H  HCH2   0   0.207    1.6739   6.8589   0.7586
 EIS  H62  H  HCH2   0   0.207   -0.0471   6.8867   1.0762
 EIS  H63  H  HCH2   0   0.208   -0.4600   5.6143  -1.0402
 EIS  H64  H  HCH2   0   0.208    1.2604   5.5883  -1.3607
 EIS  H65  H  HCH2   0   0.211    1.6374   4.3123   0.7590
 EIS  H66  H  HCH2   0   0.211   -0.0829   4.3395   1.0832
 EIS  H67  H  HCH2   0   0.224   -0.5062   3.0795  -1.0364
 EIS  H68  H  HCH2   0   0.223    1.2137   3.0523  -1.3648
 EIS  H69  H  HCH2   0   0.243    1.5902   1.7808   0.7728
 EIS  H70  H  HCH2   0   0.267   -0.1291   1.8076   1.0840
 EIS  S    S  S      0   1.567    9.2268  -0.7351   0.9588

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
 EIS  C29  C28  single  1.522  0.020  1.522
 EIS  C28  C27  single  1.524  0.020  1.524
 EIS  C27  C26  single  1.523  0.020  1.523
 EIS  C25  C26  single  1.524  0.020  1.524
 EIS  C25  C24  single  1.523  0.020  1.523
 EIS  C24  C23  single  1.523  0.020  1.523
 EIS  C23  C22  single  1.523  0.020  1.523
 EIS  C22  C21  single  1.523  0.020  1.523
 EIS  C21  C20  single  1.523  0.020  1.523
 EIS  C20  C19  single  1.523  0.020  1.523
 EIS  O2   C18  double  1.222  0.020  1.222
 EIS  C19  C18  single  1.513  0.020  1.513
 EIS  C18  N    single  1.348  0.020  1.348
 EIS  C9   C8   single  1.524  0.020  1.524
 EIS  C9   C10  single  1.524  0.020  1.524
 EIS  N    C1   single  1.444  0.020  1.444
 EIS  C12  C11  single  1.524  0.020  1.524
 EIS  C12  C13  single  1.524  0.020  1.524
 EIS  C11  C10  single  1.524  0.020  1.524
 EIS  C7   C8   single  1.524  0.020  1.524
 EIS  C7   C6   single  1.524  0.020  1.524
 EIS  C3   C4   double  1.329  0.020  1.329
 EIS  C3   C2   single  1.503  0.020  1.503
 EIS  C14  C13  single  1.524  0.020  1.524
 EIS  C14  C15  single  1.524  0.020  1.524
 EIS  C5   C4   single  1.496  0.020  1.496
 EIS  C5   C6   single  1.529  0.020  1.529
 EIS  C1   C2   single  1.547  0.020  1.547
 EIS  C1   C    single  1.520  0.020  1.520
 EIS  C16  C15  single  1.524  0.020  1.524
 EIS  C16  C17  single  1.523  0.020  1.523
 EIS  C2   O1   single  1.403  0.020  1.403
 EIS  C    O    single  1.416  0.020  1.416
 EIS  O    C43  single  1.378  0.020  1.378
 EIS  C43  O6   single  1.400  0.020  1.400
 EIS  C43  C44  single  1.531  0.020  1.531
 EIS  O3   C44  single  1.403  0.020  1.403
 EIS  O6   C47  single  1.413  0.020  1.413
 EIS  C44  C45  single  1.523  0.020  1.523
 EIS  C47  C48  single  1.513  0.020  1.513
 EIS  C47  C46  single  1.530  0.020  1.530
 EIS  O7   C48  single  1.407  0.020  1.407
 EIS  C45  C46  single  1.527  0.020  1.527
 EIS  C45  O4   single  1.416  0.020  1.416
 EIS  C46  O5   single  1.408  0.020  1.408
 EIS  O4   S    single  1.643  0.020  1.643
 EIS  O8   S    deloc   1.466  0.020  1.466
 EIS  S    O9   deloc   1.461  0.020  1.461
 EIS  S    O10  deloc   1.464  0.020  1.464
 EIS  C43  H1   single  0.970  0.020  1.090
 EIS  C44  H2   single  0.970  0.020  1.090
 EIS  O3   H3   single  0.850  0.020  0.980
 EIS  C45  H4   single  0.970  0.020  1.090
 EIS  C46  H5   single  0.970  0.020  1.090
 EIS  O5   H6   single  0.850  0.020  0.980
 EIS  C47  H7   single  0.970  0.020  1.090
 EIS  C48  H8   single  0.970  0.020  1.090
 EIS  C48  H9   single  0.970  0.020  1.090
 EIS  O7   H10  single  0.850  0.020  0.980
 EIS  O1   H11  single  0.850  0.020  0.980
 EIS  C2   H12  single  0.970  0.020  1.090
 EIS  C1   H13  single  0.970  0.020  1.090
 EIS  N    H14  single  0.860  0.020  1.020
 EIS  C    H15  single  0.970  0.020  1.090
 EIS  C    H16  single  0.970  0.020  1.090
 EIS  C3   H17  single  0.930  0.020  1.080
 EIS  C4   H20  single  0.930  0.020  1.080
 EIS  C5   H21  single  0.970  0.020  1.090
 EIS  C5   H22  single  0.970  0.020  1.090
 EIS  C6   H23  single  0.970  0.020  1.090
 EIS  C6   H24  single  0.970  0.020  1.090
 EIS  C7   H25  single  0.970  0.020  1.090
 EIS  C7   H26  single  0.970  0.020  1.090
 EIS  C8   H27  single  0.970  0.020  1.090
 EIS  C8   H28  single  0.970  0.020  1.090
 EIS  C9   H29  single  0.970  0.020  1.090
 EIS  C9   H30  single  0.970  0.020  1.090
 EIS  C10  H31  single  0.970  0.020  1.090
 EIS  C10  H32  single  0.970  0.020  1.090
 EIS  C11  H33  single  0.970  0.020  1.090
 EIS  C11  H34  single  0.970  0.020  1.090
 EIS  C12  H35  single  0.970  0.020  1.090
 EIS  C12  H36  single  0.970  0.020  1.090
 EIS  C13  H37  single  0.970  0.020  1.090
 EIS  C13  H38  single  0.970  0.020  1.090
 EIS  C14  H39  single  0.970  0.020  1.090
 EIS  C14  H40  single  0.970  0.020  1.090
 EIS  C15  H41  single  0.970  0.020  1.090
 EIS  C15  H42  single  0.970  0.020  1.090
 EIS  C16  H43  single  0.970  0.020  1.090
 EIS  C16  H44  single  0.970  0.020  1.090
 EIS  C17  H45  single  0.970  0.020  1.090
 EIS  C17  H46  single  0.970  0.020  1.090
 EIS  C17  H47  single  0.970  0.020  1.090
 EIS  C29  H48  single  0.970  0.020  1.090
 EIS  C29  H49  single  0.970  0.020  1.090
 EIS  C29  H50  single  0.970  0.020  1.090
 EIS  C28  H51  single  0.970  0.020  1.090
 EIS  C28  H52  single  0.970  0.020  1.090
 EIS  C27  H53  single  0.970  0.020  1.090
 EIS  C27  H54  single  0.970  0.020  1.090
 EIS  C26  H55  single  0.970  0.020  1.090
 EIS  C26  H56  single  0.970  0.020  1.090
 EIS  C25  H57  single  0.970  0.020  1.090
 EIS  C25  H58  single  0.970  0.020  1.090
 EIS  C24  H59  single  0.970  0.020  1.090
 EIS  C24  H60  single  0.970  0.020  1.090
 EIS  C23  H61  single  0.970  0.020  1.090
 EIS  C23  H62  single  0.970  0.020  1.090
 EIS  C22  H63  single  0.970  0.020  1.090
 EIS  C22  H64  single  0.970  0.020  1.090
 EIS  C21  H65  single  0.970  0.020  1.090
 EIS  C21  H66  single  0.970  0.020  1.090
 EIS  C20  H67  single  0.970  0.020  1.090
 EIS  C20  H68  single  0.970  0.020  1.090
 EIS  C19  H69  single  0.970  0.020  1.090
 EIS  C19  H70  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
 EIS  H1   C43  O6   109.50  3.000
 EIS  H1   C43  C44  108.96  3.000
 EIS  O6   C43  C44  111.12  3.000
 EIS  H1   C43  O    110.60  3.000
 EIS  C44  C43  O    108.09  3.000
 EIS  O6   C43  O    108.57  3.000
 EIS  C    O    C43  115.63  3.000
 EIS  H2   C44  C45  109.30  3.000
 EIS  H2   C44  O3   111.64  3.000
 EIS  C45  C44  O3   108.39  3.000
 EIS  H2   C44  C43  108.23  3.000
 EIS  C45  C44  C43  108.34  3.000
 EIS  O3   C44  C43  110.88  3.000
 EIS  H3   O3   C44  108.20  3.000
 EIS  H4   C45  O4   110.92  3.000
 EIS  H4   C45  C46  108.01  3.000
 EIS  O4   C45  C46  111.21  3.000
 EIS  H4   C45  C44  107.85  3.000
 EIS  O4   C45  C44  108.03  3.000
 EIS  C46  C45  C44  110.78  3.000
 EIS  H5   C46  C47  108.17  3.000
 EIS  H5   C46  O5   111.35  3.000
 EIS  C47  C46  O5   111.90  3.000
 EIS  H5   C46  C45  108.42  3.000
 EIS  O5   C46  C45  108.32  3.000
 EIS  C47  C46  C45  108.60  3.000
 EIS  H6   O5   C46  108.88  3.000
 EIS  H7   C47  O6   110.14  3.000
 EIS  H7   C47  C48  108.23  3.000
 EIS  O6   C47  C48  108.49  3.000
 EIS  H7   C47  C46  107.66  3.000
 EIS  C48  C47  C46  112.02  3.000
 EIS  O6   C47  C46  110.27  3.000
 EIS  H9   C48  H8   107.12  3.000
 EIS  H9   C48  O7   111.62  3.000
 EIS  H8   C48  O7   111.76  3.000
 EIS  H9   C48  C47  109.44  3.000
 EIS  H8   C48  C47  107.78  3.000
 EIS  O7   C48  C47  109.02  3.000
 EIS  H10  O7   C48  108.00  3.000
 EIS  C47  O6   C43  112.63  3.000
 EIS  H11  O1   C2   108.73  3.000
 EIS  H12  C2   C3   107.55  3.000
 EIS  H12  C2   C1   107.75  3.000
 EIS  C3   C2   C1   111.39  3.000
 EIS  H12  C2   O1   105.58  3.000
 EIS  C1   C2   O1   110.76  3.000
 EIS  C3   C2   O1   113.43  3.000
 EIS  H13  C1   C    107.31  3.000
 EIS  H13  C1   N    107.51  3.000
 EIS  C    C1   N    110.06  3.000
 EIS  H13  C1   C2   108.36  3.000
 EIS  C    C1   C2   112.77  3.000
 EIS  N    C1   C2   110.62  3.000
 EIS  H14  N    C18  118.18  3.000
 EIS  H14  N    C1   117.02  3.000
 EIS  C18  N    C1   124.79  3.000
 EIS  H16  C    H15  107.67  3.000
 EIS  H16  C    C1   110.54  3.000
 EIS  H15  C    C1   108.76  3.000
 EIS  H16  C    O    111.35  3.000
 EIS  H15  C    O    110.37  3.000
 EIS  C1   C    O    108.13  3.000
 EIS  H17  C3   C4   118.86  3.000
 EIS  H17  C3   C2   115.56  3.000
 EIS  C4   C3   C2   125.56  3.000
 EIS  H20  C4   C5   115.50  3.000
 EIS  H20  C4   C3   120.00  3.000
 EIS  C5   C4   C3   124.50  3.000
 EIS  H22  C5   H21  106.48  3.000
 EIS  H22  C5   C6   109.76  3.000
 EIS  H21  C5   C6   108.34  3.000
 EIS  H22  C5   C4   110.21  3.000
 EIS  H21  C5   C4   108.79  3.000
 EIS  C6   C5   C4   113.03  3.000
 EIS  H24  C6   H23  106.28  3.000
 EIS  H24  C6   C7   109.37  3.000
 EIS  H23  C6   C7   109.90  3.000
 EIS  H24  C6   C5   109.39  3.000
 EIS  H23  C6   C5   109.36  3.000
 EIS  C7   C6   C5   112.36  3.000
 EIS  H26  C7   H25  106.03  3.000
 EIS  H26  C7   C8   109.29  3.000
 EIS  H25  C7   C8   109.19  3.000
 EIS  H26  C7   C6   109.48  3.000
 EIS  H25  C7   C6   108.92  3.000
 EIS  C8   C7   C6   113.65  3.000
 EIS  H28  C8   H27  106.10  3.000
 EIS  H28  C8   C9   109.36  3.000
 EIS  H27  C8   C9   109.48  3.000
 EIS  H28  C8   C7   109.36  3.000
 EIS  H27  C8   C7   109.52  3.000
 EIS  C9   C8   C7   112.80  3.000
 EIS  H30  C9   H29  105.99  3.000
 EIS  H30  C9   C10  109.26  3.000
 EIS  H29  C9   C10  109.20  3.000
 EIS  H30  C9   C8   109.39  3.000
 EIS  H29  C9   C8   109.13  3.000
 EIS  C10  C9   C8   113.60  3.000
 EIS  H32  C10  H31  106.05  3.000
 EIS  H32  C10  C11  109.38  3.000
 EIS  H31  C10  C11  109.43  3.000
 EIS  H32  C10  C9   109.35  3.000
 EIS  H31  C10  C9   109.41  3.000
 EIS  C11  C10  C9   112.98  3.000
 EIS  H34  C11  H33  105.98  3.000
 EIS  H34  C11  C12  109.27  3.000
 EIS  H33  C11  C12  109.22  3.000
 EIS  H34  C11  C10  109.37  3.000
 EIS  H33  C11  C10  109.23  3.000
 EIS  C12  C11  C10  113.50  3.000
 EIS  H36  C12  H35  106.03  3.000
 EIS  H36  C12  C13  109.39  3.000
 EIS  H35  C12  C13  109.40  3.000
 EIS  H36  C12  C11  109.33  3.000
 EIS  H35  C12  C11  109.36  3.000
 EIS  C13  C12  C11  113.08  3.000
 EIS  H38  C13  H37  105.98  3.000
 EIS  H38  C13  C14  109.28  3.000
 EIS  H37  C13  C14  109.23  3.000
 EIS  H38  C13  C12  109.36  3.000
 EIS  H37  C13  C12  109.28  3.000
 EIS  C14  C13  C12  113.44  3.000
 EIS  H40  C14  H39  106.02  3.000
 EIS  H40  C14  C15  109.41  3.000
 EIS  H39  C14  C15  109.38  3.000
 EIS  H40  C14  C13  109.32  3.000
 EIS  H39  C14  C13  109.33  3.000
 EIS  C15  C14  C13  113.13  3.000
 EIS  H42  C15  H41  105.96  3.000
 EIS  H42  C15  C16  109.24  3.000
 EIS  H41  C15  C16  109.19  3.000
 EIS  H42  C15  C14  109.37  3.000
 EIS  H41  C15  C14  109.36  3.000
 EIS  C16  C15  C14  113.44  3.000
 EIS  H44  C16  H43  106.07  3.000
 EIS  H44  C16  C17  109.68  3.000
 EIS  H43  C16  C17  109.59  3.000
 EIS  H44  C16  C15  109.27  3.000
 EIS  H43  C16  C15  109.26  3.000
 EIS  C17  C16  C15  112.75  3.000
 EIS  H47  C17  H46  107.61  3.000
 EIS  H47  C17  H45  107.43  3.000
 EIS  H46  C17  H45  107.60  3.000
 EIS  H47  C17  C16  111.17  3.000
 EIS  H46  C17  C16  111.76  3.000
 EIS  H45  C17  C16  111.07  3.000
 EIS  H50  C29  H49  107.56  3.000
 EIS  H50  C29  H48  107.61  3.000
 EIS  H49  C29  H48  107.44  3.000
 EIS  H50  C29  C28  111.71  3.000
 EIS  H49  C29  C28  111.09  3.000
 EIS  H48  C29  C28  111.23  3.000
 EIS  H52  C28  H51  106.01  3.000
 EIS  H52  C28  C27  109.27  3.000
 EIS  H51  C28  C27  109.30  3.000
 EIS  H52  C28  C29  109.54  3.000
 EIS  H51  C28  C29  109.66  3.000
 EIS  C27  C28  C29  112.83  3.000
 EIS  H54  C27  H53  105.94  3.000
 EIS  H54  C27  C26  109.38  3.000
 EIS  H53  C27  C26  109.37  3.000
 EIS  H54  C27  C28  109.27  3.000
 EIS  H53  C27  C28  109.22  3.000
 EIS  C26  C27  C28  113.38  3.000
 EIS  H56  C26  H55  105.96  3.000
 EIS  H56  C26  C25  109.30  3.000
 EIS  H55  C26  C25  109.32  3.000
 EIS  H56  C26  C27  109.32  3.000
 EIS  H55  C26  C27  109.37  3.000
 EIS  C25  C26  C27  113.31  3.000
 EIS  H58  C25  H57  105.97  3.000
 EIS  H58  C25  C24  109.33  3.000
 EIS  H57  C25  C24  109.36  3.000
 EIS  H58  C25  C26  109.34  3.000
 EIS  H57  C25  C26  109.30  3.000
 EIS  C24  C25  C26  113.27  3.000
 EIS  H60  C24  H59  105.96  3.000
 EIS  H60  C24  C23  109.31  3.000
 EIS  H59  C24  C23  109.31  3.000
 EIS  H60  C24  C25  109.32  3.000
 EIS  H59  C24  C25  109.34  3.000
 EIS  C23  C24  C25  113.33  3.000
 EIS  H62  C23  H61  105.99  3.000
 EIS  H62  C23  C22  109.34  3.000
 EIS  H61  C23  C22  109.38  3.000
 EIS  H62  C23  C24  109.35  3.000
 EIS  H61  C23  C24  109.33  3.000
 EIS  C22  C23  C24  113.19  3.000
 EIS  H64  C22  H63  105.99  3.000
 EIS  H64  C22  C21  109.31  3.000
 EIS  H63  C22  C21  109.29  3.000
 EIS  H64  C22  C23  109.33  3.000
 EIS  H63  C22  C23  109.36  3.000
 EIS  C21  C22  C23  113.30  3.000
 EIS  H66  C21  H65  106.05  3.000
 EIS  H66  C21  C20  109.39  3.000
 EIS  H65  C21  C20  109.61  3.000
 EIS  H66  C21  C22  109.42  3.000
 EIS  H65  C21  C22  109.35  3.000
 EIS  C20  C21  C22  112.81  3.000
 EIS  H68  C20  H67  106.40  3.000
 EIS  H68  C20  C19  109.53  3.000
 EIS  H67  C20  C19  109.55  3.000
 EIS  H68  C20  C21  109.38  3.000
 EIS  H67  C20  C21  109.52  3.000
 EIS  C19  C20  C21  112.28  3.000
 EIS  H70  C19  H69  105.90  3.000
 EIS  H70  C19  C18  107.07  3.000
 EIS  H69  C19  C18  110.74  3.000
 EIS  H70  C19  C20  109.57  3.000
 EIS  H69  C19  C20  110.11  3.000
 EIS  C18  C19  C20  113.15  3.000
 EIS  O2   C18  C19  122.13  3.000
 EIS  C19  C18  N    114.77  3.000
 EIS  O2   C18  N    123.09  3.000
 EIS  S    O4   C45  118.37  3.000
 EIS  O8   S    O9   114.71  3.000
 EIS  O9   S    O10  114.68  3.000
 EIS  O8   S    O10  113.47  3.000
 EIS  O10  S    O4   105.94  3.000
 EIS  O9   S    O4   100.39  3.000
 EIS  O8   S    O4   105.89  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
 EIS  CONST_01  O2   C18  N    C1      0.00   0.0  0
 EIS  CONST_02  C19  C18  N    C1    180.00   0.0  0
 EIS  CONST_03  H14  N    C18  C19     0.00   0.0  0
 EIS  Var_01    C1   C    O    C43  -163.47  30.0  1
 EIS  Var_02    O8   S    O4   C45   -60.10  30.0  3
 EIS  Var_03    C5   C4   C3   C2    178.62   0.0  2
 EIS  Var_04    C20  C19  C18  N     144.41  30.0  1
 EIS  Var_05    C6   C5   C4   C3    118.59  30.0  2
 EIS  Var_06    C7   C6   C5   C4    173.72  30.0  3
 EIS  Var_07    C8   C7   C6   C5    179.96  30.0  2
 EIS  Var_08    C9   C8   C7   C6    177.75  30.0  3
 EIS  Var_09    C10  C9   C8   C7   -179.87  30.0  2
 EIS  Var_10    C11  C10  C9   C8    178.93  30.0  3
 EIS  Var_11    C12  C11  C10  C9   -179.86  30.0  2
 EIS  Var_12    C13  C12  C11  C10   179.51  30.0  1
 EIS  Var_13    C14  C13  C12  C11  -179.81  30.0  3
 EIS  Var_14    C15  C14  C13  C12   179.93  30.0  1
 EIS  Var_15    C16  C15  C14  C13  -179.65  30.0  3
 EIS  Var_16    C17  C16  C15  C14  -179.55  30.0  1
 EIS  Var_17    C26  C27  C28  C29   180.00  30.0  3
 EIS  Var_18    C25  C26  C27  C28   179.56  30.0  3
 EIS  Var_19    C24  C25  C26  C27   179.85  30.0  1
 EIS  Var_20    C23  C24  C25  C26   179.73  30.0  3
 EIS  Var_21    C22  C23  C24  C25   179.85  30.0  3
 EIS  Var_22    C21  C22  C23  C24   179.88  30.0  3
 EIS  Var_23    C20  C21  C22  C23   179.77  30.0  3
 EIS  Var_24    C19  C20  C21  C22   179.88  30.0  3
 EIS  Var_25    C18  C19  C20  C21   178.07  30.0  3
 EIS  Var_26    H45  C17  C16  C15    60.32  30.0  3
 EIS  Var_27    H48  C29  C28  C27   -60.29  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
 EIS  chir_01  C43  O   O6   C44  positiv
 EIS  chir_02  C44  O3  C43  C45  negativ
 EIS  chir_03  C45  O4  C46  C44  negativ
 EIS  chir_04  C46  O5  C45  C47  positiv
 EIS  chir_05  C47  O6  C46  C48  negativ
 EIS  chir_06  C2   C3  C1   O1   positiv
 EIS  chir_07  C1   N   C2   C    positiv

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 EIS  plan-1  C1   0.020
 EIS  plan-1  N    0.020
 EIS  plan-1  C19  0.020
 EIS  plan-1  C18  0.020
 EIS  plan-1  O2   0.020
 EIS  plan-1  H14  0.020
 EIS  plan-2  C2   0.020
 EIS  plan-2  C3   0.020
 EIS  plan-2  C4   0.020
 EIS  plan-2  C5   0.020
 EIS  plan-2  H17  0.020
 EIS  plan-2  H20  0.020

