# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue May 19 18:29:43 2020
#   Inital geometry file: a 251 line input string
#   Ligand name: N-[(2S,3S,4R)-3,4-dihydroxy-8-oxo-8-[(6-phenylhexyl)amino]-1-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}octan-2-yl]dodecanamide (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCC(=O)NCCCCCCc2ccccc2
#
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
 ELM  ELM  'N-[(2S,3S,4R)-3,4-dihydroxy-8-oxo-8-[(6-phenylhexyl)amino]-1-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}octan-2-yl]dodecanamide (non-preferred name)'  ligand  116  50  .  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_ELM
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
 ELM  C1   C  CH2   0  -0.588    4.0518   -0.8235   0.6533
 ELM  O1   O  O     0  -0.511   -4.9505   -1.2404   1.2185
 ELM  O2   O  OH1   0  -0.654    0.0719    0.1297   1.6483
 ELM  C2   C  CH2   0  -0.409    5.0739   -1.7491   1.2904
 ELM  C3   C  CH2   0  -0.417    5.8186   -2.5682   0.2442
 ELM  O3   O  OH1   0  -0.657    0.1904    3.7722   1.4018
 ELM  C4   C  CH2   0  -0.413    6.8189   -3.5473   0.8444
 ELM  C5   C  CH2   0  -0.412    7.5869   -4.3349  -0.2092
 ELM  C6   C  CH2   0  -0.412    8.5814   -5.3271   0.3801
 ELM  C7   C  CH2   0  -0.412    9.3526   -6.1046  -0.6787
 ELM  C8   C  CR16  0  -0.316  -15.8420   -0.6480   0.2743
 ELM  C9   C  CR16  0  -0.239  -16.9858   -1.3942   0.5280
 ELM  C10  C  CR16  0  -0.276  -17.3094   -2.4730  -0.2846
 ELM  C11  C  CR16  0  -0.240  -16.4813   -2.7974  -1.3517
 ELM  C12  C  CR16  0  -0.312  -15.3392   -2.0477  -1.6005
 ELM  C13  C  CR6   0   0.138  -15.0028   -0.9630  -0.7924
 ELM  C14  C  CH2   0  -0.505  -13.7410   -0.1853  -1.0397
 ELM  C15  C  CH2   0  -0.410  -12.5337   -0.8014  -0.3308
 ELM  C16  C  CH2   0  -0.417  -11.2475   -0.0245  -0.5783
 ELM  C17  C  CH2   0  -0.417  -10.0404   -0.6348   0.1220
 ELM  C18  C  CH2   0  -0.472   -8.7531    0.1359  -0.1388
 ELM  C21  C  C     0   0.562   -5.1256   -0.1896   0.6126
 ELM  N1   N  NH1   0  -0.646   -6.3480    0.2473   0.2767
 ELM  C19  C  CH2   0  -0.234   -7.5600   -0.4930   0.5617
 ELM  C22  C  CH2   0  -0.580   -3.9754    0.6868   0.1620
 ELM  C23  C  CH2   0  -0.417   -2.8098    0.6904   1.1416
 ELM  C25  C  CH1   0   0.022   -0.4146    1.4477   1.5407
 ELM  C26  C  CH1   0   0.026    0.6550    2.4756   1.1123
 ELM  C27  C  CH1   0  -0.181    2.0381    2.2015   1.7374
 ELM  C28  C  CH2   0  -0.130    2.9577    3.4154   1.7385
 ELM  O4   O  O2    0  -0.494    3.1672    3.8259   0.4025
 ELM  C31  C  CH1   0   0.254    4.3028    4.5983   0.1970
 ELM  C32  C  CH1   0  -0.017    4.2254    5.2202  -1.2005
 ELM  O5   O  OH1   0  -0.668    3.0270    5.9224  -1.4151
 ELM  C33  C  CH1   0   0.004    4.3326    4.1319  -2.2618
 ELM  O6   O  OH1   0  -0.677    4.3862    4.6709  -3.5616
 ELM  C34  C  CH1   0  -0.002    5.6069    3.3187  -2.0438
 ELM  O7   O  OH1   0  -0.673    6.7626    4.0886  -2.2693
 ELM  C30  C  CH1   0  -0.013    5.6224    2.8006  -0.6132
 ELM  C29  C  CH2   0  -0.162    6.8823    2.0321  -0.2800
 ELM  O8   O  OH1   0  -0.657    6.7037    1.4092   0.9708
 ELM  O9   O  O2    0  -0.500    5.4859    3.8564   0.3239
 ELM  N2   N  NH1   0  -0.644    2.6796    1.1137   1.0317
 ELM  C20  C  C     0   0.579    3.3936    0.1352   1.6232
 ELM  O    O  O     0  -0.499    3.4864    0.0207   2.8359
 ELM  C40  C  CH2   0  -0.412   10.3454   -7.1010  -0.0931
 ELM  C41  C  CH2   0  -0.406   11.1180   -7.8761  -1.1525
 ELM  C42  C  CH2   0  -0.420   12.1098   -8.8737  -0.5667
 ELM  C43  C  CH3   0  -0.662   12.8777   -9.6434  -1.6322
 ELM  H1   H  HCH2  0   0.251    4.5269   -0.2447  -0.1443
 ELM  H2   H  HCH2  0   0.264    3.2667   -1.4100   0.1631
 ELM  H3   H  HOH1  0   0.440    0.3823   -0.1577   0.7835
 ELM  H4   H  HCH2  0   0.220    5.7933   -1.1612   1.8648
 ELM  H5   H  HCH2  0   0.217    4.5811   -2.4189   1.9997
 ELM  H6   H  HCH2  0   0.209    5.1000   -3.1186  -0.3734
 ELM  H7   H  HCH2  0   0.208    6.3423   -1.8866  -0.4359
 ELM  H8   H  HOH1  0   0.445   -0.0105    3.8262   2.3430
 ELM  H9   H  HCH2  0   0.207    7.5278   -3.0026   1.4778
 ELM  H10  H  HCH2  0   0.208    6.2934   -4.2434   1.5074
 ELM  H11  H  HCH2  0   0.207    6.8769   -4.8704  -0.8494
 ELM  H12  H  HCH2  0   0.206    8.1174   -3.6361  -0.8657
 ELM  H13  H  HCH2  0   0.206    9.2890   -4.7936   1.0247
 ELM  H14  H  HCH2  0   0.206    8.0505   -6.0304   1.0313
 ELM  H15  H  HCH2  0   0.206    8.6447   -6.6352  -1.3253
 ELM  H16  H  HCH2  0   0.206    9.8851   -5.4006  -1.3279
 ELM  H18  H  HCR6  0   0.252  -17.6277   -1.1289   1.3587
 ELM  H19  H  HCR6  0   0.252  -18.2023   -3.0535  -0.0907
 ELM  H20  H  HCR6  0   0.252  -16.7269   -3.6336  -1.9942
 ELM  H21  H  HCR6  0   0.243  -14.7011   -2.3067  -2.4381
 ELM  H22  H  HCH2  0   0.236  -13.5414   -0.1404  -2.1141
 ELM  H23  H  HCH2  0   0.236  -13.8695    0.8467  -0.7018
 ELM  H24  H  HCH2  0   0.220  -12.7326   -0.8496   0.7446
 ELM  H25  H  HCH2  0   0.220  -12.4074   -1.8362  -0.6657
 ELM  H26  H  HCH2  0   0.213  -11.0567    0.0243  -1.6558
 ELM  H27  H  HCH2  0   0.214  -11.3782    1.0108  -0.2453
 ELM  H28  H  HCH2  0   0.216  -10.2271   -0.6764   1.2002
 ELM  H29  H  HCH2  0   0.216   -9.9154   -1.6720  -0.2064
 ELM  H30  H  HCH2  0   0.228   -8.5614    0.1748  -1.2158
 ELM  H31  H  HCH2  0   0.228   -8.8728    1.1714   0.1966
 ELM  H32  H  HNH1  0   0.398   -6.4328    1.1309  -0.1990
 ELM  H33  H  HCH2  0   0.227   -7.7377   -0.5255   1.6415
 ELM  H34  H  HCH2  0   0.229   -7.4410   -1.5282   0.2312
 ELM  H35  H  HCH2  0   0.265   -3.6349    0.3015  -0.8058
 ELM  H36  H  HCH2  0   0.247   -4.3221    1.7064  -0.0258
 ELM  H37  H  HCH2  0   0.225   -3.1394    1.0868   2.1070
 ELM  H38  H  HCH2  0   0.228   -2.4838   -0.3349   1.3198
 ELM  H39  H  HCH2  0   0.220   -1.3519    1.1803  -0.3724
 ELM  H40  H  HCH2  0   0.231   -1.9451    2.5635   0.5226
 ELM  H41  H  HCH1  0   0.220   -0.7184    1.7135   2.5625
 ELM  H42  H  HCH1  0   0.228    0.7643    2.4463   0.0211
 ELM  H43  H  HCH1  0   0.266    1.9114    1.8953   2.7790
 ELM  H44  H  HCH2  0   0.217    2.5361    4.2337   2.3322
 ELM  H45  H  HCH2  0   0.228    3.8977    3.1151   2.2135
 ELM  H46  H  HCH1  0   0.229    4.3798    5.3890   0.9567
 ELM  H47  H  HCH1  0   0.229    5.0928    5.8851  -1.2987
 ELM  H48  H  HOH1  0   0.459    3.1016    6.7941  -1.0162
 ELM  H49  H  HCH1  0   0.218    3.4753    3.4513  -2.1589
 ELM  H50  H  HOH1  0   0.454    3.6793    5.3194  -3.6506
 ELM  H51  H  HCH1  0   0.232    5.5802    2.4449  -2.7129
 ELM  H52  H  HOH1  0   0.451    6.6651    4.5245  -3.1230
 ELM  H53  H  HCH1  0   0.221    4.7829    2.1008  -0.5217
 ELM  H54  H  HCH2  0   0.202    7.0445    1.2972  -1.0791
 ELM  H55  H  HCH2  0   0.207    7.7479    2.7048  -0.2772
 ELM  H56  H  HOH1  0   0.454    7.4673    0.8493   1.1345
 ELM  H57  H  HNH1  0   0.394    2.7256    1.1877   0.0276
 ELM  H58  H  HCH2  0   0.206   11.0524   -6.5709   0.5549
 ELM  H59  H  HCH2  0   0.206    9.8125   -7.8061   0.5546
 ELM  H60  H  HCH2  0   0.206   10.4117   -8.4061  -1.8015
 ELM  H61  H  HCH2  0   0.205   11.6524   -7.1716  -1.7999
 ELM  H62  H  HCH2  0   0.210   12.8145   -8.3436   0.0818
 ELM  H63  H  HCH2  0   0.210   11.5751   -9.5771   0.0795
 ELM  H64  H  HCH3  0   0.216   13.4480   -8.9673  -2.2718
 ELM  H65  H  HCH3  0   0.225   13.5801  -10.3505  -1.1890
 ELM  H66  H  HCH3  0   0.216   12.2001  -10.2084  -2.2747
 ELM  C24  C  CH2   0  -0.455   -1.6387    1.5201   0.6310
 ELM  H17  H  HCR6  0   0.244  -15.6020    0.1956   0.9117

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
 ELM  C31  O9   single    1.402  0.020  1.402
 ELM  C31  C32  single    1.532  0.020  1.532
 ELM  C31  O4   single    1.389  0.020  1.389
 ELM  O9   C30  single    1.418  0.020  1.418
 ELM  O5   C32  single    1.406  0.020  1.406
 ELM  C32  C33  single    1.524  0.020  1.524
 ELM  O8   C29  single    1.409  0.020  1.409
 ELM  O3   C26  single    1.407  0.020  1.407
 ELM  C28  O4   single    1.413  0.020  1.413
 ELM  C28  C27  single    1.523  0.020  1.523
 ELM  O7   C34  single    1.407  0.020  1.407
 ELM  C30  C29  single    1.513  0.020  1.513
 ELM  C30  C34  single    1.522  0.020  1.522
 ELM  C33  C34  single    1.527  0.020  1.527
 ELM  C33  O6   single    1.408  0.020  1.408
 ELM  C26  C27  single    1.542  0.020  1.542
 ELM  C26  C25  single    1.544  0.020  1.544
 ELM  C27  N2   single    1.447  0.020  1.447
 ELM  O2   C25  single    1.409  0.020  1.409
 ELM  C24  C25  single    1.527  0.020  1.527
 ELM  C24  C23  single    1.523  0.020  1.523
 ELM  N2   C20  single    1.348  0.020  1.348
 ELM  O    C20  double    1.222  0.020  1.222
 ELM  C20  C1   single    1.514  0.020  1.514
 ELM  C23  C22  single    1.523  0.020  1.523
 ELM  C22  C21  single    1.515  0.020  1.515
 ELM  C9   C10  aromatic  1.389  0.020  1.389
 ELM  C9   C8   aromatic  1.389  0.020  1.389
 ELM  C1   C2   single    1.519  0.020  1.519
 ELM  C10  C11  aromatic  1.389  0.020  1.389
 ELM  C8   C13  aromatic  1.393  0.020  1.393
 ELM  C2   C3   single    1.523  0.020  1.523
 ELM  C21  N1   single    1.341  0.020  1.341
 ELM  C21  O1   double    1.226  0.020  1.226
 ELM  N1   C19  single    1.449  0.020  1.449
 ELM  C11  C12  aromatic  1.389  0.020  1.389
 ELM  C3   C4   single    1.523  0.020  1.523
 ELM  C13  C12  aromatic  1.394  0.020  1.394
 ELM  C13  C14  single    1.503  0.020  1.503
 ELM  C15  C14  single    1.530  0.020  1.530
 ELM  C15  C16  single    1.523  0.020  1.523
 ELM  C19  C18  single    1.520  0.020  1.520
 ELM  C17  C16  single    1.523  0.020  1.523
 ELM  C17  C18  single    1.523  0.020  1.523
 ELM  C4   C5   single    1.523  0.020  1.523
 ELM  C5   C6   single    1.523  0.020  1.523
 ELM  C6   C7   single    1.523  0.020  1.523
 ELM  C7   C40  single    1.524  0.020  1.524
 ELM  C41  C40  single    1.523  0.020  1.523
 ELM  C41  C42  single    1.524  0.020  1.524
 ELM  C42  C43  single    1.522  0.020  1.522
 ELM  C1   H1   single    0.970  0.020  1.090
 ELM  C1   H2   single    0.970  0.020  1.090
 ELM  O2   H3   single    0.850  0.020  0.980
 ELM  C2   H4   single    0.970  0.020  1.090
 ELM  C2   H5   single    0.970  0.020  1.090
 ELM  C3   H6   single    0.970  0.020  1.090
 ELM  C3   H7   single    0.970  0.020  1.090
 ELM  O3   H8   single    0.850  0.020  0.980
 ELM  C4   H9   single    0.970  0.020  1.090
 ELM  C4   H10  single    0.970  0.020  1.090
 ELM  C5   H11  single    0.970  0.020  1.090
 ELM  C5   H12  single    0.970  0.020  1.090
 ELM  C6   H13  single    0.970  0.020  1.090
 ELM  C6   H14  single    0.970  0.020  1.090
 ELM  C7   H15  single    0.970  0.020  1.090
 ELM  C7   H16  single    0.970  0.020  1.090
 ELM  C8   H17  single    0.930  0.020  1.080
 ELM  C9   H18  single    0.930  0.020  1.080
 ELM  C10  H19  single    0.930  0.020  1.080
 ELM  C11  H20  single    0.930  0.020  1.080
 ELM  C12  H21  single    0.930  0.020  1.080
 ELM  C14  H22  single    0.970  0.020  1.090
 ELM  C14  H23  single    0.970  0.020  1.090
 ELM  C15  H24  single    0.970  0.020  1.090
 ELM  C15  H25  single    0.970  0.020  1.090
 ELM  C16  H26  single    0.970  0.020  1.090
 ELM  C16  H27  single    0.970  0.020  1.090
 ELM  C17  H28  single    0.970  0.020  1.090
 ELM  C17  H29  single    0.970  0.020  1.090
 ELM  C18  H30  single    0.970  0.020  1.090
 ELM  C18  H31  single    0.970  0.020  1.090
 ELM  N1   H32  single    0.860  0.020  1.020
 ELM  C19  H33  single    0.970  0.020  1.090
 ELM  C19  H34  single    0.970  0.020  1.090
 ELM  C22  H35  single    0.970  0.020  1.090
 ELM  C22  H36  single    0.970  0.020  1.090
 ELM  C23  H37  single    0.970  0.020  1.090
 ELM  C23  H38  single    0.970  0.020  1.090
 ELM  C24  H39  single    0.970  0.020  1.090
 ELM  C24  H40  single    0.970  0.020  1.090
 ELM  C25  H41  single    0.970  0.020  1.090
 ELM  C26  H42  single    0.970  0.020  1.090
 ELM  C27  H43  single    0.970  0.020  1.090
 ELM  C28  H44  single    0.970  0.020  1.090
 ELM  C28  H45  single    0.970  0.020  1.090
 ELM  C31  H46  single    0.970  0.020  1.090
 ELM  C32  H47  single    0.970  0.020  1.090
 ELM  O5   H48  single    0.850  0.020  0.980
 ELM  C33  H49  single    0.970  0.020  1.090
 ELM  O6   H50  single    0.850  0.020  0.980
 ELM  C34  H51  single    0.970  0.020  1.090
 ELM  O7   H52  single    0.850  0.020  0.980
 ELM  C30  H53  single    0.970  0.020  1.090
 ELM  C29  H54  single    0.970  0.020  1.090
 ELM  C29  H55  single    0.970  0.020  1.090
 ELM  O8   H56  single    0.850  0.020  0.980
 ELM  N2   H57  single    0.860  0.020  1.020
 ELM  C40  H58  single    0.970  0.020  1.090
 ELM  C40  H59  single    0.970  0.020  1.090
 ELM  C41  H60  single    0.970  0.020  1.090
 ELM  C41  H61  single    0.970  0.020  1.090
 ELM  C42  H62  single    0.970  0.020  1.090
 ELM  C42  H63  single    0.970  0.020  1.090
 ELM  C43  H64  single    0.970  0.020  1.090
 ELM  C43  H65  single    0.970  0.020  1.090
 ELM  C43  H66  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
 ELM  H2   C1   H1   105.56  3.000
 ELM  H2   C1   C20  108.30  3.000
 ELM  H1   C1   C20  108.71  3.000
 ELM  H2   C1   C2   110.10  3.000
 ELM  H1   C1   C2   109.63  3.000
 ELM  C20  C1   C2   114.18  3.000
 ELM  H3   O2   C25  108.78  3.000
 ELM  H5   C2   H4   106.59  3.000
 ELM  H5   C2   C3   109.67  3.000
 ELM  H4   C2   C3   109.18  3.000
 ELM  H5   C2   C1   110.02  3.000
 ELM  H4   C2   C1   109.62  3.000
 ELM  C3   C2   C1   111.63  3.000
 ELM  H7   C3   H6   106.02  3.000
 ELM  H7   C3   C4   109.30  3.000
 ELM  H6   C3   C4   109.26  3.000
 ELM  H7   C3   C2   108.99  3.000
 ELM  H6   C3   C2   109.67  3.000
 ELM  C4   C3   C2   113.34  3.000
 ELM  H8   O3   C26  108.74  3.000
 ELM  H10  C4   H9   106.05  3.000
 ELM  H10  C4   C5   109.39  3.000
 ELM  H9   C4   C5   109.31  3.000
 ELM  H10  C4   C3   109.38  3.000
 ELM  H9   C4   C3   109.46  3.000
 ELM  C5   C4   C3   113.01  3.000
 ELM  H12  C5   H11  105.98  3.000
 ELM  H12  C5   C6   109.33  3.000
 ELM  H11  C5   C6   109.31  3.000
 ELM  H12  C5   C4   109.20  3.000
 ELM  H11  C5   C4   109.28  3.000
 ELM  C6   C5   C4   113.47  3.000
 ELM  H14  C6   H13  106.01  3.000
 ELM  H14  C6   C7   109.32  3.000
 ELM  H13  C6   C7   109.30  3.000
 ELM  H14  C6   C5   109.36  3.000
 ELM  H13  C6   C5   109.39  3.000
 ELM  C7   C6   C5   113.21  3.000
 ELM  H16  C7   H15  105.99  3.000
 ELM  H16  C7   C40  109.34  3.000
 ELM  H15  C7   C40  109.34  3.000
 ELM  H16  C7   C6   109.26  3.000
 ELM  H15  C7   C6   109.28  3.000
 ELM  C40  C7   C6   113.36  3.000
 ELM  H17  C8   C13  119.51  3.000
 ELM  H17  C8   C9   119.53  3.000
 ELM  C13  C8   C9   120.95  3.000
 ELM  H18  C9   C10  120.07  3.000
 ELM  H18  C9   C8   119.78  3.000
 ELM  C10  C9   C8   120.15  3.000
 ELM  H19  C10  C11  120.27  3.000
 ELM  H19  C10  C9   120.26  3.000
 ELM  C11  C10  C9   119.47  3.000
 ELM  H20  C11  C12  119.82  3.000
 ELM  H20  C11  C10  120.06  3.000
 ELM  C12  C11  C10  120.12  3.000
 ELM  H21  C12  C13  119.45  3.000
 ELM  H21  C12  C11  119.57  3.000
 ELM  C13  C12  C11  120.99  3.000
 ELM  C14  C13  C12  120.67  3.000
 ELM  C14  C13  C8   120.98  3.000
 ELM  C12  C13  C8   118.32  3.000
 ELM  H23  C14  H22  106.64  3.000
 ELM  H23  C14  C15  109.25  3.000
 ELM  H22  C14  C15  109.13  3.000
 ELM  H23  C14  C13  109.81  3.000
 ELM  H22  C14  C13  109.64  3.000
 ELM  C15  C14  C13  112.21  3.000
 ELM  H25  C15  H24  106.24  3.000
 ELM  H25  C15  C16  109.58  3.000
 ELM  H24  C15  C16  109.61  3.000
 ELM  H25  C15  C14  109.27  3.000
 ELM  H24  C15  C14  109.24  3.000
 ELM  C16  C15  C14  112.70  3.000
 ELM  H27  C16  H26  106.13  3.000
 ELM  H27  C16  C17  109.48  3.000
 ELM  H26  C16  C17  109.40  3.000
 ELM  H27  C16  C15  109.39  3.000
 ELM  H26  C16  C15  109.25  3.000
 ELM  C17  C16  C15  112.96  3.000
 ELM  H29  C17  H28  106.19  3.000
 ELM  H29  C17  C18  109.36  3.000
 ELM  H28  C17  C18  109.39  3.000
 ELM  H29  C17  C16  109.40  3.000
 ELM  H28  C17  C16  109.44  3.000
 ELM  C18  C17  C16  112.85  3.000
 ELM  H31  C18  H30  106.67  3.000
 ELM  H31  C18  C19  109.64  3.000
 ELM  H30  C18  C19  109.32  3.000
 ELM  H31  C18  C17  109.49  3.000
 ELM  H30  C18  C17  109.54  3.000
 ELM  C19  C18  C17  112.04  3.000
 ELM  C22  C21  N1   115.42  3.000
 ELM  N1   C21  O1   122.24  3.000
 ELM  C22  C21  O1   122.32  3.000
 ELM  H32  N1   C19  118.09  3.000
 ELM  H32  N1   C21  118.75  3.000
 ELM  C19  N1   C21  123.16  3.000
 ELM  H34  C19  H33  106.72  3.000
 ELM  H34  C19  N1   109.47  3.000
 ELM  H33  C19  N1   110.18  3.000
 ELM  H34  C19  C18  109.75  3.000
 ELM  H33  C19  C18  109.84  3.000
 ELM  N1   C19  C18  110.77  3.000
 ELM  H36  C22  H35  105.95  3.000
 ELM  H36  C22  C23  110.56  3.000
 ELM  H35  C22  C23  109.34  3.000
 ELM  H36  C22  C21  110.48  3.000
 ELM  H35  C22  C21  107.18  3.000
 ELM  C23  C22  C21  113.03  3.000
 ELM  H38  C23  H37  106.65  3.000
 ELM  H38  C23  C24  109.70  3.000
 ELM  H37  C23  C24  109.26  3.000
 ELM  H38  C23  C22  109.37  3.000
 ELM  H37  C23  C22  109.74  3.000
 ELM  C24  C23  C22  111.97  3.000
 ELM  H41  C25  C26  106.77  3.000
 ELM  H41  C25  C24  108.72  3.000
 ELM  C26  C25  C24  111.01  3.000
 ELM  H41  C25  O2   104.52  3.000
 ELM  C24  C25  O2   111.51  3.000
 ELM  C26  C25  O2   113.88  3.000
 ELM  H42  C26  C27  108.00  3.000
 ELM  H42  C26  C25  109.10  3.000
 ELM  C27  C26  C25  112.98  3.000
 ELM  H42  C26  O3   105.20  3.000
 ELM  C25  C26  O3   109.12  3.000
 ELM  C27  C26  O3   112.11  3.000
 ELM  H43  C27  N2   107.79  3.000
 ELM  H43  C27  C28  107.01  3.000
 ELM  N2   C27  C28  109.39  3.000
 ELM  H43  C27  C26  109.39  3.000
 ELM  N2   C27  C26  109.49  3.000
 ELM  C28  C27  C26  113.58  3.000
 ELM  H45  C28  H44  107.46  3.000
 ELM  H45  C28  O4   111.25  3.000
 ELM  H44  C28  O4   110.64  3.000
 ELM  H45  C28  C27  107.46  3.000
 ELM  H44  C28  C27  111.31  3.000
 ELM  O4   C28  C27  108.69  3.000
 ELM  C31  O4   C28  115.00  3.000
 ELM  H46  C31  O9   105.01  3.000
 ELM  H46  C31  C32  110.00  3.000
 ELM  O9   C31  C32  109.88  3.000
 ELM  H46  C31  O4   110.80  3.000
 ELM  C32  C31  O4   108.63  3.000
 ELM  O9   C31  O4   112.48  3.000
 ELM  H47  C32  C33  108.36  3.000
 ELM  H47  C32  O5   110.95  3.000
 ELM  C33  C32  O5   108.08  3.000
 ELM  H47  C32  C31  106.72  3.000
 ELM  C33  C32  C31  110.00  3.000
 ELM  O5   C32  C31  112.66  3.000
 ELM  H48  O5   C32  108.87  3.000
 ELM  H49  C33  C34  107.91  3.000
 ELM  H49  C33  O6   110.68  3.000
 ELM  C34  C33  O6   107.68  3.000
 ELM  H49  C33  C32  108.79  3.000
 ELM  O6   C33  C32  111.85  3.000
 ELM  C34  C33  C32  109.85  3.000
 ELM  H50  O6   C33  108.36  3.000
 ELM  H51  C34  C30  107.54  3.000
 ELM  H51  C34  O7   110.91  3.000
 ELM  C30  C34  O7   109.19  3.000
 ELM  H51  C34  C33  108.40  3.000
 ELM  C30  C34  C33  108.90  3.000
 ELM  O7   C34  C33  111.79  3.000
 ELM  H52  O7   C34  107.84  3.000
 ELM  H53  C30  O9   110.26  3.000
 ELM  H53  C30  C29  107.16  3.000
 ELM  O9   C30  C29  108.22  3.000
 ELM  H53  C30  C34  106.73  3.000
 ELM  C29  C30  C34  112.86  3.000
 ELM  O9   C30  C34  111.51  3.000
 ELM  H55  C29  H54  107.21  3.000
 ELM  H55  C29  O8   111.67  3.000
 ELM  H54  C29  O8   111.66  3.000
 ELM  H55  C29  C30  110.27  3.000
 ELM  H54  C29  C30  107.63  3.000
 ELM  O8   C29  C30  108.33  3.000
 ELM  H56  O8   C29  107.95  3.000
 ELM  C30  O9   C31  114.54  3.000
 ELM  H57  N2   C20  117.79  3.000
 ELM  H57  N2   C27  116.81  3.000
 ELM  C20  N2   C27  124.52  3.000
 ELM  O    C20  N2   122.94  3.000
 ELM  O    C20  C1   122.92  3.000
 ELM  N2   C20  C1   114.13  3.000
 ELM  H59  C40  H58  105.99  3.000
 ELM  H59  C40  C41  109.29  3.000
 ELM  H58  C40  C41  109.29  3.000
 ELM  H59  C40  C7   109.34  3.000
 ELM  H58  C40  C7   109.35  3.000
 ELM  C41  C40  C7   113.33  3.000
 ELM  H61  C41  H60  105.99  3.000
 ELM  H61  C41  C42  109.30  3.000
 ELM  H60  C41  C42  109.30  3.000
 ELM  H61  C41  C40  109.33  3.000
 ELM  H60  C41  C40  109.34  3.000
 ELM  C42  C41  C40  113.32  3.000
 ELM  H63  C42  H62  106.02  3.000
 ELM  H63  C42  C43  109.56  3.000
 ELM  H62  C42  C43  109.56  3.000
 ELM  H63  C42  C41  109.25  3.000
 ELM  H62  C42  C41  109.25  3.000
 ELM  C43  C42  C41  112.97  3.000
 ELM  H66  C43  H65  107.66  3.000
 ELM  H66  C43  H64  107.46  3.000
 ELM  H65  C43  H64  107.65  3.000
 ELM  H66  C43  C42  111.13  3.000
 ELM  H65  C43  C42  111.60  3.000
 ELM  H64  C43  C42  111.14  3.000
 ELM  H40  C24  H39  106.15  3.000
 ELM  H40  C24  C25  109.22  3.000
 ELM  H39  C24  C25  108.69  3.000
 ELM  H40  C24  C23  109.74  3.000
 ELM  H39  C24  C23  109.80  3.000
 ELM  C25  C24  C23  113.00  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
 ELM  CONST_01  C11  C10  C9   C8      0.00   0.0  0
 ELM  CONST_02  C11  C12  C13  C8      0.00   0.0  0
 ELM  CONST_03  C12  C11  C10  C9      0.00   0.0  0
 ELM  CONST_04  C12  C13  C8   C9      0.00   0.0  0
 ELM  CONST_05  C13  C8   C9   C10     0.00   0.0  0
 ELM  CONST_06  C13  C12  C11  C10     0.00   0.0  0
 ELM  CONST_07  C14  C13  C8   C9    180.00   0.0  0
 ELM  CONST_08  C14  C13  C12  C11   180.00   0.0  0
 ELM  CONST_09  H19  C10  C9   C8    180.00   0.0  0
 ELM  CONST_10  H21  C12  C13  C8    180.00   0.0  0
 ELM  CONST_11  H20  C11  C10  C9    180.00   0.0  0
 ELM  CONST_12  H17  C8   C9   C10   180.00   0.0  0
 ELM  CONST_13  H18  C9   C10  C11   180.00   0.0  0
 ELM  CONST_14  C27  N2   C20  C1    180.00   0.0  0
 ELM  CONST_15  C19  N1   C21  O1      0.00   0.0  0
 ELM  CONST_16  C22  C21  N1   C19   180.00   0.0  0
 ELM  CONST_17  O    C20  N2   C27     0.00   0.0  0
 ELM  CONST_18  H57  N2   C20  C1      0.00   0.0  0
 ELM  CONST_19  H32  N1   C21  O1    180.00   0.0  0
 ELM  Var_01    C15  C14  C13  C8     91.23  30.0  2
 ELM  Var_02    C16  C15  C14  C13   179.79  30.0  1
 ELM  Var_03    H44  C28  O4   C31    78.47  30.0  2
 ELM  Var_04    C4   C3   C2   C1   -177.91  30.0  3
 ELM  Var_05    C23  C22  C21  O1    -35.31  30.0  1
 ELM  Var_06    N2   C20  C1   C2    168.32  30.0  1
 ELM  Var_07    C5   C4   C3   C2   -178.41  30.0  3
 ELM  Var_08    C20  C1   C2   C3   -173.12  30.0  1
 ELM  Var_09    C6   C5   C4   C3   -179.46  30.0  3
 ELM  Var_10    C7   C6   C5   C4   -179.62  30.0  3
 ELM  Var_11    C40  C7   C6   C5   -179.83  30.0  3
 ELM  Var_12    C41  C40  C7   C6   -179.89  30.0  3
 ELM  Var_13    C42  C41  C40  C7   -179.94  30.0  1
 ELM  Var_14    C17  C16  C15  C14  -179.86  30.0  3
 ELM  Var_15    C18  C17  C16  C15   179.41  30.0  1
 ELM  Var_16    C19  C18  C17  C16  -179.68  30.0  3
 ELM  Var_17    N1   C19  C18  C17   179.00  30.0  1
 ELM  Var_18    C21  N1   C19  C18  -170.50  30.0  1
 ELM  Var_19    C24  C23  C22  C21   177.02  30.0  1
 ELM  Var_20    C25  C24  C23  C22  -175.30  30.0  2
 ELM  Var_21    C43  C42  C41  C40  -179.98  30.0  3
 ELM  Var_22    H64  C43  C42  C41    59.84  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
 ELM  chir_01  C25  C26  O2   C24  positiv
 ELM  chir_02  C26  O3   C25  C27  positiv
 ELM  chir_03  C27  N2   C26  C28  positiv
 ELM  chir_04  C31  O9   O4   C32  positiv
 ELM  chir_05  C32  O5   C31  C33  negativ
 ELM  chir_06  C33  O6   C32  C34  positiv
 ELM  chir_07  C34  O7   C33  C30  positiv
 ELM  chir_08  C30  O9   C34  C29  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
 ELM  plan-1  C8   0.020
 ELM  plan-1  C9   0.020
 ELM  plan-1  C10  0.020
 ELM  plan-1  C11  0.020
 ELM  plan-1  C12  0.020
 ELM  plan-1  C13  0.020
 ELM  plan-1  C14  0.020
 ELM  plan-1  H18  0.020
 ELM  plan-1  H19  0.020
 ELM  plan-1  H20  0.020
 ELM  plan-1  H21  0.020
 ELM  plan-1  H17  0.020
 ELM  plan-2  O1   0.020
 ELM  plan-2  C21  0.020
 ELM  plan-2  N1   0.020
 ELM  plan-2  C19  0.020
 ELM  plan-2  C22  0.020
 ELM  plan-2  H32  0.020
 ELM  plan-3  C1   0.020
 ELM  plan-3  C27  0.020
 ELM  plan-3  N2   0.020
 ELM  plan-3  C20  0.020
 ELM  plan-3  O    0.020
 ELM  plan-3  H57  0.020

