# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun 10 05:47:31 2020
#   Inital geometry file: a 274 line input string
#   Ligand name: 6-O-[(2R,3R)-3-hydroxy-2-tetradecyldocosanoyl]-alpha-L-idopyranose
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCCCCC[C@@H](O)[C@@H](CCCCCCCCCCCCCC)C(=O)OC[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
#
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
 70E  70E  6-O-[(2R,3R)-3-hydroxy-2-tetradecyldocosanoyl]-alpha-L-idopyranose  ligand  132  50  .  2021-08-05  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_70E
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
 70E  CAN  C  C     0   0.601   -2.3544  -0.2043  -0.9259
 70E  CAP  C  CH1   0  -0.381   -2.2746   1.0958  -0.1638
 70E  CAQ  C  CH2   0  -0.416   -3.5156   1.9473  -0.4675
 70E  CAR  C  CH2   0  -0.422   -4.8163   1.3876   0.0978
 70E  CAS  C  CH2   0  -0.413   -6.0170   2.2510  -0.2681
 70E  CAT  C  CH2   0  -0.415   -7.3321   1.7428   0.3103
 70E  CAU  C  CH2   0  -0.412   -8.5371   2.5291  -0.1903
 70E  CAV  C  CH2   0  -0.413   -9.8679   2.0436   0.3706
 70E  CAW  C  CH2   0  -0.412  -11.0602   2.7853  -0.2203
 70E  CAX  C  CH2   0  -0.413  -12.4073   2.3085   0.3075
 70E  CAY  C  CH2   0  -0.412  -13.5836   3.0319  -0.3360
 70E  CAZ  C  CH2   0  -0.412  -14.9423   2.5596   0.1650
 70E  CBA  C  CH2   0  -0.411  -16.1069   3.2767  -0.5062
 70E  CBB  C  CH2   0  -0.406  -17.4719   2.8066  -0.0204
 70E  CBC  C  CH2   0  -0.420  -18.6318   3.5208  -0.7033
 70E  CBD  C  CH3   0  -0.661  -19.9929   3.0437  -0.2160
 70E  CBE  C  CH1   0   0.035   -0.9699   1.8500  -0.4890
 70E  CBG  C  CH2   0  -0.454    0.2745   1.0098  -0.2057
 70E  CBH  C  CH2   0  -0.413    1.5732   1.8014  -0.2993
 70E  CBI  C  CH2   0  -0.414    2.8080   0.9285  -0.1160
 70E  CBJ  C  CH2   0  -0.412    4.1149   1.7083  -0.1895
 70E  CBK  C  CH2   0  -0.412    5.3465   0.8161  -0.0967
 70E  CBL  C  CH2   0  -0.412    6.6608   1.5860  -0.1312
 70E  CBM  C  CH2   0  -0.412    7.8834   0.6770  -0.0940
 70E  CBN  C  CH2   0  -0.412    9.2056   1.4340  -0.0901
 70E  CBO  C  CH2   0  -0.412   10.4194   0.5126  -0.0765
 70E  CBP  C  CH2   0  -0.412   11.7479   1.2577  -0.0420
 70E  CBQ  C  CH2   0  -0.412   12.9546   0.3269  -0.0365
 70E  CBR  C  CH2   0  -0.412   14.2876   1.0624   0.0212
 70E  CBS  C  CH2   0  -0.412   15.4890   0.1250   0.0243
 70E  CBT  C  CH2   0  -0.412   16.8250   0.8535   0.0973
 70E  CBU  C  CH2   0  -0.411   18.0228  -0.0886   0.0999
 70E  CBV  C  CH2   0  -0.411   19.3610   0.6353   0.1805
 70E  CBW  C  CH2   0  -0.406   20.5557  -0.3106   0.1823
 70E  CBX  C  CH2   0  -0.419   21.8968   0.4089   0.2629
 70E  CBY  C  CH3   0  -0.662   23.0800  -0.5497   0.2626
 70E  OAM  O  O     0  -0.461   -2.1563  -0.3005  -2.1171
 70E  OAO  O  O2    0  -0.447   -2.6826  -1.2314  -0.1615
 70E  CAG  C  CH2   0  -0.190   -2.8269  -2.5167  -0.7788
 70E  OBF  O  OH1   0  -0.670   -0.9626   2.3858  -1.7925
 70E  C1   C  CH1   0   0.229   -3.0674  -4.3168   2.4026
 70E  O1   O  OH1   0  -0.665   -4.1364  -3.6844   3.0319
 70E  C2   C  CH1   0  -0.020   -3.5149  -5.7210   1.9781
 70E  O2   O  OH1   0  -0.666   -2.3989  -6.5218   1.6787
 70E  C3   C  CH1   0  -0.024   -4.4075  -5.6918   0.7304
 70E  O3   O  OH1   0  -0.666   -5.6977  -5.2146   1.0221
 70E  C4   C  CH1   0   0.023   -3.8499  -4.7715  -0.3641
 70E  O4   O  OH1   0  -0.668   -2.7157  -5.3107  -0.9904
 70E  C5   C  CH1   0  -0.017   -3.4739  -3.4263   0.2403
 70E  O5   O  O2    0  -0.502   -2.5703  -3.5820   1.3176
 70E  H1   H  HCH1  0   0.265   -2.2590   0.8756   0.9072
 70E  H2   H  HCH2  0   0.235   -3.3469   2.9436  -0.0473
 70E  H3   H  HCH2  0   0.227   -3.6131   2.0858  -1.5469
 70E  H4   H  HCH2  0   0.216   -4.9924   0.3710  -0.2687
 70E  H5   H  HCH2  0   0.216   -4.7344   1.3074   1.1867
 70E  H6   H  HCH2  0   0.211   -5.8463   3.2804   0.0653
 70E  H7   H  HCH2  0   0.209   -6.1009   2.2971  -1.3594
 70E  H8   H  HCH2  0   0.207   -7.4578   0.6857   0.0508
 70E  H9   H  HCH2  0   0.209   -7.2920   1.7837   1.4042
 70E  H10  H  HCH2  0   0.208   -8.4079   3.5902   0.0497
 70E  H11  H  HCH2  0   0.206   -8.5683   2.4706  -1.2843
 70E  H12  H  HCH2  0   0.206   -9.9747   0.9710   0.1735
 70E  H13  H  HCH2  0   0.207   -9.8698   2.1525   1.4607
 70E  H14  H  HCH2  0   0.207  -10.9544   3.8585  -0.0260
 70E  H15  H  HCH2  0   0.206  -11.0429   2.6754  -1.3107
 70E  H16  H  HCH2  0   0.206  -12.5045   1.2310   0.1333
 70E  H17  H  HCH2  0   0.207  -12.4448   2.4433   1.3942
 70E  H18  H  HCH2  0   0.206  -13.4872   4.1092  -0.1604
 70E  H19  H  HCH2  0   0.206  -13.5342   2.8999  -1.4228
 70E  H20  H  HCH2  0   0.206  -15.0357   1.4807  -0.0017
 70E  H21  H  HCH2  0   0.206  -15.0024   2.7034   1.2496
 70E  H22  H  HCH2  0   0.206  -16.0141   4.3555  -0.3380
 70E  H23  H  HCH2  0   0.206  -16.0403   3.1352  -1.5908
 70E  H24  H  HCH2  0   0.205  -17.5639   1.7271  -0.1847
 70E  H25  H  HCH2  0   0.206  -17.5436   2.9532   1.0633
 70E  H26  H  HCH2  0   0.210  -18.5398   4.5988  -0.5376
 70E  H27  H  HCH2  0   0.210  -18.5577   3.3749  -1.7855
 70E  H28  H  HCH3  0   0.225  -20.8065   3.5674  -0.7192
 70E  H29  H  HCH3  0   0.215  -20.1241   1.9756  -0.3986
 70E  H30  H  HCH3  0   0.215  -20.1073   3.2086   0.8570
 70E  H31  H  HCH1  0   0.235   -0.9547   2.7152   0.1835
 70E  H32  H  HCH2  0   0.225    0.1872   0.5731   0.7946
 70E  H33  H  HCH2  0   0.220    0.3194   0.1665  -0.9051
 70E  H34  H  HCH2  0   0.214    1.6275   2.3010  -1.2705
 70E  H35  H  HCH2  0   0.211    1.5699   2.5962   0.4549
 70E  H36  H  HCH2  0   0.208    2.7520   0.4067   0.8461
 70E  H37  H  HCH2  0   0.207    2.8113   0.1458  -0.8832
 70E  H38  H  HCH2  0   0.206    4.1484   2.2741  -1.1275
 70E  H39  H  HCH2  0   0.207    4.1403   2.4528   0.6139
 70E  H40  H  HCH2  0   0.206    5.2992   0.2242   0.8246
 70E  H41  H  HCH2  0   0.206    5.3287   0.0931  -0.9201
 70E  H42  H  HCH2  0   0.206    6.6973   2.2063  -1.0340
 70E  H43  H  HCH2  0   0.206    6.6974   2.2810   0.7152
 70E  H44  H  HCH2  0   0.206    7.8315   0.0365   0.7939
 70E  H45  H  HCH2  0   0.206    7.8552   0.0002  -0.9555
 70E  H46  H  HCH2  0   0.206    9.2554   2.0874  -0.9685
 70E  H47  H  HCH2  0   0.206    9.2424   2.0965   0.7821
 70E  H48  H  HCH2  0   0.206   10.3565  -0.1544   0.7909
 70E  H49  H  HCH2  0   0.206   10.3898  -0.1369  -0.9587
 70E  H50  H  HCH2  0   0.206   11.8121   1.9303  -0.9047
 70E  H51  H  HCH2  0   0.206   11.7810   1.9001   0.8453
 70E  H52  H  HCH2  0   0.206   12.8803  -0.3551   0.8181
 70E  H53  H  HCH2  0   0.206   12.9272  -0.3063  -0.9306
 70E  H54  H  HCH2  0   0.206   14.3638   1.7470  -0.8311
 70E  H55  H  HCH2  0   0.206   14.3164   1.6921   0.9178
 70E  H56  H  HCH2  0   0.206   15.4059  -0.5654   0.8713
 70E  H57  H  HCH2  0   0.206   15.4639  -0.4989  -0.8765
 70E  H58  H  HCH2  0   0.206   16.9097   1.5449  -0.7487
 70E  H59  H  HCH2  0   0.206   16.8509   1.4755   0.9993
 70E  H60  H  HCH2  0   0.206   17.9344  -0.7828   0.9432
 70E  H61  H  HCH2  0   0.206   17.9985  -0.7079  -0.8041
 70E  H62  H  HCH2  0   0.206   19.4501   1.3297  -0.6626
 70E  H63  H  HCH2  0   0.206   19.3859   1.2536   1.0850
 70E  H64  H  HCH2  0   0.205   20.4662  -1.0056   1.0249
 70E  H65  H  HCH2  0   0.205   20.5305  -0.9287  -0.7225
 70E  H66  H  HCH2  0   0.210   21.9858   1.1028  -0.5791
 70E  H67  H  HCH2  0   0.210   21.9229   1.0258   1.1668
 70E  H68  H  HCH3  0   0.216   23.0328  -1.2311   1.1140
 70E  H69  H  HCH3  0   0.215   23.0926  -1.1567  -0.6447
 70E  H70  H  HCH3  0   0.225   24.0306  -0.0176   0.3166
 70E  H71  H  HCH2  0   0.247   -3.4671  -2.4462  -1.6607
 70E  H72  H  HCH2  0   0.251   -1.8482  -2.8853  -1.0902
 70E  H73  H  HOH1  0   0.440   -1.0527   1.6533  -2.4132
 70E  H74  H  HCH1  0   0.230   -2.2123  -4.4079   3.0842
 70E  H76  H  HCH1  0   0.231   -4.0926  -6.1555   2.8075
 70E  H77  H  HOH1  0   0.453   -1.9017  -6.6631   2.4910
 70E  H78  H  HCH1  0   0.231   -4.4533  -6.7193   0.3349
 70E  H79  H  HOH1  0   0.454   -6.0410  -5.6891   1.7853
 70E  H80  H  HCH1  0   0.229   -4.6586  -4.5978  -1.0902
 70E  H81  H  HOH1  0   0.453   -2.9306  -6.1908  -1.3143
 70E  H82  H  HCH1  0   0.240   -4.4032  -2.9497   0.5766
 70E  H75  H  HOH1  0   0.458   -3.8162  -2.8743   3.4428

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
 70E  CAV  CAU  single  1.524  0.020  1.524
 70E  CAV  CAW  single  1.524  0.020  1.524
 70E  CAU  CAT  single  1.523  0.020  1.523
 70E  CAX  CAW  single  1.523  0.020  1.523
 70E  CAX  CAY  single  1.523  0.020  1.523
 70E  CAT  CAS  single  1.524  0.020  1.524
 70E  CAZ  CAY  single  1.523  0.020  1.523
 70E  CAZ  CBA  single  1.523  0.020  1.523
 70E  CBD  CBC  single  1.522  0.020  1.522
 70E  CAS  CAR  single  1.523  0.020  1.523
 70E  CBC  CBB  single  1.524  0.020  1.524
 70E  CBA  CBB  single  1.523  0.020  1.523
 70E  CAR  CAQ  single  1.525  0.020  1.525
 70E  CAQ  CAP  single  1.535  0.020  1.535
 70E  OAM  CAN  double  1.211  0.020  1.211
 70E  CAP  CAN  single  1.509  0.020  1.509
 70E  CAP  CBE  single  1.542  0.020  1.542
 70E  CAN  OAO  single  1.322  0.020  1.322
 70E  O4   C4   single  1.403  0.020  1.403
 70E  CBG  CBE  single  1.528  0.020  1.528
 70E  CBG  CBH  single  1.524  0.020  1.524
 70E  CBE  OBF  single  1.409  0.020  1.409
 70E  OAO  CAG  single  1.433  0.020  1.433
 70E  CBI  CBH  single  1.523  0.020  1.523
 70E  CBI  CBJ  single  1.524  0.020  1.524
 70E  CAG  C5   single  1.512  0.020  1.512
 70E  CBK  CBJ  single  1.524  0.020  1.524
 70E  CBK  CBL  single  1.524  0.020  1.524
 70E  C4   C3   single  1.535  0.020  1.535
 70E  C4   C5   single  1.522  0.020  1.522
 70E  O3   C3   single  1.406  0.020  1.406
 70E  C3   C2   single  1.534  0.020  1.534
 70E  C5   O5   single  1.415  0.020  1.415
 70E  CBL  CBM  single  1.524  0.020  1.524
 70E  CBM  CBN  single  1.524  0.020  1.524
 70E  O5   C1   single  1.402  0.020  1.402
 70E  C2   C1   single  1.534  0.020  1.534
 70E  C2   O2   single  1.406  0.020  1.406
 70E  C1   O1   single  1.392  0.020  1.392
 70E  CBN  CBO  single  1.524  0.020  1.524
 70E  CBO  CBP  single  1.523  0.020  1.523
 70E  CBP  CBQ  single  1.524  0.020  1.524
 70E  CBQ  CBR  single  1.523  0.020  1.523
 70E  CBR  CBS  single  1.524  0.020  1.524
 70E  CBS  CBT  single  1.524  0.020  1.524
 70E  CBT  CBU  single  1.524  0.020  1.524
 70E  CBV  CBU  single  1.524  0.020  1.524
 70E  CBV  CBW  single  1.524  0.020  1.524
 70E  CBW  CBX  single  1.524  0.020  1.524
 70E  CBX  CBY  single  1.523  0.020  1.523
 70E  CAP  H1   single  0.970  0.020  1.090
 70E  CAQ  H2   single  0.970  0.020  1.090
 70E  CAQ  H3   single  0.970  0.020  1.090
 70E  CAR  H4   single  0.970  0.020  1.090
 70E  CAR  H5   single  0.970  0.020  1.090
 70E  CAS  H6   single  0.970  0.020  1.090
 70E  CAS  H7   single  0.970  0.020  1.090
 70E  CAT  H8   single  0.970  0.020  1.090
 70E  CAT  H9   single  0.970  0.020  1.090
 70E  CAU  H10  single  0.970  0.020  1.090
 70E  CAU  H11  single  0.970  0.020  1.090
 70E  CAV  H12  single  0.970  0.020  1.090
 70E  CAV  H13  single  0.970  0.020  1.090
 70E  CAW  H14  single  0.970  0.020  1.090
 70E  CAW  H15  single  0.970  0.020  1.090
 70E  CAX  H16  single  0.970  0.020  1.090
 70E  CAX  H17  single  0.970  0.020  1.090
 70E  CAY  H18  single  0.970  0.020  1.090
 70E  CAY  H19  single  0.970  0.020  1.090
 70E  CAZ  H20  single  0.970  0.020  1.090
 70E  CAZ  H21  single  0.970  0.020  1.090
 70E  CBA  H22  single  0.970  0.020  1.090
 70E  CBA  H23  single  0.970  0.020  1.090
 70E  CBB  H24  single  0.970  0.020  1.090
 70E  CBB  H25  single  0.970  0.020  1.090
 70E  CBC  H26  single  0.970  0.020  1.090
 70E  CBC  H27  single  0.970  0.020  1.090
 70E  CBD  H28  single  0.970  0.020  1.090
 70E  CBD  H29  single  0.970  0.020  1.090
 70E  CBD  H30  single  0.970  0.020  1.090
 70E  CBE  H31  single  0.970  0.020  1.090
 70E  CBG  H32  single  0.970  0.020  1.090
 70E  CBG  H33  single  0.970  0.020  1.090
 70E  CBH  H34  single  0.970  0.020  1.090
 70E  CBH  H35  single  0.970  0.020  1.090
 70E  CBI  H36  single  0.970  0.020  1.090
 70E  CBI  H37  single  0.970  0.020  1.090
 70E  CBJ  H38  single  0.970  0.020  1.090
 70E  CBJ  H39  single  0.970  0.020  1.090
 70E  CBK  H40  single  0.970  0.020  1.090
 70E  CBK  H41  single  0.970  0.020  1.090
 70E  CBL  H42  single  0.970  0.020  1.090
 70E  CBL  H43  single  0.970  0.020  1.090
 70E  CBM  H44  single  0.970  0.020  1.090
 70E  CBM  H45  single  0.970  0.020  1.090
 70E  CBN  H46  single  0.970  0.020  1.090
 70E  CBN  H47  single  0.970  0.020  1.090
 70E  CBO  H48  single  0.970  0.020  1.090
 70E  CBO  H49  single  0.970  0.020  1.090
 70E  CBP  H50  single  0.970  0.020  1.090
 70E  CBP  H51  single  0.970  0.020  1.090
 70E  CBQ  H52  single  0.970  0.020  1.090
 70E  CBQ  H53  single  0.970  0.020  1.090
 70E  CBR  H54  single  0.970  0.020  1.090
 70E  CBR  H55  single  0.970  0.020  1.090
 70E  CBS  H56  single  0.970  0.020  1.090
 70E  CBS  H57  single  0.970  0.020  1.090
 70E  CBT  H58  single  0.970  0.020  1.090
 70E  CBT  H59  single  0.970  0.020  1.090
 70E  CBU  H60  single  0.970  0.020  1.090
 70E  CBU  H61  single  0.970  0.020  1.090
 70E  CBV  H62  single  0.970  0.020  1.090
 70E  CBV  H63  single  0.970  0.020  1.090
 70E  CBW  H64  single  0.970  0.020  1.090
 70E  CBW  H65  single  0.970  0.020  1.090
 70E  CBX  H66  single  0.970  0.020  1.090
 70E  CBX  H67  single  0.970  0.020  1.090
 70E  CBY  H68  single  0.970  0.020  1.090
 70E  CBY  H69  single  0.970  0.020  1.090
 70E  CBY  H70  single  0.970  0.020  1.090
 70E  CAG  H71  single  0.970  0.020  1.090
 70E  CAG  H72  single  0.970  0.020  1.090
 70E  OBF  H73  single  0.850  0.020  0.980
 70E  C1   H74  single  0.970  0.020  1.090
 70E  O1   H75  single  0.850  0.020  0.980
 70E  C2   H76  single  0.970  0.020  1.090
 70E  O2   H77  single  0.850  0.020  0.980
 70E  C3   H78  single  0.970  0.020  1.090
 70E  O3   H79  single  0.850  0.020  0.980
 70E  C4   H80  single  0.970  0.020  1.090
 70E  O4   H81  single  0.850  0.020  0.980
 70E  C5   H82  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
 70E  OAO  CAN  OAM  123.20  3.000
 70E  OAO  CAN  CAP  112.98  3.000
 70E  OAM  CAN  CAP  123.81  3.000
 70E  H1   CAP  CBE  107.04  3.000
 70E  H1   CAP  CAQ  108.48  3.000
 70E  CBE  CAP  CAQ  111.77  3.000
 70E  H1   CAP  CAN  108.78  3.000
 70E  CBE  CAP  CAN  111.08  3.000
 70E  CAQ  CAP  CAN  109.58  3.000
 70E  H3   CAQ  H2   106.13  3.000
 70E  H3   CAQ  CAR  109.67  3.000
 70E  H2   CAQ  CAR  108.86  3.000
 70E  H3   CAQ  CAP  109.75  3.000
 70E  H2   CAQ  CAP  107.72  3.000
 70E  CAR  CAQ  CAP  114.37  3.000
 70E  H5   CAR  H4   106.08  3.000
 70E  H5   CAR  CAS  109.84  3.000
 70E  H4   CAR  CAS  108.60  3.000
 70E  H5   CAR  CAQ  109.38  3.000
 70E  H4   CAR  CAQ  110.73  3.000
 70E  CAS  CAR  CAQ  112.04  3.000
 70E  H7   CAS  H6   105.99  3.000
 70E  H7   CAS  CAT  109.03  3.000
 70E  H6   CAS  CAT  109.41  3.000
 70E  H7   CAS  CAR  108.87  3.000
 70E  H6   CAS  CAR  109.67  3.000
 70E  CAT  CAS  CAR  113.58  3.000
 70E  H9   CAT  H8   106.06  3.000
 70E  H9   CAT  CAU  109.75  3.000
 70E  H8   CAT  CAU  109.23  3.000
 70E  H9   CAT  CAS  109.57  3.000
 70E  H8   CAT  CAS  109.32  3.000
 70E  CAU  CAT  CAS  112.69  3.000
 70E  H11  CAU  H10  105.89  3.000
 70E  H11  CAU  CAV  109.00  3.000
 70E  H10  CAU  CAV  109.33  3.000
 70E  H11  CAU  CAT  108.85  3.000
 70E  H10  CAU  CAT  109.55  3.000
 70E  CAV  CAU  CAT  113.92  3.000
 70E  H13  CAV  H12  106.03  3.000
 70E  H13  CAV  CAW  109.64  3.000
 70E  H12  CAV  CAW  109.30  3.000
 70E  H13  CAV  CAU  109.65  3.000
 70E  H12  CAV  CAU  109.32  3.000
 70E  CAW  CAV  CAU  112.68  3.000
 70E  H15  CAW  H14  105.85  3.000
 70E  H15  CAW  CAX  109.10  3.000
 70E  H14  CAW  CAX  109.30  3.000
 70E  H15  CAW  CAV  108.94  3.000
 70E  H14  CAW  CAV  109.42  3.000
 70E  CAX  CAW  CAV  113.91  3.000
 70E  H17  CAX  H16  106.00  3.000
 70E  H17  CAX  CAY  109.51  3.000
 70E  H16  CAX  CAY  109.35  3.000
 70E  H17  CAX  CAW  109.60  3.000
 70E  H16  CAX  CAW  109.34  3.000
 70E  CAY  CAX  CAW  112.82  3.000
 70E  H19  CAY  H18  105.87  3.000
 70E  H19  CAY  CAZ  109.21  3.000
 70E  H18  CAY  CAZ  109.30  3.000
 70E  H19  CAY  CAX  109.08  3.000
 70E  H18  CAY  CAX  109.35  3.000
 70E  CAZ  CAY  CAX  113.74  3.000
 70E  H21  CAZ  H20  105.97  3.000
 70E  H21  CAZ  CBA  109.42  3.000
 70E  H20  CAZ  CBA  109.35  3.000
 70E  H21  CAZ  CAY  109.50  3.000
 70E  H20  CAZ  CAY  109.34  3.000
 70E  CBA  CAZ  CAY  113.02  3.000
 70E  H23  CBA  H22  105.90  3.000
 70E  H23  CBA  CBB  109.28  3.000
 70E  H22  CBA  CBB  109.32  3.000
 70E  H23  CBA  CAZ  109.20  3.000
 70E  H22  CBA  CAZ  109.33  3.000
 70E  CBB  CBA  CAZ  113.53  3.000
 70E  H25  CBB  H24  105.94  3.000
 70E  H25  CBB  CBC  109.31  3.000
 70E  H24  CBB  CBC  109.31  3.000
 70E  H25  CBB  CBA  109.43  3.000
 70E  H24  CBB  CBA  109.35  3.000
 70E  CBC  CBB  CBA  113.24  3.000
 70E  H27  CBC  H26  105.98  3.000
 70E  H27  CBC  CBD  109.59  3.000
 70E  H26  CBC  CBD  109.59  3.000
 70E  H27  CBC  CBB  109.22  3.000
 70E  H26  CBC  CBB  109.26  3.000
 70E  CBD  CBC  CBB  112.97  3.000
 70E  H30  CBD  H29  107.43  3.000
 70E  H30  CBD  H28  107.62  3.000
 70E  H29  CBD  H28  107.64  3.000
 70E  H30  CBD  CBC  111.16  3.000
 70E  H29  CBD  CBC  111.14  3.000
 70E  H28  CBD  CBC  111.65  3.000
 70E  H31  CBE  OBF  105.50  3.000
 70E  H31  CBE  CBG  108.00  3.000
 70E  OBF  CBE  CBG  112.11  3.000
 70E  H31  CBE  CAP  105.58  3.000
 70E  OBF  CBE  CAP  112.67  3.000
 70E  CBG  CBE  CAP  112.40  3.000
 70E  H33  CBG  H32  106.22  3.000
 70E  H33  CBG  CBH  108.99  3.000
 70E  H32  CBG  CBH  109.34  3.000
 70E  H33  CBG  CBE  109.75  3.000
 70E  H32  CBG  CBE  108.89  3.000
 70E  CBH  CBG  CBE  113.39  3.000
 70E  H35  CBH  H34  106.26  3.000
 70E  H35  CBH  CBI  109.59  3.000
 70E  H34  CBH  CBI  109.17  3.000
 70E  H35  CBH  CBG  109.39  3.000
 70E  H34  CBH  CBG  109.53  3.000
 70E  CBI  CBH  CBG  112.70  3.000
 70E  H37  CBI  H36  105.94  3.000
 70E  H37  CBI  CBJ  109.22  3.000
 70E  H36  CBI  CBJ  109.26  3.000
 70E  H37  CBI  CBH  109.11  3.000
 70E  H36  CBI  CBH  109.70  3.000
 70E  CBJ  CBI  CBH  113.35  3.000
 70E  H39  CBJ  H38  106.02  3.000
 70E  H39  CBJ  CBK  109.54  3.000
 70E  H38  CBJ  CBK  109.25  3.000
 70E  H39  CBJ  CBI  109.41  3.000
 70E  H38  CBJ  CBI  109.38  3.000
 70E  CBK  CBJ  CBI  113.00  3.000
 70E  H41  CBK  H40  105.94  3.000
 70E  H41  CBK  CBL  109.29  3.000
 70E  H40  CBK  CBL  109.22  3.000
 70E  H41  CBK  CBJ  109.11  3.000
 70E  H40  CBK  CBJ  109.42  3.000
 70E  CBL  CBK  CBJ  113.58  3.000
 70E  H43  CBL  H42  106.03  3.000
 70E  H43  CBL  CBM  109.43  3.000
 70E  H42  CBL  CBM  109.33  3.000
 70E  H43  CBL  CBK  109.38  3.000
 70E  H42  CBL  CBK  109.47  3.000
 70E  CBM  CBL  CBK  112.96  3.000
 70E  H45  CBM  H44  105.94  3.000
 70E  H45  CBM  CBN  109.34  3.000
 70E  H44  CBM  CBN  109.23  3.000
 70E  H45  CBM  CBL  109.18  3.000
 70E  H44  CBM  CBL  109.29  3.000
 70E  CBN  CBM  CBL  113.58  3.000
 70E  H47  CBN  H46  106.02  3.000
 70E  H47  CBN  CBO  109.37  3.000
 70E  H46  CBN  CBO  109.36  3.000
 70E  H47  CBN  CBM  109.36  3.000
 70E  H46  CBN  CBM  109.49  3.000
 70E  CBO  CBN  CBM  113.01  3.000
 70E  H49  CBO  H48  105.95  3.000
 70E  H49  CBO  CBP  109.37  3.000
 70E  H48  CBO  CBP  109.26  3.000
 70E  H49  CBO  CBN  109.24  3.000
 70E  H48  CBO  CBN  109.23  3.000
 70E  CBP  CBO  CBN  113.52  3.000
 70E  H51  CBP  H50  106.01  3.000
 70E  H51  CBP  CBQ  109.34  3.000
 70E  H50  CBP  CBQ  109.35  3.000
 70E  H51  CBP  CBO  109.35  3.000
 70E  H50  CBP  CBO  109.48  3.000
 70E  CBQ  CBP  CBO  113.07  3.000
 70E  H53  CBQ  H52  105.96  3.000
 70E  H53  CBQ  CBR  109.37  3.000
 70E  H52  CBQ  CBR  109.28  3.000
 70E  H53  CBQ  CBP  109.28  3.000
 70E  H52  CBQ  CBP  109.22  3.000
 70E  CBR  CBQ  CBP  113.46  3.000
 70E  H55  CBR  H54  106.00  3.000
 70E  H55  CBR  CBS  109.33  3.000
 70E  H54  CBR  CBS  109.33  3.000
 70E  H55  CBR  CBQ  109.35  3.000
 70E  H54  CBR  CBQ  109.45  3.000
 70E  CBS  CBR  CBQ  113.13  3.000
 70E  H57  CBS  H56  105.96  3.000
 70E  H57  CBS  CBT  109.37  3.000
 70E  H56  CBS  CBT  109.31  3.000
 70E  H57  CBS  CBR  109.29  3.000
 70E  H56  CBS  CBR  109.23  3.000
 70E  CBT  CBS  CBR  113.41  3.000
 70E  H59  CBT  H58  105.99  3.000
 70E  H59  CBT  CBU  109.32  3.000
 70E  H58  CBT  CBU  109.31  3.000
 70E  H59  CBT  CBS  109.36  3.000
 70E  H58  CBT  CBS  109.42  3.000
 70E  CBU  CBT  CBS  113.18  3.000
 70E  H61  CBU  H60  105.96  3.000
 70E  H61  CBU  CBV  109.36  3.000
 70E  H60  CBU  CBV  109.33  3.000
 70E  H61  CBU  CBT  109.30  3.000
 70E  H60  CBU  CBT  109.25  3.000
 70E  CBV  CBU  CBT  113.37  3.000
 70E  H63  CBV  H62  106.00  3.000
 70E  H63  CBV  CBW  109.35  3.000
 70E  H62  CBV  CBW  109.30  3.000
 70E  H63  CBV  CBU  109.37  3.000
 70E  H62  CBV  CBU  109.38  3.000
 70E  CBW  CBV  CBU  113.19  3.000
 70E  H65  CBW  H64  105.97  3.000
 70E  H65  CBW  CBX  109.28  3.000
 70E  H64  CBW  CBX  109.31  3.000
 70E  H65  CBW  CBV  109.33  3.000
 70E  H64  CBW  CBV  109.30  3.000
 70E  CBX  CBW  CBV  113.39  3.000
 70E  H67  CBX  H66  106.02  3.000
 70E  H67  CBX  CBY  109.66  3.000
 70E  H66  CBX  CBY  109.62  3.000
 70E  H67  CBX  CBW  109.31  3.000
 70E  H66  CBX  CBW  109.28  3.000
 70E  CBY  CBX  CBW  112.74  3.000
 70E  H70  CBY  H69  107.60  3.000
 70E  H70  CBY  H68  107.67  3.000
 70E  H69  CBY  H68  107.56  3.000
 70E  H70  CBY  CBX  111.72  3.000
 70E  H69  CBY  CBX  111.04  3.000
 70E  H68  CBY  CBX  111.06  3.000
 70E  CAG  OAO  CAN  118.21  3.000
 70E  H72  CAG  H71  108.49  3.000
 70E  H72  CAG  C5   111.90  3.000
 70E  H71  CAG  C5   109.41  3.000
 70E  H72  CAG  OAO  109.61  3.000
 70E  H71  CAG  OAO  110.42  3.000
 70E  C5   CAG  OAO  107.00  3.000
 70E  H73  OBF  CBE  107.82  3.000
 70E  H74  C1   O5   104.36  3.000
 70E  H74  C1   C2   108.86  3.000
 70E  O5   C1   C2   111.67  3.000
 70E  H74  C1   O1   110.81  3.000
 70E  C2   C1   O1   108.48  3.000
 70E  O5   C1   O1   112.59  3.000
 70E  H75  O1   C1   108.64  3.000
 70E  H76  C2   C3   108.37  3.000
 70E  H76  C2   O2   110.64  3.000
 70E  C3   C2   O2   107.43  3.000
 70E  H76  C2   C1   107.83  3.000
 70E  O2   C2   C1   110.42  3.000
 70E  C3   C2   C1   112.17  3.000
 70E  H77  O2   C2   108.29  3.000
 70E  H78  C3   C4   108.56  3.000
 70E  H78  C3   O3   110.66  3.000
 70E  C4   C3   O3   106.13  3.000
 70E  H78  C3   C2   107.35  3.000
 70E  O3   C3   C2   111.81  3.000
 70E  C4   C3   C2   112.33  3.000
 70E  H79  O3   C3   108.94  3.000
 70E  H80  C4   C5   107.70  3.000
 70E  H80  C4   O4   111.10  3.000
 70E  C5   C4   O4   108.49  3.000
 70E  H80  C4   C3   107.35  3.000
 70E  C5   C4   C3   109.66  3.000
 70E  O4   C4   C3   112.43  3.000
 70E  H81  O4   C4   108.73  3.000
 70E  H82  C5   O5   110.82  3.000
 70E  H82  C5   C4   107.24  3.000
 70E  O5   C5   C4   111.28  3.000
 70E  H82  C5   CAG  107.93  3.000
 70E  O5   C5   CAG  107.83  3.000
 70E  C4   C5   CAG  111.71  3.000
 70E  C5   O5   C1   114.87  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
 70E  Var_01  C5   CAG  OAO  CAN  -168.47  30.0  3
 70E  Var_02  CAS  CAR  CAQ  CAP  -178.35  30.0  1
 70E  Var_03  CAT  CAS  CAR  CAQ  -178.50  30.0  2
 70E  Var_04  CAU  CAT  CAS  CAR  -173.72  30.0  1
 70E  Var_05  CAV  CAU  CAT  CAS   179.97  30.0  2
 70E  Var_06  CAW  CAV  CAU  CAT  -176.07  30.0  1
 70E  Var_07  CAX  CAW  CAV  CAU   179.21  30.0  3
 70E  Var_08  CAY  CAX  CAW  CAV  -177.95  30.0  1
 70E  Var_09  CAZ  CAY  CAX  CAW   179.32  30.0  3
 70E  Var_10  CBA  CAZ  CAY  CAX  -179.01  30.0  1
 70E  Var_11  CBB  CBA  CAZ  CAY   179.61  30.0  3
 70E  Var_12  CBC  CBB  CBA  CAZ  -179.58  30.0  3
 70E  Var_13  CBD  CBC  CBB  CBA   179.84  30.0  1
 70E  Var_14  CBI  CBH  CBG  CBE  -175.76  30.0  3
 70E  Var_15  CBJ  CBI  CBH  CBG  -179.28  30.0  2
 70E  Var_16  CBK  CBJ  CBI  CBH  -176.23  30.0  3
 70E  Var_17  CBL  CBK  CBJ  CBI  -178.45  30.0  1
 70E  Var_18  CBM  CBL  CBK  CBJ  -177.69  30.0  3
 70E  Var_19  CBN  CBM  CBL  CBK  -178.45  30.0  3
 70E  Var_20  CBO  CBN  CBM  CBL  -179.03  30.0  3
 70E  Var_21  CBP  CBO  CBN  CBM  -178.75  30.0  3
 70E  Var_22  CBQ  CBP  CBO  CBN  -179.67  30.0  3
 70E  Var_23  CBR  CBQ  CBP  CBO  -179.05  30.0  3
 70E  Var_24  CBS  CBR  CBQ  CBP  -179.92  30.0  3
 70E  Var_25  CBT  CBS  CBR  CBQ  -179.37  30.0  3
 70E  Var_26  CBU  CBT  CBS  CBR  -179.99  30.0  3
 70E  Var_27  CBV  CBU  CBT  CBS  -179.68  30.0  3
 70E  Var_28  CBW  CBV  CBU  CBT  -179.98  30.0  2
 70E  Var_29  CBX  CBW  CBV  CBU  -180.00  30.0  3
 70E  Var_30  CBY  CBX  CBW  CBV  -179.96  30.0  3
 70E  Var_31  H28  CBD  CBC  CBB  -179.93  30.0  3
 70E  Var_32  H68  CBY  CBX  CBW   -60.00  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
 70E  chir_01  CAP  CAQ  CAN  CBE  negativ
 70E  chir_02  CBE  OBF  CAP  CBG  negativ
 70E  chir_03  C1   O5   C2   O1   positiv
 70E  chir_04  C2   O2   C1   C3   negativ
 70E  chir_05  C3   O3   C2   C4   positiv
 70E  chir_06  C4   O4   C3   C5   negativ
 70E  chir_07  C5   O5   C4   CAG  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
 70E  plan-1  CAN  0.020
 70E  plan-1  CAP  0.020
 70E  plan-1  OAM  0.020
 70E  plan-1  OAO  0.020

