# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Jul 31 22:33:47 2022
#   Inital geometry file: a 232 line input string
#   Ligand name: (3~{S},5~{S})-5-methyl-3-[(13~{R})-13-oxidanyl-13-[(2~{R},5~{R})-5-[(2~{R},5~{R})-5-[(1~{R})-1-oxidanylundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]oxolan-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCC[C@@H](O)[C@H]1CC[C@@H](O1)[C@H]2CC[C@@H](O2)[C@H](O)CCCCCCCCCCCC[C@H]3C[C@H](C)OC3=O
#
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
 88I  88I  "(3~{S},5~{S})-5-methyl-3-[(13~{R})-13-oxidanyl-13-[(2~{R},5~{R})-5-[(2~{R},5~{R})-5-[(1~{R})-1-oxidanylundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]oxolan-2-one"
  ligand  111  43  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_88I
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
 88I  C1   C  CR15  0   0.051  220.6454  241.3370  293.3159
 88I  C1'  C  CH1   0   0.048  218.1199  243.7270  293.8676
 88I  C10  C  CH2   0  -0.431  225.9687  233.6148  294.7712
 88I  C11  C  CH2   0  -0.434  226.9822  232.5416  295.1604
 88I  C12  C  CH2   0  -0.429  226.3565  231.2679  295.7448
 88I  C13  C  CH2   0  -0.430  226.3606  231.1939  297.2711
 88I  C16  C  C     0   0.568  224.8500  231.1499  300.0388
 88I  C17  C  CH1   0   0.042  223.5479  233.0239  300.3012
 88I  C18  C  CH3   0  -0.678  222.8093  233.6150  301.4757
 88I  C2   C  CH2   0  -0.423  222.9410  237.4177  293.2857
 88I  C2'  C  CR15  0   0.046  219.6036  243.3801  293.8143
 88I  C20  C  CH2   0  -0.502  221.2724  241.8831  294.5921
 88I  C21  C  CH2   0  -0.492  220.1993  242.8332  295.1083
 88I  C24  C  CH2   0  -0.495  217.1750  242.5590  294.1328
 88I  C25  C  CH2   0  -0.491  216.0377  243.2456  294.8780
 88I  C28  C  CH2   0  -0.430  216.8098  246.5162  296.8944
 88I  C29  C  CH2   0  -0.421  215.9995  247.6290  297.5501
 88I  C30  C  CH2   0  -0.421  216.8752  248.5525  298.3910
 88I  C31  C  CH2   0  -0.420  216.1061  249.5980  299.1920
 88I  C32  C  CH2   0  -0.415  215.3938  250.6533  298.3542
 88I  C33  C  CH2   0  -0.405  214.7021  251.7052  299.2117
 88I  C34  C  CH2   0  -0.415  213.9986  252.7915  298.4084
 88I  C35  C  CH2   0  -0.415  213.3113  253.8221  299.2960
 88I  C36  C  CH2   0  -0.424  212.5547  254.9098  298.5391
 88I  C37  C  CH3   0  -0.665  213.4500  255.8245  297.7129
 88I  C4   C  CH2   0  -0.474  224.9875  233.4996  300.1341
 88I  C4'  C  CH1   0   0.063  216.7819  244.2907  295.7026
 88I  C5   C  CH1   0  -0.422  225.6711  232.2974  299.4908
 88I  C5'  C  CH1   0   0.025  215.9755  245.5288  296.0890
 88I  C6   C  CH2   0  -0.432  225.6231  232.3377  297.9547
 88I  C7   C  CH2   0  -0.423  224.6405  236.4392  294.9266
 88I  C8   C  CH2   0  -0.464  222.6044  239.8680  292.6714
 88I  C9   C  CH2   0  -0.420  226.6257  234.9278  294.3627
 88I  CAA  C  CH2   0  -0.423  225.6483  235.9926  293.8714
 88I  CAB  C  CH2   0  -0.424  223.8104  237.6531  294.5166
 88I  CAC  C  CH2   0  -0.435  221.9399  238.5361  293.0104
 88I  CAD  C  CH1   0   0.035  221.6573  240.9793  292.2345
 88I  O2'  O  O     0  -0.528  219.7985  242.3744  292.8283
 88I  O3   O  O2    0  -0.443  223.6700  231.5950  300.4736
 88I  O4'  O  O2    0  -0.517  217.9139  244.6532  294.9237
 88I  O5'  O  OH1   0  -0.672  215.4485  246.2066  294.9679
 88I  OP3  O  OH1   0  -0.674  221.0195  240.5814  291.0387
 88I  H1   H  HCR5  0   0.215  220.0231  240.4613  293.5463
 88I  H38  H  HCH1  0   0.217  217.8388  244.2025  292.9169
 88I  H18  H  HCH2  0   0.209  225.3561  233.2404  293.9433
 88I  H19  H  HCH2  0   0.223  225.2744  233.7899  295.5972
 88I  H20  H  HCH2  0   0.212  227.6996  232.9608  295.8755
 88I  H21  H  HCH2  0   0.222  227.5693  232.2900  294.2727
 88I  H23  H  HCH2  0   0.227  226.8933  230.3921  295.3726
 88I  H22  H  HCH2  0   0.214  225.3295  231.1614  295.3785
 88I  H24  H  HCH2  0   0.228  225.9287  230.2374  297.5729
 88I  H25  H  HCH2  0   0.213  227.3980  231.1854  297.6225
 88I  H28  H  HCH1  0   0.247  222.9789  233.1918  299.3816
 88I  H30  H  HCH3  0   0.240  222.7206  234.6929  301.3378
 88I  H31  H  HCH3  0   0.245  221.8019  233.2087  301.5664
 88I  H29  H  HCH3  0   0.233  223.3457  233.4370  302.4086
 88I  H8   H  HCH2  0   0.215  222.3907  236.4799  293.4171
 88I  H9   H  HCH2  0   0.213  223.5712  237.2770  292.4017
 88I  H37  H  HCR5  0   0.220  220.1606  244.2799  293.5177
 88I  H34  H  HCH2  0   0.252  221.5236  241.0949  295.3015
 88I  H33  H  HCH2  0   0.235  222.1921  242.4290  294.3615
 88I  H35  H  HCH2  0   0.251  220.6006  243.6244  295.7396
 88I  H36  H  HCH2  0   0.237  219.4602  242.2858  295.6978
 88I  H39  H  HCH2  0   0.250  216.8536  242.0722  293.2133
 88I  H40  H  HCH2  0   0.235  217.6386  241.7987  294.7656
 88I  H41  H  HCH2  0   0.226  215.3517  243.7138  294.1675
 88I  H42  H  HCH2  0   0.249  215.4582  242.5673  295.5039
 88I  H46  H  HCH2  0   0.220  217.5820  246.9510  296.2523
 88I  H47  H  HCH2  0   0.217  217.3395  245.9598  297.6745
 88I  H48  H  HCH2  0   0.204  215.2280  247.1861  298.1902
 88I  H49  H  HCH2  0   0.219  215.4716  248.2043  296.7859
 88I  H50  H  HCH2  0   0.214  217.4610  247.9423  299.0860
 88I  H51  H  HCH2  0   0.206  217.6032  249.0517  297.7418
 88I  H52  H  HCH2  0   0.214  216.8022  250.1030  299.8696
 88I  H53  H  HCH2  0   0.205  215.3762  249.0937  299.8355
 88I  H54  H  HCH2  0   0.211  214.6560  250.1818  297.6970
 88I  H55  H  HCH2  0   0.204  216.1190  251.1412  297.6929
 88I  H56  H  HCH2  0   0.205  213.9766  251.2136  299.8698
 88I  H57  H  HCH2  0   0.204  215.4391  252.1714  299.8754
 88I  H59  H  HCH2  0   0.211  214.7277  253.2804  297.7542
 88I  H58  H  HCH2  0   0.204  213.2574  252.3322  297.7445
 88I  H60  H  HCH2  0   0.213  212.6138  253.3034  299.9616
 88I  H61  H  HCH2  0   0.204  214.0558  254.2918  299.9490
 88I  H62  H  HCH2  0   0.218  211.9960  255.5148  299.2583
 88I  H63  H  HCH2  0   0.208  211.8059  254.4453  297.8897
 88I  H65  H  HCH3  0   0.225  212.8756  256.6321  297.2575
 88I  H66  H  HCH3  0   0.213  214.2234  256.2801  298.3348
 88I  H64  H  HCH3  0   0.219  213.9508  255.2877  296.9065
 88I  H32  H  HCH2  0   0.258  225.4262  233.7166  301.1113
 88I  H67  H  HCH2  0   0.262  225.0493  234.4055  299.5314
 88I  H43  H  HCH1  0   0.204  217.1220  243.8257  296.6406
 88I  H68  H  HCH1  0   0.284  226.7098  232.1853  299.8092
 88I  H44  H  HCH1  0   0.201  215.1647  245.1649  296.7392
 88I  H27  H  HCH2  0   0.248  226.0721  233.2897  297.6607
 88I  H26  H  HCH2  0   0.231  224.5834  232.3734  297.6122
 88I  H13  H  HCH2  0   0.211  223.9640  235.6140  295.1703
 88I  H12  H  HCH2  0   0.212  225.1769  236.6744  295.8522
 88I  H4   H  HCH2  0   0.229  223.3376  239.7099  291.8736
 88I  H5   H  HCH2  0   0.237  223.1747  240.2340  293.5286
 88I  H17  H  HCH2  0   0.205  227.1912  235.3245  295.2134
 88I  H16  H  HCH2  0   0.214  227.3623  234.7291  293.5773
 88I  H15  H  HCH2  0   0.212  226.2161  236.8662  293.5334
 88I  H14  H  HCH2  0   0.212  225.1222  235.6163  292.9887
 88I  H10  H  HCH2  0   0.212  224.4806  238.5021  294.3473
 88I  H11  H  HCH2  0   0.213  223.1654  237.9398  295.3541
 88I  H7   H  HCH2  0   0.213  221.2922  238.6483  293.8859
 88I  H6   H  HCH2  0   0.225  221.2898  238.2330  292.1866
 88I  H2   H  HCH1  0   0.198  222.2663  241.8811  292.0570
 88I  H45  H  HOH1  0   0.449  214.6565  245.7519  294.6696
 88I  H3   H  HOH1  0   0.443  220.4270  241.2906  290.7694
 88I  O3'  O  O     0  -0.432  225.1358  229.9836  300.0988

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
 88I  O3'  C16  double  1.202  0.020  1.202
 88I  OP3  CAD  single  1.412  0.020  1.412
 88I  C16  O3   single  1.334  0.020  1.334
 88I  C16  C5   single  1.514  0.020  1.514
 88I  C12  C13  single  1.528  0.020  1.528
 88I  C12  C11  single  1.535  0.020  1.535
 88I  C37  C36  single  1.523  0.020  1.523
 88I  C13  C6   single  1.523  0.020  1.523
 88I  O3   C17  single  1.444  0.020  1.444
 88I  C5   C6   single  1.537  0.020  1.537
 88I  C5   C4   single  1.525  0.020  1.525
 88I  CAD  C8   single  1.524  0.020  1.524
 88I  CAD  C1   single  1.524  0.020  1.524
 88I  C32  C33  single  1.523  0.020  1.523
 88I  C32  C31  single  1.524  0.020  1.524
 88I  C18  C17  single  1.508  0.020  1.508
 88I  C1'  O4'  single  1.420  0.020  1.420
 88I  C1'  C2'  single  1.525  0.020  1.525
 88I  C1'  C24  single  1.526  0.020  1.526
 88I  O2'  C2'  single  1.422  0.020  1.422
 88I  O2'  C1   single  1.425  0.020  1.425
 88I  C30  C29  single  1.525  0.020  1.525
 88I  C30  C31  single  1.525  0.020  1.525
 88I  C34  C33  single  1.523  0.020  1.523
 88I  C34  C35  single  1.524  0.020  1.524
 88I  C8   CAC  single  1.527  0.020  1.527
 88I  C28  C29  single  1.525  0.020  1.525
 88I  C28  C5'  single  1.523  0.020  1.523
 88I  C4   C17  single  1.525  0.020  1.525
 88I  O4'  C4'  single  1.421  0.020  1.421
 88I  C2'  C21  single  1.526  0.020  1.526
 88I  C24  C25  single  1.523  0.020  1.523
 88I  C11  C10  single  1.527  0.020  1.527
 88I  C25  C4'  single  1.525  0.020  1.525
 88I  C1   C20  single  1.523  0.020  1.523
 88I  O5'  C5'  single  1.412  0.020  1.412
 88I  C36  C35  single  1.526  0.020  1.526
 88I  C10  C9   single  1.524  0.020  1.524
 88I  CAC  C2   single  1.526  0.020  1.526
 88I  C5'  C4'  single  1.527  0.020  1.527
 88I  C2   CAB  single  1.525  0.020  1.525
 88I  C21  C20  single  1.523  0.020  1.523
 88I  C9   CAA  single  1.527  0.020  1.527
 88I  CAA  C7   single  1.526  0.020  1.526
 88I  CAB  C7   single  1.527  0.020  1.527
 88I  C1   H1   single  0.970  0.020  1.090
 88I  C1'  H38  single  0.970  0.020  1.090
 88I  C10  H18  single  0.970  0.020  1.090
 88I  C10  H19  single  0.970  0.020  1.090
 88I  C11  H20  single  0.970  0.020  1.090
 88I  C11  H21  single  0.970  0.020  1.090
 88I  C12  H23  single  0.970  0.020  1.090
 88I  C12  H22  single  0.970  0.020  1.090
 88I  C13  H24  single  0.970  0.020  1.090
 88I  C13  H25  single  0.970  0.020  1.090
 88I  C17  H28  single  0.970  0.020  1.090
 88I  C18  H30  single  0.970  0.020  1.090
 88I  C18  H31  single  0.970  0.020  1.090
 88I  C18  H29  single  0.970  0.020  1.090
 88I  C2   H8   single  0.970  0.020  1.090
 88I  C2   H9   single  0.970  0.020  1.090
 88I  C2'  H37  single  0.970  0.020  1.090
 88I  C20  H34  single  0.970  0.020  1.090
 88I  C20  H33  single  0.970  0.020  1.090
 88I  C21  H35  single  0.970  0.020  1.090
 88I  C21  H36  single  0.970  0.020  1.090
 88I  C24  H39  single  0.970  0.020  1.090
 88I  C24  H40  single  0.970  0.020  1.090
 88I  C25  H41  single  0.970  0.020  1.090
 88I  C25  H42  single  0.970  0.020  1.090
 88I  C28  H46  single  0.970  0.020  1.090
 88I  C28  H47  single  0.970  0.020  1.090
 88I  C29  H48  single  0.970  0.020  1.090
 88I  C29  H49  single  0.970  0.020  1.090
 88I  C30  H50  single  0.970  0.020  1.090
 88I  C30  H51  single  0.970  0.020  1.090
 88I  C31  H52  single  0.970  0.020  1.090
 88I  C31  H53  single  0.970  0.020  1.090
 88I  C32  H54  single  0.970  0.020  1.090
 88I  C32  H55  single  0.970  0.020  1.090
 88I  C33  H56  single  0.970  0.020  1.090
 88I  C33  H57  single  0.970  0.020  1.090
 88I  C34  H59  single  0.970  0.020  1.090
 88I  C34  H58  single  0.970  0.020  1.090
 88I  C35  H60  single  0.970  0.020  1.090
 88I  C35  H61  single  0.970  0.020  1.090
 88I  C36  H62  single  0.970  0.020  1.090
 88I  C36  H63  single  0.970  0.020  1.090
 88I  C37  H65  single  0.970  0.020  1.090
 88I  C37  H66  single  0.970  0.020  1.090
 88I  C37  H64  single  0.970  0.020  1.090
 88I  C4   H32  single  0.970  0.020  1.090
 88I  C4   H67  single  0.970  0.020  1.090
 88I  C4'  H43  single  0.970  0.020  1.090
 88I  C5   H68  single  0.970  0.020  1.090
 88I  C5'  H44  single  0.970  0.020  1.090
 88I  C6   H27  single  0.970  0.020  1.090
 88I  C6   H26  single  0.970  0.020  1.090
 88I  C7   H13  single  0.970  0.020  1.090
 88I  C7   H12  single  0.970  0.020  1.090
 88I  C8   H4   single  0.970  0.020  1.090
 88I  C8   H5   single  0.970  0.020  1.090
 88I  C9   H17  single  0.970  0.020  1.090
 88I  C9   H16  single  0.970  0.020  1.090
 88I  CAA  H15  single  0.970  0.020  1.090
 88I  CAA  H14  single  0.970  0.020  1.090
 88I  CAB  H10  single  0.970  0.020  1.090
 88I  CAB  H11  single  0.970  0.020  1.090
 88I  CAC  H7   single  0.970  0.020  1.090
 88I  CAC  H6   single  0.970  0.020  1.090
 88I  CAD  H2   single  0.970  0.020  1.090
 88I  O5'  H45  single  0.850  0.020  0.980
 88I  OP3  H3   single  0.850  0.020  0.980

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 88I  H1   C1   O2'  108.38  3.000
 88I  H1   C1   CAD  109.75  3.000
 88I  O2'  C1   CAD  108.83  3.000
 88I  H1   C1   C20  110.08  3.000
 88I  O2'  C1   C20  105.68  3.000
 88I  CAD  C1   C20  113.92  3.000
 88I  H38  C1'  O4'  108.90  3.000
 88I  H38  C1'  C24  108.85  3.000
 88I  O4'  C1'  C24  106.28  3.000
 88I  H38  C1'  C2'  108.48  3.000
 88I  C24  C1'  C2'  115.76  3.000
 88I  O4'  C1'  C2'  108.40  3.000
 88I  H19  C10  H18  105.70  3.000
 88I  H19  C10  C9   109.78  3.000
 88I  H18  C10  C9   109.45  3.000
 88I  H19  C10  C11  109.97  3.000
 88I  H18  C10  C11  108.88  3.000
 88I  C9   C10  C11  112.82  3.000
 88I  H21  C11  H20  105.43  3.000
 88I  H21  C11  C12  109.69  3.000
 88I  H20  C11  C12  109.62  3.000
 88I  H21  C11  C10  108.13  3.000
 88I  H20  C11  C10  109.39  3.000
 88I  C12  C11  C10  114.20  3.000
 88I  H22  C12  H23  105.59  3.000
 88I  H22  C12  C13  109.38  3.000
 88I  H23  C12  C13  107.47  3.000
 88I  H22  C12  C11  109.60  3.000
 88I  H23  C12  C11  109.59  3.000
 88I  C13  C12  C11  114.80  3.000
 88I  H25  C13  H24  106.21  3.000
 88I  H25  C13  C6   108.69  3.000
 88I  H24  C13  C6   110.02  3.000
 88I  H25  C13  C12  108.87  3.000
 88I  H24  C13  C12  108.50  3.000
 88I  C6   C13  C12  114.25  3.000
 88I  O3'  C16  O3   121.18  3.000
 88I  O3   C16  C5   110.18  3.000
 88I  O3'  C16  C5   128.64  3.000
 88I  H28  C17  O3   107.22  3.000
 88I  H28  C17  C4   110.54  3.000
 88I  O3   C17  C4   104.00  3.000
 88I  H28  C17  C18  109.86  3.000
 88I  C4   C17  C18  115.17  3.000
 88I  O3   C17  C18  109.64  3.000
 88I  H29  C18  H31  108.82  3.000
 88I  H29  C18  H30  108.03  3.000
 88I  H31  C18  H30  107.69  3.000
 88I  H29  C18  C17  111.18  3.000
 88I  H31  C18  C17  111.80  3.000
 88I  H30  C18  C17  109.19  3.000
 88I  H9   C2   H8   106.03  3.000
 88I  H9   C2   CAC  109.04  3.000
 88I  H8   C2   CAC  108.64  3.000
 88I  H9   C2   CAB  110.08  3.000
 88I  H8   C2   CAB  108.76  3.000
 88I  CAC  C2   CAB  113.98  3.000
 88I  H37  C2'  O2'  108.81  3.000
 88I  H37  C2'  C21  108.93  3.000
 88I  O2'  C2'  C21  106.32  3.000
 88I  H37  C2'  C1'  108.44  3.000
 88I  C21  C2'  C1'  115.58  3.000
 88I  O2'  C2'  C1'  108.58  3.000
 88I  H33  C20  H34  107.71  3.000
 88I  H33  C20  C21  110.63  3.000
 88I  H34  C20  C21  113.13  3.000
 88I  H33  C20  C1   110.39  3.000
 88I  H34  C20  C1   112.40  3.000
 88I  C21  C20  C1   102.57  3.000
 88I  H36  C21  H35  107.49  3.000
 88I  H36  C21  C20  110.30  3.000
 88I  H35  C21  C20  112.96  3.000
 88I  H36  C21  C2'  111.91  3.000
 88I  H35  C21  C2'  112.03  3.000
 88I  C20  C21  C2'  102.19  3.000
 88I  H40  C24  H39  107.66  3.000
 88I  H40  C24  C25  110.31  3.000
 88I  H39  C24  C25  113.22  3.000
 88I  H40  C24  C1'  111.76  3.000
 88I  H39  C24  C1'  112.23  3.000
 88I  C25  C24  C1'  101.68  3.000
 88I  H42  C25  H41  107.83  3.000
 88I  H42  C25  C4'  112.05  3.000
 88I  H41  C25  C4'  111.35  3.000
 88I  H42  C25  C24  113.42  3.000
 88I  H41  C25  C24  110.10  3.000
 88I  C4'  C25  C24  102.07  3.000
 88I  H47  C28  H46  106.18  3.000
 88I  H47  C28  C5'  108.20  3.000
 88I  H46  C28  C5'  109.50  3.000
 88I  H47  C28  C29  108.76  3.000
 88I  H46  C28  C29  109.72  3.000
 88I  C5'  C28  C29  114.17  3.000
 88I  H49  C29  H48  106.33  3.000
 88I  H49  C29  C30  110.14  3.000
 88I  H48  C29  C30  109.07  3.000
 88I  H49  C29  C28  109.90  3.000
 88I  H48  C29  C28  109.29  3.000
 88I  C30  C29  C28  111.95  3.000
 88I  H51  C30  H50  105.93  3.000
 88I  H51  C30  C31  109.51  3.000
 88I  H50  C30  C31  108.57  3.000
 88I  H51  C30  C29  109.30  3.000
 88I  H50  C30  C29  108.65  3.000
 88I  C31  C30  C29  114.52  3.000
 88I  H53  C31  H52  105.79  3.000
 88I  H53  C31  C32  109.28  3.000
 88I  H52  C31  C32  108.55  3.000
 88I  H53  C31  C30  109.19  3.000
 88I  H52  C31  C30  108.70  3.000
 88I  C32  C31  C30  114.94  3.000
 88I  H55  C32  H54  105.99  3.000
 88I  H55  C32  C33  109.43  3.000
 88I  H54  C32  C33  109.23  3.000
 88I  H55  C32  C31  109.30  3.000
 88I  H54  C32  C31  110.29  3.000
 88I  C33  C32  C31  112.39  3.000
 88I  H57  C33  H56  105.81  3.000
 88I  H57  C33  C34  109.06  3.000
 88I  H56  C33  C34  109.32  3.000
 88I  H57  C33  C32  109.23  3.000
 88I  H56  C33  C32  109.20  3.000
 88I  C34  C33  C32  113.91  3.000
 88I  H58  C34  H59  106.00  3.000
 88I  H58  C34  C35  109.34  3.000
 88I  H59  C34  C35  110.27  3.000
 88I  H58  C34  C33  109.45  3.000
 88I  H59  C34  C33  109.03  3.000
 88I  C35  C34  C33  112.54  3.000
 88I  H61  C35  H60  105.88  3.000
 88I  H61  C35  C36  109.08  3.000
 88I  H60  C35  C36  108.87  3.000
 88I  H61  C35  C34  109.29  3.000
 88I  H60  C35  C34  108.72  3.000
 88I  C36  C35  C34  114.63  3.000
 88I  H63  C36  H62  105.99  3.000
 88I  H63  C36  C37  109.57  3.000
 88I  H62  C36  C37  108.95  3.000
 88I  H63  C36  C35  109.33  3.000
 88I  H62  C36  C35  108.76  3.000
 88I  C37  C36  C35  113.93  3.000
 88I  H64  C37  H66  107.53  3.000
 88I  H64  C37  H65  107.31  3.000
 88I  H66  C37  H65  107.57  3.000
 88I  H64  C37  C36  112.05  3.000
 88I  H66  C37  C36  110.97  3.000
 88I  H65  C37  C36  111.20  3.000
 88I  H67  C4   H32  107.86  3.000
 88I  H67  C4   C5   113.36  3.000
 88I  H32  C4   C5   110.72  3.000
 88I  H67  C4   C17  111.92  3.000
 88I  H32  C4   C17  110.05  3.000
 88I  C5   C4   C17  102.91  3.000
 88I  H43  C4'  O4'  109.19  3.000
 88I  H43  C4'  C5'  106.86  3.000
 88I  O4'  C4'  C5'  110.64  3.000
 88I  H43  C4'  C25  108.78  3.000
 88I  C5'  C4'  C25  115.77  3.000
 88I  O4'  C4'  C25  105.50  3.000
 88I  H68  C5   C6   108.88  3.000
 88I  H68  C5   C4   112.59  3.000
 88I  C6   C5   C4   112.75  3.000
 88I  H68  C5   C16  109.42  3.000
 88I  C4   C5   C16  101.63  3.000
 88I  C6   C5   C16  111.39  3.000
 88I  H44  C5'  O5'  110.65  3.000
 88I  H44  C5'  C4'  105.68  3.000
 88I  O5'  C5'  C4'  112.66  3.000
 88I  H44  C5'  C28  107.78  3.000
 88I  C4'  C5'  C28  111.72  3.000
 88I  O5'  C5'  C28  108.25  3.000
 88I  H26  C6   H27  106.11  3.000
 88I  H26  C6   C5   110.06  3.000
 88I  H27  C6   C5   106.19  3.000
 88I  H26  C6   C13  110.11  3.000
 88I  H27  C6   C13  109.55  3.000
 88I  C5   C6   C13  114.44  3.000
 88I  H12  C7   H13  106.05  3.000
 88I  H12  C7   CAB  108.81  3.000
 88I  H13  C7   CAB  108.86  3.000
 88I  H12  C7   CAA  108.89  3.000
 88I  H13  C7   CAA  109.97  3.000
 88I  CAB  C7   CAA  113.96  3.000
 88I  H5   C8   H4   105.69  3.000
 88I  H5   C8   CAD  107.76  3.000
 88I  H4   C8   CAD  108.21  3.000
 88I  H5   C8   CAC  110.19  3.000
 88I  H4   C8   CAC  109.10  3.000
 88I  CAD  C8   CAC  115.43  3.000
 88I  H16  C9   H17  105.98  3.000
 88I  H16  C9   CAA  109.05  3.000
 88I  H17  C9   CAA  109.13  3.000
 88I  H16  C9   C10  109.02  3.000
 88I  H17  C9   C10  109.05  3.000
 88I  CAA  C9   C10  114.28  3.000
 88I  H14  CAA  H15  105.94  3.000
 88I  H14  CAA  C9   109.12  3.000
 88I  H15  CAA  C9   108.89  3.000
 88I  H14  CAA  C7   109.93  3.000
 88I  H15  CAA  C7   108.80  3.000
 88I  C9   CAA  C7   113.85  3.000
 88I  H11  CAB  H10  106.00  3.000
 88I  H11  CAB  C7   108.84  3.000
 88I  H10  CAB  C7   108.99  3.000
 88I  H11  CAB  C2   108.77  3.000
 88I  H10  CAB  C2   110.11  3.000
 88I  C7   CAB  C2   113.83  3.000
 88I  H6   CAC  H7   106.22  3.000
 88I  H6   CAC  C8   109.49  3.000
 88I  H7   CAC  C8   110.22  3.000
 88I  H6   CAC  C2   108.85  3.000
 88I  H7   CAC  C2   108.61  3.000
 88I  C8   CAC  C2   113.20  3.000
 88I  H2   CAD  OP3  110.09  3.000
 88I  H2   CAD  C8   107.42  3.000
 88I  OP3  CAD  C8   108.53  3.000
 88I  H2   CAD  C1   106.81  3.000
 88I  C8   CAD  C1   112.36  3.000
 88I  OP3  CAD  C1   111.54  3.000
 88I  C2'  O2'  C1   111.04  3.000
 88I  C17  O3   C16  111.46  3.000
 88I  C4'  O4'  C1'  110.91  3.000
 88I  H45  O5'  C5'  109.09  3.000
 88I  H3   OP3  CAD  107.89  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
 88I  Var_01   C2'  C21  C20  C1    -34.25  30.0  1
 88I  Var_02   C4'  C25  C24  C1'   -35.95  30.0  1
 88I  Var_03   C5   C16  O3   C17    -0.60  30.0  1
 88I  Var_04   O3'  C16  O3   C17  -179.94  30.0  1
 88I  Var_05   H35  C21  C20  C1   -154.79  30.0  1
 88I  Var_06   H36  C21  C20  C1     84.89  30.0  1
 88I  Var_07   H41  C25  C24  C1'    82.39  30.0  1
 88I  Var_08   H42  C25  C24  C1'  -156.69  30.0  1
 88I  Var_09   H34  C20  C21  C2'  -155.56  30.0  1
 88I  Var_10   H33  C20  C21  C2'    83.49  30.0  1
 88I  Var_11   H39  C24  C25  C4'  -156.55  30.0  1
 88I  Var_12   H40  C24  C25  C4'    82.74  30.0  1
 88I  Var_13   C5   C6   C13  C12  -177.74  30.0  3
 88I  Var_14   H24  C13  C6   C5     59.95  30.0  1
 88I  Var_15   H25  C13  C6   C5    -55.95  30.0  1
 88I  Var_16   C13  C12  C11  C10   -98.23  30.0  1
 88I  Var_17   C7   CAA  C9   C10    62.56  30.0  3
 88I  Var_18   C6   C13  C12  C11    58.93  30.0  3
 88I  Var_19   CAA  C9   C10  C11   175.84  30.0  3
 88I  Var_20   C9   C10  C11  C12   172.69  30.0  3
 88I  Var_21   CAD  C8   CAC  C2    173.40  30.0  1
 88I  Var_22   CAA  C7   CAB  C2     62.13  30.0  3
 88I  Var_23   C31  C30  C29  C28  -173.84  30.0  1
 88I  Var_24   C32  C31  C30  C29   -66.63  30.0  3
 88I  Var_25   C5'  C28  C29  C30   177.55  30.0  1
 88I  Var_26   C33  C32  C31  C30  -177.20  30.0  2
 88I  Var_27   C34  C33  C32  C31   179.00  30.0  3
 88I  Var_28   C35  C34  C33  C32   179.68  30.0  1
 88I  Var_29   C36  C35  C34  C33  -178.21  30.0  3
 88I  Var_30   C37  C36  C35  C34   -65.55  30.0  1
 88I  Var_31   CAC  C2   CAB  C7    170.23  30.0  2
 88I  Var_32   CAB  C2   CAC  C8     64.34  30.0  3
 88I  Var_33   CAB  C7   CAA  C9    170.76  30.0  3
 88I  Var_34   H23  C12  C11  C10   140.74  30.0  1
 88I  Var_35   H22  C12  C11  C10    25.31  30.0  1
 88I  Var_36   H15  CAA  C9   C10  -175.86  30.0  3
 88I  Var_37   H14  CAA  C9   C10   -60.65  30.0  3
 88I  Var_38   H24  C13  C12  C11  -177.94  30.0  3
 88I  Var_39   H25  C13  C12  C11   -62.77  30.0  3
 88I  Var_40   H17  C9   C10  C11   -61.73  30.0  3
 88I  Var_41   H16  C9   C10  C11    53.55  30.0  3
 88I  Var_42   H27  C6   C13  C12   -58.64  30.0  3
 88I  Var_43   H26  C6   C13  C12    57.69  30.0  3
 88I  Var_44   H18  C10  C11  C12   -65.61  30.0  3
 88I  Var_45   H19  C10  C11  C12    49.76  30.0  3
 88I  Var_46   H20  C11  C12  C13    24.90  30.0  3
 88I  Var_47   H21  C11  C12  C13   140.22  30.0  3
 88I  Var_48   H4   C8   CAC  C2     51.34  30.0  1
 88I  Var_49   H5   C8   CAC  C2    -64.28  30.0  1
 88I  Var_50   H13  C7   CAB  C2    -61.01  30.0  3
 88I  Var_51   H12  C7   CAB  C2   -176.16  30.0  3
 88I  Var_52   H50  C30  C29  C28   -52.28  30.0  1
 88I  Var_53   H51  C30  C29  C28    62.88  30.0  1
 88I  Var_54   H52  C31  C30  C29   171.52  30.0  3
 88I  Var_55   H53  C31  C30  C29    56.55  30.0  3
 88I  Var_56   H46  C28  C29  C30   -59.11  30.0  1
 88I  Var_57   H47  C28  C29  C30    56.63  30.0  1
 88I  Var_58   H54  C32  C31  C30    60.65  30.0  2
 88I  Var_59   H55  C32  C31  C30   -55.50  30.0  2
 88I  Var_60   H56  C33  C32  C31   -58.48  30.0  3
 88I  Var_61   H57  C33  C32  C31    56.79  30.0  3
 88I  Var_62   H48  C29  C30  C31   -52.76  30.0  3
 88I  Var_63   H49  C29  C30  C31    63.57  30.0  3
 88I  Var_64   H59  C34  C33  C32   -57.64  30.0  1
 88I  Var_65   H58  C34  C33  C32    57.89  30.0  1
 88I  Var_66   H50  C30  C31  C32   171.76  30.0  2
 88I  Var_67   H51  C30  C31  C32    56.53  30.0  2
 88I  Var_68   H52  C31  C32  C33   -55.27  30.0  3
 88I  Var_69   H53  C31  C32  C33    59.66  30.0  3
 88I  Var_70   H60  C35  C34  C33   -56.14  30.0  3
 88I  Var_71   H61  C35  C34  C33    58.99  30.0  3
 88I  Var_72   H54  C32  C33  C34   -58.25  30.0  2
 88I  Var_73   H55  C32  C33  C34    57.37  30.0  2
 88I  Var_74   H62  C36  C35  C34   172.72  30.0  1
 88I  Var_75   H63  C36  C35  C34    57.41  30.0  1
 88I  Var_76   H56  C33  C34  C35    57.23  30.0  3
 88I  Var_77   H57  C33  C34  C35   -58.02  30.0  3
 88I  Var_78   H65  C37  C36  C35  -175.35  30.0  3
 88I  Var_79   H66  C37  C36  C35   -55.66  30.0  3
 88I  Var_80   H64  C37  C36  C35    64.55  30.0  3
 88I  Var_81   H59  C34  C35  C36    59.81  30.0  2
 88I  Var_82   H58  C34  C35  C36   -56.36  30.0  2
 88I  Var_83   H60  C35  C36  C37   172.45  30.0  3
 88I  Var_84   H61  C35  C36  C37    57.35  30.0  3
 88I  Var_85   H48  C29  C28  C5'    56.60  30.0  3
 88I  Var_86   H49  C29  C28  C5'   -59.72  30.0  3
 88I  Var_87   H23  C12  C13  C6   -178.90  30.0  1
 88I  Var_88   H22  C12  C13  C6    -64.74  30.0  1
 88I  Var_89   H17  C9   CAA  C7    -59.82  30.0  2
 88I  Var_90   H16  C9   CAA  C7   -175.16  30.0  2
 88I  Var_91   H8   C2   CAB  C7     48.86  30.0  2
 88I  Var_92   H9   C2   CAB  C7    -66.91  30.0  2
 88I  Var_93   H8   C2   CAC  C8   -174.22  30.0  3
 88I  Var_94   H9   C2   CAC  C8    -59.09  30.0  3
 88I  Var_95   H20  C11  C10  C9     49.43  30.0  2
 88I  Var_96   H21  C11  C10  C9    -64.91  30.0  2
 88I  Var_97   H13  C7   CAA  C9    -66.70  30.0  3
 88I  Var_98   H12  C7   CAA  C9     49.10  30.0  3
 88I  Var_99   H18  C10  C9   CAA    54.46  30.0  1
 88I  Var_100  H19  C10  C9   CAA   -61.13  30.0  1
 88I  Var_101  H10  CAB  C7   CAA   -61.20  30.0  1
 88I  Var_102  H11  CAB  C7   CAA  -176.37  30.0  1
 88I  Var_103  H7   CAC  C2   CAB   -58.42  30.0  1
 88I  Var_104  H6   CAC  C2   CAB  -173.66  30.0  1
 88I  Var_105  H15  CAA  C7   CAB    49.13  30.0  1
 88I  Var_106  H14  CAA  C7   CAB   -66.47  30.0  1
 88I  Var_107  H10  CAB  C2   CAC   -67.06  30.0  3
 88I  Var_108  H11  CAB  C2   CAC    48.69  30.0  3
 88I  Var_109  H7   CAC  C8   CAD   -64.74  30.0  3
 88I  Var_110  H6   CAC  C8   CAD    51.76  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
 88I  chir_01  C1   CAD  O2'  C20  positiv
 88I  chir_02  C1'  O4'  C24  C2'  positiv
 88I  chir_03  C17  O3   C18  C4   negativ
 88I  chir_04  C2'  C1'  O2'  C21  positiv
 88I  chir_05  C4'  O4'  C25  C5'  positiv
 88I  chir_06  C5   C16  C6   C4   negativ
 88I  chir_07  C5'  C28  O5'  C4'  negativ
 88I  chir_08  CAD  OP3  C8   C1   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
 88I  plan-1  C16  0.020
 88I  plan-1  C5   0.020
 88I  plan-1  O3   0.020
 88I  plan-1  O3'  0.020

