# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 12:46:42 2021
#   Inital geometry file: a 245 line input string
#   Ligand name: (2R)-2-(hexadecanoyloxy)propyl nonadecanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](C)OC(=O)CCCCCCCCCCCCCCC
#
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
 E2V  E2V  '(2R)-2-(hexadecanoyloxy)propyl nonadecanoate'  ligand  116  42  .  2022-03-18  2022-07-24
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_E2V
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
 E2V  C10  C  CH2   0  -0.429  150.5163  62.3488  112.2828
 E2V  C11  C  CH2   0  -0.422  149.1762  62.3185  111.5416
 E2V  C12  C  CH2   0  -0.431  148.0371  63.0481  112.2461
 E2V  C13  C  CH2   0  -0.423  146.7472  63.0659  111.4339
 E2V  C14  C  CH2   0  -0.419  145.6198  63.8752  112.0732
 E2V  C15  C  CH2   0  -0.422  145.9664  65.3515  112.2252
 E2V  C16  C  CH2   0  -0.405  144.8073  66.2370  112.6627
 E2V  C17  C  CH2   0  -0.437  145.2687  67.6812  112.8029
 E2V  C18  C  CH2   0  -0.624  144.1440  68.6483  113.1841
 E2V  C19  C  C     0   0.551  144.6743  69.9927  113.6179
 E2V  C22  C  CH1   0  -0.018  146.6213  70.3378  110.8316
 E2V  O23  O  O2    0  -0.468  147.4070  71.4896  111.1613
 E2V  C25  C  CH2   0  -0.582  149.3774  72.6456  111.6832
 E2V  C01  C  CH3   0  -0.671  155.6332  71.4231  110.2869
 E2V  C02  C  CH2   0  -0.419  154.5035  70.4042  110.2322
 E2V  C03  C  CH2   0  -0.411  154.0401  69.9527  111.6114
 E2V  C04  C  CH2   0  -0.422  152.9295  68.9107  111.5648
 E2V  C05  C  CH2   0  -0.419  152.4616  68.4735  112.9480
 E2V  C06  C  CH2   0  -0.422  151.4023  67.3733  112.9388
 E2V  C07  C  CH2   0  -0.413  151.9103  66.0242  112.4399
 E2V  C08  C  CH2   0  -0.416  150.8654  64.9162  112.5211
 E2V  C09  C  CH2   0  -0.416  151.3974  63.5731  112.0290
 E2V  C21  C  CH2   0  -0.192  145.2120  70.6211  111.3163
 E2V  C24  C  C     0   0.608  148.7241  71.3441  111.3086
 E2V  C26  C  CH2   0  -0.420  150.8917  72.6275  111.5519
 E2V  C27  C  CH2   0  -0.411  151.5090  73.9712  111.9183
 E2V  C28  C  CH2   0  -0.422  153.0223  73.9843  111.7534
 E2V  C29  C  CH2   0  -0.408  153.6630  75.3197  112.1079
 E2V  C30  C  CH2   0  -0.414  155.1732  75.3264  111.9062
 E2V  C31  C  CH2   0  -0.410  155.8273  76.6544  112.2650
 E2V  C32  C  CH2   0  -0.411  157.3333  76.6636  112.0327
 E2V  C33  C  CH2   0  -0.410  157.9921  77.9873  112.3994
 E2V  C34  C  CH2   0  -0.418  159.4956  78.0018  112.1512
 E2V  C35  C  CH2   0  -0.422  160.1453  79.3293  112.5256
 E2V  C36  C  CH2   0  -0.419  161.6380  79.4118  112.2164
 E2V  C37  C  CH2   0  -0.412  162.5028  78.4534  113.0279
 E2V  C38  C  CH2   0  -0.417  163.9931  78.6199  112.7546
 E2V  C39  C  CH3   0  -0.662  164.8566  77.6709  113.5741
 E2V  C41  C  CH3   0  -0.687  146.6252  70.0857  109.3353
 E2V  O20  O  O2    0  -0.438  145.1815  70.8427  112.7206
 E2V  O40  O  O     0  -0.436  149.2972  70.2937  111.1682
 E2V  O42  O  O     0  -0.437  144.6954  70.3419  114.7712
 E2V  H1   H  HCH2  0   0.222  151.0946  61.4682  111.9900
 E2V  H2   H  HCH2  0   0.207  150.3407  62.2417  113.3592
 E2V  H3   H  HCH2  0   0.206  149.3116  62.7386  110.5381
 E2V  H4   H  HCH2  0   0.215  148.8748  61.2777  111.3876
 E2V  H5   H  HCH2  0   0.227  148.3445  64.0704  112.4700
 E2V  H6   H  HCH2  0   0.208  147.8477  62.5752  113.2165
 E2V  H7   H  HCH2  0   0.217  146.4096  62.0376  111.2692
 E2V  H8   H  HCH2  0   0.205  146.9550  63.4776  110.4394
 E2V  H9   H  HCH2  0   0.209  145.3681  63.4523  113.0517
 E2V  H10  H  HCH2  0   0.216  144.7205  63.7779  111.4567
 E2V  H11  H  HCH2  0   0.209  146.3582  65.7232  111.2710
 E2V  H12  H  HCH2  0   0.215  146.7785  65.4681  112.9485
 E2V  H13  H  HCH2  0   0.221  144.4014  65.8827  113.6155
 E2V  H14  H  HCH2  0   0.219  143.9920  66.1776  111.9343
 E2V  H15  H  HCH2  0   0.220  145.7164  67.9805  111.8537
 E2V  H16  H  HCH2  0   0.242  146.0669  67.7320  113.5490
 E2V  H17  H  HCH2  0   0.279  143.5926  68.2466  114.0340
 E2V  H18  H  HCH2  0   0.277  143.4307  68.7410  112.3616
 E2V  H19  H  HCH1  0   0.245  147.0268  69.4678  111.3541
 E2V  H20  H  HCH2  0   0.266  148.9472  73.4456  111.0744
 E2V  H21  H  HCH2  0   0.277  149.0879  72.8750  112.7150
 E2V  H22  H  HCH3  0   0.224  155.9502  71.7272  109.2885
 E2V  H23  H  HCH3  0   0.223  155.3239  72.3230  110.8210
 E2V  H24  H  HCH3  0   0.216  156.5068  71.0206  110.8028
 E2V  H25  H  HCH2  0   0.208  153.6538  70.8293  109.6882
 E2V  H26  H  HCH2  0   0.209  154.8265  69.5315  109.6554
 E2V  H27  H  HCH2  0   0.204  154.8949  69.5478  112.1653
 E2V  H28  H  HCH2  0   0.209  153.6996  70.8254  112.1810
 E2V  H29  H  HCH2  0   0.215  152.0724  69.3139  111.0146
 E2V  H30  H  HCH2  0   0.209  153.2829  68.0449  110.9950
 E2V  H31  H  HCH2  0   0.201  153.3228  68.1358  113.5365
 E2V  H32  H  HCH2  0   0.214  152.0616  69.3477  113.4721
 E2V  H33  H  HCH2  0   0.212  151.0168  67.2481  113.9560
 E2V  H34  H  HCH2  0   0.209  150.5487  67.6960  112.3322
 E2V  H35  H  HCH2  0   0.211  152.2547  66.1126  111.4047
 E2V  H36  H  HCH2  0   0.204  152.7904  65.7328  113.0250
 E2V  H37  H  HCH2  0   0.203  150.5214  64.8169  113.5568
 E2V  H38  H  HCH2  0   0.209  149.9906  65.2177  111.9373
 E2V  H39  H  HCH2  0   0.206  151.6086  63.6431  110.9561
 E2V  H40  H  HCH2  0   0.211  152.3653  63.3911  112.5090
 E2V  H41  H  HCH2  0   0.273  144.8321  71.5313  110.8484
 E2V  H42  H  HCH2  0   0.254  144.5572  69.8055  111.0095
 E2V  H43  H  HCH2  0   0.232  151.3138  71.8448  112.1877
 E2V  H44  H  HCH2  0   0.222  151.1687  72.3673  110.5260
 E2V  H45  H  HCH2  0   0.211  151.0691  74.7586  111.2963
 E2V  H46  H  HCH2  0   0.212  151.2523  74.2235  112.9530
 E2V  H47  H  HCH2  0   0.212  153.4606  73.1962  112.3757
 E2V  H48  H  HCH2  0   0.208  153.2738  73.7229  110.7191
 E2V  H49  H  HCH2  0   0.207  153.2123  76.1127  111.5007
 E2V  H50  H  HCH2  0   0.207  153.4339  75.5697  113.1497
 E2V  H51  H  HCH2  0   0.206  155.6226  74.5267  112.5060
 E2V  H52  H  HCH2  0   0.206  155.3969  75.0799  110.8620
 E2V  H53  H  HCH2  0   0.206  155.3655  77.4572  111.6794
 E2V  H54  H  HCH2  0   0.206  155.6211  76.8900  113.3150
 E2V  H55  H  HCH2  0   0.206  157.7947  75.8555  112.6114
 E2V  H56  H  HCH2  0   0.206  157.5369  76.4348  110.9807
 E2V  H57  H  HCH2  0   0.205  157.5230  78.7971  111.8292
 E2V  H58  H  HCH2  0   0.206  157.7980  78.2105  113.4546
 E2V  H59  H  HCH2  0   0.212  159.9586  77.1841  112.7126
 E2V  H60  H  HCH2  0   0.205  159.6900  77.7891  111.0937
 E2V  H61  H  HCH2  0   0.215  159.6294  80.1353  111.9936
 E2V  H62  H  HCH2  0   0.206  159.9865  79.5238  113.5924
 E2V  H63  H  HCH2  0   0.214  161.9794  80.4353  112.4027
 E2V  H64  H  HCH2  0   0.205  161.7978  79.2301  111.1477
 E2V  H65  H  HCH2  0   0.212  162.2170  77.4180  112.8174
 E2V  H66  H  HCH2  0   0.204  162.3099  78.6105  114.0953
 E2V  H67  H  HCH2  0   0.209  164.2863  79.6536  112.9633
 E2V  H68  H  HCH2  0   0.210  164.1841  78.4602  111.6888
 E2V  H69  H  HCH3  0   0.225  165.9180  77.8142  113.3681
 E2V  H70  H  HCH3  0   0.215  164.7053  77.8240  114.6445
 E2V  H71  H  HCH3  0   0.216  164.6166  76.6289  113.3545
 E2V  H72  H  HCH3  0   0.245  145.9962  69.2267  109.0987
 E2V  H73  H  HCH3  0   0.241  146.2399  70.9465  108.7870
 E2V  H74  H  HCH3  0   0.257  147.6290  69.8670  108.9757

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
 E2V  O40  C24  double  1.205  0.020  1.205
 E2V  C24  O23  single  1.333  0.020  1.333
 E2V  C24  C25  single  1.504  0.020  1.504
 E2V  C41  C22  single  1.517  0.020  1.517
 E2V  C01  C02  single  1.522  0.020  1.522
 E2V  C02  C03  single  1.523  0.020  1.523
 E2V  C26  C25  single  1.520  0.020  1.520
 E2V  C26  C27  single  1.523  0.020  1.523
 E2V  O23  C22  single  1.433  0.020  1.433
 E2V  C28  C27  single  1.522  0.020  1.522
 E2V  C28  C29  single  1.523  0.020  1.523
 E2V  C22  C21  single  1.517  0.020  1.517
 E2V  C03  C04  single  1.524  0.020  1.524
 E2V  C29  C30  single  1.524  0.020  1.524
 E2V  C04  C05  single  1.524  0.020  1.524
 E2V  C30  C31  single  1.523  0.020  1.523
 E2V  C21  O20  single  1.422  0.020  1.422
 E2V  O20  C19  single  1.336  0.020  1.336
 E2V  C05  C06  single  1.527  0.020  1.527
 E2V  C06  C07  single  1.525  0.020  1.525
 E2V  C07  C08  single  1.525  0.020  1.525
 E2V  C31  C32  single  1.524  0.020  1.524
 E2V  C19  C18  single  1.509  0.020  1.509
 E2V  C19  O42  double  1.205  0.020  1.205
 E2V  C08  C09  single  1.526  0.020  1.526
 E2V  C18  C17  single  1.531  0.020  1.531
 E2V  C32  C33  single  1.523  0.020  1.523
 E2V  C09  C10  single  1.530  0.020  1.530
 E2V  C39  C38  single  1.522  0.020  1.522
 E2V  C17  C16  single  1.523  0.020  1.523
 E2V  C33  C34  single  1.524  0.020  1.524
 E2V  C15  C16  single  1.523  0.020  1.523
 E2V  C15  C14  single  1.524  0.020  1.524
 E2V  C38  C37  single  1.524  0.020  1.524
 E2V  C34  C35  single  1.525  0.020  1.525
 E2V  C10  C11  single  1.532  0.020  1.532
 E2V  C13  C14  single  1.528  0.020  1.528
 E2V  C13  C12  single  1.524  0.020  1.524
 E2V  C11  C12  single  1.525  0.020  1.525
 E2V  C37  C36  single  1.525  0.020  1.525
 E2V  C35  C36  single  1.527  0.020  1.527
 E2V  C10  H1   single  0.970  0.020  1.090
 E2V  C10  H2   single  0.970  0.020  1.090
 E2V  C11  H3   single  0.970  0.020  1.090
 E2V  C11  H4   single  0.970  0.020  1.090
 E2V  C12  H5   single  0.970  0.020  1.090
 E2V  C12  H6   single  0.970  0.020  1.090
 E2V  C13  H7   single  0.970  0.020  1.090
 E2V  C13  H8   single  0.970  0.020  1.090
 E2V  C14  H9   single  0.970  0.020  1.090
 E2V  C14  H10  single  0.970  0.020  1.090
 E2V  C15  H11  single  0.970  0.020  1.090
 E2V  C15  H12  single  0.970  0.020  1.090
 E2V  C16  H13  single  0.970  0.020  1.090
 E2V  C16  H14  single  0.970  0.020  1.090
 E2V  C17  H15  single  0.970  0.020  1.090
 E2V  C17  H16  single  0.970  0.020  1.090
 E2V  C18  H17  single  0.970  0.020  1.090
 E2V  C18  H18  single  0.970  0.020  1.090
 E2V  C22  H19  single  0.970  0.020  1.090
 E2V  C25  H20  single  0.970  0.020  1.090
 E2V  C25  H21  single  0.970  0.020  1.090
 E2V  C01  H22  single  0.970  0.020  1.090
 E2V  C01  H23  single  0.970  0.020  1.090
 E2V  C01  H24  single  0.970  0.020  1.090
 E2V  C02  H25  single  0.970  0.020  1.090
 E2V  C02  H26  single  0.970  0.020  1.090
 E2V  C03  H27  single  0.970  0.020  1.090
 E2V  C03  H28  single  0.970  0.020  1.090
 E2V  C04  H29  single  0.970  0.020  1.090
 E2V  C04  H30  single  0.970  0.020  1.090
 E2V  C05  H31  single  0.970  0.020  1.090
 E2V  C05  H32  single  0.970  0.020  1.090
 E2V  C06  H33  single  0.970  0.020  1.090
 E2V  C06  H34  single  0.970  0.020  1.090
 E2V  C07  H35  single  0.970  0.020  1.090
 E2V  C07  H36  single  0.970  0.020  1.090
 E2V  C08  H37  single  0.970  0.020  1.090
 E2V  C08  H38  single  0.970  0.020  1.090
 E2V  C09  H39  single  0.970  0.020  1.090
 E2V  C09  H40  single  0.970  0.020  1.090
 E2V  C21  H41  single  0.970  0.020  1.090
 E2V  C21  H42  single  0.970  0.020  1.090
 E2V  C26  H43  single  0.970  0.020  1.090
 E2V  C26  H44  single  0.970  0.020  1.090
 E2V  C27  H45  single  0.970  0.020  1.090
 E2V  C27  H46  single  0.970  0.020  1.090
 E2V  C28  H47  single  0.970  0.020  1.090
 E2V  C28  H48  single  0.970  0.020  1.090
 E2V  C29  H49  single  0.970  0.020  1.090
 E2V  C29  H50  single  0.970  0.020  1.090
 E2V  C30  H51  single  0.970  0.020  1.090
 E2V  C30  H52  single  0.970  0.020  1.090
 E2V  C31  H53  single  0.970  0.020  1.090
 E2V  C31  H54  single  0.970  0.020  1.090
 E2V  C32  H55  single  0.970  0.020  1.090
 E2V  C32  H56  single  0.970  0.020  1.090
 E2V  C33  H57  single  0.970  0.020  1.090
 E2V  C33  H58  single  0.970  0.020  1.090
 E2V  C34  H59  single  0.970  0.020  1.090
 E2V  C34  H60  single  0.970  0.020  1.090
 E2V  C35  H61  single  0.970  0.020  1.090
 E2V  C35  H62  single  0.970  0.020  1.090
 E2V  C36  H63  single  0.970  0.020  1.090
 E2V  C36  H64  single  0.970  0.020  1.090
 E2V  C37  H65  single  0.970  0.020  1.090
 E2V  C37  H66  single  0.970  0.020  1.090
 E2V  C38  H67  single  0.970  0.020  1.090
 E2V  C38  H68  single  0.970  0.020  1.090
 E2V  C39  H69  single  0.970  0.020  1.090
 E2V  C39  H70  single  0.970  0.020  1.090
 E2V  C39  H71  single  0.970  0.020  1.090
 E2V  C41  H72  single  0.970  0.020  1.090
 E2V  C41  H73  single  0.970  0.020  1.090
 E2V  C41  H74  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
 E2V  H2   C10  H1   105.61  3.000
 E2V  H2   C10  C09  109.48  3.000
 E2V  H1   C10  C09  107.18  3.000
 E2V  H2   C10  C11  109.46  3.000
 E2V  H1   C10  C11  108.50  3.000
 E2V  C09  C10  C11  116.07  3.000
 E2V  H4   C11  H3   105.64  3.000
 E2V  H4   C11  C12  108.31  3.000
 E2V  H3   C11  C12  109.38  3.000
 E2V  H4   C11  C10  109.14  3.000
 E2V  H3   C11  C10  109.11  3.000
 E2V  C12  C11  C10  114.86  3.000
 E2V  H6   C12  H5   105.74  3.000
 E2V  H6   C12  C13  109.30  3.000
 E2V  H5   C12  C13  109.69  3.000
 E2V  H6   C12  C11  109.37  3.000
 E2V  H5   C12  C11  109.43  3.000
 E2V  C13  C12  C11  113.05  3.000
 E2V  H8   C13  H7   105.95  3.000
 E2V  H8   C13  C14  108.70  3.000
 E2V  H7   C13  C14  109.44  3.000
 E2V  H8   C13  C12  109.11  3.000
 E2V  H7   C13  C12  109.28  3.000
 E2V  C14  C13  C12  114.05  3.000
 E2V  H10  C14  H9   106.26  3.000
 E2V  H10  C14  C15  109.21  3.000
 E2V  H9   C14  C15  109.70  3.000
 E2V  H10  C14  C13  108.87  3.000
 E2V  H9   C14  C13  109.81  3.000
 E2V  C15  C14  C13  112.77  3.000
 E2V  H12  C15  H11  105.90  3.000
 E2V  H12  C15  C16  108.25  3.000
 E2V  H11  C15  C16  108.96  3.000
 E2V  H12  C15  C14  109.76  3.000
 E2V  H11  C15  C14  108.83  3.000
 E2V  C16  C15  C14  114.76  3.000
 E2V  H14  C16  H13  106.58  3.000
 E2V  H14  C16  C17  109.78  3.000
 E2V  H13  C16  C17  109.83  3.000
 E2V  H14  C16  C15  110.13  3.000
 E2V  H13  C16  C15  110.13  3.000
 E2V  C17  C16  C15  110.33  3.000
 E2V  H16  C17  H15  106.33  3.000
 E2V  H16  C17  C18  109.68  3.000
 E2V  H15  C17  C18  110.16  3.000
 E2V  H16  C17  C16  109.14  3.000
 E2V  H15  C17  C16  107.72  3.000
 E2V  C18  C17  C16  113.54  3.000
 E2V  H18  C18  H17  106.74  3.000
 E2V  H18  C18  C19  111.73  3.000
 E2V  H17  C18  C19  106.38  3.000
 E2V  H18  C18  C17  110.22  3.000
 E2V  H17  C18  C17  109.44  3.000
 E2V  C19  C18  C17  112.09  3.000
 E2V  O42  C19  O20  116.85  3.000
 E2V  O42  C19  C18  122.65  3.000
 E2V  O20  C19  C18  120.48  3.000
 E2V  H19  C22  C41  109.77  3.000
 E2V  H19  C22  C21  109.91  3.000
 E2V  C41  C22  C21  110.39  3.000
 E2V  H19  C22  O23  109.05  3.000
 E2V  C21  C22  O23  106.61  3.000
 E2V  C41  C22  O23  111.05  3.000
 E2V  C24  O23  C22  118.65  3.000
 E2V  H21  C25  H20  105.50  3.000
 E2V  H21  C25  C26  110.30  3.000
 E2V  H20  C25  C26  110.65  3.000
 E2V  H21  C25  C24  107.51  3.000
 E2V  H20  C25  C24  108.88  3.000
 E2V  C26  C25  C24  113.64  3.000
 E2V  H24  C01  H23  107.43  3.000
 E2V  H24  C01  H22  107.63  3.000
 E2V  H23  C01  H22  107.49  3.000
 E2V  H24  C01  C02  111.35  3.000
 E2V  H23  C01  C02  111.05  3.000
 E2V  H22  C01  C02  111.67  3.000
 E2V  H26  C02  H25  106.06  3.000
 E2V  H26  C02  C03  109.30  3.000
 E2V  H25  C02  C03  109.20  3.000
 E2V  H26  C02  C01  109.48  3.000
 E2V  H25  C02  C01  109.51  3.000
 E2V  C03  C02  C01  113.05  3.000
 E2V  H28  C03  H27  105.89  3.000
 E2V  H28  C03  C04  109.51  3.000
 E2V  H27  C03  C04  109.35  3.000
 E2V  H28  C03  C02  109.20  3.000
 E2V  H27  C03  C02  109.26  3.000
 E2V  C04  C03  C02  113.37  3.000
 E2V  H30  C04  H29  106.39  3.000
 E2V  H30  C04  C05  110.15  3.000
 E2V  H29  C04  C05  108.73  3.000
 E2V  H30  C04  C03  108.75  3.000
 E2V  H29  C04  C03  109.51  3.000
 E2V  C05  C04  C03  113.09  3.000
 E2V  H32  C05  H31  106.02  3.000
 E2V  H32  C05  C06  108.94  3.000
 E2V  H31  C05  C06  109.03  3.000
 E2V  H32  C05  C04  108.51  3.000
 E2V  H31  C05  C04  109.53  3.000
 E2V  C06  C05  C04  114.46  3.000
 E2V  H34  C06  H33  105.89  3.000
 E2V  H34  C06  C07  109.80  3.000
 E2V  H33  C06  C07  108.66  3.000
 E2V  H34  C06  C05  109.36  3.000
 E2V  H33  C06  C05  108.72  3.000
 E2V  C07  C06  C05  114.08  3.000
 E2V  H36  C07  H35  105.88  3.000
 E2V  H36  C07  C08  109.18  3.000
 E2V  H35  C07  C08  108.94  3.000
 E2V  H36  C07  C06  109.14  3.000
 E2V  H35  C07  C06  110.04  3.000
 E2V  C08  C07  C06  113.39  3.000
 E2V  H38  C08  H37  106.16  3.000
 E2V  H38  C08  C09  110.43  3.000
 E2V  H37  C08  C09  109.54  3.000
 E2V  H38  C08  C07  108.62  3.000
 E2V  H37  C08  C07  109.34  3.000
 E2V  C09  C08  C07  112.54  3.000
 E2V  H40  C09  H39  105.62  3.000
 E2V  H40  C09  C08  108.23  3.000
 E2V  H39  C09  C08  109.07  3.000
 E2V  H40  C09  C10  107.66  3.000
 E2V  H39  C09  C10  108.95  3.000
 E2V  C08  C09  C10  116.75  3.000
 E2V  H42  C21  H41  107.10  3.000
 E2V  H42  C21  O20  112.44  3.000
 E2V  H41  C21  O20  106.61  3.000
 E2V  H42  C21  C22  109.18  3.000
 E2V  H41  C21  C22  110.00  3.000
 E2V  O20  C21  C22  111.38  3.000
 E2V  O40  C24  C25  125.24  3.000
 E2V  C25  C24  O23  111.24  3.000
 E2V  O40  C24  O23  123.52  3.000
 E2V  H44  C26  H43  106.10  3.000
 E2V  H44  C26  C27  109.43  3.000
 E2V  H43  C26  C27  109.58  3.000
 E2V  H44  C26  C25  109.64  3.000
 E2V  H43  C26  C25  110.06  3.000
 E2V  C27  C26  C25  111.86  3.000
 E2V  H46  C27  H45  106.05  3.000
 E2V  H46  C27  C28  109.46  3.000
 E2V  H45  C27  C28  109.36  3.000
 E2V  H46  C27  C26  109.60  3.000
 E2V  H45  C27  C26  109.55  3.000
 E2V  C28  C27  C26  112.61  3.000
 E2V  H48  C28  H47  105.82  3.000
 E2V  H48  C28  C29  109.40  3.000
 E2V  H47  C28  C29  109.28  3.000
 E2V  H48  C28  C27  109.17  3.000
 E2V  H47  C28  C27  109.26  3.000
 E2V  C29  C28  C27  113.61  3.000
 E2V  H50  C29  H49  106.01  3.000
 E2V  H50  C29  C30  109.40  3.000
 E2V  H49  C29  C30  109.34  3.000
 E2V  H50  C29  C28  109.48  3.000
 E2V  H49  C29  C28  109.42  3.000
 E2V  C30  C29  C28  112.96  3.000
 E2V  H52  C30  H51  105.88  3.000
 E2V  H52  C30  C31  109.44  3.000
 E2V  H51  C30  C31  109.34  3.000
 E2V  H52  C30  C29  109.12  3.000
 E2V  H51  C30  C29  109.32  3.000
 E2V  C31  C30  C29  113.47  3.000
 E2V  H54  C31  H53  105.97  3.000
 E2V  H54  C31  C32  109.32  3.000
 E2V  H53  C31  C32  109.31  3.000
 E2V  H54  C31  C30  109.41  3.000
 E2V  H53  C31  C30  109.39  3.000
 E2V  C32  C31  C30  113.19  3.000
 E2V  H56  C32  H55  105.95  3.000
 E2V  H56  C32  C33  109.40  3.000
 E2V  H55  C32  C33  109.36  3.000
 E2V  H56  C32  C31  109.19  3.000
 E2V  H55  C32  C31  109.34  3.000
 E2V  C33  C32  C31  113.33  3.000
 E2V  H58  C33  H57  105.94  3.000
 E2V  H58  C33  C34  109.25  3.000
 E2V  H57  C33  C34  109.30  3.000
 E2V  H58  C33  C32  109.40  3.000
 E2V  H57  C33  C32  109.37  3.000
 E2V  C34  C33  C32  113.32  3.000
 E2V  H60  C34  H59  105.96  3.000
 E2V  H60  C34  C35  109.29  3.000
 E2V  H59  C34  C35  110.14  3.000
 E2V  H60  C34  C33  109.28  3.000
 E2V  H59  C34  C33  109.06  3.000
 E2V  C35  C34  C33  112.88  3.000
 E2V  H62  C35  H61  105.90  3.000
 E2V  H62  C35  C36  109.23  3.000
 E2V  H61  C35  C36  108.82  3.000
 E2V  H62  C35  C34  109.38  3.000
 E2V  H61  C35  C34  108.72  3.000
 E2V  C36  C35  C34  114.46  3.000
 E2V  H64  C36  H63  105.99  3.000
 E2V  H64  C36  C37  109.40  3.000
 E2V  H63  C36  C37  108.67  3.000
 E2V  H64  C36  C35  109.34  3.000
 E2V  H63  C36  C35  108.72  3.000
 E2V  C37  C36  C35  114.38  3.000
 E2V  H66  C37  H65  106.07  3.000
 E2V  H66  C37  C38  109.33  3.000
 E2V  H65  C37  C38  108.91  3.000
 E2V  H66  C37  C36  109.18  3.000
 E2V  H65  C37  C36  110.13  3.000
 E2V  C38  C37  C36  112.99  3.000
 E2V  H68  C38  H67  106.06  3.000
 E2V  H68  C38  C39  109.52  3.000
 E2V  H67  C38  C39  109.52  3.000
 E2V  H68  C38  C37  109.23  3.000
 E2V  H67  C38  C37  109.32  3.000
 E2V  C39  C38  C37  112.96  3.000
 E2V  H71  C39  H70  107.50  3.000
 E2V  H71  C39  H69  107.54  3.000
 E2V  H70  C39  H69  107.56  3.000
 E2V  H71  C39  C38  111.22  3.000
 E2V  H70  C39  C38  111.21  3.000
 E2V  H69  C39  C38  111.62  3.000
 E2V  H74  C41  H73  108.56  3.000
 E2V  H74  C41  H72  107.57  3.000
 E2V  H73  C41  H72  107.99  3.000
 E2V  H74  C41  C22  111.19  3.000
 E2V  H73  C41  C22  111.32  3.000
 E2V  H72  C41  C22  110.08  3.000
 E2V  C21  O20  C19  124.91  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
 E2V  Var_01  C07  C08  C09  C10   170.08  30.0  1
 E2V  Var_02  C13  C12  C11  C10   176.45  30.0  3
 E2V  Var_03  C08  C09  C10  C11    65.76  30.0  2
 E2V  Var_04  C14  C13  C12  C11  -175.90  30.0  2
 E2V  Var_05  C15  C14  C13  C12    62.25  30.0  3
 E2V  Var_06  C09  C10  C11  C12   -85.72  30.0  1
 E2V  Var_07  C16  C15  C14  C13   171.31  30.0  2
 E2V  Var_08  C17  C16  C15  C14   179.14  30.0  3
 E2V  Var_09  C18  C17  C16  C15   177.57  30.0  2
 E2V  Var_10  C19  C18  C17  C16   167.05  30.0  2
 E2V  Var_11  O20  C19  C18  C17    72.89  30.0  1
 E2V  Var_12  C22  C21  O20  C19  -108.31  30.0  1
 E2V  Var_13  O40  C24  O23  C22     0.65  30.0  1
 E2V  Var_14  C26  C25  C24  O23  -166.60  30.0  3
 E2V  Var_15  C28  C27  C26  C25  -178.32  30.0  3
 E2V  Var_16  C04  C03  C02  C01  -178.78  30.0  3
 E2V  Var_17  C05  C04  C03  C02  -179.44  30.0  3
 E2V  Var_18  C06  C05  C04  C03  -176.80  30.0  3
 E2V  Var_19  C07  C06  C05  C04    67.78  30.0  3
 E2V  Var_20  C08  C07  C06  C05   176.31  30.0  3
 E2V  Var_21  C09  C08  C07  C06  -179.50  30.0  3
 E2V  Var_22  C27  C26  C25  C24   179.04  30.0  1
 E2V  Var_23  C29  C28  C27  C26   179.75  30.0  1
 E2V  Var_24  C30  C29  C28  C27  -178.64  30.0  3
 E2V  Var_25  C31  C30  C29  C28  -179.67  30.0  3
 E2V  Var_26  C32  C31  C30  C29  -178.77  30.0  3
 E2V  Var_27  C33  C32  C31  C30  -179.61  30.0  3
 E2V  Var_28  C34  C33  C32  C31  -179.30  30.0  3
 E2V  Var_29  C35  C34  C33  C32  -179.82  30.0  3
 E2V  Var_30  C36  C35  C34  C33  -176.65  30.0  3
 E2V  Var_31  C37  C36  C35  C34   -65.35  30.0  3
 E2V  Var_32  C38  C37  C36  C35  -176.58  30.0  2
 E2V  Var_33  C39  C38  C37  C36   179.50  30.0  1
 E2V  Var_34  H22  C01  C02  C03   179.75  30.0  3
 E2V  Var_35  H69  C39  C38  C37  -179.52  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
 E2V  chir_01  C22  C41  O23  C21  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
 E2V  plan-1  O23  0.020
 E2V  plan-1  C25  0.020
 E2V  plan-1  C24  0.020
 E2V  plan-1  O40  0.020
 E2V  plan-2  C18  0.020
 E2V  plan-2  C19  0.020
 E2V  plan-2  O20  0.020
 E2V  plan-2  O42  0.020

