# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 23:30:51 2020
#   Inital geometry file: a 270 line input string
#   Ligand name: (2R)-3-{[(R)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-[(9E,12E)-hexadeca-9,12-dienoyloxy]propyl (8E,12E,16E)-octadeca-8,12,16-trienoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC/C=C/C/C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCC\C=C\CC\C=C\CC\C=C\C)CO[P@@](O)(=O)OCCN
#
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
 EPH  EPH  '(2R)-3-{[(R)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-[(9E,12E)-hexadeca-9,12-dienoyloxy]propyl (8E,12E,16E)-octadeca-8,12,16-trienoate'  ligand  116  49  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_EPH
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
 EPH  C1    C  CH2    0  -0.195    4.8327  -1.0408  -2.2723
 EPH  C2    C  CH1    0  -0.035    4.0323  -1.8382  -3.2759
 EPH  C4    C  C      0   0.609    4.5154  -0.2375  -0.0711
 EPH  O2    O  O2     0  -0.463    4.0065  -0.8776  -1.1182
 EPH  O4    O  O      0  -0.447    5.6286   0.2264  -0.0553
 EPH  C18   C  CH2    0  -0.585    3.5292  -0.1769   1.0628
 EPH  C19   C  CH2    0  -0.418    4.0934   0.4154   2.3439
 EPH  C20   C  CH2    0  -0.416    3.0578   0.4157   3.4616
 EPH  C21   C  CH2    0  -0.414    3.5864   0.9895   4.7696
 EPH  C22   C  CH2    0  -0.415    2.5488   0.9656   5.8846
 EPH  C23   C  CH2    0  -0.480    3.0674   1.5420   7.2023
 EPH  C24   C  C1     0  -0.210    2.0189   1.5458   8.2697
 EPH  C25   C  C1     0  -0.214    2.0982   0.8983   9.4286
 EPH  C26   C  CH2    0  -0.480    1.0317   0.8809  10.4777
 EPH  C27   C  CH2    0  -0.482    0.5262  -0.5392  10.7662
 EPH  C28   C  C1     0  -0.212   -0.4899  -0.5663  11.8636
 EPH  C29   C  C1     0  -0.212   -1.7508  -0.9657  11.7268
 EPH  C30   C  CH2    0  -0.481   -2.7778  -0.9667  12.8140
 EPH  C31   C  CH2    0  -0.480   -3.9628  -0.0468  12.4894
 EPH  C32   C  C1     0  -0.198   -5.0418  -0.1209  13.5228
 EPH  C33   C  C1     0  -0.232   -5.4713   0.9030  14.2549
 EPH  C34   C  CH3    0  -0.707   -6.5472   0.8294  15.2894
 EPH  C37   C  CH2    0  -0.196    4.8688  -2.3202  -4.4476
 EPH  O5    O  O2     0  -0.616    5.4607  -1.2602  -5.1640
 EPH  C3    C  C      0   0.614    1.8107  -1.5219  -4.0924
 EPH  O1    O  O2     0  -0.470    2.9702  -0.9843  -3.7214
 EPH  O3    O  O      0  -0.451    1.5827  -2.7050  -4.0608
 EPH  C5    C  CH2    0  -0.587    0.8460  -0.4659  -4.5577
 EPH  C6    C  CH2    0  -0.418   -0.5182  -1.0107  -4.9486
 EPH  C7    C  CH2    0  -0.416   -1.4444   0.0874  -5.4554
 EPH  C8    C  CH2    0  -0.413   -2.8190  -0.4334  -5.8550
 EPH  C9    C  CH2    0  -0.414   -3.7389   0.6558  -6.3922
 EPH  C10   C  CH2    0  -0.415   -5.1145   0.1363  -6.7898
 EPH  C11   C  CH2    0  -0.482   -6.0255   1.2302  -7.3487
 EPH  C12   C  C1     0  -0.205   -7.3567   0.7000  -7.7768
 EPH  C13   C  C1     0  -0.210   -8.5313   1.0764  -7.2797
 EPH  C14   C  CH2    0  -0.556   -9.8599   0.5130  -7.6934
 EPH  C15   C  C1     0  -0.208  -10.5351  -0.1915  -6.5525
 EPH  C16   C  C1     0  -0.206  -11.6888   0.1780  -6.0042
 EPH  C17   C  CH2    0  -0.475  -12.3538  -0.5009  -4.8494
 EPH  C35   C  CH2    0  -0.421  -12.5010   0.4165  -3.6343
 EPH  C36   C  CH3    0  -0.663  -13.2306  -0.2601  -2.4824
 EPH  P1    P  P      0   1.358    7.0623  -0.9060  -5.0548
 EPH  O6    O  OP    -1  -0.793    7.7147  -1.7806  -4.0278
 EPH  O7    O  O      0  -0.788    7.6127  -0.8175  -6.4443
 EPH  O8    O  O2     0  -0.620    6.8623   0.6110  -4.4610
 EPH  C38   C  CH2    0  -0.156    7.9815   1.4860  -4.4631
 EPH  C39   C  CH2    0  -0.310    7.8944   2.4052  -3.2657
 EPH  N1    N  NH2    0  -0.808    8.0790   1.6708  -2.0253
 EPH  H11   H  HCH2   0   0.247    5.7447  -1.5847  -2.0192
 EPH  H12A  H  HCH2   0   0.250    5.1200  -0.0681  -2.6747
 EPH  H2    H  HCH1   0   0.260    3.6250  -2.7269  -2.7850
 EPH  H181  H  HCH2   0   0.277    2.6628   0.4016   0.7242
 EPH  H182  H  HCH2   0   0.271    3.1520  -1.1885   1.2407
 EPH  H191  H  HCH2   0   0.225    4.9704  -0.1547   2.6624
 EPH  H192  H  HCH2   0   0.225    4.4362   1.4373   2.1623
 EPH  H201  H  HCH2   0   0.213    2.1778   0.9860   3.1444
 EPH  H202  H  HCH2   0   0.213    2.7099  -0.6089   3.6317
 EPH  H211  H  HCH2   0   0.211    4.4720   0.4261   5.0836
 EPH  H212  H  HCH2   0   0.211    3.9222   2.0194   4.6072
 EPH  H221  H  HCH2   0   0.214    1.6622   1.5254   5.5678
 EPH  H222  H  HCH2   0   0.215    2.2158  -0.0636   6.0519
 EPH  H231  H  HCH2   0   0.226    3.9410   0.9740   7.5359
 EPH  H232  H  HCH2   0   0.225    3.4112   2.5677   7.0265
 EPH  H24   H  H      0   0.226    1.1202   2.1207   8.0503
 EPH  H25   H  H      0   0.227    2.9930   0.3175   9.6476
 EPH  H261  H  HCH2   0   0.230    1.4239   1.3075  11.4076
 EPH  H262  H  HCH2   0   0.233    0.1933   1.5132  10.1729
 EPH  H271  H  HCH2   0   0.234    0.1066  -0.9700   9.8531
 EPH  H272  H  HCH2   0   0.231    1.3817  -1.1653  11.0442
 EPH  H28   H  H      0   0.229   -0.1529  -0.2154  12.8376
 EPH  H29   H  H      0   0.229   -2.0894  -1.3088  10.7505
 EPH  H301  H  HCH2   0   0.231   -3.1562  -1.9846  12.9597
 EPH  H302  H  HCH2   0   0.233   -2.3269  -0.6622  13.7622
 EPH  H311  H  HCH2   0   0.233   -3.6075   0.9820  12.3853
 EPH  H312  H  HCH2   0   0.230   -4.3710  -0.3363  11.5144
 EPH  H32   H  H      0   0.226   -5.4883  -1.1021  13.6770
 EPH  H33   H  H      0   0.228   -5.0203   1.8808  14.1005
 EPH  H341  H  HCH3   0   0.234   -6.1772   1.1444  16.2677
 EPH  H342  H  HCH3   0   0.234   -7.3769   1.4959  15.0431
 EPH  H343  H  HCH3   0   0.233   -6.9462  -0.1804  15.3886
 EPH  H371  H  HCH2   0   0.234    5.6129  -3.0202  -4.0601
 EPH  H372  H  HCH2   0   0.245    4.2279  -2.8778  -5.1349
 EPH  H51   H  HCH2   0   0.273    1.3057   0.0553  -5.4040
 EPH  H52   H  HCH2   0   0.273    0.7495   0.2886  -3.7710
 EPH  H61   H  HCH2   0   0.224   -0.9777  -1.5081  -4.0899
 EPH  H62   H  HCH2   0   0.225   -0.4042  -1.7741  -5.7229
 EPH  H71   H  HCH2   0   0.212   -0.9819   0.5846  -6.3152
 EPH  H72   H  HCH2   0   0.213   -1.5578   0.8583  -4.6855
 EPH  H81   H  HCH2   0   0.209   -3.2901  -0.9147  -4.9910
 EPH  H82   H  HCH2   0   0.210   -2.7036  -1.2164  -6.6124
 EPH  H91   H  HCH2   0   0.209   -3.2680   1.1326  -7.2589
 EPH  H92   H  HCH2   0   0.210   -3.8518   1.4424  -5.6382
 EPH  H101  H  HCH2   0   0.215   -5.5976  -0.3263  -5.9234
 EPH  H102  H  HCH2   0   0.213   -5.0020  -0.6574  -7.5360
 EPH  H111  H  HCH2   0   0.226   -5.5267   1.6950  -8.2069
 EPH  H112  H  HCH2   0   0.227   -6.1576   2.0183  -6.6015
 EPH  H12   H  H      0   0.228   -7.3366  -0.0664  -8.5499
 EPH  H13   H  H      0   0.232   -8.5603   1.8338  -6.4991
 EPH  H141  H  HCH2   0   0.243   -9.7146  -0.1835  -8.5250
 EPH  H142  H  HCH2   0   0.243  -10.5080   1.3152  -8.0604
 EPH  H15   H  H      0   0.232  -10.0097  -1.0577  -6.1550
 EPH  H16   H  H      0   0.227  -12.2035   1.0509  -6.4032
 EPH  H171  H  HCH2   0   0.226  -11.7943  -1.3973  -4.5658
 EPH  H172  H  HCH2   0   0.225  -13.3510  -0.8399  -5.1528
 EPH  H351  H  HCH2   0   0.217  -13.0365   1.3241  -3.9284
 EPH  H352  H  HCH2   0   0.219  -11.5090   0.7396  -3.3073
 EPH  H361  H  HCH3   0   0.228  -13.3152   0.4002  -1.6188
 EPH  H362  H  HCH3   0   0.218  -14.2401  -0.5547  -2.7748
 EPH  H363  H  HCH3   0   0.218  -12.7054  -1.1612  -2.1608
 EPH  H381  H  HCH2   0   0.201    8.9280   0.9356  -4.4174
 EPH  H382  H  HCH2   0   0.212    7.9897   2.0781  -5.3834
 EPH  H391  H  HCH2   0   0.220    8.6978   3.1401  -3.3596
 EPH  H392  H  HCH2   0   0.197    6.9519   2.9700  -3.3185
 EPH  HN11  H  HNH2   0   0.345    8.0150   2.3080  -1.2422
 EPH  HN12  H  HNH2   0   0.343    7.3219   1.0107  -1.9019

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
 EPH  C1   C2    single  1.511  0.020  1.511
 EPH  C1   O2    single  1.429  0.020  1.429
 EPH  C1   H11   single  0.970  0.020  1.090
 EPH  C1   H12A  single  0.970  0.020  1.090
 EPH  C2   C37   single  1.518  0.020  1.518
 EPH  C2   O1    single  1.434  0.020  1.434
 EPH  C2   H2    single  0.970  0.020  1.090
 EPH  C4   O2    single  1.329  0.020  1.329
 EPH  C4   O4    double  1.206  0.020  1.206
 EPH  C4   C18   single  1.504  0.020  1.504
 EPH  C18  C19   single  1.520  0.020  1.520
 EPH  C18  H181  single  0.970  0.020  1.090
 EPH  C18  H182  single  0.970  0.020  1.090
 EPH  C19  C20   single  1.524  0.020  1.524
 EPH  C19  H191  single  0.970  0.020  1.090
 EPH  C19  H192  single  0.970  0.020  1.090
 EPH  C20  C21   single  1.523  0.020  1.523
 EPH  C20  H201  single  0.970  0.020  1.090
 EPH  C20  H202  single  0.970  0.020  1.090
 EPH  C21  C22   single  1.523  0.020  1.523
 EPH  C21  H211  single  0.970  0.020  1.090
 EPH  C21  H212  single  0.970  0.020  1.090
 EPH  C22  C23   single  1.529  0.020  1.529
 EPH  C22  H221  single  0.970  0.020  1.090
 EPH  C22  H222  single  0.970  0.020  1.090
 EPH  C23  C24   single  1.496  0.020  1.496
 EPH  C23  H231  single  0.970  0.020  1.090
 EPH  C23  H232  single  0.970  0.020  1.090
 EPH  C24  C25   double  1.330  0.020  1.330
 EPH  C24  H24   single  0.930  0.020  1.080
 EPH  C25  C26   single  1.496  0.020  1.496
 EPH  C25  H25   single  0.930  0.020  1.080
 EPH  C26  C27   single  1.535  0.020  1.535
 EPH  C26  H261  single  0.970  0.020  1.090
 EPH  C26  H262  single  0.970  0.020  1.090
 EPH  C27  C28   single  1.496  0.020  1.496
 EPH  C27  H271  single  0.970  0.020  1.090
 EPH  C27  H272  single  0.970  0.020  1.090
 EPH  C28  C29   double  1.330  0.020  1.330
 EPH  C28  H28   single  0.930  0.020  1.080
 EPH  C29  C30   single  1.496  0.020  1.496
 EPH  C29  H29   single  0.930  0.020  1.080
 EPH  C30  C31   single  1.535  0.020  1.535
 EPH  C30  H301  single  0.970  0.020  1.090
 EPH  C30  H302  single  0.970  0.020  1.090
 EPH  C31  C32   single  1.496  0.020  1.496
 EPH  C31  H311  single  0.970  0.020  1.090
 EPH  C31  H312  single  0.970  0.020  1.090
 EPH  C32  C33   double  1.330  0.020  1.330
 EPH  C32  H32   single  0.930  0.020  1.080
 EPH  C33  C34   single  1.494  0.020  1.494
 EPH  C33  H33   single  0.930  0.020  1.080
 EPH  C34  H341  single  0.970  0.020  1.090
 EPH  C34  H342  single  0.970  0.020  1.090
 EPH  C34  H343  single  0.970  0.020  1.090
 EPH  C37  O5    single  1.410  0.020  1.410
 EPH  C37  H371  single  0.970  0.020  1.090
 EPH  C37  H372  single  0.970  0.020  1.090
 EPH  O5   P1    single  1.644  0.020  1.644
 EPH  C3   O1    single  1.331  0.020  1.331
 EPH  C3   O3    double  1.205  0.020  1.205
 EPH  C3   C5    single  1.504  0.020  1.504
 EPH  C5   C6    single  1.520  0.020  1.520
 EPH  C5   H51   single  0.970  0.020  1.090
 EPH  C5   H52   single  0.970  0.020  1.090
 EPH  C6   C7    single  1.523  0.020  1.523
 EPH  C6   H61   single  0.970  0.020  1.090
 EPH  C6   H62   single  0.970  0.020  1.090
 EPH  C7   C8    single  1.523  0.020  1.523
 EPH  C7   H71   single  0.970  0.020  1.090
 EPH  C7   H72   single  0.970  0.020  1.090
 EPH  C8   C9    single  1.523  0.020  1.523
 EPH  C8   H81   single  0.970  0.020  1.090
 EPH  C8   H82   single  0.970  0.020  1.090
 EPH  C9   C10   single  1.523  0.020  1.523
 EPH  C9   H91   single  0.970  0.020  1.090
 EPH  C9   H92   single  0.970  0.020  1.090
 EPH  C10  C11   single  1.529  0.020  1.529
 EPH  C10  H101  single  0.970  0.020  1.090
 EPH  C10  H102  single  0.970  0.020  1.090
 EPH  C11  C12   single  1.495  0.020  1.495
 EPH  C11  H111  single  0.970  0.020  1.090
 EPH  C11  H112  single  0.970  0.020  1.090
 EPH  C12  C13   double  1.330  0.020  1.330
 EPH  C12  H12   single  0.930  0.020  1.080
 EPH  C13  C14   single  1.501  0.020  1.501
 EPH  C13  H13   single  0.930  0.020  1.080
 EPH  C14  C15   single  1.501  0.020  1.501
 EPH  C14  H141  single  0.970  0.020  1.090
 EPH  C14  H142  single  0.970  0.020  1.090
 EPH  C15  C16   double  1.330  0.020  1.330
 EPH  C15  H15   single  0.930  0.020  1.080
 EPH  C16  C17   single  1.496  0.020  1.496
 EPH  C16  H16   single  0.930  0.020  1.080
 EPH  C17  C35   single  1.530  0.020  1.530
 EPH  C17  H171  single  0.970  0.020  1.090
 EPH  C17  H172  single  0.970  0.020  1.090
 EPH  C35  C36   single  1.522  0.020  1.522
 EPH  C35  H351  single  0.970  0.020  1.090
 EPH  C35  H352  single  0.970  0.020  1.090
 EPH  C36  H361  single  0.970  0.020  1.090
 EPH  C36  H362  single  0.970  0.020  1.090
 EPH  C36  H363  single  0.970  0.020  1.090
 EPH  P1   O6    deloc   1.498  0.020  1.498
 EPH  P1   O7    deloc   1.497  0.020  1.497
 EPH  P1   O8    single  1.641  0.020  1.641
 EPH  O8   C38   single  1.421  0.020  1.421
 EPH  C38  C39   single  1.512  0.020  1.512
 EPH  C38  H381  single  0.970  0.020  1.090
 EPH  C38  H382  single  0.970  0.020  1.090
 EPH  C39  N1    single  1.453  0.020  1.453
 EPH  C39  H391  single  0.970  0.020  1.090
 EPH  C39  H392  single  0.970  0.020  1.090
 EPH  N1   HN11  single  0.890  0.020  1.040
 EPH  N1   HN12  single  0.890  0.020  1.040

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
 EPH  H12A  C1   H11   108.04  3.000
 EPH  H12A  C1   O2    110.39  3.000
 EPH  H11   C1   O2    110.66  3.000
 EPH  H12A  C1   C2    111.40  3.000
 EPH  H11   C1   C2    109.48  3.000
 EPH  O2    C1   C2    106.88  3.000
 EPH  H2    C2   O1    110.33  3.000
 EPH  H2    C2   C37   107.07  3.000
 EPH  O1    C2   C37   110.94  3.000
 EPH  H2    C2   C1    109.14  3.000
 EPH  O1    C2   C1    106.53  3.000
 EPH  C37   C2   C1    112.85  3.000
 EPH  C18   C4   O4    125.44  3.000
 EPH  C18   C4   O2    111.25  3.000
 EPH  O4    C4   O2    123.31  3.000
 EPH  C4    O2   C1    118.04  3.000
 EPH  H182  C18  H181  105.41  3.000
 EPH  H182  C18  C19   110.56  3.000
 EPH  H181  C18  C19   110.38  3.000
 EPH  H182  C18  C4    108.14  3.000
 EPH  H181  C18  C4    107.87  3.000
 EPH  C19   C18  C4    114.06  3.000
 EPH  H192  C19  H191  106.52  3.000
 EPH  H192  C19  C20   109.57  3.000
 EPH  H191  C19  C20   109.36  3.000
 EPH  H192  C19  C18   109.92  3.000
 EPH  H191  C19  C18   109.88  3.000
 EPH  C20   C19  C18   111.47  3.000
 EPH  H202  C20  H201  106.06  3.000
 EPH  H202  C20  C21   109.23  3.000
 EPH  H201  C20  C21   109.35  3.000
 EPH  H202  C20  C19   109.25  3.000
 EPH  H201  C20  C19   109.49  3.000
 EPH  C21   C20  C19   113.21  3.000
 EPH  H212  C21  H211  106.16  3.000
 EPH  H212  C21  C22   109.39  3.000
 EPH  H211  C21  C22   109.43  3.000
 EPH  H212  C21  C20   109.47  3.000
 EPH  H211  C21  C20   109.45  3.000
 EPH  C22   C21  C20   112.73  3.000
 EPH  H222  C22  H221  106.17  3.000
 EPH  H222  C22  C23   109.02  3.000
 EPH  H221  C22  C23   109.34  3.000
 EPH  H222  C22  C21   109.50  3.000
 EPH  H221  C22  C21   109.36  3.000
 EPH  C23   C22  C21   113.20  3.000
 EPH  H232  C23  H231  106.51  3.000
 EPH  H232  C23  C24   109.38  3.000
 EPH  H231  C23  C24   110.08  3.000
 EPH  H232  C23  C22   108.72  3.000
 EPH  H231  C23  C22   109.75  3.000
 EPH  C24   C23  C22   112.22  3.000
 EPH  H24   C24  C25   118.80  3.000
 EPH  H24   C24  C23   115.84  3.000
 EPH  C25   C24  C23   125.35  3.000
 EPH  H25   C25  C26   116.00  3.000
 EPH  H25   C25  C24   118.95  3.000
 EPH  C26   C25  C24   125.05  3.000
 EPH  H262  C26  H261  106.61  3.000
 EPH  H262  C26  C27   109.57  3.000
 EPH  H261  C26  C27   108.58  3.000
 EPH  H262  C26  C25   110.14  3.000
 EPH  H261  C26  C25   109.60  3.000
 EPH  C27   C26  C25   112.17  3.000
 EPH  H272  C27  H271  106.64  3.000
 EPH  H272  C27  C28   109.50  3.000
 EPH  H271  C27  C28   110.17  3.000
 EPH  H272  C27  C26   108.61  3.000
 EPH  H271  C27  C26   109.52  3.000
 EPH  C28   C27  C26   112.23  3.000
 EPH  H28   C28  C29   118.84  3.000
 EPH  H28   C28  C27   116.12  3.000
 EPH  C29   C28  C27   125.04  3.000
 EPH  H29   C29  C30   115.98  3.000
 EPH  H29   C29  C28   118.80  3.000
 EPH  C30   C29  C28   125.21  3.000
 EPH  H302  C30  H301  106.61  3.000
 EPH  H302  C30  C31   109.57  3.000
 EPH  H301  C30  C31   108.56  3.000
 EPH  H302  C30  C29   110.31  3.000
 EPH  H301  C30  C29   109.54  3.000
 EPH  C31   C30  C29   112.09  3.000
 EPH  H312  C31  H311  106.56  3.000
 EPH  H312  C31  C32   109.44  3.000
 EPH  H311  C31  C32   110.29  3.000
 EPH  H312  C31  C30   108.50  3.000
 EPH  H311  C31  C30   109.46  3.000
 EPH  C32   C31  C30   112.40  3.000
 EPH  H32   C32  C33   118.90  3.000
 EPH  H32   C32  C31   116.00  3.000
 EPH  C33   C32  C31   125.10  3.000
 EPH  H33   C33  C34   116.17  3.000
 EPH  H33   C33  C32   118.68  3.000
 EPH  C34   C33  C32   125.15  3.000
 EPH  H343  C34  H342  107.91  3.000
 EPH  H343  C34  H341  108.04  3.000
 EPH  H342  C34  H341  106.45  3.000
 EPH  H343  C34  C33   111.84  3.000
 EPH  H342  C34  C33   111.14  3.000
 EPH  H341  C34  C33   111.22  3.000
 EPH  H372  C37  H371  107.19  3.000
 EPH  H372  C37  O5    108.07  3.000
 EPH  H371  C37  O5    112.09  3.000
 EPH  H372  C37  C2    108.93  3.000
 EPH  H371  C37  C2    107.76  3.000
 EPH  O5    C37  C2    112.63  3.000
 EPH  P1    O5   C37   122.50  3.000
 EPH  C5    C3   O3    125.16  3.000
 EPH  C5    C3   O1    111.19  3.000
 EPH  O3    C3   O1    123.65  3.000
 EPH  C3    O1   C2    119.44  3.000
 EPH  H52   C5   H51   105.34  3.000
 EPH  H52   C5   C6    110.66  3.000
 EPH  H51   C5   C6    110.40  3.000
 EPH  H52   C5   C3    108.55  3.000
 EPH  H51   C5   C3    107.69  3.000
 EPH  C6    C5   C3    113.80  3.000
 EPH  H62   C6   H61   106.40  3.000
 EPH  H62   C6   C7    109.34  3.000
 EPH  H61   C6   C7    109.49  3.000
 EPH  H62   C6   C5    109.81  3.000
 EPH  H61   C6   C5    109.77  3.000
 EPH  C7    C6   C5    111.89  3.000
 EPH  H72   C7   H71   106.02  3.000
 EPH  H72   C7   C8    109.36  3.000
 EPH  H71   C7   C8    109.28  3.000
 EPH  H72   C7   C6    109.65  3.000
 EPH  H71   C7   C6    109.36  3.000
 EPH  C8    C7   C6    112.92  3.000
 EPH  H82   C8   H81   106.05  3.000
 EPH  H82   C8   C9    109.32  3.000
 EPH  H81   C8   C9    109.43  3.000
 EPH  H82   C8   C7    109.31  3.000
 EPH  H81   C8   C7    109.35  3.000
 EPH  C9    C8   C7    113.14  3.000
 EPH  H92   C9   H91   106.04  3.000
 EPH  H92   C9   C10   109.36  3.000
 EPH  H91   C9   C10   109.27  3.000
 EPH  H92   C9   C8    109.45  3.000
 EPH  H91   C9   C8    109.30  3.000
 EPH  C10   C9   C8    113.18  3.000
 EPH  H102  C10  H101  106.16  3.000
 EPH  H102  C10  C11   109.30  3.000
 EPH  H101  C10  C11   109.19  3.000
 EPH  H102  C10  C9    109.41  3.000
 EPH  H101  C10  C9    109.64  3.000
 EPH  C11   C10  C9    112.92  3.000
 EPH  H112  C11  H111  106.52  3.000
 EPH  H112  C11  C12   110.09  3.000
 EPH  H111  C11  C12   109.35  3.000
 EPH  H112  C11  C10   109.73  3.000
 EPH  H111  C11  C10   108.56  3.000
 EPH  C12   C11  C10   112.41  3.000
 EPH  H12   C12  C13   118.75  3.000
 EPH  H12   C12  C11   115.87  3.000
 EPH  C13   C12  C11   125.37  3.000
 EPH  H13   C13  C14   115.80  3.000
 EPH  H13   C13  C12   119.26  3.000
 EPH  C14   C13  C12   124.92  3.000
 EPH  H142  C14  H141  106.87  3.000
 EPH  H142  C14  C15   109.42  3.000
 EPH  H141  C14  C15   109.78  3.000
 EPH  H142  C14  C13   109.96  3.000
 EPH  H141  C14  C13   109.31  3.000
 EPH  C15   C14  C13   111.39  3.000
 EPH  H15   C15  C16   119.31  3.000
 EPH  H15   C15  C14   115.72  3.000
 EPH  C16   C15  C14   124.97  3.000
 EPH  H16   C16  C17   115.89  3.000
 EPH  H16   C16  C15   118.79  3.000
 EPH  C17   C16  C15   125.31  3.000
 EPH  H172  C17  H171  106.48  3.000
 EPH  H172  C17  C35   108.53  3.000
 EPH  H171  C17  C35   109.55  3.000
 EPH  H172  C17  C16   109.34  3.000
 EPH  H171  C17  C16   110.16  3.000
 EPH  C35   C17  C16   112.58  3.000
 EPH  H352  C35  H351  106.21  3.000
 EPH  H352  C35  C36   109.87  3.000
 EPH  H351  C35  C36   109.73  3.000
 EPH  H352  C35  C17   109.12  3.000
 EPH  H351  C35  C17   109.34  3.000
 EPH  C36   C35  C17   112.38  3.000
 EPH  H363  C36  H362  107.52  3.000
 EPH  H363  C36  H361  107.70  3.000
 EPH  H362  C36  H361  107.68  3.000
 EPH  H363  C36  C35   111.06  3.000
 EPH  H362  C36  C35   111.14  3.000
 EPH  H361  C36  C35   111.56  3.000
 EPH  O8    P1   O7    109.02  3.000
 EPH  O8    P1   O6    110.16  3.000
 EPH  O7    P1   O6    120.70  3.000
 EPH  O8    P1   O5     95.99  3.000
 EPH  O7    P1   O5    108.01  3.000
 EPH  O6    P1   O5    110.12  3.000
 EPH  C38   O8   P1    118.21  3.000
 EPH  H382  C38  H381  107.47  3.000
 EPH  H382  C38  C39   109.72  3.000
 EPH  H381  C38  C39   108.79  3.000
 EPH  H382  C38  O8    109.90  3.000
 EPH  H381  C38  O8    111.78  3.000
 EPH  C39   C38  O8    109.14  3.000
 EPH  H392  C39  H391  106.29  3.000
 EPH  H392  C39  N1    114.16  3.000
 EPH  H391  C39  N1    108.65  3.000
 EPH  H392  C39  C38   108.88  3.000
 EPH  H391  C39  C38   107.36  3.000
 EPH  N1    C39  C38   111.18  3.000
 EPH  HN12  N1   HN11  105.62  3.000
 EPH  HN12  N1   C39   109.79  3.000
 EPH  HN11  N1   C39   109.53  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
 EPH  Var_01  C26   C25  C24  C23  -178.49   0.0  2
 EPH  Var_02  C30   C29  C28  C27  -178.61   0.0  2
 EPH  Var_03  C34   C33  C32  C31  -179.87   0.0  2
 EPH  Var_04  C14   C13  C12  C11  -178.42   0.0  2
 EPH  Var_05  C17   C16  C15  C14  -178.64   0.0  2
 EPH  Var_06  O4    C4   O2   C1      1.09  30.0  2
 EPH  Var_07  O3    C3   O1   C2      1.07  30.0  2
 EPH  Var_08  C20   C19  C18  C4   -178.54  30.0  3
 EPH  Var_09  C19   C18  C4   O2    174.04  30.0  3
 EPH  Var_10  C21   C20  C19  C18   179.44  30.0  3
 EPH  Var_11  C22   C21  C20  C19  -179.16  30.0  3
 EPH  Var_12  C23   C22  C21  C20  -179.89  30.0  3
 EPH  Var_13  C24   C23  C22  C21   178.28  30.0  3
 EPH  Var_14  C25   C24  C23  C22   119.25  30.0  3
 EPH  Var_15  C27   C26  C25  C24   119.90  30.0  3
 EPH  Var_16  C28   C27  C26  C25   177.09  30.0  3
 EPH  Var_17  C29   C28  C27  C26   117.82  30.0  3
 EPH  Var_18  C31   C30  C29  C28   118.14  30.0  3
 EPH  Var_19  C32   C31  C30  C29   175.68  30.0  3
 EPH  Var_20  C33   C32  C31  C30   119.74  30.0  3
 EPH  Var_21  O6    P1   O5   C37    -4.74  30.0  3
 EPH  Var_22  C7    C6   C5   C3   -178.13  30.0  3
 EPH  Var_23  C6    C5   C3   O1   -177.90  30.0  3
 EPH  Var_24  C8    C7   C6   C5    179.96  30.0  3
 EPH  Var_25  C9    C8   C7   C6   -178.70  30.0  3
 EPH  Var_26  C10   C9   C8   C7   -179.91  30.0  3
 EPH  Var_27  C11   C10  C9   C8   -179.10  30.0  3
 EPH  Var_28  C12   C11  C10  C9    178.13  30.0  3
 EPH  Var_29  C13   C12  C11  C10   119.51  30.0  3
 EPH  Var_30  C15   C14  C13  C12   116.42  30.0  3
 EPH  Var_31  C16   C15  C14  C13   116.54  30.0  3
 EPH  Var_32  C35   C17  C16  C15   118.17  30.0  3
 EPH  Var_33  C36   C35  C17  C16   177.59  30.0  3
 EPH  Var_34  C39   C38  O8   P1   -147.28  30.0  3
 EPH  Var_35  N1    C39  C38  O8     67.94  30.0  3
 EPH  Var_36  H11   C1   O2   C4     58.74  30.0  2
 EPH  Var_37  H341  C34  C33  C32   121.41  30.0  3
 EPH  Var_38  H361  C36  C35  C17   179.17  30.0  3
 EPH  Var_39  H371  C37  O5   P1    -16.05  30.0  1
 EPH  Var_40  HN11  N1   C39  C38  -179.93  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
 EPH  chir_01  C2  C1  C37  O1  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
 EPH  plan-1  C4   0.020
 EPH  plan-1  O2   0.020
 EPH  plan-1  O4   0.020
 EPH  plan-1  C18  0.020
 EPH  plan-2  C23  0.020
 EPH  plan-2  C24  0.020
 EPH  plan-2  C25  0.020
 EPH  plan-2  C26  0.020
 EPH  plan-2  H24  0.020
 EPH  plan-2  H25  0.020
 EPH  plan-3  C27  0.020
 EPH  plan-3  C28  0.020
 EPH  plan-3  C29  0.020
 EPH  plan-3  C30  0.020
 EPH  plan-3  H28  0.020
 EPH  plan-3  H29  0.020
 EPH  plan-4  C31  0.020
 EPH  plan-4  C32  0.020
 EPH  plan-4  C33  0.020
 EPH  plan-4  C34  0.020
 EPH  plan-4  H32  0.020
 EPH  plan-4  H33  0.020
 EPH  plan-5  C3   0.020
 EPH  plan-5  O1   0.020
 EPH  plan-5  O3   0.020
 EPH  plan-5  C5   0.020
 EPH  plan-6  C11  0.020
 EPH  plan-6  C12  0.020
 EPH  plan-6  C13  0.020
 EPH  plan-6  C14  0.020
 EPH  plan-6  H12  0.020
 EPH  plan-6  H13  0.020
 EPH  plan-7  C14  0.020
 EPH  plan-7  C15  0.020
 EPH  plan-7  C16  0.020
 EPH  plan-7  C17  0.020
 EPH  plan-7  H15  0.020
 EPH  plan-7  H16  0.020

