# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 13:05:47 2020
#   Inital geometry file: a 234 line input string
#   Ligand name: (2R)-3-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(tetradecanoyloxy)propyl tetradecanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OCCN)OC(=O)CCCCCCCCCCCCC
#
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
 46E  46E  '(2R)-3-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(tetradecanoyloxy)propyl tetradecanoate'  ligand  108  43  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_46E
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
 46E  P    P  P      0   1.357   -1.5175  -4.6845   0.7248
 46E  N    N  NH2    0  -0.790   -3.5356  -1.0819   2.1966
 46E  O11  O  O2     0  -0.608   -0.0292  -4.1661   0.2614
 46E  O12  O  O      0  -0.781   -2.4361  -4.7714  -0.4567
 46E  O13  O  O2     0  -0.619   -1.8160  -3.3402   1.6117
 46E  O14  O  OP    -1  -0.802   -1.3830  -5.8744   1.6294
 46E  C11  C  CH2    0  -0.148   -2.8455  -3.3996   2.5875
 46E  C12  C  CH2    0  -0.316   -3.0354  -2.0238   3.1837
 46E  C1   C  CH2    0  -0.190    0.6643  -4.9168  -0.7074
 46E  C2   C  CH1    0  -0.036    0.9920  -4.1038  -1.9478
 46E  C3   C  CH2    0  -0.188   -0.2003  -3.6533  -2.7607
 46E  O31  O  O2     0  -0.451   -0.9314  -2.6643  -2.0493
 46E  O32  O  O      0  -0.468   -2.7027  -2.9722  -3.3698
 46E  C31  C  C      0   0.634   -2.1916  -2.4536  -2.4071
 46E  C32  C  CH2    0  -0.603   -2.8794  -1.4909  -1.4814
 46E  C33  C  CH2    0  -0.413   -4.1973  -0.9576  -2.0216
 46E  C34  C  CH2    0  -0.421   -4.8959  -0.0452  -1.0220
 46E  C35  C  CH2    0  -0.410   -6.2391   0.4699  -1.5228
 46E  C36  C  CH2    0  -0.410   -6.9891   1.2890  -0.4805
 46E  C37  C  CH2    0  -0.412   -8.3423   1.7962  -0.9625
 46E  C38  C  CH2    0  -0.411   -9.1134   2.5521   0.1126
 46E  C39  C  CH2    0  -0.412  -10.4756   3.0516  -0.3516
 46E  C3A  C  CH2    0  -0.411  -11.2519   3.7723   0.7440
 46E  C3B  C  CH2    0  -0.411  -12.6222   4.2639   0.2952
 46E  C3C  C  CH2    0  -0.406  -13.3968   4.9694   1.4017
 46E  C3D  C  CH2    0  -0.418  -14.7751   5.4504   0.9653
 46E  C3E  C  CH3    0  -0.663  -15.5344   6.1590   2.0787
 46E  O21  O  O2     0  -0.467    1.7495  -2.9361  -1.6091
 46E  O22  O  O      0  -0.451    3.6878  -4.0519  -1.6648
 46E  C21  C  C      0   0.611    3.0701  -3.0345  -1.4729
 46E  C22  C  CH2    0  -0.585    3.6710  -1.7272  -1.0349
 46E  C23  C  CH2    0  -0.417    5.1905  -1.7071  -1.0730
 46E  C24  C  CH2    0  -0.415    5.7527  -0.3766  -0.5879
 46E  C25  C  CH2    0  -0.412    7.2742  -0.3256  -0.6351
 46E  C26  C  CH2    0  -0.412    7.8460   0.9935  -0.1309
 46E  C27  C  CH2    0  -0.412    9.3672   1.0508  -0.1895
 46E  C28  C  CH2    0  -0.411    9.9399   2.3672   0.3211
 46E  C29  C  CH2    0  -0.411   11.4606   2.4289   0.2549
 46E  C2A  C  CH2    0  -0.411   12.0324   3.7456   0.7659
 46E  C2B  C  CH2    0  -0.411   13.5526   3.8120   0.6927
 46E  C2C  C  CH2    0  -0.406   14.1223   5.1303   1.2016
 46E  C2D  C  CH2    0  -0.419   15.6419   5.2048   1.1186
 46E  C2E  C  CH3    0  -0.662   16.1975   6.5264   1.6311
 46E  H1   H  HNH2   0   0.348   -3.6985  -0.1834   2.6314
 46E  H2   H  HNH2   0   0.345   -2.8300  -0.9219   1.4901
 46E  H5   H  HCH2   0   0.200   -3.7904  -3.7311   2.1411
 46E  H6   H  HCH2   0   0.211   -2.5847  -4.1063   3.3817
 46E  H7   H  HCH2   0   0.198   -2.0979  -1.7120   3.6665
 46E  H8   H  HCH2   0   0.224   -3.7761  -2.1175   3.9815
 46E  H9   H  HCH2   0   0.240    1.5948  -5.2871  -0.2677
 46E  H10  H  HCH2   0   0.225    0.1093  -5.8008  -1.0409
 46E  H11  H  HCH1   0   0.263    1.5746  -4.7568  -2.6054
 46E  H12  H  HCH2   0   0.248    0.1369  -3.2423  -3.7163
 46E  H13  H  HCH2   0   0.242   -0.8179  -4.5273  -2.9744
 46E  H14  H  HCH2   0   0.282   -3.0426  -2.0239  -0.5399
 46E  H15  H  HCH2   0   0.254   -2.1966  -0.6699  -1.2447
 46E  H16  H  HCH2   0   0.218   -4.0254  -0.4163  -2.9566
 46E  H17  H  HCH2   0   0.218   -4.8575  -1.7934  -2.2680
 46E  H18  H  HCH2   0   0.218   -5.0362  -0.5832  -0.0788
 46E  H19  H  HCH2   0   0.205   -4.2467   0.8047  -0.7835
 46E  H20  H  HCH2   0   0.207   -6.0896   1.0718  -2.4259
 46E  H21  H  HCH2   0   0.205   -6.8604  -0.3803  -1.8270
 46E  H22  H  HCH2   0   0.205   -7.1317   0.6773   0.4174
 46E  H23  H  HCH2   0   0.206   -6.3732   2.1401  -0.1686
 46E  H24  H  HCH2   0   0.206   -8.2017   2.4438  -1.8347
 46E  H25  H  HCH2   0   0.205   -8.9435   0.9481  -1.3096
 46E  H26  H  HCH2   0   0.205   -9.2453   1.8996   0.9828
 46E  H27  H  HCH2   0   0.206   -8.5156   3.4018   0.4613
 46E  H28  H  HCH2   0   0.206  -10.3469   3.7228  -1.2078
 46E  H29  H  HCH2   0   0.205  -11.0669   2.2043  -0.7172
 46E  H30  H  HCH2   0   0.206  -11.3716   3.0998   1.6005
 46E  H31  H  HCH2   0   0.206  -10.6632   4.6222   1.1076
 46E  H32  H  HCH2   0   0.206  -12.5050   4.9441  -0.5555
 46E  H33  H  HCH2   0   0.205  -13.2086   3.4150  -0.0741
 46E  H34  H  HCH2   0   0.205  -13.5044   4.2915   2.2557
 46E  H35  H  HCH2   0   0.205  -12.8140   5.8233   1.7656
 46E  H36  H  HCH2   0   0.210  -14.6688   6.1249   0.1101
 46E  H37  H  HCH2   0   0.209  -15.3587   4.5968   0.6061
 46E  H38  H  HCH3   0   0.215  -15.6672   5.5069   2.9441
 46E  H39  H  HCH3   0   0.216  -14.9961   7.0465   2.4167
 46E  H40  H  HCH3   0   0.226  -16.5240   6.4789   1.7505
 46E  H41  H  HCH2   0   0.270    3.2571  -0.9236  -1.6506
 46E  H42  H  HCH2   0   0.276    3.3135  -1.5290  -0.0180
 46E  H43  H  HCH2   0   0.225    5.5905  -2.5145  -0.4545
 46E  H44  H  HCH2   0   0.224    5.5361  -1.8985  -2.0928
 46E  H45  H  HCH2   0   0.212    5.3423   0.4384  -1.1941
 46E  H46  H  HCH2   0   0.212    5.4142  -0.1916   0.4375
 46E  H47  H  HCH2   0   0.208    7.6845  -1.1496  -0.0408
 46E  H48  H  HCH2   0   0.208    7.6105  -0.4978  -1.6636
 46E  H49  H  HCH2   0   0.207    7.4283   1.8186  -0.7186
 46E  H50  H  HCH2   0   0.207    7.5160   1.1605   0.9006
 46E  H51  H  HCH2   0   0.206    9.7853   0.2227   0.3937
 46E  H52  H  HCH2   0   0.206    9.6961   0.8886  -1.2222
 46E  H53  H  HCH2   0   0.206    9.5173   3.1956  -0.2585
 46E  H54  H  HCH2   0   0.206    9.6151   2.5267   1.3556
 46E  H55  H  HCH2   0   0.206   11.8840   1.6002   0.8337
 46E  H56  H  HCH2   0   0.206   11.7849   2.2703  -0.7798
 46E  H57  H  HCH2   0   0.206   11.6048   4.5740   0.1898
 46E  H58  H  HCH2   0   0.206   11.7118   3.9022   1.8021
 46E  H59  H  HCH2   0   0.206   13.9811   2.9843   1.2690
 46E  H60  H  HCH2   0   0.205   13.8725   3.6552  -0.3437
 46E  H61  H  HCH2   0   0.205   13.6876   5.9581   0.6300
 46E  H62  H  HCH2   0   0.205   13.8089   5.2848   2.2405
 46E  H63  H  HCH2   0   0.210   16.0763   4.3775   1.6886
 46E  H64  H  HCH2   0   0.209   15.9550   5.0533   0.0806
 46E  H65  H  HCH3   0   0.215   15.7868   7.3690   1.0714
 46E  H66  H  HCH3   0   0.216   15.9474   6.6779   2.6828
 46E  H67  H  HCH3   0   0.225   17.2837   6.5684   1.5416

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
 46E  C3E  C3D  single  1.523  0.020  1.523
 46E  C3D  C3C  single  1.524  0.020  1.524
 46E  C3C  C3B  single  1.524  0.020  1.524
 46E  C2D  C2E  single  1.522  0.020  1.522
 46E  C2D  C2C  single  1.524  0.020  1.524
 46E  C3B  C3A  single  1.523  0.020  1.523
 46E  C2A  C2B  single  1.523  0.020  1.523
 46E  C2A  C29  single  1.524  0.020  1.524
 46E  C2C  C2B  single  1.524  0.020  1.524
 46E  C3A  C39  single  1.524  0.020  1.524
 46E  C28  C29  single  1.523  0.020  1.523
 46E  C28  C27  single  1.524  0.020  1.524
 46E  C27  C26  single  1.523  0.020  1.523
 46E  C39  C38  single  1.523  0.020  1.523
 46E  C38  C37  single  1.524  0.020  1.524
 46E  C26  C25  single  1.524  0.020  1.524
 46E  C25  C24  single  1.523  0.020  1.523
 46E  C37  C36  single  1.523  0.020  1.523
 46E  C36  C35  single  1.523  0.020  1.523
 46E  C24  C23  single  1.524  0.020  1.524
 46E  C23  C22  single  1.520  0.020  1.520
 46E  C35  C34  single  1.523  0.020  1.523
 46E  C34  C33  single  1.523  0.020  1.523
 46E  C22  C21  single  1.504  0.020  1.504
 46E  O22  C21  double  1.206  0.020  1.206
 46E  C21  O21  single  1.331  0.020  1.331
 46E  C33  C32  single  1.521  0.020  1.521
 46E  O21  C2   single  1.432  0.020  1.432
 46E  O31  C3   single  1.421  0.020  1.421
 46E  O31  C31  single  1.327  0.020  1.327
 46E  C32  C31  single  1.502  0.020  1.502
 46E  C3   C2   single  1.512  0.020  1.512
 46E  C2   C1   single  1.519  0.020  1.519
 46E  C31  O32  double  1.207  0.020  1.207
 46E  N    C12  single  1.453  0.020  1.453
 46E  C1   O11  single  1.408  0.020  1.408
 46E  O11  P    single  1.643  0.020  1.643
 46E  C12  C11  single  1.511  0.020  1.511
 46E  O13  C11  single  1.420  0.020  1.420
 46E  O13  P    single  1.638  0.020  1.638
 46E  P    O12  deloc   1.499  0.020  1.499
 46E  P    O14  deloc   1.501  0.020  1.501
 46E  N    H1   single  0.890  0.020  1.040
 46E  N    H2   single  0.890  0.020  1.040
 46E  C11  H5   single  0.970  0.020  1.090
 46E  C11  H6   single  0.970  0.020  1.090
 46E  C12  H7   single  0.970  0.020  1.090
 46E  C12  H8   single  0.970  0.020  1.090
 46E  C1   H9   single  0.970  0.020  1.090
 46E  C1   H10  single  0.970  0.020  1.090
 46E  C2   H11  single  0.970  0.020  1.090
 46E  C3   H12  single  0.970  0.020  1.090
 46E  C3   H13  single  0.970  0.020  1.090
 46E  C32  H14  single  0.970  0.020  1.090
 46E  C32  H15  single  0.970  0.020  1.090
 46E  C33  H16  single  0.970  0.020  1.090
 46E  C33  H17  single  0.970  0.020  1.090
 46E  C34  H18  single  0.970  0.020  1.090
 46E  C34  H19  single  0.970  0.020  1.090
 46E  C35  H20  single  0.970  0.020  1.090
 46E  C35  H21  single  0.970  0.020  1.090
 46E  C36  H22  single  0.970  0.020  1.090
 46E  C36  H23  single  0.970  0.020  1.090
 46E  C37  H24  single  0.970  0.020  1.090
 46E  C37  H25  single  0.970  0.020  1.090
 46E  C38  H26  single  0.970  0.020  1.090
 46E  C38  H27  single  0.970  0.020  1.090
 46E  C39  H28  single  0.970  0.020  1.090
 46E  C39  H29  single  0.970  0.020  1.090
 46E  C3A  H30  single  0.970  0.020  1.090
 46E  C3A  H31  single  0.970  0.020  1.090
 46E  C3B  H32  single  0.970  0.020  1.090
 46E  C3B  H33  single  0.970  0.020  1.090
 46E  C3C  H34  single  0.970  0.020  1.090
 46E  C3C  H35  single  0.970  0.020  1.090
 46E  C3D  H36  single  0.970  0.020  1.090
 46E  C3D  H37  single  0.970  0.020  1.090
 46E  C3E  H38  single  0.970  0.020  1.090
 46E  C3E  H39  single  0.970  0.020  1.090
 46E  C3E  H40  single  0.970  0.020  1.090
 46E  C22  H41  single  0.970  0.020  1.090
 46E  C22  H42  single  0.970  0.020  1.090
 46E  C23  H43  single  0.970  0.020  1.090
 46E  C23  H44  single  0.970  0.020  1.090
 46E  C24  H45  single  0.970  0.020  1.090
 46E  C24  H46  single  0.970  0.020  1.090
 46E  C25  H47  single  0.970  0.020  1.090
 46E  C25  H48  single  0.970  0.020  1.090
 46E  C26  H49  single  0.970  0.020  1.090
 46E  C26  H50  single  0.970  0.020  1.090
 46E  C27  H51  single  0.970  0.020  1.090
 46E  C27  H52  single  0.970  0.020  1.090
 46E  C28  H53  single  0.970  0.020  1.090
 46E  C28  H54  single  0.970  0.020  1.090
 46E  C29  H55  single  0.970  0.020  1.090
 46E  C29  H56  single  0.970  0.020  1.090
 46E  C2A  H57  single  0.970  0.020  1.090
 46E  C2A  H58  single  0.970  0.020  1.090
 46E  C2B  H59  single  0.970  0.020  1.090
 46E  C2B  H60  single  0.970  0.020  1.090
 46E  C2C  H61  single  0.970  0.020  1.090
 46E  C2C  H62  single  0.970  0.020  1.090
 46E  C2D  H63  single  0.970  0.020  1.090
 46E  C2D  H64  single  0.970  0.020  1.090
 46E  C2E  H65  single  0.970  0.020  1.090
 46E  C2E  H66  single  0.970  0.020  1.090
 46E  C2E  H67  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
 46E  O14  P    O13  109.92  3.000
 46E  O14  P    O12  118.95  3.000
 46E  O13  P    O12  111.26  3.000
 46E  O14  P    O11  109.82  3.000
 46E  O12  P    O11  110.56  3.000
 46E  O13  P    O11   93.37  3.000
 46E  H2   N    H1   105.79  3.000
 46E  H2   N    C12  109.69  3.000
 46E  H1   N    C12  109.83  3.000
 46E  C1   O11  P    118.16  3.000
 46E  C11  O13  P    118.03  3.000
 46E  H6   C11  H5   107.79  3.000
 46E  H6   C11  C12  109.35  3.000
 46E  H5   C11  C12  109.12  3.000
 46E  H6   C11  O13  110.67  3.000
 46E  H5   C11  O13  110.96  3.000
 46E  C12  C11  O13  108.92  3.000
 46E  H8   C12  H7   106.36  3.000
 46E  H8   C12  C11  107.17  3.000
 46E  H7   C12  C11  108.91  3.000
 46E  H8   C12  N    108.56  3.000
 46E  H7   C12  N    114.08  3.000
 46E  C11  C12  N    111.43  3.000
 46E  H10  C1   H9   106.27  3.000
 46E  H10  C1   C2   107.01  3.000
 46E  H9   C1   C2   109.03  3.000
 46E  H10  C1   O11  112.96  3.000
 46E  H9   C1   O11  108.84  3.000
 46E  C2   C1   O11  112.50  3.000
 46E  H11  C2   O21  110.29  3.000
 46E  H11  C2   C3   105.93  3.000
 46E  O21  C2   C3   107.54  3.000
 46E  H11  C2   C1   106.62  3.000
 46E  C3   C2   C1   115.38  3.000
 46E  O21  C2   C1   110.94  3.000
 46E  H13  C3   H12  107.72  3.000
 46E  H13  C3   O31  111.37  3.000
 46E  H12  C3   O31  109.55  3.000
 46E  H13  C3   C2   108.24  3.000
 46E  H12  C3   C2   109.80  3.000
 46E  O31  C3   C2   110.12  3.000
 46E  C31  O31  C3   117.66  3.000
 46E  C32  C31  O32  124.96  3.000
 46E  O32  C31  O31  123.30  3.000
 46E  C32  C31  O31  111.74  3.000
 46E  H15  C32  H14  105.82  3.000
 46E  H15  C32  C33  110.77  3.000
 46E  H14  C32  C33  110.31  3.000
 46E  H15  C32  C31  109.18  3.000
 46E  H14  C32  C31  106.64  3.000
 46E  C33  C32  C31  113.74  3.000
 46E  H17  C33  H16  106.29  3.000
 46E  H17  C33  C34  109.21  3.000
 46E  H16  C33  C34  109.66  3.000
 46E  H17  C33  C32  109.59  3.000
 46E  H16  C33  C32  109.94  3.000
 46E  C34  C33  C32  111.99  3.000
 46E  H19  C34  H18  105.64  3.000
 46E  H19  C34  C35  109.37  3.000
 46E  H18  C34  C35  109.65  3.000
 46E  H19  C34  C33  109.62  3.000
 46E  H18  C34  C33  109.26  3.000
 46E  C35  C34  C33  113.04  3.000
 46E  H21  C35  H20  105.94  3.000
 46E  H21  C35  C36  109.14  3.000
 46E  H20  C35  C36  109.62  3.000
 46E  H21  C35  C34  109.20  3.000
 46E  H20  C35  C34  109.66  3.000
 46E  C36  C35  C34  113.02  3.000
 46E  H23  C36  H22  105.87  3.000
 46E  H23  C36  C37  109.32  3.000
 46E  H22  C36  C37  109.24  3.000
 46E  H23  C36  C35  109.61  3.000
 46E  H22  C36  C35  108.94  3.000
 46E  C37  C36  C35  113.57  3.000
 46E  H25  C37  H24  106.00  3.000
 46E  H25  C37  C38  109.26  3.000
 46E  H24  C37  C38  109.48  3.000
 46E  H25  C37  C36  109.26  3.000
 46E  H24  C37  C36  109.56  3.000
 46E  C38  C37  C36  113.04  3.000
 46E  H27  C38  H26  105.94  3.000
 46E  H27  C38  C39  109.30  3.000
 46E  H26  C38  C39  109.25  3.000
 46E  H27  C38  C37  109.46  3.000
 46E  H26  C38  C37  109.02  3.000
 46E  C39  C38  C37  113.59  3.000
 46E  H29  C39  H28  106.04  3.000
 46E  H29  C39  C3A  109.31  3.000
 46E  H28  C39  C3A  109.39  3.000
 46E  H29  C39  C38  109.30  3.000
 46E  H28  C39  C38  109.51  3.000
 46E  C3A  C39  C38  113.05  3.000
 46E  H31  C3A  H30  105.98  3.000
 46E  H31  C3A  C3B  109.31  3.000
 46E  H30  C3A  C3B  109.27  3.000
 46E  H31  C3A  C39  109.37  3.000
 46E  H30  C3A  C39  109.11  3.000
 46E  C3B  C3A  C39  113.52  3.000
 46E  H33  C3B  H32  106.05  3.000
 46E  H33  C3B  C3C  109.35  3.000
 46E  H32  C3B  C3C  109.32  3.000
 46E  H33  C3B  C3A  109.31  3.000
 46E  H32  C3B  C3A  109.45  3.000
 46E  C3C  C3B  C3A  113.13  3.000
 46E  H35  C3C  H34  105.99  3.000
 46E  H35  C3C  C3D  109.28  3.000
 46E  H34  C3C  C3D  109.25  3.000
 46E  H35  C3C  C3B  109.36  3.000
 46E  H34  C3C  C3B  109.24  3.000
 46E  C3D  C3C  C3B  113.45  3.000
 46E  H37  C3D  H36  106.03  3.000
 46E  H37  C3D  C3E  109.70  3.000
 46E  H36  C3D  C3E  109.45  3.000
 46E  H37  C3D  C3C  109.27  3.000
 46E  H36  C3D  C3C  109.30  3.000
 46E  C3E  C3D  C3C  112.86  3.000
 46E  H40  C3E  H39  107.59  3.000
 46E  H40  C3E  H38  107.66  3.000
 46E  H39  C3E  H38  107.47  3.000
 46E  H40  C3E  C3D  111.65  3.000
 46E  H39  C3E  C3D  111.04  3.000
 46E  H38  C3E  C3D  111.24  3.000
 46E  C21  O21  C2   119.25  3.000
 46E  C22  C21  O22  125.11  3.000
 46E  O22  C21  O21  123.67  3.000
 46E  C22  C21  O21  111.22  3.000
 46E  H42  C22  H41  105.43  3.000
 46E  H42  C22  C23  110.30  3.000
 46E  H41  C22  C23  110.76  3.000
 46E  H42  C22  C21  107.28  3.000
 46E  H41  C22  C21  108.87  3.000
 46E  C23  C22  C21  113.80  3.000
 46E  H44  C23  H43  106.43  3.000
 46E  H44  C23  C24  109.45  3.000
 46E  H43  C23  C24  109.26  3.000
 46E  H44  C23  C22  109.69  3.000
 46E  H43  C23  C22  109.99  3.000
 46E  C24  C23  C22  111.86  3.000
 46E  H46  C24  H45  106.05  3.000
 46E  H46  C24  C25  109.39  3.000
 46E  H45  C24  C25  109.40  3.000
 46E  H46  C24  C23  109.36  3.000
 46E  H45  C24  C23  109.59  3.000
 46E  C25  C24  C23  112.83  3.000
 46E  H48  C25  H47  106.02  3.000
 46E  H48  C25  C26  109.36  3.000
 46E  H47  C25  C26  109.33  3.000
 46E  H48  C25  C24  109.29  3.000
 46E  H47  C25  C24  109.40  3.000
 46E  C26  C25  C24  113.19  3.000
 46E  H50  C26  H49  105.98  3.000
 46E  H50  C26  C27  109.34  3.000
 46E  H49  C26  C27  109.36  3.000
 46E  H50  C26  C25  109.30  3.000
 46E  H49  C26  C25  109.35  3.000
 46E  C27  C26  C25  113.24  3.000
 46E  H52  C27  H51  105.97  3.000
 46E  H52  C27  C28  109.32  3.000
 46E  H51  C27  C28  109.34  3.000
 46E  H52  C27  C26  109.29  3.000
 46E  H51  C27  C26  109.39  3.000
 46E  C28  C27  C26  113.26  3.000
 46E  H54  C28  H53  105.96  3.000
 46E  H54  C28  C29  109.33  3.000
 46E  H53  C28  C29  109.35  3.000
 46E  H54  C28  C27  109.31  3.000
 46E  H53  C28  C27  109.32  3.000
 46E  C29  C28  C27  113.31  3.000
 46E  H56  C29  H55  105.96  3.000
 46E  H56  C29  C2A  109.31  3.000
 46E  H55  C29  C2A  109.35  3.000
 46E  H56  C29  C28  109.30  3.000
 46E  H55  C29  C28  109.39  3.000
 46E  C2A  C29  C28  113.26  3.000
 46E  H58  C2A  H57  105.95  3.000
 46E  H58  C2A  C2B  109.33  3.000
 46E  H57  C2A  C2B  109.34  3.000
 46E  H58  C2A  C29  109.32  3.000
 46E  H57  C2A  C29  109.31  3.000
 46E  C2B  C2A  C29  113.33  3.000
 46E  H60  C2B  H59  105.96  3.000
 46E  H60  C2B  C2C  109.30  3.000
 46E  H59  C2B  C2C  109.37  3.000
 46E  H60  C2B  C2A  109.30  3.000
 46E  H59  C2B  C2A  109.39  3.000
 46E  C2C  C2B  C2A  113.26  3.000
 46E  H62  C2C  H61  105.93  3.000
 46E  H62  C2C  C2D  109.27  3.000
 46E  H61  C2C  C2D  109.28  3.000
 46E  H62  C2C  C2B  109.37  3.000
 46E  H61  C2C  C2B  109.33  3.000
 46E  C2D  C2C  C2B  113.39  3.000
 46E  H64  C2D  H63  106.00  3.000
 46E  H64  C2D  C2E  109.57  3.000
 46E  H63  C2D  C2E  109.63  3.000
 46E  H64  C2D  C2C  109.28  3.000
 46E  H63  C2D  C2C  109.29  3.000
 46E  C2E  C2D  C2C  112.83  3.000
 46E  H67  C2E  H66  107.57  3.000
 46E  H67  C2E  H65  107.63  3.000
 46E  H66  C2E  H65  107.49  3.000
 46E  H67  C2E  C2D  111.67  3.000
 46E  H66  C2E  C2D  111.18  3.000
 46E  H65  C2E  C2D  111.10  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
 46E  Var_01  C2   C1   O11  P     120.56  30.0  1
 46E  Var_02  C12  C11  O13  P    -174.55  30.0  3
 46E  Var_03  O13  C11  C12  N      65.67  30.0  3
 46E  Var_04  C22  C21  O21  C2   -176.49  30.0  1
 46E  Var_05  C32  C31  O31  C3    174.02  30.0  3
 46E  Var_06  C33  C32  C31  O31   166.09  30.0  1
 46E  Var_07  C34  C33  C32  C31   176.94  30.0  2
 46E  Var_08  C35  C34  C33  C32  -178.30  30.0  1
 46E  Var_09  C36  C35  C34  C33   175.31  30.0  2
 46E  Var_10  C37  C36  C35  C34  -179.29  30.0  2
 46E  Var_11  C38  C37  C36  C35   177.02  30.0  1
 46E  Var_12  C39  C38  C37  C36  -179.36  30.0  2
 46E  Var_13  C3A  C39  C38  C37   178.43  30.0  1
 46E  Var_14  C3B  C3A  C39  C38  -179.41  30.0  2
 46E  Var_15  C3C  C3B  C3A  C39   179.35  30.0  1
 46E  Var_16  C3D  C3C  C3B  C3A  -179.35  30.0  1
 46E  Var_17  C3E  C3D  C3C  C3B  -179.72  30.0  1
 46E  Var_18  C23  C22  C21  O21  -170.82  30.0  2
 46E  Var_19  C24  C23  C22  C21  -178.55  30.0  1
 46E  Var_20  C25  C24  C23  C22  -179.21  30.0  2
 46E  Var_21  C26  C25  C24  C23  -179.08  30.0  1
 46E  Var_22  C27  C26  C25  C24  -179.47  30.0  1
 46E  Var_23  C28  C27  C26  C25  -179.71  30.0  1
 46E  Var_24  C29  C28  C27  C26  -179.65  30.0  1
 46E  Var_25  C2A  C29  C28  C27  -180.00  30.0  3
 46E  Var_26  C2B  C2A  C29  C28  -179.66  30.0  1
 46E  Var_27  C2C  C2B  C2A  C29   179.89  30.0  3
 46E  Var_28  C2D  C2C  C2B  C2A  -179.50  30.0  1
 46E  Var_29  C2E  C2D  C2C  C2B  -179.95  30.0  1
 46E  Var_30  H1   N    C12  C11   177.12  30.0  3
 46E  Var_31  H12  C3   O31  C31    79.11  30.0  3
 46E  Var_32  H38  C3E  C3D  C3C   -58.69  30.0  3
 46E  Var_33  H65  C2E  C2D  C2C   -58.50  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
 46E  chir_02  C2  O21  C3  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
 46E  plan-1  O21  0.020
 46E  plan-1  O22  0.020
 46E  plan-1  C21  0.020
 46E  plan-1  C22  0.020
 46E  plan-2  O31  0.020
 46E  plan-2  O32  0.020
 46E  plan-2  C31  0.020
 46E  plan-2  C32  0.020

