# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 11:10:28 2022
#   Inital geometry file: a 275 line input string
#   Ligand name: (2R)-2,3-bis{[(3R,7R,11R)-3,7,11,15-tetramethylhexadecyl]oxy}propan-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@@H](CO)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
#
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
 L2P  L2P  (2R)-2,3-bis{[(3R,7R,11R)-3,7,11,15-tetramethylhexadecyl]oxy}propan-1-ol  ligand  134  46  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_L2P
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
 L2P  C1    C  CH2   0  -0.176   4.7542  20.0336  -3.4065
 L2P  O1    O  O2    0  -0.487   5.1236  19.6475  -2.1114
 L2P  C2    C  CH1   0  -0.022   3.4235  19.3919  -3.7695
 L2P  O2    O  O2    0  -0.500   2.4129  19.6577  -2.8239
 L2P  C3    C  CH2   0  -0.169   3.5248  17.8769  -3.8740
 L2P  O3    O  OH1   0  -0.670   2.3272  17.2885  -4.3242
 L2P  C11   C  CH2   0  -0.119   6.2518  20.3369  -1.6261
 L2P  C12   C  CH2   0  -0.460   6.4764  19.9569  -0.1759
 L2P  C13   C  CH1   0  -0.235   7.7023  20.6204   0.4552
 L2P  C14   C  CH3   0  -0.660   7.8930  20.1130   1.8818
 L2P  C15   C  CH2   0  -0.431   7.6650  22.1528   0.3979
 L2P  C16   C  CH2   0  -0.440   6.4538  22.8099   1.0516
 L2P  C17   C  CH2   0  -0.414   6.5315  24.3311   0.9757
 L2P  C18   C  CH1   0  -0.231   5.4487  25.0816   1.7521
 L2P  C19   C  CH3   0  -0.661   4.0463  24.6601   1.3208
 L2P  C20   C  CH2   0  -0.401   5.5958  26.6005   1.5991
 L2P  C21   C  CH2   0  -0.447   6.9215  27.2074   2.0583
 L2P  C22   C  CH2   0  -0.434   7.1704  27.0668   3.5571
 L2P  C23   C  CH1   0  -0.229   8.4858  27.6659   4.0690
 L2P  C24   C  CH3   0  -0.657   8.5130  29.1861   3.9294
 L2P  C25   C  CH2   0  -0.412   9.7321  27.0529   3.4201
 L2P  C26   C  CH2   0  -0.459   9.8062  25.5278   3.4395
 L2P  C27   C  CH2   0  -0.414   9.8766  24.9258   4.8417
 L2P  C28   C  CH1   0  -0.229   9.7096  23.4037   4.9118
 L2P  C29   C  CH3   0  -0.660   8.2988  22.9735   4.5217
 L2P  C30   C  CH3   0  -0.660  10.7505  22.6574   4.0826
 L2P  C41   C  CH2   0  -0.121   1.9490  20.9880  -2.7840
 L2P  C42   C  CH2   0  -0.461   0.8639  21.0913  -1.7293
 L2P  C43   C  CH1   0  -0.232   0.2929  22.5055  -1.5888
 L2P  C44   C  CH3   0  -0.671   1.3225  23.4942  -1.0430
 L2P  C45   C  CH2   0  -0.415  -0.9905  22.5139  -0.7509
 L2P  C46   C  CH2   0  -0.436  -0.8426  22.0301   0.6891
 L2P  C47   C  CH2   0  -0.390  -2.1513  22.1410   1.4630
 L2P  C48   C  CH1   0  -0.231  -2.0592  21.7870   2.9489
 L2P  C49   C  CH3   0  -0.668  -1.6063  20.3453   3.1622
 L2P  C50   C  CH2   0  -0.419  -3.4056  22.0562   3.6259
 L2P  C51   C  CH2   0  -0.444  -3.4377  21.8777   5.1431
 L2P  C52   C  CH2   0  -0.426  -2.3946  22.6875   5.9172
 L2P  C53   C  CH1   0  -0.235  -2.3422  24.2067   5.6938
 L2P  C54   C  CH3   0  -0.657  -0.9675  24.7242   6.1176
 L2P  C55   C  CH2   0  -0.385  -3.4206  24.9999   6.4388
 L2P  C56   C  CH2   0  -0.442  -4.8708  24.7386   6.0416
 L2P  C57   C  CH2   0  -0.406  -5.8169  25.7861   6.6200
 L2P  C58   C  CH1   0  -0.231  -7.3039  25.5801   6.3079
 L2P  C59   C  CH3   0  -0.656  -7.5923  25.6465   4.8106
 L2P  C60   C  CH3   0  -0.659  -7.8489  24.2861   6.9061
 L2P  H12   H  HCH2  0   0.213   4.6773  21.1276  -3.4793
 L2P  H11   H  HCH2  0   0.212   5.5054  19.7323  -4.1526
 L2P  H2    H  HCH1  0   0.213   3.1395  19.7882  -4.7576
 L2P  H32   H  HCH2  0   0.202   3.8407  17.4603  -2.9094
 L2P  H31   H  HCH2  0   0.221   4.2987  17.6277  -4.6027
 L2P  H3O   H  HOH1  0   0.443   1.6339  17.5254  -3.6997
 L2P  H112  H  HCH2  0   0.192   7.1454  20.0962  -2.2218
 L2P  H111  H  HCH2  0   0.193   6.0958  21.4209  -1.7241
 L2P  H122  H  HCH2  0   0.218   5.5804  20.2054   0.4020
 L2P  H121  H  HCH2  0   0.230   6.5940  18.8707  -0.1097
 L2P  H13   H  HCH1  0   0.219   8.5816  20.3050  -0.1200
 L2P  H143  H  HCH3  0   0.226   8.7587  20.5804   2.3547
 L2P  H142  H  HCH3  0   0.215   7.0230  20.3235   2.5071
 L2P  H141  H  HCH3  0   0.227   8.0506  19.0330   1.8967
 L2P  H152  H  HCH2  0   0.216   8.5751  22.5349   0.8753
 L2P  H151  H  HCH2  0   0.220   7.7245  22.4808  -0.6453
 L2P  H162  H  HCH2  0   0.216   6.3838  22.5037   2.1010
 L2P  H161  H  HCH2  0   0.222   5.5346  22.4598   0.5735
 L2P  H172  H  HCH2  0   0.206   6.5013  24.6431  -0.0759
 L2P  H171  H  HCH2  0   0.222   7.5135  24.6369   1.3496
 L2P  H18   H  HCH1  0   0.207   5.5597  24.8237   2.8130
 L2P  H193  H  HCH3  0   0.213   3.8963  24.8295   0.2513
 L2P  H192  H  HCH3  0   0.227   3.8560  23.6046   1.5151
 L2P  H191  H  HCH3  0   0.223   3.2831  25.2297   1.8541
 L2P  H202  H  HCH2  0   0.211   4.7805  27.0848   2.1485
 L2P  H201  H  HCH2  0   0.210   5.4373  26.8547   0.5444
 L2P  H212  H  HCH2  0   0.215   7.7495  26.7640   1.4970
 L2P  H211  H  HCH2  0   0.224   6.9189  28.2673   1.7880
 L2P  H222  H  HCH2  0   0.215   6.3430  27.5430   4.0956
 L2P  H221  H  HCH2  0   0.223   7.1291  26.0097   3.8396
 L2P  H23   H  HCH1  0   0.215   8.5254  27.4471   5.1420
 L2P  H243  H  HCH3  0   0.223   9.4116  29.6047   4.3871
 L2P  H242  H  HCH3  0   0.214   8.5075  29.4991   2.8831
 L2P  H241  H  HCH3  0   0.221   7.6492  29.6440   4.4157
 L2P  H252  H  HCH2  0   0.214  10.6164  27.4626   3.9212
 L2P  H251  H  HCH2  0   0.212   9.8000  27.3903   2.3802
 L2P  H262  H  HCH2  0   0.221   8.9513  25.1206   2.8915
 L2P  H261  H  HCH2  0   0.224  10.6893  25.2188   2.8734
 L2P  H272  H  HCH2  0   0.214  10.8376  25.2037   5.2888
 L2P  H271  H  HCH2  0   0.217   9.1098  25.3747   5.4811
 L2P  H28   H  HCH1  0   0.216   9.8606  23.1220   5.9602
 L2P  H293  H  HCH3  0   0.226   8.1509  21.9044   4.6818
 L2P  H292  H  HCH3  0   0.220   7.5419  23.5058   5.1012
 L2P  H291  H  HCH3  0   0.218   8.1010  23.1683   3.4667
 L2P  H303  H  HCH3  0   0.224  10.6775  21.5802   4.2438
 L2P  H302  H  HCH3  0   0.215  10.6145  22.8307   3.0126
 L2P  H301  H  HCH3  0   0.223  11.7661  22.9634   4.3412
 L2P  H412  H  HCH2  0   0.198   2.7661  21.6795  -2.5467
 L2P  H411  H  HCH2  0   0.194   1.5549  21.2876  -3.7664
 L2P  H422  H  HCH2  0   0.225   0.0547  20.3988  -1.9842
 L2P  H421  H  HCH2  0   0.221   1.2732  20.7582  -0.7706
 L2P  H43   H  HCH1  0   0.218   0.0092  22.8470  -2.5922
 L2P  H443  H  HCH3  0   0.226   0.8821  24.4843  -0.9120
 L2P  H442  H  HCH3  0   0.220   1.7148  23.1779  -0.0743
 L2P  H441  H  HCH3  0   0.228   2.1756  23.6068  -1.7124
 L2P  H452  H  HCH2  0   0.214  -1.3903  23.5338  -0.7413
 L2P  H451  H  HCH2  0   0.216  -1.7459  21.8998  -1.2534
 L2P  H462  H  HCH2  0   0.210  -0.0725  22.6133   1.2052
 L2P  H461  H  HCH2  0   0.221  -0.4949  20.9939   0.6934
 L2P  H472  H  HCH2  0   0.202  -2.9097  21.5050   0.9896
 L2P  H471  H  HCH2  0   0.210  -2.5227  23.1683   1.3721
 L2P  H48   H  HCH1  0   0.210  -1.3079  22.4492   3.3988
 L2P  H493  H  HCH3  0   0.210  -2.2996  19.6470   2.6852
 L2P  H492  H  HCH3  0   0.230  -0.6155  20.1615   2.7461
 L2P  H491  H  HCH3  0   0.229  -1.5571  20.0875   4.2211
 L2P  H502  H  HCH2  0   0.213  -4.1595  21.3957   3.1818
 L2P  H501  H  HCH2  0   0.215  -3.7282  23.0730   3.3768
 L2P  H512  H  HCH2  0   0.226  -4.4441  22.1130   5.4921
 L2P  H511  H  HCH2  0   0.220  -3.2885  20.8226   5.3907
 L2P  H522  H  HCH2  0   0.216  -2.5227  22.4983   6.9896
 L2P  H521  H  HCH2  0   0.214  -1.4091  22.2790   5.6691
 L2P  H53   H  HCH1  0   0.211  -2.4542  24.4165   4.6229
 L2P  H543  H  HCH3  0   0.222  -0.8790  25.8014   5.9646
 L2P  H542  H  HCH3  0   0.211  -0.7883  24.5258   7.1775
 L2P  H541  H  HCH3  0   0.223  -0.1687  24.2404   5.5525
 L2P  H552  H  HCH2  0   0.206  -3.2138  26.0651   6.2815
 L2P  H551  H  HCH2  0   0.202  -3.3050  24.8309   7.5165
 L2P  H562  H  HCH2  0   0.212  -4.9497  24.7233   4.9495
 L2P  H561  H  HCH2  0   0.220  -5.1779  23.7479   6.3825
 L2P  H572  H  HCH2  0   0.211  -5.6865  25.8174   7.7078
 L2P  H571  H  HCH2  0   0.211  -5.5169  26.7742   6.2538
 L2P  H58   H  HCH1  0   0.216  -7.8379  26.4118   6.7814
 L2P  H593  H  HCH3  0   0.224  -8.6667  25.6266   4.6187
 L2P  H592  H  HCH3  0   0.220  -7.1945  26.5615   4.3664
 L2P  H591  H  HCH3  0   0.213  -7.1531  24.8003   4.2778
 L2P  H603  H  HCH3  0   0.225  -8.9285  24.2126   6.7624
 L2P  H602  H  HCH3  0   0.213  -7.3990  23.4081   6.4386
 L2P  H601  H  HCH3  0   0.221  -7.6539  24.2267   7.9787

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
 L2P  C1   O1    single  1.401  0.020  1.401
 L2P  C1   C2    single  1.521  0.020  1.521
 L2P  C1   H12   single  0.970  0.020  1.090
 L2P  C1   H11   single  0.970  0.020  1.090
 L2P  O1   C11   single  1.408  0.020  1.408
 L2P  C2   O2    single  1.409  0.020  1.409
 L2P  C2   C3    single  1.522  0.020  1.522
 L2P  C2   H2    single  0.970  0.020  1.090
 L2P  O2   C41   single  1.409  0.020  1.409
 L2P  C3   O3    single  1.408  0.020  1.408
 L2P  C3   H32   single  0.970  0.020  1.090
 L2P  C3   H31   single  0.970  0.020  1.090
 L2P  O3   H3O   single  0.850  0.020  0.980
 L2P  C11  C12   single  1.516  0.020  1.516
 L2P  C11  H112  single  0.970  0.020  1.090
 L2P  C11  H111  single  0.970  0.020  1.090
 L2P  C12  C13   single  1.530  0.020  1.530
 L2P  C12  H122  single  0.970  0.020  1.090
 L2P  C12  H121  single  0.970  0.020  1.090
 L2P  C13  C14   single  1.526  0.020  1.526
 L2P  C13  C15   single  1.534  0.020  1.534
 L2P  C13  H13   single  0.970  0.020  1.090
 L2P  C14  H143  single  0.970  0.020  1.090
 L2P  C14  H142  single  0.970  0.020  1.090
 L2P  C14  H141  single  0.970  0.020  1.090
 L2P  C15  C16   single  1.525  0.020  1.525
 L2P  C15  H152  single  0.970  0.020  1.090
 L2P  C15  H151  single  0.970  0.020  1.090
 L2P  C16  C17   single  1.525  0.020  1.525
 L2P  C16  H162  single  0.970  0.020  1.090
 L2P  C16  H161  single  0.970  0.020  1.090
 L2P  C17  C18   single  1.529  0.020  1.529
 L2P  C17  H172  single  0.970  0.020  1.090
 L2P  C17  H171  single  0.970  0.020  1.090
 L2P  C18  C19   single  1.527  0.020  1.527
 L2P  C18  C20   single  1.534  0.020  1.534
 L2P  C18  H18   single  0.970  0.020  1.090
 L2P  C19  H193  single  0.970  0.020  1.090
 L2P  C19  H192  single  0.970  0.020  1.090
 L2P  C19  H191  single  0.970  0.020  1.090
 L2P  C20  C21   single  1.529  0.020  1.529
 L2P  C20  H202  single  0.970  0.020  1.090
 L2P  C20  H201  single  0.970  0.020  1.090
 L2P  C21  C22   single  1.526  0.020  1.526
 L2P  C21  H212  single  0.970  0.020  1.090
 L2P  C21  H211  single  0.970  0.020  1.090
 L2P  C22  C23   single  1.533  0.020  1.533
 L2P  C22  H222  single  0.970  0.020  1.090
 L2P  C22  H221  single  0.970  0.020  1.090
 L2P  C23  C24   single  1.527  0.020  1.527
 L2P  C23  C25   single  1.533  0.020  1.533
 L2P  C23  H23   single  0.970  0.020  1.090
 L2P  C24  H243  single  0.970  0.020  1.090
 L2P  C24  H242  single  0.970  0.020  1.090
 L2P  C24  H241  single  0.970  0.020  1.090
 L2P  C25  C26   single  1.527  0.020  1.527
 L2P  C25  H252  single  0.970  0.020  1.090
 L2P  C25  H251  single  0.970  0.020  1.090
 L2P  C26  C27   single  1.528  0.020  1.528
 L2P  C26  H262  single  0.970  0.020  1.090
 L2P  C26  H261  single  0.970  0.020  1.090
 L2P  C27  C28   single  1.533  0.020  1.533
 L2P  C27  H272  single  0.970  0.020  1.090
 L2P  C27  H271  single  0.970  0.020  1.090
 L2P  C28  C29   single  1.526  0.020  1.526
 L2P  C28  C30   single  1.526  0.020  1.526
 L2P  C28  H28   single  0.970  0.020  1.090
 L2P  C29  H293  single  0.970  0.020  1.090
 L2P  C29  H292  single  0.970  0.020  1.090
 L2P  C29  H291  single  0.970  0.020  1.090
 L2P  C30  H303  single  0.970  0.020  1.090
 L2P  C30  H302  single  0.970  0.020  1.090
 L2P  C30  H301  single  0.970  0.020  1.090
 L2P  C41  C42   single  1.517  0.020  1.517
 L2P  C41  H412  single  0.970  0.020  1.090
 L2P  C41  H411  single  0.970  0.020  1.090
 L2P  C42  C43   single  1.532  0.020  1.532
 L2P  C42  H422  single  0.970  0.020  1.090
 L2P  C42  H421  single  0.970  0.020  1.090
 L2P  C43  C44   single  1.528  0.020  1.528
 L2P  C43  C45   single  1.533  0.020  1.533
 L2P  C43  H43   single  0.970  0.020  1.090
 L2P  C44  H443  single  0.970  0.020  1.090
 L2P  C44  H442  single  0.970  0.020  1.090
 L2P  C44  H441  single  0.970  0.020  1.090
 L2P  C45  C46   single  1.526  0.020  1.526
 L2P  C45  H452  single  0.970  0.020  1.090
 L2P  C45  H451  single  0.970  0.020  1.090
 L2P  C46  C47   single  1.524  0.020  1.524
 L2P  C46  H462  single  0.970  0.020  1.090
 L2P  C46  H461  single  0.970  0.020  1.090
 L2P  C47  C48   single  1.530  0.020  1.530
 L2P  C47  H472  single  0.970  0.020  1.090
 L2P  C47  H471  single  0.970  0.020  1.090
 L2P  C48  C49   single  1.526  0.020  1.526
 L2P  C48  C50   single  1.531  0.020  1.531
 L2P  C48  H48   single  0.970  0.020  1.090
 L2P  C49  H493  single  0.970  0.020  1.090
 L2P  C49  H492  single  0.970  0.020  1.090
 L2P  C49  H491  single  0.970  0.020  1.090
 L2P  C50  C51   single  1.528  0.020  1.528
 L2P  C50  H502  single  0.970  0.020  1.090
 L2P  C50  H501  single  0.970  0.020  1.090
 L2P  C51  C52   single  1.531  0.020  1.531
 L2P  C51  H512  single  0.970  0.020  1.090
 L2P  C51  H511  single  0.970  0.020  1.090
 L2P  C52  C53   single  1.536  0.020  1.536
 L2P  C52  H522  single  0.970  0.020  1.090
 L2P  C52  H521  single  0.970  0.020  1.090
 L2P  C53  C54   single  1.529  0.020  1.529
 L2P  C53  C55   single  1.532  0.020  1.532
 L2P  C53  H53   single  0.970  0.020  1.090
 L2P  C54  H543  single  0.970  0.020  1.090
 L2P  C54  H542  single  0.970  0.020  1.090
 L2P  C54  H541  single  0.970  0.020  1.090
 L2P  C55  C56   single  1.526  0.020  1.526
 L2P  C55  H552  single  0.970  0.020  1.090
 L2P  C55  H551  single  0.970  0.020  1.090
 L2P  C56  C57   single  1.525  0.020  1.525
 L2P  C56  H562  single  0.970  0.020  1.090
 L2P  C56  H561  single  0.970  0.020  1.090
 L2P  C57  C58   single  1.533  0.020  1.533
 L2P  C57  H572  single  0.970  0.020  1.090
 L2P  C57  H571  single  0.970  0.020  1.090
 L2P  C58  C59   single  1.526  0.020  1.526
 L2P  C58  C60   single  1.526  0.020  1.526
 L2P  C58  H58   single  0.970  0.020  1.090
 L2P  C59  H593  single  0.970  0.020  1.090
 L2P  C59  H592  single  0.970  0.020  1.090
 L2P  C59  H591  single  0.970  0.020  1.090
 L2P  C60  H603  single  0.970  0.020  1.090
 L2P  C60  H602  single  0.970  0.020  1.090
 L2P  C60  H601  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
 L2P  H11   C1   H12   105.98  3.000
 L2P  H11   C1   C2    108.65  3.000
 L2P  H12   C1   C2    110.05  3.000
 L2P  H11   C1   O1    111.79  3.000
 L2P  H12   C1   O1    110.73  3.000
 L2P  C2    C1   O1    109.57  3.000
 L2P  C11   O1   C1    113.26  3.000
 L2P  H2    C2   C3    108.28  3.000
 L2P  H2    C2   O2    110.42  3.000
 L2P  C3    C2   O2    106.35  3.000
 L2P  H2    C2   C1    106.72  3.000
 L2P  C3    C2   C1    112.21  3.000
 L2P  O2    C2   C1    112.81  3.000
 L2P  C41   O2   C2    115.66  3.000
 L2P  H31   C3   H32   107.22  3.000
 L2P  H31   C3   O3    107.10  3.000
 L2P  H32   C3   O3    111.55  3.000
 L2P  H31   C3   C2    108.68  3.000
 L2P  H32   C3   C2    109.68  3.000
 L2P  O3    C3   C2    112.41  3.000
 L2P  H3O   O3   C3    107.59  3.000
 L2P  H111  C11  H112  106.41  3.000
 L2P  H111  C11  C12   110.69  3.000
 L2P  H112  C11  C12   110.04  3.000
 L2P  H111  C11  O1    109.77  3.000
 L2P  H112  C11  O1    110.91  3.000
 L2P  C12   C11  O1    109.01  3.000
 L2P  H121  C12  H122  106.34  3.000
 L2P  H121  C12  C13   108.62  3.000
 L2P  H122  C12  C13   109.85  3.000
 L2P  H121  C12  C11   108.81  3.000
 L2P  H122  C12  C11   109.08  3.000
 L2P  C13   C12  C11   113.86  3.000
 L2P  H13   C13  C15   106.69  3.000
 L2P  H13   C13  C14   107.12  3.000
 L2P  C15   C13  C14   111.72  3.000
 L2P  H13   C13  C12   107.53  3.000
 L2P  C15   C13  C12   113.47  3.000
 L2P  C14   C13  C12   109.96  3.000
 L2P  H141  C14  H142  107.34  3.000
 L2P  H141  C14  H143  107.66  3.000
 L2P  H142  C14  H143  107.53  3.000
 L2P  H141  C14  C13   111.08  3.000
 L2P  H142  C14  C13   111.82  3.000
 L2P  H143  C14  C13   111.20  3.000
 L2P  H151  C15  H152  105.38  3.000
 L2P  H151  C15  C16   108.80  3.000
 L2P  H152  C15  C16   108.81  3.000
 L2P  H151  C15  C13   109.48  3.000
 L2P  H152  C15  C13   108.16  3.000
 L2P  C16   C15  C13   115.71  3.000
 L2P  H161  C16  H162  106.00  3.000
 L2P  H161  C16  C17   109.90  3.000
 L2P  H162  C16  C17   109.25  3.000
 L2P  H161  C16  C15   110.01  3.000
 L2P  H162  C16  C15   109.93  3.000
 L2P  C17   C16  C15   111.59  3.000
 L2P  H171  C17  H172  105.82  3.000
 L2P  H171  C17  C18   108.95  3.000
 L2P  H172  C17  C18   109.12  3.000
 L2P  H171  C17  C16   107.91  3.000
 L2P  H172  C17  C16   109.26  3.000
 L2P  C18   C17  C16   115.36  3.000
 L2P  H18   C18  C20   108.63  3.000
 L2P  H18   C18  C19   107.53  3.000
 L2P  C20   C18  C19   109.47  3.000
 L2P  H18   C18  C17   107.69  3.000
 L2P  C20   C18  C17   111.57  3.000
 L2P  C19   C18  C17   111.81  3.000
 L2P  H191  C19  H192  107.23  3.000
 L2P  H191  C19  H193  107.54  3.000
 L2P  H192  C19  H193  107.49  3.000
 L2P  H191  C19  C18   111.11  3.000
 L2P  H192  C19  C18   112.17  3.000
 L2P  H193  C19  C18   111.08  3.000
 L2P  H201  C20  H202  105.80  3.000
 L2P  H201  C20  C21   108.80  3.000
 L2P  H202  C20  C21   108.61  3.000
 L2P  H201  C20  C18   108.16  3.000
 L2P  H202  C20  C18   108.44  3.000
 L2P  C21   C20  C18   116.51  3.000
 L2P  H211  C21  H212  105.53  3.000
 L2P  H211  C21  C22   109.42  3.000
 L2P  H212  C21  C22   110.07  3.000
 L2P  H211  C21  C20   107.96  3.000
 L2P  H212  C21  C20   109.95  3.000
 L2P  C22   C21  C20   113.57  3.000
 L2P  H221  C22  H222  105.32  3.000
 L2P  H221  C22  C23   108.87  3.000
 L2P  H222  C22  C23   108.29  3.000
 L2P  H221  C22  C21   109.65  3.000
 L2P  H222  C22  C21   108.63  3.000
 L2P  C23   C22  C21   115.59  3.000
 L2P  H23   C23  C25   107.77  3.000
 L2P  H23   C23  C24   106.72  3.000
 L2P  C25   C23  C24   110.18  3.000
 L2P  H23   C23  C22   106.25  3.000
 L2P  C25   C23  C22   113.57  3.000
 L2P  C24   C23  C22   111.95  3.000
 L2P  H241  C24  H242  107.61  3.000
 L2P  H241  C24  H243  107.67  3.000
 L2P  H242  C24  H243  107.22  3.000
 L2P  H241  C24  C23   111.27  3.000
 L2P  H242  C24  C23   111.89  3.000
 L2P  H243  C24  C23   110.98  3.000
 L2P  H251  C25  H252  105.60  3.000
 L2P  H251  C25  C26   108.46  3.000
 L2P  H252  C25  C26   109.17  3.000
 L2P  H251  C25  C23   109.21  3.000
 L2P  H252  C25  C23   108.24  3.000
 L2P  C26   C25  C23   115.68  3.000
 L2P  H261  C26  H262  105.46  3.000
 L2P  H261  C26  C27   109.06  3.000
 L2P  H262  C26  C27   110.43  3.000
 L2P  H261  C26  C25   108.35  3.000
 L2P  H262  C26  C25   109.12  3.000
 L2P  C27   C26  C25   114.05  3.000
 L2P  H271  C27  H272  105.78  3.000
 L2P  H271  C27  C28   107.71  3.000
 L2P  H272  C27  C28   109.19  3.000
 L2P  H271  C27  C26   110.01  3.000
 L2P  H272  C27  C26   108.36  3.000
 L2P  C28   C27  C26   115.36  3.000
 L2P  H28   C28  C30   107.47  3.000
 L2P  H28   C28  C29   107.43  3.000
 L2P  C30   C28  C29   110.73  3.000
 L2P  H28   C28  C27   106.50  3.000
 L2P  C30   C28  C27   112.74  3.000
 L2P  C29   C28  C27   111.66  3.000
 L2P  H291  C29  H292  107.48  3.000
 L2P  H291  C29  H293  107.00  3.000
 L2P  H292  C29  H293  107.81  3.000
 L2P  H291  C29  C28   111.38  3.000
 L2P  H292  C29  C28   111.59  3.000
 L2P  H293  C29  C28   111.35  3.000
 L2P  H301  C30  H302  107.66  3.000
 L2P  H301  C30  H303  107.69  3.000
 L2P  H302  C30  H303  107.03  3.000
 L2P  H301  C30  C28   111.64  3.000
 L2P  H302  C30  C28   111.70  3.000
 L2P  H303  C30  C28   110.90  3.000
 L2P  H411  C41  H412  106.77  3.000
 L2P  H411  C41  C42   110.25  3.000
 L2P  H412  C41  C42   109.86  3.000
 L2P  H411  C41  O2    110.47  3.000
 L2P  H412  C41  O2    110.86  3.000
 L2P  C42   C41  O2    108.63  3.000
 L2P  H421  C42  H422  106.73  3.000
 L2P  H421  C42  C43   109.89  3.000
 L2P  H422  C42  C43   109.25  3.000
 L2P  H421  C42  C41   108.72  3.000
 L2P  H422  C42  C41   108.88  3.000
 L2P  C43   C42  C41   113.17  3.000
 L2P  H43   C43  C45   106.36  3.000
 L2P  H43   C43  C44   107.42  3.000
 L2P  C45   C43  C44   111.43  3.000
 L2P  H43   C43  C42   107.45  3.000
 L2P  C45   C43  C42   111.55  3.000
 L2P  C44   C43  C42   112.27  3.000
 L2P  H441  C44  H442  107.07  3.000
 L2P  H441  C44  H443  107.20  3.000
 L2P  H442  C44  H443  107.53  3.000
 L2P  H441  C44  C43   112.01  3.000
 L2P  H442  C44  C43   111.80  3.000
 L2P  H443  C44  C43   110.97  3.000
 L2P  H451  C45  H452  105.92  3.000
 L2P  H451  C45  C46   108.77  3.000
 L2P  H452  C45  C46   108.79  3.000
 L2P  H451  C45  C43   108.88  3.000
 L2P  H452  C45  C43   108.39  3.000
 L2P  C46   C45  C43   115.65  3.000
 L2P  H461  C46  H462  106.21  3.000
 L2P  H461  C46  C47   109.88  3.000
 L2P  H462  C46  C47   109.01  3.000
 L2P  H461  C46  C45   109.57  3.000
 L2P  H462  C46  C45   110.12  3.000
 L2P  C47   C46  C45   111.89  3.000
 L2P  H471  C47  H472  105.86  3.000
 L2P  H471  C47  C48   108.53  3.000
 L2P  H472  C47  C48   109.06  3.000
 L2P  H471  C47  C46   108.48  3.000
 L2P  H472  C47  C46   109.40  3.000
 L2P  C48   C47  C46   115.12  3.000
 L2P  H48   C48  C50   108.33  3.000
 L2P  H48   C48  C49   108.03  3.000
 L2P  C50   C48  C49   111.43  3.000
 L2P  H48   C48  C47   107.43  3.000
 L2P  C50   C48  C47   109.62  3.000
 L2P  C49   C48  C47   111.85  3.000
 L2P  H491  C49  H492  106.84  3.000
 L2P  H491  C49  H493  107.52  3.000
 L2P  H492  C49  H493  107.58  3.000
 L2P  H491  C49  C48   111.86  3.000
 L2P  H492  C49  C48   112.06  3.000
 L2P  H493  C49  C48   110.74  3.000
 L2P  H501  C50  H502  105.34  3.000
 L2P  H501  C50  C51   109.14  3.000
 L2P  H502  C50  C51   108.51  3.000
 L2P  H501  C50  C48   108.77  3.000
 L2P  H502  C50  C48   108.65  3.000
 L2P  C51   C50  C48   115.92  3.000
 L2P  H511  C51  H512  105.15  3.000
 L2P  H511  C51  C52   107.63  3.000
 L2P  H512  C51  C52   110.66  3.000
 L2P  H511  C51  C50   109.54  3.000
 L2P  H512  C51  C50   108.17  3.000
 L2P  C52   C51  C50   115.22  3.000
 L2P  H521  C52  H522  105.21  3.000
 L2P  H521  C52  C53   107.77  3.000
 L2P  H522  C52  C53   108.47  3.000
 L2P  H521  C52  C51   107.53  3.000
 L2P  H522  C52  C51   108.89  3.000
 L2P  C53   C52  C51   118.22  3.000
 L2P  H53   C53  C55   107.68  3.000
 L2P  H53   C53  C54   107.32  3.000
 L2P  C55   C53  C54   108.84  3.000
 L2P  H53   C53  C52   109.13  3.000
 L2P  C55   C53  C52   114.66  3.000
 L2P  C54   C53  C52   108.97  3.000
 L2P  H541  C54  H542  107.55  3.000
 L2P  H541  C54  H543  107.78  3.000
 L2P  H542  C54  H543  107.56  3.000
 L2P  H541  C54  C53   111.38  3.000
 L2P  H542  C54  C53   110.78  3.000
 L2P  H543  C54  C53   111.60  3.000
 L2P  H551  C55  H552  105.71  3.000
 L2P  H551  C55  C56   109.24  3.000
 L2P  H552  C55  C56   107.96  3.000
 L2P  H551  C55  C53   108.89  3.000
 L2P  H552  C55  C53   107.48  3.000
 L2P  C56   C55  C53   116.98  3.000
 L2P  H561  C56  H562  106.17  3.000
 L2P  H561  C56  C57   109.28  3.000
 L2P  H562  C56  C57   110.06  3.000
 L2P  H561  C56  C55   109.96  3.000
 L2P  H562  C56  C55   109.29  3.000
 L2P  C57   C56  C55   111.90  3.000
 L2P  H571  C57  H572  105.86  3.000
 L2P  H571  C57  C58   108.58  3.000
 L2P  H572  C57  C58   108.74  3.000
 L2P  H571  C57  C56   108.83  3.000
 L2P  H572  C57  C56   108.79  3.000
 L2P  C58   C57  C56   115.60  3.000
 L2P  H58   C58  C60   107.46  3.000
 L2P  H58   C58  C59   107.38  3.000
 L2P  C60   C58  C59   110.73  3.000
 L2P  H58   C58  C57   106.42  3.000
 L2P  C60   C58  C57   112.36  3.000
 L2P  C59   C58  C57   112.15  3.000
 L2P  H591  C59  H592  107.71  3.000
 L2P  H591  C59  H593  107.22  3.000
 L2P  H592  C59  H593  107.60  3.000
 L2P  H591  C59  C58   111.65  3.000
 L2P  H592  C59  C58   111.51  3.000
 L2P  H593  C59  C58   110.96  3.000
 L2P  H601  C60  H602  107.66  3.000
 L2P  H601  C60  H603  107.60  3.000
 L2P  H602  C60  H603  107.28  3.000
 L2P  H601  C60  C58   111.56  3.000
 L2P  H602  C60  C58   111.52  3.000
 L2P  H603  C60  C58   111.02  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
 L2P  Var_01  C12   C11  O1   C1    174.01  30.0  3
 L2P  Var_02  C13   C12  C11  O1    178.58  30.0  3
 L2P  Var_03  C42   C41  O2   C2    179.46  30.0  3
 L2P  Var_04  C43   C42  C41  O2    179.44  30.0  3
 L2P  Var_05  C17   C16  C15  C13   178.38  30.0  3
 L2P  Var_06  C18   C17  C16  C15  -172.88  30.0  3
 L2P  Var_07  C22   C21  C20  C18   -64.57  30.0  3
 L2P  Var_08  C23   C22  C21  C20  -179.74  30.0  3
 L2P  Var_09  C27   C26  C25  C23   -63.27  30.0  3
 L2P  Var_10  C28   C27  C26  C25   169.94  30.0  3
 L2P  Var_11  C29   C28  C27  C26   -67.29  30.0  3
 L2P  Var_12  C47   C46  C45  C43   177.08  30.0  3
 L2P  Var_13  C48   C47  C46  C45  -175.05  30.0  3
 L2P  Var_14  C52   C51  C50  C48    54.82  30.0  3
 L2P  Var_15  C53   C52  C51  C50    54.58  30.0  3
 L2P  Var_16  C57   C56  C55  C53  -167.50  30.0  3
 L2P  Var_17  C58   C57  C56  C55  -178.22  30.0  3
 L2P  Var_18  C59   C58  C57  C56   -62.33  30.0  3
 L2P  Var_19  H12   C1   O1   C11   -50.37  30.0  2
 L2P  Var_20  H293  C29  C28  C27  -173.52  30.0  3
 L2P  Var_21  H303  C30  C28  C27   173.47  30.0  3
 L2P  Var_22  H593  C59  C58  C57  -172.70  30.0  3
 L2P  Var_23  H603  C60  C58  C57   174.00  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 L2P  chir_01  C2   C1   O2   C3   positiv
 L2P  chir_02  C13  C12  C14  C15  positiv
 L2P  chir_03  C18  C17  C19  C20  positiv
 L2P  chir_04  C23  C22  C24  C25  positiv
 L2P  chir_05  C43  C42  C44  C45  positiv
 L2P  chir_06  C48  C47  C49  C50  positiv
 L2P  chir_07  C53  C52  C54  C55  positiv

