# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 10:59:50 2020
#   Inital geometry file: a 245 line input string
#   Ligand name: (2S)-1-(hexadecanoyloxy)propan-2-yl (10S)-10-methyloctadecanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCC(=O)OC[C@H](C)OC(=O)CCCCCCCC[C@@H](C)CCCCCCCC
#
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
 9XX  9XX  '(2S)-1-(hexadecanoyloxy)propan-2-yl (10S)-10-methyloctadecanoate'  ligand  116  42  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_9XX
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
 9XX  C21  C  CH2   0  -0.416    4.1666  -1.6481   0.5948
 9XX  C23  C  CH2   0  -0.413    6.4323  -0.4640   0.6390
 9XX  C6   C  CH2   0  -0.412  -13.7608   2.2121   0.3631
 9XX  C7   C  CH2   0  -0.412  -12.7879   1.3597  -0.4411
 9XX  C8   C  CH2   0  -0.413  -11.4963   1.0395   0.3013
 9XX  C11  C  CH2   0  -0.412   -8.3110  -1.0197  -0.6336
 9XX  C13  C  CH2   0  -0.417   -6.1215  -2.2708  -0.7982
 9XX  C14  C  CH2   0  -0.585   -4.8279  -2.6632  -0.1023
 9XX  C15  C  C     0   0.613   -3.9720  -3.5887  -0.9232
 9XX  C16  C  CH2   0  -0.191   -1.9929  -4.8673  -0.9272
 9XX  C17  C  CH1   0  -0.029   -0.8625  -5.2293   0.0062
 9XX  O    O  O2    0  -0.460   -2.8620  -3.9391  -0.2793
 9XX  C10  C  CH2   0  -0.413   -9.2429  -0.1566   0.2063
 9XX  C12  C  CH2   0  -0.416   -7.0098  -1.3881   0.0684
 9XX  C18  C  C     0   0.611    1.2573  -4.2068   0.3689
 9XX  C19  C  CH2   0  -0.584    1.9546  -2.8859   0.5536
 9XX  C20  C  CH2   0  -0.418    3.4594  -2.9749   0.3504
 9XX  C22  C  CH2   0  -0.412    5.6663  -1.7481   0.3484
 9XX  C24  C  CH2   0  -0.409    7.9251  -0.6064   0.3712
 9XX  C25  C  CH2   0  -0.422    8.7409   0.6370   0.7037
 9XX  C26  C  CH2   0  -0.398   10.2257   0.4322   0.4292
 9XX  C27  C  CH1   0  -0.224   11.1300   1.6413   0.6816
 9XX  C28  C  CH2   0  -0.398   12.5534   1.3038   0.2288
 9XX  C29  C  CH2   0  -0.422   13.5552   2.4513   0.2739
 9XX  C30  C  CH2   0  -0.409   14.9267   2.0452  -0.2527
 9XX  C36  C  CH3   0  -0.670   11.0919   2.0799   2.1427
 9XX  C37  C  CH3   0  -0.680   -1.3189  -5.7566   1.3538
 9XX  C5   C  CH2   0  -0.412  -15.0480   2.5197  -0.3922
 9XX  C9   C  CH2   0  -0.412  -10.5395   0.1838  -0.5184
 9XX  O1   O  O2    0  -0.469   -0.0506  -4.0539   0.1751
 9XX  O2   O  O     0  -0.452    1.8033  -5.2813   0.4036
 9XX  O6   O  O     0  -0.452   -4.2413  -3.9855  -2.0293
 9XX  H1   H  HCH2  0   0.212    3.7391  -0.8727  -0.0500
 9XX  H2   H  HCH2  0   0.212    3.9855  -1.3208   1.6245
 9XX  H3   H  HCH2  0   0.207    6.0259   0.3541   0.0340
 9XX  H4   H  HCH2  0   0.207    6.2755  -0.1745   1.6841
 9XX  H5   H  HCH2  0   0.206  -14.0036   1.7004   1.3011
 9XX  H6   H  HCH2  0   0.206  -13.2733   3.1509   0.6493
 9XX  H7   H  HCH2  0   0.206  -13.2799   0.4238  -0.7294
 9XX  H8   H  HCH2  0   0.206  -12.5473   1.8730  -1.3789
 9XX  H9   H  HCH2  0   0.206  -10.9990   1.9730   0.5875
 9XX  H10  H  HCH2  0   0.206  -11.7342   0.5245   1.2388
 9XX  H11  H  HCH2  0   0.208   -8.8339  -1.9382  -0.9232
 9XX  H12  H  HCH2  0   0.209   -8.0803  -0.4987  -1.5694
 9XX  H13  H  HCH2  0   0.225   -5.8944  -1.7499  -1.7322
 9XX  H14  H  HCH2  0   0.224   -6.6756  -3.1714  -1.0766
 9XX  H15  H  HCH2  0   0.275   -4.2385  -1.7757   0.1496
 9XX  H16  H  HCH2  0   0.272   -5.0388  -3.1534   0.8536
 9XX  H17  H  HCH2  0   0.257   -1.6009  -4.4419  -1.8543
 9XX  H18  H  HCH2  0   0.248   -2.5334  -5.7827  -1.1800
 9XX  H19  H  HCH1  0   0.261   -0.2836  -5.9991  -0.5099
 9XX  H20  H  HCH2  0   0.207   -9.4750  -0.6750   1.1432
 9XX  H21  H  HCH2  0   0.207   -8.7298   0.7685   0.4916
 9XX  H22  H  HCH2  0   0.213   -6.4714  -0.4754   0.3459
 9XX  H23  H  HCH2  0   0.212   -7.2360  -1.9046   1.0076
 9XX  H24  H  HCH2  0   0.265    1.5129  -2.1457  -0.1180
 9XX  H25  H  HCH2  0   0.277    1.7291  -2.5366   1.5678
 9XX  H26  H  HCH2  0   0.224    3.6684  -3.3143  -0.6686
 9XX  H27  H  HCH2  0   0.225    3.8793  -3.7314   1.0176
 9XX  H28  H  HCH2  0   0.208    6.0783  -2.5566   0.9629
 9XX  H29  H  HCH2  0   0.209    5.8387  -2.0460  -0.6918
 9XX  H30  H  HCH2  0   0.206    8.3134  -1.4521   0.9508
 9XX  H31  H  HCH2  0   0.207    8.0779  -0.8713  -0.6811
 9XX  H32  H  HCH2  0   0.206    8.3723   1.4882   0.1199
 9XX  H33  H  HCH2  0   0.212    8.5804   0.8969   1.7546
 9XX  H34  H  HCH2  0   0.201   10.5884  -0.4102   1.0319
 9XX  H35  H  HCH2  0   0.211   10.3454   0.1219  -0.6152
 9XX  H36  H  HCH1  0   0.202   10.7667   2.4728   0.0623
 9XX  H37  H  HCH2  0   0.201   12.9290   0.4734   0.8398
 9XX  H38  H  HCH2  0   0.211   12.5077   0.9219  -0.7973
 9XX  H39  H  HCH2  0   0.205   13.1738   3.2958  -0.3117
 9XX  H40  H  HCH2  0   0.211   13.6651   2.8177   1.2988
 9XX  H41  H  HCH2  0   0.206   15.2925   1.1883   0.3247
 9XX  H42  H  HCH2  0   0.206   14.8295   1.6919  -1.2852
 9XX  H44  H  HCH3  0   0.209   11.4268   1.2690   2.7957
 9XX  H45  H  HCH3  0   0.230   11.7407   2.9369   2.3269
 9XX  H46  H  HCH3  0   0.230   10.0883   2.3657   2.4582
 9XX  H47  H  HCH3  0   0.241   -1.8433  -4.9964   1.9310
 9XX  H48  H  HCH3  0   0.241   -1.9930  -6.6013   1.2103
 9XX  H49  H  HCH3  0   0.247   -0.4710  -6.1086   1.9399
 9XX  H50  H  HCH2  0   0.206  -14.8033   3.0299  -1.3306
 9XX  H51  H  HCH2  0   0.206  -15.5322   1.5794  -0.6793
 9XX  H53  H  HCH2  0   0.206  -11.0439  -0.7450  -0.8084
 9XX  H54  H  HCH2  0   0.207  -10.3037   0.7012  -1.4550
 9XX  C4   C  CH2   0  -0.412  -16.0308   3.3703   0.4018
 9XX  C3   C  CH2   0  -0.412  -17.3157   3.6699  -0.3608
 9XX  C2   C  CH2   0  -0.407  -18.3034   4.5186   0.4290
 9XX  C1   C  CH2   0  -0.419  -19.5904   4.8131  -0.3324
 9XX  C31  C  CH2   0  -0.411   15.9589   3.1643  -0.1983
 9XX  C32  C  CH2   0  -0.411   17.3298   2.7377  -0.7084
 9XX  C33  C  CH2   0  -0.406   18.3720   3.8473  -0.6524
 9XX  C34  C  CH2   0  -0.420   19.7402   3.4144  -1.1650
 9XX  C35  C  CH3   0  -0.661   20.7774   4.5273  -1.1070
 9XX  H43  H  HCH2  0   0.206  -16.2765   2.8609   1.3403
 9XX  H52  H  HCH2  0   0.206  -15.5494   4.3123   0.6874
 9XX  H55  H  HCH2  0   0.206  -17.0694   4.1790  -1.2992
 9XX  H56  H  HCH2  0   0.206  -17.7952   2.7269  -0.6471
 9XX  H57  H  HCH2  0   0.205  -18.5481   4.0111   1.3690
 9XX  H58  H  HCH2  0   0.206  -17.8261   5.4635   0.7129
 9XX  H59  H  HCH2  0   0.210  -19.3465   5.3206  -1.2710
 9XX  H60  H  HCH2  0   0.210  -20.0669   3.8691  -0.6150
 9XX  H62  H  HCH2  0   0.206   15.6029   4.0193  -0.7842
 9XX  H63  H  HCH2  0   0.205   16.0512   3.5227   0.8329
 9XX  H64  H  HCH2  0   0.206   17.6813   1.8797  -0.1240
 9XX  H65  H  HCH2  0   0.205   17.2367   2.3806  -1.7402
 9XX  H66  H  HCH2  0   0.205   18.0222   4.7061  -1.2364
 9XX  H67  H  HCH2  0   0.205   18.4682   4.2038   0.3793
 9XX  H68  H  HCH2  0   0.210   20.0890   2.5562  -0.5820
 9XX  H69  H  HCH2  0   0.210   19.6435   3.0592  -2.1957
 9XX  H70  H  HCH3  0   0.215   20.4619   5.3912  -1.6955
 9XX  H71  H  HCH3  0   0.215   20.9345   4.8692  -0.0824
 9XX  H72  H  HCH3  0   0.225   21.7417   4.1984  -1.4961
 9XX  C    C  CH3   0  -0.663  -20.5687   5.6612   0.4683
 9XX  H61  H  HCH3  0   0.216  -20.8456   5.1657   1.4007
 9XX  H73  H  HCH3  0   0.216  -20.1303   6.6265   0.7285
 9XX  H74  H  HCH3  0   0.226  -21.4862   5.8536  -0.0888

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
 9XX  C36  C27  single  1.526  0.020  1.526
 9XX  C30  C29  single  1.524  0.020  1.524
 9XX  C28  C27  single  1.531  0.020  1.531
 9XX  C28  C29  single  1.524  0.020  1.524
 9XX  C27  C26  single  1.531  0.020  1.531
 9XX  C26  C25  single  1.524  0.020  1.524
 9XX  C25  C24  single  1.524  0.020  1.524
 9XX  C5   C6   single  1.524  0.020  1.524
 9XX  C6   C7   single  1.523  0.020  1.523
 9XX  C8   C7   single  1.524  0.020  1.524
 9XX  C8   C9   single  1.523  0.020  1.523
 9XX  C24  C23  single  1.523  0.020  1.523
 9XX  C9   C10  single  1.524  0.020  1.524
 9XX  C23  C22  single  1.523  0.020  1.523
 9XX  C10  C11  single  1.523  0.020  1.523
 9XX  C11  C12  single  1.524  0.020  1.524
 9XX  C22  C21  single  1.523  0.020  1.523
 9XX  C12  C13  single  1.523  0.020  1.523
 9XX  C21  C20  single  1.523  0.020  1.523
 9XX  C13  C14  single  1.520  0.020  1.520
 9XX  C20  C19  single  1.521  0.020  1.521
 9XX  C19  C18  single  1.505  0.020  1.505
 9XX  C14  C15  single  1.504  0.020  1.504
 9XX  C15  O6   double  1.206  0.020  1.206
 9XX  C15  O    single  1.330  0.020  1.330
 9XX  C18  O1   single  1.331  0.020  1.331
 9XX  C18  O2   double  1.206  0.020  1.206
 9XX  C17  O1   single  1.439  0.020  1.439
 9XX  C17  C16  single  1.510  0.020  1.510
 9XX  C17  C37  single  1.517  0.020  1.517
 9XX  O    C16  single  1.427  0.020  1.427
 9XX  C21  H1   single  0.970  0.020  1.090
 9XX  C21  H2   single  0.970  0.020  1.090
 9XX  C23  H3   single  0.970  0.020  1.090
 9XX  C23  H4   single  0.970  0.020  1.090
 9XX  C6   H5   single  0.970  0.020  1.090
 9XX  C6   H6   single  0.970  0.020  1.090
 9XX  C7   H7   single  0.970  0.020  1.090
 9XX  C7   H8   single  0.970  0.020  1.090
 9XX  C8   H9   single  0.970  0.020  1.090
 9XX  C8   H10  single  0.970  0.020  1.090
 9XX  C11  H11  single  0.970  0.020  1.090
 9XX  C11  H12  single  0.970  0.020  1.090
 9XX  C13  H13  single  0.970  0.020  1.090
 9XX  C13  H14  single  0.970  0.020  1.090
 9XX  C14  H15  single  0.970  0.020  1.090
 9XX  C14  H16  single  0.970  0.020  1.090
 9XX  C16  H17  single  0.970  0.020  1.090
 9XX  C16  H18  single  0.970  0.020  1.090
 9XX  C17  H19  single  0.970  0.020  1.090
 9XX  C10  H20  single  0.970  0.020  1.090
 9XX  C10  H21  single  0.970  0.020  1.090
 9XX  C12  H22  single  0.970  0.020  1.090
 9XX  C12  H23  single  0.970  0.020  1.090
 9XX  C19  H24  single  0.970  0.020  1.090
 9XX  C19  H25  single  0.970  0.020  1.090
 9XX  C20  H26  single  0.970  0.020  1.090
 9XX  C20  H27  single  0.970  0.020  1.090
 9XX  C22  H28  single  0.970  0.020  1.090
 9XX  C22  H29  single  0.970  0.020  1.090
 9XX  C24  H30  single  0.970  0.020  1.090
 9XX  C24  H31  single  0.970  0.020  1.090
 9XX  C25  H32  single  0.970  0.020  1.090
 9XX  C25  H33  single  0.970  0.020  1.090
 9XX  C26  H34  single  0.970  0.020  1.090
 9XX  C26  H35  single  0.970  0.020  1.090
 9XX  C27  H36  single  0.970  0.020  1.090
 9XX  C28  H37  single  0.970  0.020  1.090
 9XX  C28  H38  single  0.970  0.020  1.090
 9XX  C29  H39  single  0.970  0.020  1.090
 9XX  C29  H40  single  0.970  0.020  1.090
 9XX  C30  H41  single  0.970  0.020  1.090
 9XX  C30  H42  single  0.970  0.020  1.090
 9XX  C36  H44  single  0.970  0.020  1.090
 9XX  C36  H45  single  0.970  0.020  1.090
 9XX  C36  H46  single  0.970  0.020  1.090
 9XX  C37  H47  single  0.970  0.020  1.090
 9XX  C37  H48  single  0.970  0.020  1.090
 9XX  C37  H49  single  0.970  0.020  1.090
 9XX  C5   H50  single  0.970  0.020  1.090
 9XX  C5   H51  single  0.970  0.020  1.090
 9XX  C9   H53  single  0.970  0.020  1.090
 9XX  C9   H54  single  0.970  0.020  1.090
 9XX  C5   C4   single  1.523  0.020  1.523
 9XX  C4   C3   single  1.524  0.020  1.524
 9XX  C3   C2   single  1.523  0.020  1.523
 9XX  C2   C1   single  1.524  0.020  1.524
 9XX  C30  C31  single  1.523  0.020  1.523
 9XX  C31  C32  single  1.524  0.020  1.524
 9XX  C32  C33  single  1.523  0.020  1.523
 9XX  C33  C34  single  1.524  0.020  1.524
 9XX  C34  C35  single  1.522  0.020  1.522
 9XX  C4   H43  single  0.970  0.020  1.090
 9XX  C4   H52  single  0.970  0.020  1.090
 9XX  C3   H55  single  0.970  0.020  1.090
 9XX  C3   H56  single  0.970  0.020  1.090
 9XX  C2   H57  single  0.970  0.020  1.090
 9XX  C2   H58  single  0.970  0.020  1.090
 9XX  C1   H59  single  0.970  0.020  1.090
 9XX  C1   H60  single  0.970  0.020  1.090
 9XX  C31  H62  single  0.970  0.020  1.090
 9XX  C31  H63  single  0.970  0.020  1.090
 9XX  C32  H64  single  0.970  0.020  1.090
 9XX  C32  H65  single  0.970  0.020  1.090
 9XX  C33  H66  single  0.970  0.020  1.090
 9XX  C33  H67  single  0.970  0.020  1.090
 9XX  C34  H68  single  0.970  0.020  1.090
 9XX  C34  H69  single  0.970  0.020  1.090
 9XX  C35  H70  single  0.970  0.020  1.090
 9XX  C35  H71  single  0.970  0.020  1.090
 9XX  C35  H72  single  0.970  0.020  1.090
 9XX  C1   C    single  1.522  0.020  1.522
 9XX  C    H61  single  0.970  0.020  1.090
 9XX  C    H73  single  0.970  0.020  1.090
 9XX  C    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
 9XX  H2   C21  H1   106.10  3.000
 9XX  H2   C21  C22  109.54  3.000
 9XX  H1   C21  C22  109.60  3.000
 9XX  H2   C21  C20  109.53  3.000
 9XX  H1   C21  C20  109.94  3.000
 9XX  C22  C21  C20  111.96  3.000
 9XX  H4   C23  H3   106.04  3.000
 9XX  H4   C23  C24  109.43  3.000
 9XX  H3   C23  C24  109.65  3.000
 9XX  H4   C23  C22  109.44  3.000
 9XX  H3   C23  C22  109.73  3.000
 9XX  C24  C23  C22  112.36  3.000
 9XX  H6   C6   H5   105.97  3.000
 9XX  H6   C6   C5   109.41  3.000
 9XX  H5   C6   C5   109.35  3.000
 9XX  H6   C6   C7   109.46  3.000
 9XX  H5   C6   C7   109.40  3.000
 9XX  C5   C6   C7   113.00  3.000
 9XX  H8   C7   H7   105.87  3.000
 9XX  H8   C7   C8   109.22  3.000
 9XX  H7   C7   C8   109.22  3.000
 9XX  H8   C7   C6   109.27  3.000
 9XX  H7   C7   C6   109.27  3.000
 9XX  C8   C7   C6   113.69  3.000
 9XX  H10  C8   H9   105.99  3.000
 9XX  H10  C8   C9   109.44  3.000
 9XX  H9   C8   C9   109.52  3.000
 9XX  H10  C8   C7   109.37  3.000
 9XX  H9   C8   C7   109.45  3.000
 9XX  C9   C8   C7   112.85  3.000
 9XX  H12  C11  H11  105.86  3.000
 9XX  H12  C11  C12  109.19  3.000
 9XX  H11  C11  C12  109.07  3.000
 9XX  H12  C11  C10  109.29  3.000
 9XX  H11  C11  C10  109.20  3.000
 9XX  C12  C11  C10  113.92  3.000
 9XX  H14  C13  H13  106.27  3.000
 9XX  H14  C13  C12  109.07  3.000
 9XX  H13  C13  C12  109.34  3.000
 9XX  H14  C13  C14  109.58  3.000
 9XX  H13  C13  C14  109.71  3.000
 9XX  C12  C13  C14  112.67  3.000
 9XX  H16  C14  H15  105.41  3.000
 9XX  H16  C14  C15  108.09  3.000
 9XX  H15  C14  C15  108.55  3.000
 9XX  H16  C14  C13  110.57  3.000
 9XX  H15  C14  C13  110.74  3.000
 9XX  C15  C14  C13  113.15  3.000
 9XX  O6   C15  O    122.94  3.000
 9XX  O    C15  C14  111.88  3.000
 9XX  O6   C15  C14  125.17  3.000
 9XX  H18  C16  H17  107.89  3.000
 9XX  H18  C16  O    110.40  3.000
 9XX  H17  C16  O    110.51  3.000
 9XX  H18  C16  C17  108.21  3.000
 9XX  H17  C16  C17  110.44  3.000
 9XX  O    C16  C17  109.34  3.000
 9XX  H19  C17  O1   109.39  3.000
 9XX  H19  C17  C37  109.51  3.000
 9XX  O1   C17  C37  110.46  3.000
 9XX  H19  C17  C16  105.87  3.000
 9XX  C37  C17  C16  114.03  3.000
 9XX  O1   C17  C16  107.41  3.000
 9XX  C16  O    C15  117.37  3.000
 9XX  H21  C10  H20  106.02  3.000
 9XX  H21  C10  C9   109.50  3.000
 9XX  H20  C10  C9   109.39  3.000
 9XX  H21  C10  C11  109.61  3.000
 9XX  H20  C10  C11  109.46  3.000
 9XX  C9   C10  C11  112.65  3.000
 9XX  H23  C12  H22  106.09  3.000
 9XX  H23  C12  C13  109.57  3.000
 9XX  H22  C12  C13  109.90  3.000
 9XX  H23  C12  C11  109.43  3.000
 9XX  H22  C12  C11  109.58  3.000
 9XX  C13  C12  C11  112.09  3.000
 9XX  O2   C18  O1   123.48  3.000
 9XX  O2   C18  C19  124.66  3.000
 9XX  O1   C18  C19  111.86  3.000
 9XX  H25  C19  H24  105.65  3.000
 9XX  H25  C19  C20  110.23  3.000
 9XX  H24  C19  C20  110.94  3.000
 9XX  H25  C19  C18  107.34  3.000
 9XX  H24  C19  C18  109.38  3.000
 9XX  C20  C19  C18  112.99  3.000
 9XX  H27  C20  H26  106.29  3.000
 9XX  H27  C20  C19  109.82  3.000
 9XX  H26  C20  C19  109.37  3.000
 9XX  H27  C20  C21  109.07  3.000
 9XX  H26  C20  C21  109.33  3.000
 9XX  C19  C20  C21  112.76  3.000
 9XX  H29  C22  H28  105.82  3.000
 9XX  H29  C22  C23  109.35  3.000
 9XX  H28  C22  C23  109.02  3.000
 9XX  H29  C22  C21  109.05  3.000
 9XX  H28  C22  C21  109.14  3.000
 9XX  C23  C22  C21  114.14  3.000
 9XX  H31  C24  H30  105.78  3.000
 9XX  H31  C24  C25  109.40  3.000
 9XX  H30  C24  C25  108.93  3.000
 9XX  H31  C24  C23  109.15  3.000
 9XX  H30  C24  C23  109.04  3.000
 9XX  C25  C24  C23  114.20  3.000
 9XX  H33  C25  H32  106.13  3.000
 9XX  H33  C25  C26  110.35  3.000
 9XX  H32  C25  C26  109.64  3.000
 9XX  H33  C25  C24  108.95  3.000
 9XX  H32  C25  C24  109.72  3.000
 9XX  C26  C25  C24  111.88  3.000
 9XX  H35  C26  H34  105.66  3.000
 9XX  H35  C26  C27  108.43  3.000
 9XX  H34  C26  C27  108.69  3.000
 9XX  H35  C26  C25  108.43  3.000
 9XX  H34  C26  C25  109.04  3.000
 9XX  C27  C26  C25  116.09  3.000
 9XX  H36  C27  C36  108.30  3.000
 9XX  H36  C27  C28  107.91  3.000
 9XX  C36  C27  C28  111.70  3.000
 9XX  H36  C27  C26  108.03  3.000
 9XX  C28  C27  C26  109.05  3.000
 9XX  C36  C27  C26  111.72  3.000
 9XX  H38  C28  H37  105.79  3.000
 9XX  H38  C28  C29  108.51  3.000
 9XX  H37  C28  C29  109.17  3.000
 9XX  H38  C28  C27  108.35  3.000
 9XX  H37  C28  C27  108.68  3.000
 9XX  C29  C28  C27  115.87  3.000
 9XX  H40  C29  H39  106.11  3.000
 9XX  H40  C29  C30  108.81  3.000
 9XX  H39  C29  C30  109.50  3.000
 9XX  H40  C29  C28  110.24  3.000
 9XX  H39  C29  C28  109.61  3.000
 9XX  C30  C29  C28  112.38  3.000
 9XX  C31  C30  H42  109.31  3.000
 9XX  C31  C30  H41  109.24  3.000
 9XX  H42  C30  H41  105.90  3.000
 9XX  C31  C30  C29  113.68  3.000
 9XX  H42  C30  C29  109.36  3.000
 9XX  H41  C30  C29  109.06  3.000
 9XX  H46  C36  H45  107.02  3.000
 9XX  H46  C36  H44  107.67  3.000
 9XX  H45  C36  H44  107.43  3.000
 9XX  H46  C36  C27  112.05  3.000
 9XX  H45  C36  C27  111.88  3.000
 9XX  H44  C36  C27  110.55  3.000
 9XX  H49  C37  H48  107.56  3.000
 9XX  H49  C37  H47  108.37  3.000
 9XX  H48  C37  H47  108.22  3.000
 9XX  H49  C37  C17  110.86  3.000
 9XX  H48  C37  C17  109.78  3.000
 9XX  H47  C37  C17  111.90  3.000
 9XX  C4   C5   H51  109.30  3.000
 9XX  C4   C5   H50  109.30  3.000
 9XX  H51  C5   H50  105.89  3.000
 9XX  C4   C5   C6   113.54  3.000
 9XX  H51  C5   C6   109.26  3.000
 9XX  H50  C5   C6   109.26  3.000
 9XX  H54  C9   H53  105.85  3.000
 9XX  H54  C9   C10  109.19  3.000
 9XX  H53  C9   C10  109.15  3.000
 9XX  H54  C9   C8   109.27  3.000
 9XX  H53  C9   C8   109.24  3.000
 9XX  C10  C9   C8   113.83  3.000
 9XX  C18  O1   C17  118.54  3.000
 9XX  H52  C4   H43  105.95  3.000
 9XX  H52  C4   C3   109.38  3.000
 9XX  H43  C4   C3   109.33  3.000
 9XX  H52  C4   C5   109.42  3.000
 9XX  H43  C4   C5   109.37  3.000
 9XX  C3   C4   C5   113.14  3.000
 9XX  H56  C3   H55  105.92  3.000
 9XX  H56  C3   C2   109.35  3.000
 9XX  H55  C3   C2   109.33  3.000
 9XX  H56  C3   C4   109.30  3.000
 9XX  H55  C3   C4   109.29  3.000
 9XX  C2   C3   C4   113.38  3.000
 9XX  H58  C2   H57  105.92  3.000
 9XX  H58  C2   C1   109.30  3.000
 9XX  H57  C2   C1   109.23  3.000
 9XX  H58  C2   C3   109.41  3.000
 9XX  H57  C2   C3   109.36  3.000
 9XX  C1   C2   C3   113.35  3.000
 9XX  C    C1   H60  109.66  3.000
 9XX  C    C1   H59  109.63  3.000
 9XX  H60  C1   H59  105.99  3.000
 9XX  C    C1   C2   112.80  3.000
 9XX  H60  C1   C2   109.26  3.000
 9XX  H59  C1   C2   109.26  3.000
 9XX  H63  C31  H62  105.99  3.000
 9XX  H63  C31  C32  109.32  3.000
 9XX  H62  C31  C32  109.37  3.000
 9XX  H63  C31  C30  109.33  3.000
 9XX  H62  C31  C30  109.51  3.000
 9XX  C32  C31  C30  113.07  3.000
 9XX  H65  C32  H64  105.92  3.000
 9XX  H65  C32  C33  109.28  3.000
 9XX  H64  C32  C33  109.34  3.000
 9XX  H65  C32  C31  109.27  3.000
 9XX  H64  C32  C31  109.22  3.000
 9XX  C33  C32  C31  113.53  3.000
 9XX  H67  C33  H66  105.95  3.000
 9XX  H67  C33  C34  109.29  3.000
 9XX  H66  C33  C34  109.27  3.000
 9XX  H67  C33  C32  109.37  3.000
 9XX  H66  C33  C32  109.44  3.000
 9XX  C34  C33  C32  113.26  3.000
 9XX  H69  C34  H68  105.98  3.000
 9XX  H69  C34  C35  109.47  3.000
 9XX  H68  C34  C35  109.62  3.000
 9XX  H69  C34  C33  109.25  3.000
 9XX  H68  C34  C33  109.25  3.000
 9XX  C35  C34  C33  113.03  3.000
 9XX  H72  C35  H71  107.58  3.000
 9XX  H72  C35  H70  107.57  3.000
 9XX  H71  C35  H70  107.44  3.000
 9XX  H72  C35  C34  111.61  3.000
 9XX  H71  C35  C34  111.27  3.000
 9XX  H70  C35  C34  111.16  3.000
 9XX  H74  C    H73  107.68  3.000
 9XX  H74  C    H61  107.63  3.000
 9XX  H73  C    H61  107.43  3.000
 9XX  H74  C    C1   111.74  3.000
 9XX  H73  C    C1   111.10  3.000
 9XX  H61  C    C1   111.07  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
 9XX  Var_01  C24  C23  C22  C21  -179.65  30.0  1
 9XX  Var_02  C18  C19  C20  C21  -177.63  30.0  3
 9XX  Var_03  C26  C25  C24  C23   179.44  30.0  1
 9XX  Var_04  C20  C21  C22  C23  -177.39  30.0  3
 9XX  Var_05  C3   C4   C5   C6   -179.88  30.0  3
 9XX  Var_06  C9   C8   C7   C6    179.85  30.0  1
 9XX  Var_07  C4   C5   C6   C7    179.92  30.0  1
 9XX  Var_08  C10  C9   C8   C7   -179.68  30.0  3
 9XX  Var_09  C5   C6   C7   C8   -179.84  30.0  1
 9XX  Var_10  C11  C10  C9   C8    179.62  30.0  3
 9XX  Var_11  C14  C13  C12  C11  -179.16  30.0  3
 9XX  Var_12  C10  C11  C12  C13   178.98  30.0  1
 9XX  Var_13  O6   C15  C14  C13     0.97  30.0  3
 9XX  Var_14  C12  C13  C14  C15   177.25  30.0  1
 9XX  Var_15  C17  C16  O    C15  -175.03  30.0  3
 9XX  Var_16  C19  C18  O1   C17  -178.87  30.0  2
 9XX  Var_17  C9   C10  C11  C12  -179.48  30.0  1
 9XX  Var_18  C22  C21  C20  C19  -178.40  30.0  1
 9XX  Var_19  O1   C18  C19  C20  -162.31  30.0  3
 9XX  Var_20  C25  C24  C23  C22  -177.58  30.0  1
 9XX  Var_21  C27  C26  C25  C24   177.82  30.0  1
 9XX  Var_22  C30  C29  C28  C27  -177.36  30.0  3
 9XX  Var_23  C31  C30  C29  C28  -178.99  30.0  1
 9XX  Var_24  C32  C31  C30  C29   179.14  30.0  3
 9XX  Var_25  C33  C32  C31  C30  -179.72  30.0  3
 9XX  Var_26  C2   C3   C4   C5    179.92  30.0  3
 9XX  Var_27  C1   C2   C3   C4   -179.77  30.0  3
 9XX  Var_28  C    C1   C2   C3    179.97  30.0  3
 9XX  Var_29  C34  C33  C32  C31  -179.95  30.0  3
 9XX  Var_30  C35  C34  C33  C32   179.98  30.0  3
 9XX  Var_31  H61  C    C1   C2    -59.27  30.0  3
 9XX  Var_32  H70  C35  C34  C33   -58.84  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
 9XX  chir_01  C17  O1   C16  C37  positiv
 9XX  chir_02  C27  C36  C28  C26  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
 9XX  plan-1  C14  0.020
 9XX  plan-1  C15  0.020
 9XX  plan-1  O    0.020
 9XX  plan-1  O6   0.020
 9XX  plan-2  C18  0.020
 9XX  plan-2  C19  0.020
 9XX  plan-2  O1   0.020
 9XX  plan-2  O2   0.020

