# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May 13 07:08:13 2020
#   Inital geometry file: a 253 line input string
#   Ligand name: (2S)-1-hydroxy-3-(tetradecanoyloxy)propan-2-yl docosanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=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
 L44  L44  '(2S)-1-hydroxy-3-(tetradecanoyloxy)propan-2-yl docosanoate'  ligand  120  44  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_L44
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
 L44  C1   C  CH2   0  -0.175   -4.7791   6.2679  -1.3182
 L44  O1   O  OH1   0  -0.658   -5.0699   5.1262  -2.0813
 L44  C2   C  CH1   0  -0.051   -4.5044   5.8969   0.1292
 L44  O2   O  O2    0  -0.465   -3.4999   4.8815   0.2293
 L44  C3   C  CH2   0  -0.193   -5.6999   5.4211   0.9227
 L44  O3   O  O2    0  -0.447   -6.2053   4.2093   0.3712
 L44  C4   C  C     0   0.609   -7.3185   3.7148   0.9006
 L44  O4   O  O     0  -0.456   -7.8966   4.2345   1.8231
 L44  C5   C  CH2   0  -0.583   -7.7507   2.4516   0.2067
 L44  C6   C  CH2   0  -0.417   -9.0650   1.8962   0.7302
 L44  C7   C  CH2   0  -0.416   -9.4991   0.6360  -0.0090
 L44  C8   C  CH2   0  -0.412  -10.8187   0.0835   0.5131
 L44  C9   C  CH2   0  -0.412  -11.2864  -1.1736  -0.2106
 L44  C10  C  CH2   0  -0.411  -12.6040  -1.7120   0.3320
 L44  C11  C  CH2   0  -0.412  -13.0909  -2.9708  -0.3760
 L44  C12  C  CH2   0  -0.411  -14.4037  -3.4993   0.1882
 L44  C13  C  CH2   0  -0.412  -14.8993  -4.7662  -0.4986
 L44  C14  C  CH2   0  -0.411  -16.2057  -5.2897   0.0848
 L44  C15  C  CH2   0  -0.406  -16.7086  -6.5602  -0.5896
 L44  C16  C  CH2   0  -0.419  -18.0068  -7.0853   0.0114
 L44  C17  C  CH3   0  -0.662  -18.5055  -8.3576  -0.6603
 L44  C18  C  C     0   0.610   -2.2165   5.2278   0.1649
 L44  O18  O  O     0  -0.451   -1.8391   6.3586  -0.0126
 L44  C19  C  CH2   0  -0.584   -1.3189   4.0381   0.3676
 L44  C20  C  CH2   0  -0.418    0.1406   4.3093   0.0418
 L44  C21  C  CH2   0  -0.416    1.0194   3.0961   0.3193
 L44  C22  C  CH2   0  -0.413    2.4843   3.3378  -0.0187
 L44  C23  C  CH2   0  -0.412    3.3762   2.1400   0.2827
 L44  C24  C  CH2   0  -0.412    4.8397   2.3784  -0.0653
 L44  C25  C  CH2   0  -0.412    5.7355   1.1853   0.2430
 L44  C26  C  CH2   0  -0.412    7.1982   1.4237  -0.1087
 L44  C27  C  CH2   0  -0.412    8.0950   0.2320   0.2026
 L44  C28  C  CH2   0  -0.412    9.5576   0.4694  -0.1503
 L44  C29  C  CH2   0  -0.412   10.4539  -0.7223   0.1620
 L44  C30  C  CH2   0  -0.412   11.9169  -0.4860  -0.1900
 L44  C31  C  CH2   0  -0.412   12.8119  -1.6780   0.1251
 L44  C32  C  CH2   0  -0.412   14.2756  -1.4439  -0.2251
 L44  C33  C  CH2   0  -0.412   15.1682  -2.6373   0.0918
 L44  C34  C  CH2   0  -0.412   16.6331  -2.4059  -0.2549
 L44  C35  C  CH2   0  -0.411   17.5230  -3.6001   0.0666
 L44  C36  C  CH2   0  -0.411   18.9890  -3.3715  -0.2779
 L44  C37  C  CH2   0  -0.406   19.8761  -4.5675   0.0438
 L44  C38  C  CH2   0  -0.419   21.3428  -4.3438  -0.3018
 L44  C39  C  CH3   0  -0.662   22.2175  -5.5466   0.0236
 L44  H1   H  HCH2  0   0.222   -3.9051   6.8003  -1.7090
 L44  H2   H  HCH2  0   0.208   -5.6063   6.9909  -1.3115
 L44  H3   H  HOH1  0   0.457   -5.0792   5.3902  -3.0055
 L44  H4   H  HCH1  0   0.270   -4.1716   6.8120   0.6299
 L44  H5   H  HCH2  0   0.255   -5.4093   5.2697   1.9656
 L44  H6   H  HCH2  0   0.246   -6.4609   6.2047   0.9007
 L44  H9   H  HCH2  0   0.271   -7.8173   2.6580  -0.8660
 L44  H10  H  HCH2  0   0.274   -6.9500   1.7122   0.3122
 L44  H11  H  HCH2  0   0.224   -8.9743   1.6756   1.7972
 L44  H12  H  HCH2  0   0.224   -9.8480   2.6542   0.6392
 L44  H13  H  HCH2  0   0.212   -9.5917   0.8531  -1.0786
 L44  H14  H  HCH2  0   0.212   -8.7208  -0.1299   0.0793
 L44  H15  H  HCH2  0   0.208  -10.7208  -0.1321   1.5828
 L44  H16  H  HCH2  0   0.209  -11.5912   0.8562   0.4310
 L44  H17  H  HCH2  0   0.207  -11.3922  -0.9599  -1.2799
 L44  H18  H  HCH2  0   0.207  -10.5157  -1.9485  -0.1316
 L44  H19  H  HCH2  0   0.206  -12.4939  -1.9207   1.4021
 L44  H20  H  HCH2  0   0.207  -13.3718  -0.9339   0.2551
 L44  H21  H  HCH2  0   0.206  -13.2109  -2.7638  -1.4451
 L44  H22  H  HCH2  0   0.206  -12.3240  -3.7494  -0.3032
 L44  H23  H  HCH2  0   0.205  -14.2818  -3.6943   1.2596
 L44  H24  H  HCH2  0   0.206  -15.1708  -2.7207   0.1102
 L44  H25  H  HCH2  0   0.206  -15.0306  -4.5725  -1.5690
 L44  H26  H  HCH2  0   0.206  -14.1310  -5.5441  -0.4250
 L44  H27  H  HCH2  0   0.205  -16.0715  -5.4785   1.1558
 L44  H28  H  HCH2  0   0.206  -16.9734  -4.5112   0.0107
 L44  H29  H  HCH2  0   0.205  -16.8543  -6.3715  -1.6591
 L44  H30  H  HCH2  0   0.205  -15.9385  -7.3371  -0.5227
 L44  H31  H  HCH2  0   0.209  -17.8590  -7.2720   1.0797
 L44  H32  H  HCH2  0   0.210  -18.7760  -6.3095  -0.0554
 L44  H33  H  HCH3  0   0.215  -17.7629  -9.1551  -0.5934
 L44  H34  H  HCH3  0   0.225  -19.4229  -8.7210  -0.1959
 L44  H35  H  HCH3  0   0.215  -18.7145  -8.1920  -1.7189
 L44  H36  H  HCH2  0   0.277   -1.4220   3.7287   1.4140
 L44  H37  H  HCH2  0   0.269   -1.6995   3.1996  -0.2222
 L44  H38  H  HCH2  0   0.225    0.2376   4.5957  -1.0094
 L44  H39  H  HCH2  0   0.225    0.5017   5.1585   0.6274
 L44  H40  H  HCH2  0   0.212    0.9303   2.8180   1.3752
 L44  H41  H  HCH2  0   0.212    0.6514   2.2365  -0.2517
 L44  H42  H  HCH2  0   0.209    2.5735   3.5994  -1.0788
 L44  H43  H  HCH2  0   0.208    2.8472   4.2087   0.5385
 L44  H44  H  HCH2  0   0.207    3.2922   1.8847   1.3449
 L44  H45  H  HCH2  0   0.207    3.0094   1.2659  -0.2673
 L44  H46  H  HCH2  0   0.206    4.9236   2.6295  -1.1286
 L44  H47  H  HCH2  0   0.206    5.2047   3.2558   0.4808
 L44  H48  H  HCH2  0   0.206    5.6540   0.9365   1.3070
 L44  H49  H  HCH2  0   0.206    5.3698   0.3065  -0.3003
 L44  H50  H  HCH2  0   0.206    7.2799   1.6705  -1.1732
 L44  H51  H  HCH2  0   0.206    7.5634   2.3036   0.4330
 L44  H52  H  HCH2  0   0.206    8.0140  -0.0138   1.2674
 L44  H53  H  HCH2  0   0.206    7.7290  -0.6483  -0.3379
 L44  H54  H  HCH2  0   0.206    9.6389   0.7150  -1.2151
 L44  H55  H  HCH2  0   0.206    9.9233   1.3497   0.3905
 L44  H56  H  HCH2  0   0.206   10.3720  -0.9677   1.2269
 L44  H57  H  HCH2  0   0.206   10.0882  -1.6028  -0.3786
 L44  H58  H  HCH2  0   0.206   11.9990  -0.2425  -1.2552
 L44  H59  H  HCH2  0   0.206   12.2827   0.3951   0.3493
 L44  H60  H  HCH2  0   0.206   12.7283  -1.9219   1.1902
 L44  H61  H  HCH2  0   0.206   12.4459  -2.5587  -0.4147
 L44  H62  H  HCH2  0   0.206   14.3596  -1.2007  -1.2902
 L44  H63  H  HCH2  0   0.206   14.6423  -0.5635   0.3146
 L44  H64  H  HCH2  0   0.206   15.0814  -2.8815   1.1566
 L44  H65  H  HCH2  0   0.206   14.8020  -3.5174  -0.4489
 L44  H66  H  HCH2  0   0.206   16.7203  -2.1648  -1.3203
 L44  H67  H  HCH2  0   0.206   16.9996  -1.5249   0.2843
 L44  H68  H  HCH2  0   0.206   17.4344  -3.8414   1.1318
 L44  H69  H  HCH2  0   0.206   17.1563  -4.4808  -0.4729
 L44  H70  H  HCH2  0   0.206   19.0782  -3.1298  -1.3430
 L44  H71  H  HCH2  0   0.206   19.3561  -2.4914   0.2623
 L44  H72  H  HCH2  0   0.205   19.7881  -4.8088   1.1091
 L44  H73  H  HCH2  0   0.205   19.5077  -5.4481  -0.4948
 L44  H74  H  HCH2  0   0.210   21.4307  -4.1042  -1.3662
 L44  H75  H  HCH2  0   0.210   21.7117  -3.4651   0.2366
 L44  H76  H  HCH3  0   0.215   21.8825  -6.4344  -0.5167
 L44  H77  H  HCH3  0   0.225   23.2600  -5.3709  -0.2446
 L44  H78  H  HCH3  0   0.215   22.1853  -5.7809   1.0894

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
 L44  C37  C36  single  1.523  0.020  1.523
 L44  C37  C38  single  1.523  0.020  1.523
 L44  C35  C36  single  1.523  0.020  1.523
 L44  C35  C34  single  1.524  0.020  1.524
 L44  C33  C34  single  1.523  0.020  1.523
 L44  C33  C32  single  1.524  0.020  1.524
 L44  C39  C38  single  1.522  0.020  1.522
 L44  C31  C32  single  1.523  0.020  1.523
 L44  C31  C30  single  1.524  0.020  1.524
 L44  C29  C30  single  1.523  0.020  1.523
 L44  C29  C28  single  1.524  0.020  1.524
 L44  C27  C28  single  1.523  0.020  1.523
 L44  C27  C26  single  1.524  0.020  1.524
 L44  C25  C26  single  1.523  0.020  1.523
 L44  C25  C24  single  1.524  0.020  1.524
 L44  C23  C24  single  1.523  0.020  1.523
 L44  C23  C22  single  1.523  0.020  1.523
 L44  C21  C22  single  1.523  0.020  1.523
 L44  C21  C20  single  1.523  0.020  1.523
 L44  C20  C19  single  1.520  0.020  1.520
 L44  C19  C18  single  1.504  0.020  1.504
 L44  O1   C1   single  1.404  0.020  1.404
 L44  C18  O2   single  1.331  0.020  1.331
 L44  C18  O18  double  1.205  0.020  1.205
 L44  C1   C2   single  1.519  0.020  1.519
 L44  O2   C2   single  1.432  0.020  1.432
 L44  C2   C3   single  1.512  0.020  1.512
 L44  C3   O3   single  1.424  0.020  1.424
 L44  O3   C4   single  1.328  0.020  1.328
 L44  O4   C4   double  1.206  0.020  1.206
 L44  C4   C5   single  1.505  0.020  1.505
 L44  C5   C6   single  1.520  0.020  1.520
 L44  C6   C7   single  1.524  0.020  1.524
 L44  C7   C8   single  1.523  0.020  1.523
 L44  C8   C9   single  1.524  0.020  1.524
 L44  C9   C10  single  1.523  0.020  1.523
 L44  C10  C11  single  1.524  0.020  1.524
 L44  C17  C16  single  1.523  0.020  1.523
 L44  C11  C12  single  1.523  0.020  1.523
 L44  C16  C15  single  1.524  0.020  1.524
 L44  C12  C13  single  1.524  0.020  1.524
 L44  C15  C14  single  1.524  0.020  1.524
 L44  C14  C13  single  1.524  0.020  1.524
 L44  C1   H1   single  0.970  0.020  1.090
 L44  C1   H2   single  0.970  0.020  1.090
 L44  O1   H3   single  0.850  0.020  0.980
 L44  C2   H4   single  0.970  0.020  1.090
 L44  C3   H5   single  0.970  0.020  1.090
 L44  C3   H6   single  0.970  0.020  1.090
 L44  C5   H9   single  0.970  0.020  1.090
 L44  C5   H10  single  0.970  0.020  1.090
 L44  C6   H11  single  0.970  0.020  1.090
 L44  C6   H12  single  0.970  0.020  1.090
 L44  C7   H13  single  0.970  0.020  1.090
 L44  C7   H14  single  0.970  0.020  1.090
 L44  C8   H15  single  0.970  0.020  1.090
 L44  C8   H16  single  0.970  0.020  1.090
 L44  C9   H17  single  0.970  0.020  1.090
 L44  C9   H18  single  0.970  0.020  1.090
 L44  C10  H19  single  0.970  0.020  1.090
 L44  C10  H20  single  0.970  0.020  1.090
 L44  C11  H21  single  0.970  0.020  1.090
 L44  C11  H22  single  0.970  0.020  1.090
 L44  C12  H23  single  0.970  0.020  1.090
 L44  C12  H24  single  0.970  0.020  1.090
 L44  C13  H25  single  0.970  0.020  1.090
 L44  C13  H26  single  0.970  0.020  1.090
 L44  C14  H27  single  0.970  0.020  1.090
 L44  C14  H28  single  0.970  0.020  1.090
 L44  C15  H29  single  0.970  0.020  1.090
 L44  C15  H30  single  0.970  0.020  1.090
 L44  C16  H31  single  0.970  0.020  1.090
 L44  C16  H32  single  0.970  0.020  1.090
 L44  C17  H33  single  0.970  0.020  1.090
 L44  C17  H34  single  0.970  0.020  1.090
 L44  C17  H35  single  0.970  0.020  1.090
 L44  C19  H36  single  0.970  0.020  1.090
 L44  C19  H37  single  0.970  0.020  1.090
 L44  C20  H38  single  0.970  0.020  1.090
 L44  C20  H39  single  0.970  0.020  1.090
 L44  C21  H40  single  0.970  0.020  1.090
 L44  C21  H41  single  0.970  0.020  1.090
 L44  C22  H42  single  0.970  0.020  1.090
 L44  C22  H43  single  0.970  0.020  1.090
 L44  C23  H44  single  0.970  0.020  1.090
 L44  C23  H45  single  0.970  0.020  1.090
 L44  C24  H46  single  0.970  0.020  1.090
 L44  C24  H47  single  0.970  0.020  1.090
 L44  C25  H48  single  0.970  0.020  1.090
 L44  C25  H49  single  0.970  0.020  1.090
 L44  C26  H50  single  0.970  0.020  1.090
 L44  C26  H51  single  0.970  0.020  1.090
 L44  C27  H52  single  0.970  0.020  1.090
 L44  C27  H53  single  0.970  0.020  1.090
 L44  C28  H54  single  0.970  0.020  1.090
 L44  C28  H55  single  0.970  0.020  1.090
 L44  C29  H56  single  0.970  0.020  1.090
 L44  C29  H57  single  0.970  0.020  1.090
 L44  C30  H58  single  0.970  0.020  1.090
 L44  C30  H59  single  0.970  0.020  1.090
 L44  C31  H60  single  0.970  0.020  1.090
 L44  C31  H61  single  0.970  0.020  1.090
 L44  C32  H62  single  0.970  0.020  1.090
 L44  C32  H63  single  0.970  0.020  1.090
 L44  C33  H64  single  0.970  0.020  1.090
 L44  C33  H65  single  0.970  0.020  1.090
 L44  C34  H66  single  0.970  0.020  1.090
 L44  C34  H67  single  0.970  0.020  1.090
 L44  C35  H68  single  0.970  0.020  1.090
 L44  C35  H69  single  0.970  0.020  1.090
 L44  C36  H70  single  0.970  0.020  1.090
 L44  C36  H71  single  0.970  0.020  1.090
 L44  C37  H72  single  0.970  0.020  1.090
 L44  C37  H73  single  0.970  0.020  1.090
 L44  C38  H74  single  0.970  0.020  1.090
 L44  C38  H75  single  0.970  0.020  1.090
 L44  C39  H76  single  0.970  0.020  1.090
 L44  C39  H77  single  0.970  0.020  1.090
 L44  C39  H78  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
 L44  H2   C1   H1   106.44  3.000
 L44  H2   C1   C2   106.92  3.000
 L44  H1   C1   C2   108.32  3.000
 L44  H2   C1   O1   112.49  3.000
 L44  H1   C1   O1   111.51  3.000
 L44  C2   C1   O1   110.90  3.000
 L44  H3   O1   C1   107.54  3.000
 L44  H4   C2   C3   105.27  3.000
 L44  H4   C2   O2   110.33  3.000
 L44  C3   C2   O2   107.15  3.000
 L44  H4   C2   C1   106.65  3.000
 L44  C3   C2   C1   115.72  3.000
 L44  O2   C2   C1   111.51  3.000
 L44  C18  O2   C2   119.25  3.000
 L44  H6   C3   H5   107.68  3.000
 L44  H6   C3   O3   110.81  3.000
 L44  H5   C3   O3   110.23  3.000
 L44  H6   C3   C2   108.34  3.000
 L44  H5   C3   C2   109.52  3.000
 L44  O3   C3   C2   110.20  3.000
 L44  C4   O3   C3   117.38  3.000
 L44  C5   C4   O4   125.22  3.000
 L44  C5   C4   O3   111.69  3.000
 L44  O4   C4   O3   123.09  3.000
 L44  H10  C5   H9   105.45  3.000
 L44  H10  C5   C6   110.63  3.000
 L44  H9   C5   C6   110.73  3.000
 L44  H10  C5   C4   108.21  3.000
 L44  H9   C5   C4   108.13  3.000
 L44  C6   C5   C4   113.35  3.000
 L44  H12  C6   H11  106.29  3.000
 L44  H12  C6   C7   109.20  3.000
 L44  H11  C6   C7   109.27  3.000
 L44  H12  C6   C5   109.71  3.000
 L44  H11  C6   C5   109.77  3.000
 L44  C7   C6   C5   112.42  3.000
 L44  H14  C7   H13  106.10  3.000
 L44  H14  C7   C8   109.53  3.000
 L44  H13  C7   C8   109.48  3.000
 L44  H14  C7   C6   109.67  3.000
 L44  H13  C7   C6   109.50  3.000
 L44  C8   C7   C6   112.37  3.000
 L44  H16  C8   H15  105.96  3.000
 L44  H16  C8   C9   109.25  3.000
 L44  H15  C8   C9   109.19  3.000
 L44  H16  C8   C7   109.23  3.000
 L44  H15  C8   C7   109.19  3.000
 L44  C9   C8   C7   113.73  3.000
 L44  H18  C9   H17  106.04  3.000
 L44  H18  C9   C10  109.43  3.000
 L44  H17  C9   C10  109.45  3.000
 L44  H18  C9   C8   109.47  3.000
 L44  H17  C9   C8   109.40  3.000
 L44  C10  C9   C8   112.82  3.000
 L44  H20  C10  H19  105.92  3.000
 L44  H20  C10  C11  109.26  3.000
 L44  H19  C10  C11  109.18  3.000
 L44  H20  C10  C9   109.27  3.000
 L44  H19  C10  C9   109.16  3.000
 L44  C11  C10  C9   113.75  3.000
 L44  H22  C11  H21  106.01  3.000
 L44  H22  C11  C12  109.39  3.000
 L44  H21  C11  C12  109.43  3.000
 L44  H22  C11  C10  109.42  3.000
 L44  H21  C11  C10  109.41  3.000
 L44  C12  C11  C10  112.94  3.000
 L44  H24  C12  H23  105.90  3.000
 L44  H24  C12  C13  109.32  3.000
 L44  H23  C12  C13  109.20  3.000
 L44  H24  C12  C11  109.29  3.000
 L44  H23  C12  C11  109.15  3.000
 L44  C13  C12  C11  113.69  3.000
 L44  H26  C13  H25  105.98  3.000
 L44  H26  C13  C14  109.36  3.000
 L44  H25  C13  C14  109.39  3.000
 L44  H26  C13  C12  109.38  3.000
 L44  H25  C13  C12  109.41  3.000
 L44  C14  C13  C12  113.07  3.000
 L44  H28  C14  H27  105.92  3.000
 L44  H28  C14  C15  109.34  3.000
 L44  H27  C14  C15  109.23  3.000
 L44  H28  C14  C13  109.31  3.000
 L44  H27  C14  C13  109.18  3.000
 L44  C15  C14  C13  113.58  3.000
 L44  H30  C15  H29  105.97  3.000
 L44  H30  C15  C16  109.28  3.000
 L44  H29  C15  C16  109.33  3.000
 L44  H30  C15  C14  109.40  3.000
 L44  H29  C15  C14  109.41  3.000
 L44  C16  C15  C14  113.20  3.000
 L44  H32  C16  H31  105.99  3.000
 L44  H32  C16  C17  109.58  3.000
 L44  H31  C16  C17  109.40  3.000
 L44  H32  C16  C15  109.29  3.000
 L44  H31  C16  C15  109.19  3.000
 L44  C17  C16  C15  113.13  3.000
 L44  H35  C17  H34  107.60  3.000
 L44  H35  C17  H33  107.49  3.000
 L44  H34  C17  H33  107.62  3.000
 L44  H35  C17  C16  111.33  3.000
 L44  H34  C17  C16  111.47  3.000
 L44  H33  C17  C16  111.13  3.000
 L44  C19  C18  O18  125.11  3.000
 L44  O18  C18  O2   123.59  3.000
 L44  C19  C18  O2   111.30  3.000
 L44  H37  C19  H36  105.41  3.000
 L44  H37  C19  C20  110.82  3.000
 L44  H36  C19  C20  110.20  3.000
 L44  H37  C19  C18  109.03  3.000
 L44  H36  C19  C18  107.21  3.000
 L44  C20  C19  C18  113.77  3.000
 L44  H39  C20  H38  106.39  3.000
 L44  H39  C20  C21  109.31  3.000
 L44  H38  C20  C21  109.42  3.000
 L44  H39  C20  C19  109.94  3.000
 L44  H38  C20  C19  109.75  3.000
 L44  C21  C20  C19  111.89  3.000
 L44  H41  C21  H40  106.00  3.000
 L44  H41  C21  C22  109.39  3.000
 L44  H40  C21  C22  109.42  3.000
 L44  H41  C21  C20  109.64  3.000
 L44  H40  C21  C20  109.32  3.000
 L44  C22  C21  C20  112.84  3.000
 L44  H43  C22  H42  105.98  3.000
 L44  H43  C22  C23  109.30  3.000
 L44  H42  C22  C23  109.36  3.000
 L44  H43  C22  C21  109.39  3.000
 L44  H42  C22  C21  109.33  3.000
 L44  C23  C22  C21  113.24  3.000
 L44  H45  C23  H44  105.97  3.000
 L44  H45  C23  C24  109.38  3.000
 L44  H44  C23  C24  109.36  3.000
 L44  H45  C23  C22  109.38  3.000
 L44  H44  C23  C22  109.27  3.000
 L44  C24  C23  C22  113.22  3.000
 L44  H47  C24  H46  105.94  3.000
 L44  H47  C24  C25  109.29  3.000
 L44  H46  C24  C25  109.32  3.000
 L44  H47  C24  C23  109.36  3.000
 L44  H46  C24  C23  109.34  3.000
 L44  C25  C24  C23  113.34  3.000
 L44  H49  C25  H48  105.93  3.000
 L44  H49  C25  C26  109.36  3.000
 L44  H48  C25  C26  109.34  3.000
 L44  H49  C25  C24  109.36  3.000
 L44  H48  C25  C24  109.30  3.000
 L44  C26  C25  C24  113.29  3.000
 L44  H51  C26  H50  105.93  3.000
 L44  H51  C26  C27  109.32  3.000
 L44  H50  C26  C27  109.31  3.000
 L44  H51  C26  C25  109.37  3.000
 L44  H50  C26  C25  109.34  3.000
 L44  C27  C26  C25  113.31  3.000
 L44  H53  C27  H52  105.92  3.000
 L44  H53  C27  C28  109.37  3.000
 L44  H52  C27  C28  109.33  3.000
 L44  H53  C27  C26  109.33  3.000
 L44  H52  C27  C26  109.30  3.000
 L44  C28  C27  C26  113.33  3.000
 L44  H55  C28  H54  105.94  3.000
 L44  H55  C28  C29  109.32  3.000
 L44  H54  C28  C29  109.32  3.000
 L44  H55  C28  C27  109.35  3.000
 L44  H54  C28  C27  109.35  3.000
 L44  C29  C28  C27  113.30  3.000
 L44  H57  C29  H56  105.93  3.000
 L44  H57  C29  C30  109.34  3.000
 L44  H56  C29  C30  109.33  3.000
 L44  H57  C29  C28  109.33  3.000
 L44  H56  C29  C28  109.29  3.000
 L44  C30  C29  C28  113.35  3.000
 L44  H59  C30  H58  105.94  3.000
 L44  H59  C30  C31  109.34  3.000
 L44  H58  C30  C31  109.33  3.000
 L44  H59  C30  C29  109.36  3.000
 L44  H58  C30  C29  109.33  3.000
 L44  C31  C30  C29  113.27  3.000
 L44  H61  C31  H60  105.93  3.000
 L44  H61  C31  C32  109.34  3.000
 L44  H60  C31  C32  109.33  3.000
 L44  H61  C31  C30  109.31  3.000
 L44  H60  C31  C30  109.29  3.000
 L44  C32  C31  C30  113.37  3.000
 L44  H63  C32  H62  105.95  3.000
 L44  H63  C32  C33  109.32  3.000
 L44  H62  C32  C33  109.34  3.000
 L44  H63  C32  C31  109.38  3.000
 L44  H62  C32  C31  109.34  3.000
 L44  C33  C32  C31  113.25  3.000
 L44  H65  C33  H64  105.91  3.000
 L44  H65  C33  C34  109.33  3.000
 L44  H64  C33  C34  109.34  3.000
 L44  H65  C33  C32  109.31  3.000
 L44  H64  C33  C32  109.28  3.000
 L44  C34  C33  C32  113.39  3.000
 L44  H67  C34  H66  105.95  3.000
 L44  H67  C34  C35  109.32  3.000
 L44  H66  C34  C35  109.33  3.000
 L44  H67  C34  C33  109.38  3.000
 L44  H66  C34  C33  109.35  3.000
 L44  C35  C34  C33  113.24  3.000
 L44  H69  C35  H68  105.93  3.000
 L44  H69  C35  C36  109.35  3.000
 L44  H68  C35  C36  109.31  3.000
 L44  H69  C35  C34  109.30  3.000
 L44  H68  C35  C34  109.30  3.000
 L44  C36  C35  C34  113.38  3.000
 L44  H71  C36  H70  105.94  3.000
 L44  H71  C36  C37  109.35  3.000
 L44  H70  C36  C37  109.33  3.000
 L44  H71  C36  C35  109.36  3.000
 L44  H70  C36  C35  109.35  3.000
 L44  C37  C36  C35  113.26  3.000
 L44  H73  C37  H72  105.89  3.000
 L44  H73  C37  C38  109.28  3.000
 L44  H72  C37  C38  109.28  3.000
 L44  H73  C37  C36  109.35  3.000
 L44  H72  C37  C36  109.35  3.000
 L44  C38  C37  C36  113.42  3.000
 L44  H75  C38  H74  106.00  3.000
 L44  H75  C38  C39  109.60  3.000
 L44  H74  C38  C39  109.55  3.000
 L44  H75  C38  C37  109.31  3.000
 L44  H74  C38  C37  109.27  3.000
 L44  C39  C38  C37  112.87  3.000
 L44  H78  C39  H77  107.63  3.000
 L44  H78  C39  H76  107.44  3.000
 L44  H77  C39  H76  107.61  3.000
 L44  H78  C39  C38  111.18  3.000
 L44  H77  C39  C38  111.67  3.000
 L44  H76  C39  C38  111.12  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
 L44  Var_01  C19  C18  O2   C2    176.74  30.0  1
 L44  Var_02  C20  C19  C18  O2    168.82  30.0  1
 L44  Var_03  O4   C4   O3   C3     -0.93  30.0  3
 L44  Var_04  C6   C5   C4   O3   -176.70  30.0  3
 L44  Var_05  C7   C6   C5   C4    178.65  30.0  3
 L44  Var_06  C8   C7   C6   C5   -179.79  30.0  3
 L44  Var_07  C9   C8   C7   C6    179.66  30.0  3
 L44  Var_08  C10  C9   C8   C7    179.73  30.0  3
 L44  Var_09  C11  C10  C9   C8   -179.93  30.0  3
 L44  Var_10  C12  C11  C10  C9    179.55  30.0  3
 L44  Var_11  C13  C12  C11  C10  -179.43  30.0  3
 L44  Var_12  C14  C13  C12  C11   179.47  30.0  3
 L44  Var_13  C15  C14  C13  C12  -179.74  30.0  1
 L44  Var_14  C16  C15  C14  C13   179.32  30.0  1
 L44  Var_15  C17  C16  C15  C14  -179.80  30.0  1
 L44  Var_16  C21  C20  C19  C18   177.52  30.0  1
 L44  Var_17  C22  C21  C20  C19   179.18  30.0  1
 L44  Var_18  C23  C22  C21  C20   178.80  30.0  3
 L44  Var_19  C24  C23  C22  C21   179.57  30.0  1
 L44  Var_20  C25  C24  C23  C22   179.65  30.0  3
 L44  Var_21  C26  C25  C24  C23   179.86  30.0  1
 L44  Var_22  C27  C26  C25  C24   179.86  30.0  3
 L44  Var_23  C28  C27  C26  C25   179.94  30.0  1
 L44  Var_24  C29  C28  C27  C26   179.97  30.0  3
 L44  Var_25  C30  C29  C28  C27  -179.98  30.0  1
 L44  Var_26  C31  C30  C29  C28   179.90  30.0  3
 L44  Var_27  C32  C31  C30  C29  -179.96  30.0  1
 L44  Var_28  C33  C32  C31  C30   179.97  30.0  3
 L44  Var_29  C34  C33  C32  C31  -179.90  30.0  1
 L44  Var_30  C35  C34  C33  C32   179.86  30.0  3
 L44  Var_31  C36  C35  C34  C33  -179.95  30.0  1
 L44  Var_32  C37  C36  C35  C34  -179.96  30.0  3
 L44  Var_33  C38  C37  C36  C35   179.89  30.0  1
 L44  Var_34  C39  C38  C37  C36  -179.96  30.0  3
 L44  Var_35  H5   C3   O3   C4     63.78  30.0  1
 L44  Var_36  H33  C17  C16  C15    58.73  30.0  3
 L44  Var_37  H76  C39  C38  C37    59.01  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
 L44  chir_01  C2  C1  O2  C3  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
 L44  plan-1  O2   0.020
 L44  plan-1  C18  0.020
 L44  plan-1  O18  0.020
 L44  plan-1  C19  0.020
 L44  plan-2  O3   0.020
 L44  plan-2  C4   0.020
 L44  plan-2  O4   0.020
 L44  plan-2  C5   0.020

