# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 14:35:00 2022
#   Inital geometry file: a 362 line input string
#   Ligand name: propane-1,2,3-triyl trioctadecanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
#
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
 TGL  TGL  'propane-1,2,3-triyl trioctadecanoate'  ligand  173  63  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_TGL
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
 TGL  CA1   C  C     0   0.612    5.6627  -1.2200    1.8969
 TGL  CA2   C  CH2   0  -0.583    4.9887  -0.5122    3.0389
 TGL  CA3   C  CH2   0  -0.419    5.4617  -0.9678    4.4095
 TGL  CA4   C  CH2   0  -0.416    4.7387  -0.2320    5.5304
 TGL  CA5   C  CH2   0  -0.413    5.1872  -0.6768    6.9164
 TGL  CA6   C  CH2   0  -0.412    4.4654   0.0514    8.0429
 TGL  CA7   C  CH2   0  -0.412    4.9111  -0.3942    9.4299
 TGL  CA8   C  CH2   0  -0.412    4.1890   0.3325   10.5572
 TGL  CA9   C  CH2   0  -0.412    4.6342  -0.1135   11.9444
 TGL  OA1   O  O     0  -0.448    6.5330  -2.0470    1.9957
 TGL  CB1   C  C     0   0.611    2.6066  -0.3273   -1.0058
 TGL  CB2   C  CH2   0  -0.590    1.2556  -0.9483   -0.7823
 TGL  CB3   C  CH2   0  -0.418    0.2919  -0.0605   -0.0111
 TGL  CB4   C  CH2   0  -0.416   -1.0424  -0.7569    0.2255
 TGL  CB5   C  CH2   0  -0.413   -2.0212   0.0798    1.0381
 TGL  CB6   C  CH2   0  -0.412   -3.3385  -0.6398    1.2998
 TGL  CB7   C  CH2   0  -0.413   -4.3224   0.1721    2.1318
 TGL  CB8   C  CH2   0  -0.412   -5.6251  -0.5700    2.4038
 TGL  CB9   C  CH2   0  -0.412   -6.6168   0.2259    3.2423
 TGL  C10   C  CH2   0  -0.412   -7.9083  -0.5340    3.5184
 TGL  C11   C  CH2   0  -0.412   -8.9085   0.2500    4.3583
 TGL  C12   C  CH2   0  -0.412  -10.1920  -0.5234    4.6342
 TGL  C13   C  CH2   0  -0.412  -11.1999   0.2507    5.4740
 TGL  C14   C  CH2   0  -0.412  -12.4768  -0.5339    5.7485
 TGL  OB1   O  O     0  -0.443    2.8636   0.8400   -0.8702
 TGL  OG1   O  O2    0  -0.461    5.1751  -0.8169    0.7248
 TGL  CG1   C  CH2   0  -0.169    5.6783  -1.4286   -0.4563
 TGL  CG2   C  CH1   0  -0.084    4.8563  -0.8906   -1.6109
 TGL  OG2   O  O2    0  -0.469    3.4913  -1.2473   -1.3987
 TGL  CG3   C  CH2   0  -0.166    5.3029  -1.5227   -2.9107
 TGL  OG3   O  O2    0  -0.462    4.5294  -0.9282   -3.9467
 TGL  CC1   C  C     0   0.611    4.7143  -1.3666   -5.1910
 TGL  CC2   C  CH2   0  -0.584    3.7943  -0.6738   -6.1570
 TGL  CC3   C  CH2   0  -0.418    3.9909  -1.0993   -7.6028
 TGL  CC4   C  CH2   0  -0.415    3.0242  -0.3859   -8.5396
 TGL  CC5   C  CH2   0  -0.412    3.1956  -0.7998   -9.9955
 TGL  CC6   C  CH2   0  -0.411    2.2265  -0.0950  -10.9363
 TGL  CC7   C  CH2   0  -0.411    2.3920  -0.5088  -12.3932
 TGL  CC8   C  CH2   0  -0.411    1.4216   0.1970  -13.3322
 TGL  CC9   C  CH2   0  -0.411    1.5837  -0.2147  -14.7901
 TGL  C15   C  CH2   0  -0.411    0.6148   0.4966  -15.7266
 TGL  C16   C  CH2   0  -0.411    0.7741   0.0883  -17.1858
 TGL  C17   C  CH2   0  -0.411   -0.1902   0.8090  -18.1198
 TGL  C18   C  CH2   0  -0.411   -0.0326   0.4058  -19.5806
 TGL  C19   C  CH2   0  -0.411   -0.9918   1.1366  -20.5122
 TGL  OC1   O  O     0  -0.448    5.5220  -2.2142   -5.4748
 TGL  C20   C  CH2   0  -0.412    3.9124   0.6131   13.0719
 TGL  C21   C  CH2   0  -0.412    4.3580   0.1674   14.4590
 TGL  C22   C  CH2   0  -0.412    3.6365   0.8944   15.5865
 TGL  C23   C  CH2   0  -0.412    4.0834   0.4505   16.9738
 TGL  C24   C  CH2   0  -0.411    3.3614   1.1779   18.1008
 TGL  C25   C  CH2   0  -0.411    3.8077   0.7350   19.4886
 TGL  C26   C  CH2   0  -0.407    3.0852   1.4638   20.6142
 TGL  C27   C  CH2   0  -0.418    3.5297   1.0232   22.0037
 TGL  C28   C  CH3   0  -0.663    2.8007   1.7591   23.1193
 TGL  C29   C  CH2   0  -0.412  -13.4913   0.2319    6.5882
 TGL  C30   C  CH2   0  -0.406  -14.7635  -0.5611    6.8600
 TGL  C31   C  CH2   0  -0.419  -15.7837   0.1974    7.6996
 TGL  C32   C  CH3   0  -0.662  -17.0475  -0.6099    7.9628
 TGL  C33   C  CH2   0  -0.411   -0.8336   0.7408  -21.9750
 TGL  C34   C  CH2   0  -0.406   -1.7864   1.4823  -22.9044
 TGL  C35   C  CH2   0  -0.418   -1.6224   1.1004  -24.3705
 TGL  C36   C  CH3   0  -0.663   -2.5733   1.8561  -25.2886
 TGL  HA21  H  HCH2  0   0.272    3.9082  -0.6561    2.9389
 TGL  HA22  H  HCH2  0   0.277    5.1503   0.5635    2.9146
 TGL  HA31  H  HCH2  0   0.226    6.5388  -0.8060    4.5045
 TGL  HA32  H  HCH2  0   0.225    5.2990  -2.0435    4.5185
 TGL  HA41  H  HCH2  0   0.212    3.6587  -0.3868    5.4316
 TGL  HA42  H  HCH2  0   0.213    4.9008   0.8463    5.4247
 TGL  HA51  H  HCH2  0   0.209    6.2670  -0.5207    7.0157
 TGL  HA52  H  HCH2  0   0.209    5.0268  -1.7556    7.0197
 TGL  HA61  H  HCH2  0   0.207    3.3855  -0.1037    7.9420
 TGL  HA62  H  HCH2  0   0.207    4.6264   1.1303    7.9398
 TGL  HA71  H  HCH2  0   0.207    5.9910  -0.2388    9.5308
 TGL  HA72  H  HCH2  0   0.206    4.7508  -1.4733    9.5323
 TGL  HA81  H  HCH2  0   0.206    3.1090   0.1772   10.4561
 TGL  HA82  H  HCH2  0   0.206    4.3494   1.4116   10.4550
 TGL  HA91  H  HCH2  0   0.206    5.7142   0.0415   12.0454
 TGL  HA92  H  HCH2  0   0.206    4.4738  -1.1927   12.0465
 TGL  HB21  H  HCH2  0   0.280    0.8386  -1.1990   -1.7644
 TGL  HB22  H  HCH2  0   0.267    1.3888  -1.9051   -0.2704
 TGL  HB31  H  HCH2  0   0.223    0.7327   0.2126    0.9522
 TGL  HB32  H  HCH2  0   0.226    0.1265   0.8751   -0.5510
 TGL  HB41  H  HCH2  0   0.214   -1.4961  -1.0169   -0.7372
 TGL  HB42  H  HCH2  0   0.212   -0.8663  -1.7074    0.7413
 TGL  HB51  H  HCH2  0   0.209   -1.5598   0.3516    1.9940
 TGL  HB52  H  HCH2  0   0.209   -2.2177   1.0238    0.5180
 TGL  HB61  H  HCH2  0   0.208   -3.8040  -0.9054    0.3440
 TGL  HB62  H  HCH2  0   0.207   -3.1335  -1.5891    1.8076
 TGL  HB71  H  HCH2  0   0.207   -3.8544   0.4456    3.0842
 TGL  HB72  H  HCH2  0   0.207   -4.5411   1.1165    1.6211
 TGL  HB81  H  HCH2  0   0.206   -6.0929  -0.8430    1.4511
 TGL  HB82  H  HCH2  0   0.206   -5.4011  -1.5158    2.9098
 TGL  HB91  H  HCH2  0   0.206   -6.1485   0.5044    4.1931
 TGL  HB92  H  HCH2  0   0.206   -6.8506   1.1680    2.7340
 TGL  H101  H  HCH2  0   0.206   -8.3748  -0.8139    2.5671
 TGL  H102  H  HCH2  0   0.206   -7.6709  -1.4762    4.0250
 TGL  H111  H  HCH2  0   0.206   -8.4428   0.5329    5.3091
 TGL  H112  H  HCH2  0   0.206   -9.1523   1.1899    3.8507
 TGL  H121  H  HCH2  0   0.206  -10.6555  -0.8076    3.6826
 TGL  H122  H  HCH2  0   0.206   -9.9454  -1.4633    5.1406
 TGL  H131  H  HCH2  0   0.206  -10.7373   0.5370    6.4253
 TGL  H132  H  HCH2  0   0.206  -11.4514   1.1888    4.9668
 TGL  H141  H  HCH2  0   0.206  -12.9375  -0.8212    4.7965
 TGL  H142  H  HCH2  0   0.206  -12.2230  -1.4720    6.2547
 TGL  HG11  H  HCH2  0   0.254    6.7317  -1.1789   -0.6048
 TGL  HG12  H  HCH2  0   0.248    5.5905  -2.5165   -0.3943
 TGL  HG2   H  HCH1  0   0.275    4.9686   0.1944   -1.6732
 TGL  HG31  H  HCH2  0   0.254    6.3677  -1.3296   -3.0611
 TGL  HG32  H  HCH2  0   0.250    5.1530  -2.6051   -2.8892
 TGL  HC21  H  HCH2  0   0.275    2.7649  -0.8666   -5.8368
 TGL  HC22  H  HCH2  0   0.275    3.9352   0.4063   -6.0497
 TGL  HC31  H  HCH2  0   0.225    5.0183  -0.8908   -7.9137
 TGL  HC32  H  HCH2  0   0.225    3.8516  -2.1798   -7.6943
 TGL  HC41  H  HCH2  0   0.212    1.9950  -0.5889   -8.2238
 TGL  HC42  H  HCH2  0   0.212    3.1617   0.6972   -8.4501
 TGL  HC51  H  HCH2  0   0.208    4.2238  -0.5943  -10.3131
 TGL  HC52  H  HCH2  0   0.208    3.0614  -1.8837  -10.0832
 TGL  HC61  H  HCH2  0   0.206    1.1986  -0.2993  -10.6161
 TGL  HC62  H  HCH2  0   0.207    2.3614   0.9889  -10.8488
 TGL  HC71  H  HCH2  0   0.206    3.4197  -0.3047  -12.7140
 TGL  HC72  H  HCH2  0   0.206    2.2568  -1.5926  -12.4809
 TGL  HC81  H  HCH2  0   0.206    0.3941  -0.0065  -13.0103
 TGL  HC82  H  HCH2  0   0.206    1.5574   1.2808  -13.2439
 TGL  HC91  H  HCH2  0   0.205    2.6117  -0.0135  -15.1118
 TGL  HC92  H  HCH2  0   0.206    1.4447  -1.2979  -14.8797
 TGL  H151  H  HCH2  0   0.205   -0.4131   0.2959  -15.4042
 TGL  H152  H  HCH2  0   0.206    0.7545   1.5796  -15.6357
 TGL  H161  H  HCH2  0   0.205    1.8033   0.2841  -17.5070
 TGL  H162  H  HCH2  0   0.206    0.6281  -0.9937  -17.2788
 TGL  H171  H  HCH2  0   0.205   -1.2195   0.6134  -17.7987
 TGL  H172  H  HCH2  0   0.205   -0.0438   1.8908  -18.0246
 TGL  H181  H  HCH2  0   0.205    0.9980   0.5968  -19.9004
 TGL  H182  H  HCH2  0   0.206   -0.1851  -0.6748  -19.6783
 TGL  H191  H  HCH2  0   0.206   -2.0226   0.9446  -20.1938
 TGL  H192  H  HCH2  0   0.205   -0.8399   2.2171  -20.4110
 TGL  H201  H  HCH2  0   0.206    2.8324   0.4578   12.9711
 TGL  H202  H  HCH2  0   0.206    4.0726   1.6923   12.9695
 TGL  H211  H  HCH2  0   0.206    5.4381   0.3225   14.5597
 TGL  H212  H  HCH2  0   0.206    4.1975  -0.9117   14.5616
 TGL  H221  H  HCH2  0   0.206    2.5565   0.7382   15.4867
 TGL  H222  H  HCH2  0   0.206    3.7958   1.9736   15.4830
 TGL  H231  H  HCH2  0   0.206    5.1633   0.6070   17.0738
 TGL  H232  H  HCH2  0   0.206    3.9242  -0.6286   17.0774
 TGL  H241  H  HCH2  0   0.206    2.2815   1.0213   18.0006
 TGL  H242  H  HCH2  0   0.206    3.5204   2.2571   17.9967
 TGL  H251  H  HCH2  0   0.206    4.8876   0.8914   19.5889
 TGL  H252  H  HCH2  0   0.206    3.6481  -0.3441   19.5931
 TGL  H261  H  HCH2  0   0.205    2.0052   1.3076   20.5138
 TGL  H262  H  HCH2  0   0.205    3.2443   2.5429   20.5093
 TGL  H271  H  HCH2  0   0.210    4.6083   1.1796   22.1038
 TGL  H272  H  HCH2  0   0.210    3.3698  -0.0544   22.1086
 TGL  H281  H  HCH3  0   0.226    3.1339   1.4294   24.1039
 TGL  H282  H  HCH3  0   0.215    2.9697   2.8359   23.0569
 TGL  H283  H  HCH3  0   0.216    1.7232   1.5933   23.0623
 TGL  H291  H  HCH2  0   0.206  -13.0319   0.5198    7.5405
 TGL  H292  H  HCH2  0   0.206  -13.7482   1.1691    6.0819
 TGL  H301  H  HCH2  0   0.206  -15.2219  -0.8501    5.9073
 TGL  H302  H  HCH2  0   0.205  -14.5053  -1.4985    7.3655
 TGL  H311  H  HCH2  0   0.210  -15.3262   0.4851    8.6514
 TGL  H312  H  HCH2  0   0.210  -16.0431   1.1329    7.1942
 TGL  H321  H  HCH3  0   0.226  -17.7668  -0.0502    8.5619
 TGL  H322  H  HCH3  0   0.215  -17.5393  -0.8867    7.0280
 TGL  H323  H  HCH3  0   0.215  -16.8192  -1.5337    8.4980
 TGL  H331  H  HCH2  0   0.205    0.1987   0.9280  -22.2914
 TGL  H332  H  HCH2  0   0.206   -0.9918  -0.3384  -22.0791
 TGL  H341  H  HCH2  0   0.205   -2.8197   1.2903  -22.5938
 TGL  H342  H  HCH2  0   0.205   -1.6327   2.5616  -22.7933
 TGL  H351  H  HCH2  0   0.209   -0.5892   1.2880  -24.6795
 TGL  H352  H  HCH2  0   0.210   -1.7816   0.0236  -24.4846
 TGL  H361  H  HCH3  0   0.226   -2.4240   1.5845  -26.3343
 TGL  H362  H  HCH3  0   0.216   -3.6147   1.6446  -25.0390
 TGL  H363  H  HCH3  0   0.215   -2.4282   2.9348  -25.2042

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
 TGL  CA1  CA2   single  1.503  0.020  1.503
 TGL  CA1  OA1   double  1.205  0.020  1.205
 TGL  CA1  OG1   single  1.332  0.020  1.332
 TGL  CA2  CA3   single  1.520  0.020  1.520
 TGL  CA2  HA21  single  0.970  0.020  1.090
 TGL  CA2  HA22  single  0.970  0.020  1.090
 TGL  CA3  CA4   single  1.523  0.020  1.523
 TGL  CA3  HA31  single  0.970  0.020  1.090
 TGL  CA3  HA32  single  0.970  0.020  1.090
 TGL  CA4  CA5   single  1.523  0.020  1.523
 TGL  CA4  HA41  single  0.970  0.020  1.090
 TGL  CA4  HA42  single  0.970  0.020  1.090
 TGL  CA5  CA6   single  1.523  0.020  1.523
 TGL  CA5  HA51  single  0.970  0.020  1.090
 TGL  CA5  HA52  single  0.970  0.020  1.090
 TGL  CA6  CA7   single  1.524  0.020  1.524
 TGL  CA6  HA61  single  0.970  0.020  1.090
 TGL  CA6  HA62  single  0.970  0.020  1.090
 TGL  CA7  CA8   single  1.523  0.020  1.523
 TGL  CA7  HA71  single  0.970  0.020  1.090
 TGL  CA7  HA72  single  0.970  0.020  1.090
 TGL  CA8  CA9   single  1.524  0.020  1.524
 TGL  CA8  HA81  single  0.970  0.020  1.090
 TGL  CA8  HA82  single  0.970  0.020  1.090
 TGL  CA9  C20   single  1.523  0.020  1.523
 TGL  CA9  HA91  single  0.970  0.020  1.090
 TGL  CA9  HA92  single  0.970  0.020  1.090
 TGL  CB1  CB2   single  1.504  0.020  1.504
 TGL  CB1  OB1   double  1.203  0.020  1.203
 TGL  CB1  OG2   single  1.335  0.020  1.335
 TGL  CB2  CB3   single  1.520  0.020  1.520
 TGL  CB2  HB21  single  0.970  0.020  1.090
 TGL  CB2  HB22  single  0.970  0.020  1.090
 TGL  CB3  CB4   single  1.524  0.020  1.524
 TGL  CB3  HB31  single  0.970  0.020  1.090
 TGL  CB3  HB32  single  0.970  0.020  1.090
 TGL  CB4  CB5   single  1.523  0.020  1.523
 TGL  CB4  HB41  single  0.970  0.020  1.090
 TGL  CB4  HB42  single  0.970  0.020  1.090
 TGL  CB5  CB6   single  1.524  0.020  1.524
 TGL  CB5  HB51  single  0.970  0.020  1.090
 TGL  CB5  HB52  single  0.970  0.020  1.090
 TGL  CB6  CB7   single  1.523  0.020  1.523
 TGL  CB6  HB61  single  0.970  0.020  1.090
 TGL  CB6  HB62  single  0.970  0.020  1.090
 TGL  CB7  CB8   single  1.524  0.020  1.524
 TGL  CB7  HB71  single  0.970  0.020  1.090
 TGL  CB7  HB72  single  0.970  0.020  1.090
 TGL  CB8  CB9   single  1.523  0.020  1.523
 TGL  CB8  HB81  single  0.970  0.020  1.090
 TGL  CB8  HB82  single  0.970  0.020  1.090
 TGL  CB9  C10   single  1.524  0.020  1.524
 TGL  CB9  HB91  single  0.970  0.020  1.090
 TGL  CB9  HB92  single  0.970  0.020  1.090
 TGL  C10  C11   single  1.523  0.020  1.523
 TGL  C10  H101  single  0.970  0.020  1.090
 TGL  C10  H102  single  0.970  0.020  1.090
 TGL  C11  C12   single  1.524  0.020  1.524
 TGL  C11  H111  single  0.970  0.020  1.090
 TGL  C11  H112  single  0.970  0.020  1.090
 TGL  C12  C13   single  1.523  0.020  1.523
 TGL  C12  H121  single  0.970  0.020  1.090
 TGL  C12  H122  single  0.970  0.020  1.090
 TGL  C13  C14   single  1.524  0.020  1.524
 TGL  C13  H131  single  0.970  0.020  1.090
 TGL  C13  H132  single  0.970  0.020  1.090
 TGL  C14  C29   single  1.523  0.020  1.523
 TGL  C14  H141  single  0.970  0.020  1.090
 TGL  C14  H142  single  0.970  0.020  1.090
 TGL  OG1  CG1   single  1.422  0.020  1.422
 TGL  CG1  CG2   single  1.516  0.020  1.516
 TGL  CG1  HG11  single  0.970  0.020  1.090
 TGL  CG1  HG12  single  0.970  0.020  1.090
 TGL  CG2  OG2   single  1.427  0.020  1.427
 TGL  CG2  CG3   single  1.513  0.020  1.513
 TGL  CG2  HG2   single  0.970  0.020  1.090
 TGL  CG3  OG3   single  1.423  0.020  1.423
 TGL  CG3  HG31  single  0.970  0.020  1.090
 TGL  CG3  HG32  single  0.970  0.020  1.090
 TGL  OG3  CC1   single  1.332  0.020  1.332
 TGL  CC1  CC2   single  1.503  0.020  1.503
 TGL  CC1  OC1   double  1.205  0.020  1.205
 TGL  CC2  CC3   single  1.520  0.020  1.520
 TGL  CC2  HC21  single  0.970  0.020  1.090
 TGL  CC2  HC22  single  0.970  0.020  1.090
 TGL  CC3  CC4   single  1.524  0.020  1.524
 TGL  CC3  HC31  single  0.970  0.020  1.090
 TGL  CC3  HC32  single  0.970  0.020  1.090
 TGL  CC4  CC5   single  1.523  0.020  1.523
 TGL  CC4  HC41  single  0.970  0.020  1.090
 TGL  CC4  HC42  single  0.970  0.020  1.090
 TGL  CC5  CC6   single  1.523  0.020  1.523
 TGL  CC5  HC51  single  0.970  0.020  1.090
 TGL  CC5  HC52  single  0.970  0.020  1.090
 TGL  CC6  CC7   single  1.524  0.020  1.524
 TGL  CC6  HC61  single  0.970  0.020  1.090
 TGL  CC6  HC62  single  0.970  0.020  1.090
 TGL  CC7  CC8   single  1.524  0.020  1.524
 TGL  CC7  HC71  single  0.970  0.020  1.090
 TGL  CC7  HC72  single  0.970  0.020  1.090
 TGL  CC8  CC9   single  1.524  0.020  1.524
 TGL  CC8  HC81  single  0.970  0.020  1.090
 TGL  CC8  HC82  single  0.970  0.020  1.090
 TGL  CC9  C15   single  1.524  0.020  1.524
 TGL  CC9  HC91  single  0.970  0.020  1.090
 TGL  CC9  HC92  single  0.970  0.020  1.090
 TGL  C15  C16   single  1.524  0.020  1.524
 TGL  C15  H151  single  0.970  0.020  1.090
 TGL  C15  H152  single  0.970  0.020  1.090
 TGL  C16  C17   single  1.524  0.020  1.524
 TGL  C16  H161  single  0.970  0.020  1.090
 TGL  C16  H162  single  0.970  0.020  1.090
 TGL  C17  C18   single  1.524  0.020  1.524
 TGL  C17  H171  single  0.970  0.020  1.090
 TGL  C17  H172  single  0.970  0.020  1.090
 TGL  C18  C19   single  1.524  0.020  1.524
 TGL  C18  H181  single  0.970  0.020  1.090
 TGL  C18  H182  single  0.970  0.020  1.090
 TGL  C19  C33   single  1.524  0.020  1.524
 TGL  C19  H191  single  0.970  0.020  1.090
 TGL  C19  H192  single  0.970  0.020  1.090
 TGL  C20  C21   single  1.524  0.020  1.524
 TGL  C20  H201  single  0.970  0.020  1.090
 TGL  C20  H202  single  0.970  0.020  1.090
 TGL  C21  C22   single  1.523  0.020  1.523
 TGL  C21  H211  single  0.970  0.020  1.090
 TGL  C21  H212  single  0.970  0.020  1.090
 TGL  C22  C23   single  1.524  0.020  1.524
 TGL  C22  H221  single  0.970  0.020  1.090
 TGL  C22  H222  single  0.970  0.020  1.090
 TGL  C23  C24   single  1.523  0.020  1.523
 TGL  C23  H231  single  0.970  0.020  1.090
 TGL  C23  H232  single  0.970  0.020  1.090
 TGL  C24  C25   single  1.524  0.020  1.524
 TGL  C24  H241  single  0.970  0.020  1.090
 TGL  C24  H242  single  0.970  0.020  1.090
 TGL  C25  C26   single  1.523  0.020  1.523
 TGL  C25  H251  single  0.970  0.020  1.090
 TGL  C25  H252  single  0.970  0.020  1.090
 TGL  C26  C27   single  1.524  0.020  1.524
 TGL  C26  H261  single  0.970  0.020  1.090
 TGL  C26  H262  single  0.970  0.020  1.090
 TGL  C27  C28   single  1.522  0.020  1.522
 TGL  C27  H271  single  0.970  0.020  1.090
 TGL  C27  H272  single  0.970  0.020  1.090
 TGL  C28  H281  single  0.970  0.020  1.090
 TGL  C28  H282  single  0.970  0.020  1.090
 TGL  C28  H283  single  0.970  0.020  1.090
 TGL  C29  C30   single  1.524  0.020  1.524
 TGL  C29  H291  single  0.970  0.020  1.090
 TGL  C29  H292  single  0.970  0.020  1.090
 TGL  C30  C31   single  1.524  0.020  1.524
 TGL  C30  H301  single  0.970  0.020  1.090
 TGL  C30  H302  single  0.970  0.020  1.090
 TGL  C31  C32   single  1.523  0.020  1.523
 TGL  C31  H311  single  0.970  0.020  1.090
 TGL  C31  H312  single  0.970  0.020  1.090
 TGL  C32  H321  single  0.970  0.020  1.090
 TGL  C32  H322  single  0.970  0.020  1.090
 TGL  C32  H323  single  0.970  0.020  1.090
 TGL  C33  C34   single  1.524  0.020  1.524
 TGL  C33  H331  single  0.970  0.020  1.090
 TGL  C33  H332  single  0.970  0.020  1.090
 TGL  C34  C35   single  1.524  0.020  1.524
 TGL  C34  H341  single  0.970  0.020  1.090
 TGL  C34  H342  single  0.970  0.020  1.090
 TGL  C35  C36   single  1.523  0.020  1.523
 TGL  C35  H351  single  0.970  0.020  1.090
 TGL  C35  H352  single  0.970  0.020  1.090
 TGL  C36  H361  single  0.970  0.020  1.090
 TGL  C36  H362  single  0.970  0.020  1.090
 TGL  C36  H363  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
 TGL  OG1   CA1  OA1   122.98  3.000
 TGL  OG1   CA1  CA2   111.22  3.000
 TGL  OA1   CA1  CA2   125.80  3.000
 TGL  HA22  CA2  HA21  105.34  3.000
 TGL  HA22  CA2  CA3   110.55  3.000
 TGL  HA21  CA2  CA3   110.50  3.000
 TGL  HA22  CA2  CA1   108.07  3.000
 TGL  HA21  CA2  CA1   108.14  3.000
 TGL  CA3   CA2  CA1   113.86  3.000
 TGL  HA32  CA3  HA31  106.47  3.000
 TGL  HA32  CA3  CA4   109.35  3.000
 TGL  HA31  CA3  CA4   109.40  3.000
 TGL  HA32  CA3  CA2   109.78  3.000
 TGL  HA31  CA3  CA2   109.91  3.000
 TGL  CA4   CA3  CA2   111.78  3.000
 TGL  HA42  CA4  HA41  106.04  3.000
 TGL  HA42  CA4  CA5   109.37  3.000
 TGL  HA41  CA4  CA5   109.34  3.000
 TGL  HA42  CA4  CA3   109.52  3.000
 TGL  HA41  CA4  CA3   109.47  3.000
 TGL  CA5   CA4  CA3   112.88  3.000
 TGL  HA52  CA5  HA51  106.02  3.000
 TGL  HA52  CA5  CA6   109.37  3.000
 TGL  HA51  CA5  CA6   109.39  3.000
 TGL  HA52  CA5  CA4   109.28  3.000
 TGL  HA51  CA5  CA4   109.33  3.000
 TGL  CA6   CA5  CA4   113.19  3.000
 TGL  HA62  CA6  HA61  105.99  3.000
 TGL  HA62  CA6  CA7   109.31  3.000
 TGL  HA61  CA6  CA7   109.31  3.000
 TGL  HA62  CA6  CA5   109.36  3.000
 TGL  HA61  CA6  CA5   109.35  3.000
 TGL  CA7   CA6  CA5   113.26  3.000
 TGL  HA72  CA7  HA71  105.98  3.000
 TGL  HA72  CA7  CA8   109.35  3.000
 TGL  HA71  CA7  CA8   109.35  3.000
 TGL  HA72  CA7  CA6   109.29  3.000
 TGL  HA71  CA7  CA6   109.31  3.000
 TGL  CA8   CA7  CA6   113.30  3.000
 TGL  HA82  CA8  HA81  105.98  3.000
 TGL  HA82  CA8  CA9   109.30  3.000
 TGL  HA81  CA8  CA9   109.31  3.000
 TGL  HA82  CA8  CA7   109.35  3.000
 TGL  HA81  CA8  CA7   109.35  3.000
 TGL  CA9   CA8  CA7   113.30  3.000
 TGL  HA92  CA9  HA91  105.97  3.000
 TGL  HA92  CA9  C20   109.35  3.000
 TGL  HA91  CA9  C20   109.35  3.000
 TGL  HA92  CA9  CA8   109.29  3.000
 TGL  HA91  CA9  CA8   109.30  3.000
 TGL  C20   CA9  CA8   113.31  3.000
 TGL  OG2   CB1  OB1   124.07  3.000
 TGL  OG2   CB1  CB2   110.76  3.000
 TGL  OB1   CB1  CB2   125.17  3.000
 TGL  HB22  CB2  HB21  105.41  3.000
 TGL  HB22  CB2  CB3   110.53  3.000
 TGL  HB21  CB2  CB3   110.30  3.000
 TGL  HB22  CB2  CB1   108.76  3.000
 TGL  HB21  CB2  CB1   107.65  3.000
 TGL  CB3   CB2  CB1   113.81  3.000
 TGL  HB32  CB3  HB31  106.40  3.000
 TGL  HB32  CB3  CB4   109.61  3.000
 TGL  HB31  CB3  CB4   109.28  3.000
 TGL  HB32  CB3  CB2   110.20  3.000
 TGL  HB31  CB3  CB2   109.69  3.000
 TGL  CB4   CB3  CB2   111.53  3.000
 TGL  HB42  CB4  HB41  105.92  3.000
 TGL  HB42  CB4  CB5   109.19  3.000
 TGL  HB41  CB4  CB5   109.46  3.000
 TGL  HB42  CB4  CB3   109.21  3.000
 TGL  HB41  CB4  CB3   109.55  3.000
 TGL  CB5   CB4  CB3   113.25  3.000
 TGL  HB52  CB5  HB51  106.01  3.000
 TGL  HB52  CB5  CB6   109.48  3.000
 TGL  HB51  CB5  CB6   109.35  3.000
 TGL  HB52  CB5  CB4   109.60  3.000
 TGL  HB51  CB5  CB4   109.34  3.000
 TGL  CB6   CB5  CB4   112.83  3.000
 TGL  HB62  CB6  HB61  105.88  3.000
 TGL  HB62  CB6  CB7   109.24  3.000
 TGL  HB61  CB6  CB7   109.35  3.000
 TGL  HB62  CB6  CB5   109.08  3.000
 TGL  HB61  CB6  CB5   109.38  3.000
 TGL  CB7   CB6  CB5   113.61  3.000
 TGL  HB72  CB7  HB71  105.98  3.000
 TGL  HB72  CB7  CB8   109.41  3.000
 TGL  HB71  CB7  CB8   109.36  3.000
 TGL  HB72  CB7  CB6   109.50  3.000
 TGL  HB71  CB7  CB6   109.39  3.000
 TGL  CB8   CB7  CB6   112.96  3.000
 TGL  HB82  CB8  HB81  105.88  3.000
 TGL  HB82  CB8  CB9   109.26  3.000
 TGL  HB81  CB8  CB9   109.32  3.000
 TGL  HB82  CB8  CB7   109.15  3.000
 TGL  HB81  CB8  CB7   109.34  3.000
 TGL  CB9   CB8  CB7   113.61  3.000
 TGL  HB92  CB9  HB91  105.97  3.000
 TGL  HB92  CB9  C10   109.39  3.000
 TGL  HB91  CB9  C10   109.37  3.000
 TGL  HB92  CB9  CB8   109.44  3.000
 TGL  HB91  CB9  CB8   109.40  3.000
 TGL  C10   CB9  CB8   113.02  3.000
 TGL  H102  C10  H101  105.89  3.000
 TGL  H102  C10  C11   109.26  3.000
 TGL  H101  C10  C11   109.31  3.000
 TGL  H102  C10  CB9   109.20  3.000
 TGL  H101  C10  CB9   109.32  3.000
 TGL  C11   C10  CB9   113.57  3.000
 TGL  H112  C11  H111  105.97  3.000
 TGL  H112  C11  C12   109.38  3.000
 TGL  H111  C11  C12   109.38  3.000
 TGL  H112  C11  C10   109.40  3.000
 TGL  H111  C11  C10   109.40  3.000
 TGL  C12   C11  C10   113.06  3.000
 TGL  H122  C12  H121  105.90  3.000
 TGL  H122  C12  C13   109.27  3.000
 TGL  H121  C12  C13   109.30  3.000
 TGL  H122  C12  C11   109.24  3.000
 TGL  H121  C12  C11   109.31  3.000
 TGL  C13   C12  C11   113.53  3.000
 TGL  H132  C13  H131  105.97  3.000
 TGL  H132  C13  C14   109.38  3.000
 TGL  H131  C13  C14   109.38  3.000
 TGL  H132  C13  C12   109.38  3.000
 TGL  H131  C13  C12   109.40  3.000
 TGL  C14   C13  C12   113.09  3.000
 TGL  H142  C14  H141  105.91  3.000
 TGL  H142  C14  C29   109.27  3.000
 TGL  H141  C14  C29   109.31  3.000
 TGL  H142  C14  C13   109.27  3.000
 TGL  H141  C14  C13   109.31  3.000
 TGL  C29   C14  C13   113.49  3.000
 TGL  CG1   OG1  CA1   118.11  3.000
 TGL  HG12  CG1  HG11  108.22  3.000
 TGL  HG12  CG1  CG2   110.66  3.000
 TGL  HG11  CG1  CG2   109.76  3.000
 TGL  HG12  CG1  OG1   110.64  3.000
 TGL  HG11  CG1  OG1   110.84  3.000
 TGL  CG2   CG1  OG1   106.74  3.000
 TGL  HG2   CG2  CG3   109.60  3.000
 TGL  HG2   CG2  OG2   110.80  3.000
 TGL  CG3   CG2  OG2   107.81  3.000
 TGL  HG2   CG2  CG1   109.88  3.000
 TGL  CG3   CG2  CG1   110.24  3.000
 TGL  OG2   CG2  CG1   108.47  3.000
 TGL  CG2   OG2  CB1   120.36  3.000
 TGL  HG32  CG3  HG31  108.15  3.000
 TGL  HG32  CG3  OG3   110.70  3.000
 TGL  HG31  CG3  OG3   110.84  3.000
 TGL  HG32  CG3  CG2   110.87  3.000
 TGL  HG31  CG3  CG2   109.40  3.000
 TGL  OG3   CG3  CG2   106.89  3.000
 TGL  CC1   OG3  CG3   117.85  3.000
 TGL  OC1   CC1  CC2   125.67  3.000
 TGL  OC1   CC1  OG3   123.00  3.000
 TGL  CC2   CC1  OG3   111.32  3.000
 TGL  HC22  CC2  HC21  105.43  3.000
 TGL  HC22  CC2  CC3   110.66  3.000
 TGL  HC21  CC2  CC3   110.51  3.000
 TGL  HC22  CC2  CC1   108.24  3.000
 TGL  HC21  CC2  CC1   107.84  3.000
 TGL  CC3   CC2  CC1   113.77  3.000
 TGL  HC32  CC3  HC31  106.53  3.000
 TGL  HC32  CC3  CC4   109.30  3.000
 TGL  HC31  CC3  CC4   109.40  3.000
 TGL  HC32  CC3  CC2   109.86  3.000
 TGL  HC31  CC3  CC2   109.79  3.000
 TGL  CC4   CC3  CC2   111.82  3.000
 TGL  HC42  CC4  HC41  106.11  3.000
 TGL  HC42  CC4  CC5   109.43  3.000
 TGL  HC41  CC4  CC5   109.32  3.000
 TGL  HC42  CC4  CC3   109.46  3.000
 TGL  HC41  CC4  CC3   109.39  3.000
 TGL  CC5   CC4  CC3   112.90  3.000
 TGL  HC52  CC5  HC51  106.10  3.000
 TGL  HC52  CC5  CC6   109.29  3.000
 TGL  HC51  CC5  CC6   109.34  3.000
 TGL  HC52  CC5  CC4   109.36  3.000
 TGL  HC51  CC5  CC4   109.37  3.000
 TGL  CC6   CC5  CC4   113.14  3.000
 TGL  HC62  CC6  HC61  106.05  3.000
 TGL  HC62  CC6  CC7   109.37  3.000
 TGL  HC61  CC6  CC7   109.31  3.000
 TGL  HC62  CC6  CC5   109.27  3.000
 TGL  HC61  CC6  CC5   109.27  3.000
 TGL  CC7   CC6  CC5   113.31  3.000
 TGL  HC72  CC7  HC71  106.05  3.000
 TGL  HC72  CC7  CC8   109.29  3.000
 TGL  HC71  CC7  CC8   109.31  3.000
 TGL  HC72  CC7  CC6   109.37  3.000
 TGL  HC71  CC7  CC6   109.35  3.000
 TGL  CC8   CC7  CC6   113.22  3.000
 TGL  HC82  CC8  HC81  106.03  3.000
 TGL  HC82  CC8  CC9   109.34  3.000
 TGL  HC81  CC8  CC9   109.31  3.000
 TGL  HC82  CC8  CC7   109.24  3.000
 TGL  HC81  CC8  CC7   109.28  3.000
 TGL  CC9   CC8  CC7   113.37  3.000
 TGL  HC92  CC9  HC91  106.05  3.000
 TGL  HC92  CC9  C15   109.30  3.000
 TGL  HC91  CC9  C15   109.29  3.000
 TGL  HC92  CC9  CC8   109.38  3.000
 TGL  HC91  CC9  CC8   109.34  3.000
 TGL  C15   CC9  CC8   113.22  3.000
 TGL  H152  C15  H151  106.03  3.000
 TGL  H152  C15  C16   109.33  3.000
 TGL  H151  C15  C16   109.31  3.000
 TGL  H152  C15  CC9   109.23  3.000
 TGL  H151  C15  CC9   109.28  3.000
 TGL  C16   C15  CC9   113.39  3.000
 TGL  H162  C16  H161  106.06  3.000
 TGL  H162  C16  C17   109.31  3.000
 TGL  H161  C16  C17   109.28  3.000
 TGL  H162  C16  C15   109.39  3.000
 TGL  H161  C16  C15   109.33  3.000
 TGL  C17   C16  C15   113.22  3.000
 TGL  H172  C17  H171  106.04  3.000
 TGL  H172  C17  C18   109.31  3.000
 TGL  H171  C17  C18   109.32  3.000
 TGL  H172  C17  C16   109.22  3.000
 TGL  H171  C17  C16   109.29  3.000
 TGL  C18   C17  C16   113.40  3.000
 TGL  H182  C18  H181  106.07  3.000
 TGL  H182  C18  C19   109.33  3.000
 TGL  H181  C18  C19   109.27  3.000
 TGL  H182  C18  C17   109.39  3.000
 TGL  H181  C18  C17   109.32  3.000
 TGL  C19   C18  C17   113.21  3.000
 TGL  H192  C19  H191  106.04  3.000
 TGL  H192  C19  C33   109.29  3.000
 TGL  H191  C19  C33   109.33  3.000
 TGL  H192  C19  C18   109.22  3.000
 TGL  H191  C19  C18   109.30  3.000
 TGL  C33   C19  C18   113.39  3.000
 TGL  H202  C20  H201  105.97  3.000
 TGL  H202  C20  C21   109.29  3.000
 TGL  H201  C20  C21   109.30  3.000
 TGL  H202  C20  CA9   109.35  3.000
 TGL  H201  C20  CA9   109.35  3.000
 TGL  C21   C20  CA9   113.31  3.000
 TGL  H212  C21  H211  105.97  3.000
 TGL  H212  C21  C22   109.35  3.000
 TGL  H211  C21  C22   109.35  3.000
 TGL  H212  C21  C20   109.29  3.000
 TGL  H211  C21  C20   109.30  3.000
 TGL  C22   C21  C20   113.31  3.000
 TGL  H222  C22  H221  105.97  3.000
 TGL  H222  C22  C23   109.29  3.000
 TGL  H221  C22  C23   109.30  3.000
 TGL  H222  C22  C21   109.35  3.000
 TGL  H221  C22  C21   109.35  3.000
 TGL  C23   C22  C21   113.32  3.000
 TGL  H232  C23  H231  105.98  3.000
 TGL  H232  C23  C24   109.36  3.000
 TGL  H231  C23  C24   109.36  3.000
 TGL  H232  C23  C22   109.30  3.000
 TGL  H231  C23  C22   109.30  3.000
 TGL  C24   C23  C22   113.29  3.000
 TGL  H242  C24  H241  105.97  3.000
 TGL  H242  C24  C25   109.29  3.000
 TGL  H241  C24  C25   109.29  3.000
 TGL  H242  C24  C23   109.34  3.000
 TGL  H241  C24  C23   109.34  3.000
 TGL  C25   C24  C23   113.34  3.000
 TGL  H252  C25  H251  105.98  3.000
 TGL  H252  C25  C26   109.37  3.000
 TGL  H251  C25  C26   109.36  3.000
 TGL  H252  C25  C24   109.30  3.000
 TGL  H251  C25  C24   109.30  3.000
 TGL  C26   C25  C24   113.27  3.000
 TGL  H262  C26  H261  105.94  3.000
 TGL  H262  C26  C27   109.25  3.000
 TGL  H261  C26  C27   109.26  3.000
 TGL  H262  C26  C25   109.36  3.000
 TGL  H261  C26  C25   109.36  3.000
 TGL  C27   C26  C25   113.40  3.000
 TGL  H272  C27  H271  106.01  3.000
 TGL  H272  C27  C28   109.62  3.000
 TGL  H271  C27  C28   109.62  3.000
 TGL  H272  C27  C26   109.24  3.000
 TGL  H271  C27  C26   109.24  3.000
 TGL  C28   C27  C26   112.88  3.000
 TGL  H283  C28  H282  107.43  3.000
 TGL  H283  C28  H281  107.62  3.000
 TGL  H282  C28  H281  107.61  3.000
 TGL  H283  C28  C27   111.16  3.000
 TGL  H282  C28  C27   111.15  3.000
 TGL  H281  C28  C27   111.67  3.000
 TGL  H292  C29  H291  105.97  3.000
 TGL  H292  C29  C30   109.38  3.000
 TGL  H291  C29  C30   109.38  3.000
 TGL  H292  C29  C14   109.36  3.000
 TGL  H291  C29  C14   109.38  3.000
 TGL  C30   C29  C14   113.13  3.000
 TGL  H302  C30  H301  105.90  3.000
 TGL  H302  C30  C31   109.23  3.000
 TGL  H301  C30  C31   109.28  3.000
 TGL  H302  C30  C29   109.32  3.000
 TGL  H301  C30  C29   109.35  3.000
 TGL  C31   C30  C29   113.47  3.000
 TGL  H312  C31  H311  106.02  3.000
 TGL  H312  C31  C32   109.65  3.000
 TGL  H311  C31  C32   109.63  3.000
 TGL  H312  C31  C30   109.25  3.000
 TGL  H311  C31  C30   109.28  3.000
 TGL  C32   C31  C30   112.77  3.000
 TGL  H323  C32  H322  107.42  3.000
 TGL  H323  C32  H321  107.63  3.000
 TGL  H322  C32  H321  107.66  3.000
 TGL  H323  C32  C31   111.09  3.000
 TGL  H322  C32  C31   111.12  3.000
 TGL  H321  C32  C31   111.73  3.000
 TGL  H332  C33  H331  106.07  3.000
 TGL  H332  C33  C34   109.34  3.000
 TGL  H331  C33  C34   109.26  3.000
 TGL  H332  C33  C19   109.39  3.000
 TGL  H331  C33  C19   109.31  3.000
 TGL  C34   C33  C19   113.22  3.000
 TGL  H342  C34  H341  106.03  3.000
 TGL  H342  C34  C35   109.23  3.000
 TGL  H341  C34  C35   109.29  3.000
 TGL  H342  C34  C33   109.26  3.000
 TGL  H341  C34  C33   109.35  3.000
 TGL  C35   C34  C33   113.43  3.000
 TGL  H352  C35  H351  106.05  3.000
 TGL  H352  C35  C36   109.55  3.000
 TGL  H351  C35  C36   109.52  3.000
 TGL  H352  C35  C34   109.34  3.000
 TGL  H351  C35  C34   109.28  3.000
 TGL  C36   C35  C34   112.86  3.000
 TGL  H363  C36  H362  107.49  3.000
 TGL  H363  C36  H361  107.58  3.000
 TGL  H362  C36  H361  107.55  3.000
 TGL  H363  C36  C35   111.15  3.000
 TGL  H362  C36  C35   111.21  3.000
 TGL  H361  C36  C35   111.66  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
 TGL  Var_01  CA4   CA3  CA2  CA1  -179.39  30.0  3
 TGL  Var_02  CG2   CG1  OG1  CA1   174.24  30.0  3
 TGL  Var_03  CA5   CA4  CA3  CA2   179.60  30.0  3
 TGL  Var_04  OA1   CA1  CA2  CA3    -2.34  30.0  2
 TGL  Var_05  CA6   CA5  CA4  CA3  -179.82  30.0  3
 TGL  Var_06  CA7   CA6  CA5  CA4   179.89  30.0  3
 TGL  Var_07  CA8   CA7  CA6  CA5  -179.95  30.0  3
 TGL  Var_08  CA9   CA8  CA7  CA6   179.98  30.0  3
 TGL  Var_09  C20   CA9  CA8  CA7   179.99  30.0  3
 TGL  Var_10  C21   C20  CA9  CA8  -179.98  30.0  3
 TGL  Var_11  C22   C21  C20  CA9   179.98  30.0  3
 TGL  Var_12  CB4   CB3  CB2  CB1  -178.12  30.0  3
 TGL  Var_13  CB5   CB4  CB3  CB2   177.98  30.0  3
 TGL  Var_14  OB1   CB1  CB2  CB3   -15.42  30.0  1
 TGL  Var_15  CB6   CB5  CB4  CB3  -178.51  30.0  3
 TGL  Var_16  CB7   CB6  CB5  CB4   179.01  30.0  3
 TGL  Var_17  CB8   CB7  CB6  CB5  -179.06  30.0  3
 TGL  Var_18  CB9   CB8  CB7  CB6   179.65  30.0  3
 TGL  Var_19  C10   CB9  CB8  CB7  -179.40  30.0  3
 TGL  Var_20  C11   C10  CB9  CB8   179.91  30.0  3
 TGL  Var_21  C12   C11  C10  CB9  -179.67  30.0  3
 TGL  Var_22  C13   C12  C11  C10   179.98  30.0  3
 TGL  Var_23  C14   C13  C12  C11  -179.77  30.0  3
 TGL  Var_24  C29   C14  C13  C12   179.99  30.0  3
 TGL  Var_25  C30   C29  C14  C13  -179.88  30.0  3
 TGL  Var_26  C31   C30  C29  C14   179.99  30.0  3
 TGL  Var_27  OG2   CG2  CG1  OG1   -60.61  30.0  3
 TGL  Var_28  OG3   CG3  CG2  CG1  -177.54  30.0  3
 TGL  Var_29  CC2   CC1  OG3  CG3   178.11  30.0  3
 TGL  Var_30  CC3   CC2  CC1  OG3   178.06  30.0  3
 TGL  Var_31  CC4   CC3  CC2  CC1   179.18  30.0  3
 TGL  Var_32  CC5   CC4  CC3  CC2  -179.71  30.0  3
 TGL  Var_33  CC6   CC5  CC4  CC3   179.70  30.0  3
 TGL  Var_34  CC7   CC6  CC5  CC4  -179.85  30.0  3
 TGL  Var_35  CC8   CC7  CC6  CC5   179.99  30.0  3
 TGL  Var_36  CC9   CC8  CC7  CC6  -179.97  30.0  3
 TGL  Var_37  C15   CC9  CC8  CC7  -179.81  30.0  3
 TGL  Var_38  C16   C15  CC9  CC8   179.97  30.0  3
 TGL  Var_39  C17   C16  C15  CC9  -179.60  30.0  3
 TGL  Var_40  C18   C17  C16  C15   179.89  30.0  3
 TGL  Var_41  C19   C18  C17  C16  -179.57  30.0  3
 TGL  Var_42  C33   C19  C18  C17   179.75  30.0  3
 TGL  Var_43  C34   C33  C19  C18  -179.51  30.0  3
 TGL  Var_44  C35   C34  C33  C19   179.41  30.0  3
 TGL  Var_45  C23   C22  C21  C20  -179.91  30.0  3
 TGL  Var_46  C24   C23  C22  C21  -179.99  30.0  3
 TGL  Var_47  C25   C24  C23  C22  -179.99  30.0  3
 TGL  Var_48  C26   C25  C24  C23   179.97  30.0  3
 TGL  Var_49  C27   C26  C25  C24  -179.99  30.0  3
 TGL  Var_50  C28   C27  C26  C25   179.98  30.0  3
 TGL  Var_51  C32   C31  C30  C29  -179.94  30.0  3
 TGL  Var_52  C36   C35  C34  C33  -179.58  30.0  3
 TGL  Var_53  H281  C28  C27  C26  -179.97  30.0  3
 TGL  Var_54  H321  C32  C31  C30  -179.82  30.0  3
 TGL  Var_55  H361  C36  C35  C34   178.72  30.0  3

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
 TGL  plan-1  CA1  0.020
 TGL  plan-1  CA2  0.020
 TGL  plan-1  OA1  0.020
 TGL  plan-1  OG1  0.020
 TGL  plan-2  CB1  0.020
 TGL  plan-2  CB2  0.020
 TGL  plan-2  OB1  0.020
 TGL  plan-2  OG2  0.020
 TGL  plan-3  OG3  0.020
 TGL  plan-3  CC1  0.020
 TGL  plan-3  CC2  0.020
 TGL  plan-3  OC1  0.020

