# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 01:29:39 2020
#   Inital geometry file: a 266 line input string
#   Ligand name: (2R)-3-{[(S)-(2,3-dihydroxypropoxy)(hydroxy)phosphoryl]oxy}-2-({8-[(1S,2R)-2-hexylcyclopropyl]octanoyl}oxy)propyl hexadecanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](O)(=O)OCC(O)CO)OC(=O)CCCCCCC[C@H]1C[C@H]1CCCCCC
#
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
 DGG  DGG  '(2R)-3-{[(S)-(2,3-dihydroxypropoxy)(hydroxy)phosphoryl]oxy}-2-({8-[(1S,2R)-2-hexylcyclopropyl]octanoyl}oxy)propyl hexadecanoate'  ligand  124  50  .  2022-09-22  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_DGG
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
 DGG  C16   C  CH3    0  -0.662  25.3693   -9.4253  -16.2780
 DGG  C15   C  CH2    0  -0.419  24.9090   -8.9856  -14.8952
 DGG  C14   C  CH2    0  -0.406  23.4722   -8.4772  -14.8819
 DGG  C13   C  CH2    0  -0.411  23.0009   -8.0402  -13.5010
 DGG  C12   C  CH2    0  -0.412  21.5686   -7.5201  -13.4857
 DGG  C11   C  CH2    0  -0.412  21.1038   -7.0865  -12.1014
 DGG  C10   C  CH2    0  -0.412  19.6759   -6.5547  -12.0782
 DGG  C9    C  CH2    0  -0.412  19.2223   -6.1208  -10.6903
 DGG  C8    C  CH2    0  -0.412  17.7994   -5.5768  -10.6566
 DGG  C7    C  CH2    0  -0.412  17.3598   -5.1419   -9.2645
 DGG  C6    C  CH2    0  -0.412  15.9424   -4.5843   -9.2186
 DGG  C5    C  CH2    0  -0.412  15.5197   -4.1490   -7.8216
 DGG  C4    C  CH2    0  -0.416  14.1094   -3.5755   -7.7634
 DGG  C3    C  CH2    0  -0.417  13.7111   -3.1460   -6.3574
 DGG  C2    C  CH2    0  -0.584  12.3103   -2.5565   -6.3116
 DGG  C1    C  C      0   0.609  11.8825   -2.1309   -4.9338
 DGG  O1    O  O      0  -0.452  12.4838   -2.3599   -3.9143
 DGG  O17   O  O2     0  -0.463  10.7311   -1.4656   -4.9630
 DGG  C17   C  CH2    0  -0.171  10.1709   -1.0511   -3.7175
 DGG  C19   C  CH1    0  -0.064   8.8773   -0.3309   -4.0274
 DGG  O19   O  O2     0  -0.465   8.0190   -1.2900   -4.6516
 DGG  C21   C  C      0   0.604   7.0766   -0.8740   -5.4944
 DGG  O21   O  O      0  -0.451   6.8970    0.2846   -5.7761
 DGG  C22   C  CH2    0  -0.604   6.2780   -2.0322   -6.0191
 DGG  C23   C  CH2    0  -0.432   5.1282   -1.6348   -6.9293
 DGG  C24   C  CH2    0  -0.418   4.3266   -2.8545   -7.3637
 DGG  C25   C  CH2    0  -0.411   3.1201   -2.5160   -8.2285
 DGG  C26   C  CH2    0  -0.412   2.4028   -3.7602   -8.7344
 DGG  C27   C  CH2    0  -0.425   1.1789   -3.4649   -9.5909
 DGG  C28   C  CH2    0  -0.436   0.5464   -4.7331  -10.1527
 DGG  C29   C  CH1    0  -0.228  -0.6664   -4.4772  -11.0115
 DGG  C30   C  CH1    0  -0.228  -2.0737   -4.4787  -10.4758
 DGG  C39   C  CH2    0  -0.496  -1.6023   -5.5980  -11.3560
 DGG  C31   C  CH2    0  -0.436  -2.4118   -4.7241   -9.0262
 DGG  C32   C  CH2    0  -0.422  -2.5328   -3.4430   -8.2085
 DGG  C33   C  CH2    0  -0.412  -2.8503   -3.7025   -6.7412
 DGG  C34   C  CH2    0  -0.405  -3.0655   -2.4282   -5.9345
 DGG  C35   C  CH2    0  -0.418  -3.3605   -2.6886   -4.4623
 DGG  C36   C  CH3    0  -0.662  -3.6025   -1.4106   -3.6709
 DGG  C18   C  CH2    0  -0.181   8.2271    0.2367   -2.7793
 DGG  P     P  P      0   1.374   6.8716   -0.7019   -0.6684
 DGG  OP1   O  OP    -1  -0.798   6.3605    0.7025   -0.5999
 DGG  OP2   O  O2     0  -0.623   7.9929   -0.8121   -1.8671
 DGG  OP3   O  O      0  -0.779   7.4423   -1.4221    0.5071
 DGG  OP4   O  O2     0  -0.625   5.6914   -1.6940   -1.2418
 DGG  C40   C  CH2    0  -0.167   4.7797   -1.2336   -2.2198
 DGG  C41   C  CH1    0  -0.041   3.9129   -2.4090   -2.6393
 DGG  O42   O  OH1    0  -0.661   4.6884   -3.4651   -3.1588
 DGG  C43   C  CH2    0  -0.166   2.9184   -1.9710   -3.7007
 DGG  O44   O  OH1    0  -0.659   2.0512   -2.9963   -4.1159
 DGG  H161  H  HCH3   0   0.215  24.7461  -10.2359  -16.6602
 DGG  H162  H  HCH3   0   0.225  26.4007   -9.7796  -16.2653
 DGG  H163  H  HCH3   0   0.216  25.3106   -8.6024  -16.9925
 DGG  H151  H  HCH2   0   0.210  25.0032   -9.8214  -14.1948
 DGG  H152  H  HCH2   0   0.210  25.5721   -8.2002  -14.5186
 DGG  H141  H  HCH2   0   0.205  22.8073   -9.2610  -15.2627
 DGG  H142  H  HCH2   0   0.206  23.3795   -7.6379  -15.5802
 DGG  H131  H  HCH2   0   0.206  23.6714   -7.2626  -13.1178
 DGG  H132  H  HCH2   0   0.206  23.0881   -8.8823  -12.8057
 DGG  H121  H  HCH2   0   0.206  20.8965   -8.2960  -13.8695
 DGG  H122  H  HCH2   0   0.206  21.4817   -6.6760  -14.1787
 DGG  H111  H  HCH2   0   0.206  21.7816   -6.3162  -11.7162
 DGG  H112  H  HCH2   0   0.206  21.1864   -7.9327  -11.4105
 DGG  H101  H  HCH2   0   0.206  19.5926   -5.7081  -12.7686
 DGG  H102  H  HCH2   0   0.206  18.9957   -7.3242  -12.4606
 DGG  HC91  H  HCH2   0   0.206  19.3021   -6.9693  -10.0018
 DGG  HC92  H  HCH2   0   0.206  19.9088   -5.3571  -10.3072
 DGG  HC81  H  HCH2   0   0.206  17.1100   -6.3396  -11.0359
 DGG  HC82  H  HCH2   0   0.206  17.7186   -4.7281  -11.3447
 DGG  HC71  H  HCH2   0   0.207  17.4368   -5.9926   -8.5784
 DGG  HC72  H  HCH2   0   0.206  18.0560   -4.3854   -8.8847
 DGG  HC61  H  HCH2   0   0.207  15.2428   -5.3396   -9.5939
 DGG  HC62  H  HCH2   0   0.207  15.8645   -3.7331   -9.9038
 DGG  HC51  H  HCH2   0   0.209  15.5920   -5.0025   -7.1387
 DGG  HC52  H  HCH2   0   0.208  16.2270   -3.4013   -7.4454
 DGG  HC41  H  HCH2   0   0.212  13.3980   -4.3208   -8.1359
 DGG  HC42  H  HCH2   0   0.212  14.0362   -2.7200   -8.4434
 DGG  HC31  H  HCH2   0   0.224  14.4305   -2.4107   -5.9860
 DGG  HC32  H  HCH2   0   0.225  13.7741   -4.0052   -5.6852
 DGG  HC21  H  HCH2   0   0.276  11.5786   -3.2857   -6.6770
 DGG  HC22  H  HCH2   0   0.271  12.2282   -1.6987   -6.9854
 DGG  H171  H  HCH2   0   0.250  10.0002   -1.9133   -3.0705
 DGG  H172  H  HCH2   0   0.248  10.8458   -0.3638   -3.2013
 DGG  H191  H  HCH1   0   0.265   9.0810    0.5001   -4.7090
 DGG  H221  H  HCH2   0   0.276   5.9036   -2.5985   -5.1597
 DGG  H222  H  HCH2   0   0.277   6.9631   -2.7099   -6.5394
 DGG  H231  H  HCH2   0   0.220   4.4701   -0.9286   -6.4139
 DGG  H232  H  HCH2   0   0.233   5.5074   -1.1102   -7.8105
 DGG  H241  H  HCH2   0   0.217   3.9863   -3.4018   -6.4777
 DGG  H242  H  HCH2   0   0.213   4.9851   -3.5393   -7.9096
 DGG  H251  H  HCH2   0   0.209   2.4222   -1.8974   -7.6539
 DGG  H252  H  HCH2   0   0.207   3.4386   -1.9072   -9.0820
 DGG  H261  H  HCH2   0   0.207   3.1086   -4.3682   -9.3118
 DGG  H262  H  HCH2   0   0.208   2.1023   -4.3779   -7.8805
 DGG  H271  H  HCH2   0   0.208   1.4616   -2.8046  -10.4183
 DGG  H272  H  HCH2   0   0.221   0.4408   -2.9118   -9.0009
 DGG  H281  H  HCH2   0   0.214   0.2933   -5.4096   -9.3308
 DGG  H282  H  HCH2   0   0.220   1.2952   -5.2654  -10.7496
 DGG  H291  H  HCH1   0   0.236  -0.4871   -3.7614  -11.8098
 DGG  H301  H  HCH1   0   0.236  -2.7401   -3.7674  -10.9573
 DGG  H391  H  HCH2   0   0.232  -1.4174   -6.5572  -10.8832
 DGG  H392  H  HCH2   0   0.242  -1.9881   -5.6727  -12.3654
 DGG  H311  H  HCH2   0   0.214  -1.6720   -5.3861   -8.5659
 DGG  H312  H  HCH2   0   0.220  -3.3622   -5.2667   -8.9734
 DGG  H321  H  HCH2   0   0.220  -1.6054   -2.8664   -8.2826
 DGG  H322  H  HCH2   0   0.208  -3.3151   -2.8126   -8.6454
 DGG  H331  H  HCH2   0   0.206  -2.0364   -4.2836   -6.2934
 DGG  H332  H  HCH2   0   0.206  -3.7451   -4.3311   -6.6689
 DGG  H341  H  HCH2   0   0.205  -3.8922   -1.8586   -6.3736
 DGG  H342  H  HCH2   0   0.206  -2.1799   -1.7883   -6.0179
 DGG  H351  H  HCH2   0   0.210  -4.2339   -3.3431   -4.3792
 DGG  H352  H  HCH2   0   0.209  -2.5260   -3.2404   -4.0184
 DGG  H361  H  HCH3   0   0.225  -3.7956   -1.6201   -2.6181
 DGG  H362  H  HCH3   0   0.215  -4.4613   -0.8610   -4.0610
 DGG  H363  H  HCH3   0   0.216  -2.7374   -0.7470   -3.7223
 DGG  H181  H  HCH2   0   0.236   7.3084    0.7596   -3.0555
 DGG  H182  H  HCH2   0   0.232   8.9023    0.9879   -2.3537
 DGG  H401  H  HCH2   0   0.218   4.1492   -0.4330   -1.8219
 DGG  H402  H  HCH2   0   0.199   5.2994   -0.8338   -3.1003
 DGG  H411  H  HCH1   0   0.210   3.3505   -2.7467   -1.7526
 DGG  H421  H  HOH1   0   0.449   5.3970   -3.6437   -2.5311
 DGG  H431  H  HCH2   0   0.222   3.4605   -1.6410   -4.5905
 DGG  H432  H  HCH2   0   0.207   2.3686   -1.1008   -3.3197
 DGG  H441  H  HOH1   0   0.446   1.4654   -3.2101   -3.3831

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
 DGG  C16  C15   single  1.522  0.020  1.522
 DGG  C16  H161  single  0.970  0.020  1.090
 DGG  C16  H162  single  0.970  0.020  1.090
 DGG  C16  H163  single  0.970  0.020  1.090
 DGG  C15  C14   single  1.524  0.020  1.524
 DGG  C15  H151  single  0.970  0.020  1.090
 DGG  C15  H152  single  0.970  0.020  1.090
 DGG  C14  C13   single  1.523  0.020  1.523
 DGG  C14  H141  single  0.970  0.020  1.090
 DGG  C14  H142  single  0.970  0.020  1.090
 DGG  C13  C12   single  1.524  0.020  1.524
 DGG  C13  H131  single  0.970  0.020  1.090
 DGG  C13  H132  single  0.970  0.020  1.090
 DGG  C12  C11   single  1.523  0.020  1.523
 DGG  C12  H121  single  0.970  0.020  1.090
 DGG  C12  H122  single  0.970  0.020  1.090
 DGG  C11  C10   single  1.524  0.020  1.524
 DGG  C11  H111  single  0.970  0.020  1.090
 DGG  C11  H112  single  0.970  0.020  1.090
 DGG  C10  C9    single  1.523  0.020  1.523
 DGG  C10  H101  single  0.970  0.020  1.090
 DGG  C10  H102  single  0.970  0.020  1.090
 DGG  C9   C8    single  1.524  0.020  1.524
 DGG  C9   HC91  single  0.970  0.020  1.090
 DGG  C9   HC92  single  0.970  0.020  1.090
 DGG  C8   C7    single  1.523  0.020  1.523
 DGG  C8   HC81  single  0.970  0.020  1.090
 DGG  C8   HC82  single  0.970  0.020  1.090
 DGG  C7   C6    single  1.524  0.020  1.524
 DGG  C7   HC71  single  0.970  0.020  1.090
 DGG  C7   HC72  single  0.970  0.020  1.090
 DGG  C6   C5    single  1.523  0.020  1.523
 DGG  C6   HC61  single  0.970  0.020  1.090
 DGG  C6   HC62  single  0.970  0.020  1.090
 DGG  C5   C4    single  1.524  0.020  1.524
 DGG  C5   HC51  single  0.970  0.020  1.090
 DGG  C5   HC52  single  0.970  0.020  1.090
 DGG  C4   C3    single  1.523  0.020  1.523
 DGG  C4   HC41  single  0.970  0.020  1.090
 DGG  C4   HC42  single  0.970  0.020  1.090
 DGG  C3   C2    single  1.520  0.020  1.520
 DGG  C3   HC31  single  0.970  0.020  1.090
 DGG  C3   HC32  single  0.970  0.020  1.090
 DGG  C2   C1    single  1.504  0.020  1.504
 DGG  C2   HC21  single  0.970  0.020  1.090
 DGG  C2   HC22  single  0.970  0.020  1.090
 DGG  C1   O1    double  1.206  0.020  1.206
 DGG  C1   O17   single  1.330  0.020  1.330
 DGG  O17  C17   single  1.427  0.020  1.427
 DGG  C17  C19   single  1.513  0.020  1.513
 DGG  C17  H171  single  0.970  0.020  1.090
 DGG  C17  H172  single  0.970  0.020  1.090
 DGG  C19  O19   single  1.430  0.020  1.430
 DGG  C19  C18   single  1.517  0.020  1.517
 DGG  C19  H191  single  0.970  0.020  1.090
 DGG  O19  C21   single  1.331  0.020  1.331
 DGG  C21  O21   double  1.206  0.020  1.206
 DGG  C21  C22   single  1.502  0.020  1.502
 DGG  C22  C23   single  1.519  0.020  1.519
 DGG  C22  H221  single  0.970  0.020  1.090
 DGG  C22  H222  single  0.970  0.020  1.090
 DGG  C23  C24   single  1.523  0.020  1.523
 DGG  C23  H231  single  0.970  0.020  1.090
 DGG  C23  H232  single  0.970  0.020  1.090
 DGG  C24  C25   single  1.522  0.020  1.522
 DGG  C24  H241  single  0.970  0.020  1.090
 DGG  C24  H242  single  0.970  0.020  1.090
 DGG  C25  C26   single  1.523  0.020  1.523
 DGG  C25  H251  single  0.970  0.020  1.090
 DGG  C25  H252  single  0.970  0.020  1.090
 DGG  C26  C27   single  1.523  0.020  1.523
 DGG  C26  H261  single  0.970  0.020  1.090
 DGG  C26  H262  single  0.970  0.020  1.090
 DGG  C27  C28   single  1.524  0.020  1.524
 DGG  C27  H271  single  0.970  0.020  1.090
 DGG  C27  H272  single  0.970  0.020  1.090
 DGG  C28  C29   single  1.508  0.020  1.508
 DGG  C28  H281  single  0.970  0.020  1.090
 DGG  C28  H282  single  0.970  0.020  1.090
 DGG  C29  C30   single  1.506  0.020  1.506
 DGG  C29  C39   single  1.500  0.020  1.500
 DGG  C29  H291  single  0.970  0.020  1.090
 DGG  C30  C39   single  1.500  0.020  1.500
 DGG  C30  C31   single  1.509  0.020  1.509
 DGG  C30  H301  single  0.970  0.020  1.090
 DGG  C39  H391  single  0.970  0.020  1.090
 DGG  C39  H392  single  0.970  0.020  1.090
 DGG  C31  C32   single  1.525  0.020  1.525
 DGG  C31  H311  single  0.970  0.020  1.090
 DGG  C31  H312  single  0.970  0.020  1.090
 DGG  C32  C33   single  1.524  0.020  1.524
 DGG  C32  H321  single  0.970  0.020  1.090
 DGG  C32  H322  single  0.970  0.020  1.090
 DGG  C33  C34   single  1.523  0.020  1.523
 DGG  C33  H331  single  0.970  0.020  1.090
 DGG  C33  H332  single  0.970  0.020  1.090
 DGG  C34  C35   single  1.524  0.020  1.524
 DGG  C34  H341  single  0.970  0.020  1.090
 DGG  C34  H342  single  0.970  0.020  1.090
 DGG  C35  C36   single  1.523  0.020  1.523
 DGG  C35  H351  single  0.970  0.020  1.090
 DGG  C35  H352  single  0.970  0.020  1.090
 DGG  C36  H361  single  0.970  0.020  1.090
 DGG  C36  H362  single  0.970  0.020  1.090
 DGG  C36  H363  single  0.970  0.020  1.090
 DGG  C18  OP2   single  1.410  0.020  1.410
 DGG  C18  H181  single  0.970  0.020  1.090
 DGG  C18  H182  single  0.970  0.020  1.090
 DGG  P    OP1   deloc   1.496  0.020  1.496
 DGG  P    OP2   single  1.645  0.020  1.645
 DGG  P    OP3   deloc   1.492  0.020  1.492
 DGG  P    OP4   single  1.645  0.020  1.645
 DGG  OP4  C40   single  1.414  0.020  1.414
 DGG  C40  C41   single  1.519  0.020  1.519
 DGG  C40  H401  single  0.970  0.020  1.090
 DGG  C40  H402  single  0.970  0.020  1.090
 DGG  C41  O42   single  1.410  0.020  1.410
 DGG  C41  C43   single  1.519  0.020  1.519
 DGG  C41  H411  single  0.970  0.020  1.090
 DGG  O42  H421  single  0.850  0.020  0.980
 DGG  C43  O44   single  1.406  0.020  1.406
 DGG  C43  H431  single  0.970  0.020  1.090
 DGG  C43  H432  single  0.970  0.020  1.090
 DGG  O44  H441  single  0.850  0.020  0.980

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
 DGG  H163  C16  H162  107.67  3.000
 DGG  H163  C16  H161  107.46  3.000
 DGG  H162  C16  H161  107.62  3.000
 DGG  H163  C16  C15   111.14  3.000
 DGG  H162  C16  C15   111.67  3.000
 DGG  H161  C16  C15   111.09  3.000
 DGG  H152  C15  H151  106.00  3.000
 DGG  H152  C15  C14   109.19  3.000
 DGG  H151  C15  C14   109.29  3.000
 DGG  H152  C15  C16   109.66  3.000
 DGG  H151  C15  C16   109.55  3.000
 DGG  C14   C15  C16   112.91  3.000
 DGG  H142  C14  H141  105.96  3.000
 DGG  H142  C14  C13   109.38  3.000
 DGG  H141  C14  C13   109.42  3.000
 DGG  H142  C14  C15   109.25  3.000
 DGG  H141  C14  C15   109.29  3.000
 DGG  C13   C14  C15   113.28  3.000
 DGG  H132  C13  H131  105.94  3.000
 DGG  H132  C13  C12   109.31  3.000
 DGG  H131  C13  C12   109.23  3.000
 DGG  H132  C13  C14   109.28  3.000
 DGG  H131  C13  C14   109.35  3.000
 DGG  C12   C13  C14   113.45  3.000
 DGG  H122  C12  H121  105.98  3.000
 DGG  H122  C12  C11   109.35  3.000
 DGG  H121  C12  C11   109.43  3.000
 DGG  H122  C12  C13   109.34  3.000
 DGG  H121  C12  C13   109.35  3.000
 DGG  C11   C12  C13   113.15  3.000
 DGG  H112  C11  H111  105.94  3.000
 DGG  H112  C11  C10   109.31  3.000
 DGG  H111  C11  C10   109.20  3.000
 DGG  H112  C11  C12   109.28  3.000
 DGG  H111  C11  C12   109.31  3.000
 DGG  C10   C11  C12   113.52  3.000
 DGG  H102  C10  H101  105.99  3.000
 DGG  H102  C10  C9    109.46  3.000
 DGG  H101  C10  C9    109.35  3.000
 DGG  H102  C10  C11   109.35  3.000
 DGG  H101  C10  C11   109.35  3.000
 DGG  C9    C10  C11   113.09  3.000
 DGG  HC92  C9   HC91  105.93  3.000
 DGG  HC92  C9   C8    109.17  3.000
 DGG  HC91  C9   C8    109.30  3.000
 DGG  HC92  C9   C10   109.30  3.000
 DGG  HC91  C9   C10   109.29  3.000
 DGG  C8    C9   C10   113.57  3.000
 DGG  HC82  C8   HC81  105.99  3.000
 DGG  HC82  C8   C7    109.36  3.000
 DGG  HC81  C8   C7    109.48  3.000
 DGG  HC82  C8   C9    109.36  3.000
 DGG  HC81  C8   C9    109.35  3.000
 DGG  C7    C8   C9    113.05  3.000
 DGG  HC72  C7   HC71  105.92  3.000
 DGG  HC72  C7   C6    109.14  3.000
 DGG  HC71  C7   C6    109.30  3.000
 DGG  HC72  C7   C8    109.30  3.000
 DGG  HC71  C7   C8    109.29  3.000
 DGG  C6    C7   C8    113.60  3.000
 DGG  HC62  C6   HC61  106.02  3.000
 DGG  HC62  C6   C5    109.38  3.000
 DGG  HC61  C6   C5    109.51  3.000
 DGG  HC62  C6   C7    109.37  3.000
 DGG  HC61  C6   C7    109.35  3.000
 DGG  C5    C6   C7    112.97  3.000
 DGG  HC52  C5   HC51  105.96  3.000
 DGG  HC52  C5   C4    109.12  3.000
 DGG  HC51  C5   C4    109.31  3.000
 DGG  HC52  C5   C6    109.32  3.000
 DGG  HC51  C5   C6    109.32  3.000
 DGG  C4    C5   C6    113.54  3.000
 DGG  HC42  C4   HC41  106.08  3.000
 DGG  HC42  C4   C3    109.59  3.000
 DGG  HC41  C4   C3    109.62  3.000
 DGG  HC42  C4   C5    109.40  3.000
 DGG  HC41  C4   C5    109.40  3.000
 DGG  C3    C4   C5    112.55  3.000
 DGG  HC32  C3   HC31  106.37  3.000
 DGG  HC32  C3   C2    109.84  3.000
 DGG  HC31  C3   C2    109.58  3.000
 DGG  HC32  C3   C4    109.33  3.000
 DGG  HC31  C3   C4    109.33  3.000
 DGG  C2    C3   C4    112.21  3.000
 DGG  HC22  C2   HC21  105.44  3.000
 DGG  HC22  C2   C1    108.72  3.000
 DGG  HC21  C2   C1    107.69  3.000
 DGG  HC22  C2   C3    110.77  3.000
 DGG  HC21  C2   C3    110.32  3.000
 DGG  C1    C2   C3    113.53  3.000
 DGG  O17   C1   O1    123.05  3.000
 DGG  O17   C1   C2    111.57  3.000
 DGG  O1    C1   C2    125.38  3.000
 DGG  C17   O17  C1    117.77  3.000
 DGG  H172  C17  H171  108.26  3.000
 DGG  H172  C17  C19   108.99  3.000
 DGG  H171  C17  C19   111.34  3.000
 DGG  H172  C17  O17   110.64  3.000
 DGG  H171  C17  O17   110.44  3.000
 DGG  C19   C17  O17   107.17  3.000
 DGG  H191  C19  C18   107.95  3.000
 DGG  H191  C19  O19   110.44  3.000
 DGG  C18   C19  O19   110.64  3.000
 DGG  H191  C19  C17   109.28  3.000
 DGG  C18   C19  C17   112.09  3.000
 DGG  O19   C19  C17   106.45  3.000
 DGG  C21   O19  C19   119.44  3.000
 DGG  C22   C21  O21   125.47  3.000
 DGG  C22   C21  O19   110.90  3.000
 DGG  O21   C21  O19   123.62  3.000
 DGG  H222  C22  H221  105.47  3.000
 DGG  H222  C22  C23   110.53  3.000
 DGG  H221  C22  C23   110.28  3.000
 DGG  H222  C22  C21   108.10  3.000
 DGG  H221  C22  C21   107.84  3.000
 DGG  C23   C22  C21   114.21  3.000
 DGG  H232  C23  H231  106.18  3.000
 DGG  H232  C23  C24   109.69  3.000
 DGG  H231  C23  C24   109.55  3.000
 DGG  H232  C23  C22   110.23  3.000
 DGG  H231  C23  C22   109.98  3.000
 DGG  C24   C23  C22   111.08  3.000
 DGG  H242  C24  H241  106.10  3.000
 DGG  H242  C24  C25   109.40  3.000
 DGG  H241  C24  C25   108.93  3.000
 DGG  H242  C24  C23   109.05  3.000
 DGG  H241  C24  C23   109.44  3.000
 DGG  C25   C24  C23   113.64  3.000
 DGG  H252  C25  H251  106.27  3.000
 DGG  H252  C25  C26   109.40  3.000
 DGG  H251  C25  C26   109.61  3.000
 DGG  H252  C25  C24   109.61  3.000
 DGG  H251  C25  C24   109.42  3.000
 DGG  C26   C25  C24   112.35  3.000
 DGG  H262  C26  H261  105.93  3.000
 DGG  H262  C26  C27   109.10  3.000
 DGG  H261  C26  C27   109.20  3.000
 DGG  H262  C26  C25   109.32  3.000
 DGG  H261  C26  C25   108.96  3.000
 DGG  C27   C26  C25   114.02  3.000
 DGG  H272  C27  H271  106.05  3.000
 DGG  H272  C27  C28   109.83  3.000
 DGG  H271  C27  C28   109.27  3.000
 DGG  H272  C27  C26   109.68  3.000
 DGG  H271  C27  C26   109.52  3.000
 DGG  C28   C27  C26   112.30  3.000
 DGG  H282  C28  H281  105.48  3.000
 DGG  H282  C28  C29   108.78  3.000
 DGG  H281  C28  C29   110.29  3.000
 DGG  H282  C28  C27   108.74  3.000
 DGG  H281  C28  C27   109.48  3.000
 DGG  C29   C28  C27   113.73  3.000
 DGG  H291  C29  C39   115.23  3.000
 DGG  H291  C29  C30   114.59  3.000
 DGG  C39   C29  C30    59.87  3.000
 DGG  H291  C29  C28   113.41  3.000
 DGG  C39   C29  C28   120.38  3.000
 DGG  C30   C29  C28   123.29  3.000
 DGG  H301  C30  C31   113.25  3.000
 DGG  H301  C30  C39   114.90  3.000
 DGG  C31   C30  C39   120.86  3.000
 DGG  H301  C30  C29   114.50  3.000
 DGG  C31   C30  C29   123.47  3.000
 DGG  C39   C30  C29    59.88  3.000
 DGG  H392  C39  H391  113.93  3.000
 DGG  H392  C39  C30   119.10  3.000
 DGG  H391  C39  C30   117.22  3.000
 DGG  H392  C39  C29   119.19  3.000
 DGG  H391  C39  C29   117.00  3.000
 DGG  C30   C39  C29    60.25  3.000
 DGG  H312  C31  H311  105.46  3.000
 DGG  H312  C31  C32   108.75  3.000
 DGG  H311  C31  C32   109.66  3.000
 DGG  H312  C31  C30   108.74  3.000
 DGG  H311  C31  C30   110.56  3.000
 DGG  C32   C31  C30   113.35  3.000
 DGG  H322  C32  H321  105.96  3.000
 DGG  H322  C32  C33   109.47  3.000
 DGG  H321  C32  C33   109.36  3.000
 DGG  H322  C32  C31   109.05  3.000
 DGG  H321  C32  C31   109.82  3.000
 DGG  C33   C32  C31   112.95  3.000
 DGG  H332  C33  H331  105.98  3.000
 DGG  H332  C33  C34   109.24  3.000
 DGG  H331  C33  C34   109.39  3.000
 DGG  H332  C33  C32   109.36  3.000
 DGG  H331  C33  C32   109.21  3.000
 DGG  C34   C33  C32   113.39  3.000
 DGG  H342  C34  H341  106.00  3.000
 DGG  H342  C34  C35   109.26  3.000
 DGG  H341  C34  C35   109.26  3.000
 DGG  H342  C34  C33   109.52  3.000
 DGG  H341  C34  C33   109.22  3.000
 DGG  C35   C34  C33   113.33  3.000
 DGG  H352  C35  H351  106.03  3.000
 DGG  H352  C35  C36   109.48  3.000
 DGG  H351  C35  C36   109.62  3.000
 DGG  H352  C35  C34   109.29  3.000
 DGG  H351  C35  C34   109.27  3.000
 DGG  C36   C35  C34   112.92  3.000
 DGG  H363  C36  H362  107.49  3.000
 DGG  H363  C36  H361  107.61  3.000
 DGG  H362  C36  H361  107.59  3.000
 DGG  H363  C36  C35   111.10  3.000
 DGG  H362  C36  C35   111.22  3.000
 DGG  H361  C36  C35   111.63  3.000
 DGG  H182  C18  H181  106.74  3.000
 DGG  H182  C18  OP2   111.16  3.000
 DGG  H181  C18  OP2   112.33  3.000
 DGG  H182  C18  C19   108.17  3.000
 DGG  H181  C18  C19   109.35  3.000
 DGG  OP2   C18  C19   108.98  3.000
 DGG  OP4   P    OP3   104.95  3.000
 DGG  OP4   P    OP2   101.22  3.000
 DGG  OP3   P    OP2   106.32  3.000
 DGG  OP4   P    OP1   109.69  3.000
 DGG  OP3   P    OP1   123.21  3.000
 DGG  OP2   P    OP1   109.22  3.000
 DGG  P     OP2  C18   122.34  3.000
 DGG  C40   OP4  P     120.48  3.000
 DGG  H402  C40  H401  107.33  3.000
 DGG  H402  C40  C41   109.29  3.000
 DGG  H401  C40  C41   109.74  3.000
 DGG  H402  C40  OP4   111.60  3.000
 DGG  H401  C40  OP4   111.00  3.000
 DGG  C41   C40  OP4   107.87  3.000
 DGG  H411  C41  C43   108.43  3.000
 DGG  H411  C41  O42   110.33  3.000
 DGG  C43   C41  O42   108.58  3.000
 DGG  H411  C41  C40   107.80  3.000
 DGG  C43   C41  C40   110.08  3.000
 DGG  O42   C41  C40   111.56  3.000
 DGG  H421  O42  C41   107.66  3.000
 DGG  H432  C43  H431  106.96  3.000
 DGG  H432  C43  O44   111.83  3.000
 DGG  H431  C43  O44   106.60  3.000
 DGG  H432  C43  C41   108.30  3.000
 DGG  H431  C43  C41   109.34  3.000
 DGG  O44   C43  C41   113.58  3.000
 DGG  H441  O44  C43   108.22  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
 DGG  Var_01  C39   C30  C29  C28  -108.57  30.0  1
 DGG  Var_02  C31   C30  C39  C29  -113.33  30.0  1
 DGG  Var_03  C30   C29  C28  C27   -92.74  30.0  3
 DGG  Var_04  C32   C31  C30  C29    93.41  30.0  3
 DGG  Var_05  C29   C28  C27  C26  -179.76  30.0  3
 DGG  Var_06  C33   C32  C31  C30  -179.00  30.0  3
 DGG  Var_07  C13   C14  C15  C16   179.77  30.0  3
 DGG  Var_08  C12   C13  C14  C15   179.51  30.0  3
 DGG  Var_09  C11   C12  C13  C14   179.94  30.0  3
 DGG  Var_10  C10   C11  C12  C13   179.55  30.0  3
 DGG  Var_11  C9    C10  C11  C12  -179.86  30.0  3
 DGG  Var_12  C8    C9   C10  C11   179.54  30.0  3
 DGG  Var_13  C7    C8   C9   C10  -179.79  30.0  3
 DGG  Var_14  C6    C7   C8   C9    179.50  30.0  3
 DGG  Var_15  C5    C6   C7   C8   -179.78  30.0  3
 DGG  Var_16  C4    C5   C6   C7    179.39  30.0  3
 DGG  Var_17  C3    C4   C5   C6   -179.91  30.0  3
 DGG  Var_18  C2    C3   C4   C5    179.18  30.0  3
 DGG  Var_19  C1    C2   C3   C4    179.59  30.0  3
 DGG  Var_20  O1    C1   C2   C3     -8.70  30.0  3
 DGG  Var_21  C19   C17  O17  C1   -179.75  30.0  3
 DGG  Var_22  O21   C21  O19  C19     0.23  30.0  3
 DGG  Var_23  C23   C22  C21  O19   176.71  30.0  3
 DGG  Var_24  C24   C23  C22  C21  -177.19  30.0  3
 DGG  Var_25  C25   C24  C23  C22   177.39  30.0  3
 DGG  Var_26  C26   C25  C24  C23   175.59  30.0  3
 DGG  Var_27  C27   C26  C25  C24   179.31  30.0  3
 DGG  Var_28  C28   C27  C26  C25   176.16  30.0  3
 DGG  Var_29  C34   C33  C32  C31  -176.15  30.0  3
 DGG  Var_30  C35   C34  C33  C32  -179.06  30.0  3
 DGG  Var_31  C36   C35  C34  C33  -178.81  30.0  3
 DGG  Var_32  OP1   P    OP2  C18    -8.94  30.0  2
 DGG  Var_33  C41   C40  OP4  P     174.46  30.0  3
 DGG  Var_34  H161  C16  C15  C14   -60.16  30.0  3
 DGG  Var_35  H361  C36  C35  C34  -179.09  30.0  3
 DGG  Var_36  H181  C18  OP2  P     -36.99  30.0  2

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
 DGG  chir_01  C19  C17  O19  C18  negativ
 DGG  chir_05  C41  O42  C40  C43  negativ
 DGG  chir_06  C29  C28  C30  C39  both
 DGG  chir_07  C30  C29  C39  C31  both

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
 DGG  plan-1  C2   0.020
 DGG  plan-1  C1   0.020
 DGG  plan-1  O1   0.020
 DGG  plan-1  O17  0.020
 DGG  plan-2  O19  0.020
 DGG  plan-2  C21  0.020
 DGG  plan-2  O21  0.020
 DGG  plan-2  C22  0.020

