# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jul  8 17:29:44 2020
#   Inital geometry file: a 252 line input string
#   Ligand name: (3beta,5beta,12beta)-3-{[2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl]oxy}-12,14-dihydroxycard-20(22)-enolide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]3[C@@H](O)C[C@@H](O[C@@H]3C)O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]7(C)[C@H](CC[C@]67O)C8=CC(=O)OC8)C4
#
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
 DGX  DGX  (3beta,5beta,12beta)-3-{[2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl]oxy}-12,14-dihydroxycard-20(22)-enolide  ligand  119  55  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_DGX
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
 DGX  C1    C  CH2   0  -0.421    2.9589  -0.3987  -0.8626
 DGX  C2    C  CH2   0  -0.451    2.5356  -0.6422   0.5786
 DGX  C3    C  CH1   0   0.032    2.0718   0.6535   1.2338
 DGX  O3    O  O2    0  -0.509    0.9023   1.1729   0.6023
 DGX  C4    C  CH2   0  -0.445    3.1632   1.7059   1.1194
 DGX  C5    C  CH1   0  -0.206    3.6253   1.9523  -0.3223
 DGX  C6    C  CH2   0  -0.433    4.7157   3.0216  -0.3651
 DGX  C7    C  CH2   0  -0.454    6.0355   2.5258   0.2097
 DGX  C8    C  CH1   0  -0.231    6.5100   1.2426  -0.4756
 DGX  C9    C  CH1   0  -0.231    5.4185   0.1614  -0.4292
 DGX  C10   C  CT    0  -0.059    4.0735   0.6516  -1.0337
 DGX  C11   C  CH2   0  -0.483    5.9303  -1.1286  -1.0633
 DGX  C12   C  CH1   0   0.091    7.2100  -1.6093  -0.3980
 DGX  O12   O  OH1   0  -0.672    7.6626  -2.8218  -0.9647
 DGX  C13   C  CT    0  -0.091    8.3543  -0.5798  -0.4924
 DGX  C14   C  CT    0   0.308    7.8563   0.7638   0.0967
 DGX  O14   O  OH1   0  -0.680    8.8688   1.7109  -0.2133
 DGX  C15   C  CH2   0  -0.511    7.8747   0.5154   1.6077
 DGX  C16   C  CH2   0  -0.430    9.1411  -0.3098   1.8493
 DGX  C17   C  CH1   0  -0.324    9.4613  -1.0362   0.5162
 DGX  C18   C  CH3   0  -0.683    8.8380  -0.4724  -1.9377
 DGX  C19   C  CH3   0  -0.672    4.2017   0.9121  -2.5402
 DGX  C1X   C  CH1   0   0.340   -0.3130   0.8636   1.1702
 DGX  C1Y   C  CH1   0   0.325   -5.2781  -0.6503   0.5552
 DGX  C1Z   C  CH1   0   0.326  -10.2816   0.0801  -0.7743
 DGX  C20   C  CR5   0   0.161   10.8770  -0.8497   0.0834
 DGX  C21   C  CH2   0  -0.200   11.6017   0.4534  -0.0757
 DGX  O21   O  O     0  -0.459   12.9395   0.0932  -0.4056
 DGX  C22   C  CR15  0  -0.474   11.7505  -1.8289  -0.1695
 DGX  C23   C  CR5   0   0.556   13.0515  -1.2438  -0.4811
 DGX  O23   O  O     0  -0.454   14.0973  -1.7752  -0.7582
 DGX  C2X   C  CH2   0  -0.543   -1.3583   1.8328   0.6468
 DGX  C2Y   C  CH2   0  -0.545   -6.3846  -1.4064   1.2648
 DGX  C2Z   C  CH2   0  -0.541  -11.1410   0.2675  -2.0109
 DGX  C3X   C  CH1   0  -0.011   -2.7446   1.4590   1.1619
 DGX  O3X   O  OH1   0  -0.670   -2.8439   1.6222   2.5613
 DGX  C3Y   C  CH1   0  -0.012   -7.5939  -1.5558   0.3437
 DGX  O3Y   O  OH1   0  -0.669   -7.3053  -2.3735  -0.7698
 DGX  C3Z   C  CH1   0  -0.019  -12.5857   0.5593  -1.6167
 DGX  O3Z   O  OH1   0  -0.670  -12.7110   1.8038  -0.9619
 DGX  C4X   C  CH1   0   0.047   -3.0158  -0.0096   0.8492
 DGX  O4X   O  O2    0  -0.510   -4.2311  -0.4387   1.4305
 DGX  C4Y   C  CH1   0   0.048   -7.9917  -0.1814  -0.1899
 DGX  O4Y   O  O2    0  -0.509   -9.0085  -0.2852  -1.1651
 DGX  C4Z   C  CH1   0   0.046  -13.0700  -0.5227  -0.6606
 DGX  O4Z   O  OH1   0  -0.672  -14.3738  -0.2004  -0.2416
 DGX  C5X   C  CH1   0   0.024   -1.8828  -0.9058   1.3631
 DGX  O5X   O  O2    0  -0.500   -0.6588  -0.4575   0.8095
 DGX  C5Y   C  CH1   0   0.022   -6.7945   0.5385  -0.8232
 DGX  O5Y   O  O2    0  -0.498   -5.7470   0.6081   0.1281
 DGX  C5Z   C  CH1   0   0.013  -12.1066  -0.6756   0.5261
 DGX  O5Z   O  O2    0  -0.499  -10.8041  -0.9484   0.0349
 DGX  C6X   C  CH3   0  -0.684   -2.0646  -2.3545   0.9592
 DGX  C6Y   C  CH3   0  -0.686   -7.1258   1.9557  -1.2416
 DGX  C6Z   C  CH3   0  -0.699  -12.4943  -1.8155   1.4451
 DGX  H1    H  HCH2  0   0.228    3.2489  -1.3415  -1.3319
 DGX  H1A   H  HCH2  0   0.222    2.0846  -0.0532  -1.4234
 DGX  H2    H  HCH2  0   0.241    1.7451  -1.3928   0.6200
 DGX  H2A   H  HCH2  0   0.218    3.3679  -1.0426   1.1656
 DGX  H3    H  HCH1  0   0.225    1.8562   0.4777   2.2962
 DGX  H4    H  HCH2  0   0.233    2.8138   2.6472   1.5545
 DGX  H4A   H  HCH2  0   0.223    3.9980   1.3780   1.7458
 DGX  H5    H  HCH1  0   0.218    2.7608   2.3355  -0.8773
 DGX  H6    H  HCH2  0   0.225    4.8715   3.3559  -1.3947
 DGX  H6A   H  HCH2  0   0.226    4.3817   3.9053   0.1867
 DGX  H7    H  HCH2  0   0.224    6.7836   3.3169   0.1098
 DGX  H7A   H  HCH2  0   0.226    5.9217   2.3464   1.2831
 DGX  H8    H  HCH1  0   0.223    6.7019   1.4796  -1.5300
 DGX  H9    H  HCH1  0   0.219    5.2322  -0.0625   0.6285
 DGX  H11   H  HCH2  0   0.240    5.1820  -1.9198  -0.9652
 DGX  H11A  H  HCH2  0   0.228    6.1002  -0.9966  -2.1351
 DGX  H12   H  HCH1  0   0.212    6.9842  -1.7725   0.6671
 DGX  HO12  H  HOH1  0   0.449    7.0063  -3.4991  -0.7738
 DGX  HO14  H  HOH1  0   0.446    8.7674   2.4740   0.3643
 DGX  H15   H  HCH2  0   0.250    7.8829   1.4475   2.1780
 DGX  H15A  H  HCH2  0   0.239    6.9853  -0.0253   1.9354
 DGX  H16   H  HCH2  0   0.239    9.9635   0.3343   2.1602
 DGX  H16A  H  HCH2  0   0.249    9.0057  -1.0322   2.6536
 DGX  H17   H  HCH1  0   0.269    9.3517  -2.1119   0.6584
 DGX  H18   H  HCH3  0   0.236    8.0315  -0.1803  -2.6117
 DGX  H18A  H  HCH3  0   0.241    9.6241   0.2680  -2.0570
 DGX  H18B  H  HCH3  0   0.240    9.2329  -1.4236  -2.2910
 DGX  H19   H  HCH3  0   0.227    3.2614   1.3042  -2.9337
 DGX  H19A  H  HCH3  0   0.230    4.9808   1.6308  -2.7935
 DGX  H19B  H  HCH3  0   0.229    4.4190  -0.0077  -3.0853
 DGX  H1X   H  HCH1  0   0.177   -0.2562   0.9261   2.2713
 DGX  H1Y   H  HCH1  0   0.183   -4.9360  -1.2225  -0.3247
 DGX  H1Z   H  HCH1  0   0.183  -10.2551   1.0152  -0.1883
 DGX  H21   H  HCH2  0   0.275   11.1955   1.0718  -0.8747
 DGX  H21A  H  HCH2  0   0.264   11.6051   1.0486   0.8394
 DGX  H22   H  HCR5  0   0.275   11.5706  -2.8931  -0.1365
 DGX  H2X   H  HCH2  0   0.253   -1.1121   2.8553   0.9465
 DGX  H2XA  H  HCH2  0   0.243   -1.3542   1.8103  -0.4472
 DGX  H2YA  H  HCH2  0   0.246   -6.6752  -0.8630   2.1686
 DGX  H2ZA  H  HCH2  0   0.244  -11.1041  -0.6418  -2.6178
 DGX  H3X   H  HCH1  0   0.231   -3.4943   2.0722   0.6472
 DGX  HO3X  H  HOH1  0   0.453   -2.6586   2.5437   2.7680
 DGX  H3Y   H  HCH1  0   0.234   -8.4326  -1.9664   0.9189
 DGX  HO3Y  H  HOH1  0   0.453   -7.0471  -3.2422  -0.4467
 DGX  H3Z   H  HCH1  0   0.233  -13.2139   0.5335  -2.5177
 DGX  HO3Z  H  HOH1  0   0.454  -12.4030   2.4901  -1.5620
 DGX  H4X   H  HCH1  0   0.230   -3.0512  -0.1146  -0.2448
 DGX  H4Y   H  HCH1  0   0.230   -8.3306   0.4232   0.6642
 DGX  H4Z   H  HCH1  0   0.216  -13.0565  -1.4701  -1.2205
 DGX  HO4Z  H  HOH1  0   0.456  -14.7930  -0.9983   0.0929
 DGX  H5X   H  HCH1  0   0.214   -1.8438  -0.8418   2.4611
 DGX  H5Y   H  HCH1  0   0.216   -6.4614  -0.0279  -1.7058
 DGX  H5Z   H  HCH1  0   0.213  -12.1005   0.2617   1.1026
 DGX  H6X   H  HCH3  0   0.225   -2.1252  -2.4577  -0.1260
 DGX  H6XA  H  HCH3  0   0.241   -1.2292  -2.9593   1.3137
 DGX  H6XB  H  HCH3  0   0.235   -2.9757  -2.7647   1.3920
 DGX  H6Y   H  HCH3  0   0.225   -7.5008   2.5399  -0.3988
 DGX  H6YA  H  HCH3  0   0.242   -6.2408   2.4552  -1.6368
 DGX  H6YB  H  HCH3  0   0.237   -7.8824   1.9607  -2.0239
 DGX  H6Z   H  HCH3  0   0.228  -12.5534  -2.7605   0.9013
 DGX  H6ZA  H  HCH3  0   0.246  -11.7666  -1.9274   2.2491
 DGX  H6ZB  H  HCH3  0   0.233  -13.4617  -1.6285   1.9099
 DGX  H2Y   H  HCH2  0   0.256   -6.0303  -2.3913   1.5819
 DGX  H2Z   H  HCH2  0   0.255  -10.7445   1.0801  -2.6258

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
 DGX  C1   C2    single  1.522  0.020  1.522
 DGX  C1   C10   single  1.541  0.020  1.541
 DGX  C2   C3    single  1.524  0.020  1.524
 DGX  C3   O3    single  1.427  0.020  1.427
 DGX  C3   C4    single  1.520  0.020  1.520
 DGX  O3   C1X   single  1.377  0.020  1.377
 DGX  C4   C5    single  1.534  0.020  1.534
 DGX  C5   C6    single  1.528  0.020  1.528
 DGX  C5   C10   single  1.549  0.020  1.549
 DGX  C6   C7    single  1.523  0.020  1.523
 DGX  C7   C8    single  1.530  0.020  1.530
 DGX  C8   C9    single  1.537  0.020  1.537
 DGX  C8   C14   single  1.539  0.020  1.539
 DGX  C9   C10   single  1.554  0.020  1.554
 DGX  C9   C11   single  1.526  0.020  1.526
 DGX  C10  C19   single  1.534  0.020  1.534
 DGX  C11  C12   single  1.520  0.020  1.520
 DGX  C12  O12   single  1.413  0.020  1.413
 DGX  C12  C13   single  1.542  0.020  1.542
 DGX  C13  C14   single  1.549  0.020  1.549
 DGX  C13  C17   single  1.565  0.020  1.565
 DGX  C13  C18   single  1.528  0.020  1.528
 DGX  C14  O14   single  1.421  0.020  1.421
 DGX  C14  C15   single  1.531  0.020  1.531
 DGX  C15  C16   single  1.531  0.020  1.531
 DGX  C16  C17   single  1.552  0.020  1.552
 DGX  C17  C20   single  1.492  0.020  1.492
 DGX  C1X  C2X   single  1.518  0.020  1.518
 DGX  C1X  O5X   single  1.412  0.020  1.412
 DGX  C1Y  C2Y   single  1.516  0.020  1.516
 DGX  C1Y  O4X   single  1.381  0.020  1.381
 DGX  C1Y  O5Y   single  1.409  0.020  1.409
 DGX  C1Z  C2Z   single  1.518  0.020  1.518
 DGX  C1Z  O4Y   single  1.381  0.020  1.381
 DGX  C1Z  O5Z   single  1.409  0.020  1.409
 DGX  C20  C21   single  1.500  0.020  1.500
 DGX  C20  C22   double  1.336  0.020  1.336
 DGX  C21  O21   single  1.424  0.020  1.424
 DGX  O21  C23   single  1.344  0.020  1.344
 DGX  C22  C23   single  1.460  0.020  1.460
 DGX  C23  O23   double  1.205  0.020  1.205
 DGX  C2X  C3X   single  1.525  0.020  1.525
 DGX  C2Y  C3Y   single  1.527  0.020  1.527
 DGX  C2Z  C3Z   single  1.526  0.020  1.526
 DGX  C3X  O3X   single  1.412  0.020  1.412
 DGX  C3X  C4X   single  1.526  0.020  1.526
 DGX  C3Y  O3Y   single  1.411  0.020  1.411
 DGX  C3Y  C4Y   single  1.527  0.020  1.527
 DGX  C3Z  O3Z   single  1.412  0.020  1.412
 DGX  C3Z  C4Z   single  1.523  0.020  1.523
 DGX  C4X  O4X   single  1.414  0.020  1.414
 DGX  C4X  C5X   single  1.533  0.020  1.533
 DGX  C4Y  O4Y   single  1.413  0.020  1.413
 DGX  C4Y  C5Y   single  1.534  0.020  1.534
 DGX  C4Z  O4Z   single  1.407  0.020  1.407
 DGX  C4Z  C5Z   single  1.536  0.020  1.536
 DGX  C5X  O5X   single  1.416  0.020  1.416
 DGX  C5X  C6X   single  1.515  0.020  1.515
 DGX  C5Y  O5Y   single  1.417  0.020  1.417
 DGX  C5Y  C6Y   single  1.514  0.020  1.514
 DGX  C5Z  O5Z   single  1.419  0.020  1.419
 DGX  C5Z  C6Z   single  1.515  0.020  1.515
 DGX  C1   H1    single  0.970  0.020  1.090
 DGX  C1   H1A   single  0.970  0.020  1.090
 DGX  C2   H2    single  0.970  0.020  1.090
 DGX  C2   H2A   single  0.970  0.020  1.090
 DGX  C3   H3    single  0.970  0.020  1.090
 DGX  C4   H4    single  0.970  0.020  1.090
 DGX  C4   H4A   single  0.970  0.020  1.090
 DGX  C5   H5    single  0.970  0.020  1.090
 DGX  C6   H6    single  0.970  0.020  1.090
 DGX  C6   H6A   single  0.970  0.020  1.090
 DGX  C7   H7    single  0.970  0.020  1.090
 DGX  C7   H7A   single  0.970  0.020  1.090
 DGX  C8   H8    single  0.970  0.020  1.090
 DGX  C9   H9    single  0.970  0.020  1.090
 DGX  C11  H11   single  0.970  0.020  1.090
 DGX  C11  H11A  single  0.970  0.020  1.090
 DGX  C12  H12   single  0.970  0.020  1.090
 DGX  O12  HO12  single  0.850  0.020  0.980
 DGX  O14  HO14  single  0.850  0.020  0.980
 DGX  C15  H15   single  0.970  0.020  1.090
 DGX  C15  H15A  single  0.970  0.020  1.090
 DGX  C16  H16   single  0.970  0.020  1.090
 DGX  C16  H16A  single  0.970  0.020  1.090
 DGX  C17  H17   single  0.970  0.020  1.090
 DGX  C18  H18   single  0.970  0.020  1.090
 DGX  C18  H18A  single  0.970  0.020  1.090
 DGX  C18  H18B  single  0.970  0.020  1.090
 DGX  C19  H19   single  0.970  0.020  1.090
 DGX  C19  H19A  single  0.970  0.020  1.090
 DGX  C19  H19B  single  0.970  0.020  1.090
 DGX  C1X  H1X   single  0.970  0.020  1.090
 DGX  C1Y  H1Y   single  0.970  0.020  1.090
 DGX  C1Z  H1Z   single  0.970  0.020  1.090
 DGX  C21  H21   single  0.970  0.020  1.090
 DGX  C21  H21A  single  0.970  0.020  1.090
 DGX  C22  H22   single  0.930  0.020  1.080
 DGX  C2X  H2X   single  0.970  0.020  1.090
 DGX  C2X  H2XA  single  0.970  0.020  1.090
 DGX  C2Y  H2Y   single  0.970  0.020  1.090
 DGX  C2Y  H2YA  single  0.970  0.020  1.090
 DGX  C2Z  H2Z   single  0.970  0.020  1.090
 DGX  C2Z  H2ZA  single  0.970  0.020  1.090
 DGX  C3X  H3X   single  0.970  0.020  1.090
 DGX  O3X  HO3X  single  0.850  0.020  0.980
 DGX  C3Y  H3Y   single  0.970  0.020  1.090
 DGX  O3Y  HO3Y  single  0.850  0.020  0.980
 DGX  C3Z  H3Z   single  0.970  0.020  1.090
 DGX  O3Z  HO3Z  single  0.850  0.020  0.980
 DGX  C4X  H4X   single  0.970  0.020  1.090
 DGX  C4Y  H4Y   single  0.970  0.020  1.090
 DGX  C4Z  H4Z   single  0.970  0.020  1.090
 DGX  O4Z  HO4Z  single  0.850  0.020  0.980
 DGX  C5X  H5X   single  0.970  0.020  1.090
 DGX  C5Y  H5Y   single  0.970  0.020  1.090
 DGX  C5Z  H5Z   single  0.970  0.020  1.090
 DGX  C6X  H6X   single  0.970  0.020  1.090
 DGX  C6X  H6XA  single  0.970  0.020  1.090
 DGX  C6X  H6XB  single  0.970  0.020  1.090
 DGX  C6Y  H6Y   single  0.970  0.020  1.090
 DGX  C6Y  H6YA  single  0.970  0.020  1.090
 DGX  C6Y  H6YB  single  0.970  0.020  1.090
 DGX  C6Z  H6Z   single  0.970  0.020  1.090
 DGX  C6Z  H6ZA  single  0.970  0.020  1.090
 DGX  C6Z  H6ZB  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
 DGX  H1A   C1   H1    105.32  3.000
 DGX  H1A   C1   C10   107.80  3.000
 DGX  H1    C1   C10   110.40  3.000
 DGX  H1A   C1   C2    108.27  3.000
 DGX  H1    C1   C2    110.04  3.000
 DGX  C10   C1   C2    114.55  3.000
 DGX  H2A   C2   H2    106.20  3.000
 DGX  H2A   C2   C3    108.17  3.000
 DGX  H2    C2   C3    110.37  3.000
 DGX  H2A   C2   C1    110.79  3.000
 DGX  H2    C2   C1    110.35  3.000
 DGX  C3    C2   C1    110.84  3.000
 DGX  H3    C3   C4    108.94  3.000
 DGX  H3    C3   O3    109.00  3.000
 DGX  C4    C3   O3    107.64  3.000
 DGX  H3    C3   C2    109.84  3.000
 DGX  C4    C3   C2    109.73  3.000
 DGX  O3    C3   C2    111.62  3.000
 DGX  C1X   O3   C3    117.33  3.000
 DGX  H4A   C4   H4    105.89  3.000
 DGX  H4A   C4   C5    110.88  3.000
 DGX  H4    C4   C5    109.38  3.000
 DGX  H4A   C4   C3    107.29  3.000
 DGX  H4    C4   C3    109.65  3.000
 DGX  C5    C4   C3    113.46  3.000
 DGX  H5    C5   C10   106.81  3.000
 DGX  H5    C5   C6    107.69  3.000
 DGX  C10   C5   C6    111.62  3.000
 DGX  H5    C5   C4    107.12  3.000
 DGX  C10   C5   C4    112.58  3.000
 DGX  C6    C5   C4    110.72  3.000
 DGX  H6A   C6   H6    105.75  3.000
 DGX  H6A   C6   C7    109.71  3.000
 DGX  H6    C6   C7    109.36  3.000
 DGX  H6A   C6   C5    109.47  3.000
 DGX  H6    C6   C5    110.00  3.000
 DGX  C7    C6   C5    112.34  3.000
 DGX  H7A   C7   H7    106.22  3.000
 DGX  H7A   C7   C8    109.52  3.000
 DGX  H7    C7   C8    110.71  3.000
 DGX  H7A   C7   C6    109.49  3.000
 DGX  H7    C7   C6    108.85  3.000
 DGX  C8    C7   C6    111.89  3.000
 DGX  H8    C8   C14   105.75  3.000
 DGX  H8    C8   C9    107.76  3.000
 DGX  C14   C8   C9    113.02  3.000
 DGX  H8    C8   C7    107.66  3.000
 DGX  C14   C8   C7    111.44  3.000
 DGX  C9    C8   C7    110.87  3.000
 DGX  H9    C9   C11   106.57  3.000
 DGX  H9    C9   C10   107.00  3.000
 DGX  C11   C9   C10   113.29  3.000
 DGX  H9    C9   C8    107.05  3.000
 DGX  C11   C9   C8    110.12  3.000
 DGX  C10   C9   C8    112.39  3.000
 DGX  C19   C10  C9    111.29  3.000
 DGX  C19   C10  C5    109.43  3.000
 DGX  C9    C10  C5    109.68  3.000
 DGX  C19   C10  C1    106.57  3.000
 DGX  C9    C10  C1    111.58  3.000
 DGX  C5    C10  C1    108.19  3.000
 DGX  H11A  C11  H11   106.36  3.000
 DGX  H11A  C11  C12   109.66  3.000
 DGX  H11   C11  C12   107.94  3.000
 DGX  H11A  C11  C9    110.95  3.000
 DGX  H11   C11  C9    110.17  3.000
 DGX  C12   C11  C9    111.58  3.000
 DGX  H12   C12  C13   108.09  3.000
 DGX  H12   C12  O12   109.06  3.000
 DGX  C13   C12  O12   108.10  3.000
 DGX  H12   C12  C11   107.31  3.000
 DGX  C13   C12  C11   112.75  3.000
 DGX  O12   C12  C11   111.43  3.000
 DGX  HO12  O12  C12   107.82  3.000
 DGX  C18   C13  C17   113.96  3.000
 DGX  C18   C13  C14   113.61  3.000
 DGX  C17   C13  C14   103.60  3.000
 DGX  C18   C13  C12   109.86  3.000
 DGX  C17   C13  C12   106.89  3.000
 DGX  C14   C13  C12   108.49  3.000
 DGX  C15   C14  O14   108.35  3.000
 DGX  C15   C14  C13   103.33  3.000
 DGX  O14   C14  C13   105.43  3.000
 DGX  C15   C14  C8    115.33  3.000
 DGX  O14   C14  C8    109.57  3.000
 DGX  C13   C14  C8    114.18  3.000
 DGX  HO14  O14  C14   108.82  3.000
 DGX  H15A  C15  H15   105.79  3.000
 DGX  H15A  C15  C16   111.09  3.000
 DGX  H15   C15  C16   111.79  3.000
 DGX  H15A  C15  C14   111.53  3.000
 DGX  H15   C15  C14   112.12  3.000
 DGX  C16   C15  C14   104.66  3.000
 DGX  H16A  C16  H16   105.97  3.000
 DGX  H16A  C16  C17   110.45  3.000
 DGX  H16   C16  C17   111.47  3.000
 DGX  H16A  C16  C15   111.79  3.000
 DGX  H16   C16  C15   110.54  3.000
 DGX  C17   C16  C15   106.71  3.000
 DGX  H17   C17  C20   104.85  3.000
 DGX  H17   C17  C16   109.21  3.000
 DGX  C20   C17  C16   112.74  3.000
 DGX  H17   C17  C13   107.49  3.000
 DGX  C20   C17  C13   116.59  3.000
 DGX  C16   C17  C13   105.73  3.000
 DGX  H18B  C18  H18A  107.29  3.000
 DGX  H18B  C18  H18   107.56  3.000
 DGX  H18A  C18  H18   106.53  3.000
 DGX  H18B  C18  C13   111.12  3.000
 DGX  H18A  C18  C13   112.38  3.000
 DGX  H18   C18  C13   111.67  3.000
 DGX  H19B  C19  H19A  107.31  3.000
 DGX  H19B  C19  H19   107.11  3.000
 DGX  H19A  C19  H19   107.15  3.000
 DGX  H19B  C19  C10   111.36  3.000
 DGX  H19A  C19  C10   113.57  3.000
 DGX  H19   C19  C10   110.05  3.000
 DGX  H1X   C1X  O5X   108.67  3.000
 DGX  H1X   C1X  C2X   110.06  3.000
 DGX  O5X   C1X  C2X   109.90  3.000
 DGX  H1X   C1X  O3    110.68  3.000
 DGX  O5X   C1X  O3    108.72  3.000
 DGX  C2X   C1X  O3    108.79  3.000
 DGX  H1Y   C1Y  O5Y   108.93  3.000
 DGX  H1Y   C1Y  O4X   110.46  3.000
 DGX  O5Y   C1Y  O4X   107.91  3.000
 DGX  H1Y   C1Y  C2Y   109.92  3.000
 DGX  O5Y   C1Y  C2Y   110.14  3.000
 DGX  O4X   C1Y  C2Y   109.45  3.000
 DGX  H1Z   C1Z  O5Z   108.81  3.000
 DGX  H1Z   C1Z  O4Y   110.61  3.000
 DGX  O5Z   C1Z  O4Y   108.14  3.000
 DGX  H1Z   C1Z  C2Z   109.97  3.000
 DGX  O5Z   C1Z  C2Z   110.38  3.000
 DGX  O4Y   C1Z  C2Z   108.91  3.000
 DGX  C22   C20  C21   107.50  3.000
 DGX  C22   C20  C17   125.70  3.000
 DGX  C21   C20  C17   126.73  3.000
 DGX  H21A  C21  H21   107.85  3.000
 DGX  H21A  C21  O21   109.22  3.000
 DGX  H21   C21  O21   108.91  3.000
 DGX  H21A  C21  C20   112.72  3.000
 DGX  H21   C21  C20   113.02  3.000
 DGX  O21   C21  C20   105.00  3.000
 DGX  C23   O21  C21   110.06  3.000
 DGX  H22   C22  C23   123.37  3.000
 DGX  H22   C22  C20   127.40  3.000
 DGX  C23   C22  C20   109.22  3.000
 DGX  O23   C23  C22   130.20  3.000
 DGX  O23   C23  O21   121.59  3.000
 DGX  C22   C23  O21   108.21  3.000
 DGX  H2XA  C2X  H2X   106.99  3.000
 DGX  H2XA  C2X  C3X   109.63  3.000
 DGX  H2X   C2X  C3X   109.95  3.000
 DGX  H2XA  C2X  C1X   109.20  3.000
 DGX  H2X   C2X  C1X   110.33  3.000
 DGX  C3X   C2X  C1X   110.66  3.000
 DGX  H2YA  C2Y  H2Y   107.09  3.000
 DGX  H2YA  C2Y  C3Y   109.67  3.000
 DGX  H2Y   C2Y  C3Y   110.08  3.000
 DGX  H2YA  C2Y  C1Y   109.43  3.000
 DGX  H2Y   C2Y  C1Y   110.38  3.000
 DGX  C3Y   C2Y  C1Y   110.14  3.000
 DGX  H2ZA  C2Z  H2Z   107.07  3.000
 DGX  H2ZA  C2Z  C3Z   109.52  3.000
 DGX  H2Z   C2Z  C3Z   110.28  3.000
 DGX  H2ZA  C2Z  C1Z   109.29  3.000
 DGX  H2Z   C2Z  C1Z   110.17  3.000
 DGX  C3Z   C2Z  C1Z   110.44  3.000
 DGX  H3X   C3X  C4X   108.69  3.000
 DGX  H3X   C3X  O3X   110.63  3.000
 DGX  C4X   C3X  O3X   107.57  3.000
 DGX  H3X   C3X  C2X   109.01  3.000
 DGX  C4X   C3X  C2X   109.16  3.000
 DGX  O3X   C3X  C2X   111.72  3.000
 DGX  HO3X  O3X  C3X   108.06  3.000
 DGX  H3Y   C3Y  C4Y   108.72  3.000
 DGX  H3Y   C3Y  O3Y   110.68  3.000
 DGX  C4Y   C3Y  O3Y   107.39  3.000
 DGX  H3Y   C3Y  C2Y   109.01  3.000
 DGX  C4Y   C3Y  C2Y   109.21  3.000
 DGX  O3Y   C3Y  C2Y   111.75  3.000
 DGX  HO3Y  O3Y  C3Y   108.24  3.000
 DGX  H3Z   C3Z  C4Z   108.44  3.000
 DGX  H3Z   C3Z  O3Z   110.50  3.000
 DGX  C4Z   C3Z  O3Z   107.87  3.000
 DGX  H3Z   C3Z  C2Z   108.97  3.000
 DGX  C4Z   C3Z  C2Z   109.12  3.000
 DGX  O3Z   C3Z  C2Z   111.87  3.000
 DGX  HO3Z  O3Z  C3Z   108.12  3.000
 DGX  H4X   C4X  C5X   107.55  3.000
 DGX  H4X   C4X  O4X   110.63  3.000
 DGX  C5X   C4X  O4X   108.66  3.000
 DGX  H4X   C4X  C3X   107.55  3.000
 DGX  C5X   C4X  C3X   111.25  3.000
 DGX  O4X   C4X  C3X   111.14  3.000
 DGX  C4X   O4X  C1Y   115.95  3.000
 DGX  H4Y   C4Y  C5Y   107.64  3.000
 DGX  H4Y   C4Y  O4Y   110.77  3.000
 DGX  C5Y   C4Y  O4Y   108.14  3.000
 DGX  H4Y   C4Y  C3Y   107.67  3.000
 DGX  C5Y   C4Y  C3Y   111.31  3.000
 DGX  O4Y   C4Y  C3Y   111.26  3.000
 DGX  C4Y   O4Y  C1Z   116.67  3.000
 DGX  H4Z   C4Z  C5Z   107.44  3.000
 DGX  H4Z   C4Z  O4Z   111.10  3.000
 DGX  C5Z   C4Z  O4Z   111.96  3.000
 DGX  H4Z   C4Z  C3Z   106.75  3.000
 DGX  C5Z   C4Z  C3Z   110.87  3.000
 DGX  O4Z   C4Z  C3Z   108.60  3.000
 DGX  HO4Z  O4Z  C4Z   108.51  3.000
 DGX  H5X   C5X  C6X   109.01  3.000
 DGX  H5X   C5X  O5X   109.94  3.000
 DGX  C6X   C5X  O5X   107.59  3.000
 DGX  H5X   C5X  C4X   109.07  3.000
 DGX  C6X   C5X  C4X   112.39  3.000
 DGX  O5X   C5X  C4X   108.82  3.000
 DGX  C5X   O5X  C1X   114.07  3.000
 DGX  H5Y   C5Y  C6Y   109.04  3.000
 DGX  H5Y   C5Y  O5Y   109.88  3.000
 DGX  C6Y   C5Y  O5Y   107.53  3.000
 DGX  H5Y   C5Y  C4Y   109.02  3.000
 DGX  C6Y   C5Y  C4Y   112.49  3.000
 DGX  O5Y   C5Y  C4Y   108.84  3.000
 DGX  C5Y   O5Y  C1Y   113.93  3.000
 DGX  H5Z   C5Z  C6Z   108.94  3.000
 DGX  H5Z   C5Z  O5Z   109.88  3.000
 DGX  C6Z   C5Z  O5Z   107.48  3.000
 DGX  H5Z   C5Z  C4Z   108.87  3.000
 DGX  C6Z   C5Z  C4Z   112.53  3.000
 DGX  O5Z   C5Z  C4Z   109.11  3.000
 DGX  C5Z   O5Z  C1Z   113.52  3.000
 DGX  H6XB  C6X  H6XA  107.63  3.000
 DGX  H6XB  C6X  H6X   108.24  3.000
 DGX  H6XA  C6X  H6X   108.25  3.000
 DGX  H6XB  C6X  C5X   110.77  3.000
 DGX  H6XA  C6X  C5X   110.59  3.000
 DGX  H6X   C6X  C5X   111.22  3.000
 DGX  H6YB  C6Y  H6YA  107.55  3.000
 DGX  H6YB  C6Y  H6Y   108.28  3.000
 DGX  H6YA  C6Y  H6Y   108.27  3.000
 DGX  H6YB  C6Y  C5Y   110.79  3.000
 DGX  H6YA  C6Y  C5Y   110.57  3.000
 DGX  H6Y   C6Y  C5Y   111.26  3.000
 DGX  H6ZB  C6Z  H6ZA  107.20  3.000
 DGX  H6ZB  C6Z  H6Z   108.24  3.000
 DGX  H6ZA  C6Z  H6Z   108.34  3.000
 DGX  H6ZB  C6Z  C5Z   110.91  3.000
 DGX  H6ZA  C6Z  C5Z   110.72  3.000
 DGX  H6Z   C6Z  C5Z   111.28  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
 DGX  Var_01  C10  C1   C2   C3     57.29  30.0  1
 DGX  Var_02  C8   C7   C6   C5     54.79  30.0  1
 DGX  Var_03  C17  C16  C15  C14   -24.66  30.0  1
 DGX  Var_04  O21  C21  C20  C17   175.75  30.0  1
 DGX  Var_05  C23  C22  C20  C17  -176.36  30.0  1
 DGX  Var_06  O21  C23  C22  C20     0.20  30.0  1
 DGX  Var_07  C22  C23  O21  C21    -1.01  30.0  1

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
 DGX  chir_01  C3   C2   O3   C4   positiv
 DGX  chir_02  C5   C4   C6   C10  negativ
 DGX  chir_03  C8   C14  C9   C7   negativ
 DGX  chir_04  C9   C11  C10  C8   positiv
 DGX  chir_05  C10  C5   C9   C1   negativ
 DGX  chir_06  C12  O12  C13  C11  negativ
 DGX  chir_07  C13  C14  C17  C12  negativ
 DGX  chir_08  C14  C15  C13  C8   negativ
 DGX  chir_09  C17  C13  C16  C20  positiv
 DGX  chir_10  C1X  O3   C2X  O5X  negativ
 DGX  chir_11  C1Y  O4X  O5Y  C2Y  positiv
 DGX  chir_12  C1Z  O4Y  O5Z  C2Z  positiv
 DGX  chir_13  C3X  C2X  O3X  C4X  positiv
 DGX  chir_14  C3Y  O3Y  C4Y  C2Y  positiv
 DGX  chir_15  C3Z  O3Z  C4Z  C2Z  positiv
 DGX  chir_16  C4X  C3X  O4X  C5X  positiv
 DGX  chir_17  C4Y  O4Y  C3Y  C5Y  negativ
 DGX  chir_18  C4Z  O4Z  C3Z  C5Z  negativ
 DGX  chir_19  C5X  C4X  O5X  C6X  positiv
 DGX  chir_20  C5Y  O5Y  C4Y  C6Y  negativ
 DGX  chir_21  C5Z  O5Z  C4Z  C6Z  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
 DGX  plan-1  O21  0.020
 DGX  plan-1  C22  0.020
 DGX  plan-1  C23  0.020
 DGX  plan-1  O23  0.020

