# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jul 11 11:58:52 2020
#   Inital geometry file: a 282 line input string
#   Ligand name: (1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,15R,17S)-3-ethyl-2,10-dihydroxy-15-[(2-methoxyethoxy)methyl]-2,6,8,10,12,17-hexamethyl-5-oxo-9-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}-4,16-dioxa-14-azabicyclo[11.3.1]heptadecan-7-yl 2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranoside
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)[C@@H]4N[C@@H](COCCOC)O[C@H]([C@H]4C)[C@]1(C)O
#
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
 DI0  DI0  '(1R,2R,3R,6R,7S,8S,9R,10R,12R,13S,15R,17S)-3-ethyl-2,10-dihydroxy-15-[(2-methoxyethoxy)methyl]-2,6,8,10,12,17-hexamethyl-5-oxo-9-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}-4,16-dioxa-14-azabicyclo[11.3.1]heptadecan-7-yl 2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranoside'  ligand  136  58  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_DI0
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
 DI0  CCB  C  CH3   0  -0.410  73.2528  -56.0015   -3.4746
 DI0  OBK  O  O2    0  -0.483  73.5961  -55.0743   -4.4713
 DI0  CAN  C  CT    0   0.189  73.0971  -53.7597   -4.3443
 DI0  CBQ  C  CH3   0  -0.712  73.6023  -53.0908   -3.0645
 DI0  CAT  C  CH2   0  -0.522  71.5673  -53.6883   -4.3914
 DI0  CAX  C  CH1   0   0.072  73.6046  -53.0028   -5.5839
 DI0  OBL  O  OH1   0  -0.668  75.0046  -53.0149   -5.6978
 DI0  CAZ  C  CH1   0   0.011  73.0258  -53.6017   -6.8652
 DI0  CBU  C  CH3   0  -0.692  73.4098  -52.8111   -8.1001
 DI0  OAV  O  O2    0  -0.510  71.6052  -53.5881   -6.8152
 DI0  CAR  C  CH1   0   0.298  70.9628  -54.1502   -5.7073
 DI0  OAY  O  O2    0  -0.500  70.9351  -55.5516   -5.7336
 DI0  CAC  C  CH1   0   0.072  70.0538  -56.1422   -6.6700
 DI0  CAJ  C  CH1   0  -0.292  70.6740  -57.4764   -7.1308
 DI0  CBP  C  CH3   0  -0.680  71.0422  -58.3750   -5.9532
 DI0  CAF  C  CH1   0  -0.397  68.6383  -56.3858   -6.0796
 DI0  CBN  C  CH3   0  -0.693  68.0821  -55.2788   -5.1810
 DI0  CAE  C  C     0   0.607  67.6534  -56.5820   -7.2143
 DI0  OBF  O  O     0  -0.441  67.3989  -55.7375   -8.0354
 DI0  OAL  O  O2    0  -0.470  67.0733  -57.7769   -7.1630
 DI0  CAW  C  CH1   0   0.003  66.0246  -58.1410   -8.0759
 DI0  CBT  C  CH2   0  -0.461  64.7567  -58.3721   -7.2646
 DI0  CCF  C  CH3   0  -0.677  64.3607  -57.1613   -6.4276
 DI0  CAD  C  CT    0   0.185  66.5150  -59.3798   -8.8821
 DI0  CBM  C  CH3   0  -0.721  67.1854  -60.3999   -7.9630
 DI0  OBH  O  OH1   0  -0.665  65.4094  -59.9455   -9.5499
 DI0  CAA  C  CH1   0   0.089  67.5106  -58.9024   -9.9512
 DI0  CAI  C  CH1   0  -0.320  68.3473  -59.9669  -10.6647
 DI0  CBO  C  CH3   0  -0.660  67.5571  -61.0618  -11.3781
 DI0  OAS  O  O2    0  -0.516  66.7808  -58.1547  -10.9046
 DI0  CBA  C  CH1   0   0.185  67.5464  -57.5118  -11.8930
 DI0  CBS  C  CH2   0  -0.164  66.9693  -57.8918  -13.2546
 DI0  OBW  O  O2    0  -0.485  67.7305  -57.2273  -14.2270
 DI0  CCD  C  CH2   0  -0.158  67.3404  -57.5186  -15.5463
 DI0  CCC  C  CH2   0  -0.202  68.2917  -56.8770  -16.5336
 DI0  OBX  O  O2    0  -0.487  68.1849  -55.4809  -16.6517
 DI0  CCE  C  CH3   0  -0.388  68.7883  -54.7371  -15.6190
 DI0  NAQ  N  NH1   0  -0.704  68.9556  -57.8175  -11.7403
 DI0  CAK  C  CH1   0  -0.011  69.3015  -59.2386  -11.6524
 DI0  CBB  C  CH1   0  -0.276  70.7932  -59.3771  -11.2912
 DI0  CBV  C  CH3   0  -0.668  71.2221  -60.8302  -11.4998
 DI0  CBC  C  CH2   0  -0.460  71.2010  -58.9244   -9.8731
 DI0  CAP  C  CT    0   0.193  71.4448  -57.4266   -9.5925
 DI0  CBR  C  CH3   0  -0.665  72.5409  -56.8960  -10.5215
 DI0  OBJ  O  OH1   0  -0.715  70.2917  -56.6290   -9.7355
 DI0  CAH  C  CH1   0   0.074  71.8583  -57.2284   -8.1098
 DI0  OAM  O  O2    0  -0.525  72.9835  -58.0552   -7.8421
 DI0  CAB  C  CH1   0   0.291  74.0727  -57.4669   -7.2209
 DI0  CAG  C  CH1   0  -0.022  74.9380  -58.5938   -6.6272
 DI0  OBI  O  OH1   0  -0.660  74.2282  -59.2368   -5.5966
 DI0  OAU  O  O2    0  -0.489  74.7752  -56.7253   -8.1759
 DI0  CBG  C  CH1   0   0.017  75.8883  -56.0492   -7.6130
 DI0  CCA  C  CH3   0  -0.680  76.5087  -55.1886   -8.6921
 DI0  CBD  C  CH2   0  -0.428  76.8644  -57.0724   -7.0639
 DI0  CAO  C  CH1   0  -0.072  76.2223  -58.0121   -6.0394
 DI0  NBE  N  NT    0  -0.426  77.2302  -58.9953   -5.6346
 DI0  CBZ  C  CH3   0  -0.527  78.0942  -58.4555   -4.6072
 DI0  CBY  C  CH3   0  -0.501  76.8183  -60.3375   -5.2810
 DI0  H1   H  HCH3  0   0.227  73.6864  -56.9569   -3.7713
 DI0  H2   H  HCH3  0   0.207  73.6577  -55.7362   -2.4921
 DI0  H3   H  HCH3  0   0.207  72.1741  -56.1468   -3.3763
 DI0  H4   H  HCH3  0   0.243  73.1179  -53.4991   -2.1764
 DI0  H5   H  HCH3  0   0.238  74.6785  -53.2233   -2.9403
 DI0  H6   H  HCH3  0   0.239  73.3925  -52.0204   -3.0806
 DI0  H7   H  HCH2  0   0.251  71.2789  -52.6434   -4.2468
 DI0  H8   H  HCH2  0   0.258  71.1113  -54.2356   -3.5635
 DI0  H9   H  HCH1  0   0.208  73.2312  -51.9698   -5.4989
 DI0  H10  H  HOH1  0   0.453  75.3719  -52.4294   -5.0293
 DI0  H11  H  HCH1  0   0.242  73.3903  -54.6275   -6.9788
 DI0  H12  H  HCH3  0   0.237  74.4885  -52.8128   -8.2402
 DI0  H13  H  HCH3  0   0.235  72.9618  -53.2546   -8.9904
 DI0  H14  H  HCH3  0   0.222  73.0775  -51.7735   -8.0268
 DI0  H15  H  HCH1  0   0.220  69.9463  -53.7566   -5.7847
 DI0  H16  H  HCH1  0   0.242  69.9539  -55.4887   -7.5421
 DI0  H17  H  HCH1  0   0.238  69.8850  -57.9999   -7.6808
 DI0  H18  H  HCH3  0   0.229  70.1969  -58.5120   -5.2787
 DI0  H19  H  HCH3  0   0.222  71.3128  -59.3709   -6.3036
 DI0  H20  H  HCH3  0   0.246  71.8628  -57.9751   -5.3631
 DI0  H21  H  HCH1  0   0.261  68.6556  -57.2970   -5.4803
 DI0  H22  H  HCH3  0   0.253  67.1112  -55.5769   -4.7818
 DI0  H23  H  HCH3  0   0.252  68.7361  -55.1085   -4.3274
 DI0  H24  H  HCH3  0   0.237  67.9446  -54.3376   -5.7113
 DI0  H25  H  HCH1  0   0.260  65.8449  -57.3168   -8.7693
 DI0  H26  H  HCH2  0   0.239  63.9496  -58.5913   -7.9654
 DI0  H27  H  HCH2  0   0.232  64.8585  -59.2454   -6.6131
 DI0  H28  H  HCH3  0   0.241  63.3792  -57.3146   -5.9796
 DI0  H29  H  HCH3  0   0.226  65.0608  -56.9808   -5.6118
 DI0  H30  H  HCH3  0   0.225  64.3093  -56.2550   -7.0335
 DI0  H31  H  HCH3  0   0.249  66.5603  -60.6326   -7.0987
 DI0  H32  H  HCH3  0   0.253  67.3623  -61.3335   -8.4946
 DI0  H33  H  HCH3  0   0.240  68.1449  -60.0517   -7.5805
 DI0  H34  H  HOH1  0   0.453  64.9124  -60.4823   -8.9239
 DI0  H35  H  HCH1  0   0.234  68.2143  -58.2448   -9.4238
 DI0  H36  H  HCH1  0   0.251  68.9610  -60.4607   -9.9066
 DI0  H37  H  HCH3  0   0.235  67.0168  -61.7032  -10.6854
 DI0  H38  H  HCH3  0   0.226  66.8331  -60.6584  -12.0840
 DI0  H39  H  HCH3  0   0.225  68.2455  -61.6945  -11.9401
 DI0  H40  H  HCH1  0   0.231  67.4511  -56.4235  -11.7781
 DI0  H41  H  HCH2  0   0.218  65.9114  -57.5974  -13.2983
 DI0  H42  H  HCH2  0   0.201  67.0072  -58.9794  -13.4026
 DI0  H43  H  HCH2  0   0.206  66.3131  -57.1780  -15.7372
 DI0  H44  H  HCH2  0   0.206  67.3551  -58.6043  -15.7210
 DI0  H45  H  HCH2  0   0.237  68.0615  -57.2891  -17.5192
 DI0  H46  H  HCH2  0   0.203  69.3216  -57.1751  -16.2907
 DI0  H47  H  HCH3  0   0.223  68.9150  -53.7161  -15.9799
 DI0  H48  H  HCH3  0   0.209  68.1864  -54.7068  -14.7076
 DI0  H49  H  HCH3  0   0.199  69.7770  -55.1306  -15.3565
 DI0  H50  H  HNH1  0   0.378  69.4598  -57.3927  -12.5121
 DI0  H52  H  HCH1  0   0.233  69.1855  -59.7071  -12.6391
 DI0  H53  H  HCH1  0   0.237  71.3453  -58.7795  -12.0259
 DI0  H54  H  HCH3  0   0.237  72.2997  -60.9361  -11.3712
 DI0  H55  H  HCH3  0   0.223  70.7447  -61.5031  -10.7836
 DI0  H56  H  HCH3  0   0.230  70.9716  -61.1839  -12.5015
 DI0  H57  H  HCH2  0   0.227  70.4890  -59.3333   -9.1489
 DI0  H58  H  HCH2  0   0.240  72.1421  -59.4278   -9.6444
 DI0  H59  H  HCH3  0   0.218  73.4403  -57.5096  -10.5018
 DI0  H60  H  HCH3  0   0.215  72.1836  -56.8644  -11.5525
 DI0  H61  H  HCH3  0   0.223  72.8268  -55.8811  -10.2405
 DI0  H62  H  HOH1  0   0.476  69.7362  -57.0058  -10.4620
 DI0  H63  H  HCH1  0   0.252  72.1611  -56.1801   -8.0126
 DI0  H64  H  HCH1  0   0.209  73.7496  -56.8023   -6.4001
 DI0  H65  H  HCH1  0   0.211  75.1882  -59.2910   -7.4430
 DI0  H66  H  HOH1  0   0.454  73.4493  -59.6516   -5.9801
 DI0  H67  H  HCH1  0   0.219  75.5436  -55.4026   -6.7932
 DI0  H68  H  HCH3  0   0.226  77.3443  -54.6214   -8.2815
 DI0  H69  H  HCH3  0   0.223  76.8873  -55.7979   -9.5149
 DI0  H70  H  HCH3  0   0.238  75.7895  -54.4765   -9.0967
 DI0  H71  H  HCH2  0   0.219  77.2619  -57.6732   -7.8883
 DI0  H72  H  HCH2  0   0.236  77.7117  -56.5489   -6.6154
 DI0  H73  H  HCH1  0   0.203  75.9031  -57.4115   -5.1679
 DI0  H75  H  HCH3  0   0.231  78.9449  -59.1202   -4.4471
 DI0  H76  H  HCH3  0   0.232  78.4956  -57.4839   -4.8962
 DI0  H77  H  HCH3  0   0.194  77.5839  -58.3270   -3.6392
 DI0  H78  H  HCH3  0   0.221  77.7192  -60.9401   -5.1482
 DI0  H79  H  HCH3  0   0.188  76.2365  -60.4063   -4.3524
 DI0  H80  H  HCH3  0   0.230  76.2419  -60.8031   -6.0776

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
 DI0  OBX  CCE  single  1.408  0.020  1.408
 DI0  OBX  CCC  single  1.405  0.020  1.405
 DI0  CCC  CCD  single  1.514  0.020  1.514
 DI0  CCD  OBW  single  1.406  0.020  1.406
 DI0  OBW  CBS  single  1.402  0.020  1.402
 DI0  CBS  CBA  single  1.527  0.020  1.527
 DI0  CBO  CAI  single  1.527  0.020  1.527
 DI0  CBA  NAQ  single  1.450  0.020  1.450
 DI0  CBA  OAS  single  1.406  0.020  1.406
 DI0  NAQ  CAK  single  1.465  0.020  1.465
 DI0  CAK  CBB  single  1.541  0.020  1.541
 DI0  CAK  CAI  single  1.555  0.020  1.555
 DI0  CBV  CBB  single  1.529  0.020  1.529
 DI0  CBB  CBC  single  1.543  0.020  1.543
 DI0  OAS  CAA  single  1.414  0.020  1.414
 DI0  CAI  CAA  single  1.530  0.020  1.530
 DI0  CBR  CAP  single  1.532  0.020  1.532
 DI0  CAA  CAD  single  1.537  0.020  1.537
 DI0  OBJ  CAP  single  1.409  0.020  1.409
 DI0  CCA  CBG  single  1.513  0.020  1.513
 DI0  CBC  CAP  single  1.543  0.020  1.543
 DI0  OBH  CAD  single  1.410  0.020  1.410
 DI0  CAP  CAH  single  1.552  0.020  1.552
 DI0  CAD  CBM  single  1.528  0.020  1.528
 DI0  CAD  CAW  single  1.557  0.020  1.557
 DI0  OAU  CBG  single  1.419  0.020  1.419
 DI0  OAU  CAB  single  1.398  0.020  1.398
 DI0  CBG  CBD  single  1.517  0.020  1.517
 DI0  CBD  CAO  single  1.531  0.020  1.531
 DI0  CBU  CAZ  single  1.516  0.020  1.516
 DI0  CAH  OAM  single  1.422  0.020  1.422
 DI0  CAH  CAJ  single  1.556  0.020  1.556
 DI0  OAM  CAB  single  1.385  0.020  1.385
 DI0  CAW  OAL  single  1.437  0.020  1.437
 DI0  CAW  CBT  single  1.523  0.020  1.523
 DI0  CAB  CAG  single  1.540  0.020  1.540
 DI0  CAG  CAO  single  1.528  0.020  1.528
 DI0  CAG  OBI  single  1.407  0.020  1.407
 DI0  NBE  CAO  single  1.465  0.020  1.465
 DI0  NBE  CBZ  single  1.447  0.020  1.447
 DI0  NBE  CBY  single  1.448  0.020  1.448
 DI0  OAV  CAZ  single  1.422  0.020  1.422
 DI0  OAV  CAR  single  1.399  0.020  1.399
 DI0  OAL  CAE  single  1.329  0.020  1.329
 DI0  CAJ  CAC  single  1.542  0.020  1.542
 DI0  CAJ  CBP  single  1.526  0.020  1.526
 DI0  OBF  CAE  double  1.205  0.020  1.205
 DI0  CAZ  CAX  single  1.528  0.020  1.528
 DI0  CBT  CCF  single  1.524  0.020  1.524
 DI0  CAC  OAY  single  1.415  0.020  1.415
 DI0  CAC  CAF  single  1.553  0.020  1.553
 DI0  CAE  CAF  single  1.515  0.020  1.515
 DI0  CAR  OAY  single  1.402  0.020  1.402
 DI0  CAR  CAT  single  1.520  0.020  1.520
 DI0  CAX  OBL  single  1.405  0.020  1.405
 DI0  CAX  CAN  single  1.539  0.020  1.539
 DI0  CAF  CBN  single  1.530  0.020  1.530
 DI0  CAT  CAN  single  1.532  0.020  1.532
 DI0  CAN  OBK  single  1.412  0.020  1.412
 DI0  CAN  CBQ  single  1.530  0.020  1.530
 DI0  OBK  CCB  single  1.404  0.020  1.404
 DI0  CCB  H1   single  0.970  0.020  1.090
 DI0  CCB  H2   single  0.970  0.020  1.090
 DI0  CCB  H3   single  0.970  0.020  1.090
 DI0  CBQ  H4   single  0.970  0.020  1.090
 DI0  CBQ  H5   single  0.970  0.020  1.090
 DI0  CBQ  H6   single  0.970  0.020  1.090
 DI0  CAT  H7   single  0.970  0.020  1.090
 DI0  CAT  H8   single  0.970  0.020  1.090
 DI0  CAX  H9   single  0.970  0.020  1.090
 DI0  OBL  H10  single  0.850  0.020  0.980
 DI0  CAZ  H11  single  0.970  0.020  1.090
 DI0  CBU  H12  single  0.970  0.020  1.090
 DI0  CBU  H13  single  0.970  0.020  1.090
 DI0  CBU  H14  single  0.970  0.020  1.090
 DI0  CAR  H15  single  0.970  0.020  1.090
 DI0  CAC  H16  single  0.970  0.020  1.090
 DI0  CAJ  H17  single  0.970  0.020  1.090
 DI0  CBP  H18  single  0.970  0.020  1.090
 DI0  CBP  H19  single  0.970  0.020  1.090
 DI0  CBP  H20  single  0.970  0.020  1.090
 DI0  CAF  H21  single  0.970  0.020  1.090
 DI0  CBN  H22  single  0.970  0.020  1.090
 DI0  CBN  H23  single  0.970  0.020  1.090
 DI0  CBN  H24  single  0.970  0.020  1.090
 DI0  CAW  H25  single  0.970  0.020  1.090
 DI0  CBT  H26  single  0.970  0.020  1.090
 DI0  CBT  H27  single  0.970  0.020  1.090
 DI0  CCF  H28  single  0.970  0.020  1.090
 DI0  CCF  H29  single  0.970  0.020  1.090
 DI0  CCF  H30  single  0.970  0.020  1.090
 DI0  CBM  H31  single  0.970  0.020  1.090
 DI0  CBM  H32  single  0.970  0.020  1.090
 DI0  CBM  H33  single  0.970  0.020  1.090
 DI0  OBH  H34  single  0.850  0.020  0.980
 DI0  CAA  H35  single  0.970  0.020  1.090
 DI0  CAI  H36  single  0.970  0.020  1.090
 DI0  CBO  H37  single  0.970  0.020  1.090
 DI0  CBO  H38  single  0.970  0.020  1.090
 DI0  CBO  H39  single  0.970  0.020  1.090
 DI0  CBA  H40  single  0.970  0.020  1.090
 DI0  CBS  H41  single  0.970  0.020  1.090
 DI0  CBS  H42  single  0.970  0.020  1.090
 DI0  CCD  H43  single  0.970  0.020  1.090
 DI0  CCD  H44  single  0.970  0.020  1.090
 DI0  CCC  H45  single  0.970  0.020  1.090
 DI0  CCC  H46  single  0.970  0.020  1.090
 DI0  CCE  H47  single  0.970  0.020  1.090
 DI0  CCE  H48  single  0.970  0.020  1.090
 DI0  CCE  H49  single  0.970  0.020  1.090
 DI0  NAQ  H50  single  0.890  0.020  1.040
 DI0  CAK  H52  single  0.970  0.020  1.090
 DI0  CBB  H53  single  0.970  0.020  1.090
 DI0  CBV  H54  single  0.970  0.020  1.090
 DI0  CBV  H55  single  0.970  0.020  1.090
 DI0  CBV  H56  single  0.970  0.020  1.090
 DI0  CBC  H57  single  0.970  0.020  1.090
 DI0  CBC  H58  single  0.970  0.020  1.090
 DI0  CBR  H59  single  0.970  0.020  1.090
 DI0  CBR  H60  single  0.970  0.020  1.090
 DI0  CBR  H61  single  0.970  0.020  1.090
 DI0  OBJ  H62  single  0.850  0.020  0.980
 DI0  CAH  H63  single  0.970  0.020  1.090
 DI0  CAB  H64  single  0.970  0.020  1.090
 DI0  CAG  H65  single  0.970  0.020  1.090
 DI0  OBI  H66  single  0.850  0.020  0.980
 DI0  CBG  H67  single  0.970  0.020  1.090
 DI0  CCA  H68  single  0.970  0.020  1.090
 DI0  CCA  H69  single  0.970  0.020  1.090
 DI0  CCA  H70  single  0.970  0.020  1.090
 DI0  CBD  H71  single  0.970  0.020  1.090
 DI0  CBD  H72  single  0.970  0.020  1.090
 DI0  CAO  H73  single  0.970  0.020  1.090
 DI0  CBZ  H75  single  0.970  0.020  1.090
 DI0  CBZ  H76  single  0.970  0.020  1.090
 DI0  CBZ  H77  single  0.970  0.020  1.090
 DI0  CBY  H78  single  0.970  0.020  1.090
 DI0  CBY  H79  single  0.970  0.020  1.090
 DI0  CBY  H80  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
 DI0  H3   CCB  H2   108.45  3.000
 DI0  H3   CCB  H1   107.48  3.000
 DI0  H2   CCB  H1   108.02  3.000
 DI0  H3   CCB  OBK  113.14  3.000
 DI0  H2   CCB  OBK  112.74  3.000
 DI0  H1   CCB  OBK  106.76  3.000
 DI0  CAN  OBK  CCB  117.69  3.000
 DI0  CAX  CAN  CAT  106.35  3.000
 DI0  CAT  CAN  CBQ  109.58  3.000
 DI0  CAX  CAN  CBQ  110.49  3.000
 DI0  CBQ  CAN  OBK  111.45  3.000
 DI0  CAT  CAN  OBK  113.17  3.000
 DI0  CAX  CAN  OBK  105.60  3.000
 DI0  H6   CBQ  H5   108.09  3.000
 DI0  H6   CBQ  H4   107.08  3.000
 DI0  H5   CBQ  H4   107.45  3.000
 DI0  H6   CBQ  CAN  110.68  3.000
 DI0  H5   CBQ  CAN  111.58  3.000
 DI0  H4   CBQ  CAN  111.76  3.000
 DI0  H8   CAT  H7   105.58  3.000
 DI0  H8   CAT  CAR  109.75  3.000
 DI0  H7   CAT  CAR  107.45  3.000
 DI0  H8   CAT  CAN  111.72  3.000
 DI0  H7   CAT  CAN  107.68  3.000
 DI0  CAR  CAT  CAN  114.18  3.000
 DI0  H9   CAX  CAZ  107.69  3.000
 DI0  H9   CAX  OBL  110.62  3.000
 DI0  CAZ  CAX  OBL  107.83  3.000
 DI0  H9   CAX  CAN  106.69  3.000
 DI0  OBL  CAX  CAN  112.94  3.000
 DI0  CAZ  CAX  CAN  110.97  3.000
 DI0  H10  OBL  CAX  108.61  3.000
 DI0  H11  CAZ  OAV  110.21  3.000
 DI0  H11  CAZ  CBU  108.66  3.000
 DI0  OAV  CAZ  CBU  106.07  3.000
 DI0  H11  CAZ  CAX  109.16  3.000
 DI0  OAV  CAZ  CAX  110.20  3.000
 DI0  CBU  CAZ  CAX  112.50  3.000
 DI0  H14  CBU  H13  108.43  3.000
 DI0  H14  CBU  H12  108.18  3.000
 DI0  H13  CBU  H12  107.55  3.000
 DI0  H14  CBU  CAZ  111.34  3.000
 DI0  H13  CBU  CAZ  110.41  3.000
 DI0  H12  CBU  CAZ  110.81  3.000
 DI0  CAR  OAV  CAZ  118.88  3.000
 DI0  H15  CAR  OAY  109.89  3.000
 DI0  H15  CAR  OAV  103.09  3.000
 DI0  OAY  CAR  OAV  113.33  3.000
 DI0  H15  CAR  CAT  108.77  3.000
 DI0  OAY  CAR  CAT  109.14  3.000
 DI0  OAV  CAR  CAT  112.40  3.000
 DI0  CAC  OAY  CAR  116.23  3.000
 DI0  H16  CAC  CAF  108.27  3.000
 DI0  H16  CAC  CAJ  108.38  3.000
 DI0  CAF  CAC  CAJ  110.16  3.000
 DI0  H16  CAC  OAY  109.57  3.000
 DI0  CAF  CAC  OAY  112.43  3.000
 DI0  CAJ  CAC  OAY  107.96  3.000
 DI0  H17  CAJ  CAH  107.97  3.000
 DI0  H17  CAJ  CBP  106.26  3.000
 DI0  CAH  CAJ  CBP  113.30  3.000
 DI0  H17  CAJ  CAC  105.89  3.000
 DI0  CBP  CAJ  CAC  112.08  3.000
 DI0  CAH  CAJ  CAC  110.87  3.000
 DI0  H20  CBP  H19  108.87  3.000
 DI0  H20  CBP  H18  107.20  3.000
 DI0  H19  CBP  H18  106.06  3.000
 DI0  H20  CBP  CAJ  112.60  3.000
 DI0  H19  CBP  CAJ  110.47  3.000
 DI0  H18  CBP  CAJ  111.37  3.000
 DI0  H21  CAF  CAE  108.28  3.000
 DI0  H21  CAF  CBN  106.70  3.000
 DI0  CAE  CAF  CBN  107.29  3.000
 DI0  H21  CAF  CAC  108.99  3.000
 DI0  CBN  CAF  CAC  116.17  3.000
 DI0  CAE  CAF  CAC  109.15  3.000
 DI0  H24  CBN  H23  108.81  3.000
 DI0  H24  CBN  H22  107.57  3.000
 DI0  H23  CBN  H22  106.88  3.000
 DI0  H24  CBN  CAF  112.65  3.000
 DI0  H23  CBN  CAF  110.81  3.000
 DI0  H22  CBN  CAF  109.91  3.000
 DI0  OAL  CAE  OBF  124.34  3.000
 DI0  OBF  CAE  CAF  123.83  3.000
 DI0  OAL  CAE  CAF  111.79  3.000
 DI0  CAW  OAL  CAE  121.44  3.000
 DI0  H25  CAW  CAD  108.87  3.000
 DI0  H25  CAW  CBT  108.41  3.000
 DI0  CAD  CAW  CBT  114.66  3.000
 DI0  H25  CAW  OAL  109.40  3.000
 DI0  CBT  CAW  OAL  107.91  3.000
 DI0  CAD  CAW  OAL  107.50  3.000
 DI0  H27  CBT  H26  106.91  3.000
 DI0  H27  CBT  CCF  109.34  3.000
 DI0  H26  CBT  CCF  108.67  3.000
 DI0  H27  CBT  CAW  111.15  3.000
 DI0  H26  CBT  CAW  107.71  3.000
 DI0  CCF  CBT  CAW  112.85  3.000
 DI0  H30  CCF  H29  107.96  3.000
 DI0  H30  CCF  H28  107.61  3.000
 DI0  H29  CCF  H28  107.11  3.000
 DI0  H30  CCF  CBT  111.53  3.000
 DI0  H29  CCF  CBT  112.06  3.000
 DI0  H28  CCF  CBT  110.36  3.000
 DI0  CAA  CAD  OBH  107.65  3.000
 DI0  OBH  CAD  CBM  111.16  3.000
 DI0  CAA  CAD  CBM  109.97  3.000
 DI0  CBM  CAD  CAW  110.96  3.000
 DI0  OBH  CAD  CAW  108.51  3.000
 DI0  CAA  CAD  CAW  108.48  3.000
 DI0  H33  CBM  H32  107.59  3.000
 DI0  H33  CBM  H31  107.12  3.000
 DI0  H32  CBM  H31  107.26  3.000
 DI0  H33  CBM  CAD  112.59  3.000
 DI0  H32  CBM  CAD  110.48  3.000
 DI0  H31  CBM  CAD  111.55  3.000
 DI0  H34  OBH  CAD  108.70  3.000
 DI0  H35  CAA  OAS  109.75  3.000
 DI0  H35  CAA  CAI  106.86  3.000
 DI0  OAS  CAA  CAI  109.60  3.000
 DI0  H35  CAA  CAD  105.49  3.000
 DI0  CAI  CAA  CAD  117.54  3.000
 DI0  OAS  CAA  CAD  107.39  3.000
 DI0  H36  CAI  CAK  107.92  3.000
 DI0  H36  CAI  CBO  106.89  3.000
 DI0  CAK  CAI  CBO  110.90  3.000
 DI0  H36  CAI  CAA  107.32  3.000
 DI0  CAK  CAI  CAA  107.81  3.000
 DI0  CBO  CAI  CAA  115.70  3.000
 DI0  H39  CBO  H38  107.49  3.000
 DI0  H39  CBO  H37  107.43  3.000
 DI0  H38  CBO  H37  107.52  3.000
 DI0  H39  CBO  CAI  109.27  3.000
 DI0  H38  CBO  CAI  112.42  3.000
 DI0  H37  CBO  CAI  112.48  3.000
 DI0  CBA  OAS  CAA  115.77  3.000
 DI0  H40  CBA  NAQ  106.39  3.000
 DI0  H40  CBA  CBS  107.88  3.000
 DI0  NAQ  CBA  CBS  114.13  3.000
 DI0  H40  CBA  OAS  109.41  3.000
 DI0  NAQ  CBA  OAS  111.02  3.000
 DI0  CBS  CBA  OAS  107.90  3.000
 DI0  H42  CBS  H41  107.04  3.000
 DI0  H42  CBS  OBW  110.92  3.000
 DI0  H41  CBS  OBW  111.59  3.000
 DI0  H42  CBS  CBA  110.70  3.000
 DI0  H41  CBS  CBA  109.43  3.000
 DI0  OBW  CBS  CBA  107.17  3.000
 DI0  CCD  OBW  CBS  113.69  3.000
 DI0  H44  CCD  H43  106.91  3.000
 DI0  H44  CCD  CCC  107.85  3.000
 DI0  H43  CCD  CCC  110.05  3.000
 DI0  H44  CCD  OBW  110.48  3.000
 DI0  H43  CCD  OBW  110.98  3.000
 DI0  CCC  CCD  OBW  110.47  3.000
 DI0  H46  CCC  H45  107.12  3.000
 DI0  H46  CCC  OBX  111.05  3.000
 DI0  H45  CCC  OBX  106.43  3.000
 DI0  H46  CCC  CCD  109.25  3.000
 DI0  H45  CCC  CCD  107.22  3.000
 DI0  OBX  CCC  CCD  115.35  3.000
 DI0  CCE  OBX  CCC  115.50  3.000
 DI0  H49  CCE  H48  107.88  3.000
 DI0  H49  CCE  H47  108.10  3.000
 DI0  H48  CCE  H47  108.32  3.000
 DI0  H49  CCE  OBX  111.86  3.000
 DI0  H48  CCE  OBX  112.97  3.000
 DI0  H47  CCE  OBX  107.56  3.000
 DI0  H50  NAQ  CAK  109.53  3.000
 DI0  H50  NAQ  CBA  108.33  3.000
 DI0  CAK  NAQ  CBA  116.12  3.000
 DI0  H52  CAK  CBB  105.93  3.000
 DI0  H52  CAK  NAQ  109.56  3.000
 DI0  CBB  CAK  NAQ  109.25  3.000
 DI0  H52  CAK  CAI  107.83  3.000
 DI0  CBB  CAK  CAI  113.78  3.000
 DI0  NAQ  CAK  CAI  110.34  3.000
 DI0  H53  CBB  CBC  108.84  3.000
 DI0  H53  CBB  CBV  106.57  3.000
 DI0  CBC  CBB  CBV  109.26  3.000
 DI0  H53  CBB  CAK  106.34  3.000
 DI0  CBC  CBB  CAK  116.41  3.000
 DI0  CBV  CBB  CAK  108.96  3.000
 DI0  H56  CBV  H55  107.56  3.000
 DI0  H56  CBV  H54  107.67  3.000
 DI0  H55  CBV  H54  107.14  3.000
 DI0  H56  CBV  CBB  111.64  3.000
 DI0  H55  CBV  CBB  111.91  3.000
 DI0  H54  CBV  CBB  110.69  3.000
 DI0  H58  CBC  H57  104.47  3.000
 DI0  H58  CBC  CAP  105.87  3.000
 DI0  H57  CBC  CAP  110.18  3.000
 DI0  H58  CBC  CBB  106.56  3.000
 DI0  H57  CBC  CBB  109.05  3.000
 DI0  CAP  CBC  CBB  119.57  3.000
 DI0  CAH  CAP  OBJ  104.04  3.000
 DI0  CAH  CAP  CBR  110.15  3.000
 DI0  OBJ  CAP  CBR  109.15  3.000
 DI0  CAH  CAP  CBC  109.86  3.000
 DI0  OBJ  CAP  CBC  113.68  3.000
 DI0  CBR  CAP  CBC  109.81  3.000
 DI0  H61  CBR  H60  107.58  3.000
 DI0  H61  CBR  H59  107.64  3.000
 DI0  H60  CBR  H59  107.69  3.000
 DI0  H61  CBR  CAP  110.70  3.000
 DI0  H60  CBR  CAP  110.40  3.000
 DI0  H59  CBR  CAP  112.64  3.000
 DI0  H62  OBJ  CAP  108.57  3.000
 DI0  H63  CAH  OAM  108.72  3.000
 DI0  H63  CAH  CAP  106.30  3.000
 DI0  OAM  CAH  CAP  108.45  3.000
 DI0  H63  CAH  CAJ  107.88  3.000
 DI0  OAM  CAH  CAJ  113.02  3.000
 DI0  CAP  CAH  CAJ  112.20  3.000
 DI0  CAB  OAM  CAH  117.37  3.000
 DI0  H64  CAB  OAU  109.60  3.000
 DI0  H64  CAB  CAG  108.56  3.000
 DI0  OAU  CAB  CAG  111.66  3.000
 DI0  H64  CAB  OAM  111.03  3.000
 DI0  CAG  CAB  OAM  107.70  3.000
 DI0  OAU  CAB  OAM  108.30  3.000
 DI0  H65  CAG  CAO  109.57  3.000
 DI0  H65  CAG  OBI  111.57  3.000
 DI0  CAO  CAG  OBI  108.44  3.000
 DI0  H65  CAG  CAB  107.78  3.000
 DI0  OBI  CAG  CAB  109.47  3.000
 DI0  CAO  CAG  CAB  110.01  3.000
 DI0  H66  OBI  CAG  108.27  3.000
 DI0  CBG  OAU  CAB  112.07  3.000
 DI0  H67  CBG  CBD  109.18  3.000
 DI0  H67  CBG  CCA  109.01  3.000
 DI0  CBD  CBG  CCA  112.20  3.000
 DI0  H67  CBG  OAU  109.27  3.000
 DI0  CBD  CBG  OAU  109.08  3.000
 DI0  CCA  CBG  OAU  108.04  3.000
 DI0  H70  CCA  H69  108.28  3.000
 DI0  H70  CCA  H68  107.80  3.000
 DI0  H69  CCA  H68  107.97  3.000
 DI0  H70  CCA  CBG  111.45  3.000
 DI0  H69  CCA  CBG  111.24  3.000
 DI0  H68  CCA  CBG  109.97  3.000
 DI0  H72  CBD  H71  106.89  3.000
 DI0  H72  CBD  CAO  110.16  3.000
 DI0  H71  CBD  CAO  108.62  3.000
 DI0  H72  CBD  CBG  108.93  3.000
 DI0  H71  CBD  CBG  109.34  3.000
 DI0  CAO  CBD  CBG  112.72  3.000
 DI0  H73  CAO  NBE  110.21  3.000
 DI0  H73  CAO  CBD  108.37  3.000
 DI0  NBE  CAO  CBD  107.95  3.000
 DI0  H73  CAO  CAG  105.52  3.000
 DI0  NBE  CAO  CAG  115.42  3.000
 DI0  CBD  CAO  CAG  109.19  3.000
 DI0  CBY  NBE  CBZ  110.02  3.000
 DI0  CBY  NBE  CAO  119.60  3.000
 DI0  CBZ  NBE  CAO  110.89  3.000
 DI0  H77  CBZ  H76  107.42  3.000
 DI0  H77  CBZ  H75  107.65  3.000
 DI0  H76  CBZ  H75  107.13  3.000
 DI0  H77  CBZ  NBE  113.01  3.000
 DI0  H76  CBZ  NBE  111.35  3.000
 DI0  H75  CBZ  NBE  110.03  3.000
 DI0  H80  CBY  H79  108.17  3.000
 DI0  H80  CBY  H78  106.86  3.000
 DI0  H79  CBY  H78  107.44  3.000
 DI0  H80  CBY  NBE  111.63  3.000
 DI0  H79  CBY  NBE  114.55  3.000
 DI0  H78  CBY  NBE  107.85  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
 DI0  Var_01  H1   CCB  OBK  CAN   177.33  30.0  3
 DI0  Var_02  H28  CCF  CBT  CAW   171.79  30.0  3
 DI0  Var_03  H75  CBZ  NBE  CAO  -169.60  30.0  3
 DI0  Var_04  H78  CBY  NBE  CAO   172.26  30.0  3
 DI0  Var_05  CCC  CCD  OBW  CBS  -174.34  30.0  1
 DI0  Var_06  OBX  CCC  CCD  OBW   -72.43  30.0  2
 DI0  Var_07  H41  CBS  OBW  CCD   -62.23  30.0  3
 DI0  Var_08  H47  CCE  OBX  CCC   162.24  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
 DI0  chir_01  CAN  CAT  CAX  CBQ  negativ
 DI0  chir_02  CAX  OBL  CAN  CAZ  positiv
 DI0  chir_03  CAZ  OAV  CAX  CBU  positiv
 DI0  chir_04  CAR  OAV  OAY  CAT  negativ
 DI0  chir_05  CAC  OAY  CAF  CAJ  positiv
 DI0  chir_06  CAJ  CAH  CAC  CBP  positiv
 DI0  chir_07  CAF  CAC  CAE  CBN  positiv
 DI0  chir_08  CAW  OAL  CBT  CAD  positiv
 DI0  chir_09  CAD  CAW  CBM  CAA  positiv
 DI0  chir_10  CAA  OAS  CAD  CAI  negativ
 DI0  chir_11  CAI  CAA  CAK  CBO  positiv
 DI0  chir_12  CBA  OAS  NAQ  CBS  negativ
 DI0  chir_13  CAK  NAQ  CBB  CAI  negativ
 DI0  chir_14  CBB  CAK  CBV  CBC  positiv
 DI0  chir_15  CAP  CAH  CBC  CBR  positiv
 DI0  chir_16  CAH  OAM  CAP  CAJ  negativ
 DI0  chir_17  CAB  OAU  OAM  CAG  negativ
 DI0  chir_18  CAG  OBI  CAB  CAO  negativ
 DI0  chir_19  CBG  OAU  CBD  CCA  negativ
 DI0  chir_20  CAO  NBE  CAG  CBD  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
 DI0  plan-1  CAF  0.020
 DI0  plan-1  CAE  0.020
 DI0  plan-1  OBF  0.020
 DI0  plan-1  OAL  0.020

