28E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAG | CAY | sing | 1.36Å | 1.34Å | |
| CAY | CAK | doub | 1.39Å | 1.38Å | Aromatic |
| CAY | CBD | sing | 1.39Å | 1.38Å | Aromatic |
| CAK | CAT | sing | 1.39Å | 1.37Å | Aromatic |
| CAP | CBD | sing | 1.51Å | 1.53Å | |
| CAP | CBE | sing | 1.53Å | 1.54Å | |
| CBD | CBC | doub | 1.38Å | 1.39Å | Aromatic |
| CAT | OAB | sing | 1.36Å | 1.36Å | |
| CAT | CAN | doub | 1.39Å | 1.38Å | Aromatic |
| OAQ | CBE | sing | 1.43Å | 1.45Å | |
| CBE | CBF | sing | 1.53Å | 1.53Å | |
| CBC | CAN | sing | 1.39Å | 1.40Å | Aromatic |
| CBC | OAR | sing | 1.36Å | 1.36Å | |
| CBF | OAR | sing | 1.43Å | 1.45Å | |
| CBF | CBA | sing | 1.51Å | 1.50Å | |
| CBA | CAJ | doub | 1.38Å | 1.38Å | Aromatic |
| CBA | CAO | sing | 1.38Å | 1.40Å | Aromatic |
| CAJ | CAI | sing | 1.38Å | 1.40Å | Aromatic |
| CAO | CAV | doub | 1.38Å | 1.38Å | Aromatic |
| CAI | CAU | doub | 1.39Å | 1.41Å | Aromatic |
| CAV | CAU | sing | 1.39Å | 1.37Å | Aromatic |
| CAV | OAD | sing | 1.36Å | 1.37Å | |
| CAU | OAC | sing | 1.36Å | 1.34Å | |
| OAB | H1 | sing | 0.97Å | 0.95Å | |
| CAK | H2 | sing | 1.08Å | 1.08Å | |
| OAG | H3 | sing | 0.97Å | 0.95Å | |
| CAP | H4 | sing | 1.09Å | 1.10Å | |
| CAP | H5 | sing | 1.09Å | 1.10Å | |
| CAN | H6 | sing | 1.08Å | 1.08Å | |
| CBF | H7 | sing | 1.09Å | 1.10Å | |
| CBE | H8 | sing | 1.09Å | 1.10Å | |
| OAQ | H9 | sing | 0.97Å | 0.95Å | |
| CAO | H10 | sing | 1.08Å | 1.08Å | |
| OAD | H11 | sing | 0.97Å | 0.95Å | |
| OAC | H12 | sing | 0.97Å | 0.95Å | |
| CAI | H13 | sing | 1.08Å | 1.08Å | |
| CAJ | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAG | CAY | CAK | 116.7° | 119.8° |
| OAG | CAY | CBD | 121.1° | 119.9° |
| CAY | OAG | H3 | 109.5° | 113.9° |
| CAK | CAY | CBD | 122.2° | 120.2° |
| CAY | CAK | CAT | 120.5° | 119.9° |
| CAY | CAK | H2 | 119.7° | 120.0° |
| CAY | CBD | CAP | 121.7° | 118.7° |
| CAY | CBD | CBC | 117.2° | 119.9° |
| CAK | CAT | OAB | 119.6° | 120.1° |
| CAK | CAT | CAN | 118.7° | 119.9° |
| CAT | CAK | H2 | 119.7° | 120.1° |
| CBD | CAP | CBE | 108.1° | 109.7° |
| CAP | CBD | CBC | 121.0° | 121.4° |
| CBD | CAP | H4 | 109.8° | 109.4° |
| CBD | CAP | H5 | 109.9° | 109.5° |
| CAP | CBE | OAQ | 117.1° | 109.7° |
| CAP | CBE | CBF | 108.4° | 108.3° |
| CBE | CAP | H4 | 109.8° | 109.4° |
| CBE | CAP | H5 | 109.8° | 109.4° |
| CAP | CBE | H8 | 106.6° | 109.7° |
| CBD | CBC | CAN | 121.0° | 119.8° |
| CBD | CBC | OAR | 120.9° | 121.8° |
| OAB | CAT | CAN | 121.6° | 120.1° |
| CAT | OAB | H1 | 109.5° | 114.0° |
| CAT | CAN | CBC | 120.3° | 120.3° |
| CAT | CAN | H6 | 119.8° | 119.8° |
| OAQ | CBE | CBF | 110.0° | 109.7° |
| OAQ | CBE | H8 | 107.7° | 109.7° |
| CBE | OAQ | H9 | 109.5° | 114.0° |
| CBE | CBF | OAR | 110.1° | 108.3° |
| CBE | CBF | CBA | 115.3° | 109.7° |
| CBE | CBF | H7 | 106.7° | 109.7° |
| CBF | CBE | H8 | 106.7° | 109.7° |
| CAN | CBC | OAR | 118.1° | 118.4° |
| CBC | CAN | H6 | 119.9° | 119.9° |
| CBC | OAR | CBF | 121.8° | 117.9° |
| OAR | CBF | CBA | 109.7° | 109.7° |
| OAR | CBF | H7 | 107.6° | 109.7° |
| CBF | CBA | CAJ | 123.7° | 119.9° |
| CBF | CBA | CAO | 117.3° | 120.0° |
| CBA | CBF | H7 | 107.1° | 109.7° |
| CAJ | CBA | CAO | 118.9° | 120.1° |
| CBA | CAJ | CAI | 120.7° | 120.1° |
| CBA | CAJ | H14 | 119.6° | 119.9° |
| CBA | CAO | CAV | 121.4° | 120.0° |
| CBA | CAO | H10 | 119.3° | 120.0° |
| CAJ | CAI | CAU | 118.7° | 120.0° |
| CAJ | CAI | H13 | 120.7° | 120.0° |
| CAI | CAJ | H14 | 119.7° | 120.0° |
| CAO | CAV | CAU | 119.1° | 119.9° |
| CAO | CAV | OAD | 119.6° | 120.1° |
| CAV | CAO | H10 | 119.3° | 120.0° |
| CAI | CAU | CAV | 121.1° | 119.8° |
| CAI | CAU | OAC | 121.8° | 120.1° |
| CAU | CAI | H13 | 120.6° | 120.0° |
| CAU | CAV | OAD | 121.2° | 120.1° |
| CAV | CAU | OAC | 117.0° | 120.1° |
| CAV | OAD | H11 | 109.5° | 114.0° |
| CAU | OAC | H12 | 109.5° | 114.0° |
| H4 | CAP | H5 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAG | CAY | CAK | CBD | 179.5° | 179.9° |
| OAG | CAY | CAK | CAT | 179.8° | 180.0° |
| OAG | CAY | CBD | CAP | 1.6° | 0.4° |
| OAG | CAY | CBD | CBC | 179.3° | 179.8° |
| OAG | CAY | CAK | H2 | 0.1° | 0.0° |
| CAY | CAK | CAT | H2 | 180.0° | 180.0° |
| CAK | CAY | CBD | CAP | 178.8° | 179.5° |
| CAK | CAY | CBD | CBC | 1.2° | 0.2° |
| CAY | CAK | CAT | OAB | 179.5° | 179.9° |
| CAY | CAK | CAT | CAN | 0.2° | 0.4° |
| CAK | CAY | OAG | H3 | 180.0° | 90.1° |
| CBD | CAY | CAK | CAT | 0.6° | 0.0° |
| CAY | CBD | CAP | CBC | 177.5° | 179.8° |
| CAY | CBD | CAP | CBE | 150.6° | 162.3° |
| CAY | CBD | CBC | CAN | 1.1° | 0.1° |
| CAY | CBD | CBC | OAR | 179.6° | 179.4° |
| CBD | CAY | CAK | H2 | 179.4° | 180.0° |
| CBD | CAY | OAG | H3 | 0.4° | 90.0° |
| CAY | CBD | CAP | H4 | 30.8° | 77.7° |
| CAY | CBD | CAP | H5 | 89.6° | 42.2° |
| CAK | CAT | OAB | CAN | 179.6° | 179.7° |
| CAK | CAT | CAN | CBC | 0.3° | 0.5° |
| CAK | CAT | OAB | H1 | 180.0° | 89.7° |
| CAK | CAT | CAN | H6 | 179.7° | 179.7° |
| CBD | CAP | CBE | H4 | 119.7° | 120.0° |
| CBD | CAP | CBE | H5 | 119.8° | 120.1° |
| CBD | CAP | CBE | OAQ | 179.2° | 71.5° |
| CBD | CAP | CBE | CBF | 55.8° | 48.2° |
| CAP | CBD | CBC | CAN | 178.7° | 179.7° |
| CAP | CBD | CBC | OAR | 1.9° | 0.8° |
| CBD | CAP | H4 | H5 | 120.7° | 119.9° |
| CBD | CAP | CBE | H8 | 58.7° | 167.9° |
| CBE | CAP | CBD | CBC | 26.9° | 18.0° |
| CAP | CBE | OAQ | CBF | 124.2° | 118.9° |
| CAP | CBE | OAQ | H8 | 119.9° | 120.6° |
| CAP | CBE | CBF | H8 | 114.4° | 119.7° |
| CAP | CBE | CBF | OAR | 59.0° | 64.7° |
| CAP | CBE | CBF | CBA | 65.8° | 175.6° |
| CBE | CAP | H4 | H5 | 120.7° | 119.9° |
| CAP | CBE | CBF | H7 | 175.4° | 55.0° |
| CAP | CBE | OAQ | H9 | 180.0° | 60.0° |
| CBD | CBC | CAN | CAT | 0.4° | 0.3° |
| CBD | CBC | CAN | OAR | 179.4° | 179.5° |
| CBD | CBC | OAR | CBF | 0.0° | 17.5° |
| CBC | CBD | CAP | H4 | 146.7° | 102.1° |
| CBC | CBD | CAP | H5 | 92.9° | 138.0° |
| CBD | CBC | CAN | H6 | 179.6° | 179.9° |
| OAB | CAT | CAN | CBC | 179.3° | 179.8° |
| OAB | CAT | CAK | H2 | 0.6° | 0.1° |
| OAB | CAT | CAN | H6 | 0.7° | 0.1° |
| CAT | CAN | CBC | H6 | 180.0° | 179.8° |
| CAT | CAN | CBC | OAR | 179.7° | 179.8° |
| CAN | CAT | OAB | H1 | 0.4° | 90.0° |
| CAN | CAT | CAK | H2 | 179.8° | 179.7° |
| OAQ | CBE | CBF | H8 | 116.5° | 120.6° |
| OAQ | CBE | CBF | OAR | 171.9° | 55.1° |
| OAQ | CBE | CBF | CBA | 63.3° | 64.7° |
| OAQ | CBE | CAP | H4 | 59.5° | 168.4° |
| OAQ | CBE | CAP | H5 | 61.0° | 48.5° |
| OAQ | CBE | CBF | H7 | 55.4° | 174.8° |
| CBE | CBF | OAR | CBC | 31.3° | 49.3° |
| CBE | CBF | OAR | CBA | 127.9° | 119.7° |
| CBE | CBF | OAR | H7 | 115.9° | 119.7° |
| CBE | CBF | CBA | H7 | 118.5° | 120.6° |
| CBE | CBF | CBA | CAJ | 87.8° | 83.9° |
| CBE | CBF | CBA | CAO | 94.3° | 95.9° |
| CBF | CBE | CAP | H4 | 175.5° | 71.8° |
| CBF | CBE | CAP | H5 | 64.1° | 168.3° |
| CBF | CBE | OAQ | H9 | 55.8° | 178.9° |
| CAN | CBC | OAR | CBF | 179.3° | 163.0° |
| CBC | OAR | CBF | CBA | 96.7° | 169.0° |
| OAR | CBC | CAN | H6 | 0.3° | 0.4° |
| CBC | OAR | CBF | H7 | 147.2° | 70.4° |
| OAR | CBF | CBA | H7 | 116.5° | 120.5° |
| OAR | CBF | CBA | CAJ | 37.2° | 35.0° |
| OAR | CBF | CBA | CAO | 140.7° | 145.3° |
| OAR | CBF | CBE | H8 | 55.4° | 175.6° |
| CBF | CBA | CAJ | CAO | 177.9° | 179.8° |
| CBF | CBA | CAJ | CAI | 178.0° | 179.8° |
| CBF | CBA | CAO | CAV | 177.8° | 179.9° |
| CBA | CBF | CBE | H8 | 179.8° | 55.9° |
| CBF | CBA | CAO | H10 | 2.2° | 0.0° |
| CBF | CBA | CAJ | H14 | 2.0° | 0.0° |
| CBA | CAJ | CAI | H14 | 180.0° | 179.7° |
| CAJ | CBA | CAO | CAV | 0.2° | 0.2° |
| CBA | CAJ | CAI | CAU | 1.2° | 0.5° |
| CAJ | CBA | CBF | H7 | 153.7° | 155.5° |
| CAJ | CBA | CAO | H10 | 179.8° | 179.8° |
| CBA | CAJ | CAI | H13 | 178.8° | 179.7° |
| CAO | CBA | CAJ | CAI | 0.2° | 0.5° |
| CBA | CAO | CAV | H10 | 180.0° | 180.0° |
| CBA | CAO | CAV | CAU | 0.5° | 0.1° |
| CBA | CAO | CAV | OAD | 179.7° | 180.0° |
| CAO | CBA | CBF | H7 | 24.2° | 24.7° |
| CAO | CBA | CAJ | H14 | 179.8° | 179.8° |
| CAJ | CAI | CAU | H13 | 180.0° | 179.8° |
| CAJ | CAI | CAU | CAV | 1.9° | 0.2° |
| CAJ | CAI | CAU | OAC | 179.9° | 179.7° |
| CAO | CAV | CAU | CAI | 1.6° | 0.1° |
| CAO | CAV | CAU | OAD | 179.8° | 180.0° |
| CAO | CAV | CAU | OAC | 179.7° | 180.0° |
| CAO | CAV | OAD | H11 | 180.0° | 90.0° |
| CAI | CAU | CAV | OAC | 178.1° | 179.9° |
| CAI | CAU | CAV | OAD | 178.6° | 180.0° |
| CAI | CAU | OAC | H12 | 180.0° | 89.9° |
| CAU | CAI | CAJ | H14 | 178.8° | 179.8° |
| CAU | CAV | CAO | H10 | 179.5° | 179.9° |
| CAU | CAV | OAD | H11 | 0.2° | 90.0° |
| CAV | CAU | OAC | H12 | 1.9° | 90.0° |
| CAV | CAU | CAI | H13 | 178.1° | 180.0° |
| OAD | CAV | CAU | OAC | 0.5° | 0.0° |
| OAD | CAV | CAO | H10 | 0.3° | 0.0° |
| OAC | CAU | CAI | H13 | 0.1° | 0.1° |
| H4 | CAP | CBE | H8 | 61.1° | 47.8° |
| H5 | CAP | CBE | H8 | 178.5° | 72.0° |
| H7 | CBF | CBE | H8 | 61.1° | 64.7° |
| H8 | CBE | OAQ | H9 | 60.1° | 60.5° |
| H13 | CAI | CAJ | H14 | 1.2° | 0.0° |
