3X8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAJ | CAK | doub | 1.38Å | 1.39Å | Aromatic |
| CAJ | CAI | sing | 1.38Å | 1.39Å | Aromatic |
| CAK | CAL | sing | 1.38Å | 1.39Å | Aromatic |
| CAI | CAH | doub | 1.38Å | 1.39Å | Aromatic |
| CAL | CAG | doub | 1.39Å | 1.39Å | Aromatic |
| CAH | CAG | sing | 1.39Å | 1.39Å | Aromatic |
| CAG | CAD | sing | 1.48Å | 1.40Å | |
| CAD | CAE | doub | 1.39Å | 1.39Å | Aromatic |
| CAD | CAC | sing | 1.39Å | 1.40Å | Aromatic |
| CAE | CAF | sing | 1.38Å | 1.39Å | Aromatic |
| CAC | CAB | doub | 1.38Å | 1.40Å | Aromatic |
| CAF | CAA | doub | 1.39Å | 1.39Å | Aromatic |
| CAB | CAA | sing | 1.39Å | 1.39Å | Aromatic |
| CAA | O1 | sing | 1.36Å | 1.37Å | |
| O1 | C1 | sing | 1.43Å | 1.44Å | |
| C1 | O5 | sing | 1.43Å | 1.45Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| O5 | C5 | sing | 1.43Å | 1.44Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C5 | C4 | sing | 1.53Å | 1.52Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | O2 | sing | 1.43Å | 1.44Å | |
| C6 | O6 | sing | 1.43Å | 1.43Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C3 | O3 | sing | 1.43Å | 1.44Å | |
| C4 | O4 | sing | 1.43Å | 1.43Å | |
| C4 | H41 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| CAJ | HAJ | sing | 1.08Å | 1.08Å | |
| CAK | HAK | sing | 1.08Å | 1.08Å | |
| CAL | HAL | sing | 1.08Å | 1.08Å | |
| CAC | HAC | sing | 1.08Å | 1.08Å | |
| CAB | HAB | sing | 1.08Å | 1.08Å | |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| O6 | H63 | sing | 0.97Å | 0.95Å | |
| O4 | H42 | sing | 0.97Å | 0.95Å | |
| O3 | H32 | sing | 0.97Å | 0.95Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| O2 | H22 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAK | CAJ | CAI | 119.8° | 120.2° |
| CAJ | CAK | CAL | 119.8° | 120.2° |
| CAK | CAJ | HAJ | 120.1° | 119.9° |
| CAJ | CAK | HAK | 120.1° | 119.9° |
| CAJ | CAI | CAH | 120.4° | 120.1° |
| CAJ | CAI | HAI | 119.8° | 120.0° |
| CAI | CAJ | HAJ | 120.1° | 119.8° |
| CAK | CAL | CAG | 120.7° | 119.8° |
| CAL | CAK | HAK | 120.1° | 119.9° |
| CAK | CAL | HAL | 119.7° | 120.1° |
| CAI | CAH | CAG | 120.0° | 119.9° |
| CAI | CAH | HAH | 120.0° | 120.0° |
| CAH | CAI | HAI | 119.8° | 119.9° |
| CAL | CAG | CAH | 119.4° | 119.8° |
| CAL | CAG | CAD | 119.5° | 120.1° |
| CAG | CAL | HAL | 119.7° | 120.0° |
| CAH | CAG | CAD | 121.1° | 120.1° |
| CAG | CAH | HAH | 120.0° | 120.1° |
| CAG | CAD | CAE | 119.1° | 120.0° |
| CAG | CAD | CAC | 121.7° | 120.1° |
| CAE | CAD | CAC | 119.3° | 119.9° |
| CAD | CAE | CAF | 120.1° | 119.9° |
| CAD | CAE | HAE | 119.9° | 120.1° |
| CAD | CAC | CAB | 120.6° | 119.9° |
| CAD | CAC | HAC | 119.7° | 120.0° |
| CAE | CAF | CAA | 120.9° | 120.1° |
| CAF | CAE | HAE | 119.9° | 120.0° |
| CAE | CAF | HAF | 119.6° | 120.0° |
| CAC | CAB | CAA | 119.7° | 120.1° |
| CAB | CAC | HAC | 119.7° | 120.1° |
| CAC | CAB | HAB | 120.2° | 120.0° |
| CAF | CAA | CAB | 119.4° | 120.1° |
| CAF | CAA | O1 | 116.6° | 119.9° |
| CAA | CAF | HAF | 119.6° | 120.0° |
| CAB | CAA | O1 | 124.0° | 119.9° |
| CAA | CAB | HAB | 120.2° | 120.0° |
| CAA | O1 | C1 | 122.9° | 117.0° |
| O1 | C1 | O5 | 113.5° | 109.5° |
| O1 | C1 | C2 | 106.1° | 109.5° |
| O1 | C1 | H1 | 109.8° | 109.4° |
| O5 | C1 | C2 | 109.0° | 109.4° |
| C1 | O5 | C5 | 111.5° | 114.1° |
| O5 | C1 | H1 | 109.6° | 109.5° |
| C1 | C2 | C3 | 108.0° | 109.1° |
| C1 | C2 | O2 | 109.9° | 109.5° |
| C2 | C1 | H1 | 108.6° | 109.5° |
| C1 | C2 | H21 | 109.0° | 109.6° |
| O5 | C5 | C6 | 109.8° | 109.5° |
| O5 | C5 | C4 | 110.5° | 109.4° |
| O5 | C5 | H5 | 109.7° | 109.5° |
| C6 | C5 | C4 | 109.7° | 109.5° |
| C5 | C6 | O6 | 109.9° | 109.5° |
| C6 | C5 | H5 | 108.5° | 109.4° |
| C5 | C6 | H62 | 109.4° | 109.5° |
| C5 | C6 | H61 | 109.3° | 109.4° |
| C5 | C4 | C3 | 109.1° | 109.2° |
| C5 | C4 | O4 | 108.8° | 109.5° |
| C5 | C4 | H41 | 109.3° | 109.5° |
| C4 | C5 | H5 | 108.7° | 109.5° |
| C3 | C2 | O2 | 110.6° | 109.5° |
| C2 | C3 | C4 | 108.1° | 109.1° |
| C2 | C3 | O3 | 111.0° | 109.5° |
| C2 | C3 | H31 | 108.7° | 109.6° |
| C3 | C2 | H21 | 109.0° | 109.5° |
| O2 | C2 | H21 | 110.2° | 109.6° |
| C2 | O2 | H22 | 109.5° | 114.0° |
| O6 | C6 | H62 | 109.4° | 109.5° |
| O6 | C6 | H61 | 109.4° | 109.5° |
| C6 | O6 | H63 | 109.5° | 114.0° |
| C4 | C3 | O3 | 110.3° | 109.6° |
| C3 | C4 | O4 | 109.6° | 109.5° |
| C3 | C4 | H41 | 109.4° | 109.5° |
| C4 | C3 | H31 | 108.8° | 109.5° |
| O3 | C3 | H31 | 109.9° | 109.5° |
| C3 | O3 | H32 | 109.5° | 114.0° |
| O4 | C4 | H41 | 110.6° | 109.5° |
| C4 | O4 | H42 | 109.5° | 114.0° |
| H62 | C6 | H61 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAK | CAJ | CAI | HAJ | 180.0° | 179.9° |
| CAJ | CAK | CAL | HAK | 180.0° | 179.9° |
| CAK | CAJ | CAI | CAH | 0.0° | 0.1° |
| CAJ | CAK | CAL | CAG | 0.2° | 0.1° |
| CAK | CAJ | CAI | HAI | 180.0° | 180.0° |
| CAJ | CAK | CAL | HAL | 179.8° | 180.0° |
| CAI | CAJ | CAK | CAL | 0.2° | 0.1° |
| CAJ | CAI | CAH | HAI | 180.0° | 179.9° |
| CAJ | CAI | CAH | CAG | 0.2° | 0.1° |
| CAJ | CAI | CAH | HAH | 179.8° | 179.7° |
| CAI | CAJ | CAK | HAK | 179.9° | 180.0° |
| CAK | CAL | CAG | HAL | 180.0° | 179.9° |
| CAK | CAL | CAG | CAH | 0.1° | 0.1° |
| CAK | CAL | CAG | CAD | 180.0° | 179.8° |
| CAL | CAK | CAJ | HAJ | 179.8° | 180.0° |
| CAI | CAH | CAG | CAL | 0.1° | 0.1° |
| CAI | CAH | CAG | HAH | 180.0° | 179.7° |
| CAI | CAH | CAG | CAD | 179.8° | 179.7° |
| CAH | CAI | CAJ | HAJ | 180.0° | 179.9° |
| CAL | CAG | CAH | CAD | 180.0° | 179.7° |
| CAL | CAG | CAD | CAE | 32.9° | 0.3° |
| CAL | CAG | CAD | CAC | 146.9° | 180.0° |
| CAL | CAG | CAH | HAH | 179.9° | 179.6° |
| CAG | CAL | CAK | HAK | 179.8° | 179.9° |
| CAH | CAG | CAD | CAE | 147.0° | 180.0° |
| CAH | CAG | CAD | CAC | 33.1° | 0.3° |
| CAG | CAH | CAI | HAI | 179.8° | 180.0° |
| CAH | CAG | CAL | HAL | 180.0° | 180.0° |
| CAG | CAD | CAE | CAC | 179.8° | 179.7° |
| CAG | CAD | CAE | CAF | 179.9° | 180.0° |
| CAG | CAD | CAC | CAB | 179.7° | 180.0° |
| CAD | CAG | CAH | HAH | 0.2° | 0.0° |
| CAD | CAG | CAL | HAL | 0.0° | 0.3° |
| CAG | CAD | CAC | HAC | 0.3° | 0.1° |
| CAG | CAD | CAE | HAE | 0.1° | 0.0° |
| CAD | CAE | CAF | HAE | 180.0° | 179.9° |
| CAE | CAD | CAC | CAB | 0.1° | 0.3° |
| CAD | CAE | CAF | CAA | 0.1° | 0.1° |
| CAE | CAD | CAC | HAC | 179.9° | 179.7° |
| CAD | CAE | CAF | HAF | 179.8° | 180.0° |
| CAC | CAD | CAE | CAF | 0.0° | 0.4° |
| CAD | CAC | CAB | HAC | 180.0° | 179.9° |
| CAD | CAC | CAB | CAA | 0.1° | 0.1° |
| CAD | CAC | CAB | HAB | 179.9° | 180.0° |
| CAC | CAD | CAE | HAE | 179.9° | 179.7° |
| CAE | CAF | CAA | HAF | 180.0° | 179.9° |
| CAE | CAF | CAA | CAB | 0.1° | 0.2° |
| CAE | CAF | CAA | O1 | 179.8° | 179.9° |
| CAC | CAB | CAA | CAF | 0.0° | 0.2° |
| CAC | CAB | CAA | HAB | 180.0° | 179.9° |
| CAC | CAB | CAA | O1 | 179.9° | 180.0° |
| CAF | CAA | CAB | O1 | 179.9° | 179.8° |
| CAF | CAA | O1 | C1 | 176.5° | 0.3° |
| CAF | CAA | CAB | HAB | 180.0° | 179.7° |
| CAA | CAF | CAE | HAE | 179.8° | 180.0° |
| CAB | CAA | O1 | C1 | 3.7° | 180.0° |
| CAA | CAB | CAC | HAC | 179.9° | 180.0° |
| CAB | CAA | CAF | HAF | 179.9° | 179.7° |
| CAA | O1 | C1 | O5 | 59.8° | 70.0° |
| CAA | O1 | C1 | C2 | 179.5° | 170.0° |
| O1 | CAA | CAB | HAB | 0.1° | 0.0° |
| O1 | CAA | CAF | HAF | 0.3° | 0.1° |
| CAA | O1 | C1 | H1 | 63.3° | 50.0° |
| O1 | C1 | O5 | C2 | 118.1° | 120.0° |
| O1 | C1 | O5 | H1 | 123.2° | 120.0° |
| O1 | C1 | C2 | H1 | 118.0° | 120.0° |
| O1 | C1 | O5 | C5 | 56.0° | 58.9° |
| O1 | C1 | C2 | C3 | 61.0° | 62.4° |
| O1 | C1 | C2 | O2 | 178.3° | 177.7° |
| O1 | C1 | C2 | H21 | 57.3° | 57.5° |
| O5 | C1 | C2 | H1 | 119.4° | 120.0° |
| C1 | O5 | C5 | C6 | 178.5° | 178.8° |
| C1 | O5 | C5 | C4 | 60.4° | 61.1° |
| O5 | C1 | C2 | C3 | 61.6° | 57.6° |
| O5 | C1 | C2 | O2 | 59.1° | 62.3° |
| C1 | O5 | C5 | H5 | 59.4° | 58.9° |
| O5 | C1 | C2 | H21 | 179.9° | 177.5° |
| C2 | C1 | O5 | C5 | 62.1° | 61.2° |
| C1 | C2 | C3 | O2 | 120.3° | 119.9° |
| C1 | C2 | C3 | H21 | 118.3° | 119.9° |
| C1 | C2 | O2 | H21 | 120.2° | 120.2° |
| C1 | C2 | C3 | C4 | 60.4° | 56.9° |
| C1 | C2 | C3 | O3 | 178.5° | 176.8° |
| C1 | C2 | C3 | H31 | 57.6° | 63.0° |
| C1 | C2 | O2 | H22 | 180.0° | 60.0° |
| O5 | C5 | C6 | C4 | 121.5° | 120.0° |
| O5 | C5 | C6 | H5 | 119.9° | 120.0° |
| O5 | C5 | C4 | H5 | 120.4° | 120.0° |
| O5 | C5 | C6 | O6 | 61.1° | 65.0° |
| O5 | C5 | C4 | C3 | 58.3° | 57.5° |
| O5 | C5 | C4 | O4 | 177.8° | 177.5° |
| O5 | C5 | C4 | H41 | 61.3° | 62.4° |
| O5 | C5 | C6 | H62 | 58.9° | 174.9° |
| O5 | C5 | C6 | H61 | 178.8° | 55.0° |
| C5 | O5 | C1 | H1 | 179.2° | 178.8° |
| C6 | C5 | C4 | H5 | 118.5° | 120.0° |
| C5 | C6 | O6 | H62 | 120.1° | 120.1° |
| C5 | C6 | O6 | H61 | 120.1° | 120.0° |
| C6 | C5 | C4 | C3 | 179.4° | 177.6° |
| C6 | C5 | C4 | O4 | 61.1° | 62.5° |
| C6 | C5 | C4 | H41 | 59.8° | 57.7° |
| C5 | C6 | H62 | H61 | 119.8° | 119.9° |
| C5 | C6 | O6 | H63 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 58.5° | 56.9° |
| C4 | C5 | C6 | O6 | 60.4° | 175.0° |
| C5 | C4 | C3 | O4 | 119.1° | 119.9° |
| C5 | C4 | C3 | H41 | 119.5° | 120.0° |
| C5 | C4 | C3 | O3 | 179.9° | 176.8° |
| C5 | C4 | O4 | H41 | 120.1° | 120.2° |
| C4 | C5 | C6 | H62 | 179.5° | 54.9° |
| C4 | C5 | C6 | H61 | 59.7° | 65.0° |
| C5 | C4 | C3 | H31 | 59.3° | 63.0° |
| C5 | C4 | O4 | H42 | 180.0° | 179.9° |
| C3 | C2 | O2 | H21 | 120.6° | 120.2° |
| C2 | C3 | C4 | O3 | 121.6° | 119.9° |
| C2 | C3 | C4 | H31 | 117.8° | 119.9° |
| C2 | C3 | O3 | H31 | 120.2° | 120.2° |
| C2 | C3 | C4 | O4 | 177.6° | 176.9° |
| C2 | C3 | C4 | H41 | 61.0° | 63.0° |
| C3 | C2 | C1 | H1 | 179.0° | 177.6° |
| C2 | C3 | O3 | H32 | 180.0° | 60.4° |
| C3 | C2 | O2 | H22 | 60.8° | 179.7° |
| O2 | C2 | C3 | C4 | 60.0° | 63.0° |
| O2 | C2 | C3 | O3 | 61.1° | 56.9° |
| O2 | C2 | C3 | H31 | 177.9° | 177.1° |
| O2 | C2 | C1 | H1 | 60.3° | 57.7° |
| O6 | C6 | C5 | H5 | 179.0° | 55.0° |
| O6 | C6 | H62 | H61 | 119.8° | 120.0° |
| C4 | C3 | O3 | H31 | 119.9° | 120.2° |
| C3 | C4 | O4 | H41 | 120.7° | 120.1° |
| C3 | C4 | C5 | H5 | 62.1° | 62.4° |
| C3 | C4 | O4 | H42 | 60.7° | 60.1° |
| C4 | C3 | O3 | H32 | 60.2° | 180.0° |
| C4 | C3 | C2 | H21 | 178.7° | 176.8° |
| O3 | C3 | C4 | O4 | 60.8° | 63.3° |
| O3 | C3 | C4 | H41 | 60.6° | 56.8° |
| O3 | C3 | C2 | H21 | 60.2° | 63.2° |
| O4 | C4 | C5 | H5 | 57.4° | 57.5° |
| O4 | C4 | C3 | H31 | 59.8° | 56.9° |
| H41 | C4 | C5 | H5 | 178.3° | 177.7° |
| H41 | C4 | C3 | H31 | 178.8° | 177.0° |
| H41 | C4 | O4 | H42 | 59.9° | 60.0° |
| H5 | C5 | C6 | H62 | 61.0° | 65.1° |
| H5 | C5 | C6 | H61 | 58.9° | 175.0° |
| H62 | C6 | O6 | H63 | 59.9° | 59.9° |
| H61 | C6 | O6 | H63 | 60.0° | 60.0° |
| H31 | C3 | O3 | H32 | 59.8° | 59.8° |
| H31 | C3 | C2 | H21 | 60.7° | 56.9° |
| HAH | CAH | CAI | HAI | 0.2° | 0.3° |
| HAI | CAI | CAJ | HAJ | 0.0° | 0.1° |
| HAJ | CAJ | CAK | HAK | 0.1° | 0.1° |
| HAK | CAK | CAL | HAL | 0.2° | 0.1° |
| HAC | CAC | CAB | HAB | 0.1° | 0.1° |
| HAE | CAE | CAF | HAF | 0.2° | 0.1° |
| H1 | C1 | C2 | H21 | 60.7° | 62.5° |
| H21 | C2 | O2 | H22 | 59.8° | 60.2° |
