79W
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAH | CAG | doub | 1.21Å | 1.24Å | |
| CAG | CAE | sing | 1.47Å | 1.53Å | |
| CAE | CAD | sing | 1.40Å | 1.41Å | Aromatic |
| CAE | CAF | doub | 1.40Å | 1.38Å | Aromatic |
| CAD | CAC | doub | 1.38Å | 1.40Å | Aromatic |
| CAF | CAA | sing | 1.38Å | 1.39Å | Aromatic |
| CAA | CAB | doub | 1.38Å | 1.39Å | Aromatic |
| CAB | CAC | sing | 1.38Å | 1.41Å | Aromatic |
| CAC | CAI | sing | 1.51Å | 1.59Å | |
| CAI | CAJ | sing | 1.54Å | 1.52Å | |
| CAI | SAM | sing | 1.83Å | 1.83Å | |
| CAJ | CAK | sing | 1.51Å | 1.60Å | |
| CAK | OAP | doub | 1.21Å | 1.22Å | |
| CAK | CAL | sing | 1.53Å | 1.54Å | |
| CAL | SAM | sing | 1.83Å | 1.79Å | |
| SAM | OAO | doub | 1.42Å | 1.50Å | |
| SAM | OAN | doub | 1.42Å | 1.53Å | |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAA | HAA | sing | 1.08Å | 1.08Å | |
| CAB | HAB | sing | 1.08Å | 1.08Å | |
| CAI | HAI | sing | 1.09Å | 1.10Å | |
| CAJ | HAJ1 | sing | 1.09Å | 1.10Å | |
| CAJ | HAJ2 | sing | 1.09Å | 1.10Å | |
| CAL | HAL1 | sing | 1.09Å | 1.10Å | |
| CAL | HAL2 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAH | CAG | CAE | 120.5° | 120.0° |
| OAH | CAG | HAG | 119.8° | 120.0° |
| CAG | CAE | CAD | 123.0° | 120.2° |
| CAG | CAE | CAF | 115.6° | 120.1° |
| CAE | CAG | HAG | 119.8° | 120.0° |
| CAD | CAE | CAF | 121.4° | 119.7° |
| CAE | CAD | CAC | 118.8° | 119.8° |
| CAE | CAD | HAD | 120.6° | 120.1° |
| CAE | CAF | CAA | 120.5° | 119.8° |
| CAE | CAF | HAF | 119.8° | 120.1° |
| CAD | CAC | CAB | 118.5° | 120.2° |
| CAD | CAC | CAI | 129.4° | 119.9° |
| CAC | CAD | HAD | 120.6° | 120.1° |
| CAF | CAA | CAB | 118.4° | 120.2° |
| CAA | CAF | HAF | 119.8° | 120.1° |
| CAF | CAA | HAA | 120.8° | 119.9° |
| CAA | CAB | CAC | 122.4° | 120.4° |
| CAB | CAA | HAA | 120.8° | 119.9° |
| CAA | CAB | HAB | 118.8° | 119.8° |
| CAB | CAC | CAI | 112.0° | 119.9° |
| CAC | CAB | HAB | 118.8° | 119.8° |
| CAC | CAI | CAJ | 121.5° | 110.4° |
| CAC | CAI | SAM | 121.5° | 110.4° |
| CAC | CAI | HAI | 86.4° | 110.4° |
| CAJ | CAI | SAM | 101.7° | 104.5° |
| CAI | CAJ | CAK | 101.1° | 108.9° |
| CAJ | CAI | HAI | 112.8° | 110.5° |
| CAI | CAJ | HAJ1 | 112.4° | 109.6° |
| CAI | CAJ | HAJ2 | 112.4° | 109.7° |
| CAI | SAM | CAL | 96.2° | 96.6° |
| CAI | SAM | OAO | 100.1° | 109.4° |
| CAI | SAM | OAN | 121.3° | 109.4° |
| SAM | CAI | HAI | 112.7° | 110.5° |
| CAJ | CAK | OAP | 123.4° | 126.3° |
| CAJ | CAK | CAL | 115.2° | 107.3° |
| CAK | CAJ | HAJ1 | 112.4° | 109.6° |
| CAK | CAJ | HAJ2 | 112.3° | 109.6° |
| OAP | CAK | CAL | 121.0° | 126.4° |
| CAK | CAL | SAM | 101.5° | 102.5° |
| CAK | CAL | HAL1 | 112.2° | 110.8° |
| CAK | CAL | HAL2 | 112.2° | 110.8° |
| CAL | SAM | OAO | 112.4° | 109.4° |
| CAL | SAM | OAN | 109.7° | 109.4° |
| SAM | CAL | HAL1 | 112.2° | 110.7° |
| SAM | CAL | HAL2 | 112.2° | 110.8° |
| OAO | SAM | OAN | 115.5° | 120.0° |
| HAJ1 | CAJ | HAJ2 | 106.4° | 109.4° |
| HAL1 | CAL | HAL2 | 106.6° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAH | CAG | CAE | HAG | 180.0° | 179.8° |
| OAH | CAG | CAE | CAD | 157.6° | 180.0° |
| OAH | CAG | CAE | CAF | 20.9° | 0.3° |
| CAG | CAE | CAD | CAF | 178.5° | 179.7° |
| CAG | CAE | CAD | CAC | 178.9° | 180.0° |
| CAG | CAE | CAF | CAA | 179.2° | 180.0° |
| CAG | CAE | CAD | HAD | 1.0° | 0.0° |
| CAG | CAE | CAF | HAF | 0.8° | 0.0° |
| CAE | CAD | CAC | HAD | 180.0° | 180.0° |
| CAD | CAE | CAF | CAA | 0.6° | 0.2° |
| CAE | CAD | CAC | CAB | 2.7° | 0.0° |
| CAE | CAD | CAC | CAI | 178.6° | 180.0° |
| CAD | CAE | CAG | HAG | 22.4° | 0.2° |
| CAD | CAE | CAF | HAF | 179.4° | 179.8° |
| CAF | CAE | CAD | CAC | 2.6° | 0.3° |
| CAE | CAF | CAA | HAF | 180.0° | 180.0° |
| CAE | CAF | CAA | CAB | 1.1° | 0.0° |
| CAF | CAE | CAG | HAG | 159.1° | 180.0° |
| CAF | CAE | CAD | HAD | 177.5° | 179.8° |
| CAE | CAF | CAA | HAA | 178.9° | 180.0° |
| CAD | CAC | CAB | CAA | 1.1° | 0.2° |
| CAD | CAC | CAB | CAI | 176.6° | 180.0° |
| CAD | CAC | CAI | CAJ | 45.4° | 121.5° |
| CAD | CAC | CAI | SAM | 85.5° | 123.4° |
| CAD | CAC | CAB | HAB | 178.9° | 180.0° |
| CAD | CAC | CAI | HAI | 160.0° | 1.0° |
| CAF | CAA | CAB | HAA | 180.0° | 179.9° |
| CAF | CAA | CAB | CAC | 0.9° | 0.3° |
| CAF | CAA | CAB | HAB | 179.1° | 180.0° |
| CAA | CAB | CAC | HAB | 180.0° | 179.8° |
| CAA | CAB | CAC | CAI | 177.7° | 179.7° |
| CAB | CAA | CAF | HAF | 178.8° | 180.0° |
| CAB | CAC | CAI | CAJ | 130.7° | 58.6° |
| CAB | CAC | CAI | SAM | 98.3° | 56.5° |
| CAB | CAC | CAD | HAD | 177.3° | 180.0° |
| CAC | CAB | CAA | HAA | 179.1° | 179.8° |
| CAB | CAC | CAI | HAI | 16.1° | 179.0° |
| CAC | CAI | CAJ | SAM | 138.9° | 118.7° |
| CAC | CAI | CAJ | HAI | 100.2° | 122.4° |
| CAC | CAI | SAM | HAI | 100.1° | 122.4° |
| CAC | CAI | CAJ | CAK | 173.6° | 146.7° |
| CAC | CAI | SAM | CAL | 176.6° | 120.9° |
| CAC | CAI | SAM | OAO | 62.4° | 125.8° |
| CAC | CAI | SAM | OAN | 65.9° | 7.5° |
| CAI | CAC | CAD | HAD | 1.4° | 0.0° |
| CAI | CAC | CAB | HAB | 2.4° | 0.0° |
| CAC | CAI | CAJ | HAJ1 | 66.4° | 26.8° |
| CAC | CAI | CAJ | HAJ2 | 53.6° | 93.4° |
| CAJ | CAI | SAM | HAI | 121.0° | 118.8° |
| CAI | CAJ | CAK | HAJ1 | 120.0° | 119.9° |
| CAI | CAJ | CAK | HAJ2 | 120.0° | 120.0° |
| CAI | CAJ | CAK | OAP | 151.9° | 132.2° |
| CAI | CAJ | CAK | CAL | 35.0° | 47.7° |
| CAJ | CAI | SAM | CAL | 44.6° | 2.1° |
| CAJ | CAI | SAM | OAO | 158.7° | 115.4° |
| CAJ | CAI | SAM | OAN | 72.9° | 111.2° |
| CAI | CAJ | HAJ1 | HAJ2 | 123.4° | 120.3° |
| SAM | CAI | CAJ | CAK | 47.5° | 27.9° |
| CAI | SAM | CAL | CAK | 22.8° | 23.2° |
| CAI | SAM | CAL | OAO | 103.7° | 113.3° |
| CAI | SAM | CAL | OAN | 126.4° | 113.3° |
| CAI | SAM | OAO | OAN | 132.0° | 127.7° |
| SAM | CAI | CAJ | HAJ1 | 72.5° | 92.0° |
| SAM | CAI | CAJ | HAJ2 | 167.5° | 147.8° |
| CAI | SAM | CAL | HAL1 | 142.8° | 95.1° |
| CAI | SAM | CAL | HAL2 | 97.2° | 141.5° |
| CAJ | CAK | OAP | CAL | 172.7° | 179.9° |
| CAJ | CAK | CAL | SAM | 3.9° | 42.9° |
| CAK | CAJ | CAI | HAI | 73.5° | 91.0° |
| CAK | CAJ | HAJ1 | HAJ2 | 123.4° | 120.2° |
| CAJ | CAK | CAL | HAL1 | 116.1° | 75.3° |
| CAJ | CAK | CAL | HAL2 | 123.9° | 161.1° |
| OAP | CAK | CAL | SAM | 177.2° | 137.0° |
| OAP | CAK | CAJ | HAJ1 | 88.1° | 107.9° |
| OAP | CAK | CAJ | HAJ2 | 31.9° | 12.2° |
| OAP | CAK | CAL | HAL1 | 57.2° | 104.8° |
| OAP | CAK | CAL | HAL2 | 62.8° | 18.8° |
| CAK | CAL | SAM | HAL1 | 120.0° | 118.2° |
| CAK | CAL | SAM | HAL2 | 120.0° | 118.3° |
| CAK | CAL | SAM | OAO | 126.4° | 90.1° |
| CAK | CAL | SAM | OAN | 103.6° | 136.5° |
| CAL | CAK | CAJ | HAJ1 | 85.0° | 72.2° |
| CAL | CAK | CAJ | HAJ2 | 155.0° | 167.7° |
| CAK | CAL | HAL1 | HAL2 | 123.2° | 123.5° |
| CAL | SAM | OAO | OAN | 126.9° | 127.7° |
| CAL | SAM | CAI | HAI | 76.5° | 116.7° |
| SAM | CAL | HAL1 | HAL2 | 123.2° | 123.4° |
| OAO | SAM | CAI | HAI | 37.7° | 3.4° |
| OAO | SAM | CAL | HAL1 | 113.6° | 151.7° |
| OAO | SAM | CAL | HAL2 | 6.5° | 28.2° |
| OAN | SAM | CAI | HAI | 166.0° | 130.0° |
| OAN | SAM | CAL | HAL1 | 16.4° | 18.3° |
| OAN | SAM | CAL | HAL2 | 136.4° | 105.2° |
| HAF | CAF | CAA | HAA | 1.2° | 0.0° |
| HAA | CAA | CAB | HAB | 0.9° | 0.0° |
| HAI | CAI | CAJ | HAJ1 | 166.5° | 149.2° |
| HAI | CAI | CAJ | HAJ2 | 46.5° | 29.0° |
