W8G
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.33Å | 1.38Å | Aromatic |
| N1 | C6 | sing | 1.33Å | 1.36Å | Aromatic |
| C2 | N3 | sing | 1.32Å | 1.35Å | Aromatic |
| C2 | NAA | sing | 1.39Å | 1.32Å | |
| N3 | C4 | doub | 1.33Å | 1.37Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.41Å | Aromatic |
| C4 | NAJ | sing | 1.37Å | 1.34Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.36Å | Aromatic |
| C5 | CAC | sing | 1.46Å | 1.32Å | Aromatic |
| C6 | NAP | sing | 1.38Å | 1.41Å | |
| CAB | CAC | doub | 1.34Å | 1.34Å | Aromatic |
| CAB | NAJ | sing | 1.37Å | 1.35Å | Aromatic |
| CAD | CAF | sing | 1.53Å | 1.51Å | |
| CAD | SAK | sing | 1.82Å | 1.85Å | |
| CAE | CAG | sing | 1.53Å | 1.57Å | |
| CAE | SAK | sing | 1.82Å | 1.87Å | |
| CAF | NAP | sing | 1.46Å | 1.46Å | |
| CAG | NAP | sing | 1.46Å | 1.48Å | |
| NAA | HNAA | sing | 0.97Å | 1.00Å | |
| NAA | HNAB | sing | 0.97Å | 1.00Å | |
| CAB | HAB | sing | 1.08Å | 1.08Å | |
| CAC | HAC | sing | 1.08Å | 1.08Å | |
| CAD | HAD | sing | 1.09Å | 1.10Å | |
| CAD | HADA | sing | 1.09Å | 1.10Å | |
| CAE | HAE | sing | 1.09Å | 1.10Å | |
| CAE | HAEA | sing | 1.09Å | 1.10Å | |
| CAF | HAF | sing | 1.09Å | 1.10Å | |
| CAF | HAFA | sing | 1.09Å | 1.10Å | |
| CAG | HAG | sing | 1.09Å | 1.10Å | |
| CAG | HAGA | sing | 1.09Å | 1.10Å | |
| NAJ | HNAJ | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 121.8° | 121.0° |
| N1 | C2 | N3 | 122.0° | 122.5° |
| N1 | C2 | NAA | 118.7° | 118.8° |
| N1 | C6 | C5 | 118.0° | 118.5° |
| N1 | C6 | NAP | 121.9° | 120.8° |
| N3 | C2 | NAA | 119.3° | 118.8° |
| C2 | N3 | C4 | 116.7° | 120.7° |
| C2 | NAA | HNAA | 109.5° | 120.0° |
| C2 | NAA | HNAB | 109.5° | 120.0° |
| N3 | C4 | C5 | 122.1° | 118.6° |
| N3 | C4 | NAJ | 132.9° | 134.2° |
| C5 | C4 | NAJ | 105.0° | 107.2° |
| C4 | C5 | C6 | 119.5° | 118.8° |
| C4 | C5 | CAC | 108.9° | 106.2° |
| C4 | NAJ | CAB | 109.4° | 110.0° |
| C4 | NAJ | HNAJ | 125.3° | 125.0° |
| C6 | C5 | CAC | 131.6° | 135.0° |
| C5 | C6 | NAP | 120.1° | 120.7° |
| C5 | CAC | CAB | 108.1° | 106.9° |
| C5 | CAC | HAC | 125.9° | 126.6° |
| C6 | NAP | CAF | 118.9° | 110.9° |
| C6 | NAP | CAG | 124.6° | 111.0° |
| CAC | CAB | NAJ | 108.6° | 109.7° |
| CAC | CAB | HAB | 125.7° | 125.1° |
| CAB | CAC | HAC | 126.0° | 126.5° |
| NAJ | CAB | HAB | 125.7° | 125.1° |
| CAB | NAJ | HNAJ | 125.3° | 125.0° |
| CAF | CAD | SAK | 109.3° | 108.5° |
| CAD | CAF | NAP | 105.3° | 109.8° |
| CAF | CAD | HAD | 109.5° | 109.7° |
| CAF | CAD | HADA | 109.5° | 109.6° |
| CAD | CAF | HAF | 110.5° | 109.4° |
| CAD | CAF | HAFA | 110.5° | 109.4° |
| CAD | SAK | CAE | 100.0° | 101.9° |
| SAK | CAD | HAD | 109.6° | 109.6° |
| SAK | CAD | HADA | 109.5° | 109.6° |
| CAG | CAE | SAK | 120.5° | 108.5° |
| CAE | CAG | NAP | 109.7° | 109.9° |
| CAG | CAE | HAE | 106.6° | 109.6° |
| CAG | CAE | HAEA | 106.7° | 109.6° |
| CAE | CAG | HAG | 109.4° | 109.4° |
| CAE | CAG | HAGA | 109.4° | 109.4° |
| SAK | CAE | HAE | 106.7° | 109.7° |
| SAK | CAE | HAEA | 106.6° | 109.7° |
| CAF | NAP | CAG | 114.8° | 112.6° |
| NAP | CAF | HAF | 110.5° | 109.4° |
| NAP | CAF | HAFA | 110.5° | 109.4° |
| NAP | CAG | HAG | 109.4° | 109.4° |
| NAP | CAG | HAGA | 109.4° | 109.4° |
| HNAA | NAA | HNAB | 109.4° | 120.1° |
| HAD | CAD | HADA | 109.5° | 109.8° |
| HAE | CAE | HAEA | 109.5° | 109.7° |
| HAF | CAF | HAFA | 109.4° | 109.3° |
| HAG | CAG | HAGA | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | N3 | NAA | 179.2° | 180.0° |
| N1 | C2 | N3 | C4 | 1.4° | 0.0° |
| C2 | N1 | C6 | C5 | 0.1° | 0.0° |
| C2 | N1 | C6 | NAP | 179.2° | 180.0° |
| N1 | C2 | NAA | HNAA | 0.0° | 0.0° |
| N1 | C2 | NAA | HNAB | 120.0° | 180.0° |
| C6 | N1 | C2 | N3 | 1.0° | 0.0° |
| C6 | N1 | C2 | NAA | 179.8° | 180.0° |
| N1 | C6 | C5 | C4 | 0.7° | 0.0° |
| N1 | C6 | C5 | NAP | 179.3° | 180.0° |
| N1 | C6 | C5 | CAC | 178.7° | 180.0° |
| N1 | C6 | NAP | CAF | 1.1° | 0.0° |
| N1 | C6 | NAP | CAG | 165.6° | 126.0° |
| C2 | N3 | C4 | C5 | 0.8° | 0.0° |
| C2 | N3 | C4 | NAJ | 179.9° | 180.0° |
| N3 | C2 | NAA | HNAA | 179.2° | 180.0° |
| N3 | C2 | NAA | HNAB | 60.8° | 0.0° |
| NAA | C2 | N3 | C4 | 179.4° | 180.0° |
| C2 | NAA | HNAA | HNAB | 120.0° | 180.0° |
| N3 | C4 | C5 | NAJ | 179.3° | 180.0° |
| N3 | C4 | C5 | C6 | 0.2° | 0.0° |
| N3 | C4 | C5 | CAC | 178.7° | 180.0° |
| N3 | C4 | NAJ | CAB | 178.7° | 180.0° |
| N3 | C4 | NAJ | HNAJ | 1.3° | 0.0° |
| C4 | C5 | C6 | CAC | 178.1° | 179.9° |
| C4 | C5 | C6 | NAP | 178.6° | 180.0° |
| C4 | C5 | CAC | CAB | 0.5° | 0.0° |
| C5 | C4 | NAJ | CAB | 0.4° | 0.0° |
| C4 | C5 | CAC | HAC | 179.5° | 179.9° |
| C5 | C4 | NAJ | HNAJ | 179.6° | 180.0° |
| NAJ | C4 | C5 | C6 | 179.0° | 180.0° |
| NAJ | C4 | C5 | CAC | 0.6° | 0.1° |
| C4 | NAJ | CAB | CAC | 0.1° | 0.0° |
| C4 | NAJ | CAB | HNAJ | 180.0° | 180.0° |
| C4 | NAJ | CAB | HAB | 179.9° | 180.0° |
| C6 | C5 | CAC | CAB | 178.7° | 180.0° |
| C5 | C6 | NAP | CAF | 178.1° | 180.0° |
| C5 | C6 | NAP | CAG | 13.6° | 54.0° |
| C6 | C5 | CAC | HAC | 1.3° | 0.0° |
| CAC | C5 | C6 | NAP | 0.6° | 0.0° |
| C5 | CAC | CAB | HAC | 180.0° | 180.0° |
| C5 | CAC | CAB | NAJ | 0.3° | 0.0° |
| C5 | CAC | CAB | HAB | 179.7° | 180.0° |
| C6 | NAP | CAF | CAD | 81.5° | 162.2° |
| C6 | NAP | CAG | CAE | 105.2° | 162.3° |
| C6 | NAP | CAF | CAG | 166.0° | 125.1° |
| C6 | NAP | CAF | HAF | 37.9° | 77.7° |
| C6 | NAP | CAF | HAFA | 159.2° | 42.1° |
| C6 | NAP | CAG | HAG | 134.7° | 42.1° |
| C6 | NAP | CAG | HAGA | 14.8° | 77.6° |
| CAC | CAB | NAJ | HAB | 180.0° | 180.0° |
| CAC | CAB | NAJ | HNAJ | 179.9° | 180.0° |
| NAJ | CAB | CAC | HAC | 179.7° | 180.0° |
| CAF | CAD | SAK | HAD | 120.0° | 119.7° |
| CAF | CAD | SAK | HADA | 120.0° | 119.7° |
| CAF | CAD | SAK | CAE | 44.9° | 51.3° |
| CAD | CAF | NAP | HAF | 119.3° | 120.1° |
| CAD | CAF | NAP | HAFA | 119.4° | 120.1° |
| CAD | CAF | NAP | CAG | 84.5° | 72.7° |
| CAF | CAD | HAD | HADA | 120.1° | 120.5° |
| CAD | CAF | HAF | HAFA | 121.9° | 119.8° |
| CAD | SAK | CAE | CAG | 27.0° | 51.3° |
| SAK | CAD | CAF | NAP | 73.3° | 62.0° |
| SAK | CAD | HAD | HADA | 120.1° | 120.4° |
| CAD | SAK | CAE | HAE | 94.5° | 171.0° |
| CAD | SAK | CAE | HAEA | 148.5° | 68.4° |
| SAK | CAD | CAF | HAF | 167.3° | 58.1° |
| SAK | CAD | CAF | HAFA | 46.1° | 177.8° |
| CAG | CAE | SAK | HAE | 121.5° | 119.7° |
| CAG | CAE | SAK | HAEA | 121.6° | 119.7° |
| CAE | CAG | NAP | CAF | 59.9° | 72.7° |
| CAE | CAG | NAP | HAG | 120.1° | 120.2° |
| CAE | CAG | NAP | HAGA | 120.0° | 120.1° |
| CAG | CAE | HAE | HAEA | 115.1° | 120.4° |
| CAE | CAG | HAG | HAGA | 119.9° | 119.8° |
| SAK | CAE | CAG | NAP | 32.9° | 62.0° |
| CAE | SAK | CAD | HAD | 164.9° | 68.4° |
| CAE | SAK | CAD | HADA | 75.0° | 171.0° |
| SAK | CAE | HAE | HAEA | 115.0° | 120.5° |
| SAK | CAE | CAG | HAG | 87.1° | 177.9° |
| SAK | CAE | CAG | HAGA | 153.0° | 58.1° |
| NAP | CAF | CAD | HAD | 166.7° | 57.7° |
| NAP | CAF | CAD | HADA | 46.7° | 178.3° |
| NAP | CAF | HAF | HAFA | 121.9° | 119.9° |
| CAF | NAP | CAG | HAG | 60.2° | 167.2° |
| CAF | NAP | CAG | HAGA | 179.9° | 47.4° |
| NAP | CAG | CAE | HAE | 88.6° | 178.3° |
| NAP | CAG | CAE | HAEA | 154.5° | 57.7° |
| CAG | NAP | CAF | HAF | 156.1° | 47.4° |
| CAG | NAP | CAF | HAFA | 34.9° | 167.2° |
| NAP | CAG | HAG | HAGA | 119.9° | 119.8° |
| HAB | CAB | CAC | HAC | 0.3° | 0.0° |
| HAB | CAB | NAJ | HNAJ | 0.1° | 0.0° |
| HAD | CAD | CAF | HAF | 47.3° | 177.8° |
| HAD | CAD | CAF | HAFA | 73.9° | 62.5° |
| HADA | CAD | CAF | HAF | 72.7° | 61.5° |
| HADA | CAD | CAF | HAFA | 166.0° | 58.2° |
| HAE | CAE | CAG | HAG | 151.4° | 58.1° |
| HAE | CAE | CAG | HAGA | 31.5° | 61.7° |
| HAEA | CAE | CAG | HAG | 34.4° | 62.4° |
| HAEA | CAE | CAG | HAGA | 85.5° | 177.8° |
