A1I8G
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | N3 | sing | 1.35Å | 1.34Å | Aromatic |
| C6 | C7 | doub | 1.35Å | 1.37Å | Aromatic |
| N3 | N2 | sing | 1.40Å | 1.36Å | Aromatic |
| C7 | C5 | sing | 1.41Å | 1.41Å | Aromatic |
| N2 | C5 | doub | 1.32Å | 1.34Å | Aromatic |
| C5 | C2 | sing | 1.48Å | 1.48Å | |
| C2 | C1 | sing | 1.40Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.40Å | 1.39Å | Aromatic |
| C1 | C | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C | N | sing | 1.39Å | 1.34Å | |
| C | N1 | sing | 1.33Å | 1.35Å | Aromatic |
| C4 | N1 | doub | 1.32Å | 1.34Å | Aromatic |
| N | H1 | sing | 0.97Å | 1.00Å | |
| N | H2 | sing | 0.97Å | 1.00Å | |
| C1 | H3 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| N3 | H8 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N3 | C6 | C7 | 107.4° | 108.0° |
| C6 | N3 | N2 | 111.9° | 108.2° |
| N3 | C6 | H6 | 126.3° | 126.0° |
| C6 | N3 | H8 | 124.1° | 125.9° |
| C6 | C7 | C5 | 105.3° | 107.8° |
| C7 | C6 | H6 | 126.3° | 126.0° |
| C6 | C7 | H7 | 127.3° | 126.1° |
| N3 | N2 | C5 | 105.2° | 108.1° |
| N2 | N3 | H8 | 124.0° | 125.9° |
| C7 | C5 | N2 | 110.2° | 108.0° |
| C7 | C5 | C2 | 129.1° | 126.0° |
| C5 | C7 | H7 | 127.4° | 126.1° |
| N2 | C5 | C2 | 120.6° | 126.0° |
| C5 | C2 | C1 | 120.5° | 120.9° |
| C5 | C2 | C3 | 120.5° | 120.9° |
| C1 | C2 | C3 | 118.7° | 118.3° |
| C2 | C1 | C | 118.6° | 119.0° |
| C2 | C1 | H3 | 120.7° | 120.5° |
| C2 | C3 | C4 | 118.8° | 119.2° |
| C2 | C3 | H4 | 120.6° | 120.4° |
| C1 | C | N | 121.3° | 119.7° |
| C1 | C | N1 | 122.3° | 120.6° |
| C | C1 | H3 | 120.7° | 120.5° |
| C3 | C4 | N1 | 123.9° | 121.0° |
| C4 | C3 | H4 | 120.6° | 120.4° |
| C3 | C4 | H5 | 118.1° | 119.5° |
| N | C | N1 | 116.2° | 119.7° |
| C | N | H1 | 109.5° | 120.0° |
| C | N | H2 | 109.4° | 120.0° |
| C | N1 | C4 | 117.6° | 122.0° |
| N1 | C4 | H5 | 118.1° | 119.5° |
| H1 | N | H2 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | C6 | C7 | H6 | 180.0° | 180.0° |
| C6 | N3 | N2 | H8 | 180.0° | 180.0° |
| N3 | C6 | C7 | C5 | 0.2° | 0.2° |
| C6 | N3 | N2 | C5 | 0.7° | 0.1° |
| N3 | C6 | C7 | H7 | 179.9° | 179.9° |
| C7 | C6 | N3 | N2 | 0.3° | 0.0° |
| C6 | C7 | C5 | H7 | 180.0° | 179.9° |
| C6 | C7 | C5 | N2 | 0.6° | 0.3° |
| C6 | C7 | C5 | C2 | 175.6° | 179.9° |
| C7 | C6 | N3 | H8 | 179.7° | 180.0° |
| N3 | N2 | C5 | C7 | 0.7° | 0.3° |
| N3 | N2 | C5 | C2 | 175.8° | 179.9° |
| N2 | N3 | C6 | H6 | 179.7° | 180.0° |
| C7 | C5 | N2 | C2 | 176.5° | 179.6° |
| C7 | C5 | C2 | C1 | 18.6° | 180.0° |
| C7 | C5 | C2 | C3 | 167.0° | 0.1° |
| C5 | C7 | C6 | H6 | 179.8° | 179.8° |
| N2 | C5 | C2 | C1 | 157.2° | 0.4° |
| N2 | C5 | C2 | C3 | 17.2° | 179.6° |
| N2 | C5 | C7 | H7 | 179.4° | 179.8° |
| C5 | N2 | N3 | H8 | 179.4° | 179.8° |
| C5 | C2 | C1 | C3 | 174.5° | 180.0° |
| C5 | C2 | C1 | C | 172.0° | 180.0° |
| C5 | C2 | C3 | C4 | 173.3° | 180.0° |
| C5 | C2 | C1 | H3 | 8.0° | 0.1° |
| C5 | C2 | C3 | H4 | 6.7° | 0.0° |
| C2 | C5 | C7 | H7 | 4.4° | 0.2° |
| C2 | C1 | C | H3 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 1.2° | 0.0° |
| C2 | C1 | C | N | 173.8° | 180.0° |
| C2 | C1 | C | N1 | 2.3° | 0.3° |
| C1 | C2 | C3 | H4 | 178.8° | 179.9° |
| C3 | C2 | C1 | C | 2.5° | 0.0° |
| C2 | C3 | C4 | H4 | 180.0° | 180.0° |
| C2 | C3 | C4 | N1 | 0.5° | 0.3° |
| C3 | C2 | C1 | H3 | 177.5° | 180.0° |
| C2 | C3 | C4 | H5 | 179.5° | 180.0° |
| C1 | C | N | N1 | 176.3° | 179.7° |
| C1 | C | N1 | C4 | 0.7° | 0.6° |
| C1 | C | N | H1 | 176.3° | 179.7° |
| C1 | C | N | H2 | 56.4° | 0.1° |
| C3 | C4 | N1 | C | 0.7° | 0.6° |
| C3 | C4 | N1 | H5 | 180.0° | 179.7° |
| N | C | N1 | C4 | 175.6° | 179.7° |
| C | N | H1 | H2 | 120.0° | 179.8° |
| N | C | C1 | H3 | 6.2° | 0.1° |
| N1 | C | N | H1 | 0.0° | 0.0° |
| N1 | C | N | H2 | 120.0° | 179.7° |
| N1 | C | C1 | H3 | 177.7° | 179.7° |
| C | N1 | C4 | H5 | 179.3° | 179.7° |
| N1 | C4 | C3 | H4 | 179.6° | 179.7° |
| H4 | C3 | C4 | H5 | 0.5° | 0.0° |
| H6 | C6 | C7 | H7 | 0.2° | 0.1° |
| H6 | C6 | N3 | H8 | 0.2° | 0.1° |
