A1I8B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | C8 | doub | 1.31Å | 1.34Å | Aromatic |
| N3 | N2 | sing | 1.40Å | 1.35Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.37Å | Aromatic |
| N2 | C7 | sing | 1.36Å | 1.34Å | Aromatic |
| C9 | C7 | doub | 1.38Å | 1.41Å | Aromatic |
| C7 | C6 | sing | 1.48Å | 1.48Å | |
| C4 | C5 | sing | 1.46Å | 1.43Å | Aromatic |
| C4 | C3 | doub | 1.34Å | 1.36Å | Aromatic |
| C6 | C5 | sing | 1.41Å | 1.42Å | Aromatic |
| C6 | C | doub | 1.40Å | 1.40Å | Aromatic |
| CL | C | sing | 1.74Å | 1.74Å | |
| C5 | C2 | doub | 1.41Å | 1.40Å | Aromatic |
| C | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | N1 | sing | 1.37Å | 1.38Å | Aromatic |
| C2 | N1 | sing | 1.38Å | 1.37Å | Aromatic |
| C2 | N | sing | 1.33Å | 1.34Å | Aromatic |
| C1 | N | doub | 1.32Å | 1.34Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| N1 | H6 | sing | 0.97Å | 1.00Å | |
| N2 | H7 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | N3 | N2 | 111.8° | 108.7° |
| N3 | C8 | C9 | 107.4° | 108.7° |
| N3 | C8 | H4 | 126.3° | 125.6° |
| N3 | N2 | C7 | 105.6° | 107.8° |
| N3 | N2 | H7 | 127.2° | 126.1° |
| C8 | C9 | C7 | 105.3° | 107.7° |
| C9 | C8 | H4 | 126.3° | 125.7° |
| C8 | C9 | H5 | 127.4° | 126.2° |
| N2 | C7 | C9 | 109.9° | 107.1° |
| N2 | C7 | C6 | 120.8° | 126.5° |
| C7 | N2 | H7 | 127.2° | 126.0° |
| C9 | C7 | C6 | 129.2° | 126.4° |
| C7 | C9 | H5 | 127.4° | 126.2° |
| C7 | C6 | C5 | 119.8° | 121.1° |
| C7 | C6 | C | 122.9° | 121.2° |
| C5 | C4 | C3 | 106.4° | 106.9° |
| C4 | C5 | C6 | 136.5° | 134.3° |
| C4 | C5 | C2 | 106.6° | 106.3° |
| C5 | C4 | H3 | 126.8° | 126.5° |
| C4 | C3 | N1 | 110.4° | 109.8° |
| C4 | C3 | H2 | 124.8° | 125.0° |
| C3 | C4 | H3 | 126.8° | 126.6° |
| C5 | C6 | C | 117.2° | 117.7° |
| C6 | C5 | C2 | 116.9° | 119.4° |
| C6 | C | CL | 121.7° | 120.4° |
| C6 | C | C1 | 120.6° | 119.2° |
| CL | C | C1 | 117.7° | 120.4° |
| C5 | C2 | N1 | 108.4° | 107.0° |
| C5 | C2 | N | 125.9° | 119.9° |
| C | C1 | N | 123.3° | 121.8° |
| C | C1 | H1 | 118.4° | 119.1° |
| C3 | N1 | C2 | 108.1° | 110.0° |
| N1 | C3 | H2 | 124.8° | 125.1° |
| C3 | N1 | H6 | 125.9° | 125.0° |
| N1 | C2 | N | 125.8° | 133.1° |
| C2 | N1 | H6 | 125.9° | 125.0° |
| C2 | N | C1 | 116.2° | 122.0° |
| N | C1 | H1 | 118.4° | 119.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | C8 | C9 | H4 | 180.0° | 179.9° |
| C8 | N3 | N2 | C7 | 0.1° | 0.1° |
| N3 | C8 | C9 | C7 | 0.2° | 0.1° |
| N3 | C8 | C9 | H5 | 179.8° | 179.8° |
| C8 | N3 | N2 | H7 | 179.9° | 179.8° |
| N2 | N3 | C8 | C9 | 0.2° | 0.0° |
| N3 | N2 | C7 | H7 | 180.0° | 179.9° |
| N3 | N2 | C7 | C9 | 0.0° | 0.2° |
| N3 | N2 | C7 | C6 | 175.7° | 179.9° |
| N2 | N3 | C8 | H4 | 179.8° | 179.9° |
| C8 | C9 | C7 | N2 | 0.1° | 0.2° |
| C8 | C9 | C7 | H5 | 180.0° | 180.0° |
| C8 | C9 | C7 | C6 | 175.2° | 179.9° |
| N2 | C7 | C9 | C6 | 175.3° | 179.7° |
| N2 | C7 | C6 | C5 | 129.2° | 45.4° |
| N2 | C7 | C6 | C | 53.2° | 134.6° |
| N2 | C7 | C9 | H5 | 179.9° | 179.7° |
| C9 | C7 | C6 | C5 | 45.7° | 135.0° |
| C9 | C7 | C6 | C | 131.9° | 45.1° |
| C7 | C9 | C8 | H4 | 179.8° | 179.9° |
| C9 | C7 | N2 | H7 | 180.0° | 179.7° |
| C7 | C6 | C5 | C4 | 3.9° | 0.0° |
| C7 | C6 | C5 | C | 177.8° | 179.9° |
| C7 | C6 | C | CL | 3.2° | 0.4° |
| C7 | C6 | C5 | C2 | 176.4° | 179.3° |
| C7 | C6 | C | C1 | 176.6° | 179.5° |
| C6 | C7 | C9 | H5 | 4.8° | 0.0° |
| C6 | C7 | N2 | H7 | 4.2° | 0.0° |
| C5 | C4 | C3 | H3 | 180.0° | 179.9° |
| C4 | C5 | C6 | C2 | 179.8° | 179.4° |
| C4 | C5 | C6 | C | 178.4° | 179.9° |
| C5 | C4 | C3 | N1 | 0.1° | 0.0° |
| C4 | C5 | C2 | N1 | 0.3° | 0.0° |
| C4 | C5 | C2 | N | 179.2° | 180.0° |
| C5 | C4 | C3 | H2 | 179.9° | 179.9° |
| C3 | C4 | C5 | C6 | 180.0° | 179.4° |
| C3 | C4 | C5 | C2 | 0.2° | 0.0° |
| C4 | C3 | N1 | H2 | 180.0° | 180.0° |
| C4 | C3 | N1 | C2 | 0.1° | 0.0° |
| C4 | C3 | N1 | H6 | 179.9° | 179.9° |
| C5 | C6 | C | CL | 179.0° | 179.5° |
| C5 | C6 | C | C1 | 1.2° | 0.5° |
| C6 | C5 | C2 | N1 | 179.9° | 179.5° |
| C6 | C5 | C2 | N | 0.6° | 0.5° |
| C6 | C5 | C4 | H3 | 0.0° | 0.5° |
| C6 | C | CL | C1 | 179.8° | 179.9° |
| C | C6 | C5 | C2 | 1.4° | 0.8° |
| C6 | C | C1 | N | 0.1° | 0.0° |
| C6 | C | C1 | H1 | 179.9° | 179.7° |
| CL | C | C1 | N | 179.7° | 180.0° |
| CL | C | C1 | H1 | 0.3° | 0.2° |
| C5 | C2 | N1 | C3 | 0.2° | 0.0° |
| C5 | C2 | N1 | N | 179.5° | 180.0° |
| C5 | C2 | N | C1 | 0.6° | 0.1° |
| C2 | C5 | C4 | H3 | 179.8° | 180.0° |
| C5 | C2 | N1 | H6 | 179.8° | 180.0° |
| C | C1 | N | C2 | 0.9° | 0.3° |
| C | C1 | N | H1 | 180.0° | 179.7° |
| C3 | N1 | C2 | H6 | 180.0° | 179.9° |
| C3 | N1 | C2 | N | 179.3° | 180.0° |
| N1 | C3 | C4 | H3 | 179.9° | 179.9° |
| N1 | C2 | N | C1 | 178.8° | 180.0° |
| C2 | N1 | C3 | H2 | 180.0° | 180.0° |
| C2 | N | C1 | H1 | 179.1° | 180.0° |
| N | C2 | N1 | H6 | 0.7° | 0.1° |
| H2 | C3 | C4 | H3 | 0.1° | 0.0° |
| H2 | C3 | N1 | H6 | 0.0° | 0.1° |
| H4 | C8 | C9 | H5 | 0.2° | 0.1° |
