A1I8A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C9 | doub | 1.35Å | 1.36Å | Aromatic |
| C10 | N2 | sing | 1.36Å | 1.36Å | Aromatic |
| C9 | C8 | sing | 1.40Å | 1.41Å | Aromatic |
| N2 | C7 | sing | 1.37Å | 1.38Å | Aromatic |
| C8 | C7 | doub | 1.36Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.47Å | 1.48Å | |
| C6 | C5 | sing | 1.41Å | 1.41Å | Aromatic |
| C6 | C | doub | 1.40Å | 1.40Å | Aromatic |
| CL | C | sing | 1.74Å | 1.74Å | |
| C4 | C5 | sing | 1.46Å | 1.43Å | Aromatic |
| C4 | C3 | doub | 1.34Å | 1.36Å | Aromatic |
| C5 | C2 | doub | 1.41Å | 1.40Å | Aromatic |
| C | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | N1 | sing | 1.37Å | 1.37Å | 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 | |
| C10 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| N1 | H7 | sing | 0.97Å | 1.00Å | |
| N2 | H8 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C10 | N2 | 108.4° | 108.6° |
| C10 | C9 | C8 | 107.4° | 107.7° |
| C9 | C10 | H2 | 125.8° | 125.7° |
| C10 | C9 | H6 | 126.3° | 126.1° |
| C10 | N2 | C7 | 109.6° | 108.6° |
| N2 | C10 | H2 | 125.8° | 125.7° |
| C10 | N2 | H8 | 125.2° | 125.8° |
| C9 | C8 | C7 | 107.8° | 107.3° |
| C9 | C8 | H5 | 126.1° | 126.4° |
| C8 | C9 | H6 | 126.3° | 126.1° |
| N2 | C7 | C8 | 106.8° | 107.8° |
| N2 | C7 | C6 | 122.5° | 126.0° |
| C7 | N2 | H8 | 125.2° | 125.7° |
| C8 | C7 | C6 | 130.5° | 126.1° |
| C7 | C8 | H5 | 126.1° | 126.3° |
| C7 | C6 | C5 | 119.5° | 121.2° |
| C7 | C6 | C | 124.2° | 121.1° |
| C5 | C6 | C | 116.3° | 117.7° |
| C6 | C5 | C4 | 135.4° | 134.3° |
| C6 | C5 | C2 | 117.7° | 119.4° |
| C6 | C | CL | 120.3° | 120.4° |
| C6 | C | C1 | 121.2° | 119.2° |
| CL | C | C1 | 118.5° | 120.4° |
| C5 | C4 | C3 | 106.5° | 106.9° |
| C4 | C5 | C2 | 106.8° | 106.3° |
| C5 | C4 | H4 | 126.7° | 126.6° |
| C4 | C3 | N1 | 110.4° | 109.8° |
| C4 | C3 | H3 | 124.8° | 125.2° |
| C3 | C4 | H4 | 126.7° | 126.5° |
| C5 | C2 | N1 | 108.2° | 107.0° |
| C5 | C2 | N | 125.7° | 119.9° |
| C | C1 | N | 123.2° | 121.7° |
| C | C1 | H1 | 118.4° | 119.2° |
| C3 | N1 | C2 | 108.0° | 109.9° |
| N1 | C3 | H3 | 124.8° | 125.0° |
| C3 | N1 | H7 | 126.0° | 125.0° |
| N1 | C2 | N | 126.1° | 133.1° |
| C2 | N1 | H7 | 126.0° | 125.0° |
| C2 | N | C1 | 115.9° | 122.0° |
| N | C1 | H1 | 118.4° | 119.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C10 | N2 | H2 | 180.0° | 179.7° |
| C10 | C9 | C8 | H6 | 180.0° | 180.0° |
| C9 | C10 | N2 | C7 | 0.7° | 0.0° |
| C10 | C9 | C8 | C7 | 0.5° | 0.0° |
| C10 | C9 | C8 | H5 | 179.6° | 180.0° |
| C9 | C10 | N2 | H8 | 179.3° | 179.9° |
| N2 | C10 | C9 | C8 | 0.1° | 0.0° |
| C10 | N2 | C7 | H8 | 180.0° | 179.9° |
| C10 | N2 | C7 | C8 | 1.0° | 0.0° |
| C10 | N2 | C7 | C6 | 174.7° | 180.0° |
| N2 | C10 | C9 | H6 | 179.8° | 180.0° |
| C9 | C8 | C7 | N2 | 0.9° | 0.0° |
| C9 | C8 | C7 | H5 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 174.3° | 180.0° |
| C8 | C9 | C10 | H2 | 179.9° | 179.7° |
| N2 | C7 | C8 | C6 | 175.2° | 180.0° |
| N2 | C7 | C6 | C5 | 133.7° | 45.1° |
| N2 | C7 | C6 | C | 47.2° | 135.0° |
| C7 | N2 | C10 | H2 | 179.3° | 179.7° |
| N2 | C7 | C8 | H5 | 179.1° | 180.0° |
| C8 | C7 | C6 | C5 | 40.8° | 135.0° |
| C8 | C7 | C6 | C | 138.3° | 44.9° |
| C7 | C8 | C9 | H6 | 179.6° | 180.0° |
| C8 | C7 | N2 | H8 | 179.0° | 179.9° |
| C7 | C6 | C5 | C | 179.1° | 179.9° |
| C7 | C6 | C | CL | 0.5° | 0.1° |
| C7 | C6 | C5 | C4 | 3.6° | 0.0° |
| C7 | C6 | C5 | C2 | 177.9° | 180.0° |
| C7 | C6 | C | C1 | 178.5° | 180.0° |
| C6 | C7 | C8 | H5 | 5.7° | 0.0° |
| C6 | C7 | N2 | H8 | 5.3° | 0.1° |
| C5 | C6 | C | CL | 178.6° | 180.0° |
| C6 | C5 | C4 | C2 | 178.6° | 180.0° |
| C6 | C5 | C4 | C3 | 179.0° | 180.0° |
| C5 | C6 | C | C1 | 0.6° | 0.1° |
| C6 | C5 | C2 | N1 | 179.4° | 180.0° |
| C6 | C5 | C2 | N | 1.0° | 0.0° |
| C6 | C5 | C4 | H4 | 1.1° | 0.0° |
| C6 | C | CL | C1 | 178.1° | 179.9° |
| C | C6 | C5 | C4 | 177.2° | 179.9° |
| C | C6 | C5 | C2 | 1.3° | 0.1° |
| C6 | C | C1 | N | 0.5° | 0.1° |
| C6 | C | C1 | H1 | 179.4° | 180.0° |
| CL | C | C1 | N | 177.5° | 180.0° |
| CL | C | C1 | H1 | 2.5° | 0.1° |
| C5 | C4 | C3 | H4 | 180.0° | 180.0° |
| C5 | C4 | C3 | N1 | 0.1° | 0.0° |
| C4 | C5 | C2 | N1 | 0.5° | 0.0° |
| C4 | C5 | C2 | N | 177.9° | 180.0° |
| C5 | C4 | C3 | H3 | 179.9° | 180.0° |
| C3 | C4 | C5 | C2 | 0.4° | 0.0° |
| C4 | C3 | N1 | H3 | 180.0° | 179.9° |
| C4 | C3 | N1 | C2 | 0.2° | 0.0° |
| C4 | C3 | N1 | H7 | 179.8° | 180.0° |
| C5 | C2 | N1 | C3 | 0.5° | 0.0° |
| C5 | C2 | N1 | N | 178.4° | 179.9° |
| C5 | C2 | N | C1 | 0.1° | 0.0° |
| C2 | C5 | C4 | H4 | 179.6° | 180.0° |
| C5 | C2 | N1 | H7 | 179.5° | 180.0° |
| C | C1 | N | C2 | 0.8° | 0.0° |
| C | C1 | N | H1 | 180.0° | 180.0° |
| C3 | N1 | C2 | H7 | 180.0° | 180.0° |
| C3 | N1 | C2 | N | 177.9° | 179.9° |
| N1 | C3 | C4 | H4 | 179.9° | 180.0° |
| N1 | C2 | N | C1 | 178.1° | 180.0° |
| C2 | N1 | C3 | H3 | 179.8° | 180.0° |
| C2 | N | C1 | H1 | 179.1° | 180.0° |
| N | C2 | N1 | H7 | 2.1° | 0.1° |
| H2 | C10 | C9 | H6 | 0.2° | 0.3° |
| H2 | C10 | N2 | H8 | 0.7° | 0.2° |
| H3 | C3 | C4 | H4 | 0.1° | 0.1° |
| H3 | C3 | N1 | H7 | 0.2° | 0.0° |
| H5 | C8 | C9 | H6 | 0.4° | 0.0° |
