A1IS2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C2 | sing | 1.51Å | 1.51Å | |
| C7 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C7 | C8 | doub | 1.36Å | 1.38Å | Aromatic |
| C2 | N1 | sing | 1.35Å | 1.34Å | Aromatic |
| C2 | C | doub | 1.37Å | 1.51Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.30Å | Aromatic |
| N1 | N | sing | 1.40Å | 1.41Å | Aromatic |
| C5 | C | sing | 1.48Å | 1.48Å | |
| C5 | C10 | sing | 1.42Å | 1.44Å | Aromatic |
| C | C1 | sing | 1.41Å | 1.46Å | Aromatic |
| C9 | C10 | doub | 1.42Å | 1.51Å | Aromatic |
| C9 | C13 | sing | 1.41Å | 1.44Å | Aromatic |
| C10 | N2 | sing | 1.33Å | 1.34Å | Aromatic |
| C13 | C12 | doub | 1.37Å | 1.39Å | Aromatic |
| N | C1 | doub | 1.31Å | 1.33Å | Aromatic |
| N2 | C11 | doub | 1.31Å | 1.32Å | Aromatic |
| C1 | C4 | sing | 1.51Å | 1.50Å | |
| C12 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.08Å | 1.08Å | |
| C7 | H9 | sing | 1.08Å | 1.08Å | |
| C8 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C2 | N1 | 127.9° | 126.2° |
| C3 | C2 | C | 126.2° | 126.2° |
| C2 | C3 | H2 | 109.5° | 109.5° |
| C2 | C3 | H3 | 109.5° | 109.4° |
| C2 | C3 | H4 | 109.5° | 109.5° |
| C6 | C7 | C8 | 122.8° | 121.0° |
| C7 | C6 | C5 | 121.8° | 120.8° |
| C7 | C6 | H8 | 119.1° | 119.6° |
| C6 | C7 | H9 | 118.6° | 119.5° |
| C7 | C8 | C9 | 117.2° | 120.1° |
| C8 | C7 | H9 | 118.6° | 119.5° |
| C7 | C8 | H10 | 121.4° | 120.0° |
| N1 | C2 | C | 105.7° | 107.6° |
| C2 | N1 | N | 108.6° | 108.2° |
| C2 | N1 | H1 | 125.7° | 125.8° |
| C2 | C | C5 | 117.5° | 126.3° |
| C2 | C | C1 | 106.4° | 107.5° |
| C6 | C5 | C | 123.8° | 120.3° |
| C6 | C5 | C10 | 117.9° | 119.4° |
| C5 | C6 | H8 | 119.1° | 119.6° |
| C8 | C9 | C10 | 125.6° | 119.7° |
| C8 | C9 | C13 | 123.8° | 121.3° |
| C9 | C8 | H10 | 121.4° | 119.9° |
| N1 | N | C1 | 113.6° | 108.6° |
| N | N1 | H1 | 125.7° | 125.9° |
| C | C5 | C10 | 118.3° | 120.3° |
| C5 | C | C1 | 133.7° | 126.2° |
| C5 | C10 | C9 | 114.8° | 119.0° |
| C5 | C10 | N2 | 118.0° | 121.1° |
| C | C1 | N | 105.1° | 108.1° |
| C | C1 | C4 | 128.6° | 126.0° |
| C10 | C9 | C13 | 110.5° | 119.0° |
| C9 | C10 | N2 | 127.2° | 119.9° |
| C9 | C13 | C12 | 119.6° | 118.1° |
| C9 | C13 | H13 | 120.2° | 120.9° |
| C10 | N2 | C11 | 118.2° | 121.4° |
| C13 | C12 | C11 | 123.4° | 119.9° |
| C13 | C12 | H12 | 118.3° | 120.0° |
| C12 | C13 | H13 | 120.2° | 120.9° |
| N | C1 | C4 | 126.2° | 126.0° |
| N2 | C11 | C12 | 121.1° | 121.7° |
| N2 | C11 | H11 | 119.5° | 119.2° |
| C1 | C4 | H5 | 109.5° | 109.5° |
| C1 | C4 | H6 | 109.5° | 109.4° |
| C1 | C4 | H7 | 109.4° | 109.4° |
| C12 | C11 | H11 | 119.5° | 119.1° |
| C11 | C12 | H12 | 118.3° | 120.1° |
| H2 | C3 | H3 | 109.4° | 109.4° |
| H2 | C3 | H4 | 109.4° | 109.5° |
| H3 | C3 | H4 | 109.5° | 109.5° |
| H5 | C4 | H6 | 109.4° | 109.5° |
| H5 | C4 | H7 | 109.5° | 109.5° |
| H6 | C4 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C2 | N1 | C | 174.9° | 180.0° |
| C3 | C2 | N1 | N | 179.4° | 180.0° |
| C3 | C2 | C | C5 | 12.3° | 0.0° |
| C3 | C2 | C | C1 | 177.3° | 179.8° |
| C3 | C2 | N1 | H1 | 0.6° | 0.3° |
| C2 | C3 | H2 | H3 | 120.0° | 119.9° |
| C2 | C3 | H2 | H4 | 120.0° | 120.1° |
| C2 | C3 | H3 | H4 | 120.0° | 120.1° |
| C6 | C7 | C8 | H9 | 180.0° | 179.9° |
| C7 | C6 | C5 | H8 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 1.0° | 0.0° |
| C7 | C6 | C5 | C | 179.7° | 180.0° |
| C7 | C6 | C5 | C10 | 0.0° | 0.2° |
| C6 | C7 | C8 | H10 | 178.9° | 179.9° |
| C8 | C7 | C6 | C5 | 0.7° | 0.0° |
| C7 | C8 | C9 | H10 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 0.8° | 0.3° |
| C7 | C8 | C9 | C13 | 179.7° | 180.0° |
| C8 | C7 | C6 | H8 | 179.3° | 180.0° |
| C2 | N1 | N | H1 | 180.0° | 179.7° |
| N1 | C2 | C | C5 | 172.6° | 180.0° |
| N1 | C2 | C | C1 | 7.6° | 0.2° |
| C2 | N1 | N | C1 | 1.7° | 0.3° |
| N1 | C2 | C3 | H2 | 86.9° | 90.0° |
| N1 | C2 | C3 | H3 | 153.1° | 150.0° |
| N1 | C2 | C3 | H4 | 33.1° | 30.0° |
| C2 | C | C5 | C6 | 42.0° | 90.2° |
| C | C2 | N1 | N | 5.7° | 0.0° |
| C2 | C | C5 | C1 | 159.9° | 179.7° |
| C2 | C | C5 | C10 | 138.4° | 90.0° |
| C2 | C | C1 | N | 6.5° | 0.4° |
| C2 | C | C1 | C4 | 177.7° | 180.0° |
| C | C2 | N1 | H1 | 174.3° | 179.7° |
| C | C2 | C3 | H2 | 87.0° | 89.9° |
| C | C2 | C3 | H3 | 33.0° | 30.0° |
| C | C2 | C3 | H4 | 152.9° | 150.0° |
| C6 | C5 | C | C10 | 179.6° | 179.8° |
| C6 | C5 | C | C1 | 117.9° | 90.0° |
| C6 | C5 | C10 | C9 | 0.3° | 0.5° |
| C6 | C5 | C10 | N2 | 179.8° | 179.8° |
| C5 | C6 | C7 | H9 | 179.4° | 180.0° |
| C8 | C9 | C10 | C5 | 0.1° | 0.6° |
| C8 | C9 | C10 | C13 | 179.6° | 179.6° |
| C8 | C9 | C10 | N2 | 179.8° | 179.7° |
| C8 | C9 | C13 | C12 | 179.9° | 179.9° |
| C9 | C8 | C7 | H9 | 179.0° | 179.9° |
| C8 | C9 | C13 | H13 | 0.1° | 0.1° |
| N1 | N | C1 | C | 3.3° | 0.4° |
| N1 | N | C1 | C4 | 179.2° | 180.0° |
| C | C5 | C10 | C9 | 180.0° | 179.7° |
| C | C5 | C10 | N2 | 0.1° | 0.0° |
| C5 | C | C1 | N | 168.0° | 179.8° |
| C5 | C | C1 | C4 | 16.2° | 0.2° |
| C | C5 | C6 | H8 | 0.3° | 0.0° |
| C10 | C5 | C | C1 | 61.7° | 89.7° |
| C5 | C10 | C9 | N2 | 179.9° | 179.7° |
| C5 | C10 | C9 | C13 | 179.7° | 179.8° |
| C5 | C10 | N2 | C11 | 179.2° | 180.0° |
| C10 | C5 | C6 | H8 | 180.0° | 179.7° |
| C | C1 | N | C4 | 175.9° | 179.6° |
| C | C1 | C4 | H5 | 175.0° | 90.5° |
| C | C1 | C4 | H6 | 65.1° | 29.6° |
| C | C1 | C4 | H7 | 55.0° | 149.5° |
| C10 | C9 | C13 | C12 | 0.5° | 0.3° |
| C9 | C10 | N2 | C11 | 0.7° | 0.3° |
| C10 | C9 | C8 | H10 | 179.2° | 179.7° |
| C10 | C9 | C13 | H13 | 179.4° | 179.7° |
| C13 | C9 | C10 | N2 | 0.2° | 0.1° |
| C9 | C13 | C12 | H13 | 180.0° | 179.9° |
| C9 | C13 | C12 | C11 | 1.4° | 0.8° |
| C13 | C9 | C8 | H10 | 0.3° | 0.1° |
| C9 | C13 | C12 | H12 | 178.6° | 179.2° |
| C10 | N2 | C11 | C12 | 1.5° | 0.8° |
| C10 | N2 | C11 | H11 | 178.5° | 179.7° |
| C13 | C12 | C11 | N2 | 1.9° | 1.1° |
| C13 | C12 | C11 | H12 | 180.0° | 180.0° |
| C13 | C12 | C11 | H11 | 178.1° | 180.0° |
| C1 | N | N1 | H1 | 178.3° | 180.0° |
| N | C1 | C4 | H5 | 0.0° | 90.0° |
| N | C1 | C4 | H6 | 120.0° | 149.9° |
| N | C1 | C4 | H7 | 120.0° | 30.0° |
| N2 | C11 | C12 | H11 | 180.0° | 178.9° |
| N2 | C11 | C12 | H12 | 178.1° | 178.9° |
| C1 | C4 | H5 | H6 | 120.0° | 120.0° |
| C1 | C4 | H5 | H7 | 120.0° | 120.0° |
| C1 | C4 | H6 | H7 | 120.0° | 119.9° |
| C11 | C12 | C13 | H13 | 178.6° | 179.3° |
| H2 | C3 | H3 | H4 | 119.9° | 120.0° |
| H5 | C4 | H6 | H7 | 120.0° | 120.1° |
| H8 | C6 | C7 | H9 | 0.6° | 0.1° |
| H9 | C7 | C8 | H10 | 1.0° | 0.0° |
| H11 | C11 | C12 | H12 | 1.9° | 0.0° |
| H12 | C12 | C13 | H13 | 1.4° | 0.8° |
