A1I74
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C | sing | 1.39Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| CL | C | sing | 1.74Å | 1.74Å | |
| C | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | N1 | sing | 1.47Å | 1.47Å | |
| C4 | N | sing | 1.46Å | 1.42Å | |
| C5 | N1 | sing | 1.34Å | 1.33Å | Aromatic |
| C5 | N2 | doub | 1.31Å | 1.32Å | Aromatic |
| C3 | N | sing | 1.39Å | 1.35Å | |
| C3 | N4 | doub | 1.32Å | 1.34Å | Aromatic |
| N1 | N3 | sing | 1.40Å | 1.36Å | Aromatic |
| C7 | N4 | sing | 1.32Å | 1.34Å | Aromatic |
| N2 | C6 | sing | 1.33Å | 1.35Å | Aromatic |
| N3 | C6 | doub | 1.31Å | 1.32Å | Aromatic |
| C1 | H | sing | 1.08Å | 1.08Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| N | H2 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C | 118.8° | 118.5° |
| C1 | C2 | C3 | 118.3° | 119.1° |
| C2 | C1 | H | 120.6° | 120.7° |
| C1 | C2 | H1 | 120.8° | 120.5° |
| C1 | C | CL | 119.6° | 120.4° |
| C1 | C | C7 | 119.7° | 119.3° |
| C | C1 | H | 120.6° | 120.8° |
| C2 | C3 | N | 121.3° | 119.7° |
| C2 | C3 | N4 | 122.7° | 120.6° |
| C3 | C2 | H1 | 120.9° | 120.4° |
| CL | C | C7 | 120.5° | 120.4° |
| C | C7 | N4 | 122.6° | 120.9° |
| C | C7 | H7 | 118.7° | 119.6° |
| N1 | C4 | N | 113.5° | 109.5° |
| C4 | N1 | C5 | 129.5° | 126.8° |
| C4 | N1 | N3 | 120.9° | 126.8° |
| N1 | C4 | H3 | 108.5° | 109.4° |
| N1 | C4 | H4 | 108.5° | 109.5° |
| C4 | N | C3 | 123.5° | 120.0° |
| N | C4 | H3 | 108.4° | 109.5° |
| N | C4 | H4 | 108.5° | 109.5° |
| C4 | N | H2 | 105.9° | 120.0° |
| N1 | C5 | N2 | 110.9° | 108.1° |
| C5 | N1 | N3 | 109.5° | 106.4° |
| N1 | C5 | H5 | 124.6° | 126.0° |
| C5 | N2 | C6 | 102.2° | 109.8° |
| N2 | C5 | H5 | 124.5° | 126.0° |
| N | C3 | N4 | 116.0° | 119.7° |
| C3 | N | H2 | 105.8° | 120.0° |
| C3 | N4 | C7 | 118.0° | 121.6° |
| N1 | N3 | C6 | 102.0° | 106.8° |
| N4 | C7 | H7 | 118.7° | 119.6° |
| N2 | C6 | N3 | 115.3° | 108.9° |
| N2 | C6 | H6 | 122.4° | 125.5° |
| N3 | C6 | H6 | 122.3° | 125.6° |
| H3 | C4 | H4 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C | H | 180.0° | 179.7° |
| C1 | C2 | C3 | H1 | 180.0° | 180.0° |
| C2 | C1 | C | CL | 172.6° | 180.0° |
| C2 | C1 | C | C7 | 2.0° | 0.0° |
| C1 | C2 | C3 | N | 178.3° | 180.0° |
| C1 | C2 | C3 | N4 | 0.5° | 0.0° |
| C | C1 | C2 | C3 | 0.6° | 0.0° |
| C1 | C | CL | C7 | 174.5° | 180.0° |
| C1 | C | C7 | N4 | 2.4° | 0.0° |
| C | C1 | C2 | H1 | 179.4° | 180.0° |
| C1 | C | C7 | H7 | 177.6° | 180.0° |
| C2 | C3 | N | C4 | 11.4° | 0.0° |
| C2 | C3 | N | N4 | 177.9° | 180.0° |
| C2 | C3 | N4 | C7 | 0.1° | 0.0° |
| C3 | C2 | C1 | H | 179.4° | 179.7° |
| C2 | C3 | N | H2 | 110.5° | 180.0° |
| CL | C | C7 | N4 | 172.1° | 180.0° |
| CL | C | C1 | H | 7.4° | 0.3° |
| CL | C | C7 | H7 | 7.9° | 0.0° |
| C | C7 | N4 | C3 | 1.3° | 0.1° |
| C | C7 | N4 | H7 | 180.0° | 180.0° |
| C7 | C | C1 | H | 178.0° | 179.7° |
| N1 | C4 | N | H3 | 120.6° | 120.0° |
| N1 | C4 | N | H4 | 120.6° | 120.0° |
| C4 | N1 | C5 | N3 | 179.2° | 179.9° |
| C4 | N1 | C5 | N2 | 178.9° | 179.9° |
| N1 | C4 | N | C3 | 86.2° | 180.0° |
| C4 | N1 | N3 | C6 | 179.2° | 179.9° |
| C4 | N1 | C5 | H5 | 1.1° | 0.0° |
| N1 | C4 | H3 | H4 | 118.2° | 120.0° |
| N1 | C4 | N | H2 | 151.9° | 0.0° |
| N | C4 | N1 | C5 | 97.2° | 95.0° |
| C4 | N | C3 | H2 | 121.9° | 180.0° |
| C4 | N | C3 | N4 | 170.7° | 180.0° |
| N | C4 | N1 | N3 | 83.7° | 84.9° |
| N | C4 | H3 | H4 | 118.2° | 120.1° |
| N1 | C5 | N2 | H5 | 180.0° | 179.9° |
| N1 | C5 | N2 | C6 | 0.3° | 0.2° |
| C5 | N1 | N3 | C6 | 0.1° | 0.1° |
| C5 | N1 | C4 | H3 | 23.4° | 25.0° |
| C5 | N1 | C4 | H4 | 142.2° | 144.9° |
| N2 | C5 | N1 | N3 | 0.3° | 0.0° |
| C5 | N2 | C6 | N3 | 0.3° | 0.3° |
| C5 | N2 | C6 | H6 | 179.7° | 180.0° |
| N | C3 | N4 | C7 | 178.0° | 180.0° |
| N | C3 | C2 | H1 | 1.7° | 0.0° |
| C3 | N | C4 | H3 | 34.4° | 60.0° |
| C3 | N | C4 | H4 | 153.2° | 60.0° |
| N4 | C3 | C2 | H1 | 179.5° | 180.0° |
| C3 | N4 | C7 | H7 | 178.7° | 180.0° |
| N4 | C3 | N | H2 | 67.4° | 0.1° |
| N1 | N3 | C6 | N2 | 0.1° | 0.3° |
| N1 | N3 | C6 | H6 | 179.9° | 180.0° |
| N3 | N1 | C5 | H5 | 179.7° | 180.0° |
| N3 | N1 | C4 | H3 | 155.8° | 155.1° |
| N3 | N1 | C4 | H4 | 36.9° | 35.1° |
| N2 | C6 | N3 | H6 | 180.0° | 179.7° |
| C6 | N2 | C5 | H5 | 179.6° | 179.9° |
| H | C1 | C2 | H1 | 0.6° | 0.3° |
| H3 | C4 | N | H2 | 87.5° | 120.0° |
| H4 | C4 | N | H2 | 31.3° | 120.0° |
