A1AQI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.53Å | 1.52Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C1 | N | sing | 1.47Å | 1.48Å | |
| N | C3 | sing | 1.37Å | 1.38Å | Aromatic |
| C3 | N1 | sing | 1.38Å | 1.34Å | |
| N2 | C3 | doub | 1.31Å | 1.31Å | Aromatic |
| C4 | N2 | sing | 1.36Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| N | C9 | sing | 1.38Å | 1.41Å | Aromatic |
| C9 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| N1 | H7 | sing | 0.97Å | 1.00Å | |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| C5 | H9 | sing | 1.08Å | 1.08Å | |
| C6 | H10 | sing | 1.08Å | 1.08Å | |
| C7 | H11 | sing | 1.08Å | 1.08Å | |
| C8 | H12 | sing | 1.08Å | 1.08Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 112.2° | 109.5° |
| C | C1 | N | 111.3° | 109.5° |
| C1 | C | H1 | 109.5° | 109.4° |
| C1 | C | H2 | 109.5° | 109.4° |
| C1 | C | H | 109.4° | 109.5° |
| C | C1 | H3 | 107.0° | 109.5° |
| C2 | C1 | N | 111.4° | 109.5° |
| C2 | C1 | H3 | 107.1° | 109.4° |
| C1 | C2 | H4 | 109.5° | 109.4° |
| C1 | C2 | H5 | 109.5° | 109.5° |
| C1 | C2 | H6 | 109.5° | 109.5° |
| C1 | N | C3 | 126.8° | 126.3° |
| C1 | N | C9 | 127.1° | 126.4° |
| N | C1 | H3 | 107.5° | 109.5° |
| N | C3 | N1 | 122.9° | 125.1° |
| N | C3 | N2 | 113.0° | 109.8° |
| C3 | N | C9 | 106.1° | 107.3° |
| N1 | C3 | N2 | 124.1° | 125.1° |
| C3 | N1 | H7 | 109.5° | 120.0° |
| C3 | N1 | H8 | 109.5° | 120.0° |
| C3 | N2 | C4 | 105.6° | 109.7° |
| N2 | C4 | C5 | 129.9° | 133.4° |
| N2 | C4 | C9 | 110.4° | 107.1° |
| C4 | C5 | C6 | 118.8° | 119.8° |
| C5 | C4 | C9 | 119.7° | 119.6° |
| C4 | C5 | H9 | 120.6° | 120.2° |
| C5 | C6 | C7 | 120.9° | 120.5° |
| C6 | C5 | H9 | 120.6° | 120.1° |
| C5 | C6 | H10 | 119.6° | 119.8° |
| C6 | C7 | C8 | 120.9° | 120.4° |
| C7 | C6 | H10 | 119.5° | 119.7° |
| C6 | C7 | H11 | 119.5° | 119.8° |
| C7 | C8 | C9 | 117.8° | 119.8° |
| C8 | C7 | H11 | 119.6° | 119.8° |
| C7 | C8 | H12 | 121.1° | 120.1° |
| C8 | C9 | N | 133.1° | 133.9° |
| C8 | C9 | C4 | 122.0° | 119.9° |
| C9 | C8 | H12 | 121.1° | 120.1° |
| N | C9 | C4 | 104.9° | 106.2° |
| H7 | N1 | H8 | 109.4° | 120.0° |
| H1 | C | H2 | 109.5° | 109.5° |
| H1 | C | H | 109.4° | 109.5° |
| H2 | C | H | 109.5° | 109.4° |
| H4 | C2 | H5 | 109.5° | 109.5° |
| H4 | C2 | H6 | 109.5° | 109.5° |
| H5 | C2 | H6 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | N | 125.6° | 120.0° |
| C | C1 | C2 | H3 | 117.2° | 119.9° |
| C | C1 | N | H3 | 116.9° | 120.0° |
| C | C1 | N | C3 | 118.8° | 60.0° |
| C | C1 | N | C9 | 61.6° | 120.5° |
| C1 | C | H1 | H2 | 120.0° | 120.0° |
| C1 | C | H1 | H | 120.0° | 120.0° |
| C1 | C | H2 | H | 120.0° | 120.0° |
| C | C1 | C2 | H4 | 180.0° | 60.0° |
| C | C1 | C2 | H5 | 60.0° | 180.0° |
| C | C1 | C2 | H6 | 60.0° | 59.9° |
| C2 | C1 | N | H3 | 117.0° | 120.0° |
| C2 | C1 | N | C3 | 115.1° | 60.0° |
| C2 | C1 | N | C9 | 64.5° | 119.5° |
| C2 | C1 | C | H1 | 180.0° | 60.0° |
| C2 | C1 | C | H2 | 60.0° | 60.0° |
| C2 | C1 | C | H | 60.0° | 179.9° |
| C1 | C2 | H4 | H5 | 120.0° | 120.0° |
| C1 | C2 | H4 | H6 | 120.0° | 120.0° |
| C1 | C2 | H5 | H6 | 120.0° | 120.0° |
| C1 | N | C3 | C9 | 179.7° | 179.6° |
| C1 | N | C3 | N1 | 3.3° | 0.4° |
| C1 | N | C3 | N2 | 179.3° | 180.0° |
| C1 | N | C9 | C8 | 1.4° | 0.3° |
| C1 | N | C9 | C4 | 179.9° | 179.8° |
| N | C1 | C | H1 | 54.4° | 60.0° |
| N | C1 | C | H2 | 174.4° | 179.9° |
| N | C1 | C | H | 65.6° | 60.0° |
| N | C1 | C2 | H4 | 54.4° | 60.0° |
| N | C1 | C2 | H5 | 65.6° | 60.0° |
| N | C1 | C2 | H6 | 174.4° | 180.0° |
| N | C3 | N1 | N2 | 177.1° | 179.6° |
| N | C3 | N2 | C4 | 1.2° | 0.5° |
| C3 | N | C9 | C8 | 178.3° | 179.2° |
| C3 | N | C9 | C4 | 0.2° | 0.2° |
| N | C3 | N1 | H7 | 177.1° | 0.0° |
| N | C3 | N1 | H8 | 57.1° | 179.7° |
| C3 | N | C1 | H3 | 1.8° | 180.0° |
| N1 | C3 | N2 | C4 | 176.1° | 179.9° |
| N1 | C3 | N | C9 | 176.5° | 180.0° |
| C3 | N1 | H7 | H8 | 120.0° | 179.7° |
| C3 | N2 | C4 | C5 | 177.4° | 180.0° |
| N2 | C3 | N | C9 | 1.0° | 0.4° |
| C3 | N2 | C4 | C9 | 1.1° | 0.4° |
| N2 | C3 | N1 | H7 | 0.0° | 179.6° |
| N2 | C3 | N1 | H8 | 120.0° | 0.1° |
| N2 | C4 | C5 | C9 | 178.4° | 179.6° |
| N2 | C4 | C5 | C6 | 178.8° | 180.0° |
| N2 | C4 | C9 | C8 | 179.2° | 179.6° |
| N2 | C4 | C9 | N | 0.5° | 0.1° |
| N2 | C4 | C5 | H9 | 1.2° | 0.1° |
| C4 | C5 | C6 | H9 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.0° | 0.0° |
| C5 | C4 | C9 | C8 | 0.5° | 0.7° |
| C5 | C4 | C9 | N | 178.2° | 179.8° |
| C4 | C5 | C6 | H10 | 180.0° | 180.0° |
| C5 | C6 | C7 | H10 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.3° | 0.0° |
| C6 | C5 | C4 | C9 | 0.4° | 0.4° |
| C5 | C6 | C7 | H11 | 179.7° | 180.0° |
| C6 | C7 | C8 | H11 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.2° | 0.3° |
| C7 | C6 | C5 | H9 | 180.0° | 179.9° |
| C6 | C7 | C8 | H12 | 179.8° | 180.0° |
| C7 | C8 | C9 | H12 | 180.0° | 179.7° |
| C7 | C8 | C9 | N | 178.1° | 180.0° |
| C7 | C8 | C9 | C4 | 0.2° | 0.7° |
| C8 | C7 | C6 | H10 | 179.7° | 180.0° |
| C8 | C9 | N | C4 | 178.5° | 179.4° |
| C9 | C8 | C7 | H11 | 179.8° | 179.7° |
| N | C9 | C8 | H12 | 1.9° | 0.3° |
| C9 | N | C1 | H3 | 178.5° | 0.5° |
| C9 | C4 | C5 | H9 | 179.6° | 179.7° |
| C4 | C9 | C8 | H12 | 179.8° | 179.6° |
| H9 | C5 | C6 | H10 | 0.0° | 0.1° |
| H10 | C6 | C7 | H11 | 0.3° | 0.0° |
| H11 | C7 | C8 | H12 | 0.2° | 0.0° |
| H1 | C | H2 | H | 120.0° | 120.1° |
| H1 | C | C1 | H3 | 62.8° | 180.0° |
| H2 | C | C1 | H3 | 57.2° | 59.9° |
| H | C | C1 | H3 | 177.2° | 60.0° |
| H3 | C1 | C2 | H4 | 62.8° | 180.0° |
| H3 | C1 | C2 | H5 | 177.2° | 60.0° |
| H3 | C1 | C2 | H6 | 57.2° | 60.0° |
| H4 | C2 | H5 | H6 | 120.0° | 120.0° |
