A1AQH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.51Å | 1.50Å | |
| C1 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.51Å | 1.51Å | |
| C3 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.47Å | 1.47Å | |
| C6 | O | doub | 1.22Å | 1.23Å | |
| N | C6 | sing | 1.35Å | 1.36Å | |
| N1 | N | sing | 1.40Å | 1.42Å | |
| C7 | N1 | sing | 1.46Å | 1.46Å | |
| C8 | N1 | sing | 1.38Å | 1.36Å | |
| C5 | C8 | doub | 1.41Å | 1.40Å | Aromatic |
| N2 | C8 | sing | 1.32Å | 1.34Å | Aromatic |
| C1 | N2 | doub | 1.32Å | 1.35Å | Aromatic |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| N | H7 | sing | 0.97Å | 1.00Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 121.6° | 119.2° |
| C | C1 | N2 | 116.5° | 119.3° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | C | H1 | 109.5° | 109.4° |
| C1 | C | H | 109.5° | 109.5° |
| C1 | C2 | C3 | 121.3° | 119.3° |
| C2 | C1 | N2 | 121.8° | 121.5° |
| C1 | C2 | H3 | 119.4° | 120.3° |
| C2 | C3 | C4 | 119.9° | 120.9° |
| C2 | C3 | C5 | 117.8° | 118.1° |
| C3 | C2 | H3 | 119.3° | 120.4° |
| C4 | C3 | C5 | 122.3° | 120.9° |
| C3 | C4 | H5 | 109.5° | 109.5° |
| C3 | C4 | H4 | 109.5° | 109.4° |
| C3 | C4 | H6 | 109.5° | 109.5° |
| C3 | C5 | C6 | 136.4° | 133.9° |
| C3 | C5 | C8 | 116.4° | 119.4° |
| C5 | C6 | O | 129.1° | 126.5° |
| C5 | C6 | N | 106.9° | 107.0° |
| C6 | C5 | C8 | 107.3° | 106.7° |
| O | C6 | N | 124.0° | 126.5° |
| C6 | N | N1 | 107.9° | 109.4° |
| C6 | N | H7 | 126.1° | 125.3° |
| N | N1 | C7 | 122.8° | 125.2° |
| N | N1 | C8 | 110.6° | 109.6° |
| N1 | N | H7 | 126.1° | 125.3° |
| C7 | N1 | C8 | 124.6° | 125.2° |
| N1 | C7 | H9 | 109.5° | 109.4° |
| N1 | C7 | H8 | 109.4° | 109.5° |
| N1 | C7 | H10 | 109.5° | 109.5° |
| N1 | C8 | C5 | 107.4° | 107.3° |
| N1 | C8 | N2 | 125.9° | 132.8° |
| C5 | C8 | N2 | 126.7° | 119.9° |
| C8 | N2 | C1 | 116.0° | 121.7° |
| H5 | C4 | H4 | 109.4° | 109.5° |
| H5 | C4 | H6 | 109.5° | 109.5° |
| H4 | C4 | H6 | 109.5° | 109.5° |
| H9 | C7 | H8 | 109.5° | 109.4° |
| H9 | C7 | H10 | 109.5° | 109.5° |
| H8 | C7 | H10 | 109.5° | 109.5° |
| H2 | C | H1 | 109.4° | 109.5° |
| H2 | C | H | 109.5° | 109.5° |
| H1 | C | H | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | N2 | 177.4° | 179.9° |
| C | C1 | C2 | C3 | 176.7° | 179.9° |
| C | C1 | N2 | C8 | 176.8° | 180.0° |
| C1 | C | H2 | H1 | 120.0° | 119.9° |
| C1 | C | H2 | H | 120.0° | 120.1° |
| C1 | C | H1 | H | 120.0° | 120.0° |
| C | C1 | C2 | H3 | 3.3° | 0.1° |
| C1 | C2 | C3 | H3 | 180.0° | 179.8° |
| C1 | C2 | C3 | C4 | 176.7° | 180.0° |
| C1 | C2 | C3 | C5 | 0.9° | 0.3° |
| C2 | C1 | N2 | C8 | 0.7° | 0.0° |
| C2 | C1 | C | H2 | 177.5° | 90.1° |
| C2 | C1 | C | H1 | 57.5° | 150.0° |
| C2 | C1 | C | H | 62.5° | 30.0° |
| C2 | C3 | C4 | C5 | 177.5° | 179.7° |
| C2 | C3 | C5 | C6 | 179.2° | 179.9° |
| C2 | C3 | C5 | C8 | 1.1° | 0.2° |
| C3 | C2 | C1 | N2 | 0.7° | 0.2° |
| C2 | C3 | C4 | H5 | 88.8° | 90.0° |
| C2 | C3 | C4 | H4 | 151.2° | 150.0° |
| C2 | C3 | C4 | H6 | 31.2° | 30.0° |
| C4 | C3 | C5 | C6 | 3.2° | 0.4° |
| C4 | C3 | C5 | C8 | 176.5° | 180.0° |
| C3 | C4 | H5 | H4 | 120.0° | 120.0° |
| C3 | C4 | H5 | H6 | 120.0° | 120.0° |
| C3 | C4 | H4 | H6 | 120.0° | 120.0° |
| C4 | C3 | C2 | H3 | 3.2° | 0.2° |
| C3 | C5 | C6 | C8 | 179.8° | 179.7° |
| C3 | C5 | C6 | O | 2.9° | 0.3° |
| C3 | C5 | C6 | N | 178.9° | 180.0° |
| C3 | C5 | C8 | N1 | 178.6° | 179.9° |
| C3 | C5 | C8 | N2 | 1.2° | 0.1° |
| C5 | C3 | C4 | H5 | 88.7° | 89.7° |
| C5 | C3 | C4 | H4 | 31.3° | 30.3° |
| C5 | C3 | C4 | H6 | 151.3° | 150.2° |
| C5 | C3 | C2 | H3 | 179.1° | 180.0° |
| C5 | C6 | O | N | 178.0° | 179.6° |
| C5 | C6 | N | N1 | 0.3° | 0.4° |
| C6 | C5 | C8 | N1 | 1.2° | 0.2° |
| C6 | C5 | C8 | N2 | 179.0° | 179.8° |
| C5 | C6 | N | H7 | 179.7° | 179.6° |
| O | C6 | N | N1 | 178.1° | 180.0° |
| O | C6 | C5 | C8 | 177.4° | 180.0° |
| O | C6 | N | H7 | 1.9° | 0.0° |
| C6 | N | N1 | H7 | 180.0° | 180.0° |
| C6 | N | N1 | C7 | 164.9° | 180.0° |
| C6 | N | N1 | C8 | 0.5° | 0.2° |
| N | C6 | C5 | C8 | 0.9° | 0.4° |
| N | N1 | C7 | C8 | 162.2° | 179.7° |
| N | N1 | C8 | C5 | 1.0° | 0.0° |
| N | N1 | C8 | N2 | 179.1° | 180.0° |
| N | N1 | C7 | H9 | 180.0° | 0.0° |
| N | N1 | C7 | H8 | 60.0° | 119.9° |
| N | N1 | C7 | H10 | 60.0° | 120.0° |
| C7 | N1 | C8 | C5 | 165.1° | 179.7° |
| C7 | N1 | C8 | N2 | 15.0° | 0.3° |
| N1 | C7 | H9 | H8 | 120.0° | 120.0° |
| N1 | C7 | H9 | H10 | 120.0° | 120.0° |
| N1 | C7 | H8 | H10 | 120.0° | 120.0° |
| C7 | N1 | N | H7 | 15.1° | 0.0° |
| N1 | C8 | C5 | N2 | 179.9° | 180.0° |
| N1 | C8 | N2 | C1 | 178.8° | 180.0° |
| C8 | N1 | C7 | H9 | 17.8° | 179.7° |
| C8 | N1 | C7 | H8 | 102.2° | 59.8° |
| C8 | N1 | C7 | H10 | 137.8° | 60.3° |
| C8 | N1 | N | H7 | 179.5° | 179.7° |
| C5 | C8 | N2 | C1 | 1.0° | 0.0° |
| N2 | C1 | C | H2 | 0.0° | 90.0° |
| N2 | C1 | C | H1 | 120.0° | 30.0° |
| N2 | C1 | C | H | 120.0° | 150.0° |
| N2 | C1 | C2 | H3 | 179.3° | 180.0° |
| H5 | C4 | H4 | H6 | 120.0° | 120.0° |
| H9 | C7 | H8 | H10 | 120.0° | 120.0° |
| H2 | C | H1 | H | 120.0° | 120.0° |
