A1AQB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.51Å | 1.49Å | |
| C1 | N | doub | 1.28Å | 1.28Å | |
| N | N1 | sing | 1.39Å | 1.38Å | |
| N1 | C2 | sing | 1.35Å | 1.38Å | |
| C2 | O | doub | 1.21Å | 1.22Å | |
| C3 | C2 | sing | 1.52Å | 1.51Å | |
| C1 | C3 | sing | 1.51Å | 1.50Å | |
| C4 | N1 | sing | 1.40Å | 1.43Å | |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
| N2 | C8 | sing | 1.40Å | 1.37Å | |
| C8 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| N2 | H9 | 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) |
| C | C1 | N | 121.8° | 126.4° |
| C | C1 | C3 | 123.7° | 126.4° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | C | H | 109.5° | 109.5° |
| C1 | C | H1 | 109.5° | 109.5° |
| C1 | N | N1 | 107.7° | 113.1° |
| N | C1 | C3 | 114.5° | 107.2° |
| N | N1 | C2 | 111.8° | 111.1° |
| N | N1 | C4 | 119.1° | 124.4° |
| N1 | C2 | O | 125.6° | 127.5° |
| N1 | C2 | C3 | 106.8° | 105.0° |
| C2 | N1 | C4 | 129.1° | 124.4° |
| O | C2 | C3 | 127.6° | 127.5° |
| C2 | C3 | C1 | 99.1° | 103.5° |
| C2 | C3 | H3 | 112.0° | 110.6° |
| C2 | C3 | H4 | 112.0° | 110.6° |
| C1 | C3 | H3 | 112.0° | 110.6° |
| C1 | C3 | H4 | 112.0° | 110.6° |
| N1 | C4 | C5 | 120.2° | 120.1° |
| N1 | C4 | C9 | 119.4° | 120.0° |
| C4 | C5 | C6 | 119.5° | 120.1° |
| C5 | C4 | C9 | 120.4° | 119.9° |
| C4 | C5 | H5 | 120.2° | 119.9° |
| C5 | C6 | C7 | 120.4° | 120.1° |
| C6 | C5 | H5 | 120.2° | 120.0° |
| C5 | C6 | H6 | 119.8° | 120.0° |
| C6 | C7 | C8 | 120.6° | 120.1° |
| C7 | C6 | H6 | 119.8° | 119.9° |
| C6 | C7 | H7 | 119.7° | 120.0° |
| C7 | C8 | N2 | 120.6° | 120.0° |
| C7 | C8 | C9 | 119.1° | 119.9° |
| C8 | C7 | H7 | 119.7° | 120.0° |
| N2 | C8 | C9 | 120.3° | 120.0° |
| C8 | N2 | H9 | 109.5° | 120.0° |
| C8 | N2 | H8 | 109.5° | 120.0° |
| C8 | C9 | C4 | 120.1° | 119.8° |
| C8 | C9 | H10 | 119.9° | 120.0° |
| C4 | C9 | H10 | 120.0° | 120.1° |
| H2 | C | H | 109.5° | 109.4° |
| H2 | C | H1 | 109.5° | 109.5° |
| H | C | H1 | 109.5° | 109.4° |
| H3 | C3 | H4 | 109.5° | 110.7° |
| H9 | N2 | H8 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | N | C3 | 178.5° | 180.0° |
| C | C1 | N | N1 | 177.4° | 180.0° |
| C | C1 | C3 | C2 | 177.2° | 180.0° |
| C1 | C | H2 | H | 120.0° | 120.0° |
| C1 | C | H2 | H1 | 120.0° | 120.1° |
| C1 | C | H | H1 | 120.0° | 120.1° |
| C | C1 | C3 | H3 | 58.9° | 61.5° |
| C | C1 | C3 | H4 | 64.5° | 61.5° |
| C1 | N | N1 | C2 | 0.5° | 0.0° |
| N | C1 | C3 | C2 | 1.3° | 0.0° |
| C1 | N | N1 | C4 | 177.9° | 179.7° |
| N | C1 | C | H2 | 0.0° | 0.0° |
| N | C1 | C | H | 120.0° | 120.0° |
| N | C1 | C | H1 | 120.0° | 120.0° |
| N | C1 | C3 | H3 | 119.6° | 118.5° |
| N | C1 | C3 | H4 | 117.0° | 118.6° |
| N | N1 | C2 | C4 | 178.1° | 179.8° |
| N | N1 | C2 | O | 179.3° | 179.8° |
| N | N1 | C2 | C3 | 0.4° | 0.0° |
| N1 | N | C1 | C3 | 1.1° | 0.0° |
| N | N1 | C4 | C5 | 146.2° | 179.7° |
| N | N1 | C4 | C9 | 33.5° | 0.0° |
| N1 | C2 | O | C3 | 179.6° | 179.8° |
| N1 | C2 | C3 | C1 | 0.9° | 0.0° |
| C2 | N1 | C4 | C5 | 35.8° | 0.0° |
| C2 | N1 | C4 | C9 | 144.5° | 179.7° |
| N1 | C2 | C3 | H3 | 119.2° | 118.5° |
| N1 | C2 | C3 | H4 | 117.4° | 118.5° |
| O | C2 | C3 | C1 | 178.7° | 179.8° |
| O | C2 | N1 | C4 | 1.1° | 0.0° |
| O | C2 | C3 | H3 | 60.4° | 61.7° |
| O | C2 | C3 | H4 | 63.0° | 61.3° |
| C2 | C3 | C1 | H3 | 118.3° | 118.5° |
| C2 | C3 | C1 | H4 | 118.3° | 118.5° |
| C3 | C2 | N1 | C4 | 178.5° | 179.8° |
| C2 | C3 | H3 | H4 | 124.8° | 123.0° |
| C3 | C1 | C | H2 | 178.4° | 180.0° |
| C3 | C1 | C | H | 58.4° | 60.0° |
| C3 | C1 | C | H1 | 61.6° | 60.0° |
| C1 | C3 | H3 | H4 | 124.8° | 122.9° |
| N1 | C4 | C5 | C9 | 179.7° | 179.7° |
| N1 | C4 | C5 | C6 | 179.4° | 180.0° |
| N1 | C4 | C9 | C8 | 178.8° | 179.7° |
| N1 | C4 | C5 | H5 | 0.6° | 0.1° |
| N1 | C4 | C9 | H10 | 1.2° | 0.3° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.6° | 0.0° |
| C5 | C4 | C9 | C8 | 0.9° | 0.6° |
| C4 | C5 | C6 | H6 | 179.4° | 179.9° |
| C5 | C4 | C9 | H10 | 179.1° | 180.0° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.8° | 0.0° |
| C6 | C5 | C4 | C9 | 0.3° | 0.3° |
| C5 | C6 | C7 | H7 | 179.2° | 180.0° |
| C6 | C7 | C8 | H7 | 180.0° | 179.9° |
| C6 | C7 | C8 | N2 | 179.3° | 180.0° |
| C6 | C7 | C8 | C9 | 0.2° | 0.3° |
| C7 | C6 | C5 | H5 | 179.4° | 180.0° |
| C7 | C8 | N2 | C9 | 179.1° | 179.7° |
| C7 | C8 | C9 | C4 | 0.7° | 0.6° |
| C8 | C7 | C6 | H6 | 179.2° | 179.9° |
| C7 | C8 | C9 | H10 | 179.3° | 180.0° |
| C7 | C8 | N2 | H9 | 180.0° | 0.0° |
| C7 | C8 | N2 | H8 | 60.0° | 180.0° |
| N2 | C8 | C9 | C4 | 178.4° | 179.7° |
| N2 | C8 | C7 | H7 | 0.7° | 0.0° |
| N2 | C8 | C9 | H10 | 1.6° | 0.3° |
| C8 | N2 | H9 | H8 | 120.0° | 180.0° |
| C8 | C9 | C4 | H10 | 180.0° | 179.4° |
| C9 | C8 | C7 | H7 | 179.8° | 179.7° |
| C9 | C8 | N2 | H9 | 0.9° | 179.7° |
| C9 | C8 | N2 | H8 | 119.1° | 0.3° |
| C9 | C4 | C5 | H5 | 179.7° | 179.8° |
| H5 | C5 | C6 | H6 | 0.6° | 0.0° |
| H6 | C6 | C7 | H7 | 0.9° | 0.0° |
| H2 | C | H | H1 | 120.0° | 119.9° |
