A1AY2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | sing | 1.43Å | 1.44Å | |
| O1 | C2 | sing | 1.36Å | 1.35Å | |
| C2 | C3 | doub | 1.39Å | 1.42Å | Aromatic |
| C2 | N1 | sing | 1.33Å | 1.34Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.35Å | Aromatic |
| C5 | C10 | sing | 1.47Å | 1.48Å | |
| C6 | N1 | doub | 1.31Å | 1.34Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C7 | C8 | sing | 1.53Å | 1.54Å | |
| C7 | C9 | sing | 1.53Å | 1.53Å | |
| C7 | N2 | sing | 1.47Å | 1.46Å | |
| N2 | C10 | sing | 1.34Å | 1.37Å | |
| C10 | O2 | doub | 1.22Å | 1.23Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H82 | sing | 1.09Å | 1.10Å | |
| C8 | H83 | sing | 1.09Å | 1.10Å | |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H93 | sing | 1.09Å | 1.10Å | |
| N2 | H2 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O1 | C2 | 117.2° | 117.0° |
| O1 | C1 | H11 | 109.5° | 109.5° |
| O1 | C1 | H12 | 109.5° | 109.5° |
| O1 | C1 | H13 | 109.5° | 109.5° |
| O1 | C2 | C3 | 117.1° | 119.5° |
| O1 | C2 | N1 | 119.8° | 119.5° |
| C3 | C2 | N1 | 123.1° | 121.0° |
| C2 | C3 | C4 | 116.9° | 119.3° |
| C2 | C3 | H3 | 121.5° | 120.4° |
| C2 | N1 | C6 | 117.7° | 121.6° |
| C3 | C4 | C5 | 118.7° | 118.2° |
| C4 | C3 | H3 | 121.5° | 120.3° |
| C3 | C4 | H4 | 120.6° | 120.9° |
| C4 | C5 | C6 | 120.7° | 119.0° |
| C4 | C5 | C10 | 130.4° | 132.5° |
| C5 | C4 | H4 | 120.7° | 120.9° |
| C6 | C5 | C10 | 108.9° | 108.5° |
| C5 | C6 | N1 | 122.8° | 120.8° |
| C5 | C6 | C7 | 110.5° | 106.2° |
| C5 | C10 | N2 | 106.1° | 110.3° |
| C5 | C10 | O2 | 127.7° | 124.8° |
| N1 | C6 | C7 | 126.7° | 132.9° |
| C6 | C7 | C8 | 109.9° | 110.1° |
| C6 | C7 | C9 | 112.5° | 110.1° |
| C6 | C7 | N2 | 101.2° | 106.3° |
| C8 | C7 | C9 | 110.2° | 110.1° |
| C8 | C7 | N2 | 111.0° | 110.0° |
| C7 | C8 | H82 | 109.5° | 109.5° |
| C7 | C8 | H83 | 109.5° | 109.5° |
| C7 | C8 | H81 | 109.5° | 109.4° |
| C9 | C7 | N2 | 111.7° | 110.1° |
| C7 | C9 | H92 | 109.5° | 109.5° |
| C7 | C9 | H91 | 109.5° | 109.5° |
| C7 | C9 | H93 | 109.5° | 109.5° |
| C7 | N2 | C10 | 113.2° | 108.7° |
| C7 | N2 | H2 | 123.4° | 125.6° |
| N2 | C10 | O2 | 126.2° | 124.8° |
| C10 | N2 | H2 | 123.4° | 125.7° |
| H11 | C1 | H12 | 109.5° | 109.5° |
| H11 | C1 | H13 | 109.4° | 109.5° |
| H12 | C1 | H13 | 109.5° | 109.5° |
| H82 | C8 | H83 | 109.4° | 109.5° |
| H82 | C8 | H81 | 109.5° | 109.5° |
| H83 | C8 | H81 | 109.4° | 109.4° |
| H92 | C9 | H91 | 109.4° | 109.4° |
| H92 | C9 | H93 | 109.4° | 109.5° |
| H91 | C9 | H93 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | O1 | C2 | C3 | 172.7° | 180.0° |
| C1 | O1 | C2 | N1 | 6.1° | 0.2° |
| O1 | C1 | H11 | H12 | 120.0° | 120.0° |
| O1 | C1 | H11 | H13 | 120.0° | 120.0° |
| O1 | C1 | H12 | H13 | 120.0° | 120.0° |
| O1 | C2 | C3 | N1 | 178.8° | 179.8° |
| O1 | C2 | C3 | C4 | 178.6° | 179.8° |
| O1 | C2 | N1 | C6 | 179.4° | 179.8° |
| C2 | O1 | C1 | H11 | 180.0° | 60.0° |
| C2 | O1 | C1 | H12 | 60.0° | 60.0° |
| C2 | O1 | C1 | H13 | 60.0° | 180.0° |
| O1 | C2 | C3 | H3 | 1.4° | 0.3° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 1.1° | 0.0° |
| C3 | C2 | N1 | C6 | 0.6° | 0.0° |
| C2 | C3 | C4 | H4 | 178.9° | 180.0° |
| N1 | C2 | C3 | C4 | 0.2° | 0.0° |
| C2 | N1 | C6 | C5 | 0.5° | 0.0° |
| C2 | N1 | C6 | C7 | 178.4° | 180.0° |
| N1 | C2 | C3 | H3 | 179.8° | 179.9° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 1.2° | 0.0° |
| C3 | C4 | C5 | C10 | 179.2° | 180.0° |
| C4 | C5 | C6 | C10 | 178.4° | 180.0° |
| C4 | C5 | C6 | N1 | 0.4° | 0.0° |
| C4 | C5 | C6 | C7 | 179.5° | 180.0° |
| C4 | C5 | C10 | N2 | 179.0° | 180.0° |
| C4 | C5 | C10 | O2 | 0.2° | 0.1° |
| C5 | C4 | C3 | H3 | 178.9° | 179.9° |
| C5 | C6 | N1 | C7 | 179.0° | 180.0° |
| C5 | C6 | C7 | C8 | 115.0° | 119.2° |
| C5 | C6 | C7 | C9 | 121.8° | 119.2° |
| C5 | C6 | C7 | N2 | 2.4° | 0.0° |
| C6 | C5 | C10 | N2 | 0.8° | 0.0° |
| C6 | C5 | C10 | O2 | 178.3° | 179.9° |
| C6 | C5 | C4 | H4 | 178.7° | 180.0° |
| C10 | C5 | C6 | N1 | 178.8° | 180.0° |
| C10 | C5 | C6 | C7 | 2.1° | 0.0° |
| C5 | C10 | N2 | C7 | 0.8° | 0.0° |
| C5 | C10 | N2 | O2 | 179.2° | 180.0° |
| C10 | C5 | C4 | H4 | 0.8° | 0.1° |
| C5 | C10 | N2 | H2 | 179.2° | 180.0° |
| N1 | C6 | C7 | C8 | 64.1° | 60.9° |
| N1 | C6 | C7 | C9 | 59.1° | 60.7° |
| N1 | C6 | C7 | N2 | 178.5° | 180.0° |
| C6 | C7 | C8 | C9 | 124.5° | 121.6° |
| C6 | C7 | C8 | N2 | 111.2° | 116.8° |
| C6 | C7 | C9 | N2 | 113.1° | 116.9° |
| C6 | C7 | N2 | C10 | 2.0° | 0.0° |
| C6 | C7 | C8 | H82 | 180.0° | 60.0° |
| C6 | C7 | C8 | H83 | 60.0° | 180.0° |
| C6 | C7 | C8 | H81 | 60.0° | 60.1° |
| C6 | C7 | C9 | H92 | 180.0° | 60.0° |
| C6 | C7 | C9 | H91 | 60.0° | 180.0° |
| C6 | C7 | C9 | H93 | 60.0° | 60.0° |
| C6 | C7 | N2 | H2 | 178.0° | 180.0° |
| C8 | C7 | C9 | N2 | 123.9° | 121.5° |
| C8 | C7 | N2 | C10 | 114.6° | 119.2° |
| C7 | C8 | H82 | H83 | 120.0° | 120.0° |
| C7 | C8 | H82 | H81 | 120.0° | 120.0° |
| C7 | C8 | H83 | H81 | 120.0° | 119.9° |
| C8 | C7 | C9 | H92 | 57.0° | 61.6° |
| C8 | C7 | C9 | H91 | 177.0° | 58.4° |
| C8 | C7 | C9 | H93 | 63.0° | 178.4° |
| C8 | C7 | N2 | H2 | 65.4° | 60.8° |
| C9 | C7 | N2 | C10 | 121.9° | 119.2° |
| C9 | C7 | C8 | H82 | 55.5° | 178.4° |
| C9 | C7 | C8 | H83 | 64.6° | 58.4° |
| C9 | C7 | C8 | H81 | 175.5° | 61.5° |
| C7 | C9 | H92 | H91 | 120.0° | 120.0° |
| C7 | C9 | H92 | H93 | 120.0° | 120.0° |
| C7 | C9 | H91 | H93 | 120.0° | 120.0° |
| C9 | C7 | N2 | H2 | 58.1° | 60.7° |
| C7 | N2 | C10 | H2 | 180.0° | 180.0° |
| C7 | N2 | C10 | O2 | 180.0° | 180.0° |
| N2 | C7 | C8 | H82 | 68.9° | 56.8° |
| N2 | C7 | C8 | H83 | 171.1° | 63.2° |
| N2 | C7 | C8 | H81 | 51.2° | 176.9° |
| N2 | C7 | C9 | H92 | 66.9° | 176.9° |
| N2 | C7 | C9 | H91 | 53.1° | 63.1° |
| N2 | C7 | C9 | H93 | 173.1° | 56.9° |
| O2 | C10 | N2 | H2 | 0.0° | 0.1° |
| H11 | C1 | H12 | H13 | 120.0° | 120.0° |
| H3 | C3 | C4 | H4 | 1.1° | 0.0° |
| H82 | C8 | H83 | H81 | 120.0° | 120.1° |
| H92 | C9 | H91 | H93 | 119.9° | 120.0° |
