A1AYF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.21Å | 1.21Å | |
| C1 | N1 | sing | 1.35Å | 1.37Å | |
| C1 | C8 | sing | 1.50Å | 1.51Å | |
| N1 | C2 | sing | 1.35Å | 1.37Å | |
| C2 | O2 | doub | 1.21Å | 1.21Å | |
| C2 | C3 | sing | 1.54Å | 1.51Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C3 | C8 | sing | 1.54Å | 1.53Å | |
| C4 | C5 | sing | 1.49Å | 1.48Å | |
| C5 | C6 | doub | 1.29Å | 1.32Å | |
| C6 | C7 | sing | 1.50Å | 1.48Å | |
| C7 | C8 | sing | 1.49Å | 1.54Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H43 | sing | 1.09Å | 1.10Å | |
| C4 | H42 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H73 | sing | 1.09Å | 1.10Å | |
| C7 | H72 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | N1 | 124.0° | 126.9° |
| O1 | C1 | C8 | 127.6° | 126.8° |
| N1 | C1 | C8 | 108.4° | 106.3° |
| C1 | N1 | C2 | 113.6° | 113.9° |
| C1 | N1 | H1 | 123.2° | 123.0° |
| C1 | C8 | C3 | 104.8° | 102.9° |
| C1 | C8 | C7 | 110.1° | 116.9° |
| C1 | C8 | H8 | 109.7° | 107.1° |
| N1 | C2 | O2 | 123.9° | 126.4° |
| N1 | C2 | C3 | 108.5° | 107.2° |
| C2 | N1 | H1 | 123.2° | 123.1° |
| O2 | C2 | C3 | 127.5° | 126.4° |
| C2 | C3 | C4 | 110.0° | 104.8° |
| C2 | C3 | C8 | 104.5° | 99.0° |
| C2 | C3 | H3 | 109.9° | 113.7° |
| C4 | C3 | C8 | 113.1° | 110.8° |
| C3 | C4 | C5 | 109.9° | 113.4° |
| C4 | C3 | H3 | 109.6° | 113.2° |
| C3 | C4 | H43 | 109.4° | 108.7° |
| C3 | C4 | H42 | 109.3° | 108.7° |
| C3 | C8 | C7 | 113.5° | 115.4° |
| C8 | C3 | H3 | 109.6° | 114.2° |
| C3 | C8 | H8 | 109.4° | 107.0° |
| C4 | C5 | C6 | 118.7° | 124.9° |
| C5 | C4 | H43 | 109.3° | 108.7° |
| C5 | C4 | H42 | 109.4° | 108.7° |
| C4 | C5 | H5 | 120.7° | 117.5° |
| C5 | C6 | C7 | 119.2° | 123.3° |
| C6 | C5 | H5 | 120.7° | 117.6° |
| C5 | C6 | H6 | 120.4° | 118.3° |
| C6 | C7 | C8 | 110.3° | 113.7° |
| C7 | C6 | H6 | 120.4° | 118.4° |
| C6 | C7 | H73 | 109.2° | 108.6° |
| C6 | C7 | H72 | 109.2° | 108.7° |
| C8 | C7 | H73 | 109.3° | 108.6° |
| C8 | C7 | H72 | 109.3° | 108.7° |
| C7 | C8 | H8 | 109.3° | 106.9° |
| H43 | C4 | H42 | 109.5° | 108.6° |
| H73 | C7 | H72 | 109.5° | 108.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | N1 | C8 | 179.1° | 179.7° |
| O1 | C1 | N1 | C2 | 180.0° | 170.0° |
| O1 | C1 | C8 | C3 | 178.1° | 152.9° |
| O1 | C1 | C8 | C7 | 59.5° | 25.3° |
| O1 | C1 | C8 | H8 | 60.9° | 94.5° |
| O1 | C1 | N1 | H1 | 0.0° | 10.1° |
| C1 | N1 | C2 | H1 | 180.0° | 179.9° |
| C1 | N1 | C2 | O2 | 180.0° | 168.1° |
| C1 | N1 | C2 | C3 | 1.4° | 11.9° |
| N1 | C1 | C8 | C3 | 2.8° | 26.8° |
| N1 | C1 | C8 | C7 | 119.6° | 154.4° |
| N1 | C1 | C8 | H8 | 120.1° | 85.8° |
| C8 | C1 | N1 | C2 | 0.9° | 9.7° |
| C1 | C8 | C3 | C2 | 3.5° | 31.3° |
| C1 | C8 | C3 | C4 | 123.2° | 78.4° |
| C1 | C8 | C3 | C7 | 120.2° | 128.5° |
| C1 | C8 | C3 | H8 | 117.5° | 112.7° |
| C1 | C8 | C7 | C6 | 75.4° | 85.5° |
| C1 | C8 | C7 | H8 | 120.5° | 119.9° |
| C1 | C8 | C3 | H3 | 114.2° | 152.5° |
| C1 | C8 | C7 | H73 | 44.7° | 35.5° |
| C1 | C8 | C7 | H72 | 164.5° | 153.3° |
| C8 | C1 | N1 | H1 | 179.0° | 170.2° |
| N1 | C2 | O2 | C3 | 178.3° | 180.0° |
| N1 | C2 | C3 | C4 | 124.9° | 87.3° |
| N1 | C2 | C3 | C8 | 3.1° | 27.1° |
| N1 | C2 | C3 | H3 | 114.4° | 148.6° |
| O2 | C2 | C3 | C4 | 56.6° | 92.7° |
| O2 | C2 | C3 | C8 | 178.4° | 152.9° |
| O2 | C2 | C3 | H3 | 64.1° | 31.4° |
| O2 | C2 | N1 | H1 | 0.0° | 11.9° |
| C2 | C3 | C4 | C8 | 116.5° | 105.9° |
| C2 | C3 | C4 | H3 | 120.9° | 124.4° |
| C2 | C3 | C8 | H3 | 117.7° | 121.2° |
| C2 | C3 | C4 | C5 | 70.3° | 145.3° |
| C2 | C3 | C8 | C7 | 116.7° | 159.8° |
| C2 | C3 | C4 | H43 | 49.8° | 24.3° |
| C2 | C3 | C4 | H42 | 169.6° | 93.7° |
| C2 | C3 | C8 | H8 | 120.9° | 81.3° |
| C3 | C2 | N1 | H1 | 178.6° | 168.1° |
| C4 | C3 | C8 | H3 | 122.6° | 129.2° |
| C3 | C4 | C5 | H43 | 120.1° | 121.0° |
| C3 | C4 | C5 | H42 | 120.1° | 121.0° |
| C3 | C4 | C5 | C6 | 47.1° | 17.5° |
| C4 | C3 | C8 | C7 | 3.0° | 50.2° |
| C3 | C4 | H43 | H42 | 119.8° | 118.1° |
| C3 | C4 | C5 | H5 | 132.9° | 162.5° |
| C4 | C3 | C8 | H8 | 119.3° | 169.0° |
| C8 | C3 | C4 | C5 | 46.2° | 39.4° |
| C3 | C8 | C7 | C6 | 41.7° | 35.7° |
| C3 | C8 | C7 | H8 | 122.4° | 118.9° |
| C8 | C3 | C4 | H43 | 166.3° | 81.6° |
| C8 | C3 | C4 | H42 | 73.8° | 160.4° |
| C3 | C8 | C7 | H73 | 161.8° | 156.7° |
| C3 | C8 | C7 | H72 | 78.4° | 85.5° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.6° | 2.3° |
| C5 | C4 | C3 | H3 | 168.8° | 90.3° |
| C5 | C4 | H43 | H42 | 119.8° | 118.1° |
| C4 | C5 | C6 | H6 | 179.4° | 177.7° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 46.4° | 11.3° |
| C6 | C5 | C4 | H43 | 167.2° | 103.5° |
| C6 | C5 | C4 | H42 | 73.0° | 138.5° |
| C5 | C6 | C7 | H73 | 166.6° | 132.2° |
| C5 | C6 | C7 | H72 | 73.7° | 109.9° |
| C6 | C7 | C8 | H73 | 120.1° | 121.0° |
| C6 | C7 | C8 | H72 | 120.1° | 121.2° |
| C7 | C6 | C5 | H5 | 179.4° | 177.6° |
| C6 | C7 | H73 | H72 | 119.6° | 118.0° |
| C6 | C7 | C8 | H8 | 164.1° | 154.6° |
| C7 | C8 | C3 | H3 | 125.6° | 79.0° |
| C8 | C7 | C6 | H6 | 133.6° | 168.7° |
| C8 | C7 | H73 | H72 | 119.7° | 118.0° |
| H3 | C3 | C4 | H43 | 71.1° | 148.7° |
| H3 | C3 | C4 | H42 | 48.7° | 30.7° |
| H3 | C3 | C8 | H8 | 3.3° | 39.8° |
| H43 | C4 | C5 | H5 | 12.8° | 76.5° |
| H42 | C4 | C5 | H5 | 107.1° | 41.5° |
| H5 | C5 | C6 | H6 | 0.6° | 2.4° |
| H6 | C6 | C7 | H73 | 13.5° | 47.8° |
| H6 | C6 | C7 | H72 | 106.3° | 70.1° |
| H73 | C7 | C8 | H8 | 75.8° | 84.4° |
| H72 | C7 | C8 | H8 | 44.0° | 33.4° |
