AF1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.55Å | |
| C1 | O1 | sing | 1.43Å | 1.44Å | |
| C1 | O5 | sing | 1.43Å | 1.45Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | C3 | sing | 1.53Å | 1.50Å | |
| C2 | O2 | sing | 1.43Å | 1.42Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | C4 | sing | 1.53Å | 1.54Å | |
| C3 | O3 | sing | 1.43Å | 1.43Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | C5 | sing | 1.53Å | 1.58Å | |
| C4 | N4 | sing | 1.47Å | 1.45Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C5 | O5 | sing | 1.43Å | 1.45Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C6 | H6B | sing | 1.09Å | 1.10Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| N4 | C1H | sing | 1.47Å | 1.42Å | |
| N4 | HN4 | sing | 1.01Å | 1.00Å | |
| C1H | C2H | sing | 1.53Å | 1.52Å | |
| C1H | C6H | sing | 1.50Å | 1.43Å | |
| C1H | H1H | sing | 1.09Å | 1.10Å | |
| C2H | C3H | sing | 1.53Å | 1.50Å | |
| C2H | O2H | sing | 1.43Å | 1.42Å | |
| C2H | H2H | sing | 1.09Å | 1.10Å | |
| C3H | C4H | sing | 1.53Å | 1.56Å | |
| C3H | O3H | sing | 1.43Å | 1.43Å | |
| C3H | H3H | sing | 1.09Å | 1.10Å | |
| C4H | C5H | sing | 1.50Å | 1.57Å | |
| C4H | O4H | sing | 1.43Å | 1.45Å | |
| C4H | H4H | sing | 1.09Å | 1.10Å | |
| C5H | C6H | doub | 1.29Å | 1.39Å | |
| C5H | C7H | sing | 1.51Å | 1.55Å | |
| C6H | H6H | sing | 1.08Å | 1.08Å | |
| C7H | O7H | sing | 1.43Å | 1.44Å | |
| C7H | H7H | sing | 1.09Å | 1.10Å | |
| C7H | H7HA | sing | 1.09Å | 1.10Å | |
| O2H | HO2H | sing | 0.97Å | 0.95Å | |
| O3H | HO3H | sing | 0.97Å | 0.95Å | |
| O4H | HO4H | sing | 0.97Å | 0.95Å | |
| O7H | HO7H | sing | 0.97Å | 0.95Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | O1 | 110.1° | 109.4° |
| C2 | C1 | O5 | 108.3° | 109.5° |
| C2 | C1 | H1 | 112.8° | 109.5° |
| C1 | C2 | C3 | 108.2° | 109.1° |
| C1 | C2 | O2 | 107.7° | 109.5° |
| C1 | C2 | H2 | 111.8° | 109.5° |
| O1 | C1 | O5 | 116.9° | 109.4° |
| O1 | C1 | H1 | 103.4° | 109.4° |
| C1 | O1 | HO1 | 109.5° | 114.0° |
| O5 | C1 | H1 | 105.3° | 109.5° |
| C1 | O5 | C5 | 114.0° | 114.0° |
| C3 | C2 | O2 | 110.7° | 109.5° |
| C3 | C2 | H2 | 109.0° | 109.5° |
| C2 | C3 | C4 | 110.2° | 109.0° |
| C2 | C3 | O3 | 117.5° | 109.5° |
| C2 | C3 | H3 | 102.8° | 109.5° |
| O2 | C2 | H2 | 109.4° | 109.6° |
| C2 | O2 | HO2 | 109.5° | 114.0° |
| C4 | C3 | O3 | 108.3° | 109.6° |
| C4 | C3 | H3 | 113.1° | 109.6° |
| C3 | C4 | C5 | 110.5° | 109.1° |
| C3 | C4 | N4 | 96.3° | 109.5° |
| C3 | C4 | H4 | 118.3° | 109.5° |
| O3 | C3 | H3 | 105.0° | 109.6° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| C5 | C4 | N4 | 113.2° | 109.5° |
| C5 | C4 | H4 | 103.0° | 109.6° |
| C4 | C5 | C6 | 126.9° | 109.5° |
| C4 | C5 | O5 | 117.1° | 109.4° |
| C4 | C5 | H5 | 69.0° | 109.5° |
| N4 | C4 | H4 | 115.9° | 109.6° |
| C4 | N4 | C1H | 125.0° | 111.0° |
| C4 | N4 | HN4 | 104.6° | 111.0° |
| C6 | C5 | O5 | 115.5° | 109.4° |
| C6 | C5 | H5 | 78.3° | 109.5° |
| C5 | C6 | H61 | 109.5° | 109.5° |
| C5 | C6 | H62 | 109.5° | 109.5° |
| C5 | C6 | H6B | 109.5° | 109.4° |
| O5 | C5 | H5 | 135.9° | 109.5° |
| H61 | C6 | H62 | 109.5° | 109.5° |
| H61 | C6 | H6B | 109.5° | 109.4° |
| H62 | C6 | H6B | 109.5° | 109.5° |
| C1H | N4 | HN4 | 104.6° | 111.0° |
| N4 | C1H | C2H | 111.5° | 109.3° |
| N4 | C1H | C6H | 119.3° | 109.4° |
| N4 | C1H | H1H | 102.7° | 109.3° |
| C2H | C1H | C6H | 115.4° | 110.2° |
| C2H | C1H | H1H | 108.2° | 109.4° |
| C1H | C2H | C3H | 109.4° | 108.4° |
| C1H | C2H | O2H | 109.6° | 109.7° |
| C1H | C2H | H2H | 109.0° | 109.7° |
| C6H | C1H | H1H | 97.1° | 109.3° |
| C1H | C6H | C5H | 120.2° | 124.1° |
| C1H | C6H | H6H | 119.9° | 117.9° |
| C3H | C2H | O2H | 108.3° | 109.6° |
| C3H | C2H | H2H | 110.3° | 109.6° |
| C2H | C3H | C4H | 108.0° | 108.4° |
| C2H | C3H | O3H | 108.2° | 109.7° |
| C2H | C3H | H3H | 112.6° | 109.7° |
| O2H | C2H | H2H | 110.1° | 109.8° |
| C2H | O2H | HO2H | 109.5° | 114.0° |
| C4H | C3H | O3H | 113.2° | 109.6° |
| C4H | C3H | H3H | 107.5° | 109.6° |
| C3H | C4H | C5H | 116.2° | 110.2° |
| C3H | C4H | O4H | 119.0° | 109.3° |
| C3H | C4H | H4H | 162.6° | 109.4° |
| O3H | C3H | H3H | 107.4° | 109.8° |
| C3H | O3H | HO3H | 109.5° | 113.9° |
| C5H | C4H | O4H | 124.8° | 109.3° |
| C5H | C4H | H4H | 81.2° | 109.4° |
| C4H | C5H | C6H | 119.2° | 124.1° |
| C4H | C5H | C7H | 122.7° | 118.0° |
| O4H | C4H | H4H | 43.6° | 109.2° |
| C4H | O4H | HO4H | 109.5° | 114.0° |
| C6H | C5H | C7H | 118.1° | 117.9° |
| C5H | C6H | H6H | 119.9° | 118.0° |
| C5H | C7H | O7H | 115.2° | 109.5° |
| C5H | C7H | H7H | 107.6° | 109.4° |
| C5H | C7H | H7HA | 106.3° | 109.5° |
| O7H | C7H | H7H | 107.6° | 109.4° |
| O7H | C7H | H7HA | 106.3° | 109.5° |
| C7H | O7H | HO7H | 109.5° | 114.0° |
| H7H | C7H | H7HA | 114.1° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | O1 | O5 | 124.0° | 120.0° |
| C2 | C1 | O1 | H1 | 120.8° | 120.1° |
| C2 | C1 | O5 | H1 | 121.0° | 120.1° |
| C1 | C2 | C3 | O2 | 117.8° | 119.9° |
| C1 | C2 | C3 | H2 | 121.8° | 119.9° |
| C1 | C2 | O2 | H2 | 121.8° | 120.2° |
| C1 | C2 | C3 | C4 | 63.4° | 57.0° |
| C1 | C2 | C3 | O3 | 172.1° | 176.8° |
| C1 | C2 | C3 | H3 | 57.4° | 62.9° |
| C2 | C1 | O5 | C5 | 57.4° | 61.2° |
| C1 | C2 | O2 | HO2 | 61.7° | 60.1° |
| C2 | C1 | O1 | HO1 | 112.8° | 180.0° |
| O1 | C1 | O5 | H1 | 114.1° | 120.0° |
| O1 | C1 | C2 | C3 | 163.3° | 177.6° |
| O1 | C1 | C2 | O2 | 43.6° | 62.5° |
| O1 | C1 | C2 | H2 | 76.7° | 57.7° |
| O1 | C1 | O5 | C5 | 177.6° | 178.9° |
| O5 | C1 | C2 | C3 | 67.9° | 57.6° |
| O5 | C1 | C2 | O2 | 172.4° | 177.5° |
| O5 | C1 | C2 | H2 | 52.1° | 62.2° |
| C1 | O5 | C5 | C4 | 44.2° | 61.2° |
| C1 | O5 | C5 | C6 | 142.8° | 178.9° |
| C1 | O5 | C5 | H5 | 42.9° | 58.8° |
| O5 | C1 | O1 | HO1 | 11.2° | 60.0° |
| H1 | C1 | C2 | C3 | 48.3° | 62.4° |
| H1 | C1 | C2 | O2 | 71.4° | 57.5° |
| H1 | C1 | C2 | H2 | 168.3° | 177.7° |
| H1 | C1 | O5 | C5 | 63.5° | 58.9° |
| H1 | C1 | O1 | HO1 | 126.4° | 60.0° |
| C3 | C2 | O2 | H2 | 120.1° | 120.2° |
| C2 | C3 | C4 | O3 | 129.7° | 119.8° |
| C2 | C3 | C4 | H3 | 114.4° | 119.9° |
| C2 | C3 | O3 | H3 | 113.4° | 120.2° |
| C2 | C3 | C4 | C5 | 47.4° | 57.0° |
| C2 | C3 | C4 | N4 | 165.1° | 176.9° |
| C2 | C3 | C4 | H4 | 70.9° | 62.9° |
| C3 | C2 | O2 | HO2 | 179.8° | 179.7° |
| C2 | C3 | O3 | HO3 | 52.3° | 60.0° |
| O2 | C2 | C3 | C4 | 178.8° | 176.9° |
| O2 | C2 | C3 | O3 | 54.2° | 63.3° |
| O2 | C2 | C3 | H3 | 60.4° | 57.0° |
| H2 | C2 | C3 | C4 | 58.4° | 62.9° |
| H2 | C2 | C3 | O3 | 66.1° | 57.0° |
| H2 | C2 | C3 | H3 | 179.2° | 177.2° |
| H2 | C2 | O2 | HO2 | 60.1° | 60.2° |
| C4 | C3 | O3 | H3 | 121.0° | 120.3° |
| C3 | C4 | C5 | N4 | 106.7° | 119.8° |
| C3 | C4 | C5 | H4 | 127.3° | 119.9° |
| C3 | C4 | N4 | H4 | 125.7° | 120.1° |
| C3 | C4 | C5 | C6 | 150.1° | 177.6° |
| C3 | C4 | C5 | O5 | 37.8° | 57.7° |
| C3 | C4 | C5 | H5 | 94.1° | 62.3° |
| C4 | C3 | O3 | HO3 | 177.8° | 179.6° |
| C3 | C4 | N4 | C1H | 136.5° | 100.3° |
| C3 | C4 | N4 | HN4 | 103.4° | 135.8° |
| O3 | C3 | C4 | C5 | 177.1° | 176.9° |
| O3 | C3 | C4 | N4 | 65.2° | 63.3° |
| O3 | C3 | C4 | H4 | 58.8° | 56.9° |
| H3 | C3 | C4 | C5 | 67.0° | 62.9° |
| H3 | C3 | C4 | N4 | 50.7° | 57.0° |
| H3 | C3 | C4 | H4 | 174.6° | 177.2° |
| H3 | C3 | O3 | HO3 | 61.2° | 60.2° |
| C5 | C4 | N4 | H4 | 118.7° | 120.2° |
| C4 | C5 | C6 | O5 | 172.2° | 119.9° |
| C4 | C5 | C6 | H5 | 52.2° | 120.1° |
| C4 | C5 | O5 | H5 | 87.1° | 120.0° |
| C4 | C5 | C6 | H61 | 50.3° | 61.7° |
| C4 | C5 | C6 | H62 | 170.4° | 178.2° |
| C4 | C5 | C6 | H6B | 69.6° | 58.2° |
| C5 | C4 | N4 | C1H | 107.9° | 140.1° |
| C5 | C4 | N4 | HN4 | 12.1° | 16.2° |
| N4 | C4 | C5 | C6 | 43.4° | 62.6° |
| N4 | C4 | C5 | O5 | 144.5° | 177.5° |
| N4 | C4 | C5 | H5 | 12.6° | 57.5° |
| C4 | N4 | C1H | HN4 | 120.0° | 123.9° |
| C4 | N4 | C1H | C2H | 147.2° | 153.7° |
| C4 | N4 | C1H | C6H | 74.1° | 85.6° |
| C4 | N4 | C1H | H1H | 31.6° | 34.0° |
| H4 | C4 | C5 | C6 | 82.6° | 57.7° |
| H4 | C4 | C5 | O5 | 89.5° | 62.2° |
| H4 | C4 | C5 | H5 | 138.5° | 177.8° |
| H4 | C4 | N4 | C1H | 10.8° | 19.9° |
| H4 | C4 | N4 | HN4 | 130.8° | 104.0° |
| C6 | C5 | O5 | H5 | 99.9° | 120.0° |
| C5 | C6 | H61 | H62 | 120.0° | 120.1° |
| C5 | C6 | H61 | H6B | 120.0° | 119.9° |
| C5 | C6 | H62 | H6B | 120.0° | 120.0° |
| O5 | C5 | C6 | H61 | 121.9° | 58.2° |
| O5 | C5 | C6 | H62 | 1.9° | 61.9° |
| O5 | C5 | C6 | H6B | 118.1° | 178.1° |
| H5 | C5 | C6 | H61 | 102.5° | 178.2° |
| H5 | C5 | C6 | H62 | 137.5° | 58.1° |
| H5 | C5 | C6 | H6B | 17.5° | 61.9° |
| H61 | C6 | H62 | H6B | 120.0° | 120.0° |
| N4 | C1H | C2H | C6H | 140.3° | 120.2° |
| N4 | C1H | C2H | H1H | 112.2° | 119.7° |
| N4 | C1H | C6H | H1H | 108.9° | 119.6° |
| N4 | C1H | C2H | C3H | 81.7° | 169.7° |
| N4 | C1H | C2H | O2H | 37.0° | 50.0° |
| N4 | C1H | C2H | H2H | 157.6° | 70.7° |
| N4 | C1H | C6H | C5H | 105.7° | 137.3° |
| N4 | C1H | C6H | H6H | 74.3° | 42.7° |
| HN4 | N4 | C1H | C2H | 92.7° | 82.5° |
| HN4 | N4 | C1H | C6H | 45.9° | 38.2° |
| HN4 | N4 | C1H | H1H | 151.7° | 157.8° |
| C2H | C1H | C6H | H1H | 114.0° | 120.2° |
| C1H | C2H | C3H | O2H | 119.5° | 119.7° |
| C1H | C2H | C3H | H2H | 119.9° | 119.7° |
| C1H | C2H | O2H | H2H | 119.9° | 120.6° |
| C1H | C2H | C3H | C4H | 59.8° | 67.4° |
| C1H | C2H | C3H | O3H | 177.3° | 52.3° |
| C1H | C2H | C3H | H3H | 58.8° | 172.9° |
| C2H | C1H | C6H | C5H | 31.4° | 17.1° |
| C2H | C1H | C6H | H6H | 148.6° | 162.9° |
| C1H | C2H | O2H | HO2H | 88.4° | 180.0° |
| C6H | C1H | C2H | C3H | 58.6° | 49.4° |
| C6H | C1H | C2H | O2H | 177.3° | 70.2° |
| C6H | C1H | C2H | H2H | 62.1° | 169.1° |
| C1H | C6H | C5H | C4H | 9.0° | 0.4° |
| C1H | C6H | C5H | H6H | 180.0° | 180.0° |
| C1H | C6H | C5H | C7H | 171.7° | 179.5° |
| H1H | C1H | C2H | C3H | 166.1° | 70.7° |
| H1H | C1H | C2H | O2H | 75.2° | 169.7° |
| H1H | C1H | C2H | H2H | 45.4° | 49.0° |
| H1H | C1H | C6H | C5H | 145.4° | 103.0° |
| H1H | C1H | C6H | H6H | 34.6° | 76.9° |
| C3H | C2H | O2H | H2H | 120.7° | 120.5° |
| C2H | C3H | C4H | O3H | 119.8° | 119.7° |
| C2H | C3H | C4H | H3H | 121.8° | 119.7° |
| C2H | C3H | O3H | H3H | 121.8° | 120.6° |
| C2H | C3H | C4H | C5H | 39.2° | 49.4° |
| C2H | C3H | C4H | O4H | 140.8° | 70.8° |
| C2H | C3H | C4H | H4H | 142.5° | 169.7° |
| C3H | C2H | O2H | HO2H | 31.0° | 61.0° |
| C2H | C3H | O3H | HO3H | 81.2° | 180.0° |
| O2H | C2H | C3H | C4H | 179.3° | 52.3° |
| O2H | C2H | C3H | O3H | 57.8° | 172.0° |
| O2H | C2H | C3H | H3H | 60.7° | 67.4° |
| H2H | C2H | C3H | C4H | 60.1° | 172.9° |
| H2H | C2H | C3H | O3H | 62.8° | 67.5° |
| H2H | C2H | C3H | H3H | 178.7° | 53.2° |
| H2H | C2H | O2H | HO2H | 151.7° | 59.4° |
| C4H | C3H | O3H | H3H | 118.5° | 120.5° |
| C3H | C4H | C5H | O4H | 180.0° | 120.2° |
| C3H | C4H | C5H | H4H | 179.5° | 120.3° |
| C3H | C4H | O4H | H4H | 179.3° | 119.6° |
| C3H | C4H | C5H | C6H | 13.6° | 17.1° |
| C3H | C4H | C5H | C7H | 167.1° | 162.9° |
| C4H | C3H | O3H | HO3H | 159.1° | 61.0° |
| C3H | C4H | O4H | HO4H | 8.8° | 180.0° |
| O3H | C3H | C4H | C5H | 158.9° | 70.3° |
| O3H | C3H | C4H | O4H | 21.0° | 169.5° |
| O3H | C3H | C4H | H4H | 22.7° | 50.0° |
| H3H | C3H | C4H | C5H | 82.6° | 169.1° |
| H3H | C3H | C4H | O4H | 97.4° | 48.9° |
| H3H | C3H | C4H | H4H | 95.8° | 70.6° |
| H3H | C3H | O3H | HO3H | 40.6° | 59.4° |
| C5H | C4H | O4H | H4H | 0.8° | 119.7° |
| C4H | C5H | C6H | C7H | 179.4° | 179.9° |
| C4H | C5H | C6H | H6H | 171.0° | 179.6° |
| C4H | C5H | C7H | O7H | 135.2° | 180.0° |
| C4H | C5H | C7H | H7H | 15.2° | 60.1° |
| C4H | C5H | C7H | H7HA | 107.4° | 59.9° |
| C5H | C4H | O4H | HO4H | 171.2° | 59.3° |
| O4H | C4H | C5H | C6H | 166.4° | 103.1° |
| O4H | C4H | C5H | C7H | 13.0° | 77.0° |
| H4H | C4H | C5H | C6H | 166.9° | 137.3° |
| H4H | C4H | C5H | C7H | 12.4° | 42.6° |
| H4H | C4H | O4H | HO4H | 170.4° | 60.4° |
| C6H | C5H | C7H | O7H | 45.5° | 0.0° |
| C6H | C5H | C7H | H7H | 165.5° | 120.0° |
| C6H | C5H | C7H | H7HA | 71.9° | 120.0° |
| C7H | C5H | C6H | H6H | 8.3° | 0.5° |
| C5H | C7H | O7H | H7H | 120.0° | 120.0° |
| C5H | C7H | O7H | H7HA | 117.4° | 120.1° |
| C5H | C7H | H7H | H7HA | 117.7° | 120.0° |
| C5H | C7H | O7H | HO7H | 157.4° | 180.0° |
| O7H | C7H | H7H | H7HA | 117.6° | 120.0° |
| H7H | C7H | O7H | HO7H | 82.6° | 60.0° |
| H7HA | C7H | O7H | HO7H | 39.9° | 59.9° |
