A1AFH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.46Å | |
| C2 | O3 | sing | 1.43Å | 1.43Å | |
| C17 | C18 | sing | 1.51Å | 1.50Å | |
| C17 | C16 | sing | 1.55Å | 1.53Å | |
| O19 | C18 | doub | 1.21Å | 1.23Å | |
| O3 | C4 | sing | 1.36Å | 1.37Å | |
| C18 | N20 | sing | 1.34Å | 1.34Å | |
| C16 | C14 | sing | 1.54Å | 1.53Å | |
| O24 | C23 | doub | 1.22Å | 1.27Å | |
| C4 | C5 | doub | 1.36Å | 1.37Å | Aromatic |
| C4 | C22 | sing | 1.41Å | 1.41Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.41Å | Aromatic |
| C23 | C22 | sing | 1.48Å | 1.50Å | |
| C23 | N25 | sing | 1.35Å | 1.32Å | |
| N20 | C14 | sing | 1.47Å | 1.46Å | |
| C22 | C21 | doub | 1.39Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.53Å | 1.52Å | |
| O12 | C13 | sing | 1.43Å | 1.44Å | |
| O12 | C11 | sing | 1.35Å | 1.35Å | |
| C6 | C11 | doub | 1.41Å | 1.43Å | Aromatic |
| C6 | C7 | sing | 1.42Å | 1.42Å | Aromatic |
| C21 | C7 | sing | 1.40Å | 1.41Å | Aromatic |
| C11 | N10 | sing | 1.32Å | 1.38Å | Aromatic |
| C7 | C8 | doub | 1.41Å | 1.42Å | Aromatic |
| N10 | C9 | doub | 1.33Å | 1.35Å | Aromatic |
| C8 | C9 | sing | 1.36Å | 1.37Å | Aromatic |
| C9 | H33 | sing | 1.08Å | 1.08Å | |
| C13 | H34 | sing | 1.09Å | 1.10Å | |
| C13 | H35 | sing | 1.09Å | 1.10Å | |
| C21 | H41 | sing | 1.08Å | 1.08Å | |
| C8 | H32 | sing | 1.08Å | 1.08Å | |
| C16 | H36 | sing | 1.09Å | 1.10Å | |
| C16 | H37 | sing | 1.09Å | 1.10Å | |
| C1 | H27 | sing | 1.09Å | 1.10Å | |
| C1 | H26 | sing | 1.09Å | 1.10Å | |
| C1 | H28 | sing | 1.09Å | 1.10Å | |
| C2 | H30 | sing | 1.09Å | 1.10Å | |
| C2 | H29 | sing | 1.09Å | 1.10Å | |
| C5 | H31 | sing | 1.08Å | 1.08Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H38 | sing | 1.09Å | 1.10Å | |
| C17 | H39 | sing | 1.09Å | 1.10Å | |
| N20 | H40 | sing | 0.97Å | 1.00Å | |
| N25 | H43 | sing | 0.97Å | 1.00Å | |
| N25 | H42 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | O3 | 113.2° | 109.5° |
| C2 | C1 | H27 | 109.5° | 109.5° |
| C2 | C1 | H26 | 109.5° | 109.5° |
| C2 | C1 | H28 | 109.5° | 109.5° |
| C1 | C2 | H30 | 108.6° | 109.5° |
| C1 | C2 | H29 | 108.5° | 109.5° |
| C2 | O3 | C4 | 126.9° | 117.0° |
| O3 | C2 | H30 | 108.5° | 109.5° |
| O3 | C2 | H29 | 108.6° | 109.5° |
| C18 | C17 | C16 | 104.7° | 104.2° |
| C17 | C18 | O19 | 126.4° | 124.9° |
| C17 | C18 | N20 | 108.6° | 110.1° |
| C18 | C17 | H38 | 110.7° | 110.5° |
| C18 | C17 | H39 | 110.7° | 110.5° |
| C17 | C16 | C14 | 106.4° | 101.8° |
| C17 | C16 | H36 | 110.2° | 111.0° |
| C17 | C16 | H37 | 110.2° | 111.0° |
| C16 | C17 | H38 | 110.7° | 110.5° |
| C16 | C17 | H39 | 110.7° | 110.5° |
| O19 | C18 | N20 | 124.8° | 124.9° |
| O3 | C4 | C5 | 124.9° | 119.6° |
| O3 | C4 | C22 | 114.2° | 119.6° |
| C18 | N20 | C14 | 115.4° | 111.3° |
| C18 | N20 | H40 | 122.3° | 124.3° |
| C16 | C14 | N20 | 102.6° | 105.5° |
| C16 | C14 | C13 | 113.4° | 110.3° |
| C14 | C16 | H36 | 110.3° | 111.0° |
| C14 | C16 | H37 | 110.2° | 111.0° |
| C16 | C14 | H15 | 108.8° | 110.2° |
| O24 | C23 | C22 | 120.2° | 120.0° |
| O24 | C23 | N25 | 121.2° | 120.0° |
| C5 | C4 | C22 | 120.7° | 120.8° |
| C4 | C5 | C6 | 121.2° | 119.9° |
| C4 | C5 | H31 | 119.4° | 120.1° |
| C4 | C22 | C23 | 124.9° | 119.8° |
| C4 | C22 | C21 | 118.7° | 120.4° |
| C5 | C6 | C11 | 125.4° | 121.8° |
| C5 | C6 | C7 | 118.4° | 119.8° |
| C6 | C5 | H31 | 119.4° | 120.0° |
| C22 | C23 | N25 | 118.5° | 120.0° |
| C23 | C22 | C21 | 116.3° | 119.8° |
| C23 | N25 | H43 | 120.0° | 120.0° |
| C23 | N25 | H42 | 120.0° | 120.0° |
| N20 | C14 | C13 | 113.1° | 110.2° |
| N20 | C14 | H15 | 109.8° | 110.3° |
| C14 | N20 | H40 | 122.3° | 124.4° |
| C22 | C21 | C7 | 121.9° | 119.3° |
| C22 | C21 | H41 | 119.0° | 120.3° |
| C14 | C13 | O12 | 105.6° | 109.5° |
| C14 | C13 | H34 | 110.4° | 109.4° |
| C14 | C13 | H35 | 110.4° | 109.4° |
| C13 | C14 | H15 | 109.0° | 110.3° |
| C13 | O12 | C11 | 123.5° | 117.0° |
| O12 | C13 | H34 | 110.4° | 109.5° |
| O12 | C13 | H35 | 110.4° | 109.5° |
| O12 | C11 | C6 | 115.0° | 120.1° |
| O12 | C11 | N10 | 120.8° | 120.1° |
| C11 | C6 | C7 | 116.2° | 118.4° |
| C6 | C11 | N10 | 124.3° | 119.8° |
| C6 | C7 | C21 | 118.8° | 119.8° |
| C6 | C7 | C8 | 119.0° | 118.3° |
| C21 | C7 | C8 | 122.2° | 121.9° |
| C7 | C21 | H41 | 119.1° | 120.4° |
| C11 | N10 | C9 | 116.7° | 122.7° |
| C7 | C8 | C9 | 119.6° | 118.8° |
| C7 | C8 | H32 | 120.2° | 120.6° |
| N10 | C9 | C8 | 124.2° | 122.0° |
| N10 | C9 | H33 | 117.9° | 119.0° |
| C8 | C9 | H33 | 117.9° | 119.0° |
| C9 | C8 | H32 | 120.2° | 120.6° |
| H34 | C13 | H35 | 109.5° | 109.5° |
| H36 | C16 | H37 | 109.5° | 110.8° |
| H27 | C1 | H26 | 109.5° | 109.4° |
| H27 | C1 | H28 | 109.5° | 109.5° |
| H26 | C1 | H28 | 109.5° | 109.5° |
| H30 | C2 | H29 | 109.4° | 109.5° |
| H38 | C17 | H39 | 109.4° | 110.5° |
| H43 | N25 | H42 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | O3 | H30 | 120.6° | 120.0° |
| C1 | C2 | O3 | H29 | 120.6° | 120.0° |
| C1 | C2 | O3 | C4 | 40.5° | 180.0° |
| C2 | C1 | H27 | H26 | 120.0° | 120.0° |
| C2 | C1 | H27 | H28 | 120.0° | 120.0° |
| C2 | C1 | H26 | H28 | 120.0° | 120.0° |
| C1 | C2 | H30 | H29 | 118.3° | 120.0° |
| C2 | O3 | C4 | C5 | 20.3° | 0.0° |
| C2 | O3 | C4 | C22 | 164.9° | 179.7° |
| O3 | C2 | C1 | H27 | 180.0° | 60.0° |
| O3 | C2 | C1 | H26 | 60.0° | 60.0° |
| O3 | C2 | C1 | H28 | 60.0° | 180.0° |
| O3 | C2 | H30 | H29 | 118.3° | 120.0° |
| C18 | C17 | C16 | H38 | 119.2° | 118.7° |
| C18 | C17 | C16 | H39 | 119.3° | 118.7° |
| C17 | C18 | O19 | N20 | 175.7° | 179.7° |
| C18 | C17 | C16 | C14 | 14.0° | 24.8° |
| C17 | C18 | N20 | C14 | 2.0° | 0.4° |
| C18 | C17 | C16 | H36 | 105.6° | 93.3° |
| C18 | C17 | C16 | H37 | 133.5° | 143.0° |
| C18 | C17 | H38 | H39 | 122.2° | 122.6° |
| C17 | C18 | N20 | H40 | 178.0° | 179.6° |
| C16 | C17 | C18 | O19 | 175.9° | 164.0° |
| C16 | C17 | C18 | N20 | 7.8° | 16.3° |
| C17 | C16 | C14 | H36 | 119.5° | 118.2° |
| C17 | C16 | C14 | H37 | 119.5° | 118.1° |
| C17 | C16 | C14 | N20 | 14.7° | 25.4° |
| C17 | C16 | C14 | C13 | 107.6° | 144.4° |
| C17 | C16 | H36 | H37 | 121.4° | 123.8° |
| C17 | C16 | C14 | H15 | 130.9° | 93.6° |
| C16 | C17 | H38 | H39 | 122.2° | 122.6° |
| O19 | C18 | N20 | C14 | 174.4° | 179.3° |
| O19 | C18 | C17 | H38 | 56.6° | 77.3° |
| O19 | C18 | C17 | H39 | 64.9° | 45.4° |
| O19 | C18 | N20 | H40 | 5.6° | 0.7° |
| O3 | C4 | C5 | C22 | 174.5° | 179.7° |
| O3 | C4 | C5 | C6 | 170.8° | 179.7° |
| O3 | C4 | C22 | C23 | 2.9° | 0.3° |
| O3 | C4 | C22 | C21 | 174.9° | 179.7° |
| C4 | O3 | C2 | H30 | 161.0° | 60.0° |
| C4 | O3 | C2 | H29 | 80.1° | 60.0° |
| O3 | C4 | C5 | H31 | 9.2° | 0.3° |
| C18 | N20 | C14 | C16 | 10.7° | 17.0° |
| C18 | N20 | C14 | H40 | 180.0° | 180.0° |
| C18 | N20 | C14 | C13 | 111.8° | 136.0° |
| C18 | N20 | C14 | H15 | 126.2° | 102.0° |
| N20 | C18 | C17 | H38 | 127.1° | 102.4° |
| N20 | C18 | C17 | H39 | 111.4° | 134.9° |
| C16 | C14 | N20 | C13 | 122.6° | 119.0° |
| C16 | C14 | N20 | H15 | 115.5° | 119.0° |
| C16 | C14 | C13 | H15 | 121.3° | 122.0° |
| C16 | C14 | C13 | O12 | 69.6° | 175.0° |
| C16 | C14 | C13 | H34 | 171.0° | 64.9° |
| C16 | C14 | C13 | H35 | 49.8° | 55.0° |
| C14 | C16 | H36 | H37 | 121.4° | 123.8° |
| C14 | C16 | C17 | H38 | 133.2° | 93.9° |
| C14 | C16 | C17 | H39 | 105.3° | 143.5° |
| C16 | C14 | N20 | H40 | 169.3° | 163.0° |
| O24 | C23 | C22 | C4 | 13.6° | 0.0° |
| O24 | C23 | C22 | N25 | 175.4° | 180.0° |
| O24 | C23 | C22 | C21 | 164.2° | 180.0° |
| O24 | C23 | N25 | H43 | 0.0° | 180.0° |
| O24 | C23 | N25 | H42 | 180.0° | 0.0° |
| C4 | C5 | C6 | H31 | 180.0° | 180.0° |
| C5 | C4 | C22 | C23 | 178.0° | 179.9° |
| C5 | C4 | C22 | C21 | 0.1° | 0.0° |
| C4 | C5 | C6 | C11 | 172.9° | 180.0° |
| C4 | C5 | C6 | C7 | 5.2° | 0.1° |
| C22 | C4 | C5 | C6 | 3.7° | 0.0° |
| C4 | C22 | C23 | C21 | 177.9° | 180.0° |
| C4 | C22 | C23 | N25 | 161.8° | 180.0° |
| C4 | C22 | C21 | C7 | 2.0° | 0.0° |
| C4 | C22 | C21 | H41 | 178.0° | 179.9° |
| C22 | C4 | C5 | H31 | 176.3° | 180.0° |
| C5 | C6 | C11 | O12 | 0.8° | 0.0° |
| C5 | C6 | C11 | C7 | 178.1° | 180.0° |
| C5 | C6 | C7 | C21 | 3.0° | 0.1° |
| C5 | C6 | C11 | N10 | 179.8° | 179.9° |
| C5 | C6 | C7 | C8 | 178.7° | 180.0° |
| C23 | C22 | C21 | C7 | 176.0° | 179.9° |
| C23 | C22 | C21 | H41 | 4.0° | 0.0° |
| C22 | C23 | N25 | H43 | 175.4° | 0.1° |
| C22 | C23 | N25 | H42 | 4.6° | 180.0° |
| N25 | C23 | C22 | C21 | 20.4° | 0.0° |
| C23 | N25 | H43 | H42 | 180.0° | 180.0° |
| N20 | C14 | C13 | H15 | 122.4° | 122.0° |
| N20 | C14 | C13 | O12 | 46.6° | 69.0° |
| N20 | C14 | C13 | H34 | 72.7° | 51.1° |
| N20 | C14 | C13 | H35 | 166.0° | 171.1° |
| N20 | C14 | C16 | H36 | 104.8° | 92.7° |
| N20 | C14 | C16 | H37 | 134.2° | 143.6° |
| C22 | C21 | C7 | C6 | 0.5° | 0.0° |
| C22 | C21 | C7 | H41 | 180.0° | 179.9° |
| C22 | C21 | C7 | C8 | 177.8° | 180.0° |
| C14 | C13 | O12 | H34 | 119.4° | 120.0° |
| C14 | C13 | O12 | H35 | 119.4° | 120.0° |
| C14 | C13 | O12 | C11 | 171.5° | 180.0° |
| C14 | C13 | H34 | H35 | 121.8° | 119.9° |
| C13 | C14 | C16 | H36 | 132.8° | 26.2° |
| C13 | C14 | C16 | H37 | 11.9° | 97.4° |
| C13 | C14 | N20 | H40 | 68.1° | 44.0° |
| C13 | O12 | C11 | C6 | 175.6° | 180.0° |
| C13 | O12 | C11 | N10 | 3.4° | 0.1° |
| O12 | C13 | H34 | H35 | 121.8° | 120.1° |
| O12 | C13 | C14 | H15 | 169.0° | 53.0° |
| O12 | C11 | C6 | N10 | 179.0° | 179.9° |
| O12 | C11 | C6 | C7 | 177.3° | 179.9° |
| O12 | C11 | N10 | C9 | 179.3° | 180.0° |
| C11 | O12 | C13 | H34 | 52.2° | 60.0° |
| C11 | O12 | C13 | H35 | 69.0° | 60.1° |
| C11 | C6 | C7 | C21 | 175.2° | 180.0° |
| C11 | C6 | C7 | C8 | 3.1° | 0.0° |
| C6 | C11 | N10 | C9 | 0.4° | 0.0° |
| C11 | C6 | C5 | H31 | 7.1° | 0.0° |
| C6 | C7 | C21 | C8 | 178.3° | 180.0° |
| C7 | C6 | C11 | N10 | 1.7° | 0.0° |
| C6 | C7 | C8 | C9 | 2.5° | 0.0° |
| C6 | C7 | C21 | H41 | 179.5° | 180.0° |
| C6 | C7 | C8 | H32 | 177.5° | 180.0° |
| C7 | C6 | C5 | H31 | 174.9° | 180.0° |
| C21 | C7 | C8 | C9 | 175.7° | 180.0° |
| C21 | C7 | C8 | H32 | 4.3° | 0.0° |
| C11 | N10 | C9 | C8 | 1.2° | 0.0° |
| C11 | N10 | C9 | H33 | 178.9° | 180.0° |
| C7 | C8 | C9 | N10 | 0.3° | 0.0° |
| C7 | C8 | C9 | H32 | 180.0° | 180.0° |
| C7 | C8 | C9 | H33 | 179.7° | 180.0° |
| C8 | C7 | C21 | H41 | 2.3° | 0.1° |
| N10 | C9 | C8 | H33 | 180.0° | 180.0° |
| N10 | C9 | C8 | H32 | 179.7° | 180.0° |
| H33 | C9 | C8 | H32 | 0.3° | 0.0° |
| H34 | C13 | C14 | H15 | 49.7° | 173.1° |
| H35 | C13 | C14 | H15 | 71.6° | 67.0° |
| H36 | C16 | C14 | H15 | 11.4° | 148.2° |
| H36 | C16 | C17 | H38 | 13.7° | 147.9° |
| H36 | C16 | C17 | H39 | 135.2° | 25.3° |
| H37 | C16 | C14 | H15 | 109.6° | 24.5° |
| H37 | C16 | C17 | H38 | 107.2° | 24.2° |
| H37 | C16 | C17 | H39 | 14.3° | 98.4° |
| H27 | C1 | H26 | H28 | 120.0° | 120.0° |
| H27 | C1 | C2 | H30 | 59.5° | 60.0° |
| H27 | C1 | C2 | H29 | 59.4° | 180.0° |
| H26 | C1 | C2 | H30 | 60.5° | 180.0° |
| H26 | C1 | C2 | H29 | 179.4° | 60.0° |
| H28 | C1 | C2 | H30 | 179.5° | 60.0° |
| H28 | C1 | C2 | H29 | 60.6° | 60.0° |
| H15 | C14 | N20 | H40 | 53.8° | 78.0° |
