A1AEL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O23 | C22 | doub | 1.21Å | 1.21Å | |
| C22 | C21 | sing | 1.53Å | 1.50Å | |
| C22 | C18 | sing | 1.51Å | 1.52Å | |
| C21 | C20 | sing | 1.55Å | 1.51Å | |
| C18 | C16 | sing | 1.53Å | 1.52Å | |
| C18 | C19 | sing | 1.54Å | 1.53Å | |
| C20 | C19 | sing | 1.55Å | 1.52Å | |
| O17 | C14 | doub | 1.22Å | 1.23Å | |
| C16 | N15 | sing | 1.46Å | 1.45Å | |
| C14 | N15 | sing | 1.35Å | 1.33Å | |
| C14 | C6 | sing | 1.48Å | 1.50Å | |
| O12 | C1 | doub | 1.21Å | 1.24Å | |
| C7 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.48Å | 1.50Å | |
| C1 | O13 | sing | 1.35Å | 1.24Å | |
| C2 | C3 | doub | 1.40Å | 1.39Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | S8 | sing | 1.76Å | 1.75Å | |
| S8 | O10 | doub | 1.42Å | 1.42Å | |
| S8 | O9 | doub | 1.42Å | 1.42Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| N15 | HN15 | sing | 0.97Å | 1.00Å | |
| O13 | H2 | sing | 0.97Å | 0.95Å | |
| S8 | F1 | sing | 1.61Å | 1.63Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O23 | C22 | C21 | 125.8° | 126.3° |
| O23 | C22 | C18 | 125.2° | 126.4° |
| C21 | C22 | C18 | 109.0° | 107.2° |
| C22 | C21 | C20 | 105.1° | 104.4° |
| C22 | C21 | H21 | 110.5° | 110.5° |
| C22 | C21 | H211 | 110.5° | 110.5° |
| C22 | C18 | C16 | 115.7° | 110.0° |
| C22 | C18 | C19 | 102.5° | 106.9° |
| C22 | C18 | H18 | 108.2° | 110.0° |
| C21 | C20 | C19 | 102.9° | 102.3° |
| C20 | C21 | H21 | 110.5° | 110.4° |
| C20 | C21 | H211 | 110.5° | 110.5° |
| C21 | C20 | H201 | 111.1° | 110.8° |
| C21 | C20 | H20 | 111.1° | 110.9° |
| C16 | C18 | C19 | 113.8° | 110.0° |
| C18 | C16 | N15 | 113.3° | 109.4° |
| C18 | C16 | H161 | 108.5° | 109.4° |
| C18 | C16 | H16 | 108.5° | 109.5° |
| C16 | C18 | H18 | 108.2° | 110.0° |
| C18 | C19 | C20 | 103.7° | 103.9° |
| C18 | C19 | H19 | 110.9° | 110.6° |
| C18 | C19 | H191 | 110.9° | 110.6° |
| C19 | C18 | H18 | 108.1° | 109.9° |
| C20 | C19 | H19 | 110.9° | 110.5° |
| C20 | C19 | H191 | 110.9° | 110.6° |
| C19 | C20 | H201 | 111.1° | 110.9° |
| C19 | C20 | H20 | 111.1° | 110.7° |
| O17 | C14 | N15 | 121.1° | 120.0° |
| O17 | C14 | C6 | 121.4° | 120.0° |
| C16 | N15 | C14 | 122.3° | 120.0° |
| N15 | C16 | H161 | 108.5° | 109.5° |
| N15 | C16 | H16 | 108.5° | 109.5° |
| C16 | N15 | HN15 | 118.9° | 120.0° |
| N15 | C14 | C6 | 117.4° | 120.0° |
| C14 | N15 | HN15 | 118.8° | 120.0° |
| C14 | C6 | C7 | 121.6° | 120.1° |
| C14 | C6 | C5 | 119.3° | 120.1° |
| O12 | C1 | C2 | 117.3° | 120.0° |
| O12 | C1 | O13 | 124.5° | 120.0° |
| C6 | C7 | C2 | 120.8° | 119.7° |
| C7 | C6 | C5 | 119.1° | 119.9° |
| C6 | C7 | H7 | 119.6° | 120.2° |
| C7 | C2 | C1 | 120.6° | 120.1° |
| C7 | C2 | C3 | 119.7° | 119.8° |
| C2 | C7 | H7 | 119.6° | 120.1° |
| C6 | C5 | C4 | 120.3° | 120.1° |
| C6 | C5 | H5 | 119.8° | 119.9° |
| C2 | C1 | O13 | 118.2° | 120.0° |
| C1 | C2 | C3 | 119.8° | 120.1° |
| C1 | O13 | H2 | 109.5° | 117.0° |
| C2 | C3 | C4 | 119.6° | 120.2° |
| C2 | C3 | H3 | 120.2° | 119.9° |
| C5 | C4 | C3 | 120.5° | 120.3° |
| C5 | C4 | S8 | 119.5° | 119.9° |
| C4 | C5 | H5 | 119.8° | 119.9° |
| C3 | C4 | S8 | 120.0° | 119.8° |
| C4 | C3 | H3 | 120.2° | 119.9° |
| C4 | S8 | O10 | 110.1° | 106.4° |
| C4 | S8 | O9 | 109.1° | 106.4° |
| C4 | S8 | F1 | 100.4° | 107.3° |
| O10 | S8 | O9 | 119.6° | 123.1° |
| O10 | S8 | F1 | 109.0° | 106.4° |
| O9 | S8 | F1 | 106.9° | 106.4° |
| H161 | C16 | H16 | 109.5° | 109.5° |
| H19 | C19 | H191 | 109.5° | 110.5° |
| H21 | C21 | H211 | 109.5° | 110.4° |
| H201 | C20 | H20 | 109.5° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O23 | C22 | C21 | C18 | 178.1° | 180.0° |
| O23 | C22 | C21 | C20 | 168.7° | 156.3° |
| O23 | C22 | C18 | C16 | 41.6° | 61.0° |
| O23 | C22 | C18 | C19 | 165.9° | 179.7° |
| O23 | C22 | C21 | H21 | 49.4° | 37.5° |
| O23 | C22 | C21 | H211 | 72.0° | 84.9° |
| O23 | C22 | C18 | H18 | 79.9° | 60.4° |
| C22 | C21 | C20 | H21 | 119.3° | 118.7° |
| C22 | C21 | C20 | H211 | 119.3° | 118.8° |
| C21 | C22 | C18 | C16 | 140.3° | 119.0° |
| C21 | C22 | C18 | C19 | 15.9° | 0.3° |
| C22 | C21 | C20 | C19 | 31.1° | 37.6° |
| C22 | C21 | H21 | H211 | 122.0° | 122.5° |
| C21 | C22 | C18 | H18 | 98.2° | 119.6° |
| C22 | C21 | C20 | H201 | 87.9° | 155.9° |
| C22 | C21 | C20 | H20 | 150.0° | 80.5° |
| C18 | C22 | C21 | C20 | 9.4° | 23.7° |
| C22 | C18 | C16 | C19 | 118.2° | 117.5° |
| C22 | C18 | C16 | H18 | 121.6° | 121.3° |
| C22 | C18 | C19 | H18 | 114.2° | 119.3° |
| C22 | C18 | C19 | C20 | 35.0° | 23.2° |
| C22 | C18 | C16 | N15 | 99.7° | 66.5° |
| C22 | C18 | C16 | H161 | 20.9° | 173.6° |
| C22 | C18 | C16 | H16 | 139.7° | 53.6° |
| C22 | C18 | C19 | H19 | 84.0° | 95.4° |
| C22 | C18 | C19 | H191 | 154.1° | 141.8° |
| C18 | C22 | C21 | H21 | 128.7° | 142.5° |
| C18 | C22 | C21 | H211 | 109.9° | 95.1° |
| C21 | C20 | C19 | C18 | 41.4° | 37.1° |
| C21 | C20 | C19 | H201 | 118.9° | 118.2° |
| C21 | C20 | C19 | H20 | 118.9° | 118.2° |
| C21 | C20 | C19 | H19 | 77.6° | 81.5° |
| C21 | C20 | C19 | H191 | 160.5° | 155.8° |
| C20 | C21 | H21 | H211 | 122.0° | 122.5° |
| C21 | C20 | H201 | H20 | 123.0° | 123.6° |
| C16 | C18 | C19 | H18 | 120.2° | 121.3° |
| C16 | C18 | C19 | C20 | 160.6° | 142.5° |
| C18 | C16 | N15 | H161 | 120.6° | 120.0° |
| C18 | C16 | N15 | H16 | 120.6° | 120.0° |
| C18 | C16 | N15 | C14 | 83.1° | 180.0° |
| C18 | C16 | H161 | H16 | 118.2° | 120.0° |
| C16 | C18 | C19 | H19 | 41.5° | 24.0° |
| C16 | C18 | C19 | H191 | 80.3° | 98.8° |
| C18 | C16 | N15 | HN15 | 96.9° | 0.0° |
| C18 | C19 | C20 | H19 | 119.0° | 118.6° |
| C18 | C19 | C20 | H191 | 119.1° | 118.7° |
| C19 | C18 | C16 | N15 | 18.5° | 176.1° |
| C19 | C18 | C16 | H161 | 139.1° | 56.1° |
| C19 | C18 | C16 | H16 | 102.0° | 63.9° |
| C18 | C19 | H19 | H191 | 122.7° | 122.8° |
| C18 | C19 | C20 | H201 | 77.5° | 155.4° |
| C18 | C19 | C20 | H20 | 160.4° | 81.0° |
| C20 | C19 | H19 | H191 | 122.7° | 122.7° |
| C19 | C20 | C21 | H21 | 150.4° | 156.3° |
| C19 | C20 | C21 | H211 | 88.3° | 81.2° |
| C20 | C19 | C18 | H18 | 79.2° | 96.2° |
| C19 | C20 | H201 | H20 | 123.1° | 123.5° |
| O17 | C14 | N15 | C16 | 3.9° | 0.1° |
| O17 | C14 | N15 | C6 | 176.4° | 180.0° |
| O17 | C14 | C6 | C7 | 27.5° | 179.4° |
| O17 | C14 | C6 | C5 | 153.0° | 0.0° |
| O17 | C14 | N15 | HN15 | 176.1° | 180.0° |
| C16 | N15 | C14 | HN15 | 180.0° | 180.0° |
| C16 | N15 | C14 | C6 | 172.5° | 180.0° |
| N15 | C16 | H161 | H16 | 118.3° | 120.1° |
| N15 | C16 | C18 | H18 | 138.7° | 54.8° |
| N15 | C14 | C6 | C7 | 156.2° | 0.5° |
| N15 | C14 | C6 | C5 | 23.4° | 180.0° |
| C14 | N15 | C16 | H161 | 37.5° | 60.1° |
| C14 | N15 | C16 | H16 | 156.4° | 60.0° |
| C14 | C6 | C7 | C5 | 179.5° | 179.4° |
| C14 | C6 | C7 | C2 | 179.8° | 179.7° |
| C14 | C6 | C5 | C4 | 179.9° | 180.0° |
| C14 | C6 | C7 | H7 | 0.2° | 0.2° |
| C14 | C6 | C5 | H5 | 0.1° | 0.6° |
| C6 | C14 | N15 | HN15 | 7.5° | 0.0° |
| O12 | C1 | C2 | C7 | 29.0° | 180.0° |
| O12 | C1 | C2 | O13 | 179.9° | 180.0° |
| O12 | C1 | C2 | C3 | 151.5° | 0.0° |
| O12 | C1 | O13 | H2 | 0.0° | 0.0° |
| C6 | C7 | C2 | H7 | 180.0° | 180.0° |
| C6 | C7 | C2 | C1 | 179.5° | 180.0° |
| C6 | C7 | C2 | C3 | 0.9° | 0.0° |
| C7 | C6 | C5 | C4 | 0.3° | 0.5° |
| C7 | C6 | C5 | H5 | 179.7° | 180.0° |
| C2 | C7 | C6 | C5 | 0.6° | 0.3° |
| C7 | C2 | C1 | C3 | 179.6° | 179.9° |
| C7 | C2 | C1 | O13 | 151.1° | 0.0° |
| C7 | C2 | C3 | C4 | 0.8° | 0.0° |
| C7 | C2 | C3 | H3 | 179.3° | 179.7° |
| C6 | C5 | C4 | H5 | 180.0° | 179.5° |
| C6 | C5 | C4 | C3 | 0.2° | 0.5° |
| C6 | C5 | C4 | S8 | 178.4° | 179.4° |
| C5 | C6 | C7 | H7 | 179.4° | 179.7° |
| C1 | C2 | C3 | C4 | 179.7° | 180.0° |
| C1 | C2 | C3 | H3 | 0.3° | 0.4° |
| C1 | C2 | C7 | H7 | 0.5° | 0.0° |
| C2 | C1 | O13 | H2 | 179.9° | 180.0° |
| O13 | C1 | C2 | C3 | 28.4° | 180.0° |
| C2 | C3 | C4 | C5 | 0.4° | 0.3° |
| C2 | C3 | C4 | H3 | 180.0° | 179.7° |
| C2 | C3 | C4 | S8 | 178.1° | 179.7° |
| C3 | C2 | C7 | H7 | 179.1° | 179.9° |
| C5 | C4 | C3 | S8 | 178.6° | 180.0° |
| C5 | C4 | S8 | O10 | 22.0° | 90.0° |
| C5 | C4 | S8 | O9 | 155.1° | 42.9° |
| C5 | C4 | C3 | H3 | 179.6° | 180.0° |
| C5 | C4 | S8 | F1 | 92.8° | 156.4° |
| C3 | C4 | S8 | O10 | 159.4° | 90.0° |
| C3 | C4 | S8 | O9 | 26.3° | 137.1° |
| C3 | C4 | C5 | H5 | 179.8° | 180.0° |
| C3 | C4 | S8 | F1 | 85.8° | 23.5° |
| C4 | S8 | O10 | O9 | 127.5° | 122.9° |
| C4 | S8 | O10 | F1 | 109.2° | 114.1° |
| C4 | S8 | O9 | F1 | 107.8° | 114.1° |
| S8 | C4 | C3 | H3 | 1.9° | 0.0° |
| S8 | C4 | C5 | H5 | 1.6° | 0.0° |
| O10 | S8 | O9 | F1 | 124.2° | 122.9° |
| H161 | C16 | C18 | H18 | 100.7° | 65.1° |
| H161 | C16 | N15 | HN15 | 142.5° | 119.9° |
| H16 | C16 | C18 | H18 | 18.2° | 174.9° |
| H16 | C16 | N15 | HN15 | 23.6° | 120.0° |
| H19 | C19 | C18 | H18 | 161.8° | 145.3° |
| H19 | C19 | C20 | H201 | 163.5° | 36.7° |
| H19 | C19 | C20 | H20 | 41.3° | 160.3° |
| H191 | C19 | C18 | H18 | 39.9° | 22.5° |
| H191 | C19 | C20 | H201 | 41.6° | 85.9° |
| H191 | C19 | C20 | H20 | 80.6° | 37.7° |
| H21 | C21 | C20 | H201 | 31.4° | 85.4° |
| H21 | C21 | C20 | H20 | 90.7° | 38.2° |
| H211 | C21 | C20 | H201 | 152.8° | 37.1° |
| H211 | C21 | C20 | H20 | 30.7° | 160.7° |
