A1AQV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | sing | 1.43Å | 1.39Å | |
| C2 | O3 | sing | 1.43Å | 1.39Å | |
| C2 | C4 | sing | 1.56Å | 1.53Å | |
| C4 | CL5 | sing | 1.80Å | 1.74Å | |
| C4 | C6 | sing | 1.55Å | 1.53Å | |
| C6 | CL7 | sing | 1.80Å | 1.74Å | |
| C6 | C8 | sing | 1.55Å | 1.63Å | |
| C8 | CL9 | sing | 1.80Å | 1.75Å | |
| C8 | C10 | sing | 1.55Å | 1.53Å | |
| C10 | CL11 | sing | 1.80Å | 1.73Å | |
| C10 | C12 | sing | 1.55Å | 1.52Å | |
| C12 | CL13 | sing | 1.80Å | 1.74Å | |
| C12 | C14 | sing | 1.61Å | 1.63Å | |
| C14 | CL15 | sing | 1.80Å | 1.74Å | |
| C14 | C16 | sing | 1.57Å | 1.55Å | |
| C16 | CL17 | sing | 1.80Å | 1.74Å | |
| C16 | C18 | sing | 1.57Å | 1.55Å | |
| C18 | CL19 | sing | 1.80Å | 1.77Å | |
| C18 | CL20 | sing | 1.80Å | 1.77Å | |
| C18 | C21 | sing | 1.60Å | 1.55Å | |
| C21 | CL22 | sing | 1.80Å | 1.73Å | |
| C10 | C2 | sing | 1.55Å | 1.53Å | |
| C21 | C12 | sing | 1.59Å | 1.54Å | |
| C14 | C4 | sing | 1.55Å | 1.52Å | |
| C16 | C6 | sing | 1.55Å | 1.55Å | |
| C21 | C8 | sing | 1.55Å | 1.54Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å | |
| O3 | H3 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | O3 | 109.6° | 111.2° |
| O1 | C2 | C4 | 110.9° | 111.3° |
| O1 | C2 | C10 | 110.9° | 111.4° |
| C2 | O1 | H1 | 109.5° | 114.0° |
| O3 | C2 | C4 | 112.3° | 111.3° |
| O3 | C2 | C10 | 111.2° | 111.3° |
| C2 | O3 | H3 | 109.5° | 114.0° |
| C2 | C4 | CL5 | 115.6° | 118.0° |
| C2 | C4 | C6 | 103.6° | 103.8° |
| C4 | C2 | C10 | 101.7° | 99.9° |
| C2 | C4 | C14 | 103.8° | 104.7° |
| CL5 | C4 | C6 | 118.7° | 119.8° |
| CL5 | C4 | C14 | 122.0° | 119.8° |
| C4 | C6 | CL7 | 119.0° | 118.2° |
| C4 | C6 | C8 | 104.0° | 105.6° |
| C6 | C4 | C14 | 88.7° | 85.3° |
| C4 | C6 | C16 | 86.1° | 87.4° |
| CL7 | C6 | C8 | 116.5° | 116.7° |
| CL7 | C6 | C16 | 124.0° | 118.2° |
| C6 | C8 | CL9 | 116.2° | 116.7° |
| C6 | C8 | C10 | 104.0° | 105.5° |
| C8 | C6 | C16 | 102.0° | 106.5° |
| C6 | C8 | C21 | 102.3° | 105.6° |
| CL9 | C8 | C10 | 122.8° | 119.2° |
| CL9 | C8 | C21 | 120.3° | 118.2° |
| C8 | C10 | CL11 | 121.1° | 119.7° |
| C8 | C10 | C12 | 88.5° | 86.4° |
| C8 | C10 | C2 | 103.7° | 103.8° |
| C10 | C8 | C21 | 85.9° | 87.2° |
| CL11 | C10 | C12 | 118.2° | 119.7° |
| CL11 | C10 | C2 | 117.1° | 118.0° |
| C10 | C12 | CL13 | 119.9° | 119.0° |
| C10 | C12 | C14 | 104.3° | 104.7° |
| C12 | C10 | C2 | 103.6° | 103.9° |
| C10 | C12 | C21 | 86.2° | 86.0° |
| CL13 | C12 | C14 | 116.4° | 116.9° |
| CL13 | C12 | C21 | 122.7° | 121.7° |
| C12 | C14 | CL15 | 116.4° | 117.0° |
| C12 | C14 | C16 | 102.2° | 106.1° |
| C14 | C12 | C21 | 102.2° | 103.3° |
| C12 | C14 | C4 | 104.0° | 104.2° |
| CL15 | C14 | C16 | 121.5° | 119.8° |
| CL15 | C14 | C4 | 121.1° | 118.0° |
| C14 | C16 | CL17 | 116.9° | 119.3° |
| C14 | C16 | C18 | 109.1° | 106.8° |
| C16 | C14 | C4 | 86.4° | 86.9° |
| C14 | C16 | C6 | 87.0° | 84.4° |
| CL17 | C16 | C18 | 115.8° | 117.8° |
| CL17 | C16 | C6 | 117.3° | 120.9° |
| C16 | C18 | CL19 | 114.0° | 111.3° |
| C16 | C18 | CL20 | 113.6° | 111.8° |
| C16 | C18 | C21 | 94.9° | 98.9° |
| C18 | C16 | C6 | 107.0° | 101.9° |
| CL19 | C18 | CL20 | 107.8° | 111.3° |
| CL19 | C18 | C21 | 113.1° | 111.5° |
| CL20 | C18 | C21 | 113.3° | 111.5° |
| C18 | C21 | CL22 | 115.6° | 117.8° |
| C18 | C21 | C12 | 109.6° | 106.9° |
| C18 | C21 | C8 | 107.2° | 101.6° |
| CL22 | C21 | C12 | 116.0° | 119.2° |
| CL22 | C21 | C8 | 117.4° | 120.8° |
| C12 | C21 | C8 | 87.6° | 84.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | O3 | C4 | 123.8° | 124.7° |
| O1 | C2 | O3 | C10 | 123.0° | 124.8° |
| O1 | C2 | C4 | C10 | 118.0° | 117.7° |
| O1 | C2 | C4 | CL5 | 59.8° | 61.4° |
| O1 | C2 | C4 | C6 | 71.8° | 73.8° |
| O1 | C2 | C10 | C8 | 72.0° | 73.6° |
| O1 | C2 | C10 | CL11 | 64.2° | 61.4° |
| O1 | C2 | C10 | C12 | 163.8° | 163.3° |
| O1 | C2 | C4 | C14 | 163.8° | 162.5° |
| O1 | C2 | O3 | H3 | 180.0° | 55.2° |
| O3 | C2 | C4 | C10 | 119.0° | 117.6° |
| O3 | C2 | C4 | CL5 | 63.2° | 63.3° |
| O3 | C2 | C4 | C6 | 165.2° | 161.6° |
| O3 | C2 | C10 | C8 | 165.8° | 161.7° |
| O3 | C2 | C10 | CL11 | 58.0° | 63.3° |
| O3 | C2 | C10 | C12 | 74.0° | 72.0° |
| O3 | C2 | C4 | C14 | 73.2° | 72.9° |
| O3 | C2 | O1 | H1 | 180.0° | 59.3° |
| C2 | C4 | CL5 | C6 | 124.1° | 127.9° |
| C2 | C4 | CL5 | C14 | 127.7° | 129.5° |
| C2 | C4 | C6 | C14 | 103.9° | 104.0° |
| C2 | C4 | C6 | CL7 | 103.3° | 105.3° |
| C2 | C4 | C6 | C8 | 28.2° | 27.5° |
| C4 | C2 | C10 | C8 | 46.0° | 44.1° |
| C4 | C2 | C10 | CL11 | 177.8° | 179.1° |
| C4 | C2 | C10 | C12 | 45.8° | 45.6° |
| C2 | C4 | C14 | C12 | 27.8° | 26.7° |
| C2 | C4 | C14 | CL15 | 105.6° | 105.0° |
| C2 | C4 | C14 | C16 | 129.4° | 132.6° |
| C2 | C4 | C6 | C16 | 129.6° | 133.9° |
| C4 | C2 | O1 | H1 | 55.4° | 176.0° |
| C4 | C2 | O3 | H3 | 56.2° | 180.0° |
| CL5 | C4 | C6 | C14 | 126.3° | 121.8° |
| CL5 | C4 | C6 | CL7 | 26.5° | 28.9° |
| CL5 | C4 | C6 | C8 | 158.1° | 161.7° |
| CL5 | C4 | C14 | C12 | 160.5° | 161.9° |
| CL5 | C4 | C14 | CL15 | 27.1° | 30.2° |
| CL5 | C4 | C14 | C16 | 97.8° | 92.2° |
| CL5 | C4 | C2 | C10 | 177.9° | 179.1° |
| CL5 | C4 | C6 | C16 | 100.6° | 91.9° |
| C4 | C6 | CL7 | C8 | 125.8° | 127.7° |
| C4 | C6 | CL7 | C16 | 106.2° | 103.3° |
| C4 | C6 | C8 | C16 | 88.9° | 92.0° |
| C4 | C6 | C8 | CL9 | 138.5° | 134.8° |
| C4 | C6 | C8 | C10 | 0.3° | 0.2° |
| C6 | C4 | C14 | C12 | 76.0° | 76.3° |
| C6 | C4 | C14 | CL15 | 150.6° | 152.0° |
| C6 | C4 | C14 | C16 | 25.7° | 29.6° |
| C4 | C6 | C16 | CL17 | 93.6° | 91.5° |
| C4 | C6 | C16 | C18 | 134.3° | 135.5° |
| C6 | C4 | C2 | C10 | 46.2° | 43.9° |
| C4 | C6 | C8 | C21 | 88.5° | 91.6° |
| CL7 | C6 | C8 | C16 | 138.1° | 134.4° |
| CL7 | C6 | C8 | CL9 | 5.5° | 1.2° |
| CL7 | C6 | C8 | C10 | 132.7° | 133.8° |
| CL7 | C6 | C16 | C14 | 147.9° | 150.3° |
| CL7 | C6 | C16 | CL17 | 29.1° | 29.3° |
| CL7 | C6 | C16 | C18 | 103.0° | 103.7° |
| CL7 | C6 | C4 | C14 | 152.8° | 150.7° |
| CL7 | C6 | C8 | C21 | 138.5° | 134.8° |
| C6 | C8 | CL9 | C10 | 129.7° | 128.6° |
| C6 | C8 | CL9 | C21 | 124.2° | 127.6° |
| C6 | C8 | C10 | C21 | 101.6° | 105.4° |
| C6 | C8 | C10 | CL11 | 161.7° | 161.9° |
| C6 | C8 | C10 | C12 | 75.9° | 75.7° |
| C8 | C6 | C16 | C14 | 78.3° | 76.0° |
| C8 | C6 | C16 | CL17 | 162.9° | 163.0° |
| C8 | C6 | C16 | C18 | 30.8° | 30.0° |
| C6 | C8 | C21 | C18 | 31.8° | 29.8° |
| C6 | C8 | C21 | CL22 | 163.8° | 162.4° |
| C6 | C8 | C10 | C2 | 27.7° | 27.8° |
| C6 | C8 | C21 | C12 | 78.0° | 76.4° |
| C8 | C6 | C4 | C14 | 75.7° | 76.5° |
| CL9 | C8 | C10 | C21 | 123.7° | 121.0° |
| CL9 | C8 | C10 | CL11 | 27.1° | 28.3° |
| CL9 | C8 | C10 | C12 | 149.5° | 150.8° |
| CL9 | C8 | C21 | C18 | 98.8° | 102.9° |
| CL9 | C8 | C21 | CL22 | 33.3° | 29.7° |
| CL9 | C8 | C10 | C2 | 106.9° | 105.8° |
| CL9 | C8 | C21 | C12 | 151.4° | 150.8° |
| CL9 | C8 | C6 | C16 | 132.5° | 133.3° |
| C8 | C10 | CL11 | C12 | 106.8° | 104.1° |
| C8 | C10 | CL11 | C2 | 128.3° | 127.8° |
| C8 | C10 | C12 | C2 | 103.8° | 103.3° |
| C8 | C10 | C12 | CL13 | 151.6° | 153.3° |
| C8 | C10 | C12 | C14 | 75.8° | 73.7° |
| C10 | C8 | C21 | C18 | 135.3° | 135.2° |
| C10 | C8 | C21 | CL22 | 92.7° | 92.2° |
| C10 | C8 | C21 | C12 | 25.5° | 28.9° |
| C10 | C8 | C6 | C16 | 89.2° | 91.8° |
| CL11 | C10 | C12 | C2 | 131.4° | 134.3° |
| CL11 | C10 | C12 | CL13 | 26.8° | 30.9° |
| CL11 | C10 | C12 | C14 | 159.3° | 163.9° |
| CL11 | C10 | C12 | C21 | 99.1° | 93.4° |
| CL11 | C10 | C8 | C21 | 96.6° | 92.7° |
| C10 | C12 | CL13 | C14 | 127.1° | 127.5° |
| C10 | C12 | CL13 | C21 | 106.1° | 104.4° |
| C10 | C12 | C14 | C21 | 89.1° | 89.3° |
| C10 | C12 | C14 | CL15 | 136.1° | 134.2° |
| C10 | C12 | C14 | C16 | 89.2° | 89.1° |
| C10 | C12 | C21 | C18 | 133.0° | 129.6° |
| C10 | C12 | C21 | CL22 | 93.9° | 93.6° |
| C10 | C12 | C14 | C4 | 0.1° | 1.8° |
| CL13 | C12 | C14 | C21 | 136.4° | 136.5° |
| CL13 | C12 | C14 | CL15 | 1.6° | 0.0° |
| CL13 | C12 | C14 | C16 | 136.3° | 136.8° |
| CL13 | C12 | C21 | C18 | 103.6° | 108.5° |
| CL13 | C12 | C21 | CL22 | 29.5° | 28.3° |
| CL13 | C12 | C10 | C2 | 104.6° | 103.4° |
| CL13 | C12 | C14 | C4 | 134.4° | 132.4° |
| CL13 | C12 | C21 | C8 | 149.0° | 150.9° |
| C12 | C14 | CL15 | C16 | 125.4° | 130.7° |
| C12 | C14 | CL15 | C4 | 128.1° | 125.7° |
| C12 | C14 | C16 | C4 | 103.6° | 103.9° |
| C12 | C14 | C16 | CL17 | 162.5° | 163.1° |
| C12 | C14 | C16 | C18 | 28.8° | 26.3° |
| C14 | C12 | C21 | C18 | 29.2° | 25.4° |
| C14 | C12 | C21 | CL22 | 162.4° | 162.2° |
| C14 | C12 | C10 | C2 | 27.9° | 29.6° |
| C12 | C14 | C16 | C6 | 78.2° | 74.4° |
| C14 | C12 | C21 | C8 | 78.2° | 75.2° |
| CL15 | C14 | C16 | C4 | 124.7° | 120.8° |
| CL15 | C14 | C16 | CL17 | 30.8° | 27.8° |
| CL15 | C14 | C16 | C18 | 102.9° | 109.0° |
| CL15 | C14 | C12 | C21 | 134.8° | 136.5° |
| CL15 | C14 | C16 | C6 | 150.0° | 150.3° |
| C14 | C16 | CL17 | C18 | 130.7° | 132.2° |
| C14 | C16 | CL17 | C6 | 101.3° | 101.9° |
| C14 | C16 | C18 | C6 | 92.8° | 87.6° |
| C14 | C16 | C18 | CL19 | 73.6° | 77.0° |
| C14 | C16 | C18 | CL20 | 162.4° | 157.9° |
| C14 | C16 | C18 | C21 | 44.3° | 40.3° |
| C16 | C14 | C12 | C21 | 0.1° | 0.2° |
| CL17 | C16 | C18 | C6 | 133.0° | 134.8° |
| CL17 | C16 | C18 | CL19 | 60.7° | 60.5° |
| CL17 | C16 | C18 | CL20 | 63.4° | 64.6° |
| CL17 | C16 | C18 | C21 | 178.6° | 177.9° |
| CL17 | C16 | C14 | C4 | 93.9° | 93.0° |
| C16 | C18 | CL19 | CL20 | 127.1° | 125.4° |
| C16 | C18 | CL19 | C21 | 106.9° | 109.4° |
| C16 | C18 | CL20 | C21 | 106.8° | 109.6° |
| C16 | C18 | C21 | CL22 | 178.1° | 178.0° |
| C16 | C18 | C21 | C12 | 44.7° | 40.4° |
| C18 | C16 | C14 | C4 | 132.4° | 130.2° |
| C16 | C18 | C21 | C8 | 48.9° | 47.6° |
| CL19 | C18 | CL20 | C21 | 125.9° | 125.3° |
| CL19 | C18 | C21 | CL22 | 59.4° | 60.8° |
| CL19 | C18 | C21 | C12 | 74.0° | 76.7° |
| CL19 | C18 | C16 | C6 | 166.4° | 164.7° |
| CL19 | C18 | C21 | C8 | 167.6° | 164.8° |
| CL20 | C18 | C21 | CL22 | 63.7° | 64.3° |
| CL20 | C18 | C21 | C12 | 163.0° | 158.1° |
| CL20 | C18 | C16 | C6 | 69.6° | 70.2° |
| CL20 | C18 | C21 | C8 | 69.4° | 70.1° |
| C18 | C21 | CL22 | C12 | 130.4° | 132.3° |
| C18 | C21 | CL22 | C8 | 128.1° | 125.4° |
| C18 | C21 | C12 | C8 | 107.4° | 100.6° |
| C21 | C18 | C16 | C6 | 48.5° | 47.3° |
| CL22 | C21 | C12 | C8 | 119.5° | 122.6° |
| C2 | C10 | C12 | C21 | 129.5° | 132.3° |
| C10 | C2 | C4 | C14 | 45.8° | 44.7° |
| C2 | C10 | C8 | C21 | 129.4° | 133.2° |
| C10 | C2 | O1 | H1 | 56.8° | 65.5° |
| C10 | C2 | O3 | H3 | 57.0° | 69.6° |
| C21 | C12 | C14 | C4 | 89.2° | 91.1° |
| C16 | C6 | C8 | C21 | 0.5° | 0.3° |
