48D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C2 | C3 | doub | 1.31Å | 1.37Å | |
| C2 | C20 | sing | 1.51Å | 1.57Å | |
| C3 | C4 | sing | 1.50Å | 1.56Å | |
| C4 | C5 | sing | 1.53Å | 1.56Å | |
| C4 | C6 | sing | 1.53Å | 1.59Å | |
| C6 | O7 | sing | 1.43Å | 1.55Å | |
| C6 | C8 | sing | 1.52Å | 1.51Å | |
| C8 | O9 | sing | 1.44Å | 1.47Å | |
| C8 | C11 | sing | 1.51Å | 1.54Å | |
| O9 | C10 | sing | 1.43Å | 1.47Å | |
| C11 | C12 | doub | 1.31Å | 1.37Å | |
| C12 | C13 | sing | 1.51Å | 1.52Å | |
| C13 | C14 | sing | 1.53Å | 1.55Å | |
| C14 | C15 | sing | 1.53Å | 1.54Å | |
| C15 | C16 | sing | 1.53Å | 1.54Å | |
| C16 | C17 | sing | 1.51Å | 1.50Å | |
| C17 | O18 | doub | 1.20Å | 1.12Å | |
| C17 | C19 | sing | 1.51Å | 1.52Å | |
| C19 | C20 | sing | 1.53Å | 1.57Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.08Å | |
| C4 | H4 | sing | 1.10Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C5 | H5B | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.10Å | 1.10Å | |
| O7 | HO7 | sing | 0.97Å | 0.95Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C10 | H10B | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.10Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 124.8° | 121.8° |
| C1 | C2 | C20 | 116.8° | 118.6° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H1A | 109.5° | 109.4° |
| C2 | C1 | H1B | 109.5° | 109.5° |
| C3 | C2 | C20 | 118.4° | 119.5° |
| C2 | C3 | C4 | 129.7° | 122.9° |
| C2 | C3 | H3 | 115.1° | 118.3° |
| C2 | C20 | C19 | 113.9° | 109.9° |
| C2 | C20 | H20 | 108.0° | 109.3° |
| C2 | C20 | H20A | 108.0° | 108.8° |
| C3 | C4 | C5 | 103.8° | 110.9° |
| C3 | C4 | C6 | 115.4° | 110.4° |
| C4 | C3 | H3 | 115.2° | 118.8° |
| C3 | C4 | H4 | 109.1° | 109.0° |
| C5 | C4 | C6 | 108.6° | 111.2° |
| C5 | C4 | H4 | 115.9° | 108.1° |
| C4 | C5 | H5 | 109.5° | 109.4° |
| C4 | C5 | H5A | 109.5° | 109.5° |
| C4 | C5 | H5B | 109.5° | 109.5° |
| C4 | C6 | O7 | 113.5° | 108.8° |
| C4 | C6 | C8 | 114.1° | 113.3° |
| C6 | C4 | H4 | 104.4° | 107.1° |
| C4 | C6 | H6 | 103.4° | 108.5° |
| O7 | C6 | C8 | 110.5° | 109.4° |
| O7 | C6 | H6 | 107.6° | 108.1° |
| C6 | O7 | HO7 | 109.5° | 113.9° |
| C6 | C8 | O9 | 107.4° | 108.8° |
| C6 | C8 | C11 | 111.7° | 110.5° |
| C8 | C6 | H6 | 107.0° | 108.6° |
| C6 | C8 | H8 | 111.1° | 112.8° |
| O9 | C8 | C11 | 114.3° | 108.1° |
| C8 | O9 | C10 | 116.2° | 114.0° |
| O9 | C8 | H8 | 108.4° | 108.1° |
| C8 | C11 | C12 | 121.7° | 118.9° |
| C11 | C8 | H8 | 103.8° | 108.4° |
| C8 | C11 | H11 | 119.2° | 120.5° |
| O9 | C10 | H10 | 109.5° | 109.5° |
| O9 | C10 | H10A | 109.5° | 109.5° |
| O9 | C10 | H10B | 109.5° | 109.4° |
| C11 | C12 | C13 | 120.5° | 120.6° |
| C12 | C11 | H11 | 119.1° | 120.6° |
| C11 | C12 | H12 | 119.8° | 119.2° |
| C12 | C13 | C14 | 109.9° | 109.1° |
| C13 | C12 | H12 | 119.8° | 120.2° |
| C12 | C13 | H13 | 109.3° | 109.7° |
| C12 | C13 | H13A | 109.3° | 109.4° |
| C13 | C14 | C15 | 111.7° | 109.0° |
| C14 | C13 | H13 | 109.3° | 109.5° |
| C14 | C13 | H13A | 109.4° | 109.4° |
| C13 | C14 | H14 | 108.7° | 109.6° |
| C13 | C14 | H14A | 108.7° | 109.4° |
| C14 | C15 | C16 | 110.7° | 109.7° |
| C15 | C14 | H14 | 108.7° | 109.6° |
| C15 | C14 | H14A | 108.7° | 109.5° |
| C14 | C15 | H15 | 109.1° | 109.5° |
| C14 | C15 | H15A | 109.1° | 109.4° |
| C15 | C16 | C17 | 109.9° | 109.6° |
| C16 | C15 | H15 | 109.0° | 109.4° |
| C16 | C15 | H15A | 109.1° | 109.3° |
| C15 | C16 | H16 | 109.3° | 109.5° |
| C15 | C16 | H16A | 109.3° | 109.8° |
| C16 | C17 | O18 | 120.1° | 120.0° |
| C16 | C17 | C19 | 121.7° | 119.8° |
| C17 | C16 | H16 | 109.3° | 109.2° |
| C17 | C16 | H16A | 109.3° | 109.5° |
| O18 | C17 | C19 | 118.0° | 120.2° |
| C17 | C19 | C20 | 112.1° | 110.1° |
| C17 | C19 | H19 | 108.6° | 109.3° |
| C17 | C19 | H19A | 108.6° | 109.1° |
| C20 | C19 | H19 | 108.6° | 109.5° |
| C20 | C19 | H19A | 108.6° | 109.5° |
| C19 | C20 | H20 | 108.0° | 110.0° |
| C19 | C20 | H20A | 108.0° | 109.3° |
| H1 | C1 | H1A | 109.5° | 109.4° |
| H1 | C1 | H1B | 109.5° | 109.5° |
| H1A | C1 | H1B | 109.5° | 109.5° |
| H5 | C5 | H5A | 109.5° | 109.5° |
| H5 | C5 | H5B | 109.4° | 109.4° |
| H5A | C5 | H5B | 109.5° | 109.5° |
| H10 | C10 | H10A | 109.5° | 109.5° |
| H10 | C10 | H10B | 109.5° | 109.5° |
| H10A | C10 | H10B | 109.5° | 109.5° |
| H13 | C13 | H13A | 109.6° | 109.6° |
| H14 | C14 | H14A | 110.2° | 109.6° |
| H15 | C15 | H15A | 109.9° | 109.5° |
| H16 | C16 | H16A | 109.6° | 109.2° |
| H19 | C19 | H19A | 110.3° | 109.3° |
| H20 | C20 | H20A | 110.9° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C20 | 178.7° | 178.5° |
| C1 | C2 | C3 | C4 | 0.4° | 1.5° |
| C1 | C2 | C20 | C19 | 128.9° | 121.5° |
| C2 | C1 | H1 | H1A | 120.0° | 119.9° |
| C2 | C1 | H1 | H1B | 120.0° | 120.1° |
| C2 | C1 | H1A | H1B | 120.0° | 120.0° |
| C1 | C2 | C3 | H3 | 179.6° | 178.7° |
| C1 | C2 | C20 | H20 | 8.9° | 117.7° |
| C1 | C2 | C20 | H20A | 111.1° | 1.8° |
| C2 | C3 | C4 | H3 | 180.0° | 179.8° |
| C2 | C3 | C4 | C5 | 156.9° | 84.0° |
| C2 | C3 | C4 | C6 | 84.4° | 152.3° |
| C3 | C2 | C20 | C19 | 52.3° | 60.0° |
| C3 | C2 | C1 | H1 | 180.0° | 0.1° |
| C3 | C2 | C1 | H1A | 60.0° | 120.0° |
| C3 | C2 | C1 | H1B | 60.0° | 120.0° |
| C2 | C3 | C4 | H4 | 32.7° | 34.9° |
| C3 | C2 | C20 | H20 | 172.3° | 60.8° |
| C3 | C2 | C20 | H20A | 67.7° | 179.7° |
| C20 | C2 | C3 | C4 | 179.1° | 177.0° |
| C2 | C20 | C19 | C17 | 102.3° | 113.6° |
| C2 | C20 | C19 | H20 | 120.0° | 120.4° |
| C2 | C20 | C19 | H20A | 120.0° | 119.4° |
| C20 | C2 | C1 | H1 | 1.2° | 178.6° |
| C20 | C2 | C1 | H1A | 121.2° | 61.5° |
| C20 | C2 | C1 | H1B | 118.8° | 58.5° |
| C20 | C2 | C3 | H3 | 0.9° | 2.8° |
| C2 | C20 | C19 | H19 | 17.7° | 6.6° |
| C2 | C20 | C19 | H19A | 137.7° | 126.5° |
| C2 | C20 | H20 | H20A | 118.2° | 119.1° |
| C3 | C4 | C5 | C6 | 123.3° | 123.2° |
| C3 | C4 | C5 | H4 | 119.6° | 119.4° |
| C3 | C4 | C6 | H4 | 119.7° | 118.5° |
| C3 | C4 | C6 | O7 | 46.7° | 165.4° |
| C3 | C4 | C6 | C8 | 81.1° | 72.7° |
| C3 | C4 | C5 | H5 | 180.0° | 60.0° |
| C3 | C4 | C5 | H5A | 60.0° | 180.0° |
| C3 | C4 | C5 | H5B | 60.0° | 59.9° |
| C3 | C4 | C6 | H6 | 163.0° | 48.0° |
| C5 | C4 | C6 | H4 | 124.2° | 118.0° |
| C5 | C4 | C6 | O7 | 69.3° | 71.0° |
| C5 | C4 | C6 | C8 | 162.9° | 50.9° |
| C5 | C4 | C3 | H3 | 23.1° | 96.2° |
| C4 | C5 | H5 | H5A | 120.0° | 120.0° |
| C4 | C5 | H5 | H5B | 120.0° | 120.0° |
| C4 | C5 | H5A | H5B | 120.0° | 120.1° |
| C5 | C4 | C6 | H6 | 47.0° | 171.6° |
| C4 | C6 | O7 | C8 | 129.6° | 124.3° |
| C4 | C6 | O7 | H6 | 113.8° | 117.7° |
| C4 | C6 | C8 | H6 | 113.8° | 120.7° |
| C4 | C6 | C8 | O9 | 23.7° | 146.3° |
| C4 | C6 | C8 | C11 | 102.4° | 95.2° |
| C6 | C4 | C3 | H3 | 95.6° | 27.5° |
| C6 | C4 | C5 | H5 | 56.7° | 176.7° |
| C6 | C4 | C5 | H5A | 63.3° | 56.8° |
| C6 | C4 | C5 | H5B | 176.7° | 63.3° |
| C4 | C6 | O7 | HO7 | 180.0° | 180.0° |
| C4 | C6 | C8 | H8 | 142.2° | 26.3° |
| O7 | C6 | C8 | H6 | 116.9° | 117.8° |
| O7 | C6 | C8 | O9 | 153.1° | 24.7° |
| O7 | C6 | C8 | C11 | 26.9° | 143.2° |
| O7 | C6 | C4 | H4 | 166.4° | 46.9° |
| O7 | C6 | C8 | H8 | 88.5° | 95.3° |
| C6 | C8 | O9 | C11 | 124.6° | 120.0° |
| C6 | C8 | O9 | H8 | 120.2° | 122.8° |
| C6 | C8 | C11 | H8 | 119.8° | 124.0° |
| C6 | C8 | O9 | C10 | 153.5° | 150.0° |
| C6 | C8 | C11 | C12 | 166.2° | 165.4° |
| C8 | C6 | C4 | H4 | 38.7° | 168.8° |
| C8 | C6 | O7 | HO7 | 50.4° | 55.7° |
| C6 | C8 | C11 | H11 | 13.7° | 15.3° |
| O9 | C8 | C11 | H8 | 117.9° | 117.0° |
| O9 | C8 | C11 | C12 | 43.9° | 75.7° |
| O9 | C8 | C6 | H6 | 90.1° | 93.1° |
| C8 | O9 | C10 | H10 | 180.0° | 60.0° |
| C8 | O9 | C10 | H10A | 60.0° | 60.0° |
| C8 | O9 | C10 | H10B | 60.0° | 180.0° |
| O9 | C8 | C11 | H11 | 136.0° | 103.6° |
| C11 | C8 | O9 | C10 | 81.9° | 90.0° |
| C8 | C11 | C12 | H11 | 180.0° | 179.3° |
| C8 | C11 | C12 | C13 | 178.3° | 179.5° |
| C11 | C8 | C6 | H6 | 143.8° | 25.5° |
| C8 | C11 | C12 | H12 | 1.7° | 0.1° |
| C10 | O9 | C8 | H8 | 33.3° | 27.2° |
| O9 | C10 | H10 | H10A | 120.0° | 120.0° |
| O9 | C10 | H10 | H10B | 120.0° | 120.0° |
| O9 | C10 | H10A | H10B | 120.0° | 120.0° |
| C11 | C12 | C13 | H12 | 180.0° | 179.6° |
| C11 | C12 | C13 | C14 | 83.2° | 114.7° |
| C12 | C11 | C8 | H8 | 73.9° | 41.3° |
| C11 | C12 | C13 | H13 | 36.8° | 125.3° |
| C11 | C12 | C13 | H13A | 156.8° | 5.0° |
| C12 | C13 | C14 | H13 | 120.0° | 120.1° |
| C12 | C13 | C14 | H13A | 120.0° | 119.7° |
| C12 | C13 | C14 | C15 | 91.1° | 101.1° |
| C13 | C12 | C11 | H11 | 1.7° | 0.2° |
| C12 | C13 | H13 | H13A | 119.8° | 120.2° |
| C12 | C13 | C14 | H14 | 149.0° | 18.9° |
| C12 | C13 | C14 | H14A | 28.9° | 139.2° |
| C13 | C14 | C15 | H14 | 120.0° | 120.0° |
| C13 | C14 | C15 | H14A | 120.0° | 119.6° |
| C13 | C14 | C15 | C16 | 159.2° | 123.0° |
| C14 | C13 | C12 | H12 | 96.8° | 65.7° |
| C14 | C13 | H13 | H13A | 119.9° | 120.1° |
| C13 | C14 | H14 | H14A | 119.1° | 120.1° |
| C13 | C14 | C15 | H15 | 39.3° | 116.9° |
| C13 | C14 | C15 | H15A | 80.7° | 3.1° |
| C14 | C15 | C16 | H15 | 120.0° | 120.1° |
| C14 | C15 | C16 | H15A | 120.0° | 120.0° |
| C14 | C15 | C16 | C17 | 161.7° | 143.3° |
| C15 | C14 | C13 | H13 | 28.9° | 138.8° |
| C15 | C14 | C13 | H13A | 148.9° | 18.6° |
| C15 | C14 | H14 | H14A | 119.1° | 120.2° |
| C14 | C15 | H15 | H15A | 119.5° | 120.0° |
| C14 | C15 | C16 | H16 | 78.3° | 23.5° |
| C14 | C15 | C16 | H16A | 41.7° | 96.4° |
| C15 | C16 | C17 | H16 | 120.0° | 119.9° |
| C15 | C16 | C17 | H16A | 120.0° | 120.5° |
| C15 | C16 | C17 | O18 | 79.4° | 32.1° |
| C15 | C16 | C17 | C19 | 96.3° | 148.2° |
| C16 | C15 | C14 | H14 | 80.8° | 3.0° |
| C16 | C15 | C14 | H14A | 39.3° | 117.4° |
| C16 | C15 | H15 | H15A | 119.5° | 119.7° |
| C15 | C16 | H16 | H16A | 119.8° | 120.3° |
| C16 | C17 | O18 | C19 | 175.8° | 179.7° |
| C16 | C17 | C19 | C20 | 25.3° | 145.6° |
| C17 | C16 | C15 | H15 | 41.7° | 96.6° |
| C17 | C16 | C15 | H15A | 78.3° | 23.3° |
| C17 | C16 | H16 | H16A | 119.8° | 119.8° |
| C16 | C17 | C19 | H19 | 94.7° | 25.3° |
| C16 | C17 | C19 | H19A | 145.3° | 94.2° |
| O18 | C17 | C19 | C20 | 159.0° | 34.7° |
| O18 | C17 | C16 | H16 | 40.6° | 152.0° |
| O18 | C17 | C16 | H16A | 160.6° | 88.4° |
| O18 | C17 | C19 | H19 | 81.0° | 155.0° |
| O18 | C17 | C19 | H19A | 39.0° | 85.5° |
| C17 | C19 | C20 | H19 | 120.0° | 120.2° |
| C17 | C19 | C20 | H19A | 120.0° | 119.9° |
| C19 | C17 | C16 | H16 | 143.7° | 28.3° |
| C19 | C17 | C16 | H16A | 23.8° | 91.3° |
| C17 | C19 | H19 | H19A | 118.9° | 119.4° |
| C17 | C19 | C20 | H20 | 17.7° | 6.8° |
| C17 | C19 | C20 | H20A | 137.7° | 127.0° |
| C20 | C19 | H19 | H19A | 118.9° | 120.0° |
| C19 | C20 | H20 | H20A | 118.2° | 120.1° |
| H1 | C1 | H1A | H1B | 120.0° | 120.1° |
| H3 | C3 | C4 | H4 | 147.2° | 144.9° |
| H4 | C4 | C5 | H5 | 60.4° | 59.4° |
| H4 | C4 | C5 | H5A | 179.6° | 60.6° |
| H4 | C4 | C5 | H5B | 59.6° | 179.3° |
| H4 | C4 | C6 | H6 | 77.2° | 70.5° |
| H5 | C5 | H5A | H5B | 120.0° | 120.0° |
| H6 | C6 | O7 | HO7 | 66.2° | 62.4° |
| H6 | C6 | C8 | H8 | 28.4° | 147.0° |
| H8 | C8 | C11 | H11 | 106.1° | 139.3° |
| H10 | C10 | H10A | H10B | 120.0° | 120.0° |
| H11 | C11 | C12 | H12 | 178.3° | 179.4° |
| H12 | C12 | C13 | H13 | 143.2° | 54.3° |
| H12 | C12 | C13 | H13A | 23.2° | 174.6° |
| H13 | C13 | C14 | H14 | 91.1° | 101.2° |
| H13 | C13 | C14 | H14A | 148.9° | 19.1° |
| H13A | C13 | C14 | H14 | 29.0° | 138.6° |
| H13A | C13 | C14 | H14A | 91.0° | 101.1° |
| H14 | C14 | C15 | H15 | 159.2° | 123.0° |
| H14 | C14 | C15 | H15A | 39.2° | 116.9° |
| H14A | C14 | C15 | H15 | 80.7° | 2.7° |
| H14A | C14 | C15 | H15A | 159.3° | 122.8° |
| H15 | C15 | C16 | H16 | 161.7° | 143.6° |
| H15 | C15 | C16 | H16A | 78.3° | 23.7° |
| H15A | C15 | C16 | H16 | 41.7° | 96.5° |
| H15A | C15 | C16 | H16A | 161.7° | 143.6° |
| H19 | C19 | C20 | H20 | 137.7° | 127.0° |
| H19 | C19 | C20 | H20A | 102.3° | 112.7° |
| H19A | C19 | C20 | H20 | 102.3° | 113.1° |
| H19A | C19 | C20 | H20A | 17.7° | 7.1° |
