OCR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| C5 | C6 | sing | 1.51Å | 1.55Å | |
| C6 | O7 | doub | 1.21Å | 1.25Å | |
| C6 | C8 | sing | 1.41Å | 1.53Å | |
| C8 | C9 | doub | 1.36Å | 1.54Å | |
| C9 | C11 | sing | 1.46Å | 1.57Å | |
| C11 | C12 | doub | 1.34Å | 1.44Å | |
| C12 | C13 | sing | 1.51Å | 1.43Å | |
| C13 | C14 | sing | 1.51Å | 1.41Å | |
| C14 | C15 | doub | 1.31Å | 1.40Å | |
| C15 | C16 | sing | 1.51Å | 1.39Å | |
| C16 | C17 | sing | 1.51Å | 1.40Å | |
| C17 | C18 | doub | 1.31Å | 1.40Å | |
| C18 | C19 | sing | 1.51Å | 1.39Å | |
| C19 | C20 | sing | 1.53Å | 1.54Å | |
| C20 | C21 | sing | 1.53Å | 1.54Å | |
| C21 | C22 | sing | 1.51Å | 1.54Å | |
| C22 | O23 | sing | 1.34Å | 1.27Å | |
| C22 | O24 | doub | 1.21Å | 1.26Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| 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 | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| 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 | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å | |
| O23 | HO23 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 110.0° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C2 | C1 | H1A | 109.5° | 109.5° |
| C2 | C1 | H1B | 109.5° | 109.4° |
| C1 | C2 | H2 | 109.3° | 109.5° |
| C1 | C2 | H2A | 109.2° | 109.4° |
| C2 | C3 | C4 | 111.2° | 109.5° |
| C3 | C2 | H2 | 109.3° | 109.4° |
| C3 | C2 | H2A | 109.2° | 109.5° |
| C2 | C3 | H3 | 108.9° | 109.5° |
| C2 | C3 | H3A | 108.5° | 109.5° |
| C3 | C4 | C5 | 109.9° | 109.5° |
| C4 | C3 | H3 | 108.9° | 109.5° |
| C4 | C3 | H3A | 108.5° | 109.5° |
| C3 | C4 | H4 | 109.4° | 109.5° |
| C3 | C4 | H4A | 109.2° | 109.5° |
| C4 | C5 | C6 | 113.0° | 109.5° |
| C5 | C4 | H4 | 109.3° | 109.4° |
| C5 | C4 | H4A | 109.2° | 109.4° |
| C4 | C5 | H5 | 108.3° | 109.5° |
| C4 | C5 | H5A | 107.5° | 109.5° |
| C5 | C6 | O7 | 121.3° | 120.0° |
| C5 | C6 | C8 | 119.2° | 120.0° |
| C6 | C5 | H5 | 108.3° | 109.4° |
| C6 | C5 | H5A | 107.5° | 109.5° |
| O7 | C6 | C8 | 119.5° | 120.0° |
| C6 | C8 | C9 | 111.4° | 120.0° |
| C6 | C8 | H8 | 124.3° | 120.0° |
| C8 | C9 | C11 | 110.8° | 120.0° |
| C9 | C8 | H8 | 124.3° | 120.0° |
| C8 | C9 | H9 | 124.6° | 120.0° |
| C9 | C11 | C12 | 128.6° | 120.0° |
| C11 | C9 | H9 | 124.6° | 120.1° |
| C9 | C11 | H11 | 115.7° | 120.0° |
| C11 | C12 | C13 | 129.6° | 120.0° |
| C12 | C11 | H11 | 115.7° | 120.0° |
| C11 | C12 | H12 | 115.2° | 120.0° |
| C12 | C13 | C14 | 115.1° | 109.5° |
| C13 | C12 | H12 | 115.2° | 120.0° |
| C12 | C13 | H13 | 107.6° | 109.5° |
| C12 | C13 | H13A | 106.4° | 109.5° |
| C13 | C14 | C15 | 117.9° | 120.0° |
| C14 | C13 | H13 | 107.7° | 109.4° |
| C14 | C13 | H13A | 106.4° | 109.5° |
| C13 | C14 | H14 | 121.1° | 120.0° |
| C14 | C15 | C16 | 121.8° | 120.0° |
| C15 | C14 | H14 | 121.0° | 120.0° |
| C14 | C15 | H15 | 119.1° | 120.0° |
| C15 | C16 | C17 | 110.6° | 109.5° |
| C16 | C15 | H15 | 119.1° | 120.0° |
| C15 | C16 | H16 | 109.1° | 109.5° |
| C15 | C16 | H16A | 108.8° | 109.5° |
| C16 | C17 | C18 | 120.8° | 120.0° |
| C17 | C16 | H16 | 109.1° | 109.4° |
| C17 | C16 | H16A | 108.8° | 109.5° |
| C16 | C17 | H17 | 119.6° | 120.0° |
| C17 | C18 | C19 | 119.5° | 120.0° |
| C18 | C17 | H17 | 119.6° | 120.0° |
| C17 | C18 | H18 | 120.3° | 120.0° |
| C18 | C19 | C20 | 112.3° | 109.5° |
| C19 | C18 | H18 | 120.2° | 120.0° |
| C18 | C19 | H19 | 108.5° | 109.5° |
| C18 | C19 | H19A | 107.9° | 109.5° |
| C19 | C20 | C21 | 109.5° | 109.5° |
| C20 | C19 | H19 | 108.5° | 109.4° |
| C20 | C19 | H19A | 107.9° | 109.5° |
| C19 | C20 | H20 | 109.4° | 109.5° |
| C19 | C20 | H20A | 109.4° | 109.5° |
| C20 | C21 | C22 | 112.2° | 109.5° |
| C21 | C20 | H20 | 109.5° | 109.5° |
| C21 | C20 | H20A | 109.5° | 109.5° |
| C20 | C21 | H21 | 108.6° | 109.5° |
| C20 | C21 | H21A | 107.9° | 109.5° |
| C21 | C22 | O23 | 117.1° | 120.0° |
| C21 | C22 | O24 | 117.3° | 120.0° |
| C22 | C21 | H21 | 108.6° | 109.5° |
| C22 | C21 | H21A | 107.9° | 109.5° |
| O23 | C22 | O24 | 125.6° | 120.0° |
| C22 | O23 | HO23 | 109.5° | 117.0° |
| H1 | C1 | H1A | 109.5° | 109.4° |
| H1 | C1 | H1B | 109.5° | 109.5° |
| H1A | C1 | H1B | 109.5° | 109.5° |
| H2 | C2 | H2A | 109.9° | 109.5° |
| H3 | C3 | H3A | 110.9° | 109.5° |
| H4 | C4 | H4A | 109.8° | 109.5° |
| H5 | C5 | H5A | 112.3° | 109.5° |
| H13 | C13 | H13A | 114.0° | 109.5° |
| H16 | C16 | H16A | 110.4° | 109.4° |
| H19 | C19 | H19A | 111.7° | 109.5° |
| H20 | C20 | H20A | 109.5° | 109.5° |
| H21 | C21 | H21A | 111.7° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H2 | 120.0° | 120.0° |
| C1 | C2 | C3 | H2A | 119.8° | 120.0° |
| C1 | C2 | C3 | C4 | 152.7° | 180.0° |
| C2 | C1 | H1 | H1A | 120.0° | 120.0° |
| C2 | C1 | H1 | H1B | 120.0° | 120.0° |
| C2 | C1 | H1A | H1B | 120.0° | 120.0° |
| C1 | C2 | H2 | H2A | 119.8° | 120.0° |
| C1 | C2 | C3 | H3 | 87.3° | 60.0° |
| C1 | C2 | C3 | H3A | 33.5° | 60.0° |
| C2 | C3 | C4 | H3 | 120.0° | 120.0° |
| C2 | C3 | C4 | H3A | 119.3° | 120.0° |
| C2 | C3 | C4 | C5 | 176.3° | 180.0° |
| C3 | C2 | C1 | H1 | 141.3° | 60.0° |
| C3 | C2 | C1 | H1A | 21.3° | 60.0° |
| C3 | C2 | C1 | H1B | 98.7° | 180.0° |
| C3 | C2 | H2 | H2A | 119.8° | 120.0° |
| C2 | C3 | H3 | H3A | 119.3° | 120.0° |
| C2 | C3 | C4 | H4 | 63.7° | 60.0° |
| C2 | C3 | C4 | H4A | 56.5° | 60.0° |
| C3 | C4 | C5 | H4 | 120.0° | 120.0° |
| C3 | C4 | C5 | H4A | 119.8° | 120.0° |
| C3 | C4 | C5 | C6 | 150.4° | 180.0° |
| C4 | C3 | C2 | H2 | 32.8° | 60.0° |
| C4 | C3 | C2 | H2A | 87.5° | 60.0° |
| C4 | C3 | H3 | H3A | 119.3° | 120.0° |
| C3 | C4 | H4 | H4A | 119.8° | 120.0° |
| C3 | C4 | C5 | H5 | 30.3° | 60.0° |
| C3 | C4 | C5 | H5A | 91.2° | 60.0° |
| C4 | C5 | C6 | H5 | 120.0° | 120.0° |
| C4 | C5 | C6 | H5A | 118.5° | 120.0° |
| C4 | C5 | C6 | O7 | 83.3° | 0.0° |
| C4 | C5 | C6 | C8 | 96.8° | 180.0° |
| C5 | C4 | C3 | H3 | 56.3° | 60.0° |
| C5 | C4 | C3 | H3A | 64.4° | 60.0° |
| C5 | C4 | H4 | H4A | 119.8° | 120.0° |
| C4 | C5 | H5 | H5A | 118.5° | 120.1° |
| C5 | C6 | O7 | C8 | 179.9° | 180.0° |
| C5 | C6 | C8 | C9 | 97.0° | 179.9° |
| C6 | C5 | C4 | H4 | 89.6° | 60.0° |
| C6 | C5 | C4 | H4A | 30.5° | 60.0° |
| C6 | C5 | H5 | H5A | 118.5° | 120.0° |
| C5 | C6 | C8 | H8 | 83.0° | 0.0° |
| O7 | C6 | C8 | C9 | 83.1° | 0.0° |
| O7 | C6 | C5 | H5 | 36.7° | 120.0° |
| O7 | C6 | C5 | H5A | 158.2° | 120.0° |
| O7 | C6 | C8 | H8 | 96.9° | 179.9° |
| C6 | C8 | C9 | H8 | 180.0° | 179.9° |
| C6 | C8 | C9 | C11 | 172.3° | 180.0° |
| C8 | C6 | C5 | H5 | 143.2° | 60.0° |
| C8 | C6 | C5 | H5A | 21.6° | 60.0° |
| C6 | C8 | C9 | H9 | 7.7° | 0.0° |
| C8 | C9 | C11 | H9 | 180.0° | 180.0° |
| C8 | C9 | C11 | C12 | 120.5° | 175.3° |
| C8 | C9 | C11 | H11 | 59.6° | 4.8° |
| C9 | C11 | C12 | H11 | 180.0° | 179.9° |
| C9 | C11 | C12 | C13 | 0.8° | 6.1° |
| C11 | C9 | C8 | H8 | 7.7° | 0.1° |
| C9 | C11 | C12 | H12 | 179.2° | 173.9° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 45.8° | 126.1° |
| C12 | C11 | C9 | H9 | 59.5° | 4.7° |
| C11 | C12 | C13 | H13 | 74.2° | 114.0° |
| C11 | C12 | C13 | H13A | 163.3° | 6.0° |
| C12 | C13 | C14 | H13 | 120.0° | 120.0° |
| C12 | C13 | C14 | H13A | 117.5° | 120.0° |
| C12 | C13 | C14 | C15 | 118.2° | 125.0° |
| C13 | C12 | C11 | H11 | 179.3° | 173.8° |
| C12 | C13 | H13 | H13A | 117.7° | 120.0° |
| C12 | C13 | C14 | H14 | 61.8° | 55.0° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 179.8° | 179.9° |
| C14 | C13 | C12 | H12 | 134.2° | 53.9° |
| C14 | C13 | H13 | H13A | 117.7° | 120.0° |
| C13 | C14 | C15 | H15 | 0.2° | 0.0° |
| C14 | C15 | C16 | H15 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 118.6° | 125.0° |
| C15 | C14 | C13 | H13 | 1.8° | 5.0° |
| C15 | C14 | C13 | H13A | 124.4° | 115.0° |
| C14 | C15 | C16 | H16 | 1.5° | 115.0° |
| C14 | C15 | C16 | H16A | 121.9° | 5.0° |
| C15 | C16 | C17 | H16 | 120.0° | 120.0° |
| C15 | C16 | C17 | H16A | 119.5° | 120.0° |
| C15 | C16 | C17 | C18 | 98.1° | 125.0° |
| C16 | C15 | C14 | H14 | 0.2° | 0.0° |
| C15 | C16 | H16 | H16A | 119.5° | 120.0° |
| C15 | C16 | C17 | H17 | 81.9° | 55.0° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 179.7° | 180.0° |
| C17 | C16 | C15 | H15 | 61.4° | 55.1° |
| C17 | C16 | H16 | H16A | 119.5° | 120.0° |
| C16 | C17 | C18 | H18 | 0.3° | 0.0° |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 166.9° | 125.0° |
| C18 | C17 | C16 | H16 | 141.9° | 5.0° |
| C18 | C17 | C16 | H16A | 21.4° | 115.0° |
| C17 | C18 | C19 | H19 | 73.1° | 115.0° |
| C17 | C18 | C19 | H19A | 48.2° | 5.0° |
| C18 | C19 | C20 | H19 | 120.0° | 120.0° |
| C18 | C19 | C20 | H19A | 118.8° | 120.0° |
| C18 | C19 | C20 | C21 | 166.2° | 180.0° |
| C19 | C18 | C17 | H17 | 0.3° | 0.0° |
| C18 | C19 | H19 | H19A | 118.8° | 120.0° |
| C18 | C19 | C20 | H20 | 46.2° | 60.0° |
| C18 | C19 | C20 | H20A | 73.8° | 60.0° |
| C19 | C20 | C21 | H20 | 120.0° | 120.0° |
| C19 | C20 | C21 | H20A | 120.0° | 120.0° |
| C19 | C20 | C21 | C22 | 154.5° | 180.0° |
| C20 | C19 | C18 | H18 | 13.1° | 55.0° |
| C20 | C19 | H19 | H19A | 118.8° | 120.0° |
| C19 | C20 | H20 | H20A | 120.0° | 120.0° |
| C19 | C20 | C21 | H21 | 85.5° | 60.0° |
| C19 | C20 | C21 | H21A | 35.7° | 60.0° |
| C20 | C21 | C22 | H21 | 120.0° | 120.0° |
| C20 | C21 | C22 | H21A | 118.8° | 120.0° |
| C20 | C21 | C22 | O23 | 125.6° | 180.0° |
| C20 | C21 | C22 | O24 | 55.1° | 0.0° |
| C21 | C20 | C19 | H19 | 73.8° | 60.0° |
| C21 | C20 | C19 | H19A | 47.4° | 60.0° |
| C21 | C20 | H20 | H20A | 120.0° | 120.0° |
| C20 | C21 | H21 | H21A | 118.9° | 120.0° |
| C21 | C22 | O23 | O24 | 179.2° | 180.0° |
| C22 | C21 | C20 | H20 | 34.6° | 60.0° |
| C22 | C21 | C20 | H20A | 85.5° | 60.0° |
| C22 | C21 | H21 | H21A | 118.9° | 120.0° |
| C21 | C22 | O23 | HO23 | 179.2° | 180.0° |
| O23 | C22 | C21 | H21 | 114.4° | 60.0° |
| O23 | C22 | C21 | H21A | 6.8° | 60.0° |
| O24 | C22 | C21 | H21 | 64.8° | 120.0° |
| O24 | C22 | C21 | H21A | 174.0° | 120.0° |
| O24 | C22 | O23 | HO23 | 0.0° | 0.0° |
| H1 | C1 | H1A | H1B | 120.0° | 120.0° |
| H1 | C1 | C2 | H2 | 21.3° | 60.0° |
| H1 | C1 | C2 | H2A | 98.9° | 180.0° |
| H1A | C1 | C2 | H2 | 98.7° | 179.9° |
| H1A | C1 | C2 | H2A | 141.1° | 60.1° |
| H1B | C1 | C2 | H2 | 141.3° | 60.0° |
| H1B | C1 | C2 | H2A | 21.1° | 60.0° |
| H2 | C2 | C3 | H3 | 152.8° | 180.0° |
| H2 | C2 | C3 | H3A | 86.5° | 60.0° |
| H2A | C2 | C3 | H3 | 32.5° | 60.0° |
| H2A | C2 | C3 | H3A | 153.3° | 180.0° |
| H3 | C3 | C4 | H4 | 176.3° | 180.0° |
| H3 | C3 | C4 | H4A | 63.5° | 59.9° |
| H3A | C3 | C4 | H4 | 55.6° | 60.0° |
| H3A | C3 | C4 | H4A | 175.8° | 179.9° |
| H4 | C4 | C5 | H5 | 150.4° | 180.0° |
| H4 | C4 | C5 | H5A | 28.8° | 60.0° |
| H4A | C4 | C5 | H5 | 89.5° | 59.9° |
| H4A | C4 | C5 | H5A | 149.0° | 180.0° |
| H8 | C8 | C9 | H9 | 172.3° | 180.0° |
| H9 | C9 | C11 | H11 | 120.4° | 175.2° |
| H11 | C11 | C12 | H12 | 0.8° | 6.2° |
| H12 | C12 | C13 | H13 | 105.8° | 66.0° |
| H12 | C12 | C13 | H13A | 16.7° | 173.9° |
| H13 | C13 | C14 | H14 | 178.2° | 175.0° |
| H13A | C13 | C14 | H14 | 55.7° | 65.0° |
| H14 | C14 | C15 | H15 | 179.8° | 179.9° |
| H15 | C15 | C16 | H16 | 178.5° | 64.9° |
| H15 | C15 | C16 | H16A | 58.1° | 175.1° |
| H16 | C16 | C17 | H17 | 38.1° | 175.0° |
| H16A | C16 | C17 | H17 | 158.6° | 65.1° |
| H17 | C17 | C18 | H18 | 179.7° | NaN° |
| H18 | C18 | C19 | H19 | 106.9° | 65.0° |
| H18 | C18 | C19 | H19A | 131.8° | 175.0° |
| H19 | C19 | C20 | H20 | 166.2° | 180.0° |
| H19 | C19 | C20 | H20A | 46.2° | 60.0° |
| H19A | C19 | C20 | H20 | 72.6° | 60.0° |
| H19A | C19 | C20 | H20A | 167.4° | 180.0° |
| H20 | C20 | C21 | H21 | 154.6° | 180.0° |
| H20 | C20 | C21 | H21A | 84.3° | 60.0° |
| H20A | C20 | C21 | H21 | 34.5° | 60.0° |
| H20A | C20 | C21 | H21A | 155.7° | 180.0° |
