OT9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O2 | sing | 1.43Å | 1.40Å | |
| O2 | C3 | sing | 1.36Å | 1.34Å | |
| C3 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.42Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.36Å | Aromatic |
| C7 | C8 | sing | 1.51Å | 1.46Å | |
| C8 | C9 | sing | 1.53Å | 1.56Å | |
| C9 | C10 | sing | 1.53Å | 1.50Å | |
| C10 | C11 | sing | 1.51Å | 1.46Å | |
| C11 | C12 | doub | 1.35Å | 1.38Å | |
| C12 | O13 | sing | 1.35Å | 1.32Å | |
| C12 | C14 | sing | 1.51Å | 1.50Å | |
| C14 | C15 | sing | 1.53Å | 1.56Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| C16 | C17 | sing | 1.51Å | 1.50Å | |
| C17 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.36Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.35Å | Aromatic |
| C17 | C22 | sing | 1.38Å | 1.44Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.41Å | Aromatic |
| C14 | O23 | sing | 1.43Å | 1.47Å | |
| C11 | C24 | sing | 1.41Å | 1.51Å | |
| O23 | C24 | sing | 1.35Å | 1.38Å | |
| C24 | O25 | doub | 1.22Å | 1.26Å | |
| C3 | C26 | sing | 1.39Å | 1.41Å | Aromatic |
| C7 | C26 | doub | 1.38Å | 1.44Å | Aromatic |
| C10 | H38 | sing | 1.09Å | 1.10Å | |
| C10 | H37 | sing | 1.09Å | 1.10Å | |
| C15 | H42 | sing | 1.09Å | 1.10Å | |
| C15 | H41 | sing | 1.09Å | 1.10Å | |
| C16 | H43 | sing | 1.09Å | 1.10Å | |
| C16 | H44 | sing | 1.09Å | 1.10Å | |
| C18 | H45 | sing | 1.08Å | 1.08Å | |
| C19 | H46 | sing | 1.08Å | 1.08Å | |
| C20 | H47 | sing | 1.08Å | 1.08Å | |
| C21 | H48 | sing | 1.08Å | 1.08Å | |
| C22 | H49 | sing | 1.08Å | 1.08Å | |
| C26 | H50 | sing | 1.08Å | 1.08Å | |
| C1 | H29 | sing | 1.09Å | 1.10Å | |
| C1 | H27 | sing | 1.09Å | 1.10Å | |
| C1 | H28 | sing | 1.09Å | 1.10Å | |
| C4 | H30 | sing | 1.08Å | 1.08Å | |
| C5 | H31 | sing | 1.08Å | 1.08Å | |
| C6 | H32 | sing | 1.08Å | 1.08Å | |
| C8 | H33 | sing | 1.09Å | 1.10Å | |
| C8 | H34 | sing | 1.09Å | 1.10Å | |
| C9 | H35 | sing | 1.09Å | 1.10Å | |
| C9 | H36 | sing | 1.09Å | 1.10Å | |
| O13 | H39 | sing | 0.97Å | 0.95Å | |
| C14 | H40 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O2 | C3 | 118.2° | 117.0° |
| O2 | C1 | H29 | 109.5° | 109.5° |
| O2 | C1 | H27 | 109.4° | 109.5° |
| O2 | C1 | H28 | 109.5° | 109.5° |
| O2 | C3 | C4 | 113.8° | 120.0° |
| O2 | C3 | C26 | 122.9° | 120.1° |
| C3 | C4 | C5 | 119.8° | 119.9° |
| C4 | C3 | C26 | 123.2° | 119.9° |
| C3 | C4 | H30 | 120.1° | 120.0° |
| C4 | C5 | C6 | 115.7° | 120.0° |
| C5 | C4 | H30 | 120.1° | 120.0° |
| C4 | C5 | H31 | 122.2° | 120.0° |
| C5 | C6 | C7 | 127.6° | 120.1° |
| C6 | C5 | H31 | 122.1° | 120.0° |
| C5 | C6 | H32 | 116.2° | 119.9° |
| C6 | C7 | C8 | 120.6° | 120.0° |
| C6 | C7 | C26 | 114.9° | 120.1° |
| C7 | C6 | H32 | 116.2° | 120.0° |
| C7 | C8 | C9 | 117.1° | 109.5° |
| C8 | C7 | C26 | 124.5° | 120.0° |
| C7 | C8 | H33 | 107.5° | 109.5° |
| C7 | C8 | H34 | 107.6° | 109.4° |
| C8 | C9 | C10 | 114.9° | 109.4° |
| C9 | C8 | H33 | 107.5° | 109.5° |
| C9 | C8 | H34 | 107.5° | 109.5° |
| C8 | C9 | H35 | 108.1° | 109.4° |
| C8 | C9 | H36 | 108.1° | 109.5° |
| C9 | C10 | C11 | 113.3° | 109.5° |
| C9 | C10 | H38 | 108.5° | 109.5° |
| C9 | C10 | H37 | 108.5° | 109.5° |
| C10 | C9 | H35 | 108.1° | 109.4° |
| C10 | C9 | H36 | 108.1° | 109.5° |
| C10 | C11 | C12 | 128.3° | 125.1° |
| C10 | C11 | C24 | 126.8° | 125.2° |
| C11 | C10 | H38 | 108.5° | 109.4° |
| C11 | C10 | H37 | 108.5° | 109.5° |
| C11 | C12 | O13 | 126.6° | 126.9° |
| C11 | C12 | C14 | 110.5° | 106.2° |
| C12 | C11 | C24 | 104.9° | 109.7° |
| O13 | C12 | C14 | 122.7° | 126.9° |
| C12 | O13 | H39 | 109.5° | 116.9° |
| C12 | C14 | C15 | 109.1° | 110.3° |
| C12 | C14 | O23 | 105.4° | 105.4° |
| C12 | C14 | H40 | 110.0° | 110.3° |
| C14 | C15 | C16 | 109.3° | 109.5° |
| C15 | C14 | O23 | 112.7° | 110.4° |
| C14 | C15 | H42 | 109.5° | 109.4° |
| C14 | C15 | H41 | 109.5° | 109.5° |
| C15 | C14 | H40 | 109.2° | 110.2° |
| C15 | C16 | C17 | 111.8° | 109.4° |
| C16 | C15 | H42 | 109.5° | 109.5° |
| C16 | C15 | H41 | 109.5° | 109.4° |
| C15 | C16 | H43 | 108.9° | 109.4° |
| C15 | C16 | H44 | 108.9° | 109.5° |
| C16 | C17 | C18 | 120.7° | 120.0° |
| C16 | C17 | C22 | 122.7° | 120.0° |
| C17 | C16 | H43 | 108.9° | 109.5° |
| C17 | C16 | H44 | 108.9° | 109.5° |
| C17 | C18 | C19 | 118.9° | 120.0° |
| C18 | C17 | C22 | 116.3° | 120.0° |
| C17 | C18 | H45 | 120.6° | 120.1° |
| C18 | C19 | C20 | 123.8° | 120.0° |
| C19 | C18 | H45 | 120.6° | 119.9° |
| C18 | C19 | H46 | 118.1° | 120.0° |
| C19 | C20 | C21 | 119.9° | 120.0° |
| C20 | C19 | H46 | 118.1° | 120.0° |
| C19 | C20 | H47 | 120.1° | 120.0° |
| C20 | C21 | C22 | 118.8° | 120.0° |
| C21 | C20 | H47 | 120.0° | 120.0° |
| C20 | C21 | H48 | 120.6° | 120.0° |
| C17 | C22 | C21 | 122.0° | 120.0° |
| C17 | C22 | H49 | 119.0° | 120.0° |
| C22 | C21 | H48 | 120.6° | 120.0° |
| C21 | C22 | H49 | 119.0° | 120.0° |
| C14 | O23 | C24 | 107.6° | 107.8° |
| O23 | C14 | H40 | 110.4° | 110.2° |
| C11 | C24 | O23 | 111.1° | 110.9° |
| C11 | C24 | O25 | 128.0° | 124.5° |
| O23 | C24 | O25 | 118.1° | 124.5° |
| C3 | C26 | C7 | 118.7° | 119.9° |
| C3 | C26 | H50 | 120.7° | 120.0° |
| C7 | C26 | H50 | 120.7° | 120.0° |
| H38 | C10 | H37 | 109.5° | 109.5° |
| H42 | C15 | H41 | 109.5° | 109.5° |
| H43 | C16 | H44 | 109.5° | 109.5° |
| H29 | C1 | H27 | 109.5° | 109.5° |
| H29 | C1 | H28 | 109.4° | 109.5° |
| H27 | C1 | H28 | 109.5° | 109.4° |
| H33 | C8 | H34 | 109.5° | 109.5° |
| H35 | C9 | H36 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | O2 | C3 | C4 | 176.0° | 0.0° |
| C1 | O2 | C3 | C26 | 1.0° | 180.0° |
| O2 | C1 | H29 | H27 | 120.0° | 120.0° |
| O2 | C1 | H29 | H28 | 120.0° | 120.0° |
| O2 | C1 | H27 | H28 | 120.0° | 120.0° |
| O2 | C3 | C4 | C26 | 177.0° | 180.0° |
| O2 | C3 | C4 | C5 | 178.5° | 180.0° |
| O2 | C3 | C26 | C7 | 178.2° | 179.8° |
| O2 | C3 | C26 | H50 | 1.8° | 0.0° |
| C3 | O2 | C1 | H29 | 180.0° | 180.0° |
| C3 | O2 | C1 | H27 | 60.0° | 59.9° |
| C3 | O2 | C1 | H28 | 60.0° | 60.0° |
| O2 | C3 | C4 | H30 | 1.5° | 0.0° |
| C3 | C4 | C5 | H30 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 4.1° | 0.0° |
| C4 | C3 | C26 | C7 | 1.4° | 0.3° |
| C4 | C3 | C26 | H50 | 178.6° | 179.9° |
| C3 | C4 | C5 | H31 | 175.9° | 180.0° |
| C4 | C5 | C6 | H31 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 1.1° | 0.2° |
| C5 | C4 | C3 | C26 | 4.5° | 0.0° |
| C4 | C5 | C6 | H32 | 178.9° | 179.9° |
| C5 | C6 | C7 | H32 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 178.0° | 180.0° |
| C5 | C6 | C7 | C26 | 1.8° | 0.5° |
| C6 | C5 | C4 | H30 | 175.9° | 180.0° |
| C6 | C7 | C8 | C26 | 179.8° | 179.5° |
| C6 | C7 | C8 | C9 | 82.2° | 89.9° |
| C6 | C7 | C26 | C3 | 1.6° | 0.5° |
| C6 | C7 | C26 | H50 | 178.4° | 179.7° |
| C7 | C6 | C5 | H31 | 178.9° | 179.8° |
| C6 | C7 | C8 | H33 | 38.9° | 150.0° |
| C6 | C7 | C8 | H34 | 156.7° | 30.1° |
| C7 | C8 | C9 | H33 | 121.1° | 120.0° |
| C7 | C8 | C9 | H34 | 121.1° | 120.0° |
| C7 | C8 | C9 | C10 | 173.0° | 180.0° |
| C8 | C7 | C26 | C3 | 178.2° | 180.0° |
| C8 | C7 | C26 | H50 | 1.8° | 0.2° |
| C8 | C7 | C6 | H32 | 2.0° | 0.1° |
| C7 | C8 | H33 | H34 | 116.6° | 120.0° |
| C7 | C8 | C9 | H35 | 66.3° | 60.1° |
| C7 | C8 | C9 | H36 | 52.2° | 60.0° |
| C8 | C9 | C10 | H35 | 120.8° | 119.9° |
| C8 | C9 | C10 | H36 | 120.8° | 120.0° |
| C8 | C9 | C10 | C11 | 57.4° | 180.0° |
| C9 | C8 | C7 | C26 | 97.6° | 90.5° |
| C8 | C9 | C10 | H38 | 63.2° | 60.1° |
| C8 | C9 | C10 | H37 | 177.9° | 60.0° |
| C9 | C8 | H33 | H34 | 116.5° | 120.0° |
| C8 | C9 | H35 | H36 | 117.5° | 120.0° |
| C9 | C10 | C11 | H38 | 120.6° | 119.9° |
| C9 | C10 | C11 | H37 | 120.5° | 120.1° |
| C9 | C10 | C11 | C12 | 85.8° | 95.0° |
| C9 | C10 | C11 | C24 | 96.2° | 84.6° |
| C9 | C10 | H38 | H37 | 118.3° | 120.1° |
| C10 | C9 | C8 | H33 | 51.9° | 59.9° |
| C10 | C9 | C8 | H34 | 65.9° | 60.1° |
| C10 | C9 | H35 | H36 | 117.5° | 120.1° |
| C10 | C11 | C12 | C24 | 178.3° | 179.7° |
| C10 | C11 | C12 | O13 | 0.9° | 0.1° |
| C10 | C11 | C12 | C14 | 175.7° | 179.9° |
| C10 | C11 | C24 | O23 | 173.9° | 179.9° |
| C10 | C11 | C24 | O25 | 13.5° | 0.0° |
| C11 | C10 | H38 | H37 | 118.2° | 120.0° |
| C11 | C10 | C9 | H35 | 178.2° | 60.1° |
| C11 | C10 | C9 | H36 | 63.4° | 60.0° |
| C11 | C12 | O13 | C14 | 174.2° | 180.0° |
| C11 | C12 | C14 | C15 | 118.6° | 119.0° |
| C11 | C12 | C14 | O23 | 2.6° | 0.2° |
| C12 | C11 | C24 | O23 | 7.7° | 0.2° |
| C12 | C11 | C24 | O25 | 168.2° | 179.8° |
| C12 | C11 | C10 | H38 | 153.6° | 145.0° |
| C12 | C11 | C10 | H37 | 34.7° | 25.0° |
| C11 | C12 | O13 | H39 | 180.0° | 0.0° |
| C11 | C12 | C14 | H40 | 121.6° | 119.1° |
| O13 | C12 | C14 | C15 | 56.4° | 61.0° |
| O13 | C12 | C14 | O23 | 177.6° | 179.9° |
| O13 | C12 | C11 | C24 | 179.2° | 179.8° |
| O13 | C12 | C14 | H40 | 63.3° | 60.9° |
| C12 | C14 | C15 | O23 | 116.7° | 116.0° |
| C12 | C14 | C15 | H40 | 120.3° | 122.0° |
| C12 | C14 | C15 | C16 | 59.7° | 175.0° |
| C12 | C14 | O23 | H40 | 118.8° | 119.0° |
| C14 | C12 | C11 | C24 | 6.0° | 0.2° |
| C12 | C14 | O23 | C24 | 2.3° | 0.0° |
| C12 | C14 | C15 | H42 | 179.6° | 65.0° |
| C12 | C14 | C15 | H41 | 60.3° | 55.0° |
| C14 | C12 | O13 | H39 | 5.8° | 180.0° |
| C14 | C15 | C16 | H42 | 120.0° | 120.0° |
| C14 | C15 | C16 | H41 | 120.0° | 120.0° |
| C14 | C15 | C16 | C17 | 179.6° | 180.0° |
| C15 | C14 | O23 | H40 | 122.3° | 122.0° |
| C15 | C14 | O23 | C24 | 121.2° | 119.0° |
| C14 | C15 | H42 | H41 | 120.0° | 120.0° |
| C14 | C15 | C16 | H43 | 59.2° | 60.0° |
| C14 | C15 | C16 | H44 | 60.1° | 60.0° |
| C15 | C16 | C17 | H43 | 120.3° | 119.9° |
| C15 | C16 | C17 | H44 | 120.4° | 120.0° |
| C15 | C16 | C17 | C18 | 117.6° | 90.0° |
| C15 | C16 | C17 | C22 | 67.7° | 90.3° |
| C16 | C15 | C14 | O23 | 57.0° | 69.0° |
| C16 | C15 | H42 | H41 | 120.1° | 120.0° |
| C15 | C16 | H43 | H44 | 119.0° | 120.0° |
| C16 | C15 | C14 | H40 | 179.9° | 53.0° |
| C16 | C17 | C18 | C22 | 175.0° | 179.7° |
| C16 | C17 | C18 | C19 | 179.6° | 179.9° |
| C16 | C17 | C22 | C21 | 177.9° | 179.8° |
| C17 | C16 | C15 | H42 | 60.5° | 60.0° |
| C17 | C16 | C15 | H41 | 59.6° | 60.0° |
| C17 | C16 | H43 | H44 | 118.9° | 120.1° |
| C16 | C17 | C18 | H45 | 0.4° | 0.1° |
| C16 | C17 | C22 | H49 | 2.1° | 0.1° |
| C17 | C18 | C19 | H45 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 4.9° | 0.0° |
| C18 | C17 | C22 | C21 | 3.1° | 0.5° |
| C18 | C17 | C16 | H43 | 2.7° | 29.9° |
| C18 | C17 | C16 | H44 | 122.0° | 150.0° |
| C17 | C18 | C19 | H46 | 175.2° | 179.9° |
| C18 | C17 | C22 | H49 | 176.9° | 179.7° |
| C18 | C19 | C20 | H46 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 1.4° | 0.0° |
| C19 | C18 | C17 | C22 | 5.4° | 0.3° |
| C18 | C19 | C20 | H47 | 178.6° | 179.9° |
| C19 | C20 | C21 | H47 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 1.2° | 0.2° |
| C20 | C19 | C18 | H45 | 175.1° | 180.0° |
| C19 | C20 | C21 | H48 | 178.8° | 180.0° |
| C20 | C21 | C22 | C17 | 0.3° | 0.5° |
| C20 | C21 | C22 | H48 | 180.0° | 179.8° |
| C21 | C20 | C19 | H46 | 178.6° | 180.0° |
| C20 | C21 | C22 | H49 | 179.7° | 179.8° |
| C17 | C22 | C21 | H49 | 180.0° | 179.7° |
| C22 | C17 | C16 | H43 | 171.9° | 149.7° |
| C22 | C17 | C16 | H44 | 52.6° | 29.7° |
| C22 | C17 | C18 | H45 | 174.6° | 179.7° |
| C17 | C22 | C21 | H48 | 179.7° | 179.7° |
| C22 | C21 | C20 | H47 | 178.8° | 179.8° |
| C14 | O23 | C24 | C11 | 6.1° | 0.1° |
| C14 | O23 | C24 | O25 | 168.7° | 179.9° |
| O23 | C14 | C15 | H42 | 62.9° | 51.1° |
| O23 | C14 | C15 | H41 | 177.0° | 171.1° |
| C11 | C24 | O23 | O25 | 162.6° | 180.0° |
| C24 | C11 | C10 | H38 | 24.4° | 35.3° |
| C24 | C11 | C10 | H37 | 143.3° | 155.3° |
| C24 | O23 | C14 | H40 | 116.4° | 119.0° |
| C3 | C26 | C7 | H50 | 180.0° | 179.8° |
| C26 | C3 | C4 | H30 | 175.5° | 180.0° |
| C26 | C7 | C6 | H32 | 178.2° | 179.7° |
| C26 | C7 | C8 | H33 | 141.3° | 29.5° |
| C26 | C7 | C8 | H34 | 23.4° | 149.5° |
| H38 | C10 | C9 | H35 | 57.6° | 180.0° |
| H38 | C10 | C9 | H36 | 176.0° | 59.9° |
| H37 | C10 | C9 | H35 | 61.3° | 60.0° |
| H37 | C10 | C9 | H36 | 57.1° | 180.0° |
| H42 | C15 | C16 | H43 | 179.2° | 59.9° |
| H42 | C15 | C16 | H44 | 59.9° | 180.0° |
| H42 | C15 | C14 | H40 | 60.1° | 173.1° |
| H41 | C15 | C16 | H43 | 60.7° | 180.0° |
| H41 | C15 | C16 | H44 | 180.0° | 60.0° |
| H41 | C15 | C14 | H40 | 60.0° | 66.9° |
| H45 | C18 | C19 | H46 | 4.9° | 0.1° |
| H46 | C19 | C20 | H47 | 1.3° | 0.0° |
| H47 | C20 | C21 | H48 | 1.2° | 0.0° |
| H48 | C21 | C22 | H49 | 0.3° | 0.0° |
| H29 | C1 | H27 | H28 | 120.0° | 120.0° |
| H30 | C4 | C5 | H31 | 4.1° | 0.0° |
| H31 | C5 | C6 | H32 | 1.1° | 0.1° |
| H33 | C8 | C9 | H35 | 172.7° | 60.0° |
| H33 | C8 | C9 | H36 | 68.9° | 180.0° |
| H34 | C8 | C9 | H35 | 54.8° | 180.0° |
| H34 | C8 | C9 | H36 | 173.3° | 60.0° |
