Y9F
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | doub | 1.21Å | 1.22Å | |
| C2 | N3 | sing | 1.35Å | 1.34Å | |
| C2 | C7 | sing | 1.51Å | 1.50Å | |
| N3 | N4 | sing | 1.40Å | 1.36Å | |
| N4 | C5 | doub | 1.28Å | 1.28Å | |
| C5 | C6 | sing | 1.50Å | 1.50Å | |
| C5 | C8 | sing | 1.51Å | 1.51Å | |
| C6 | C7 | sing | 1.53Å | 1.48Å | |
| C8 | O9 | sing | 1.43Å | 1.45Å | |
| O9 | C10 | sing | 1.36Å | 1.37Å | |
| C10 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.51Å | 1.50Å | |
| C12 | C14 | doub | 1.40Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.43Å | 1.44Å | |
| C14 | C17 | sing | 1.40Å | 1.39Å | Aromatic |
| C15 | N16 | trip | 1.14Å | 1.15Å | |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.51Å | 1.55Å | |
| C19 | C20 | sing | 1.53Å | 1.53Å | |
| C19 | C21 | sing | 1.53Å | 1.54Å | |
| C19 | C22 | sing | 1.53Å | 1.54Å | |
| C11 | H30 | sing | 1.08Å | 1.08Å | |
| C13 | H33 | sing | 1.09Å | 1.10Å | |
| C13 | H32 | sing | 1.09Å | 1.10Å | |
| C13 | H31 | sing | 1.09Å | 1.10Å | |
| C17 | H34 | sing | 1.08Å | 1.08Å | |
| C20 | H35 | sing | 1.09Å | 1.10Å | |
| C20 | H37 | sing | 1.09Å | 1.10Å | |
| C20 | H36 | sing | 1.09Å | 1.10Å | |
| C21 | H38 | sing | 1.09Å | 1.10Å | |
| C21 | H39 | sing | 1.09Å | 1.10Å | |
| C21 | H40 | sing | 1.09Å | 1.10Å | |
| C22 | H42 | sing | 1.09Å | 1.10Å | |
| C22 | H43 | sing | 1.09Å | 1.10Å | |
| C22 | H41 | sing | 1.09Å | 1.10Å | |
| N3 | H23 | sing | 0.97Å | 1.00Å | |
| C6 | H24 | sing | 1.09Å | 1.10Å | |
| C6 | H25 | sing | 1.09Å | 1.10Å | |
| C7 | H27 | sing | 1.09Å | 1.10Å | |
| C7 | H26 | sing | 1.09Å | 1.10Å | |
| C8 | H29 | sing | 1.09Å | 1.10Å | |
| C8 | H28 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | N3 | 119.9° | 120.2° |
| O1 | C2 | C7 | 122.1° | 120.2° |
| N3 | C2 | C7 | 114.7° | 119.5° |
| C2 | N3 | N4 | 126.8° | 120.4° |
| C2 | N3 | H23 | 116.6° | 119.8° |
| C2 | C7 | C6 | 111.3° | 108.9° |
| C2 | C7 | H27 | 109.0° | 109.6° |
| C2 | C7 | H26 | 109.0° | 109.5° |
| N3 | N4 | C5 | 117.6° | 121.5° |
| N4 | N3 | H23 | 116.6° | 119.8° |
| N4 | C5 | C6 | 123.7° | 121.2° |
| N4 | C5 | C8 | 119.3° | 119.4° |
| C6 | C5 | C8 | 117.0° | 119.4° |
| C5 | C6 | C7 | 112.6° | 109.5° |
| C5 | C6 | H24 | 108.7° | 109.5° |
| C5 | C6 | H25 | 108.7° | 109.5° |
| C5 | C8 | O9 | 114.3° | 109.5° |
| C5 | C8 | H29 | 108.2° | 109.5° |
| C5 | C8 | H28 | 108.2° | 109.5° |
| C7 | C6 | H24 | 108.7° | 109.6° |
| C7 | C6 | H25 | 108.7° | 109.4° |
| C6 | C7 | H27 | 109.0° | 109.7° |
| C6 | C7 | H26 | 109.0° | 109.5° |
| C8 | O9 | C10 | 115.4° | 117.0° |
| O9 | C8 | H29 | 108.3° | 109.4° |
| O9 | C8 | H28 | 108.3° | 109.5° |
| O9 | C10 | C11 | 122.1° | 119.9° |
| O9 | C10 | C18 | 115.9° | 119.9° |
| C11 | C10 | C18 | 122.0° | 120.2° |
| C10 | C11 | C12 | 120.0° | 120.1° |
| C10 | C11 | H30 | 120.0° | 120.0° |
| C10 | C18 | C17 | 117.0° | 120.1° |
| C10 | C18 | C19 | 122.7° | 119.9° |
| C11 | C12 | C13 | 120.4° | 120.0° |
| C11 | C12 | C14 | 118.9° | 119.9° |
| C12 | C11 | H30 | 120.0° | 120.0° |
| C13 | C12 | C14 | 120.7° | 120.0° |
| C12 | C13 | H33 | 109.5° | 109.5° |
| C12 | C13 | H32 | 109.5° | 109.5° |
| C12 | C13 | H31 | 109.5° | 109.5° |
| C12 | C14 | C15 | 119.4° | 120.1° |
| C12 | C14 | C17 | 119.7° | 119.8° |
| C15 | C14 | C17 | 120.9° | 120.1° |
| C14 | C15 | N16 | 176.6° | 180.0° |
| C14 | C17 | C18 | 122.3° | 120.0° |
| C14 | C17 | H34 | 118.9° | 120.0° |
| C17 | C18 | C19 | 120.2° | 120.0° |
| C18 | C17 | H34 | 118.8° | 120.1° |
| C18 | C19 | C20 | 111.1° | 109.5° |
| C18 | C19 | C21 | 110.9° | 109.5° |
| C18 | C19 | C22 | 112.6° | 109.5° |
| C20 | C19 | C21 | 106.4° | 109.5° |
| C20 | C19 | C22 | 105.7° | 109.4° |
| C19 | C20 | H35 | 109.5° | 109.4° |
| C19 | C20 | H37 | 109.5° | 109.5° |
| C19 | C20 | H36 | 109.5° | 109.5° |
| C21 | C19 | C22 | 109.9° | 109.5° |
| C19 | C21 | H38 | 109.5° | 109.4° |
| C19 | C21 | H39 | 109.5° | 109.5° |
| C19 | C21 | H40 | 109.5° | 109.4° |
| C19 | C22 | H42 | 109.5° | 109.5° |
| C19 | C22 | H43 | 109.5° | 109.5° |
| C19 | C22 | H41 | 109.4° | 109.5° |
| H33 | C13 | H32 | 109.4° | 109.5° |
| H33 | C13 | H31 | 109.5° | 109.5° |
| H32 | C13 | H31 | 109.5° | 109.5° |
| H35 | C20 | H37 | 109.4° | 109.5° |
| H35 | C20 | H36 | 109.5° | 109.5° |
| H37 | C20 | H36 | 109.5° | 109.5° |
| H38 | C21 | H39 | 109.4° | 109.5° |
| H38 | C21 | H40 | 109.5° | 109.5° |
| H39 | C21 | H40 | 109.5° | 109.5° |
| H42 | C22 | H43 | 109.4° | 109.5° |
| H42 | C22 | H41 | 109.4° | 109.5° |
| H43 | C22 | H41 | 109.5° | 109.4° |
| H24 | C6 | H25 | 109.5° | 109.4° |
| H27 | C7 | H26 | 109.5° | 109.6° |
| H29 | C8 | H28 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | N3 | C7 | 160.0° | 179.7° |
| O1 | C2 | N3 | N4 | 178.4° | 179.5° |
| O1 | C2 | C7 | C6 | 161.0° | 147.1° |
| O1 | C2 | N3 | H23 | 1.6° | 0.5° |
| O1 | C2 | C7 | H27 | 40.7° | 92.9° |
| O1 | C2 | C7 | H26 | 78.8° | 27.3° |
| C2 | N3 | N4 | H23 | 180.0° | 180.0° |
| C2 | N3 | N4 | C5 | 1.1° | 19.2° |
| N3 | C2 | C7 | C6 | 39.5° | 33.2° |
| N3 | C2 | C7 | H27 | 159.8° | 86.8° |
| N3 | C2 | C7 | H26 | 80.7° | 153.0° |
| C7 | C2 | N3 | N4 | 21.7° | 0.2° |
| C2 | C7 | C6 | C5 | 38.4° | 47.5° |
| C2 | C7 | C6 | H27 | 120.3° | 119.9° |
| C2 | C7 | C6 | H26 | 120.3° | 119.7° |
| C7 | C2 | N3 | H23 | 158.3° | 179.8° |
| C2 | C7 | C6 | H24 | 158.8° | 72.6° |
| C2 | C7 | C6 | H25 | 82.1° | 167.4° |
| C2 | C7 | H27 | H26 | 119.2° | 120.2° |
| N3 | N4 | C5 | C6 | 0.8° | 0.1° |
| N3 | N4 | C5 | C8 | 179.3° | 179.9° |
| N4 | C5 | C6 | C8 | 179.9° | 180.0° |
| N4 | C5 | C6 | C7 | 21.0° | 34.4° |
| N4 | C5 | C8 | O9 | 108.1° | 0.0° |
| C5 | N4 | N3 | H23 | 178.9° | 160.7° |
| N4 | C5 | C6 | H24 | 141.5° | 85.9° |
| N4 | C5 | C6 | H25 | 99.5° | 154.2° |
| N4 | C5 | C8 | H29 | 131.2° | 120.0° |
| N4 | C5 | C8 | H28 | 12.7° | 120.1° |
| C5 | C6 | C7 | H24 | 120.5° | 120.1° |
| C5 | C6 | C7 | H25 | 120.5° | 119.9° |
| C6 | C5 | C8 | O9 | 71.8° | 180.0° |
| C5 | C6 | H24 | H25 | 118.6° | 119.9° |
| C5 | C6 | C7 | H27 | 158.7° | 72.5° |
| C5 | C6 | C7 | H26 | 81.9° | 167.2° |
| C6 | C5 | C8 | H29 | 48.9° | 60.0° |
| C6 | C5 | C8 | H28 | 167.5° | 59.9° |
| C8 | C5 | C6 | C7 | 159.1° | 145.7° |
| C5 | C8 | O9 | H29 | 120.7° | 120.0° |
| C5 | C8 | O9 | H28 | 120.7° | 120.1° |
| C5 | C8 | O9 | C10 | 162.5° | 180.0° |
| C8 | C5 | C6 | H24 | 38.7° | 94.1° |
| C8 | C5 | C6 | H25 | 80.4° | 25.8° |
| C5 | C8 | H29 | H28 | 117.8° | 120.0° |
| C7 | C6 | H24 | H25 | 118.6° | 119.9° |
| C6 | C7 | H27 | H26 | 119.2° | 120.3° |
| C8 | O9 | C10 | C11 | 26.2° | 0.1° |
| C8 | O9 | C10 | C18 | 151.4° | 179.7° |
| O9 | C8 | H29 | H28 | 117.8° | 120.0° |
| O9 | C10 | C11 | C18 | 177.5° | 179.8° |
| O9 | C10 | C11 | C12 | 178.1° | 179.7° |
| O9 | C10 | C18 | C17 | 179.6° | 179.8° |
| O9 | C10 | C18 | C19 | 4.2° | 0.2° |
| O9 | C10 | C11 | H30 | 1.9° | 0.2° |
| C10 | O9 | C8 | H29 | 41.8° | 60.0° |
| C10 | O9 | C8 | H28 | 76.8° | 59.9° |
| C10 | C11 | C12 | H30 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 179.7° | 180.0° |
| C10 | C11 | C12 | C14 | 0.5° | 0.0° |
| C11 | C10 | C18 | C17 | 2.0° | 0.0° |
| C11 | C10 | C18 | C19 | 178.2° | 180.0° |
| C18 | C10 | C11 | C12 | 0.6° | 0.0° |
| C10 | C18 | C17 | C14 | 2.5° | 0.1° |
| C10 | C18 | C17 | C19 | 176.2° | 180.0° |
| C10 | C18 | C19 | C20 | 175.5° | 180.0° |
| C10 | C18 | C19 | C21 | 66.5° | 60.0° |
| C10 | C18 | C19 | C22 | 57.1° | 60.0° |
| C18 | C10 | C11 | H30 | 179.4° | 180.0° |
| C10 | C18 | C17 | H34 | 177.5° | 179.9° |
| C11 | C12 | C13 | C14 | 179.3° | 180.0° |
| C11 | C12 | C14 | C15 | 178.0° | 180.0° |
| C11 | C12 | C14 | C17 | 0.0° | 0.0° |
| C11 | C12 | C13 | H33 | 89.6° | 90.0° |
| C11 | C12 | C13 | H32 | 150.4° | 150.0° |
| C11 | C12 | C13 | H31 | 30.4° | 30.0° |
| C13 | C12 | C14 | C15 | 1.3° | 0.0° |
| C13 | C12 | C14 | C17 | 179.3° | 180.0° |
| C13 | C12 | C11 | H30 | 0.3° | 0.0° |
| C12 | C13 | H33 | H32 | 120.0° | 120.0° |
| C12 | C13 | H33 | H31 | 120.0° | 120.0° |
| C12 | C13 | H32 | H31 | 120.0° | 120.0° |
| C12 | C14 | C15 | C17 | 178.0° | 179.9° |
| C12 | C14 | C15 | N16 | 5.8° | 72.8° |
| C12 | C14 | C17 | C18 | 1.5° | 0.1° |
| C14 | C12 | C11 | H30 | 179.5° | 180.0° |
| C14 | C12 | C13 | H33 | 89.6° | 90.0° |
| C14 | C12 | C13 | H32 | 30.3° | 30.0° |
| C14 | C12 | C13 | H31 | 150.4° | 150.0° |
| C12 | C14 | C17 | H34 | 178.5° | 179.9° |
| C15 | C14 | C17 | C18 | 179.5° | 180.0° |
| C15 | C14 | C17 | H34 | 0.5° | 0.1° |
| C17 | C14 | C15 | N16 | 176.2° | 107.3° |
| C14 | C17 | C18 | H34 | 180.0° | 179.9° |
| C14 | C17 | C18 | C19 | 178.7° | 179.9° |
| C17 | C18 | C19 | C20 | 8.5° | 0.0° |
| C17 | C18 | C19 | C21 | 109.6° | 120.0° |
| C17 | C18 | C19 | C22 | 126.8° | 120.0° |
| C18 | C19 | C20 | C21 | 120.7° | 120.1° |
| C18 | C19 | C20 | C22 | 122.4° | 120.0° |
| C18 | C19 | C21 | C22 | 125.1° | 120.0° |
| C19 | C18 | C17 | H34 | 1.3° | 0.0° |
| C18 | C19 | C20 | H35 | 180.0° | 60.0° |
| C18 | C19 | C20 | H37 | 60.0° | 180.0° |
| C18 | C19 | C20 | H36 | 60.0° | 60.0° |
| C18 | C19 | C21 | H38 | 180.0° | 60.0° |
| C18 | C19 | C21 | H39 | 60.0° | 180.0° |
| C18 | C19 | C21 | H40 | 60.0° | 60.0° |
| C18 | C19 | C22 | H42 | 180.0° | 60.0° |
| C18 | C19 | C22 | H43 | 60.0° | 180.0° |
| C18 | C19 | C22 | H41 | 60.0° | 60.0° |
| C20 | C19 | C21 | C22 | 114.0° | 119.9° |
| C19 | C20 | H35 | H37 | 120.0° | 120.0° |
| C19 | C20 | H35 | H36 | 120.0° | 120.0° |
| C19 | C20 | H37 | H36 | 120.0° | 120.0° |
| C20 | C19 | C21 | H38 | 59.1° | 180.0° |
| C20 | C19 | C21 | H39 | 60.9° | 59.9° |
| C20 | C19 | C21 | H40 | 179.1° | 60.0° |
| C20 | C19 | C22 | H42 | 58.5° | 60.0° |
| C20 | C19 | C22 | H43 | 178.5° | 60.0° |
| C20 | C19 | C22 | H41 | 61.4° | 180.0° |
| C21 | C19 | C20 | H35 | 59.3° | 60.1° |
| C21 | C19 | C20 | H37 | 179.2° | 59.9° |
| C21 | C19 | C20 | H36 | 60.7° | 180.0° |
| C19 | C21 | H38 | H39 | 120.0° | 120.0° |
| C19 | C21 | H38 | H40 | 120.0° | 119.9° |
| C19 | C21 | H39 | H40 | 120.0° | 120.0° |
| C21 | C19 | C22 | H42 | 55.9° | 179.9° |
| C21 | C19 | C22 | H43 | 64.1° | 59.9° |
| C21 | C19 | C22 | H41 | 175.9° | 60.0° |
| C22 | C19 | C20 | H35 | 57.6° | 180.0° |
| C22 | C19 | C20 | H37 | 62.4° | 60.0° |
| C22 | C19 | C20 | H36 | 177.6° | 60.0° |
| C22 | C19 | C21 | H38 | 54.9° | 60.0° |
| C22 | C19 | C21 | H39 | 174.9° | 60.0° |
| C22 | C19 | C21 | H40 | 65.1° | 180.0° |
| C19 | C22 | H42 | H43 | 120.0° | 120.0° |
| C19 | C22 | H42 | H41 | 120.0° | 120.0° |
| C19 | C22 | H43 | H41 | 120.0° | 120.0° |
| H33 | C13 | H32 | H31 | 120.0° | 120.0° |
| H35 | C20 | H37 | H36 | 120.0° | 120.0° |
| H38 | C21 | H39 | H40 | 120.0° | 120.0° |
| H42 | C22 | H43 | H41 | 120.0° | 120.0° |
| H24 | C6 | C7 | H27 | 80.9° | 167.4° |
| H24 | C6 | C7 | H26 | 38.6° | 47.1° |
| H25 | C6 | C7 | H27 | 38.2° | 47.5° |
| H25 | C6 | C7 | H26 | 157.6° | 72.9° |
