YF9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | trip | 1.14Å | 1.11Å | |
| C2 | C3 | sing | 1.43Å | 1.47Å | |
| C3 | C4 | doub | 1.40Å | 1.41Å | Aromatic |
| C3 | C9 | sing | 1.40Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.30Å | Aromatic |
| C5 | CL6 | sing | 1.74Å | 1.77Å | |
| C5 | C7 | doub | 1.38Å | 1.44Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.29Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.41Å | Aromatic |
| C8 | C12 | sing | 1.51Å | 1.46Å | |
| C9 | C10 | sing | 1.51Å | 1.45Å | |
| C10 | C11 | sing | 1.54Å | 1.54Å | |
| C11 | C12 | sing | 1.54Å | 1.53Å | |
| C11 | N13 | sing | 1.47Å | 1.45Å | |
| N13 | C14 | sing | 1.38Å | 1.31Å | |
| C14 | N15 | doub | 1.33Å | 1.42Å | Aromatic |
| C14 | N19 | sing | 1.32Å | 1.38Å | Aromatic |
| N15 | C16 | sing | 1.32Å | 1.31Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C22 | sing | 1.51Å | 1.46Å | |
| C17 | C18 | sing | 1.39Å | 1.33Å | Aromatic |
| C17 | C20 | sing | 1.50Å | 1.51Å | |
| C18 | N19 | doub | 1.32Å | 1.34Å | Aromatic |
| C20 | N21 | sing | 1.47Å | 1.43Å | |
| N21 | C22 | sing | 1.47Å | 1.51Å | |
| N21 | S23 | sing | 1.66Å | 1.71Å | |
| S23 | C24 | sing | 1.81Å | 1.66Å | |
| S23 | O28 | doub | 1.42Å | 1.46Å | |
| S23 | O29 | doub | 1.42Å | 1.43Å | |
| C24 | C25 | sing | 1.54Å | 1.60Å | |
| C24 | C27 | sing | 1.54Å | 1.59Å | |
| C25 | O26 | sing | 1.44Å | 1.47Å | |
| O26 | C27 | sing | 1.44Å | 1.44Å | |
| C10 | H32 | sing | 1.09Å | 1.10Å | |
| C10 | H33 | sing | 1.09Å | 1.10Å | |
| C11 | H34 | sing | 1.09Å | 1.10Å | |
| C18 | H38 | sing | 1.08Å | 1.08Å | |
| C20 | H40 | sing | 1.09Å | 1.10Å | |
| C20 | H39 | sing | 1.09Å | 1.10Å | |
| C22 | H41 | sing | 1.09Å | 1.10Å | |
| C22 | H42 | sing | 1.09Å | 1.10Å | |
| C24 | H43 | sing | 1.09Å | 1.10Å | |
| C25 | H44 | sing | 1.09Å | 1.10Å | |
| C25 | H45 | sing | 1.09Å | 1.10Å | |
| C27 | H47 | sing | 1.09Å | 1.10Å | |
| C27 | H46 | sing | 1.09Å | 1.10Å | |
| C4 | H30 | sing | 1.08Å | 1.08Å | |
| C7 | H31 | sing | 1.08Å | 1.08Å | |
| C12 | H36 | sing | 1.09Å | 1.10Å | |
| C12 | H35 | sing | 1.09Å | 1.10Å | |
| N13 | H37 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C2 | C3 | 176.5° | 179.9° |
| C2 | C3 | C4 | 118.2° | 120.0° |
| C2 | C3 | C9 | 121.0° | 120.0° |
| C4 | C3 | C9 | 120.8° | 120.0° |
| C3 | C4 | C5 | 115.0° | 119.7° |
| C3 | C4 | H30 | 122.4° | 120.2° |
| C3 | C9 | C8 | 119.6° | 119.8° |
| C3 | C9 | C10 | 129.3° | 130.4° |
| C4 | C5 | CL6 | 113.8° | 119.9° |
| C4 | C5 | C7 | 126.1° | 120.1° |
| C5 | C4 | H30 | 122.5° | 120.2° |
| CL6 | C5 | C7 | 120.1° | 120.0° |
| C5 | C7 | C8 | 118.2° | 120.5° |
| C5 | C7 | H31 | 120.9° | 119.8° |
| C7 | C8 | C9 | 120.2° | 119.9° |
| C7 | C8 | C12 | 130.0° | 130.3° |
| C8 | C7 | H31 | 120.9° | 119.7° |
| C9 | C8 | C12 | 109.7° | 109.8° |
| C8 | C9 | C10 | 111.0° | 109.8° |
| C8 | C12 | C11 | 101.7° | 105.1° |
| C8 | C12 | H36 | 111.4° | 110.3° |
| C8 | C12 | H35 | 111.4° | 110.4° |
| C9 | C10 | C11 | 101.2° | 105.1° |
| C9 | C10 | H32 | 111.5° | 110.3° |
| C9 | C10 | H33 | 111.5° | 110.4° |
| C10 | C11 | C12 | 103.9° | 102.4° |
| C10 | C11 | N13 | 114.5° | 110.8° |
| C11 | C10 | H32 | 111.5° | 110.3° |
| C11 | C10 | H33 | 111.5° | 110.3° |
| C10 | C11 | H34 | 108.8° | 110.8° |
| C12 | C11 | N13 | 110.4° | 110.8° |
| C12 | C11 | H34 | 108.9° | 110.9° |
| C11 | C12 | H36 | 111.4° | 110.3° |
| C11 | C12 | H35 | 111.4° | 110.3° |
| C11 | N13 | C14 | 122.4° | 120.0° |
| N13 | C11 | H34 | 110.0° | 110.9° |
| C11 | N13 | H37 | 106.2° | 120.0° |
| N13 | C14 | N15 | 115.5° | 119.2° |
| N13 | C14 | N19 | 119.1° | 119.2° |
| C14 | N13 | H37 | 106.1° | 120.0° |
| N15 | C14 | N19 | 125.3° | 121.6° |
| C14 | N15 | C16 | 111.5° | 120.7° |
| C14 | N19 | C18 | 116.3° | 120.7° |
| N15 | C16 | C17 | 126.5° | 119.1° |
| N15 | C16 | C22 | 123.9° | 132.1° |
| C17 | C16 | C22 | 109.7° | 108.8° |
| C16 | C17 | C18 | 118.3° | 118.8° |
| C16 | C17 | C20 | 112.6° | 109.0° |
| C16 | C22 | N21 | 103.0° | 107.7° |
| C16 | C22 | H41 | 111.1° | 109.8° |
| C16 | C22 | H42 | 111.1° | 109.8° |
| C18 | C17 | C20 | 129.0° | 132.2° |
| C17 | C18 | N19 | 122.1° | 119.0° |
| C17 | C18 | H38 | 119.0° | 120.5° |
| C17 | C20 | N21 | 100.9° | 107.6° |
| C17 | C20 | H40 | 111.6° | 109.8° |
| C17 | C20 | H39 | 111.6° | 109.9° |
| N19 | C18 | H38 | 118.9° | 120.5° |
| C20 | N21 | C22 | 113.2° | 106.9° |
| C20 | N21 | S23 | 123.9° | 126.5° |
| N21 | C20 | H40 | 111.6° | 109.8° |
| N21 | C20 | H39 | 111.5° | 109.8° |
| C22 | N21 | S23 | 122.3° | 126.6° |
| N21 | C22 | H41 | 111.1° | 109.8° |
| N21 | C22 | H42 | 111.1° | 109.9° |
| N21 | S23 | C24 | 101.9° | 104.5° |
| N21 | S23 | O28 | 109.7° | 104.3° |
| N21 | S23 | O29 | 104.2° | 104.2° |
| C24 | S23 | O28 | 108.7° | 110.6° |
| C24 | S23 | O29 | 119.9° | 110.5° |
| S23 | C24 | C25 | 120.2° | 113.8° |
| S23 | C24 | C27 | 116.8° | 113.8° |
| S23 | C24 | H43 | 110.8° | 113.1° |
| O28 | S23 | O29 | 111.6° | 121.0° |
| C25 | C24 | C27 | 82.9° | 85.8° |
| C24 | C25 | O26 | 88.9° | 85.5° |
| C25 | C24 | H43 | 111.7° | 113.8° |
| C24 | C25 | H44 | 114.3° | 113.8° |
| C24 | C25 | H45 | 114.3° | 113.9° |
| C24 | C27 | O26 | 90.2° | 85.5° |
| C27 | C24 | H43 | 111.8° | 113.8° |
| C24 | C27 | H47 | 114.0° | 113.9° |
| C24 | C27 | H46 | 114.1° | 113.9° |
| C25 | O26 | C27 | 93.1° | 93.3° |
| O26 | C25 | H44 | 114.3° | 113.8° |
| O26 | C25 | H45 | 114.3° | 113.9° |
| O26 | C27 | H47 | 114.0° | 113.8° |
| O26 | C27 | H46 | 114.1° | 113.9° |
| H32 | C10 | H33 | 109.4° | 110.3° |
| H40 | C20 | H39 | 109.5° | 109.9° |
| H41 | C22 | H42 | 109.5° | 109.8° |
| H44 | C25 | H45 | 109.5° | 113.1° |
| H47 | C27 | H46 | 109.5° | 113.0° |
| H36 | C12 | H35 | 109.5° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | C3 | C4 | 169.8° | 126.5° |
| N1 | C2 | C3 | C9 | 9.4° | 53.5° |
| C2 | C3 | C4 | C9 | 179.2° | 180.0° |
| C2 | C3 | C4 | C5 | 179.3° | 180.0° |
| C2 | C3 | C9 | C8 | 179.3° | 180.0° |
| C2 | C3 | C9 | C10 | 3.1° | 0.1° |
| C2 | C3 | C4 | H30 | 0.7° | 0.0° |
| C3 | C4 | C5 | H30 | 180.0° | 179.9° |
| C3 | C4 | C5 | CL6 | 179.8° | 180.0° |
| C3 | C4 | C5 | C7 | 0.9° | 0.1° |
| C4 | C3 | C9 | C8 | 1.5° | 0.0° |
| C4 | C3 | C9 | C10 | 177.7° | 179.9° |
| C9 | C3 | C4 | C5 | 0.1° | 0.1° |
| C3 | C9 | C8 | C7 | 2.1° | 0.0° |
| C3 | C9 | C8 | C10 | 176.8° | 179.9° |
| C3 | C9 | C8 | C12 | 176.8° | 179.9° |
| C3 | C9 | C10 | C11 | 162.5° | 162.9° |
| C3 | C9 | C10 | H32 | 43.8° | 78.2° |
| C3 | C9 | C10 | H33 | 78.9° | 44.0° |
| C9 | C3 | C4 | H30 | 179.9° | 180.0° |
| C4 | C5 | CL6 | C7 | 179.3° | 179.9° |
| C4 | C5 | C7 | C8 | 0.4° | 0.0° |
| C4 | C5 | C7 | H31 | 179.6° | 179.9° |
| CL6 | C5 | C7 | C8 | 179.6° | 180.0° |
| CL6 | C5 | C4 | H30 | 0.2° | 0.1° |
| CL6 | C5 | C7 | H31 | 0.4° | 0.0° |
| C5 | C7 | C8 | H31 | 180.0° | 180.0° |
| C5 | C7 | C8 | C9 | 1.2° | 0.0° |
| C5 | C7 | C8 | C12 | 177.4° | 179.9° |
| C7 | C5 | C4 | H30 | 179.1° | 180.0° |
| C7 | C8 | C9 | C12 | 178.8° | 179.9° |
| C7 | C8 | C9 | C10 | 178.9° | 179.9° |
| C7 | C8 | C12 | C11 | 159.9° | 162.9° |
| C7 | C8 | C12 | H36 | 81.4° | 44.0° |
| C7 | C8 | C12 | H35 | 41.2° | 78.2° |
| C8 | C9 | C10 | C11 | 21.1° | 17.2° |
| C9 | C8 | C12 | C11 | 21.4° | 17.2° |
| C8 | C9 | C10 | H32 | 139.8° | 101.7° |
| C8 | C9 | C10 | H33 | 97.6° | 136.1° |
| C9 | C8 | C7 | H31 | 178.8° | 180.0° |
| C9 | C8 | C12 | H36 | 97.3° | 136.1° |
| C9 | C8 | C12 | H35 | 140.2° | 101.7° |
| C12 | C8 | C9 | C10 | 0.1° | 0.0° |
| C8 | C12 | C11 | C10 | 33.5° | 26.3° |
| C8 | C12 | C11 | H36 | 118.8° | 118.9° |
| C8 | C12 | C11 | H35 | 118.7° | 119.0° |
| C8 | C12 | C11 | N13 | 156.8° | 144.6° |
| C8 | C12 | C11 | H34 | 82.3° | 91.9° |
| C12 | C8 | C7 | H31 | 2.6° | 0.1° |
| C8 | C12 | H36 | H35 | 123.6° | 122.2° |
| C9 | C10 | C11 | H32 | 118.7° | 118.9° |
| C9 | C10 | C11 | H33 | 118.6° | 119.0° |
| C9 | C10 | C11 | C12 | 33.4° | 26.3° |
| C9 | C10 | C11 | N13 | 153.9° | 144.6° |
| C9 | C10 | H32 | H33 | 123.8° | 122.2° |
| C9 | C10 | C11 | H34 | 82.5° | 91.9° |
| C10 | C11 | C12 | N13 | 123.2° | 118.2° |
| C10 | C11 | C12 | H34 | 115.8° | 118.2° |
| C10 | C11 | N13 | H34 | 122.9° | 123.5° |
| C10 | C11 | N13 | C14 | 83.3° | 155.0° |
| C11 | C10 | H32 | H33 | 123.8° | 122.1° |
| C10 | C11 | C12 | H36 | 85.2° | 145.2° |
| C10 | C11 | C12 | H35 | 152.3° | 92.6° |
| C10 | C11 | N13 | H37 | 38.5° | 25.0° |
| C12 | C11 | N13 | H34 | 120.3° | 123.6° |
| C12 | C11 | N13 | C14 | 159.9° | 92.1° |
| C12 | C11 | C10 | H32 | 152.1° | 92.6° |
| C12 | C11 | C10 | H33 | 85.3° | 145.3° |
| C11 | C12 | H36 | H35 | 123.6° | 122.1° |
| C12 | C11 | N13 | H37 | 78.3° | 87.9° |
| C11 | N13 | C14 | H37 | 121.8° | 180.0° |
| C11 | N13 | C14 | N15 | 4.8° | 180.0° |
| C11 | N13 | C14 | N19 | 174.3° | 0.5° |
| N13 | C11 | C10 | H32 | 87.4° | 25.7° |
| N13 | C11 | C10 | H33 | 35.3° | 96.5° |
| N13 | C11 | C12 | H36 | 38.0° | 96.6° |
| N13 | C11 | C12 | H35 | 84.5° | 25.6° |
| N13 | C14 | N15 | N19 | 179.1° | 179.5° |
| N13 | C14 | N15 | C16 | 179.0° | 180.0° |
| N13 | C14 | N19 | C18 | 180.0° | 179.8° |
| C14 | N13 | C11 | H34 | 39.6° | 31.5° |
| C14 | N15 | C16 | C17 | 1.5° | 0.0° |
| C14 | N15 | C16 | C22 | 179.3° | 179.7° |
| N15 | C14 | N19 | C18 | 1.0° | 0.7° |
| N15 | C14 | N13 | H37 | 126.6° | 0.0° |
| N19 | C14 | N15 | C16 | 0.1° | 0.5° |
| C14 | N19 | C18 | C17 | 0.8° | 0.5° |
| C14 | N19 | C18 | H38 | 179.1° | 179.5° |
| N19 | C14 | N13 | H37 | 52.5° | 179.5° |
| N15 | C16 | C17 | C22 | 179.4° | 179.8° |
| N15 | C16 | C17 | C18 | 1.6° | 0.2° |
| N15 | C16 | C17 | C20 | 174.3° | 179.7° |
| N15 | C16 | C22 | N21 | 179.3° | 179.7° |
| N15 | C16 | C22 | H41 | 60.4° | 60.1° |
| N15 | C16 | C22 | H42 | 61.7° | 60.7° |
| C16 | C17 | C18 | C20 | 175.2° | 179.9° |
| C16 | C17 | C18 | N19 | 0.3° | 0.0° |
| C16 | C17 | C20 | N21 | 7.9° | 0.0° |
| C17 | C16 | C22 | N21 | 0.0° | 0.0° |
| C16 | C17 | C18 | H38 | 179.7° | 179.9° |
| C16 | C17 | C20 | H40 | 126.5° | 119.5° |
| C16 | C17 | C20 | H39 | 110.7° | 119.5° |
| C17 | C16 | C22 | H41 | 119.0° | 119.6° |
| C17 | C16 | C22 | H42 | 118.9° | 119.6° |
| C22 | C16 | C17 | C18 | 179.0° | 179.9° |
| C22 | C16 | C17 | C20 | 5.1° | 0.0° |
| C16 | C22 | N21 | C20 | 5.3° | 0.0° |
| C16 | C22 | N21 | H41 | 118.9° | 119.6° |
| C16 | C22 | N21 | H42 | 118.9° | 119.6° |
| C16 | C22 | N21 | S23 | 176.5° | 180.0° |
| C16 | C22 | H41 | H42 | 123.0° | 120.8° |
| C17 | C18 | N19 | H38 | 180.0° | 179.9° |
| C18 | C17 | C20 | N21 | 176.7° | 180.0° |
| C18 | C17 | C20 | H40 | 58.1° | 60.6° |
| C18 | C17 | C20 | H39 | 64.7° | 60.4° |
| C20 | C17 | C18 | N19 | 174.8° | 179.9° |
| C17 | C20 | N21 | H40 | 118.6° | 119.5° |
| C17 | C20 | N21 | H39 | 118.6° | 119.6° |
| C17 | C20 | N21 | C22 | 7.8° | 0.0° |
| C17 | C20 | N21 | S23 | 178.8° | 180.0° |
| C20 | C17 | C18 | H38 | 5.1° | 0.0° |
| C17 | C20 | H40 | H39 | 124.0° | 121.0° |
| C20 | N21 | C22 | S23 | 171.2° | 180.0° |
| C20 | N21 | S23 | C24 | 85.2° | 90.0° |
| C20 | N21 | S23 | O28 | 159.7° | 26.1° |
| C20 | N21 | S23 | O29 | 40.2° | 154.0° |
| N21 | C20 | H40 | H39 | 124.0° | 120.9° |
| C20 | N21 | C22 | H41 | 113.7° | 119.6° |
| C20 | N21 | C22 | H42 | 124.2° | 119.6° |
| C22 | N21 | S23 | C24 | 85.0° | 90.0° |
| C22 | N21 | S23 | O28 | 30.1° | 153.9° |
| C22 | N21 | S23 | O29 | 149.6° | 26.0° |
| C22 | N21 | C20 | H40 | 126.4° | 119.5° |
| C22 | N21 | C20 | H39 | 110.8° | 119.5° |
| N21 | C22 | H41 | H42 | 123.0° | 120.9° |
| N21 | S23 | C24 | O28 | 115.7° | 111.7° |
| N21 | S23 | C24 | O29 | 114.2° | 111.6° |
| N21 | S23 | O28 | O29 | 114.9° | 116.7° |
| N21 | S23 | C24 | C25 | 172.1° | 175.0° |
| N21 | S23 | C24 | C27 | 74.4° | 78.8° |
| S23 | N21 | C20 | H40 | 62.6° | 60.4° |
| S23 | N21 | C20 | H39 | 60.2° | 60.5° |
| S23 | N21 | C22 | H41 | 57.5° | 60.4° |
| S23 | N21 | C22 | H42 | 64.6° | 60.4° |
| N21 | S23 | C24 | H43 | 55.2° | 53.1° |
| C24 | S23 | O28 | O29 | 134.5° | 131.5° |
| S23 | C24 | C25 | C27 | 117.0° | 114.2° |
| S23 | C24 | C25 | H43 | 132.3° | 131.6° |
| S23 | C24 | C27 | H43 | 129.1° | 131.6° |
| S23 | C24 | C25 | O26 | 101.2° | 136.8° |
| S23 | C24 | C27 | O26 | 104.3° | 136.8° |
| S23 | C24 | C25 | H44 | 142.5° | 109.1° |
| S23 | C24 | C25 | H45 | 15.2° | 22.6° |
| S23 | C24 | C27 | H47 | 12.3° | 22.7° |
| S23 | C24 | C27 | H46 | 139.1° | 109.0° |
| O28 | S23 | C24 | C25 | 72.1° | 63.3° |
| O28 | S23 | C24 | C27 | 169.9° | 32.8° |
| O28 | S23 | C24 | H43 | 60.5° | 164.7° |
| O29 | S23 | C24 | C25 | 57.9° | 73.4° |
| O29 | S23 | C24 | C27 | 39.8° | 169.6° |
| O29 | S23 | C24 | H43 | 169.4° | 58.5° |
| C25 | C24 | C27 | H43 | 110.5° | 114.2° |
| C24 | C25 | O26 | H44 | 116.3° | 114.1° |
| C24 | C25 | O26 | H45 | 116.3° | 114.2° |
| C25 | C24 | C27 | O26 | 16.1° | 22.6° |
| C24 | C25 | H44 | H45 | 129.8° | 132.1° |
| C25 | C24 | C27 | H47 | 132.7° | 91.5° |
| C25 | C24 | C27 | H46 | 100.5° | 136.8° |
| C24 | C27 | O26 | H47 | 116.6° | 114.2° |
| C24 | C27 | O26 | H46 | 116.6° | 114.2° |
| C27 | C24 | C25 | H44 | 100.5° | 136.7° |
| C27 | C24 | C25 | H45 | 132.1° | 91.6° |
| C24 | C27 | H47 | H46 | 129.2° | 132.1° |
| O26 | C25 | C24 | H43 | 126.5° | 91.6° |
| O26 | C25 | H44 | H45 | 129.8° | 132.1° |
| C25 | O26 | C27 | H47 | 134.0° | 90.0° |
| C25 | O26 | C27 | H46 | 99.2° | 138.4° |
| O26 | C27 | C24 | H43 | 126.6° | 91.6° |
| C27 | O26 | C25 | H44 | 99.0° | 138.3° |
| C27 | O26 | C25 | H45 | 133.7° | 90.0° |
| O26 | C27 | H47 | H46 | 129.1° | 132.0° |
| H32 | C10 | C11 | H34 | 36.2° | 149.2° |
| H33 | C10 | C11 | H34 | 158.8° | 27.0° |
| H34 | C11 | C12 | H36 | 158.9° | 27.0° |
| H34 | C11 | C12 | H35 | 36.4° | 149.2° |
| H34 | C11 | N13 | H37 | 161.4° | 148.5° |
| H43 | C24 | C25 | H44 | 10.2° | 22.5° |
| H43 | C24 | C25 | H45 | 117.2° | 154.2° |
| H43 | C24 | C27 | H47 | 116.8° | 154.2° |
| H43 | C24 | C27 | H46 | 10.0° | 22.6° |
