YUF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C19 | sing | 1.48Å | 1.49Å | |
| C3 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.41Å | Aromatic |
| C4 | N12 | sing | 1.36Å | 1.40Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.41Å | Aromatic |
| C5 | N10 | sing | 1.38Å | 1.41Å | Aromatic |
| C6 | C7 | sing | 1.47Å | 1.50Å | |
| C7 | O8 | sing | 1.35Å | 1.29Å | |
| C7 | O9 | doub | 1.22Å | 1.22Å | |
| N10 | C11 | sing | 1.36Å | 1.37Å | Aromatic |
| N10 | C13 | sing | 1.40Å | 1.43Å | |
| C11 | N12 | doub | 1.30Å | 1.31Å | Aromatic |
| C13 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C20 | doub | 1.39Å | 1.40Å | Aromatic |
| C19 | C25 | sing | 1.39Å | 1.40Å | Aromatic |
| C20 | CL21 | sing | 1.74Å | 1.74Å | |
| C20 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C26 | sing | 1.51Å | 1.51Å | |
| C24 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | H30 | sing | 1.08Å | 1.08Å | |
| C15 | H32 | sing | 1.08Å | 1.08Å | |
| C16 | H33 | sing | 1.08Å | 1.08Å | |
| C17 | H34 | sing | 1.08Å | 1.08Å | |
| C18 | H35 | sing | 1.08Å | 1.08Å | |
| C22 | H36 | sing | 1.08Å | 1.08Å | |
| C24 | H37 | sing | 1.08Å | 1.08Å | |
| C25 | H38 | sing | 1.08Å | 1.08Å | |
| C26 | H41 | sing | 1.09Å | 1.10Å | |
| C26 | H39 | sing | 1.09Å | 1.10Å | |
| C26 | H40 | sing | 1.09Å | 1.10Å | |
| C1 | H27 | sing | 1.08Å | 1.08Å | |
| C14 | H31 | sing | 1.08Å | 1.08Å | |
| C3 | H28 | sing | 1.08Å | 1.08Å | |
| O8 | H29 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 121.3° | 120.2° |
| C1 | C2 | C3 | 119.0° | 120.5° |
| C1 | C2 | C19 | 119.9° | 119.8° |
| C2 | C1 | H27 | 119.3° | 119.9° |
| C1 | C6 | C5 | 119.2° | 119.6° |
| C1 | C6 | C7 | 116.0° | 120.2° |
| C6 | C1 | H27 | 119.3° | 119.9° |
| C3 | C2 | C19 | 121.0° | 119.7° |
| C2 | C3 | C4 | 120.8° | 120.0° |
| C2 | C3 | H28 | 119.6° | 120.0° |
| C2 | C19 | C20 | 121.0° | 120.1° |
| C2 | C19 | C25 | 121.3° | 120.1° |
| C3 | C4 | C5 | 119.9° | 119.7° |
| C3 | C4 | N12 | 129.8° | 133.3° |
| C4 | C3 | H28 | 119.6° | 120.0° |
| C5 | C4 | N12 | 110.3° | 106.9° |
| C4 | C5 | C6 | 119.7° | 120.0° |
| C4 | C5 | N10 | 104.7° | 106.1° |
| C4 | N12 | C11 | 104.7° | 109.6° |
| C6 | C5 | N10 | 135.6° | 133.9° |
| C5 | C6 | C7 | 124.8° | 120.2° |
| C5 | N10 | C11 | 105.9° | 107.3° |
| C5 | N10 | C13 | 128.4° | 126.4° |
| C6 | C7 | O8 | 116.3° | 120.0° |
| C6 | C7 | O9 | 121.5° | 120.0° |
| O8 | C7 | O9 | 122.1° | 120.0° |
| C7 | O8 | H29 | 109.5° | 117.0° |
| C11 | N10 | C13 | 125.7° | 126.3° |
| N10 | C11 | N12 | 114.3° | 110.1° |
| N10 | C11 | H30 | 122.8° | 125.0° |
| N10 | C13 | C14 | 119.9° | 120.1° |
| N10 | C13 | C18 | 120.0° | 120.0° |
| N12 | C11 | H30 | 122.9° | 125.0° |
| C14 | C13 | C18 | 120.1° | 119.9° |
| C13 | C14 | C15 | 119.7° | 120.0° |
| C13 | C14 | H31 | 120.2° | 120.1° |
| C13 | C18 | C17 | 119.6° | 119.9° |
| C13 | C18 | H35 | 120.2° | 120.1° |
| C14 | C15 | C16 | 120.4° | 120.0° |
| C14 | C15 | H32 | 119.8° | 120.1° |
| C15 | C14 | H31 | 120.1° | 119.9° |
| C15 | C16 | C17 | 119.9° | 120.1° |
| C16 | C15 | H32 | 119.8° | 119.9° |
| C15 | C16 | H33 | 120.0° | 120.0° |
| C16 | C17 | C18 | 120.4° | 120.1° |
| C17 | C16 | H33 | 120.1° | 120.0° |
| C16 | C17 | H34 | 119.8° | 119.9° |
| C18 | C17 | H34 | 119.8° | 120.0° |
| C17 | C18 | H35 | 120.2° | 120.0° |
| C20 | C19 | C25 | 117.7° | 119.7° |
| C19 | C20 | CL21 | 120.4° | 120.1° |
| C19 | C20 | C22 | 121.6° | 119.9° |
| C19 | C25 | C24 | 120.4° | 119.9° |
| C19 | C25 | H38 | 119.8° | 120.1° |
| CL21 | C20 | C22 | 118.0° | 120.1° |
| C20 | C22 | C23 | 120.7° | 120.1° |
| C20 | C22 | H36 | 119.7° | 119.9° |
| C22 | C23 | C24 | 118.2° | 120.3° |
| C22 | C23 | C26 | 120.7° | 119.8° |
| C23 | C22 | H36 | 119.6° | 120.0° |
| C24 | C23 | C26 | 121.1° | 119.9° |
| C23 | C24 | C25 | 121.3° | 120.2° |
| C23 | C24 | H37 | 119.3° | 119.9° |
| C23 | C26 | H41 | 109.5° | 109.4° |
| C23 | C26 | H39 | 109.4° | 109.4° |
| C23 | C26 | H40 | 109.4° | 109.5° |
| C25 | C24 | H37 | 119.3° | 119.9° |
| C24 | C25 | H38 | 119.8° | 120.1° |
| H41 | C26 | H39 | 109.5° | 109.5° |
| H41 | C26 | H40 | 109.5° | 109.5° |
| H39 | C26 | H40 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H27 | 180.0° | 179.9° |
| C1 | C2 | C3 | C19 | 175.2° | 180.0° |
| C1 | C2 | C3 | C4 | 2.3° | 0.1° |
| C2 | C1 | C6 | C5 | 2.1° | 0.1° |
| C2 | C1 | C6 | C7 | 179.6° | 180.0° |
| C1 | C2 | C19 | C20 | 94.8° | 130.0° |
| C1 | C2 | C19 | C25 | 81.8° | 50.3° |
| C1 | C2 | C3 | H28 | 177.7° | 180.0° |
| C6 | C1 | C2 | C3 | 3.0° | 0.0° |
| C6 | C1 | C2 | C19 | 178.2° | 180.0° |
| C1 | C6 | C5 | C4 | 0.4° | 0.1° |
| C1 | C6 | C5 | C7 | 177.3° | 179.9° |
| C1 | C6 | C5 | N10 | 178.8° | 180.0° |
| C1 | C6 | C7 | O8 | 41.0° | 45.7° |
| C1 | C6 | C7 | O9 | 135.4° | 134.3° |
| C2 | C3 | C4 | H28 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.6° | 0.1° |
| C2 | C3 | C4 | N12 | 179.2° | 179.5° |
| C3 | C2 | C19 | C20 | 80.3° | 50.1° |
| C3 | C2 | C19 | C25 | 103.0° | 129.7° |
| C3 | C2 | C1 | H27 | 177.0° | 180.0° |
| C19 | C2 | C3 | C4 | 177.4° | 180.0° |
| C2 | C19 | C20 | C25 | 176.8° | 179.8° |
| C2 | C19 | C20 | CL21 | 2.4° | 0.2° |
| C2 | C19 | C20 | C22 | 178.1° | 179.7° |
| C2 | C19 | C25 | C24 | 178.6° | 179.7° |
| C2 | C19 | C25 | H38 | 1.4° | 0.2° |
| C19 | C2 | C1 | H27 | 1.7° | 0.0° |
| C19 | C2 | C3 | H28 | 2.6° | 0.0° |
| C3 | C4 | C5 | N12 | 179.8° | 179.7° |
| C3 | C4 | C5 | C6 | 0.4° | 0.0° |
| C3 | C4 | C5 | N10 | 179.8° | 180.0° |
| C3 | C4 | N12 | C11 | 180.0° | 180.0° |
| C4 | C5 | C6 | N10 | 179.2° | 180.0° |
| C4 | C5 | C6 | C7 | 177.7° | 180.0° |
| C4 | C5 | N10 | C11 | 0.5° | 0.2° |
| C4 | C5 | N10 | C13 | 179.8° | 179.8° |
| C5 | C4 | N12 | C11 | 0.1° | 0.4° |
| C5 | C4 | C3 | H28 | 179.4° | 180.0° |
| N12 | C4 | C5 | C6 | 179.8° | 179.7° |
| N12 | C4 | C5 | N10 | 0.4° | 0.4° |
| C4 | N12 | C11 | N10 | 0.2° | 0.2° |
| C4 | N12 | C11 | H30 | 179.8° | 179.9° |
| N12 | C4 | C3 | H28 | 0.8° | 0.5° |
| C5 | C6 | C7 | O8 | 141.6° | 134.4° |
| C5 | C6 | C7 | O9 | 42.0° | 45.6° |
| C6 | C5 | N10 | C11 | 179.7° | 179.8° |
| C6 | C5 | N10 | C13 | 0.6° | 0.2° |
| C5 | C6 | C1 | H27 | 177.9° | 180.0° |
| N10 | C5 | C6 | C7 | 1.5° | 0.1° |
| C5 | N10 | C11 | C13 | 179.7° | 179.9° |
| C5 | N10 | C11 | N12 | 0.4° | 0.0° |
| C5 | N10 | C13 | C14 | 73.6° | 122.9° |
| C5 | N10 | C13 | C18 | 105.6° | 57.3° |
| C5 | N10 | C11 | H30 | 179.6° | 179.7° |
| C6 | C7 | O8 | O9 | 176.4° | 180.0° |
| C7 | C6 | C1 | H27 | 0.4° | 0.1° |
| C6 | C7 | O8 | H29 | 176.3° | 180.0° |
| O9 | C7 | O8 | H29 | 0.0° | 0.0° |
| N10 | C11 | N12 | H30 | 180.0° | 179.7° |
| C11 | N10 | C13 | C14 | 106.1° | 57.0° |
| C11 | N10 | C13 | C18 | 74.8° | 122.8° |
| C13 | N10 | C11 | N12 | 179.8° | 180.0° |
| N10 | C13 | C14 | C18 | 179.2° | 179.8° |
| N10 | C13 | C14 | C15 | 179.8° | 179.7° |
| N10 | C13 | C18 | C17 | 179.6° | 179.7° |
| C13 | N10 | C11 | H30 | 0.1° | 0.2° |
| N10 | C13 | C18 | H35 | 0.4° | 0.3° |
| N10 | C13 | C14 | H31 | 0.2° | 0.2° |
| C13 | C14 | C15 | H31 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.6° | 0.0° |
| C14 | C13 | C18 | C17 | 1.2° | 0.0° |
| C13 | C14 | C15 | H32 | 179.4° | 179.9° |
| C14 | C13 | C18 | H35 | 178.8° | 179.9° |
| C18 | C13 | C14 | C15 | 1.0° | 0.1° |
| C13 | C18 | C17 | C16 | 1.0° | 0.0° |
| C13 | C18 | C17 | H35 | 180.0° | 180.0° |
| C13 | C18 | C17 | H34 | 179.0° | 179.9° |
| C18 | C13 | C14 | H31 | 179.0° | 180.0° |
| C14 | C15 | C16 | H32 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.4° | 0.0° |
| C14 | C15 | C16 | H33 | 179.5° | 180.0° |
| C15 | C16 | C17 | H33 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.6° | 0.1° |
| C15 | C16 | C17 | H34 | 179.4° | 180.0° |
| C16 | C15 | C14 | H31 | 179.4° | 179.9° |
| C16 | C17 | C18 | H34 | 180.0° | 179.9° |
| C17 | C16 | C15 | H32 | 179.6° | 180.0° |
| C16 | C17 | C18 | H35 | 179.0° | 180.0° |
| C18 | C17 | C16 | H33 | 179.4° | 180.0° |
| C19 | C20 | CL21 | C22 | 179.5° | 180.0° |
| C19 | C20 | C22 | C23 | 0.1° | 0.0° |
| C20 | C19 | C25 | C24 | 1.8° | 0.0° |
| C19 | C20 | C22 | H36 | 180.0° | 180.0° |
| C20 | C19 | C25 | H38 | 178.1° | 180.0° |
| C25 | C19 | C20 | CL21 | 179.2° | 180.0° |
| C25 | C19 | C20 | C22 | 1.4° | 0.0° |
| C19 | C25 | C24 | C23 | 1.1° | 0.0° |
| C19 | C25 | C24 | H38 | 180.0° | 180.0° |
| C19 | C25 | C24 | H37 | 178.9° | 180.0° |
| CL21 | C20 | C22 | C23 | 179.5° | 180.0° |
| CL21 | C20 | C22 | H36 | 0.5° | 0.0° |
| C20 | C22 | C23 | H36 | 180.0° | 180.0° |
| C20 | C22 | C23 | C24 | 0.8° | 0.0° |
| C20 | C22 | C23 | C26 | 179.1° | 180.0° |
| C22 | C23 | C24 | C26 | 179.9° | 180.0° |
| C22 | C23 | C24 | C25 | 0.3° | 0.0° |
| C22 | C23 | C24 | H37 | 179.7° | 179.9° |
| C22 | C23 | C26 | H41 | 89.9° | 90.1° |
| C22 | C23 | C26 | H39 | 150.1° | 150.0° |
| C22 | C23 | C26 | H40 | 30.1° | 30.0° |
| C23 | C24 | C25 | H37 | 180.0° | 179.9° |
| C24 | C23 | C22 | H36 | 179.2° | 180.0° |
| C23 | C24 | C25 | H38 | 178.9° | 180.0° |
| C24 | C23 | C26 | H41 | 89.9° | 90.0° |
| C24 | C23 | C26 | H39 | 30.0° | 30.0° |
| C24 | C23 | C26 | H40 | 150.1° | 150.0° |
| C26 | C23 | C24 | C25 | 179.6° | 180.0° |
| C26 | C23 | C22 | H36 | 0.9° | 0.0° |
| C26 | C23 | C24 | H37 | 0.4° | 0.0° |
| C23 | C26 | H41 | H39 | 120.0° | 119.9° |
| C23 | C26 | H41 | H40 | 120.0° | 120.0° |
| C23 | C26 | H39 | H40 | 120.0° | 120.0° |
| H32 | C15 | C16 | H33 | 0.5° | 0.0° |
| H32 | C15 | C14 | H31 | 0.6° | 0.0° |
| H33 | C16 | C17 | H34 | 0.6° | 0.1° |
| H34 | C17 | C18 | H35 | 1.0° | 0.1° |
| H37 | C24 | C25 | H38 | 1.1° | 0.1° |
| H41 | C26 | H39 | H40 | 120.0° | 120.1° |
