QUF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F5 | C15 | sing | 1.40Å | 1.33Å | |
| C15 | F4 | sing | 1.40Å | 1.33Å | |
| C15 | F3 | sing | 1.40Å | 1.33Å | |
| C15 | C14 | sing | 1.51Å | 1.49Å | |
| F2 | C12 | sing | 1.40Å | 1.33Å | |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| F | C12 | sing | 1.40Å | 1.33Å | |
| C25 | N5 | doub | 1.32Å | 1.34Å | Aromatic |
| C25 | C24 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.51Å | 1.50Å | |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | F1 | sing | 1.40Å | 1.33Å | |
| N5 | C26 | sing | 1.32Å | 1.34Å | Aromatic |
| C24 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | N3 | sing | 1.40Å | 1.42Å | |
| C26 | C22 | doub | 1.39Å | 1.39Å | Aromatic |
| N3 | C8 | sing | 1.35Å | 1.35Å | |
| C23 | C22 | sing | 1.40Å | 1.39Å | Aromatic |
| C22 | C21 | sing | 1.48Å | 1.48Å | |
| O | C8 | doub | 1.22Å | 1.23Å | |
| C8 | C7 | sing | 1.48Å | 1.50Å | |
| C21 | N4 | doub | 1.33Å | 1.34Å | Aromatic |
| C21 | N6 | sing | 1.32Å | 1.35Å | Aromatic |
| C7 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C17 | sing | 1.40Å | 1.39Å | Aromatic |
| N4 | C4 | sing | 1.33Å | 1.34Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| N6 | C2 | doub | 1.33Å | 1.33Å | Aromatic |
| C4 | N2 | sing | 1.38Å | 1.35Å | |
| C4 | C3 | doub | 1.41Å | 1.42Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | N2 | sing | 1.40Å | 1.35Å | |
| C5 | C19 | doub | 1.39Å | 1.41Å | Aromatic |
| C2 | C3 | sing | 1.41Å | 1.39Å | Aromatic |
| C2 | N | sing | 1.36Å | 1.36Å | Aromatic |
| C19 | C20 | sing | 1.51Å | 1.51Å | |
| C3 | C1 | sing | 1.41Å | 1.42Å | Aromatic |
| C | N | sing | 1.46Å | 1.45Å | |
| N | N1 | sing | 1.40Å | 1.36Å | Aromatic |
| C1 | N1 | doub | 1.30Å | 1.31Å | Aromatic |
| N3 | H6 | sing | 0.97Å | 1.00Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C17 | H10 | sing | 1.08Å | 1.08Å | |
| C20 | H12 | sing | 1.09Å | 1.10Å | |
| C20 | H13 | sing | 1.09Å | 1.10Å | |
| C20 | H14 | sing | 1.09Å | 1.10Å | |
| C24 | H16 | sing | 1.08Å | 1.08Å | |
| C26 | H18 | sing | 1.08Å | 1.08Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| C18 | H11 | sing | 1.08Å | 1.08Å | |
| C23 | H15 | sing | 1.08Å | 1.08Å | |
| C25 | H17 | sing | 1.08Å | 1.08Å | |
| N2 | H4 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F5 | C15 | F4 | 106.6° | 109.4° |
| F5 | C15 | F3 | 106.2° | 109.5° |
| F5 | C15 | C14 | 111.9° | 109.5° |
| F4 | C15 | F3 | 106.9° | 109.5° |
| F4 | C15 | C14 | 112.6° | 109.5° |
| F3 | C15 | C14 | 112.3° | 109.5° |
| C15 | C14 | C13 | 119.5° | 120.0° |
| C15 | C14 | C16 | 119.9° | 120.0° |
| F2 | C12 | F | 106.2° | 109.4° |
| F2 | C12 | C11 | 112.2° | 109.5° |
| F2 | C12 | F1 | 105.7° | 109.5° |
| C13 | C14 | C16 | 120.5° | 120.1° |
| C14 | C13 | C11 | 119.7° | 120.1° |
| C14 | C13 | H8 | 120.2° | 119.9° |
| C14 | C16 | C9 | 119.7° | 120.0° |
| C14 | C16 | H9 | 120.1° | 120.0° |
| C13 | C11 | C12 | 119.6° | 120.0° |
| C13 | C11 | C10 | 120.1° | 120.1° |
| C11 | C13 | H8 | 120.1° | 120.0° |
| F | C12 | C11 | 112.8° | 109.4° |
| F | C12 | F1 | 106.9° | 109.5° |
| N5 | C25 | C24 | 123.2° | 121.0° |
| C25 | N5 | C26 | 117.4° | 121.9° |
| N5 | C25 | H17 | 118.4° | 119.5° |
| C25 | C24 | C23 | 118.3° | 119.3° |
| C25 | C24 | H16 | 120.8° | 120.3° |
| C24 | C25 | H17 | 118.4° | 119.5° |
| C16 | C9 | C10 | 119.9° | 119.8° |
| C16 | C9 | N3 | 119.2° | 120.1° |
| C9 | C16 | H9 | 120.2° | 120.0° |
| C12 | C11 | C10 | 120.4° | 119.9° |
| C11 | C12 | F1 | 112.5° | 109.5° |
| C11 | C10 | C9 | 120.0° | 119.9° |
| C11 | C10 | H7 | 120.0° | 120.1° |
| N5 | C26 | C22 | 124.2° | 120.6° |
| N5 | C26 | H18 | 117.9° | 119.7° |
| C24 | C23 | C22 | 120.2° | 118.3° |
| C23 | C24 | H16 | 120.9° | 120.4° |
| C24 | C23 | H15 | 119.9° | 120.8° |
| C10 | C9 | N3 | 120.9° | 120.1° |
| C9 | C10 | H7 | 120.0° | 120.1° |
| C9 | N3 | C8 | 126.5° | 120.0° |
| C9 | N3 | H6 | 116.8° | 120.0° |
| C26 | C22 | C23 | 116.6° | 118.9° |
| C26 | C22 | C21 | 121.9° | 120.5° |
| C22 | C26 | H18 | 117.9° | 119.7° |
| N3 | C8 | O | 123.1° | 120.0° |
| N3 | C8 | C7 | 116.1° | 120.0° |
| C8 | N3 | H6 | 116.8° | 120.0° |
| C23 | C22 | C21 | 121.4° | 120.5° |
| C22 | C23 | H15 | 119.9° | 120.9° |
| C22 | C21 | N4 | 116.4° | 118.8° |
| C22 | C21 | N6 | 117.4° | 118.8° |
| O | C8 | C7 | 120.5° | 119.9° |
| C8 | C7 | C6 | 116.4° | 120.1° |
| C8 | C7 | C17 | 124.0° | 120.0° |
| N4 | C21 | N6 | 125.9° | 122.5° |
| C21 | N4 | C4 | 118.1° | 121.1° |
| C21 | N6 | C2 | 114.5° | 120.6° |
| C6 | C7 | C17 | 118.9° | 119.8° |
| C7 | C6 | C5 | 121.0° | 119.7° |
| C7 | C6 | H5 | 119.5° | 120.1° |
| C7 | C17 | C18 | 120.3° | 119.9° |
| C7 | C17 | H10 | 119.8° | 120.1° |
| N4 | C4 | N2 | 116.4° | 120.8° |
| N4 | C4 | C3 | 121.0° | 118.5° |
| C6 | C5 | N2 | 121.6° | 120.0° |
| C6 | C5 | C19 | 120.1° | 120.0° |
| C5 | C6 | H5 | 119.5° | 120.1° |
| C17 | C18 | C19 | 121.8° | 120.2° |
| C18 | C17 | H10 | 119.9° | 120.0° |
| C17 | C18 | H11 | 119.1° | 119.8° |
| N6 | C2 | C3 | 125.8° | 119.0° |
| N6 | C2 | N | 127.3° | 134.5° |
| N2 | C4 | C3 | 119.7° | 120.7° |
| C4 | N2 | C5 | 135.9° | 120.0° |
| C4 | N2 | H4 | 112.0° | 120.0° |
| C4 | C3 | C2 | 114.4° | 118.4° |
| C4 | C3 | C1 | 140.9° | 134.6° |
| C18 | C19 | C5 | 117.8° | 120.3° |
| C18 | C19 | C20 | 120.4° | 119.8° |
| C19 | C18 | H11 | 119.1° | 119.9° |
| N2 | C5 | C19 | 117.3° | 120.0° |
| C5 | N2 | H4 | 112.1° | 120.0° |
| C5 | C19 | C20 | 121.7° | 119.9° |
| C3 | C2 | N | 106.8° | 106.5° |
| C2 | C3 | C1 | 104.5° | 107.1° |
| C2 | N | C | 127.7° | 125.9° |
| C2 | N | N1 | 111.1° | 108.2° |
| C19 | C20 | H12 | 109.5° | 109.4° |
| C19 | C20 | H13 | 109.5° | 109.5° |
| C19 | C20 | H14 | 109.5° | 109.4° |
| C3 | C1 | N1 | 111.0° | 108.5° |
| C3 | C1 | H3 | 124.5° | 125.7° |
| C | N | N1 | 121.1° | 125.9° |
| N | C | H1 | 109.5° | 109.5° |
| N | C | H | 109.5° | 109.4° |
| N | C | H2 | 109.5° | 109.4° |
| N | N1 | C1 | 106.5° | 109.8° |
| N1 | C1 | H3 | 124.5° | 125.8° |
| H12 | C20 | H13 | 109.4° | 109.5° |
| H12 | C20 | H14 | 109.5° | 109.5° |
| H13 | C20 | H14 | 109.5° | 109.5° |
| H1 | C | H | 109.5° | 109.5° |
| H1 | C | H2 | 109.5° | 109.5° |
| H | C | H2 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F5 | C15 | F4 | F3 | 113.2° | 120.0° |
| F5 | C15 | F4 | C14 | 123.1° | 120.0° |
| F5 | C15 | F3 | C14 | 122.6° | 120.0° |
| F5 | C15 | C14 | C13 | 55.1° | 150.0° |
| F5 | C15 | C14 | C16 | 121.5° | 30.2° |
| F4 | C15 | F3 | C14 | 123.9° | 120.0° |
| F4 | C15 | C14 | C13 | 175.1° | 90.0° |
| F4 | C15 | C14 | C16 | 1.5° | 89.8° |
| F3 | C15 | C14 | C13 | 64.2° | 30.0° |
| F3 | C15 | C14 | C16 | 119.2° | 150.2° |
| C15 | C14 | C13 | C16 | 176.5° | 179.8° |
| C15 | C14 | C13 | C11 | 175.5° | 180.0° |
| C15 | C14 | C16 | C9 | 173.9° | 179.9° |
| C15 | C14 | C13 | H8 | 4.5° | 0.0° |
| C15 | C14 | C16 | H9 | 6.1° | 0.1° |
| F2 | C12 | C11 | C13 | 7.4° | 145.1° |
| F2 | C12 | F | C11 | 123.4° | 120.0° |
| F2 | C12 | F | F1 | 112.5° | 120.0° |
| F2 | C12 | C11 | F1 | 119.1° | 120.0° |
| F2 | C12 | C11 | C10 | 173.2° | 34.9° |
| C14 | C13 | C11 | H8 | 180.0° | 180.0° |
| C13 | C14 | C16 | C9 | 2.7° | 0.3° |
| C14 | C13 | C11 | C12 | 178.5° | 180.0° |
| C14 | C13 | C11 | C10 | 1.0° | 0.1° |
| C13 | C14 | C16 | H9 | 177.3° | 179.7° |
| C16 | C14 | C13 | C11 | 1.1° | 0.2° |
| C14 | C16 | C9 | H9 | 180.0° | 180.0° |
| C14 | C16 | C9 | C10 | 2.2° | 0.0° |
| C14 | C16 | C9 | N3 | 179.5° | 180.0° |
| C16 | C14 | C13 | H8 | 178.9° | 179.8° |
| C13 | C11 | C12 | F | 127.4° | 25.2° |
| C13 | C11 | C12 | C10 | 179.4° | 179.9° |
| C13 | C11 | C12 | F1 | 111.7° | 94.9° |
| C13 | C11 | C10 | C9 | 1.4° | 0.3° |
| C13 | C11 | C10 | H7 | 178.7° | 180.0° |
| F | C12 | C11 | F1 | 121.0° | 120.0° |
| F | C12 | C11 | C10 | 53.2° | 154.9° |
| N5 | C25 | C24 | H17 | 180.0° | 179.7° |
| N5 | C25 | C24 | C23 | 0.1° | 0.3° |
| C25 | N5 | C26 | C22 | 0.1° | 0.0° |
| N5 | C25 | C24 | H16 | 180.0° | 179.7° |
| C25 | N5 | C26 | H18 | 179.9° | 180.0° |
| C24 | C25 | N5 | C26 | 0.1° | 0.3° |
| C25 | C24 | C23 | H16 | 180.0° | 180.0° |
| C25 | C24 | C23 | C22 | 0.1° | 0.0° |
| C25 | C24 | C23 | H15 | 179.9° | 180.0° |
| C16 | C9 | C10 | C11 | 0.2° | 0.3° |
| C16 | C9 | C10 | N3 | 177.2° | 180.0° |
| C16 | C9 | N3 | C8 | 176.0° | 151.4° |
| C16 | C9 | N3 | H6 | 3.9° | 28.7° |
| C16 | C9 | C10 | H7 | 179.8° | 180.0° |
| C12 | C11 | C10 | C9 | 178.0° | 179.7° |
| C12 | C11 | C10 | H7 | 1.9° | 0.1° |
| C12 | C11 | C13 | H8 | 1.5° | 0.0° |
| C10 | C11 | C12 | F1 | 67.7° | 85.1° |
| C11 | C10 | C9 | H7 | 180.0° | 179.7° |
| C11 | C10 | C9 | N3 | 177.4° | 179.7° |
| C10 | C11 | C13 | H8 | 179.0° | 179.9° |
| N5 | C26 | C22 | H18 | 180.0° | 180.0° |
| N5 | C26 | C22 | C23 | 0.1° | 0.2° |
| N5 | C26 | C22 | C21 | 178.0° | 180.0° |
| C26 | N5 | C25 | H17 | 179.9° | 180.0° |
| C24 | C23 | C22 | C26 | 0.2° | 0.2° |
| C24 | C23 | C22 | H15 | 180.0° | 179.9° |
| C24 | C23 | C22 | C21 | 177.9° | 180.0° |
| C23 | C24 | C25 | H17 | 180.0° | 180.0° |
| C10 | C9 | N3 | C8 | 6.7° | 28.6° |
| C10 | C9 | N3 | H6 | 173.3° | 151.3° |
| C10 | C9 | C16 | H9 | 177.8° | 180.0° |
| C9 | N3 | C8 | H6 | 180.0° | 179.9° |
| C9 | N3 | C8 | O | 10.0° | 8.7° |
| C9 | N3 | C8 | C7 | 164.0° | 171.3° |
| N3 | C9 | C10 | H7 | 2.6° | 0.0° |
| N3 | C9 | C16 | H9 | 0.5° | 0.0° |
| C26 | C22 | C23 | C21 | 178.1° | 179.8° |
| C26 | C22 | C21 | N4 | 2.0° | 176.9° |
| C26 | C22 | C21 | N6 | 176.6° | 3.2° |
| C26 | C22 | C23 | H15 | 179.8° | 179.7° |
| N3 | C8 | O | C7 | 173.8° | 180.0° |
| N3 | C8 | C7 | C6 | 171.9° | 175.8° |
| N3 | C8 | C7 | C17 | 17.8° | 4.2° |
| C23 | C22 | C21 | N4 | 176.0° | 2.9° |
| C23 | C22 | C21 | N6 | 1.4° | 177.0° |
| C22 | C23 | C24 | H16 | 179.9° | 180.0° |
| C23 | C22 | C26 | H18 | 179.9° | 179.8° |
| C22 | C21 | N4 | N6 | 174.1° | 179.9° |
| C22 | C21 | N4 | C4 | 169.2° | 180.0° |
| C22 | C21 | N6 | C2 | 173.1° | 179.9° |
| C21 | C22 | C26 | H18 | 2.0° | 0.0° |
| C21 | C22 | C23 | H15 | 2.1° | 0.0° |
| O | C8 | C7 | C6 | 13.9° | 4.2° |
| O | C8 | C7 | C17 | 156.4° | 175.8° |
| O | C8 | N3 | H6 | 170.0° | 171.2° |
| C8 | C7 | C6 | C17 | 170.8° | 180.0° |
| C8 | C7 | C6 | C5 | 165.9° | 180.0° |
| C8 | C7 | C17 | C18 | 166.7° | 180.0° |
| C7 | C8 | N3 | H6 | 16.0° | 8.8° |
| C8 | C7 | C6 | H5 | 14.1° | 0.0° |
| C8 | C7 | C17 | H10 | 13.3° | 0.0° |
| N4 | C21 | N6 | C2 | 1.0° | 0.0° |
| C21 | N4 | C4 | N2 | 154.7° | 179.9° |
| C21 | N4 | C4 | C3 | 6.0° | 0.1° |
| N6 | C21 | N4 | C4 | 4.9° | 0.1° |
| C21 | N6 | C2 | C3 | 1.9° | 0.1° |
| C21 | N6 | C2 | N | 174.5° | 180.0° |
| C7 | C6 | C5 | H5 | 180.0° | 180.0° |
| C6 | C7 | C17 | C18 | 3.4° | 0.0° |
| C7 | C6 | C5 | N2 | 171.3° | 179.9° |
| C7 | C6 | C5 | C19 | 3.1° | 0.2° |
| C6 | C7 | C17 | H10 | 176.6° | 180.0° |
| C17 | C7 | C6 | C5 | 4.9° | 0.0° |
| C7 | C17 | C18 | H10 | 180.0° | 179.9° |
| C7 | C17 | C18 | C19 | 0.1° | 0.4° |
| C17 | C7 | C6 | H5 | 175.1° | 180.0° |
| C7 | C17 | C18 | H11 | 179.9° | 179.9° |
| N4 | C4 | N2 | C3 | 160.9° | 180.0° |
| N4 | C4 | N2 | C5 | 29.2° | 5.4° |
| N4 | C4 | C3 | C2 | 3.3° | 0.0° |
| N4 | C4 | C3 | C1 | 170.4° | 179.9° |
| N4 | C4 | N2 | H4 | 150.8° | 174.6° |
| C6 | C5 | N2 | C4 | 43.5° | 36.8° |
| C6 | C5 | C19 | C18 | 0.3° | 0.5° |
| C6 | C5 | N2 | C19 | 168.6° | 179.7° |
| C6 | C5 | C19 | C20 | 176.5° | 179.8° |
| C6 | C5 | N2 | H4 | 136.5° | 143.1° |
| C17 | C18 | C19 | H11 | 180.0° | 179.7° |
| C17 | C18 | C19 | C5 | 1.7° | 0.6° |
| C17 | C18 | C19 | C20 | 178.1° | 179.7° |
| N6 | C2 | C3 | C4 | 0.8° | 0.1° |
| N6 | C2 | C3 | N | 177.0° | 179.9° |
| N6 | C2 | C3 | C1 | 176.7° | 180.0° |
| N6 | C2 | N | C | 4.8° | 0.0° |
| N6 | C2 | N | N1 | 176.6° | 179.9° |
| C4 | N2 | C5 | H4 | 180.0° | 179.9° |
| C4 | N2 | C5 | C19 | 125.1° | 142.9° |
| N2 | C4 | C3 | C2 | 156.7° | 180.0° |
| N2 | C4 | C3 | C1 | 29.6° | 0.1° |
| C3 | C4 | N2 | C5 | 169.9° | 174.6° |
| C4 | C3 | C2 | C1 | 175.9° | 179.9° |
| C4 | C3 | C2 | N | 176.2° | 180.0° |
| C4 | C3 | C1 | N1 | 174.2° | 179.9° |
| C4 | C3 | C1 | H3 | 5.7° | 0.1° |
| C3 | C4 | N2 | H4 | 10.1° | 5.4° |
| C18 | C19 | C5 | N2 | 168.5° | 179.7° |
| C18 | C19 | C5 | C20 | 176.3° | 179.7° |
| C19 | C18 | C17 | H10 | 179.9° | 179.7° |
| C18 | C19 | C20 | H12 | 91.9° | 89.7° |
| C18 | C19 | C20 | H13 | 148.2° | 30.3° |
| C18 | C19 | C20 | H14 | 28.2° | 150.3° |
| N2 | C5 | C19 | C20 | 7.8° | 0.0° |
| N2 | C5 | C6 | H5 | 8.7° | 0.0° |
| C19 | C5 | C6 | H5 | 176.9° | 179.8° |
| C5 | C19 | C20 | H12 | 91.9° | 90.0° |
| C5 | C19 | C20 | H13 | 28.0° | 150.0° |
| C5 | C19 | C20 | H14 | 148.0° | 30.0° |
| C5 | C19 | C18 | H11 | 178.3° | 179.7° |
| C19 | C5 | N2 | H4 | 54.9° | 37.1° |
| C3 | C2 | N | C | 178.2° | 179.9° |
| C3 | C2 | N | N1 | 0.4° | 0.0° |
| C2 | C3 | C1 | N1 | 0.2° | 0.0° |
| C2 | C3 | C1 | H3 | 179.8° | 180.0° |
| N | C2 | C3 | C1 | 0.3° | 0.1° |
| C2 | N | C | N1 | 178.5° | 179.9° |
| C2 | N | N1 | C1 | 0.3° | 0.0° |
| C2 | N | C | H1 | 178.5° | 90.0° |
| C2 | N | C | H | 61.4° | 30.0° |
| C2 | N | C | H2 | 58.5° | 150.0° |
| C19 | C20 | H12 | H13 | 120.0° | 120.0° |
| C19 | C20 | H12 | H14 | 120.0° | 120.0° |
| C19 | C20 | H13 | H14 | 120.0° | 120.0° |
| C20 | C19 | C18 | H11 | 2.0° | 0.0° |
| C3 | C1 | N1 | N | 0.1° | 0.0° |
| C3 | C1 | N1 | H3 | 180.0° | 179.9° |
| C | N | N1 | C1 | 178.4° | 179.9° |
| N | C | H1 | H | 120.0° | 120.0° |
| N | C | H1 | H2 | 120.0° | 120.0° |
| N | C | H | H2 | 120.0° | 120.0° |
| N1 | N | C | H1 | 0.0° | 90.0° |
| N1 | N | C | H | 120.0° | 150.0° |
| N1 | N | C | H2 | 120.0° | 30.0° |
| N | N1 | C1 | H3 | 179.9° | 179.9° |
| H10 | C17 | C18 | H11 | 0.1° | 0.0° |
| H12 | C20 | H13 | H14 | 120.0° | 120.0° |
| H16 | C24 | C23 | H15 | 0.1° | 0.0° |
| H16 | C24 | C25 | H17 | 0.0° | 0.0° |
| H1 | C | H | H2 | 120.0° | 120.0° |
