XUF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR25 | C22 | sing | 1.89Å | 1.91Å | |
| C22 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | C19 | doub | 1.38Å | 1.37Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| C19 | C18 | sing | 1.51Å | 1.57Å | |
| C18 | C17 | sing | 1.53Å | 1.53Å | |
| C01 | O02 | sing | 1.43Å | 1.38Å | |
| O02 | C03 | sing | 1.43Å | 1.43Å | |
| C17 | N05 | sing | 1.47Å | 1.45Å | |
| C07 | C06 | sing | 1.53Å | 1.50Å | |
| C07 | C08 | sing | 1.53Å | 1.53Å | |
| C04 | N05 | sing | 1.47Å | 1.49Å | |
| C04 | C03 | sing | 1.53Å | 1.54Å | |
| C06 | N05 | sing | 1.47Å | 1.50Å | |
| C06 | C11 | sing | 1.53Å | 1.50Å | |
| C08 | N09 | sing | 1.47Å | 1.45Å | |
| C11 | C10 | sing | 1.53Å | 1.51Å | |
| N09 | C12 | sing | 1.39Å | 1.45Å | |
| N09 | C10 | sing | 1.47Å | 1.47Å | |
| C12 | S16 | sing | 1.71Å | 1.73Å | Aromatic |
| C12 | N13 | doub | 1.30Å | 1.34Å | Aromatic |
| S16 | C15 | sing | 1.76Å | 1.74Å | Aromatic |
| N13 | C14 | sing | 1.32Å | 1.36Å | Aromatic |
| C14 | C15 | doub | 1.33Å | 1.39Å | Aromatic |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.08Å | 1.08Å | |
| C17 | H4 | sing | 1.09Å | 1.10Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C20 | H6 | sing | 1.08Å | 1.08Å | |
| C21 | H7 | sing | 1.08Å | 1.08Å | |
| C24 | H8 | sing | 1.08Å | 1.08Å | |
| C01 | H9 | sing | 1.09Å | 1.10Å | |
| C01 | H10 | sing | 1.09Å | 1.10Å | |
| C01 | H11 | sing | 1.09Å | 1.10Å | |
| C03 | H12 | sing | 1.09Å | 1.10Å | |
| C03 | H13 | sing | 1.09Å | 1.10Å | |
| C04 | H14 | sing | 1.09Å | 1.10Å | |
| C04 | H15 | sing | 1.09Å | 1.10Å | |
| C06 | H16 | sing | 1.09Å | 1.10Å | |
| C07 | H17 | sing | 1.09Å | 1.10Å | |
| C07 | H18 | sing | 1.09Å | 1.10Å | |
| C08 | H19 | sing | 1.09Å | 1.10Å | |
| C08 | H20 | sing | 1.09Å | 1.10Å | |
| C11 | H21 | sing | 1.09Å | 1.10Å | |
| C11 | H22 | sing | 1.09Å | 1.10Å | |
| C14 | H23 | sing | 1.08Å | 1.08Å | |
| C18 | H24 | sing | 1.09Å | 1.10Å | |
| C18 | H25 | sing | 1.09Å | 1.10Å | |
| C23 | H26 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR25 | C22 | C23 | 118.5° | 120.0° |
| BR25 | C22 | C21 | 121.5° | 120.0° |
| C23 | C22 | C21 | 119.9° | 120.0° |
| C22 | C23 | C24 | 120.6° | 120.0° |
| C22 | C23 | H26 | 119.7° | 120.0° |
| C22 | C21 | C20 | 119.6° | 120.0° |
| C22 | C21 | H7 | 120.2° | 120.1° |
| C23 | C24 | C19 | 119.6° | 120.0° |
| C23 | C24 | H8 | 120.2° | 120.0° |
| C24 | C23 | H26 | 119.7° | 120.0° |
| C21 | C20 | C19 | 120.0° | 120.0° |
| C21 | C20 | H6 | 120.0° | 120.0° |
| C20 | C21 | H7 | 120.2° | 120.0° |
| C24 | C19 | C20 | 120.2° | 120.0° |
| C24 | C19 | C18 | 119.1° | 119.9° |
| C19 | C24 | H8 | 120.2° | 120.0° |
| C20 | C19 | C18 | 120.6° | 120.0° |
| C19 | C20 | H6 | 120.0° | 120.0° |
| C19 | C18 | C17 | 110.7° | 109.5° |
| C19 | C18 | H24 | 109.1° | 109.4° |
| C19 | C18 | H25 | 109.2° | 109.5° |
| C18 | C17 | N05 | 111.9° | 109.5° |
| C18 | C17 | H4 | 108.9° | 109.5° |
| C18 | C17 | H5 | 108.9° | 109.5° |
| C17 | C18 | H24 | 109.2° | 109.5° |
| C17 | C18 | H25 | 109.1° | 109.5° |
| C01 | O02 | C03 | 113.8° | 114.0° |
| O02 | C01 | H9 | 109.5° | 109.5° |
| O02 | C01 | H10 | 109.5° | 109.5° |
| O02 | C01 | H11 | 109.5° | 109.5° |
| O02 | C03 | C04 | 108.5° | 109.5° |
| O02 | C03 | H12 | 109.7° | 109.4° |
| O02 | C03 | H13 | 109.7° | 109.5° |
| C17 | N05 | C04 | 107.6° | 110.9° |
| C17 | N05 | C06 | 108.5° | 111.0° |
| N05 | C17 | H4 | 108.9° | 109.5° |
| N05 | C17 | H5 | 108.9° | 109.4° |
| C06 | C07 | C08 | 117.9° | 109.3° |
| C07 | C06 | N05 | 108.4° | 109.5° |
| C07 | C06 | C11 | 117.1° | 109.1° |
| C07 | C06 | H16 | 106.9° | 109.5° |
| C06 | C07 | H17 | 107.3° | 109.5° |
| C06 | C07 | H18 | 107.3° | 109.4° |
| C07 | C08 | N09 | 114.0° | 109.5° |
| C08 | C07 | H17 | 107.3° | 109.5° |
| C08 | C07 | H18 | 107.3° | 109.5° |
| C07 | C08 | H19 | 108.3° | 109.5° |
| C07 | C08 | H20 | 108.3° | 109.5° |
| N05 | C04 | C03 | 110.0° | 109.4° |
| C04 | N05 | C06 | 110.1° | 111.0° |
| N05 | C04 | H14 | 109.4° | 109.6° |
| N05 | C04 | H15 | 109.4° | 109.5° |
| C04 | C03 | H12 | 109.7° | 109.5° |
| C04 | C03 | H13 | 109.7° | 109.4° |
| C03 | C04 | H14 | 109.3° | 109.5° |
| C03 | C04 | H15 | 109.4° | 109.4° |
| N05 | C06 | C11 | 110.0° | 109.5° |
| N05 | C06 | H16 | 107.0° | 109.6° |
| C06 | C11 | C10 | 115.3° | 109.3° |
| C11 | C06 | H16 | 106.9° | 109.5° |
| C06 | C11 | H21 | 108.0° | 109.5° |
| C06 | C11 | H22 | 108.0° | 109.5° |
| C08 | N09 | C12 | 116.8° | 111.0° |
| C08 | N09 | C10 | 111.3° | 111.2° |
| N09 | C08 | H19 | 108.3° | 109.4° |
| N09 | C08 | H20 | 108.3° | 109.4° |
| C11 | C10 | N09 | 110.2° | 109.5° |
| C11 | C10 | H1 | 109.2° | 109.4° |
| C11 | C10 | H2 | 109.3° | 109.5° |
| C10 | C11 | H21 | 108.0° | 109.5° |
| C10 | C11 | H22 | 108.0° | 109.5° |
| C12 | N09 | C10 | 120.9° | 111.0° |
| N09 | C12 | S16 | 127.2° | 124.9° |
| N09 | C12 | N13 | 125.4° | 124.9° |
| N09 | C10 | H1 | 109.3° | 109.5° |
| N09 | C10 | H2 | 109.3° | 109.5° |
| S16 | C12 | N13 | 107.3° | 110.1° |
| C12 | S16 | C15 | 95.0° | 90.3° |
| C12 | N13 | C14 | 116.2° | 116.9° |
| S16 | C15 | C14 | 105.5° | 108.1° |
| S16 | C15 | H3 | 127.3° | 126.0° |
| N13 | C14 | C15 | 115.9° | 114.5° |
| N13 | C14 | H23 | 122.0° | 122.7° |
| C14 | C15 | H3 | 127.3° | 125.9° |
| C15 | C14 | H23 | 122.1° | 122.7° |
| H1 | C10 | H2 | 109.5° | 109.4° |
| H4 | C17 | H5 | 109.5° | 109.5° |
| H9 | C01 | H10 | 109.4° | 109.5° |
| H9 | C01 | H11 | 109.5° | 109.4° |
| H10 | C01 | H11 | 109.5° | 109.4° |
| H12 | C03 | H13 | 109.4° | 109.5° |
| H14 | C04 | H15 | 109.5° | 109.4° |
| H17 | C07 | H18 | 109.5° | 109.5° |
| H19 | C08 | H20 | 109.5° | 109.4° |
| H21 | C11 | H22 | 109.5° | 109.5° |
| H24 | C18 | H25 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR25 | C22 | C23 | C21 | 179.8° | 179.9° |
| BR25 | C22 | C23 | C24 | 179.9° | 179.7° |
| BR25 | C22 | C21 | C20 | 179.9° | 179.9° |
| BR25 | C22 | C21 | H7 | 0.1° | 0.0° |
| BR25 | C22 | C23 | H26 | 0.1° | 0.0° |
| C22 | C23 | C24 | H26 | 180.0° | 179.7° |
| C23 | C22 | C21 | C20 | 0.1° | 0.0° |
| C22 | C23 | C24 | C19 | 0.2° | 0.5° |
| C23 | C22 | C21 | H7 | 179.9° | 180.0° |
| C22 | C23 | C24 | H8 | 179.8° | 180.0° |
| C21 | C22 | C23 | C24 | 0.0° | 0.2° |
| C22 | C21 | C20 | H7 | 180.0° | 180.0° |
| C22 | C21 | C20 | C19 | 0.2° | 0.0° |
| C22 | C21 | C20 | H6 | 179.9° | 179.7° |
| C21 | C22 | C23 | H26 | 180.0° | 180.0° |
| C23 | C24 | C19 | H8 | 180.0° | 179.5° |
| C23 | C24 | C19 | C20 | 0.4° | 0.5° |
| C23 | C24 | C19 | C18 | 179.7° | 179.5° |
| C21 | C20 | C19 | C24 | 0.4° | 0.3° |
| C21 | C20 | C19 | H6 | 180.0° | 179.7° |
| C21 | C20 | C19 | C18 | 179.6° | 179.7° |
| C24 | C19 | C20 | C18 | 179.2° | 180.0° |
| C24 | C19 | C18 | C17 | 117.6° | 90.1° |
| C24 | C19 | C20 | H6 | 179.6° | 180.0° |
| C24 | C19 | C18 | H24 | 2.6° | 150.0° |
| C24 | C19 | C18 | H25 | 122.2° | 30.0° |
| C19 | C24 | C23 | H26 | 179.8° | 179.8° |
| C20 | C19 | C18 | C17 | 61.6° | 89.9° |
| C19 | C20 | C21 | H7 | 179.9° | 180.0° |
| C20 | C19 | C24 | H8 | 179.6° | 180.0° |
| C20 | C19 | C18 | H24 | 178.2° | 30.0° |
| C20 | C19 | C18 | H25 | 58.6° | 149.9° |
| C19 | C18 | C17 | H24 | 120.2° | 119.9° |
| C19 | C18 | C17 | H25 | 120.2° | 120.1° |
| C19 | C18 | C17 | N05 | 176.3° | 180.0° |
| C19 | C18 | C17 | H4 | 63.3° | 60.0° |
| C19 | C18 | C17 | H5 | 56.0° | 60.1° |
| C18 | C19 | C20 | H6 | 0.4° | 0.0° |
| C18 | C19 | C24 | H8 | 0.3° | 0.0° |
| C19 | C18 | H24 | H25 | 119.4° | 120.0° |
| C18 | C17 | N05 | H4 | 120.4° | 120.1° |
| C18 | C17 | N05 | H5 | 120.4° | 120.0° |
| C18 | C17 | N05 | C04 | 60.4° | 66.1° |
| C18 | C17 | N05 | C06 | 58.7° | 170.0° |
| C18 | C17 | H4 | H5 | 118.9° | 120.0° |
| C17 | C18 | H24 | H25 | 119.4° | 120.0° |
| C01 | O02 | C03 | C04 | 172.0° | 180.0° |
| O02 | C01 | H9 | H10 | 120.0° | 120.1° |
| O02 | C01 | H9 | H11 | 120.0° | 120.0° |
| O02 | C01 | H10 | H11 | 120.0° | 120.0° |
| C01 | O02 | C03 | H12 | 52.1° | 60.0° |
| C01 | O02 | C03 | H13 | 68.2° | 60.0° |
| O02 | C03 | C04 | N05 | 107.1° | 57.2° |
| O02 | C03 | C04 | H12 | 119.9° | 120.0° |
| O02 | C03 | C04 | H13 | 119.9° | 120.0° |
| C03 | O02 | C01 | H9 | 180.0° | 179.9° |
| C03 | O02 | C01 | H10 | 60.0° | 60.0° |
| C03 | O02 | C01 | H11 | 60.0° | 60.0° |
| O02 | C03 | H12 | H13 | 120.4° | 120.0° |
| O02 | C03 | C04 | H14 | 13.0° | 177.3° |
| O02 | C03 | C04 | H15 | 132.8° | 62.8° |
| C17 | N05 | C06 | C07 | 55.8° | 28.4° |
| C17 | N05 | C04 | C06 | 118.1° | 123.9° |
| C17 | N05 | C04 | C03 | 66.5° | 163.3° |
| C17 | N05 | C06 | C11 | 175.0° | 148.0° |
| N05 | C17 | H4 | H5 | 118.9° | 120.0° |
| C17 | N05 | C04 | H14 | 53.6° | 76.7° |
| C17 | N05 | C04 | H15 | 173.5° | 43.3° |
| C17 | N05 | C06 | H16 | 59.2° | 91.8° |
| N05 | C17 | C18 | H24 | 56.1° | 60.1° |
| N05 | C17 | C18 | H25 | 63.5° | 59.9° |
| C06 | C07 | C08 | H17 | 121.2° | 120.0° |
| C06 | C07 | C08 | H18 | 121.2° | 119.9° |
| C07 | C06 | N05 | C04 | 173.4° | 152.2° |
| C07 | C06 | N05 | C11 | 129.2° | 119.7° |
| C07 | C06 | N05 | H16 | 115.0° | 120.2° |
| C07 | C06 | C11 | H16 | 119.9° | 119.9° |
| C06 | C07 | C08 | N09 | 2.6° | 59.2° |
| C07 | C06 | C11 | C10 | 4.5° | 57.7° |
| C06 | C07 | H17 | H18 | 116.2° | 120.0° |
| C06 | C07 | C08 | H19 | 123.2° | 179.2° |
| C06 | C07 | C08 | H20 | 118.1° | 60.8° |
| C07 | C06 | C11 | H21 | 116.3° | 62.3° |
| C07 | C06 | C11 | H22 | 125.4° | 177.6° |
| C08 | C07 | C06 | N05 | 148.8° | 62.2° |
| C08 | C07 | C06 | C11 | 23.6° | 57.7° |
| C07 | C08 | N09 | H19 | 120.7° | 120.0° |
| C07 | C08 | N09 | H20 | 120.7° | 120.1° |
| C07 | C08 | N09 | C12 | 167.4° | 174.1° |
| C07 | C08 | N09 | C10 | 48.0° | 61.8° |
| C08 | C07 | C06 | H16 | 96.2° | 177.6° |
| C08 | C07 | H17 | H18 | 116.2° | 120.1° |
| C07 | C08 | H19 | H20 | 117.9° | 120.1° |
| N05 | C04 | C03 | H14 | 120.1° | 120.1° |
| N05 | C04 | C03 | H15 | 120.1° | 120.0° |
| C04 | N05 | C06 | C11 | 57.4° | 88.1° |
| C04 | N05 | C17 | H4 | 179.3° | 53.9° |
| C04 | N05 | C17 | H5 | 60.0° | 173.9° |
| N05 | C04 | C03 | H12 | 12.7° | 177.2° |
| N05 | C04 | C03 | H13 | 133.0° | 62.8° |
| N05 | C04 | H14 | H15 | 119.8° | 120.1° |
| C04 | N05 | C06 | H16 | 58.4° | 32.0° |
| C03 | C04 | N05 | C06 | 175.4° | 72.9° |
| C04 | C03 | H12 | H13 | 120.4° | 120.0° |
| C03 | C04 | H14 | H15 | 119.8° | 119.9° |
| N05 | C06 | C11 | H16 | 115.8° | 120.2° |
| N05 | C06 | C11 | C10 | 128.9° | 62.2° |
| C06 | N05 | C17 | H4 | 61.6° | 69.9° |
| C06 | N05 | C17 | H5 | 179.1° | 50.0° |
| C06 | N05 | C04 | H14 | 64.5° | 47.2° |
| C06 | N05 | C04 | H15 | 55.3° | 167.2° |
| N05 | C06 | C07 | H17 | 90.0° | 177.8° |
| N05 | C06 | C07 | H18 | 27.6° | 57.7° |
| N05 | C06 | C11 | H21 | 8.0° | 177.8° |
| N05 | C06 | C11 | H22 | 110.3° | 57.7° |
| C06 | C11 | C10 | H21 | 120.9° | 120.0° |
| C06 | C11 | C10 | H22 | 120.8° | 119.9° |
| C06 | C11 | C10 | N09 | 39.4° | 59.2° |
| C06 | C11 | C10 | H1 | 80.7° | 60.9° |
| C06 | C11 | C10 | H2 | 159.5° | 179.3° |
| C11 | C06 | C07 | H17 | 144.8° | 62.3° |
| C11 | C06 | C07 | H18 | 97.5° | 177.6° |
| C06 | C11 | H21 | H22 | 117.3° | 120.1° |
| C08 | N09 | C10 | C11 | 67.6° | 61.7° |
| C08 | N09 | C12 | C10 | 141.0° | 124.2° |
| C08 | N09 | C12 | S16 | 159.3° | 180.0° |
| C08 | N09 | C12 | N13 | 20.1° | 0.4° |
| C08 | N09 | C10 | H1 | 52.5° | 58.3° |
| C08 | N09 | C10 | H2 | 172.3° | 178.2° |
| N09 | C08 | C07 | H17 | 118.6° | 60.7° |
| N09 | C08 | C07 | H18 | 123.8° | 179.1° |
| N09 | C08 | H19 | H20 | 117.9° | 119.9° |
| C11 | C10 | N09 | C12 | 149.5° | 174.2° |
| C11 | C10 | N09 | H1 | 120.1° | 120.0° |
| C11 | C10 | N09 | H2 | 120.1° | 120.0° |
| C11 | C10 | H1 | H2 | 119.6° | 119.9° |
| C10 | C11 | C06 | H16 | 115.3° | 177.6° |
| C10 | C11 | H21 | H22 | 117.3° | 120.1° |
| N09 | C12 | S16 | N13 | 179.5° | 179.6° |
| N09 | C12 | S16 | C15 | 179.7° | 180.0° |
| N09 | C12 | N13 | C14 | 179.8° | 180.0° |
| C12 | N09 | C10 | H1 | 90.4° | 65.8° |
| C12 | N09 | C10 | H2 | 29.4° | 54.1° |
| C12 | N09 | C08 | H19 | 46.7° | 54.1° |
| C12 | N09 | C08 | H20 | 72.0° | 65.8° |
| C10 | N09 | C12 | S16 | 59.7° | 55.8° |
| C10 | N09 | C12 | N13 | 120.9° | 124.6° |
| N09 | C10 | H1 | H2 | 119.7° | 120.0° |
| C10 | N09 | C08 | H19 | 168.7° | 178.2° |
| C10 | N09 | C08 | H20 | 72.6° | 58.3° |
| N09 | C10 | C11 | H21 | 160.3° | 60.8° |
| N09 | C10 | C11 | H22 | 81.4° | 179.1° |
| S16 | C12 | N13 | C14 | 0.3° | 0.3° |
| C12 | S16 | C15 | C14 | 0.2° | 0.3° |
| C12 | S16 | C15 | H3 | 179.8° | 179.9° |
| N13 | C12 | S16 | C15 | 0.3° | 0.4° |
| C12 | N13 | C14 | C15 | 0.2° | 0.1° |
| C12 | N13 | C14 | H23 | 179.9° | 180.0° |
| S16 | C15 | C14 | N13 | 0.1° | 0.2° |
| S16 | C15 | C14 | H3 | 180.0° | 179.7° |
| S16 | C15 | C14 | H23 | 179.9° | 179.7° |
| N13 | C14 | C15 | H23 | 180.0° | 179.9° |
| N13 | C14 | C15 | H3 | 180.0° | 179.9° |
| H1 | C10 | C11 | H21 | 40.2° | 179.2° |
| H1 | C10 | C11 | H22 | 158.5° | 59.0° |
| H2 | C10 | C11 | H21 | 79.6° | 59.3° |
| H2 | C10 | C11 | H22 | 38.7° | 60.8° |
| H3 | C15 | C14 | H23 | 0.1° | 0.0° |
| H4 | C17 | C18 | H24 | 176.5° | 60.0° |
| H4 | C17 | C18 | H25 | 56.9° | 180.0° |
| H5 | C17 | C18 | H24 | 64.2° | NaN° |
| H5 | C17 | C18 | H25 | 176.2° | 60.0° |
| H6 | C20 | C21 | H7 | 0.1° | 0.3° |
| H8 | C24 | C23 | H26 | 0.2° | 0.3° |
| H9 | C01 | H10 | H11 | 120.0° | 120.0° |
| H12 | C03 | C04 | H14 | 132.8° | 62.7° |
| H12 | C03 | C04 | H15 | 107.3° | 57.2° |
| H13 | C03 | C04 | H14 | 106.9° | 57.3° |
| H13 | C03 | C04 | H15 | 12.9° | 177.2° |
| H16 | C06 | C07 | H17 | 25.0° | 57.6° |
| H16 | C06 | C07 | H18 | 142.6° | 62.5° |
| H16 | C06 | C11 | H21 | 123.8° | 57.6° |
| H16 | C06 | C11 | H22 | 5.5° | 62.5° |
| H17 | C07 | C08 | H19 | 2.1° | 59.2° |
| H17 | C07 | C08 | H20 | 120.7° | 179.2° |
| H18 | C07 | C08 | H19 | 115.6° | 60.9° |
| H18 | C07 | C08 | H20 | 3.1° | 59.1° |
