XEF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O03 | C24 | doub | 1.21Å | 1.18Å | |
| N07 | C24 | sing | 1.34Å | 1.50Å | |
| N07 | C19 | sing | 1.40Å | 1.51Å | |
| C24 | C21 | sing | 1.51Å | 1.52Å | |
| N06 | S02 | sing | 1.69Å | 1.55Å | Aromatic |
| N06 | C14 | doub | 1.29Å | 1.44Å | Aromatic |
| S02 | C22 | sing | 1.77Å | 1.55Å | Aromatic |
| C19 | C23 | doub | 1.39Å | 1.55Å | Aromatic |
| C19 | C17 | sing | 1.39Å | 1.51Å | Aromatic |
| C23 | C20 | sing | 1.38Å | 1.54Å | Aromatic |
| C21 | C17 | sing | 1.51Å | 1.50Å | |
| C17 | C18 | doub | 1.38Å | 1.56Å | Aromatic |
| C08 | C10 | sing | 1.53Å | 1.54Å | |
| C08 | N04 | sing | 1.47Å | 1.37Å | |
| C20 | CL01 | sing | 1.74Å | 1.79Å | |
| C20 | C15 | doub | 1.38Å | 1.56Å | Aromatic |
| C10 | N05 | sing | 1.47Å | 1.45Å | |
| C12 | N04 | sing | 1.47Å | 1.28Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C14 | N05 | sing | 1.40Å | 1.46Å | |
| C14 | C16 | sing | 1.46Å | 1.60Å | Aromatic |
| C18 | C15 | sing | 1.38Å | 1.53Å | Aromatic |
| C15 | C13 | sing | 1.51Å | 1.56Å | |
| C22 | C26 | doub | 1.39Å | 1.55Å | Aromatic |
| C22 | C16 | sing | 1.41Å | 1.45Å | Aromatic |
| N04 | C09 | sing | 1.47Å | 1.38Å | |
| N05 | C11 | sing | 1.47Å | 1.45Å | |
| C26 | C28 | sing | 1.38Å | 1.53Å | Aromatic |
| C09 | C11 | sing | 1.53Å | 1.53Å | |
| C16 | C25 | doub | 1.41Å | 1.57Å | Aromatic |
| C28 | C27 | doub | 1.39Å | 1.52Å | Aromatic |
| C25 | C27 | sing | 1.36Å | 1.50Å | Aromatic |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C08 | H7 | sing | 1.09Å | 1.10Å | |
| C08 | H8 | sing | 1.09Å | 1.10Å | |
| C09 | H9 | sing | 1.09Å | 1.10Å | |
| C09 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.08Å | 1.08Å | |
| C21 | H14 | sing | 1.09Å | 1.10Å | |
| C21 | H15 | sing | 1.09Å | 1.10Å | |
| C23 | H16 | sing | 1.08Å | 1.08Å | |
| C25 | H17 | sing | 1.08Å | 1.08Å | |
| C26 | H18 | sing | 1.08Å | 1.08Å | |
| C27 | H19 | sing | 1.08Å | 1.08Å | |
| C28 | H20 | sing | 1.08Å | 1.08Å | |
| N07 | H22 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O03 | C24 | N07 | 126.0° | 126.5° |
| O03 | C24 | C21 | 126.2° | 126.4° |
| C24 | N07 | C19 | 108.0° | 112.3° |
| N07 | C24 | C21 | 107.8° | 107.1° |
| C24 | N07 | H22 | 126.0° | 123.9° |
| N07 | C19 | C23 | 131.5° | 130.9° |
| N07 | C19 | C17 | 108.2° | 110.2° |
| C19 | N07 | H22 | 126.0° | 123.9° |
| C24 | C21 | C17 | 108.1° | 104.0° |
| C24 | C21 | H14 | 109.8° | 110.5° |
| C24 | C21 | H15 | 109.8° | 110.7° |
| S02 | N06 | C14 | 107.9° | 109.0° |
| N06 | S02 | C22 | 107.8° | 96.2° |
| N06 | C14 | N05 | 126.8° | 121.2° |
| N06 | C14 | C16 | 108.1° | 117.6° |
| S02 | C22 | C26 | 132.5° | 133.4° |
| S02 | C22 | C16 | 107.6° | 105.6° |
| C23 | C19 | C17 | 120.4° | 119.0° |
| C19 | C23 | C20 | 120.1° | 120.1° |
| C19 | C23 | H16 | 120.0° | 119.9° |
| C19 | C17 | C21 | 107.9° | 106.4° |
| C19 | C17 | C18 | 120.2° | 120.8° |
| C23 | C20 | CL01 | 119.8° | 119.8° |
| C23 | C20 | C15 | 119.8° | 120.3° |
| C20 | C23 | H16 | 120.0° | 119.9° |
| C21 | C17 | C18 | 131.9° | 132.8° |
| C17 | C21 | H14 | 109.8° | 110.5° |
| C17 | C21 | H15 | 109.8° | 110.6° |
| C17 | C18 | C15 | 119.8° | 119.9° |
| C17 | C18 | H13 | 120.1° | 120.1° |
| C10 | C08 | N04 | 114.2° | 109.4° |
| C08 | C10 | N05 | 111.1° | 109.4° |
| C10 | C08 | H7 | 108.3° | 109.5° |
| C10 | C08 | H8 | 108.3° | 109.5° |
| C08 | C10 | H11 | 109.1° | 109.5° |
| C08 | C10 | H12 | 109.1° | 109.5° |
| C08 | N04 | C12 | 108.5° | 111.0° |
| C08 | N04 | C09 | 113.2° | 110.9° |
| N04 | C08 | H7 | 108.2° | 109.5° |
| N04 | C08 | H8 | 108.3° | 109.5° |
| CL01 | C20 | C15 | 120.3° | 119.8° |
| C20 | C15 | C18 | 119.7° | 119.8° |
| C20 | C15 | C13 | 120.3° | 120.1° |
| C10 | N05 | C14 | 125.6° | 111.0° |
| C10 | N05 | C11 | 110.4° | 110.9° |
| N05 | C10 | H11 | 109.0° | 109.5° |
| N05 | C10 | H12 | 109.1° | 109.5° |
| N04 | C12 | C13 | 110.9° | 109.5° |
| C12 | N04 | C09 | 110.0° | 111.0° |
| N04 | C12 | H3 | 109.1° | 109.5° |
| N04 | C12 | H4 | 109.1° | 109.5° |
| C12 | C13 | C15 | 109.7° | 109.5° |
| C12 | C13 | H1 | 109.4° | 109.5° |
| C12 | C13 | H2 | 109.4° | 109.5° |
| C13 | C12 | H3 | 109.1° | 109.4° |
| C13 | C12 | H4 | 109.1° | 109.4° |
| N05 | C14 | C16 | 125.1° | 121.2° |
| C14 | N05 | C11 | 124.0° | 111.0° |
| C14 | C16 | C22 | 108.5° | 111.5° |
| C14 | C16 | C25 | 130.5° | 130.5° |
| C18 | C15 | C13 | 119.9° | 120.1° |
| C15 | C18 | H13 | 120.1° | 120.0° |
| C15 | C13 | H1 | 109.4° | 109.5° |
| C15 | C13 | H2 | 109.4° | 109.5° |
| C26 | C22 | C16 | 119.9° | 120.9° |
| C22 | C26 | C28 | 119.8° | 119.6° |
| C22 | C26 | H18 | 120.1° | 120.2° |
| C22 | C16 | C25 | 121.0° | 117.9° |
| N04 | C09 | C11 | 112.8° | 109.4° |
| N04 | C09 | H9 | 108.6° | 109.5° |
| N04 | C09 | H10 | 108.6° | 109.5° |
| N05 | C11 | C09 | 111.1° | 109.3° |
| N05 | C11 | H5 | 109.1° | 109.4° |
| N05 | C11 | H6 | 109.1° | 109.5° |
| C26 | C28 | C27 | 120.2° | 120.0° |
| C28 | C26 | H18 | 120.1° | 120.2° |
| C26 | C28 | H20 | 119.9° | 120.0° |
| C09 | C11 | H5 | 109.1° | 109.5° |
| C09 | C11 | H6 | 109.1° | 109.5° |
| C11 | C09 | H9 | 108.6° | 109.5° |
| C11 | C09 | H10 | 108.7° | 109.4° |
| C16 | C25 | C27 | 119.6° | 120.4° |
| C16 | C25 | H17 | 120.2° | 119.8° |
| C28 | C27 | C25 | 119.6° | 121.2° |
| C28 | C27 | H19 | 120.2° | 119.4° |
| C27 | C28 | H20 | 119.9° | 120.0° |
| C27 | C25 | H17 | 120.2° | 119.8° |
| C25 | C27 | H19 | 120.2° | 119.5° |
| H1 | C13 | H2 | 109.5° | 109.4° |
| H3 | C12 | H4 | 109.5° | 109.5° |
| H5 | C11 | H6 | 109.5° | 109.5° |
| H7 | C08 | H8 | 109.5° | 109.5° |
| H9 | C09 | H10 | 109.5° | 109.5° |
| H11 | C10 | H12 | 109.5° | 109.5° |
| H14 | C21 | H15 | 109.5° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O03 | C24 | N07 | C21 | 180.0° | 179.9° |
| O03 | C24 | N07 | C19 | 180.0° | 179.9° |
| O03 | C24 | C21 | C17 | 180.0° | 180.0° |
| O03 | C24 | C21 | H14 | 60.2° | 61.4° |
| O03 | C24 | C21 | H15 | 60.2° | 61.3° |
| O03 | C24 | N07 | H22 | 0.0° | 0.1° |
| C24 | N07 | C19 | H22 | 180.0° | 179.9° |
| C24 | N07 | C19 | C23 | 180.0° | 179.7° |
| C24 | N07 | C19 | C17 | 0.1° | 0.1° |
| N07 | C24 | C21 | C17 | 0.0° | 0.1° |
| N07 | C24 | C21 | H14 | 119.8° | 118.7° |
| N07 | C24 | C21 | H15 | 119.8° | 118.6° |
| C19 | N07 | C24 | C21 | 0.0° | 0.2° |
| N07 | C19 | C23 | C17 | 179.9° | 179.6° |
| N07 | C19 | C23 | C20 | 180.0° | 179.9° |
| N07 | C19 | C17 | C21 | 0.1° | 0.0° |
| N07 | C19 | C17 | C18 | 179.9° | 180.0° |
| N07 | C19 | C23 | H16 | 0.0° | 0.4° |
| C24 | C21 | C17 | C19 | 0.1° | 0.0° |
| C24 | C21 | C17 | H14 | 119.8° | 118.6° |
| C24 | C21 | C17 | H15 | 119.8° | 118.8° |
| C24 | C21 | C17 | C18 | 179.9° | 179.9° |
| C24 | C21 | H14 | H15 | 120.7° | 122.8° |
| C21 | C24 | N07 | H22 | 180.0° | 180.0° |
| S02 | N06 | C14 | N05 | 179.6° | 179.9° |
| S02 | N06 | C14 | C16 | 0.1° | 0.5° |
| N06 | S02 | C22 | C26 | 179.9° | 179.8° |
| N06 | S02 | C22 | C16 | 0.0° | 0.2° |
| C14 | N06 | S02 | C22 | 0.1° | 0.4° |
| N06 | C14 | N05 | C10 | 37.6° | 0.3° |
| N06 | C14 | N05 | C16 | 179.4° | 179.6° |
| N06 | C14 | C16 | C22 | 0.1° | 0.3° |
| N06 | C14 | N05 | C11 | 141.1° | 123.5° |
| N06 | C14 | C16 | C25 | 179.9° | 179.7° |
| S02 | C22 | C16 | C14 | 0.0° | 0.0° |
| S02 | C22 | C26 | C16 | 179.9° | 179.9° |
| S02 | C22 | C26 | C28 | 179.9° | 179.9° |
| S02 | C22 | C16 | C25 | 180.0° | 180.0° |
| S02 | C22 | C26 | H18 | 0.1° | 0.1° |
| C19 | C23 | C20 | H16 | 180.0° | 179.7° |
| C23 | C19 | C17 | C21 | 180.0° | 179.7° |
| C23 | C19 | C17 | C18 | 0.1° | 0.3° |
| C19 | C23 | C20 | CL01 | 180.0° | 180.0° |
| C19 | C23 | C20 | C15 | 0.0° | 0.1° |
| C23 | C19 | N07 | H22 | 0.1° | 0.4° |
| C17 | C19 | C23 | C20 | 0.0° | 0.3° |
| C19 | C17 | C21 | C18 | 179.9° | 180.0° |
| C19 | C17 | C18 | C15 | 0.2° | 0.0° |
| C19 | C17 | C18 | H13 | 179.8° | 180.0° |
| C19 | C17 | C21 | H14 | 119.7° | 118.6° |
| C19 | C17 | C21 | H15 | 119.8° | 118.8° |
| C17 | C19 | C23 | H16 | 179.9° | 180.0° |
| C17 | C19 | N07 | H22 | 180.0° | 180.0° |
| C23 | C20 | CL01 | C15 | 180.0° | 179.9° |
| C23 | C20 | C15 | C18 | 0.1° | 0.2° |
| C23 | C20 | C15 | C13 | 179.9° | 180.0° |
| C21 | C17 | C18 | C15 | 180.0° | 180.0° |
| C21 | C17 | C18 | H13 | 0.0° | 0.0° |
| C17 | C21 | H14 | H15 | 120.6° | 122.7° |
| C17 | C18 | C15 | C20 | 0.1° | 0.2° |
| C17 | C18 | C15 | H13 | 180.0° | 180.0° |
| C17 | C18 | C15 | C13 | 180.0° | 180.0° |
| C18 | C17 | C21 | H14 | 60.1° | 61.4° |
| C18 | C17 | C21 | H15 | 60.3° | 61.2° |
| C10 | C08 | N04 | H7 | 120.7° | 120.0° |
| C10 | C08 | N04 | H8 | 120.7° | 120.0° |
| C08 | C10 | N05 | H11 | 120.2° | 120.0° |
| C08 | C10 | N05 | H12 | 120.3° | 120.0° |
| C10 | C08 | N04 | C12 | 174.3° | 176.8° |
| C08 | C10 | N05 | C14 | 127.2° | 176.8° |
| C10 | C08 | N04 | C09 | 51.9° | 59.3° |
| C08 | C10 | N05 | C11 | 51.7° | 59.3° |
| C10 | C08 | H7 | H8 | 117.8° | 120.1° |
| C08 | C10 | H11 | H12 | 119.2° | 120.1° |
| N04 | C08 | C10 | N05 | 51.3° | 58.4° |
| C08 | N04 | C12 | C09 | 124.3° | 123.7° |
| C08 | N04 | C12 | C13 | 176.4° | 170.0° |
| C08 | N04 | C09 | C11 | 53.3° | 59.4° |
| C08 | N04 | C12 | H3 | 63.4° | 70.0° |
| C08 | N04 | C12 | H4 | 56.2° | 50.0° |
| N04 | C08 | H7 | H8 | 117.8° | 120.0° |
| C08 | N04 | C09 | H9 | 173.8° | 60.6° |
| C08 | N04 | C09 | H10 | 67.2° | 179.3° |
| N04 | C08 | C10 | H11 | 171.5° | 178.4° |
| N04 | C08 | C10 | H12 | 69.0° | 61.5° |
| CL01 | C20 | C15 | C18 | 180.0° | 179.8° |
| CL01 | C20 | C15 | C13 | 0.1° | 0.1° |
| CL01 | C20 | C23 | H16 | 0.0° | 0.3° |
| C20 | C15 | C13 | C12 | 72.1° | 80.2° |
| C20 | C15 | C18 | C13 | 179.9° | 179.8° |
| C20 | C15 | C13 | H1 | 167.8° | 39.8° |
| C20 | C15 | C13 | H2 | 47.9° | 159.7° |
| C20 | C15 | C18 | H13 | 179.9° | 179.8° |
| C15 | C20 | C23 | H16 | 180.0° | 179.8° |
| C10 | N05 | C14 | C11 | 178.7° | 123.8° |
| C10 | N05 | C14 | C16 | 143.0° | 180.0° |
| C10 | N05 | C11 | C09 | 53.7° | 59.3° |
| C10 | N05 | C11 | H5 | 173.9° | 60.7° |
| C10 | N05 | C11 | H6 | 66.6° | 179.3° |
| N05 | C10 | C08 | H7 | 172.0° | 178.3° |
| N05 | C10 | C08 | H8 | 69.4° | 61.6° |
| N05 | C10 | H11 | H12 | 119.2° | 120.0° |
| N04 | C12 | C13 | H3 | 120.2° | 120.0° |
| N04 | C12 | C13 | H4 | 120.2° | 120.0° |
| N04 | C12 | C13 | C15 | 167.3° | 180.0° |
| C12 | N04 | C09 | C11 | 174.8° | 176.8° |
| N04 | C12 | C13 | H1 | 47.3° | 60.0° |
| N04 | C12 | C13 | H2 | 72.7° | 60.0° |
| N04 | C12 | H3 | H4 | 119.4° | 120.1° |
| C12 | N04 | C08 | H7 | 65.0° | 56.9° |
| C12 | N04 | C08 | H8 | 53.6° | 63.2° |
| C12 | N04 | C09 | H9 | 64.7° | 63.2° |
| C12 | N04 | C09 | H10 | 54.3° | 56.9° |
| C12 | C13 | C15 | C18 | 108.0° | 100.0° |
| C12 | C13 | C15 | H1 | 120.0° | 120.0° |
| C12 | C13 | C15 | H2 | 120.0° | 120.0° |
| C13 | C12 | N04 | C09 | 52.0° | 66.2° |
| C12 | C13 | H1 | H2 | 119.9° | 120.0° |
| C13 | C12 | H3 | H4 | 119.4° | 119.9° |
| N05 | C14 | C16 | C22 | 179.6° | 180.0° |
| C14 | N05 | C11 | C09 | 125.2° | 176.8° |
| N05 | C14 | C16 | C25 | 0.4° | 0.0° |
| C14 | N05 | C11 | H5 | 4.9° | 63.3° |
| C14 | N05 | C11 | H6 | 114.6° | 56.8° |
| C14 | N05 | C10 | H11 | 6.9° | 56.8° |
| C14 | N05 | C10 | H12 | 112.6° | 63.2° |
| C14 | C16 | C22 | C26 | 179.9° | 180.0° |
| C14 | C16 | C22 | C25 | 180.0° | 180.0° |
| C16 | C14 | N05 | C11 | 38.4° | 56.1° |
| C14 | C16 | C25 | C27 | 179.9° | 179.9° |
| C14 | C16 | C25 | H17 | 0.1° | 0.0° |
| C18 | C15 | C13 | H1 | 12.0° | 140.0° |
| C18 | C15 | C13 | H2 | 132.0° | 20.1° |
| C15 | C13 | H1 | H2 | 119.9° | 120.0° |
| C15 | C13 | C12 | H3 | 72.5° | 60.0° |
| C15 | C13 | C12 | H4 | 47.1° | 60.0° |
| C13 | C15 | C18 | H13 | 0.0° | 0.1° |
| C22 | C26 | C28 | H18 | 180.0° | 180.0° |
| C26 | C22 | C16 | C25 | 0.1° | 0.1° |
| C22 | C26 | C28 | C27 | 0.3° | 0.1° |
| C22 | C26 | C28 | H20 | 179.7° | 180.0° |
| C16 | C22 | C26 | C28 | 0.2° | 0.0° |
| C22 | C16 | C25 | C27 | 0.1° | 0.0° |
| C22 | C16 | C25 | H17 | 179.9° | 180.0° |
| C16 | C22 | C26 | H18 | 179.7° | 180.0° |
| N04 | C09 | C11 | N05 | 54.6° | 58.4° |
| N04 | C09 | C11 | H9 | 120.5° | 120.0° |
| N04 | C09 | C11 | H10 | 120.5° | 120.0° |
| C09 | N04 | C12 | H3 | 172.2° | 53.7° |
| C09 | N04 | C12 | H4 | 68.2° | 173.8° |
| N04 | C09 | C11 | H5 | 174.8° | 61.5° |
| N04 | C09 | C11 | H6 | 65.7° | 178.4° |
| C09 | N04 | C08 | H7 | 172.6° | 179.3° |
| C09 | N04 | C08 | H8 | 68.8° | 60.7° |
| N04 | C09 | H9 | H10 | 118.5° | 120.1° |
| N05 | C11 | C09 | H5 | 120.3° | 119.9° |
| N05 | C11 | C09 | H6 | 120.2° | 120.0° |
| N05 | C11 | H5 | H6 | 119.3° | 120.0° |
| N05 | C11 | C09 | H9 | 175.0° | 61.6° |
| N05 | C11 | C09 | H10 | 65.9° | 178.4° |
| C11 | N05 | C10 | H11 | 171.9° | 179.3° |
| C11 | N05 | C10 | H12 | 68.6° | 60.7° |
| C26 | C28 | C27 | H20 | 180.0° | 179.9° |
| C26 | C28 | C27 | C25 | 0.3° | 0.2° |
| C26 | C28 | C27 | H19 | 179.7° | 179.9° |
| C09 | C11 | H5 | H6 | 119.3° | 120.2° |
| C11 | C09 | H9 | H10 | 118.5° | 120.0° |
| C16 | C25 | C27 | C28 | 0.2° | 0.2° |
| C16 | C25 | C27 | H17 | 180.0° | 179.9° |
| C16 | C25 | C27 | H19 | 179.8° | 180.0° |
| C28 | C27 | C25 | H19 | 180.0° | 179.8° |
| C28 | C27 | C25 | H17 | 179.8° | 179.9° |
| C27 | C28 | C26 | H18 | 179.6° | 179.9° |
| C25 | C27 | C28 | H20 | 179.7° | 179.9° |
| H1 | C13 | C12 | H3 | 167.5° | 180.0° |
| H1 | C13 | C12 | H4 | 72.9° | 60.0° |
| H2 | C13 | C12 | H3 | 47.5° | 60.1° |
| H2 | C13 | C12 | H4 | 167.2° | 180.0° |
| H5 | C11 | C09 | H9 | 64.7° | 178.5° |
| H5 | C11 | C09 | H10 | 54.3° | 58.5° |
| H6 | C11 | C09 | H9 | 54.8° | 58.4° |
| H6 | C11 | C09 | H10 | 173.8° | 61.6° |
| H7 | C08 | C10 | H11 | 67.8° | 61.7° |
| H7 | C08 | C10 | H12 | 51.7° | 58.4° |
| H8 | C08 | C10 | H11 | 50.8° | 58.4° |
| H8 | C08 | C10 | H12 | 170.3° | 178.5° |
| H17 | C25 | C27 | H19 | 0.2° | 0.0° |
| H18 | C26 | C28 | H20 | 0.3° | 0.0° |
| H19 | C27 | C28 | H20 | 0.3° | 0.0° |
