SFX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F15 | C12 | sing | 1.40Å | 1.32Å | |
| C12 | F14 | sing | 1.40Å | 1.32Å | |
| C12 | C9 | sing | 1.51Å | 1.50Å | |
| F13 | C12 | sing | 1.40Å | 1.32Å | |
| C9 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C6 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | O5 | sing | 1.36Å | 1.37Å | |
| C11 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | C9 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C3 | O5 | sing | 1.43Å | 1.43Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C1 | N4 | sing | 1.47Å | 1.45Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C22 | N4 | sing | 1.47Å | 1.45Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H22A | sing | 1.09Å | 1.10Å | |
| C16 | C3 | sing | 1.51Å | 1.49Å | |
| C16 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| N4 | H171 | sing | 1.01Å | 1.00Å | |
| C22 | H181 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F15 | C12 | F14 | 109.0° | 109.5° |
| F15 | C12 | C9 | 108.7° | 109.5° |
| F15 | C12 | F13 | 109.7° | 109.5° |
| F14 | C12 | C9 | 110.5° | 109.4° |
| F14 | C12 | F13 | 109.2° | 109.5° |
| C9 | C12 | F13 | 109.7° | 109.5° |
| C12 | C9 | C8 | 120.1° | 119.9° |
| C12 | C9 | C10 | 119.9° | 120.0° |
| C9 | C8 | C7 | 120.0° | 120.0° |
| C9 | C8 | H8 | 120.0° | 120.0° |
| C8 | C9 | C10 | 120.1° | 120.1° |
| C7 | C8 | H8 | 120.0° | 120.0° |
| C8 | C7 | H7 | 120.0° | 120.0° |
| C8 | C7 | C6 | 120.1° | 120.0° |
| H7 | C7 | C6 | 120.0° | 120.0° |
| C7 | C6 | O5 | 118.0° | 120.1° |
| C7 | C6 | C11 | 120.0° | 119.9° |
| O5 | C6 | C11 | 122.0° | 120.0° |
| C6 | O5 | C3 | 123.7° | 117.0° |
| C6 | C11 | H11 | 120.0° | 120.1° |
| C6 | C11 | C10 | 120.0° | 119.9° |
| H11 | C11 | C10 | 120.0° | 120.0° |
| C9 | C10 | C11 | 119.9° | 120.1° |
| C9 | C10 | H10 | 120.1° | 120.0° |
| C11 | C10 | H10 | 120.1° | 119.9° |
| O5 | C3 | C2 | 108.8° | 109.5° |
| O5 | C3 | H3 | 110.1° | 109.5° |
| O5 | C3 | C16 | 110.8° | 109.5° |
| C2 | C3 | H3 | 108.4° | 109.5° |
| C3 | C2 | C1 | 110.3° | 109.5° |
| C3 | C2 | H2 | 109.2° | 109.5° |
| C3 | C2 | H2A | 109.0° | 109.5° |
| C2 | C3 | C16 | 112.4° | 109.5° |
| H3 | C3 | C16 | 106.3° | 109.4° |
| C1 | C2 | H2 | 109.2° | 109.4° |
| C1 | C2 | H2A | 109.0° | 109.5° |
| C2 | C1 | N4 | 113.9° | 109.5° |
| C2 | C1 | H1 | 108.0° | 109.5° |
| C2 | C1 | H1A | 107.0° | 109.5° |
| H2 | C2 | H2A | 110.1° | 109.4° |
| N4 | C1 | H1 | 108.0° | 109.5° |
| N4 | C1 | H1A | 107.0° | 109.4° |
| C1 | N4 | C22 | 120.4° | 111.0° |
| C1 | N4 | H171 | 106.0° | 111.0° |
| H1 | C1 | H1A | 113.0° | 109.5° |
| N4 | C22 | H22 | 109.5° | 109.4° |
| N4 | C22 | H22A | 109.5° | 109.5° |
| C22 | N4 | H171 | 106.0° | 111.0° |
| N4 | C22 | H181 | 109.5° | 109.5° |
| H22 | C22 | H22A | 109.4° | 109.5° |
| H22 | C22 | H181 | 109.5° | 109.4° |
| H22A | C22 | H181 | 109.5° | 109.5° |
| C3 | C16 | C21 | 121.3° | 120.0° |
| C3 | C16 | C17 | 119.3° | 120.0° |
| C21 | C16 | C17 | 119.4° | 120.0° |
| C16 | C21 | C20 | 120.2° | 120.0° |
| C16 | C21 | H21 | 119.9° | 120.0° |
| C16 | C17 | H17 | 119.8° | 120.0° |
| C16 | C17 | C18 | 120.4° | 120.0° |
| H17 | C17 | C18 | 119.8° | 120.0° |
| C17 | C18 | C19 | 120.1° | 120.0° |
| C17 | C18 | H18 | 120.0° | 120.0° |
| C19 | C18 | H18 | 119.9° | 120.0° |
| C18 | C19 | C20 | 119.8° | 120.0° |
| C18 | C19 | H19 | 120.1° | 120.0° |
| C20 | C19 | H19 | 120.1° | 120.0° |
| C19 | C20 | C21 | 120.2° | 120.0° |
| C19 | C20 | H20 | 119.9° | 120.0° |
| C21 | C20 | H20 | 119.9° | 120.0° |
| C20 | C21 | H21 | 119.9° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F15 | C12 | F14 | C9 | 119.4° | 120.0° |
| F15 | C12 | F14 | F13 | 119.8° | 120.0° |
| F15 | C12 | C9 | F13 | 120.0° | 120.0° |
| F15 | C12 | C9 | C8 | 115.8° | 90.0° |
| F15 | C12 | C9 | C10 | 63.9° | 90.2° |
| F14 | C12 | C9 | F13 | 120.5° | 120.0° |
| F14 | C12 | C9 | C8 | 3.7° | 150.0° |
| F14 | C12 | C9 | C10 | 176.6° | 29.7° |
| C12 | C9 | C8 | C10 | 179.7° | 179.8° |
| C12 | C9 | C8 | C7 | 179.9° | 180.0° |
| C12 | C9 | C8 | H8 | 0.2° | 0.0° |
| C12 | C9 | C10 | C11 | 179.9° | 179.7° |
| C12 | C9 | C10 | H10 | 0.1° | 0.0° |
| F13 | C12 | C9 | C8 | 124.2° | 30.0° |
| F13 | C12 | C9 | C10 | 56.1° | 149.7° |
| C9 | C8 | C7 | H8 | 180.0° | 180.0° |
| C9 | C8 | C7 | H7 | 180.0° | 179.9° |
| C9 | C8 | C7 | C6 | 0.0° | 0.0° |
| C8 | C9 | C10 | C11 | 0.2° | 0.6° |
| C8 | C9 | C10 | H10 | 179.8° | 179.7° |
| C8 | C7 | H7 | C6 | 180.0° | 179.9° |
| C8 | C7 | C6 | O5 | 179.8° | 180.0° |
| C8 | C7 | C6 | C11 | 0.2° | 0.0° |
| C7 | C8 | C9 | C10 | 0.2° | 0.3° |
| H8 | C8 | C7 | H7 | 0.0° | 0.0° |
| H8 | C8 | C7 | C6 | 180.0° | 179.9° |
| H8 | C8 | C9 | C10 | 179.8° | 179.8° |
| H7 | C7 | C6 | O5 | 0.1° | 0.1° |
| H7 | C7 | C6 | C11 | 179.8° | 179.9° |
| C7 | C6 | O5 | C11 | 180.0° | 180.0° |
| C7 | C6 | C11 | H11 | 179.8° | 180.0° |
| C7 | C6 | C11 | C10 | 0.2° | 0.3° |
| C7 | C6 | O5 | C3 | 174.2° | 174.4° |
| O5 | C6 | C11 | H11 | 0.1° | 0.0° |
| O5 | C6 | C11 | C10 | 179.9° | 179.7° |
| C6 | O5 | C3 | C2 | 159.5° | 99.3° |
| C6 | O5 | C3 | H3 | 40.9° | 20.6° |
| C6 | O5 | C3 | C16 | 76.4° | 140.6° |
| C6 | C11 | H11 | C10 | 180.0° | 179.7° |
| C6 | C11 | C10 | C9 | 0.0° | 0.6° |
| C6 | C11 | C10 | H10 | 180.0° | 179.7° |
| C11 | C6 | O5 | C3 | 5.8° | 5.6° |
| H11 | C11 | C10 | C9 | 180.0° | 179.7° |
| H11 | C11 | C10 | H10 | 0.0° | 0.0° |
| C9 | C10 | C11 | H10 | 180.0° | 179.7° |
| O5 | C3 | C2 | H3 | 119.7° | 120.0° |
| O5 | C3 | C2 | C16 | 123.1° | 120.1° |
| O5 | C3 | H3 | C16 | 120.0° | 120.0° |
| O5 | C3 | C2 | C1 | 49.7° | 65.0° |
| O5 | C3 | C2 | H2 | 70.3° | 55.0° |
| O5 | C3 | C2 | H2A | 169.4° | 175.0° |
| O5 | C3 | C16 | C21 | 46.8° | 145.1° |
| O5 | C3 | C16 | C17 | 132.4° | 34.8° |
| C2 | C3 | H3 | C16 | 121.1° | 120.0° |
| C3 | C2 | C1 | H2 | 120.0° | 120.0° |
| C3 | C2 | C1 | H2A | 119.7° | 120.1° |
| C3 | C2 | H2 | H2A | 119.7° | 120.0° |
| C3 | C2 | C1 | N4 | 143.3° | 179.9° |
| C3 | C2 | C1 | H1 | 23.3° | 60.0° |
| C3 | C2 | C1 | H1A | 98.7° | 60.0° |
| C2 | C3 | C16 | C21 | 75.2° | 94.9° |
| C2 | C3 | C16 | C17 | 105.6° | 85.3° |
| H3 | C3 | C2 | C1 | 70.0° | 55.0° |
| H3 | C3 | C2 | H2 | 170.0° | 175.0° |
| H3 | C3 | C2 | H2A | 49.7° | 65.0° |
| H3 | C3 | C16 | C21 | 166.4° | 25.1° |
| H3 | C3 | C16 | C17 | 12.8° | 154.7° |
| C1 | C2 | H2 | H2A | 119.7° | 119.9° |
| C2 | C1 | N4 | H1 | 120.0° | 120.0° |
| C2 | C1 | N4 | H1A | 118.0° | 120.0° |
| C2 | C1 | H1 | H1A | 118.2° | 120.0° |
| C2 | C1 | N4 | C22 | 102.0° | 180.0° |
| C1 | C2 | C3 | C16 | 172.8° | 175.0° |
| C2 | C1 | N4 | H171 | 138.1° | 56.0° |
| H2 | C2 | C1 | N4 | 96.7° | 59.9° |
| H2 | C2 | C1 | H1 | 143.3° | 180.0° |
| H2 | C2 | C1 | H1A | 21.3° | 60.0° |
| H2 | C2 | C3 | C16 | 52.8° | 65.1° |
| H2A | C2 | C1 | N4 | 23.6° | 60.0° |
| H2A | C2 | C1 | H1 | 96.3° | 60.0° |
| H2A | C2 | C1 | H1A | 141.7° | 180.0° |
| H2A | C2 | C3 | C16 | 67.5° | 54.9° |
| N4 | C1 | H1 | H1A | 118.2° | 120.0° |
| C1 | N4 | C22 | H171 | 120.0° | 124.0° |
| C1 | N4 | C22 | H22 | 9.1° | 60.0° |
| C1 | N4 | C22 | H22A | 129.0° | 180.0° |
| C1 | N4 | C22 | H181 | 110.9° | 59.9° |
| H1 | C1 | N4 | C22 | 18.0° | 60.0° |
| H1 | C1 | N4 | H171 | 102.0° | 176.0° |
| H1A | C1 | N4 | C22 | 140.0° | 60.1° |
| H1A | C1 | N4 | H171 | 20.0° | 63.9° |
| N4 | C22 | H22 | H22A | 120.0° | 120.0° |
| N4 | C22 | H22 | H181 | 120.0° | 120.0° |
| N4 | C22 | H22A | H181 | 120.0° | 120.1° |
| H22 | C22 | H22A | H181 | 120.0° | 120.0° |
| H22 | C22 | N4 | H171 | 110.9° | 64.0° |
| H22A | C22 | N4 | H171 | 9.1° | 56.0° |
| C3 | C16 | C21 | C17 | 179.2° | 179.8° |
| C3 | C16 | C17 | H17 | 0.2° | 0.1° |
| C3 | C16 | C17 | C18 | 179.8° | 179.9° |
| C3 | C16 | C21 | C20 | 179.8° | 179.7° |
| C3 | C16 | C21 | H21 | 0.2° | 0.1° |
| C21 | C16 | C17 | H17 | 179.4° | 179.8° |
| C21 | C16 | C17 | C18 | 0.6° | 0.2° |
| C16 | C21 | C20 | C19 | 0.4° | 0.5° |
| C16 | C21 | C20 | H21 | 180.0° | 179.8° |
| C16 | C21 | C20 | H20 | 179.6° | 179.8° |
| C16 | C17 | H17 | C18 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.4° | 0.0° |
| C16 | C17 | C18 | H18 | 179.6° | 180.0° |
| C17 | C16 | C21 | C20 | 0.6° | 0.4° |
| C17 | C16 | C21 | H21 | 179.4° | 179.7° |
| H17 | C17 | C18 | C19 | 179.6° | 180.0° |
| H17 | C17 | C18 | H18 | 0.4° | 0.1° |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.2° | 0.0° |
| C17 | C18 | C19 | H19 | 179.8° | 179.9° |
| C18 | C19 | C20 | H19 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 0.2° | 0.2° |
| C18 | C19 | C20 | H20 | 179.9° | 180.0° |
| H18 | C18 | C19 | C20 | 179.8° | 179.9° |
| H18 | C18 | C19 | H19 | 0.2° | 0.0° |
| C19 | C20 | C21 | H20 | 180.0° | 179.8° |
| C19 | C20 | C21 | H21 | 179.6° | 179.7° |
| H19 | C19 | C20 | C21 | 179.8° | 179.8° |
| H19 | C19 | C20 | H20 | 0.1° | 0.1° |
| H20 | C20 | C21 | H21 | 0.4° | 0.1° |
| H171 | N4 | C22 | H181 | 129.1° | 176.1° |
