9XE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F | C22 | sing | 1.40Å | 1.32Å | |
| O2 | C22 | sing | 1.43Å | 1.42Å | |
| O2 | C19 | sing | 1.36Å | 1.36Å | |
| C22 | F2 | sing | 1.40Å | 1.32Å | |
| C22 | F1 | sing | 1.40Å | 1.32Å | |
| C19 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C17 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| C16 | C14 | sing | 1.48Å | 1.49Å | |
| C14 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.40Å | 1.40Å | Aromatic |
| C13 | N1 | sing | 1.32Å | 1.35Å | Aromatic |
| C15 | C10 | doub | 1.40Å | 1.39Å | Aromatic |
| N1 | C12 | doub | 1.32Å | 1.34Å | Aromatic |
| C10 | C12 | sing | 1.40Å | 1.40Å | Aromatic |
| C10 | C7 | sing | 1.48Å | 1.49Å | |
| C9 | C8 | sing | 1.51Å | 1.51Å | |
| C7 | C8 | doub | 1.36Å | 1.50Å | |
| C7 | N | sing | 1.37Å | 1.35Å | |
| C8 | C6 | sing | 1.41Å | 1.49Å | |
| N | C4 | sing | 1.38Å | 1.34Å | |
| C6 | O | doub | 1.22Å | 1.25Å | |
| C6 | C5 | sing | 1.47Å | 1.48Å | |
| C4 | C5 | doub | 1.41Å | 1.48Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C | sing | 1.40Å | 1.38Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C | C1 | doub | 1.36Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | O1 | sing | 1.36Å | 1.38Å | |
| O1 | C11 | sing | 1.43Å | 1.43Å | |
| C12 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C20 | H3 | sing | 1.08Å | 1.08Å | |
| C18 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.08Å | 1.08Å | |
| C21 | H14 | sing | 1.08Å | 1.08Å | |
| C13 | H15 | sing | 1.08Å | 1.08Å | |
| C | H16 | sing | 1.08Å | 1.08Å | |
| C1 | H17 | sing | 1.08Å | 1.08Å | |
| N | H9 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F | C22 | O2 | 107.5° | 109.4° |
| F | C22 | F2 | 109.6° | 109.5° |
| F | C22 | F1 | 110.3° | 109.5° |
| C22 | O2 | C19 | 121.6° | 117.0° |
| O2 | C22 | F2 | 109.4° | 109.5° |
| O2 | C22 | F1 | 109.5° | 109.5° |
| O2 | C19 | C20 | 119.6° | 119.9° |
| O2 | C19 | C18 | 120.2° | 120.0° |
| F2 | C22 | F1 | 110.5° | 109.5° |
| C20 | C19 | C18 | 120.2° | 120.2° |
| C19 | C20 | C21 | 120.0° | 120.0° |
| C19 | C20 | H3 | 120.0° | 120.0° |
| C19 | C18 | C17 | 119.7° | 120.1° |
| C19 | C18 | H4 | 120.2° | 119.9° |
| C20 | C21 | C16 | 120.3° | 120.0° |
| C21 | C20 | H3 | 120.0° | 120.0° |
| C20 | C21 | H14 | 119.9° | 120.0° |
| C18 | C17 | C16 | 120.6° | 119.9° |
| C17 | C18 | H4 | 120.1° | 120.0° |
| C18 | C17 | H13 | 119.7° | 120.0° |
| C21 | C16 | C17 | 119.2° | 119.9° |
| C21 | C16 | C14 | 120.4° | 120.1° |
| C16 | C21 | H14 | 119.8° | 120.0° |
| C17 | C16 | C14 | 120.4° | 120.0° |
| C16 | C17 | H13 | 119.7° | 120.1° |
| C16 | C14 | C13 | 121.2° | 120.5° |
| C16 | C14 | C15 | 119.6° | 120.5° |
| C13 | C14 | C15 | 119.2° | 119.1° |
| C14 | C13 | N1 | 120.0° | 120.9° |
| C14 | C13 | H15 | 120.0° | 119.5° |
| C14 | C15 | C10 | 119.5° | 118.2° |
| C14 | C15 | H2 | 120.3° | 120.9° |
| C13 | N1 | C12 | 121.8° | 122.0° |
| N1 | C13 | H15 | 120.0° | 119.6° |
| C15 | C10 | C12 | 119.0° | 119.0° |
| C15 | C10 | C7 | 120.2° | 120.4° |
| C10 | C15 | H2 | 120.2° | 121.0° |
| N1 | C12 | C10 | 120.5° | 120.9° |
| N1 | C12 | H1 | 119.8° | 119.6° |
| C12 | C10 | C7 | 120.8° | 120.6° |
| C10 | C12 | H1 | 119.8° | 119.6° |
| C10 | C7 | C8 | 119.2° | 119.0° |
| C10 | C7 | N | 119.3° | 118.9° |
| C9 | C8 | C7 | 121.9° | 120.0° |
| C9 | C8 | C6 | 120.3° | 119.9° |
| C8 | C9 | H10 | 109.5° | 109.5° |
| C8 | C9 | H11 | 109.4° | 109.5° |
| C8 | C9 | H12 | 109.4° | 109.5° |
| C8 | C7 | N | 121.5° | 122.2° |
| C7 | C8 | C6 | 117.8° | 120.1° |
| C7 | N | C4 | 123.5° | 121.4° |
| C7 | N | H9 | 118.2° | 119.3° |
| C8 | C6 | O | 121.6° | 121.0° |
| C8 | C6 | C5 | 116.9° | 118.0° |
| N | C4 | C5 | 121.0° | 119.7° |
| N | C4 | C3 | 121.1° | 120.9° |
| C4 | N | H9 | 118.3° | 119.3° |
| O | C6 | C5 | 121.5° | 121.0° |
| C6 | C5 | C4 | 119.4° | 118.6° |
| C6 | C5 | C | 121.3° | 121.2° |
| C5 | C4 | C3 | 117.9° | 119.4° |
| C4 | C5 | C | 119.3° | 120.1° |
| C4 | C3 | C2 | 120.8° | 119.7° |
| C4 | C3 | H8 | 119.6° | 120.2° |
| C5 | C | C1 | 121.1° | 119.8° |
| C5 | C | H16 | 119.5° | 120.1° |
| C3 | C2 | C1 | 120.4° | 120.5° |
| C3 | C2 | O1 | 118.9° | 119.7° |
| C2 | C3 | H8 | 119.6° | 120.1° |
| C | C1 | C2 | 120.5° | 120.5° |
| C1 | C | H16 | 119.4° | 120.1° |
| C | C1 | H17 | 119.7° | 119.8° |
| C1 | C2 | O1 | 120.8° | 119.8° |
| C2 | C1 | H17 | 119.8° | 119.7° |
| C2 | O1 | C11 | 123.4° | 117.0° |
| O1 | C11 | H5 | 109.5° | 109.4° |
| O1 | C11 | H6 | 109.5° | 109.5° |
| O1 | C11 | H7 | 109.5° | 109.5° |
| H5 | C11 | H6 | 109.5° | 109.5° |
| H5 | C11 | H7 | 109.5° | 109.4° |
| H6 | C11 | H7 | 109.5° | 109.5° |
| H10 | C9 | H11 | 109.5° | 109.4° |
| H10 | C9 | H12 | 109.5° | 109.5° |
| H11 | C9 | H12 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F | C22 | O2 | F2 | 118.9° | 120.0° |
| F | C22 | O2 | F1 | 119.8° | 120.0° |
| F | C22 | O2 | C19 | 168.1° | 60.0° |
| F | C22 | F2 | F1 | 121.8° | 120.0° |
| O2 | C22 | F2 | F1 | 120.6° | 120.0° |
| C22 | O2 | C19 | C20 | 113.6° | 180.0° |
| C22 | O2 | C19 | C18 | 67.2° | 0.2° |
| C19 | O2 | C22 | F2 | 73.0° | 59.9° |
| C19 | O2 | C22 | F1 | 48.2° | 179.9° |
| O2 | C19 | C20 | C18 | 179.2° | 179.8° |
| O2 | C19 | C20 | C21 | 179.3° | 180.0° |
| O2 | C19 | C18 | C17 | 179.4° | 180.0° |
| O2 | C19 | C20 | H3 | 0.7° | 0.0° |
| O2 | C19 | C18 | H4 | 0.6° | 0.2° |
| C19 | C20 | C21 | H3 | 180.0° | 179.9° |
| C20 | C19 | C18 | C17 | 0.2° | 0.2° |
| C19 | C20 | C21 | C16 | 0.2° | 0.0° |
| C20 | C19 | C18 | H4 | 179.8° | 180.0° |
| C19 | C20 | C21 | H14 | 179.8° | 180.0° |
| C18 | C19 | C20 | C21 | 0.1° | 0.2° |
| C19 | C18 | C17 | H4 | 180.0° | 179.8° |
| C19 | C18 | C17 | C16 | 0.0° | 0.0° |
| C18 | C19 | C20 | H3 | 179.9° | 179.8° |
| C19 | C18 | C17 | H13 | 180.0° | 179.9° |
| C20 | C21 | C16 | H14 | 180.0° | 180.0° |
| C20 | C21 | C16 | C17 | 0.5° | 0.3° |
| C20 | C21 | C16 | C14 | 179.4° | 180.0° |
| C18 | C17 | C16 | C21 | 0.3° | 0.3° |
| C18 | C17 | C16 | H13 | 180.0° | 179.9° |
| C18 | C17 | C16 | C14 | 179.3° | 180.0° |
| C21 | C16 | C17 | C14 | 178.9° | 179.7° |
| C21 | C16 | C14 | C13 | 38.9° | 179.7° |
| C21 | C16 | C14 | C15 | 139.4° | 0.1° |
| C16 | C21 | C20 | H3 | 179.8° | 179.9° |
| C21 | C16 | C17 | H13 | 179.7° | 179.8° |
| C17 | C16 | C14 | C13 | 142.2° | 0.1° |
| C17 | C16 | C14 | C15 | 39.6° | 179.7° |
| C16 | C17 | C18 | H4 | 180.0° | 179.8° |
| C17 | C16 | C21 | H14 | 179.6° | 179.7° |
| C16 | C14 | C13 | C15 | 178.2° | 179.8° |
| C16 | C14 | C13 | N1 | 179.0° | 180.0° |
| C16 | C14 | C15 | C10 | 179.5° | 180.0° |
| C16 | C14 | C15 | H2 | 0.5° | 0.0° |
| C14 | C16 | C17 | H13 | 0.8° | 0.1° |
| C14 | C16 | C21 | H14 | 0.6° | 0.0° |
| C16 | C14 | C13 | H15 | 0.9° | 0.2° |
| C14 | C13 | N1 | H15 | 180.0° | 179.8° |
| C13 | C14 | C15 | C10 | 1.3° | 0.2° |
| C14 | C13 | N1 | C12 | 0.2° | 0.0° |
| C13 | C14 | C15 | H2 | 178.7° | 179.8° |
| C15 | C14 | C13 | N1 | 0.8° | 0.2° |
| C14 | C15 | C10 | H2 | 180.0° | 180.0° |
| C14 | C15 | C10 | C12 | 0.8° | 0.0° |
| C14 | C15 | C10 | C7 | 179.3° | 180.0° |
| C15 | C14 | C13 | H15 | 179.2° | 180.0° |
| C13 | N1 | C12 | C10 | 0.7° | 0.3° |
| C13 | N1 | C12 | H1 | 179.3° | 179.9° |
| C15 | C10 | C12 | N1 | 0.2° | 0.2° |
| C15 | C10 | C12 | C7 | 179.9° | 180.0° |
| C15 | C10 | C7 | C8 | 118.1° | 52.5° |
| C15 | C10 | C7 | N | 61.8° | 127.5° |
| C15 | C10 | C12 | H1 | 179.8° | 179.9° |
| N1 | C12 | C10 | H1 | 180.0° | 179.7° |
| N1 | C12 | C10 | C7 | 179.7° | 179.7° |
| C12 | N1 | C13 | H15 | 179.8° | 179.8° |
| C12 | C10 | C7 | C8 | 61.8° | 127.5° |
| C12 | C10 | C7 | N | 118.3° | 52.4° |
| C12 | C10 | C15 | H2 | 179.2° | 180.0° |
| C10 | C7 | C8 | C9 | 0.2° | 0.1° |
| C10 | C7 | C8 | N | 179.9° | 179.9° |
| C10 | C7 | C8 | C6 | 179.9° | 180.0° |
| C10 | C7 | N | C4 | 179.6° | 179.7° |
| C7 | C10 | C12 | H1 | 0.3° | 0.1° |
| C7 | C10 | C15 | H2 | 0.7° | 0.0° |
| C10 | C7 | N | H9 | 0.4° | 0.1° |
| C9 | C8 | C7 | C6 | 179.7° | 180.0° |
| C9 | C8 | C7 | N | 179.7° | 180.0° |
| C9 | C8 | C6 | O | 0.2° | 0.0° |
| C9 | C8 | C6 | C5 | 179.5° | 179.7° |
| C8 | C9 | H10 | H11 | 120.0° | 120.0° |
| C8 | C9 | H10 | H12 | 120.0° | 120.1° |
| C8 | C9 | H11 | H12 | 119.9° | 120.0° |
| C8 | C7 | N | C4 | 0.3° | 0.4° |
| C7 | C8 | C6 | O | 179.9° | 179.9° |
| C7 | C8 | C6 | C5 | 0.3° | 0.2° |
| C7 | C8 | C9 | H10 | 180.0° | 174.7° |
| C7 | C8 | C9 | H11 | 60.0° | 54.7° |
| C7 | C8 | C9 | H12 | 60.0° | 65.2° |
| C8 | C7 | N | H9 | 179.7° | 180.0° |
| N | C7 | C8 | C6 | 0.0° | 0.0° |
| C7 | N | C4 | H9 | 180.0° | 179.6° |
| C7 | N | C4 | C5 | 0.4° | 0.4° |
| C7 | N | C4 | C3 | 179.5° | 180.0° |
| C8 | C6 | O | C5 | 179.7° | 179.7° |
| C8 | C6 | C5 | C4 | 0.2° | 0.2° |
| C8 | C6 | C5 | C | 179.9° | 179.7° |
| C6 | C8 | C9 | H10 | 0.3° | 5.3° |
| C6 | C8 | C9 | H11 | 119.7° | 125.3° |
| C6 | C8 | C9 | H12 | 120.3° | 114.8° |
| N | C4 | C5 | C6 | 0.2° | 0.1° |
| N | C4 | C5 | C3 | 179.9° | 179.7° |
| N | C4 | C5 | C | 179.8° | 180.0° |
| N | C4 | C3 | C2 | 179.6° | 179.8° |
| N | C4 | C3 | H8 | 0.4° | 0.2° |
| O | C6 | C5 | C4 | 179.8° | 179.9° |
| O | C6 | C5 | C | 0.2° | 0.0° |
| C6 | C5 | C4 | C | 180.0° | 179.9° |
| C6 | C5 | C4 | C3 | 179.8° | 179.7° |
| C6 | C5 | C | C1 | 179.8° | 179.9° |
| C6 | C5 | C | H16 | 0.2° | 0.2° |
| C5 | C4 | C3 | C2 | 0.5° | 0.5° |
| C4 | C5 | C | C1 | 0.2° | 0.2° |
| C5 | C4 | C3 | H8 | 179.5° | 179.9° |
| C4 | C5 | C | H16 | 179.8° | 180.0° |
| C5 | C4 | N | H9 | 179.6° | 180.0° |
| C3 | C4 | C5 | C | 0.3° | 0.4° |
| C4 | C3 | C2 | H8 | 180.0° | 179.6° |
| C4 | C3 | C2 | C1 | 0.6° | 0.5° |
| C4 | C3 | C2 | O1 | 179.7° | 179.5° |
| C3 | C4 | N | H9 | 0.5° | 0.3° |
| C5 | C | C1 | H16 | 180.0° | 179.8° |
| C5 | C | C1 | C2 | 0.3° | 0.2° |
| C5 | C | C1 | H17 | 179.6° | 179.8° |
| C3 | C2 | C1 | C | 0.5° | 0.3° |
| C3 | C2 | C1 | O1 | 179.7° | 180.0° |
| C3 | C2 | O1 | C11 | 154.2° | 180.0° |
| C3 | C2 | C1 | H17 | 179.4° | 180.0° |
| C | C1 | C2 | H17 | 180.0° | 179.7° |
| C | C1 | C2 | O1 | 179.8° | 179.7° |
| C1 | C2 | O1 | C11 | 26.1° | 0.0° |
| C1 | C2 | C3 | H8 | 179.4° | 179.9° |
| C2 | C1 | C | H16 | 179.7° | 179.9° |
| C2 | O1 | C11 | H5 | 180.0° | 180.0° |
| C2 | O1 | C11 | H6 | 60.0° | 60.0° |
| C2 | O1 | C11 | H7 | 60.0° | 60.0° |
| O1 | C2 | C3 | H8 | 0.3° | 0.0° |
| O1 | C2 | C1 | H17 | 0.3° | 0.0° |
| O1 | C11 | H5 | H6 | 120.0° | 120.0° |
| O1 | C11 | H5 | H7 | 120.0° | 119.9° |
| O1 | C11 | H6 | H7 | 120.0° | 120.0° |
| H3 | C20 | C21 | H14 | 0.2° | 0.1° |
| H4 | C18 | C17 | H13 | 0.0° | 0.1° |
| H5 | C11 | H6 | H7 | 120.0° | 120.0° |
| H10 | C9 | H11 | H12 | 120.0° | 120.0° |
| H16 | C | C1 | H17 | 0.4° | 0.4° |
