U8E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | sing | 1.43Å | 1.43Å | |
| O | C1 | sing | 1.36Å | 1.37Å | |
| C2 | C1 | doub | 1.39Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C7 | sing | 1.48Å | 1.49Å | |
| C7 | C8 | doub | 1.37Å | 1.36Å | |
| C7 | C15 | sing | 1.46Å | 1.46Å | |
| C8 | C9 | sing | 1.46Å | 1.41Å | |
| C9 | N | doub | 1.32Å | 1.35Å | Aromatic |
| C9 | C14 | sing | 1.42Å | 1.39Å | Aromatic |
| C15 | O1 | doub | 1.22Å | 1.22Å | |
| C15 | N2 | sing | 1.35Å | 1.42Å | |
| N | N1 | sing | 1.29Å | 1.35Å | Aromatic |
| N2 | C14 | sing | 1.39Å | 1.38Å | |
| N2 | C16 | sing | 1.40Å | 1.44Å | |
| C14 | C10 | doub | 1.36Å | 1.42Å | Aromatic |
| N1 | C10 | sing | 1.35Å | 1.32Å | Aromatic |
| C10 | C11 | sing | 1.51Å | 1.50Å | |
| C16 | C17 | doub | 1.39Å | 1.38Å | Aromatic |
| C16 | C22 | sing | 1.39Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C22 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C13 | sing | 1.53Å | 1.51Å | |
| C11 | C12 | sing | 1.53Å | 1.50Å | |
| C18 | C19 | doub | 1.39Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.53Å | 1.48Å | |
| C21 | C19 | sing | 1.39Å | 1.38Å | Aromatic |
| C19 | O2 | sing | 1.36Å | 1.38Å | |
| O2 | C20 | sing | 1.43Å | 1.36Å | |
| F | C20 | sing | 1.40Å | 1.36Å | |
| C20 | F1 | sing | 1.40Å | 1.34Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C20 | H9 | sing | 1.09Å | 1.10Å | |
| C21 | H10 | sing | 1.08Å | 1.08Å | |
| C22 | H11 | sing | 1.08Å | 1.08Å | |
| C18 | H12 | sing | 1.08Å | 1.08Å | |
| C17 | H13 | sing | 1.08Å | 1.08Å | |
| N1 | H14 | sing | 0.97Å | 1.00Å | |
| C5 | H15 | sing | 1.08Å | 1.08Å | |
| C6 | H16 | sing | 1.08Å | 1.08Å | |
| C | H17 | sing | 1.09Å | 1.10Å | |
| C | H18 | sing | 1.09Å | 1.10Å | |
| C | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | O | C1 | 117.7° | 117.0° |
| O | C | H17 | 109.5° | 109.5° |
| O | C | H18 | 109.5° | 109.5° |
| O | C | H19 | 109.5° | 109.5° |
| O | C1 | C2 | 121.7° | 119.9° |
| O | C1 | C6 | 118.1° | 120.0° |
| C1 | C2 | C3 | 119.9° | 120.1° |
| C2 | C1 | C6 | 120.2° | 120.1° |
| C1 | C2 | H1 | 120.1° | 119.9° |
| C2 | C3 | C4 | 120.9° | 119.9° |
| C3 | C2 | H1 | 120.0° | 120.0° |
| C2 | C3 | H2 | 119.6° | 120.0° |
| C1 | C6 | C5 | 119.7° | 120.1° |
| C1 | C6 | H16 | 120.2° | 120.0° |
| C3 | C4 | C5 | 118.5° | 119.9° |
| C3 | C4 | C7 | 120.6° | 120.0° |
| C4 | C3 | H2 | 119.5° | 120.1° |
| C6 | C5 | C4 | 120.9° | 119.9° |
| C6 | C5 | H15 | 119.5° | 120.0° |
| C5 | C6 | H16 | 120.1° | 119.9° |
| C5 | C4 | C7 | 120.9° | 120.1° |
| C4 | C5 | H15 | 119.6° | 120.1° |
| C4 | C7 | C8 | 119.6° | 120.1° |
| C4 | C7 | C15 | 119.1° | 120.1° |
| C8 | C7 | C15 | 121.3° | 119.8° |
| C7 | C8 | C9 | 120.1° | 118.7° |
| C7 | C8 | H3 | 119.9° | 120.6° |
| C7 | C15 | O1 | 124.5° | 119.5° |
| C7 | C15 | N2 | 115.4° | 121.0° |
| C8 | C9 | N | 132.5° | 133.9° |
| C8 | C9 | C14 | 121.2° | 119.2° |
| C9 | C8 | H3 | 120.0° | 120.7° |
| N | C9 | C14 | 106.3° | 106.8° |
| C9 | N | N1 | 111.7° | 110.1° |
| C9 | C14 | N2 | 118.4° | 120.3° |
| C9 | C14 | C10 | 105.4° | 105.5° |
| O1 | C15 | N2 | 120.1° | 119.5° |
| C15 | N2 | C14 | 123.6° | 120.9° |
| C15 | N2 | C16 | 115.3° | 119.5° |
| N | N1 | C10 | 106.8° | 110.5° |
| N | N1 | H14 | 126.6° | 124.8° |
| C14 | N2 | C16 | 121.1° | 119.6° |
| N2 | C14 | C10 | 136.2° | 134.2° |
| N2 | C16 | C17 | 120.2° | 120.0° |
| N2 | C16 | C22 | 119.7° | 120.0° |
| C14 | C10 | N1 | 109.8° | 107.1° |
| C14 | C10 | C11 | 128.9° | 126.4° |
| N1 | C10 | C11 | 121.3° | 126.5° |
| C10 | N1 | H14 | 126.6° | 124.7° |
| C10 | C11 | C13 | 118.6° | 117.5° |
| C10 | C11 | C12 | 121.3° | 117.5° |
| C10 | C11 | H4 | 115.5° | 115.6° |
| C17 | C16 | C22 | 120.1° | 120.0° |
| C16 | C17 | C18 | 119.9° | 120.0° |
| C16 | C17 | H13 | 120.1° | 120.1° |
| C16 | C22 | C21 | 120.1° | 119.9° |
| C16 | C22 | H11 | 120.0° | 120.0° |
| C17 | C18 | C19 | 119.7° | 120.0° |
| C17 | C18 | H12 | 120.1° | 120.0° |
| C18 | C17 | H13 | 120.0° | 120.0° |
| C22 | C21 | C19 | 119.7° | 120.1° |
| C22 | C21 | H10 | 120.1° | 120.0° |
| C21 | C22 | H11 | 120.0° | 120.0° |
| C13 | C11 | C12 | 58.8° | 60.0° |
| C11 | C13 | C12 | 60.5° | 60.0° |
| C13 | C11 | H4 | 115.4° | 117.5° |
| C11 | C13 | H7 | 119.9° | 117.5° |
| C11 | C13 | H8 | 119.9° | 117.5° |
| C11 | C12 | C13 | 60.7° | 60.0° |
| C12 | C11 | H4 | 115.4° | 117.5° |
| C11 | C12 | H5 | 119.9° | 117.5° |
| C11 | C12 | H6 | 119.9° | 117.5° |
| C18 | C19 | C21 | 120.6° | 120.0° |
| C18 | C19 | O2 | 123.2° | 120.0° |
| C19 | C18 | H12 | 120.2° | 120.0° |
| C13 | C12 | H5 | 119.9° | 117.5° |
| C13 | C12 | H6 | 119.9° | 117.5° |
| C12 | C13 | H7 | 119.9° | 117.6° |
| C12 | C13 | H8 | 119.9° | 117.5° |
| C21 | C19 | O2 | 116.2° | 120.0° |
| C19 | C21 | H10 | 120.2° | 120.0° |
| C19 | O2 | C20 | 119.5° | 117.0° |
| O2 | C20 | F | 110.5° | 109.5° |
| O2 | C20 | F1 | 109.7° | 109.5° |
| O2 | C20 | H9 | 109.7° | 109.5° |
| F | C20 | F1 | 106.9° | 109.5° |
| F | C20 | H9 | 109.8° | 109.4° |
| F1 | C20 | H9 | 110.2° | 109.5° |
| H5 | C12 | H6 | 109.4° | 115.6° |
| H7 | C13 | H8 | 109.5° | 115.6° |
| H17 | C | H18 | 109.5° | 109.5° |
| H17 | C | H19 | 109.5° | 109.4° |
| H18 | C | H19 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | C2 | 0.2° | 0.2° |
| C | O | C1 | C6 | 179.8° | 179.9° |
| O | C | H17 | H18 | 120.0° | 120.0° |
| O | C | H17 | H19 | 120.0° | 120.0° |
| O | C | H18 | H19 | 120.0° | 120.1° |
| O | C1 | C2 | C6 | 180.0° | 179.7° |
| O | C1 | C2 | C3 | 179.9° | 179.7° |
| O | C1 | C6 | C5 | 180.0° | 179.8° |
| O | C1 | C2 | H1 | 0.1° | 0.3° |
| O | C1 | C6 | H16 | 0.0° | 0.3° |
| C1 | O | C | H17 | 180.0° | 60.0° |
| C1 | O | C | H18 | 60.0° | 180.0° |
| C1 | O | C | H19 | 60.0° | 59.9° |
| C1 | C2 | C3 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C2 | C1 | C6 | C5 | 0.0° | 0.0° |
| C1 | C2 | C3 | H2 | 179.9° | 180.0° |
| C2 | C1 | C6 | H16 | 180.0° | 180.0° |
| C3 | C2 | C1 | C6 | 0.1° | 0.0° |
| C2 | C3 | C4 | H2 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C2 | C3 | C4 | C7 | 179.7° | 180.0° |
| C1 | C6 | C5 | H16 | 180.0° | 180.0° |
| C1 | C6 | C5 | C4 | 0.2° | 0.0° |
| C6 | C1 | C2 | H1 | 179.9° | 180.0° |
| C1 | C6 | C5 | H15 | 179.8° | 180.0° |
| C3 | C4 | C5 | C6 | 0.2° | 0.0° |
| C3 | C4 | C5 | C7 | 179.8° | 180.0° |
| C3 | C4 | C7 | C8 | 51.0° | 65.0° |
| C3 | C4 | C7 | C15 | 129.2° | 115.3° |
| C4 | C3 | C2 | H1 | 180.0° | 180.0° |
| C3 | C4 | C5 | H15 | 179.8° | 180.0° |
| C6 | C5 | C4 | H15 | 180.0° | 180.0° |
| C6 | C5 | C4 | C7 | 179.6° | 180.0° |
| C5 | C4 | C7 | C8 | 128.8° | 115.0° |
| C5 | C4 | C7 | C15 | 51.1° | 64.8° |
| C5 | C4 | C3 | H2 | 179.9° | 180.0° |
| C4 | C5 | C6 | H16 | 179.8° | 180.0° |
| C4 | C7 | C8 | C15 | 179.9° | 179.8° |
| C4 | C7 | C8 | C9 | 179.6° | 179.7° |
| C4 | C7 | C15 | O1 | 0.1° | 0.3° |
| C4 | C7 | C15 | N2 | 179.9° | 179.7° |
| C7 | C4 | C3 | H2 | 0.3° | 0.0° |
| C4 | C7 | C8 | H3 | 0.4° | 0.3° |
| C7 | C4 | C5 | H15 | 0.4° | 0.0° |
| C7 | C8 | C9 | H3 | 180.0° | 180.0° |
| C7 | C8 | C9 | N | 179.7° | 179.9° |
| C7 | C8 | C9 | C14 | 0.5° | 0.0° |
| C8 | C7 | C15 | O1 | 180.0° | 179.9° |
| C8 | C7 | C15 | N2 | 0.0° | 0.0° |
| C15 | C7 | C8 | C9 | 0.3° | 0.0° |
| C7 | C15 | O1 | N2 | 180.0° | 180.0° |
| C7 | C15 | N2 | C14 | 0.1° | 0.0° |
| C7 | C15 | N2 | C16 | 179.6° | 180.0° |
| C15 | C7 | C8 | H3 | 179.7° | 180.0° |
| C8 | C9 | N | C14 | 179.3° | 179.9° |
| C8 | C9 | N | N1 | 179.6° | 180.0° |
| C8 | C9 | C14 | N2 | 0.4° | 0.1° |
| C8 | C9 | C14 | C10 | 179.6° | 180.0° |
| N | C9 | C14 | N2 | 179.8° | 180.0° |
| N | C9 | C14 | C10 | 0.2° | 0.1° |
| C9 | N | N1 | C10 | 0.3° | 0.1° |
| N | C9 | C8 | H3 | 0.3° | 0.0° |
| C9 | N | N1 | H14 | 179.7° | 179.9° |
| C9 | C14 | N2 | C15 | 0.0° | 0.1° |
| C14 | C9 | N | N1 | 0.3° | 0.1° |
| C9 | C14 | N2 | C10 | 180.0° | 179.9° |
| C9 | C14 | N2 | C16 | 179.4° | 180.0° |
| C9 | C14 | C10 | N1 | 0.0° | 0.0° |
| C9 | C14 | C10 | C11 | 179.8° | 180.0° |
| C14 | C9 | C8 | H3 | 179.5° | 179.9° |
| O1 | C15 | N2 | C14 | 179.9° | 179.9° |
| O1 | C15 | N2 | C16 | 0.4° | 0.0° |
| C15 | N2 | C14 | C16 | 179.4° | 179.9° |
| C15 | N2 | C14 | C10 | 179.9° | 180.0° |
| C15 | N2 | C16 | C17 | 85.9° | 86.9° |
| C15 | N2 | C16 | C22 | 93.2° | 92.9° |
| N | N1 | C10 | C14 | 0.2° | 0.0° |
| N | N1 | C10 | H14 | 180.0° | 179.9° |
| N | N1 | C10 | C11 | 179.6° | 179.9° |
| N2 | C14 | C10 | N1 | 180.0° | 180.0° |
| N2 | C14 | C10 | C11 | 0.2° | 0.1° |
| C14 | N2 | C16 | C17 | 94.6° | 93.0° |
| C14 | N2 | C16 | C22 | 86.2° | 87.2° |
| C16 | N2 | C14 | C10 | 0.7° | 0.1° |
| N2 | C16 | C17 | C22 | 179.2° | 179.8° |
| N2 | C16 | C17 | C18 | 179.5° | 179.7° |
| N2 | C16 | C22 | C21 | 179.6° | 179.8° |
| N2 | C16 | C22 | H11 | 0.4° | 0.2° |
| N2 | C16 | C17 | H13 | 0.5° | 0.2° |
| C14 | C10 | N1 | C11 | 179.8° | 180.0° |
| C14 | C10 | C11 | C13 | 156.4° | 114.5° |
| C14 | C10 | C11 | C12 | 134.6° | 176.9° |
| C14 | C10 | C11 | H4 | 13.2° | 31.1° |
| C14 | C10 | N1 | H14 | 179.8° | 179.9° |
| N1 | C10 | C11 | C13 | 23.3° | 65.5° |
| N1 | C10 | C11 | C12 | 45.7° | 3.1° |
| N1 | C10 | C11 | H4 | 166.6° | 148.8° |
| C10 | C11 | C13 | C12 | 111.1° | 107.5° |
| C10 | C11 | C13 | H4 | 143.3° | 145.0° |
| C10 | C11 | C12 | H4 | 147.8° | 145.1° |
| C10 | C11 | C12 | H5 | 143.6° | 145.1° |
| C10 | C11 | C12 | H6 | 2.9° | 0.1° |
| C10 | C11 | C13 | H7 | 1.6° | 0.0° |
| C10 | C11 | C13 | H8 | 139.3° | 145.1° |
| C11 | C10 | N1 | H14 | 0.4° | 0.1° |
| C16 | C17 | C18 | H13 | 180.0° | 179.9° |
| C17 | C16 | C22 | C21 | 0.4° | 0.1° |
| C16 | C17 | C18 | C19 | 0.1° | 0.1° |
| C17 | C16 | C22 | H11 | 179.6° | 179.9° |
| C16 | C17 | C18 | H12 | 179.9° | 180.0° |
| C22 | C16 | C17 | C18 | 0.3° | 0.1° |
| C16 | C22 | C21 | H11 | 180.0° | 180.0° |
| C16 | C22 | C21 | C19 | 0.1° | 0.0° |
| C16 | C22 | C21 | H10 | 179.9° | 179.9° |
| C22 | C16 | C17 | H13 | 179.7° | 180.0° |
| C17 | C18 | C19 | H12 | 180.0° | 180.0° |
| C17 | C18 | C19 | C21 | 0.5° | 0.0° |
| C17 | C18 | C19 | O2 | 179.2° | 180.0° |
| C22 | C21 | C19 | C18 | 0.4° | 0.0° |
| C22 | C21 | C19 | H10 | 180.0° | 180.0° |
| C22 | C21 | C19 | O2 | 179.2° | 180.0° |
| C13 | C11 | C12 | H4 | 105.5° | 107.5° |
| C11 | C13 | C12 | H7 | 109.6° | 107.5° |
| C11 | C13 | C12 | H8 | 109.6° | 107.5° |
| C13 | C11 | C12 | H5 | 109.6° | 107.4° |
| C13 | C11 | C12 | H6 | 109.6° | 107.5° |
| C11 | C13 | H7 | H8 | 144.5° | 145.7° |
| C11 | C12 | H5 | H6 | 144.4° | 145.7° |
| C18 | C19 | C21 | O2 | 178.8° | 180.0° |
| C18 | C19 | O2 | C20 | 60.6° | 0.0° |
| C18 | C19 | C21 | H10 | 179.6° | 180.0° |
| C19 | C18 | C17 | H13 | 179.9° | 180.0° |
| C13 | C12 | H5 | H6 | 144.3° | 145.6° |
| C12 | C13 | H7 | H8 | 144.5° | 145.7° |
| C21 | C19 | O2 | C20 | 120.6° | 180.0° |
| C19 | C21 | C22 | H11 | 180.0° | 180.0° |
| C21 | C19 | C18 | H12 | 179.5° | 180.0° |
| C19 | O2 | C20 | F | 70.1° | 60.1° |
| C19 | O2 | C20 | F1 | 47.5° | 60.0° |
| C19 | O2 | C20 | H9 | 168.7° | 180.0° |
| O2 | C19 | C21 | H10 | 0.8° | 0.0° |
| O2 | C19 | C18 | H12 | 0.8° | 0.1° |
| O2 | C20 | F | F1 | 119.3° | 120.1° |
| O2 | C20 | F | H9 | 121.2° | 119.9° |
| O2 | C20 | F1 | H9 | 120.9° | 120.0° |
| F | C20 | F1 | H9 | 119.3° | 119.9° |
| H1 | C2 | C3 | H2 | 0.1° | 0.0° |
| H4 | C11 | C12 | H5 | 4.2° | 0.0° |
| H4 | C11 | C12 | H6 | 144.9° | 145.0° |
| H4 | C11 | C13 | H7 | 144.9° | 144.9° |
| H4 | C11 | C13 | H8 | 4.0° | 0.1° |
| H5 | C12 | C13 | H7 | 140.7° | 145.0° |
| H5 | C12 | C13 | H8 | 0.1° | 0.1° |
| H6 | C12 | C13 | H7 | 0.1° | 0.0° |
| H6 | C12 | C13 | H8 | 140.7° | 145.0° |
| H10 | C21 | C22 | H11 | 0.1° | 0.1° |
| H12 | C18 | C17 | H13 | 0.1° | 0.1° |
| H15 | C5 | C6 | H16 | 0.1° | 0.0° |
| H17 | C | H18 | H19 | 120.0° | 119.9° |
