IU8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F | C7 | sing | 1.40Å | 1.32Å | |
| F2 | C7 | sing | 1.40Å | 1.32Å | |
| C7 | F1 | sing | 1.40Å | 1.32Å | |
| C7 | C6 | sing | 1.51Å | 1.50Å | |
| C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | N1 | sing | 1.40Å | 1.35Å | |
| C4 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.53Å | 1.51Å | |
| N1 | C3 | sing | 1.39Å | 1.36Å | |
| C3 | C2 | sing | 1.46Å | 1.47Å | Aromatic |
| C3 | C11 | doub | 1.36Å | 1.40Å | Aromatic |
| C1 | C2 | doub | 1.37Å | 1.50Å | Aromatic |
| C1 | N | sing | 1.36Å | 1.47Å | Aromatic |
| C16 | C | sing | 1.51Å | 1.51Å | |
| C2 | C14 | sing | 1.48Å | 1.45Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.40Å | Aromatic |
| C | N | sing | 1.35Å | 1.33Å | |
| C | O | doub | 1.21Å | 1.22Å | |
| N | C15 | sing | 1.37Å | 1.47Å | Aromatic |
| C14 | C15 | doub | 1.37Å | 1.50Å | Aromatic |
| C14 | C13 | sing | 1.46Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.35Å | 1.40Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F | C7 | F2 | 109.6° | 109.5° |
| F | C7 | F1 | 109.6° | 109.4° |
| F | C7 | C6 | 109.7° | 109.5° |
| F2 | C7 | F1 | 109.8° | 109.5° |
| F2 | C7 | C6 | 109.3° | 109.5° |
| F1 | C7 | C6 | 108.9° | 109.5° |
| C7 | C6 | C5 | 120.0° | 119.9° |
| C7 | C6 | C8 | 119.9° | 120.0° |
| C5 | C6 | C8 | 120.0° | 120.1° |
| C6 | C5 | C4 | 120.3° | 119.9° |
| C6 | C5 | H2 | 119.9° | 120.0° |
| C6 | C8 | C9 | 119.9° | 120.2° |
| C6 | C8 | H3 | 120.1° | 119.9° |
| C5 | C4 | N1 | 116.6° | 120.1° |
| C5 | C4 | C10 | 119.6° | 119.9° |
| C4 | C5 | H2 | 119.9° | 120.1° |
| C8 | C9 | C10 | 120.1° | 120.1° |
| C9 | C8 | H3 | 120.1° | 119.9° |
| C8 | C9 | H15 | 119.9° | 120.0° |
| N1 | C4 | C10 | 123.8° | 120.1° |
| C4 | N1 | C3 | 129.8° | 120.0° |
| C4 | N1 | H1 | 115.1° | 120.0° |
| C4 | C10 | C9 | 120.1° | 119.9° |
| C4 | C10 | H4 | 119.9° | 120.0° |
| C9 | C10 | H4 | 120.0° | 120.0° |
| C10 | C9 | H15 | 119.9° | 120.0° |
| C17 | C16 | C | 110.1° | 109.5° |
| C16 | C17 | H7 | 109.5° | 109.5° |
| C16 | C17 | H8 | 109.5° | 109.5° |
| C16 | C17 | H9 | 109.5° | 109.5° |
| C17 | C16 | H13 | 109.3° | 109.5° |
| C17 | C16 | H14 | 109.3° | 109.5° |
| N1 | C3 | C2 | 116.5° | 120.4° |
| N1 | C3 | C11 | 127.3° | 120.3° |
| C3 | N1 | H1 | 115.1° | 120.0° |
| C2 | C3 | C11 | 116.2° | 119.2° |
| C3 | C2 | C1 | 129.1° | 135.7° |
| C3 | C2 | C14 | 120.0° | 118.1° |
| C3 | C11 | C12 | 121.9° | 122.4° |
| C3 | C11 | H11 | 119.1° | 118.8° |
| C2 | C1 | N | 101.7° | 108.6° |
| C1 | C2 | C14 | 111.0° | 106.2° |
| C2 | C1 | H10 | 129.1° | 125.7° |
| C1 | N | C | 123.4° | 124.7° |
| C1 | N | C15 | 114.7° | 110.5° |
| N | C1 | H10 | 129.1° | 125.7° |
| C16 | C | N | 116.1° | 120.0° |
| C16 | C | O | 120.2° | 119.9° |
| C | C16 | H13 | 109.3° | 109.4° |
| C | C16 | H14 | 109.3° | 109.4° |
| C2 | C14 | C15 | 109.1° | 106.1° |
| C2 | C14 | C13 | 121.0° | 118.2° |
| C11 | C12 | C13 | 122.7° | 122.5° |
| C12 | C11 | H11 | 119.0° | 118.8° |
| C11 | C12 | H12 | 118.7° | 118.7° |
| N | C | O | 123.6° | 120.1° |
| C | N | C15 | 121.9° | 124.8° |
| N | C15 | C14 | 103.0° | 108.5° |
| N | C15 | H6 | 128.5° | 125.7° |
| C15 | C14 | C13 | 129.9° | 135.7° |
| C14 | C15 | H6 | 128.5° | 125.7° |
| C14 | C13 | C12 | 118.3° | 119.5° |
| C14 | C13 | H5 | 120.9° | 120.3° |
| C12 | C13 | H5 | 120.9° | 120.2° |
| C13 | C12 | H12 | 118.7° | 118.8° |
| H7 | C17 | H8 | 109.4° | 109.5° |
| H7 | C17 | H9 | 109.5° | 109.4° |
| H8 | C17 | H9 | 109.5° | 109.5° |
| H13 | C16 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F | C7 | F2 | F1 | 120.5° | 119.9° |
| F | C7 | F2 | C6 | 120.2° | 120.0° |
| F | C7 | F1 | C6 | 120.0° | 120.0° |
| F | C7 | C6 | C5 | 104.7° | 29.9° |
| F | C7 | C6 | C8 | 75.7° | 150.0° |
| F2 | C7 | F1 | C6 | 119.6° | 120.0° |
| F2 | C7 | C6 | C5 | 15.5° | 150.0° |
| F2 | C7 | C6 | C8 | 164.1° | 30.0° |
| F1 | C7 | C6 | C5 | 135.4° | 90.0° |
| F1 | C7 | C6 | C8 | 44.2° | 90.0° |
| C7 | C6 | C5 | C8 | 179.6° | 180.0° |
| C7 | C6 | C5 | C4 | 179.9° | 180.0° |
| C7 | C6 | C8 | C9 | 179.9° | 180.0° |
| C7 | C6 | C5 | H2 | 0.1° | 0.1° |
| C7 | C6 | C8 | H3 | 0.1° | 0.1° |
| C6 | C5 | C4 | H2 | 180.0° | 179.9° |
| C5 | C6 | C8 | C9 | 0.5° | 0.0° |
| C6 | C5 | C4 | N1 | 179.9° | 180.0° |
| C6 | C5 | C4 | C10 | 0.8° | 0.3° |
| C5 | C6 | C8 | H3 | 179.5° | 180.0° |
| C8 | C6 | C5 | C4 | 0.5° | 0.0° |
| C6 | C8 | C9 | H3 | 180.0° | 180.0° |
| C6 | C8 | C9 | C10 | 0.7° | 0.3° |
| C8 | C6 | C5 | H2 | 179.5° | 180.0° |
| C6 | C8 | C9 | H15 | 179.2° | 180.0° |
| C5 | C4 | N1 | C10 | 179.1° | 179.7° |
| C5 | C4 | C10 | C9 | 1.0° | 0.6° |
| C5 | C4 | N1 | C3 | 164.2° | 42.7° |
| C5 | C4 | N1 | H1 | 15.8° | 137.6° |
| C5 | C4 | C10 | H4 | 179.0° | 179.8° |
| C8 | C9 | C10 | C4 | 1.0° | 0.6° |
| C8 | C9 | C10 | H15 | 180.0° | 179.7° |
| C8 | C9 | C10 | H4 | 179.0° | 179.7° |
| N1 | C4 | C10 | C9 | 179.9° | 179.7° |
| C4 | N1 | C3 | H1 | 180.0° | 179.7° |
| C4 | N1 | C3 | C2 | 161.2° | 172.0° |
| C4 | N1 | C3 | C11 | 20.1° | 7.8° |
| N1 | C4 | C5 | H2 | 0.1° | 0.0° |
| N1 | C4 | C10 | H4 | 0.1° | 0.0° |
| C4 | C10 | C9 | H4 | 180.0° | 179.7° |
| C10 | C4 | N1 | C3 | 16.7° | 137.5° |
| C10 | C4 | N1 | H1 | 163.3° | 42.2° |
| C10 | C4 | C5 | H2 | 179.2° | 179.7° |
| C4 | C10 | C9 | H15 | 179.0° | 179.7° |
| C10 | C9 | C8 | H3 | 179.3° | 179.7° |
| C17 | C16 | C | H13 | 120.1° | 120.1° |
| C17 | C16 | C | H14 | 120.1° | 120.0° |
| C17 | C16 | C | N | 92.6° | 180.0° |
| C17 | C16 | C | O | 88.0° | 0.1° |
| C16 | C17 | H7 | H8 | 120.0° | 120.1° |
| C16 | C17 | H7 | H9 | 120.0° | 119.9° |
| C16 | C17 | H8 | H9 | 120.0° | 120.0° |
| C17 | C16 | H13 | H14 | 119.7° | 120.0° |
| N1 | C3 | C2 | C11 | 178.8° | 179.8° |
| N1 | C3 | C2 | C1 | 0.8° | 0.0° |
| N1 | C3 | C2 | C14 | 179.5° | 180.0° |
| N1 | C3 | C11 | C12 | 179.6° | 180.0° |
| N1 | C3 | C11 | H11 | 0.4° | 0.1° |
| C3 | C2 | C1 | C14 | 179.7° | 180.0° |
| C3 | C2 | C1 | N | 176.2° | 180.0° |
| C2 | C3 | C11 | C12 | 0.9° | 0.3° |
| C3 | C2 | C14 | C15 | 179.8° | 180.0° |
| C3 | C2 | C14 | C13 | 0.2° | 0.0° |
| C2 | C3 | N1 | H1 | 18.8° | 8.3° |
| C3 | C2 | C1 | H10 | 3.8° | 0.0° |
| C2 | C3 | C11 | H11 | 179.1° | 179.7° |
| C11 | C3 | C2 | C1 | 179.6° | 179.7° |
| C11 | C3 | C2 | C14 | 0.7° | 0.3° |
| C3 | C11 | C12 | H11 | 180.0° | 179.9° |
| C3 | C11 | C12 | C13 | 0.7° | 0.0° |
| C11 | C3 | N1 | H1 | 159.9° | 172.0° |
| C3 | C11 | C12 | H12 | 179.4° | 180.0° |
| C2 | C1 | N | H10 | 180.0° | 180.0° |
| C2 | C1 | N | C | 172.5° | 180.0° |
| C2 | C1 | N | C15 | 7.0° | 0.0° |
| C1 | C2 | C14 | C15 | 0.0° | 0.0° |
| C1 | C2 | C14 | C13 | 180.0° | 180.0° |
| C1 | N | C | C16 | 118.2° | 180.0° |
| N | C1 | C2 | C14 | 4.0° | 0.0° |
| C1 | N | C | C15 | 179.4° | 180.0° |
| C1 | N | C | O | 62.4° | 0.0° |
| C1 | N | C15 | C14 | 7.1° | 0.0° |
| C1 | N | C15 | H6 | 172.9° | 179.9° |
| C16 | C | N | O | 179.4° | 180.0° |
| C16 | C | N | C15 | 61.2° | 0.0° |
| C | C16 | C17 | H7 | 180.0° | 60.0° |
| C | C16 | C17 | H8 | 60.0° | 60.0° |
| C | C16 | C17 | H9 | 60.0° | 180.0° |
| C | C16 | H13 | H14 | 119.7° | 120.0° |
| C2 | C14 | C15 | N | 4.0° | 0.0° |
| C2 | C14 | C15 | C13 | 180.0° | 180.0° |
| C2 | C14 | C13 | C12 | 0.1° | 0.3° |
| C2 | C14 | C13 | H5 | 179.9° | 180.0° |
| C2 | C14 | C15 | H6 | 176.0° | 179.9° |
| C14 | C2 | C1 | H10 | 176.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.1° | 0.3° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | H5 | 179.9° | 180.0° |
| C | N | C15 | C14 | 172.4° | 180.0° |
| C | N | C15 | H6 | 7.6° | 0.1° |
| C | N | C1 | H10 | 7.5° | 0.0° |
| N | C | C16 | H13 | 27.5° | 60.0° |
| N | C | C16 | H14 | 147.3° | 60.0° |
| O | C | N | C15 | 118.2° | 180.0° |
| O | C | C16 | H13 | 151.8° | 120.0° |
| O | C | C16 | H14 | 32.0° | 120.0° |
| N | C15 | C14 | H6 | 180.0° | 179.9° |
| N | C15 | C14 | C13 | 176.0° | 180.0° |
| C15 | N | C1 | H10 | 173.0° | 180.0° |
| C15 | C14 | C13 | C12 | 179.9° | 179.7° |
| C15 | C14 | C13 | H5 | 0.1° | 0.1° |
| C14 | C13 | C12 | H5 | 180.0° | 179.8° |
| C13 | C14 | C15 | H6 | 4.0° | 0.1° |
| C14 | C13 | C12 | H12 | 179.9° | 179.7° |
| C13 | C12 | C11 | H11 | 179.4° | 180.0° |
| H3 | C8 | C9 | H15 | 0.8° | 0.0° |
| H4 | C10 | C9 | H15 | 1.0° | 0.1° |
| H5 | C13 | C12 | H12 | 0.1° | 0.0° |
| H7 | C17 | H8 | H9 | 120.0° | 120.0° |
| H7 | C17 | C16 | H13 | 59.9° | 60.0° |
| H7 | C17 | C16 | H14 | 59.9° | 180.0° |
| H8 | C17 | C16 | H13 | 60.1° | 180.0° |
| H8 | C17 | C16 | H14 | 179.9° | 60.0° |
| H9 | C17 | C16 | H13 | 179.9° | 60.0° |
| H9 | C17 | C16 | H14 | 60.1° | 60.1° |
| H11 | C11 | C12 | H12 | 0.6° | 0.1° |
