T72
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F4 | C18 | sing | 1.40Å | 1.30Å | |
| F5 | C18 | sing | 1.40Å | 1.25Å | |
| F3 | C18 | sing | 1.40Å | 1.29Å | |
| C18 | C17 | sing | 1.51Å | 1.49Å | |
| C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C12 | doub | 1.40Å | 1.39Å | Aromatic |
| F | C15 | sing | 1.40Å | 1.30Å | |
| C14 | C15 | sing | 1.51Å | 1.48Å | |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| F1 | C15 | sing | 1.40Å | 1.28Å | |
| C15 | F2 | sing | 1.40Å | 1.30Å | |
| C12 | C13 | sing | 1.40Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.48Å | 1.46Å | |
| O1 | C11 | sing | 1.35Å | 1.39Å | Aromatic |
| O1 | C3 | sing | 1.34Å | 1.36Å | Aromatic |
| C11 | C4 | doub | 1.38Å | 1.36Å | Aromatic |
| O2 | C | doub | 1.21Å | 1.23Å | |
| C2 | C3 | sing | 1.51Å | 1.48Å | |
| C2 | C1 | sing | 1.53Å | 1.51Å | |
| C3 | N | doub | 1.30Å | 1.29Å | Aromatic |
| C | C1 | sing | 1.51Å | 1.49Å | |
| C | O | sing | 1.34Å | 1.32Å | |
| C4 | N | sing | 1.35Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.48Å | 1.47Å | |
| C6 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.37Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| O | H1 | sing | 0.97Å | 0.95Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C19 | H6 | sing | 1.08Å | 1.08Å | |
| C16 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| C8 | H11 | sing | 1.08Å | 1.08Å | |
| C7 | H12 | sing | 1.08Å | 1.08Å | |
| C6 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F4 | C18 | F5 | 104.9° | 109.5° |
| F4 | C18 | F3 | 106.7° | 109.5° |
| F4 | C18 | C17 | 113.0° | 109.5° |
| F5 | C18 | F3 | 106.6° | 109.5° |
| F5 | C18 | C17 | 112.9° | 109.4° |
| F3 | C18 | C17 | 112.1° | 109.4° |
| C18 | C17 | C16 | 120.1° | 119.9° |
| C18 | C17 | C19 | 119.7° | 120.0° |
| C16 | C17 | C19 | 120.3° | 120.1° |
| C17 | C16 | C14 | 119.3° | 120.3° |
| C17 | C16 | H7 | 120.3° | 119.8° |
| C17 | C19 | C12 | 120.3° | 119.9° |
| C17 | C19 | H6 | 119.8° | 120.0° |
| C16 | C14 | C15 | 119.9° | 119.9° |
| C16 | C14 | C13 | 120.3° | 120.1° |
| C14 | C16 | H7 | 120.4° | 119.8° |
| C19 | C12 | C13 | 119.5° | 119.7° |
| C19 | C12 | C11 | 120.2° | 120.2° |
| C12 | C19 | H6 | 119.9° | 120.1° |
| F | C15 | C14 | 112.6° | 109.5° |
| F | C15 | F1 | 106.7° | 109.5° |
| F | C15 | F2 | 105.8° | 109.5° |
| C15 | C14 | C13 | 119.8° | 119.9° |
| C14 | C15 | F1 | 112.1° | 109.4° |
| C14 | C15 | F2 | 112.4° | 109.4° |
| C14 | C13 | C12 | 120.2° | 119.8° |
| C14 | C13 | H8 | 119.9° | 120.1° |
| F1 | C15 | F2 | 106.8° | 109.5° |
| C13 | C12 | C11 | 120.2° | 120.1° |
| C12 | C13 | H8 | 119.9° | 120.1° |
| C12 | C11 | O1 | 115.3° | 126.8° |
| C12 | C11 | C4 | 137.4° | 126.8° |
| C11 | O1 | C3 | 104.4° | 108.0° |
| O1 | C11 | C4 | 107.2° | 106.5° |
| O1 | C3 | C2 | 117.5° | 125.2° |
| O1 | C3 | N | 113.7° | 109.6° |
| C11 | C4 | N | 109.1° | 107.0° |
| C11 | C4 | C5 | 131.9° | 126.5° |
| O2 | C | C1 | 122.4° | 120.0° |
| O2 | C | O | 124.2° | 120.0° |
| C3 | C2 | C1 | 111.9° | 109.5° |
| C2 | C3 | N | 128.8° | 125.2° |
| C3 | C2 | H4 | 108.9° | 109.5° |
| C3 | C2 | H5 | 108.9° | 109.5° |
| C2 | C1 | C | 112.7° | 109.5° |
| C2 | C1 | H2 | 108.6° | 109.4° |
| C2 | C1 | H3 | 108.7° | 109.5° |
| C1 | C2 | H4 | 108.9° | 109.4° |
| C1 | C2 | H5 | 108.9° | 109.5° |
| C3 | N | C4 | 105.6° | 108.9° |
| C1 | C | O | 113.4° | 120.0° |
| C | C1 | H2 | 108.7° | 109.5° |
| C | C1 | H3 | 108.6° | 109.5° |
| C | O | H1 | 109.5° | 117.0° |
| N | C4 | C5 | 118.9° | 126.5° |
| C4 | C5 | C6 | 121.0° | 120.1° |
| C4 | C5 | C10 | 120.3° | 120.1° |
| C5 | C6 | C7 | 120.4° | 119.9° |
| C6 | C5 | C10 | 118.7° | 119.7° |
| C5 | C6 | H13 | 119.8° | 120.1° |
| C6 | C7 | C8 | 120.3° | 120.1° |
| C6 | C7 | H12 | 119.8° | 119.9° |
| C7 | C6 | H13 | 119.8° | 120.1° |
| C5 | C10 | C9 | 120.5° | 119.8° |
| C5 | C10 | H9 | 119.8° | 120.1° |
| C7 | C8 | C9 | 119.8° | 120.3° |
| C7 | C8 | H11 | 120.1° | 119.9° |
| C8 | C7 | H12 | 119.9° | 120.0° |
| C10 | C9 | C8 | 120.3° | 120.1° |
| C9 | C10 | H9 | 119.8° | 120.1° |
| C10 | C9 | H10 | 119.8° | 119.9° |
| C8 | C9 | H10 | 119.8° | 120.0° |
| C9 | C8 | H11 | 120.1° | 119.8° |
| H2 | C1 | H3 | 109.5° | 109.4° |
| H4 | C2 | H5 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F4 | C18 | F5 | F3 | 113.0° | 120.1° |
| F4 | C18 | F5 | C17 | 123.5° | 120.0° |
| F4 | C18 | F3 | C17 | 124.2° | 120.0° |
| F4 | C18 | C17 | C16 | 103.3° | 119.9° |
| F4 | C18 | C17 | C19 | 78.3° | 60.0° |
| F5 | C18 | F3 | C17 | 124.0° | 119.9° |
| F5 | C18 | C17 | C16 | 15.6° | 0.1° |
| F5 | C18 | C17 | C19 | 162.9° | 180.0° |
| F3 | C18 | C17 | C16 | 136.0° | 120.1° |
| F3 | C18 | C17 | C19 | 42.4° | 60.0° |
| C18 | C17 | C16 | C19 | 178.4° | 179.9° |
| C18 | C17 | C16 | C14 | 178.7° | 180.0° |
| C18 | C17 | C19 | C12 | 179.4° | 180.0° |
| C18 | C17 | C19 | H6 | 0.6° | 0.1° |
| C18 | C17 | C16 | H7 | 1.3° | 0.1° |
| C17 | C16 | C14 | H7 | 180.0° | 180.0° |
| C16 | C17 | C19 | C12 | 1.0° | 0.1° |
| C17 | C16 | C14 | C15 | 177.6° | 179.9° |
| C17 | C16 | C14 | C13 | 1.0° | 0.1° |
| C16 | C17 | C19 | H6 | 179.0° | 180.0° |
| C19 | C17 | C16 | C14 | 0.3° | 0.0° |
| C17 | C19 | C12 | H6 | 180.0° | 179.9° |
| C17 | C19 | C12 | C13 | 0.4° | 0.1° |
| C17 | C19 | C12 | C11 | 177.4° | 179.7° |
| C19 | C17 | C16 | H7 | 179.7° | 180.0° |
| C16 | C14 | C15 | F | 46.4° | 120.0° |
| C16 | C14 | C15 | C13 | 178.6° | 180.0° |
| C16 | C14 | C15 | F1 | 73.9° | 120.0° |
| C16 | C14 | C15 | F2 | 165.7° | 0.0° |
| C16 | C14 | C13 | C12 | 1.6° | 0.1° |
| C16 | C14 | C13 | H8 | 178.4° | 179.7° |
| C19 | C12 | C13 | C14 | 0.8° | 0.1° |
| C19 | C12 | C13 | C11 | 177.8° | 179.8° |
| C19 | C12 | C11 | O1 | 39.5° | 131.8° |
| C19 | C12 | C11 | C4 | 142.4° | 48.1° |
| C19 | C12 | C13 | H8 | 179.2° | 179.8° |
| F | C15 | C14 | F1 | 120.3° | 120.0° |
| F | C15 | C14 | F2 | 119.3° | 120.0° |
| F | C15 | C14 | C13 | 132.2° | 60.0° |
| F | C15 | F1 | F2 | 112.8° | 120.0° |
| C14 | C15 | F1 | F2 | 123.5° | 120.0° |
| C15 | C14 | C13 | C12 | 177.0° | 179.9° |
| C15 | C14 | C16 | H7 | 2.4° | 0.0° |
| C15 | C14 | C13 | H8 | 3.0° | 0.3° |
| C13 | C14 | C15 | F1 | 107.5° | 60.0° |
| C13 | C14 | C15 | F2 | 12.8° | 180.0° |
| C14 | C13 | C12 | H8 | 180.0° | 179.7° |
| C14 | C13 | C12 | C11 | 178.7° | 179.7° |
| C13 | C14 | C16 | H7 | 179.0° | 180.0° |
| C13 | C12 | C11 | O1 | 138.4° | 48.0° |
| C13 | C12 | C11 | C4 | 39.8° | 132.1° |
| C13 | C12 | C19 | H6 | 179.6° | 180.0° |
| C12 | C11 | O1 | C4 | 178.7° | 180.0° |
| C12 | C11 | O1 | C3 | 179.5° | 180.0° |
| C12 | C11 | C4 | N | 179.2° | 179.8° |
| C12 | C11 | C4 | C5 | 4.3° | 0.0° |
| C11 | C12 | C19 | H6 | 2.6° | 0.2° |
| C11 | C12 | C13 | H8 | 1.3° | 0.0° |
| C11 | O1 | C3 | C2 | 179.8° | 179.9° |
| C11 | O1 | C3 | N | 0.3° | 0.2° |
| O1 | C11 | C4 | N | 0.9° | 0.2° |
| O1 | C11 | C4 | C5 | 174.0° | 179.9° |
| C3 | O1 | C11 | C4 | 0.8° | 0.0° |
| O1 | C3 | C2 | N | 179.8° | 179.7° |
| O1 | C3 | C2 | C1 | 160.3° | 89.8° |
| O1 | C3 | N | C4 | 0.3° | 0.3° |
| O1 | C3 | C2 | H4 | 79.4° | 150.3° |
| O1 | C3 | C2 | H5 | 39.9° | 30.3° |
| C11 | C4 | N | C3 | 0.7° | 0.4° |
| C11 | C4 | N | C5 | 175.7° | 179.8° |
| C11 | C4 | C5 | C6 | 49.5° | 138.3° |
| C11 | C4 | C5 | C10 | 130.6° | 42.0° |
| O2 | C | C1 | C2 | 30.4° | 0.1° |
| O2 | C | C1 | O | 179.5° | 179.7° |
| O2 | C | O | H1 | 0.0° | 0.0° |
| O2 | C | C1 | H2 | 150.9° | 120.0° |
| O2 | C | C1 | H3 | 90.1° | 120.0° |
| C3 | C2 | C1 | H4 | 120.4° | 120.0° |
| C3 | C2 | C1 | H5 | 120.4° | 120.1° |
| C3 | C2 | C1 | C | 160.6° | 180.0° |
| C2 | C3 | N | C4 | 179.6° | 179.9° |
| C3 | C2 | C1 | H2 | 40.0° | 60.0° |
| C3 | C2 | C1 | H3 | 79.0° | 59.9° |
| C3 | C2 | H4 | H5 | 118.9° | 120.0° |
| C1 | C2 | C3 | N | 19.9° | 90.0° |
| C2 | C1 | C | H2 | 120.5° | 120.0° |
| C2 | C1 | C | H3 | 120.5° | 120.1° |
| C2 | C1 | C | O | 149.1° | 179.7° |
| C2 | C1 | H2 | H3 | 118.5° | 119.9° |
| C1 | C2 | H4 | H5 | 118.9° | 120.0° |
| C3 | N | C4 | C5 | 175.0° | 179.8° |
| N | C3 | C2 | H4 | 100.5° | 30.0° |
| N | C3 | C2 | H5 | 140.3° | 150.0° |
| C1 | C | O | H1 | 179.5° | 179.7° |
| C | C1 | H2 | H3 | 118.5° | 120.0° |
| C | C1 | C2 | H4 | 79.1° | 60.0° |
| C | C1 | C2 | H5 | 40.2° | 59.9° |
| O | C | C1 | H2 | 28.6° | 60.3° |
| O | C | C1 | H3 | 90.4° | 59.7° |
| N | C4 | C5 | C6 | 135.9° | 41.9° |
| N | C4 | C5 | C10 | 43.9° | 137.8° |
| C4 | C5 | C6 | C10 | 179.8° | 179.7° |
| C4 | C5 | C6 | C7 | 179.1° | 179.8° |
| C4 | C5 | C10 | C9 | 179.9° | 180.0° |
| C4 | C5 | C10 | H9 | 0.1° | 0.0° |
| C4 | C5 | C6 | H13 | 0.9° | 0.0° |
| C5 | C6 | C7 | H13 | 180.0° | 179.8° |
| C5 | C6 | C7 | C8 | 0.6° | 0.5° |
| C6 | C5 | C10 | C9 | 0.0° | 0.3° |
| C6 | C5 | C10 | H9 | 180.0° | 179.7° |
| C5 | C6 | C7 | H12 | 179.3° | 179.7° |
| C7 | C6 | C5 | C10 | 0.7° | 0.5° |
| C6 | C7 | C8 | H12 | 180.0° | 179.7° |
| C6 | C7 | C8 | C9 | 0.2° | 0.3° |
| C6 | C7 | C8 | H11 | 179.8° | 179.8° |
| C5 | C10 | C9 | H9 | 180.0° | 180.0° |
| C5 | C10 | C9 | C8 | 0.9° | 0.0° |
| C5 | C10 | C9 | H10 | 179.1° | 179.9° |
| C10 | C5 | C6 | H13 | 179.3° | 179.7° |
| C7 | C8 | C9 | C10 | 0.9° | 0.0° |
| C7 | C8 | C9 | H11 | 180.0° | 179.9° |
| C7 | C8 | C9 | H10 | 179.1° | 179.9° |
| C8 | C7 | C6 | H13 | 179.4° | 179.7° |
| C10 | C9 | C8 | H10 | 180.0° | 179.9° |
| C10 | C9 | C8 | H11 | 179.0° | 180.0° |
| C8 | C9 | C10 | H9 | 179.1° | 180.0° |
| C9 | C8 | C7 | H12 | 179.8° | 179.9° |
| H2 | C1 | C2 | H4 | 160.4° | NaN° |
| H2 | C1 | C2 | H5 | 80.3° | 60.1° |
| H3 | C1 | C2 | H4 | 41.4° | 60.1° |
| H3 | C1 | C2 | H5 | 160.6° | 180.0° |
| H9 | C10 | C9 | H10 | 0.9° | 0.0° |
| H10 | C9 | C8 | H11 | 0.9° | 0.1° |
| H11 | C8 | C7 | H12 | 0.2° | 0.0° |
| H12 | C7 | C6 | H13 | 0.7° | 0.0° |
