TFI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.56Å | |
| C1 | F1 | sing | 1.40Å | 1.33Å | |
| C1 | F2 | sing | 1.40Å | 1.32Å | |
| C1 | F3 | sing | 1.40Å | 1.32Å | |
| C2 | C3 | sing | 1.51Å | 1.53Å | |
| C2 | O1 | doub | 1.21Å | 1.38Å | |
| C3 | C4 | sing | 1.53Å | 1.55Å | |
| C3 | N1 | sing | 1.46Å | 1.48Å | |
| C3 | H3 | sing | 1.09Å | 1.12Å | |
| C4 | C5 | sing | 1.53Å | 1.51Å | |
| C4 | C6 | sing | 1.53Å | 1.51Å | |
| C4 | H4 | sing | 1.09Å | 1.11Å | |
| C5 | H51 | sing | 1.09Å | 1.11Å | |
| C5 | H52 | sing | 1.09Å | 1.12Å | |
| C5 | H53 | sing | 1.09Å | 1.12Å | |
| C6 | H61 | sing | 1.09Å | 1.11Å | |
| C6 | H62 | sing | 1.09Å | 1.12Å | |
| C6 | H63 | sing | 1.09Å | 1.12Å | |
| C7 | C8 | sing | 1.51Å | 1.53Å | |
| C7 | N1 | sing | 1.35Å | 1.33Å | |
| C7 | O2 | doub | 1.21Å | 1.23Å | |
| C8 | N2 | sing | 1.46Å | 1.47Å | |
| C8 | H81 | sing | 1.09Å | 1.12Å | |
| C8 | H82 | sing | 1.09Å | 1.11Å | |
| C9 | C10 | sing | 1.42Å | 1.47Å | Aromatic |
| C9 | N2 | sing | 1.35Å | 1.40Å | Aromatic |
| C9 | O3 | doub | 1.22Å | 1.23Å | |
| C10 | C11 | doub | 1.37Å | 1.35Å | Aromatic |
| C10 | N4 | sing | 1.40Å | 1.42Å | |
| C11 | N3 | sing | 1.33Å | 1.38Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.10Å | |
| C12 | C13 | sing | 1.48Å | 1.50Å | Aromatic |
| C12 | N2 | sing | 1.37Å | 1.40Å | Aromatic |
| C12 | N3 | doub | 1.32Å | 1.31Å | Aromatic |
| C13 | C14 | sing | 1.40Å | 1.41Å | Aromatic |
| C13 | C18 | doub | 1.40Å | 1.40Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.37Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.10Å | |
| C15 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.10Å | |
| C16 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | N5 | sing | 1.39Å | 1.42Å | |
| C17 | C18 | sing | 1.38Å | 1.37Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.10Å | |
| C18 | H18 | sing | 1.08Å | 1.10Å | |
| C19 | S1 | sing | 1.81Å | 1.73Å | |
| C19 | H191 | sing | 1.09Å | 1.11Å | |
| C19 | H192 | sing | 1.09Å | 1.12Å | |
| C19 | H193 | sing | 1.09Å | 1.12Å | |
| N1 | HN1 | sing | 0.97Å | 1.02Å | |
| N4 | S1 | sing | 1.66Å | 1.63Å | |
| N4 | HN4 | sing | 0.97Å | 1.02Å | |
| N5 | HN51 | sing | 0.97Å | 1.02Å | |
| N5 | HN52 | sing | 0.97Å | 1.02Å | |
| O4 | S1 | doub | 1.42Å | 1.40Å | |
| O5 | S1 | doub | 1.42Å | 1.40Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | F1 | 113.2° | 109.5° |
| C2 | C1 | F2 | 113.4° | 109.5° |
| C2 | C1 | F3 | 111.7° | 109.4° |
| C1 | C2 | C3 | 112.8° | 120.0° |
| C1 | C2 | O1 | 106.9° | 120.0° |
| F1 | C1 | F2 | 105.6° | 109.5° |
| F1 | C1 | F3 | 106.4° | 109.5° |
| F2 | C1 | F3 | 106.0° | 109.5° |
| C3 | C2 | O1 | 110.1° | 120.0° |
| C2 | C3 | C4 | 120.7° | 109.5° |
| C2 | C3 | N1 | 107.1° | 109.5° |
| C2 | C3 | H3 | 103.9° | 109.5° |
| C4 | C3 | N1 | 111.5° | 109.5° |
| C4 | C3 | H3 | 98.8° | 109.5° |
| C3 | C4 | C5 | 112.8° | 109.4° |
| C3 | C4 | C6 | 114.1° | 109.5° |
| C3 | C4 | H4 | 104.2° | 109.5° |
| N1 | C3 | H3 | 114.8° | 109.5° |
| C3 | N1 | C7 | 122.1° | 120.1° |
| C3 | N1 | HN1 | 124.2° | 120.0° |
| C5 | C4 | C6 | 110.8° | 109.5° |
| C5 | C4 | H4 | 107.9° | 109.4° |
| C4 | C5 | H51 | 112.8° | 109.5° |
| C4 | C5 | H52 | 111.0° | 109.4° |
| C4 | C5 | H53 | 111.0° | 109.5° |
| C6 | C4 | H4 | 106.4° | 109.5° |
| C4 | C6 | H61 | 114.1° | 109.5° |
| C4 | C6 | H62 | 110.5° | 109.5° |
| C4 | C6 | H63 | 110.5° | 109.5° |
| H51 | C5 | H52 | 111.0° | 109.4° |
| H51 | C5 | H53 | 111.0° | 109.4° |
| H52 | C5 | H53 | 99.3° | 109.5° |
| H61 | C6 | H62 | 110.6° | 109.5° |
| H61 | C6 | H63 | 110.6° | 109.4° |
| H62 | C6 | H63 | 99.7° | 109.4° |
| C8 | C7 | N1 | 113.2° | 120.0° |
| C8 | C7 | O2 | 121.9° | 120.0° |
| C7 | C8 | N2 | 111.8° | 109.4° |
| C7 | C8 | H81 | 111.3° | 109.5° |
| C7 | C8 | H82 | 111.4° | 109.5° |
| N1 | C7 | O2 | 124.8° | 119.9° |
| C7 | N1 | HN1 | 113.6° | 120.0° |
| N2 | C8 | H81 | 111.3° | 109.5° |
| N2 | C8 | H82 | 111.3° | 109.4° |
| C8 | N2 | C9 | 119.6° | 120.1° |
| C8 | N2 | C12 | 118.5° | 120.1° |
| H81 | C8 | H82 | 99.0° | 109.4° |
| C10 | C9 | N2 | 116.0° | 118.6° |
| C10 | C9 | O3 | 122.0° | 120.7° |
| C9 | C10 | C11 | 117.8° | 118.8° |
| C9 | C10 | N4 | 116.6° | 120.6° |
| N2 | C9 | O3 | 122.0° | 120.7° |
| C9 | N2 | C12 | 121.9° | 119.8° |
| C11 | C10 | N4 | 125.6° | 120.6° |
| C10 | C11 | N3 | 123.5° | 120.1° |
| C10 | C11 | H11 | 117.1° | 120.0° |
| C10 | N4 | S1 | 123.7° | 120.0° |
| C10 | N4 | HN4 | 107.1° | 120.0° |
| N3 | C11 | H11 | 119.5° | 120.0° |
| C11 | N3 | C12 | 120.4° | 121.5° |
| C13 | C12 | N2 | 123.4° | 119.4° |
| C13 | C12 | N3 | 116.5° | 119.4° |
| C12 | C13 | C14 | 121.1° | 120.0° |
| C12 | C13 | C18 | 119.3° | 120.1° |
| N2 | C12 | N3 | 120.0° | 121.2° |
| C14 | C13 | C18 | 119.2° | 119.9° |
| C13 | C14 | C15 | 119.9° | 119.9° |
| C13 | C14 | H14 | 121.3° | 120.0° |
| C13 | C18 | C17 | 120.7° | 119.9° |
| C13 | C18 | H18 | 120.6° | 120.0° |
| C15 | C14 | H14 | 118.7° | 120.0° |
| C14 | C15 | C16 | 119.8° | 120.1° |
| C14 | C15 | H15 | 119.1° | 120.0° |
| C16 | C15 | H15 | 121.0° | 120.0° |
| C15 | C16 | C17 | 120.5° | 120.1° |
| C15 | C16 | N5 | 119.6° | 119.9° |
| C17 | C16 | N5 | 119.8° | 119.9° |
| C16 | C17 | C18 | 119.4° | 120.1° |
| C16 | C17 | H17 | 120.9° | 119.9° |
| C16 | N5 | HN51 | 119.6° | 120.0° |
| C16 | N5 | HN52 | 108.6° | 120.0° |
| C18 | C17 | H17 | 119.6° | 120.0° |
| C17 | C18 | H18 | 118.6° | 120.0° |
| S1 | C19 | H191 | 105.8° | 109.5° |
| S1 | C19 | H192 | 113.6° | 109.5° |
| S1 | C19 | H193 | 113.6° | 109.5° |
| C19 | S1 | N4 | 105.8° | 103.1° |
| C19 | S1 | O4 | 107.8° | 111.6° |
| C19 | S1 | O5 | 107.5° | 111.6° |
| H191 | C19 | H192 | 113.5° | 109.5° |
| H191 | C19 | H193 | 113.7° | 109.5° |
| H192 | C19 | H193 | 96.8° | 109.4° |
| S1 | N4 | HN4 | 107.2° | 120.0° |
| N4 | S1 | O4 | 107.4° | 102.8° |
| N4 | S1 | O5 | 107.3° | 102.8° |
| HN51 | N5 | HN52 | 108.6° | 120.0° |
| O4 | S1 | O5 | 120.3° | 122.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | F1 | F2 | 124.7° | 120.0° |
| C2 | C1 | F1 | F3 | 123.0° | 120.0° |
| C2 | C1 | F2 | F3 | 122.9° | 120.0° |
| C1 | C2 | C3 | O1 | 119.4° | 179.9° |
| C1 | C2 | C3 | C4 | 157.1° | 106.6° |
| C1 | C2 | C3 | N1 | 74.1° | 133.4° |
| C1 | C2 | C3 | H3 | 47.8° | 13.4° |
| F1 | C1 | F2 | F3 | 112.6° | 120.0° |
| F1 | C1 | C2 | C3 | 59.6° | 175.0° |
| F1 | C1 | C2 | O1 | 179.2° | 4.9° |
| F2 | C1 | C2 | C3 | 179.9° | 55.0° |
| F2 | C1 | C2 | O1 | 58.9° | 124.9° |
| F3 | C1 | C2 | C3 | 60.4° | 65.0° |
| F3 | C1 | C2 | O1 | 60.8° | 115.1° |
| C2 | C3 | C4 | N1 | 126.9° | 120.0° |
| C2 | C3 | C4 | H3 | 112.0° | 120.0° |
| C2 | C3 | N1 | H3 | 114.7° | 120.0° |
| C2 | C3 | C4 | C5 | 163.1° | 62.1° |
| C2 | C3 | C4 | C6 | 69.3° | 57.8° |
| C2 | C3 | C4 | H4 | 46.4° | 177.9° |
| C2 | C3 | N1 | C7 | 123.9° | 150.0° |
| C2 | C3 | N1 | HN1 | 56.0° | 29.9° |
| O1 | C2 | C3 | C4 | 37.7° | 73.5° |
| O1 | C2 | C3 | N1 | 166.5° | 46.5° |
| O1 | C2 | C3 | H3 | 71.6° | 166.5° |
| C4 | C3 | N1 | H3 | 111.2° | 120.0° |
| C3 | C4 | C5 | C6 | 129.3° | 120.0° |
| C3 | C4 | C5 | H4 | 114.5° | 120.0° |
| C3 | C4 | C6 | H4 | 114.3° | 120.1° |
| C3 | C4 | C5 | H51 | 180.0° | 180.0° |
| C3 | C4 | C5 | H52 | 54.7° | 60.0° |
| C3 | C4 | C5 | H53 | 54.7° | 60.0° |
| C3 | C4 | C6 | H61 | 180.0° | 66.0° |
| C3 | C4 | C6 | H62 | 54.7° | 54.1° |
| C3 | C4 | C6 | H63 | 54.7° | 174.0° |
| C4 | C3 | N1 | C7 | 102.1° | 90.0° |
| C4 | C3 | N1 | HN1 | 78.0° | 90.1° |
| N1 | C3 | C4 | C5 | 69.9° | 57.9° |
| N1 | C3 | C4 | C6 | 57.7° | 177.9° |
| N1 | C3 | C4 | H4 | 173.3° | 62.1° |
| C3 | N1 | C7 | C8 | 178.8° | 179.9° |
| C3 | N1 | C7 | HN1 | 180.0° | 180.0° |
| C3 | N1 | C7 | O2 | 5.6° | 0.0° |
| H3 | C3 | C4 | C5 | 51.2° | 177.9° |
| H3 | C3 | C4 | C6 | 178.8° | 62.1° |
| H3 | C3 | C4 | H4 | 65.6° | 57.9° |
| H3 | C3 | N1 | C7 | 9.2° | 30.0° |
| H3 | C3 | N1 | HN1 | 170.8° | 149.9° |
| C5 | C4 | C6 | H4 | 117.1° | 120.0° |
| C4 | C5 | H51 | H52 | 125.3° | 120.0° |
| C4 | C5 | H51 | H53 | 125.3° | 120.0° |
| C4 | C5 | H52 | H53 | 116.8° | 120.0° |
| C5 | C4 | C6 | H61 | 51.4° | 53.9° |
| C5 | C4 | C6 | H62 | 73.9° | 174.0° |
| C5 | C4 | C6 | H63 | 176.7° | 66.0° |
| C6 | C4 | C5 | H51 | 50.7° | 60.0° |
| C6 | C4 | C5 | H52 | 176.0° | 180.0° |
| C6 | C4 | C5 | H53 | 74.6° | 60.0° |
| C4 | C6 | H61 | H62 | 125.2° | 120.1° |
| C4 | C6 | H61 | H63 | 125.2° | 120.0° |
| C4 | C6 | H62 | H63 | 116.3° | 120.0° |
| H4 | C4 | C5 | H51 | 65.5° | 60.0° |
| H4 | C4 | C5 | H52 | 59.8° | 60.0° |
| H4 | C4 | C5 | H53 | 169.2° | 179.9° |
| H4 | C4 | C6 | H61 | 65.7° | 173.9° |
| H4 | C4 | C6 | H62 | 169.0° | 66.0° |
| H4 | C4 | C6 | H63 | 59.6° | 54.0° |
| H51 | C5 | H52 | H53 | 116.9° | 120.0° |
| H61 | C6 | H62 | H63 | 116.4° | 120.0° |
| C8 | C7 | N1 | O2 | 175.6° | 179.9° |
| C7 | C8 | N2 | H81 | 125.3° | 120.1° |
| C7 | C8 | N2 | H82 | 125.3° | 120.0° |
| C7 | C8 | H81 | H82 | 117.3° | 120.0° |
| C7 | C8 | N2 | C9 | 73.4° | 88.3° |
| C7 | C8 | N2 | C12 | 108.0° | 92.0° |
| C8 | C7 | N1 | HN1 | 1.2° | 0.0° |
| N1 | C7 | C8 | N2 | 166.8° | 180.0° |
| N1 | C7 | C8 | H81 | 68.0° | 59.9° |
| N1 | C7 | C8 | H82 | 41.5° | 60.1° |
| O2 | C7 | C8 | N2 | 9.0° | 0.1° |
| O2 | C7 | C8 | H81 | 116.2° | 120.0° |
| O2 | C7 | C8 | H82 | 134.3° | 120.0° |
| O2 | C7 | N1 | HN1 | 174.5° | 179.9° |
| N2 | C8 | H81 | H82 | 117.2° | 120.0° |
| C8 | N2 | C9 | C10 | 170.9° | 180.0° |
| C8 | N2 | C9 | C12 | 178.5° | 179.7° |
| C8 | N2 | C9 | O3 | 7.9° | 0.0° |
| C8 | N2 | C12 | C13 | 7.0° | 0.3° |
| C8 | N2 | C12 | N3 | 170.4° | 179.8° |
| H81 | C8 | N2 | C9 | 161.3° | 31.8° |
| H81 | C8 | N2 | C12 | 17.2° | 147.9° |
| H82 | C8 | N2 | C9 | 51.9° | 151.7° |
| H82 | C8 | N2 | C12 | 126.7° | 27.9° |
| C10 | C9 | N2 | O3 | 178.9° | 179.9° |
| C9 | C10 | C11 | N4 | 179.2° | 179.9° |
| C9 | C10 | C11 | N3 | 3.0° | 0.0° |
| C9 | C10 | C11 | H11 | 177.0° | 180.0° |
| C10 | C9 | N2 | C12 | 7.6° | 0.3° |
| C9 | C10 | N4 | S1 | 134.2° | 179.9° |
| C9 | C10 | N4 | HN4 | 100.6° | 0.0° |
| N2 | C9 | C10 | C11 | 2.1° | 0.1° |
| N2 | C9 | C10 | N4 | 177.2° | 180.0° |
| C9 | N2 | C12 | C13 | 174.5° | 179.9° |
| C9 | N2 | C12 | N3 | 8.1° | 0.5° |
| O3 | C9 | C10 | C11 | 179.0° | 180.0° |
| O3 | C9 | C10 | N4 | 1.7° | 0.0° |
| O3 | C9 | N2 | C12 | 173.6° | 179.7° |
| C10 | C11 | N3 | H11 | 180.0° | 180.0° |
| C10 | C11 | N3 | C12 | 2.9° | 0.2° |
| C11 | C10 | N4 | S1 | 45.1° | 0.0° |
| C11 | C10 | N4 | HN4 | 80.2° | 180.0° |
| N4 | C10 | C11 | N3 | 177.7° | 180.0° |
| N4 | C10 | C11 | H11 | 2.2° | 0.1° |
| C10 | N4 | S1 | C19 | 63.1° | 60.0° |
| C10 | N4 | S1 | HN4 | 125.2° | 180.0° |
| C10 | N4 | S1 | O4 | 178.0° | 176.2° |
| C10 | N4 | S1 | O5 | 51.4° | 56.1° |
| C11 | N3 | C12 | C13 | 179.7° | 180.0° |
| C11 | N3 | C12 | N2 | 2.7° | 0.5° |
| H11 | C11 | N3 | C12 | 177.2° | 179.8° |
| C13 | C12 | N2 | N3 | 177.3° | 179.5° |
| C12 | C13 | C14 | C18 | 172.8° | 179.8° |
| C12 | C13 | C14 | C15 | 178.8° | 180.0° |
| C12 | C13 | C14 | H14 | 1.2° | 0.0° |
| C12 | C13 | C18 | C17 | 175.9° | 179.8° |
| C12 | C13 | C18 | H18 | 4.0° | 0.3° |
| N2 | C12 | C13 | C14 | 62.3° | 125.1° |
| N2 | C12 | C13 | C18 | 125.0° | 55.1° |
| N3 | C12 | C13 | C14 | 120.3° | 54.5° |
| N3 | C12 | C13 | C18 | 52.4° | 125.3° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 3.2° | 0.0° |
| C13 | C14 | C15 | H15 | 176.8° | 180.0° |
| C14 | C13 | C18 | C17 | 3.0° | 0.4° |
| C14 | C13 | C18 | H18 | 176.9° | 180.0° |
| C18 | C13 | C14 | C15 | 6.0° | 0.2° |
| C18 | C13 | C14 | H14 | 173.9° | 179.8° |
| C13 | C18 | C17 | C16 | 2.8° | 0.4° |
| C13 | C18 | C17 | H18 | 180.0° | 179.5° |
| C13 | C18 | C17 | H17 | 177.2° | 179.7° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 2.7° | 0.1° |
| C14 | C15 | C16 | N5 | 175.4° | 180.0° |
| H14 | C14 | C15 | C16 | 176.8° | 180.0° |
| H14 | C14 | C15 | H15 | 3.2° | 0.0° |
| C15 | C16 | C17 | N5 | 178.0° | 179.9° |
| C15 | C16 | C17 | C18 | 5.7° | 0.1° |
| C15 | C16 | C17 | H17 | 174.3° | 180.0° |
| C15 | C16 | N5 | HN51 | 179.9° | 180.0° |
| C15 | C16 | N5 | HN52 | 54.7° | 0.0° |
| H15 | C15 | C16 | C17 | 177.3° | 179.9° |
| H15 | C15 | C16 | N5 | 4.7° | 0.0° |
| C16 | C17 | C18 | H17 | 180.0° | 179.9° |
| C16 | C17 | C18 | H18 | 177.3° | 180.0° |
| C17 | C16 | N5 | HN51 | 2.0° | 0.1° |
| C17 | C16 | N5 | HN52 | 123.3° | 180.0° |
| N5 | C16 | C17 | C18 | 172.4° | 179.8° |
| N5 | C16 | C17 | H17 | 7.6° | 0.1° |
| C16 | N5 | HN51 | HN52 | 125.4° | 179.9° |
| H17 | C17 | C18 | H18 | 2.7° | 0.2° |
| S1 | C19 | H191 | H192 | 125.2° | 120.0° |
| S1 | C19 | H191 | H193 | 125.3° | 120.0° |
| S1 | C19 | H192 | H193 | 119.5° | 120.0° |
| C19 | S1 | N4 | O4 | 114.9° | 116.2° |
| C19 | S1 | N4 | O5 | 114.5° | 116.1° |
| C19 | S1 | N4 | HN4 | 171.6° | 120.0° |
| C19 | S1 | O4 | O5 | 123.6° | 135.7° |
| H191 | C19 | H192 | H193 | 119.6° | 119.9° |
| H191 | C19 | S1 | N4 | 180.0° | 180.0° |
| H191 | C19 | S1 | O4 | 65.5° | 70.3° |
| H191 | C19 | S1 | O5 | 65.6° | 70.3° |
| H192 | C19 | S1 | N4 | 54.7° | 60.0° |
| H192 | C19 | S1 | O4 | 169.3° | 169.7° |
| H192 | C19 | S1 | O5 | 59.6° | 49.7° |
| H193 | C19 | S1 | N4 | 54.7° | 60.0° |
| H193 | C19 | S1 | O4 | 59.9° | 49.7° |
| H193 | C19 | S1 | O5 | 169.1° | 169.7° |
| N4 | S1 | O4 | O5 | 122.9° | 114.3° |
| HN4 | N4 | S1 | O4 | 56.7° | 3.9° |
| HN4 | N4 | S1 | O5 | 73.8° | 123.8° |
