TFK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.54Å | |
| C1 | F1 | sing | 1.40Å | 1.32Å | |
| C1 | F2 | sing | 1.40Å | 1.33Å | |
| C1 | F3 | sing | 1.40Å | 1.33Å | |
| C2 | C3 | sing | 1.51Å | 1.55Å | |
| C2 | O1 | doub | 1.21Å | 1.37Å | |
| C3 | C4 | sing | 1.53Å | 1.54Å | |
| C3 | N1 | sing | 1.46Å | 1.48Å | |
| C3 | H3 | sing | 1.09Å | 1.11Å | |
| C4 | C5 | sing | 1.53Å | 1.51Å | |
| C4 | C6 | sing | 1.53Å | 1.52Å | |
| C4 | H4 | sing | 1.09Å | 1.12Å | |
| C5 | H51 | sing | 1.09Å | 1.11Å | |
| C5 | H52 | sing | 1.09Å | 1.12Å | |
| C5 | H53 | sing | 1.09Å | 1.11Å | |
| C6 | H61 | sing | 1.09Å | 1.11Å | |
| C6 | H62 | sing | 1.09Å | 1.11Å | |
| 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 | 1.22Å | |
| C8 | N2 | sing | 1.46Å | 1.48Å | |
| C8 | H81 | sing | 1.09Å | 1.12Å | |
| C8 | H82 | sing | 1.09Å | 1.11Å | |
| C9 | C10 | sing | 1.41Å | 1.46Å | Aromatic |
| C9 | N2 | sing | 1.35Å | 1.40Å | Aromatic |
| C9 | O3 | doub | 1.22Å | 1.23Å | |
| C10 | C11 | doub | 1.38Å | 1.36Å | Aromatic |
| C10 | N3 | sing | 1.40Å | 1.42Å | |
| C11 | C12 | sing | 1.40Å | 1.42Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.10Å | |
| C12 | C13 | doub | 1.38Å | 1.36Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C13 | C14 | sing | 1.48Å | 1.49Å | Aromatic |
| C13 | N2 | sing | 1.37Å | 1.43Å | Aromatic |
| C14 | C15 | doub | 1.40Å | 1.40Å | Aromatic |
| C14 | C19 | sing | 1.40Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.10Å | |
| C16 | C17 | doub | 1.38Å | 1.36Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.10Å | |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.10Å | |
| C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.10Å | |
| C19 | H19 | sing | 1.08Å | 1.10Å | |
| C20 | N4 | sing | 1.47Å | 1.47Å | |
| C20 | H201 | sing | 1.09Å | 1.11Å | |
| C20 | H202 | sing | 1.09Å | 1.11Å | |
| C20 | H203 | sing | 1.09Å | 1.11Å | |
| N1 | HN1 | sing | 0.97Å | 1.02Å | |
| N3 | S1 | sing | 1.66Å | 1.62Å | |
| N3 | HN3 | sing | 0.97Å | 1.02Å | |
| N4 | S1 | sing | 1.65Å | 1.63Å | |
| N4 | HN4 | sing | 0.97Å | 1.02Å | |
| O4 | S1 | doub | 1.42Å | 1.40Å | |
| O5 | S1 | doub | 1.42Å | 1.41Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | F1 | 112.2° | 109.5° |
| C2 | C1 | F2 | 113.6° | 109.5° |
| C2 | C1 | F3 | 111.7° | 109.4° |
| C1 | C2 | C3 | 112.8° | 120.0° |
| C1 | C2 | O1 | 106.5° | 120.0° |
| F1 | C1 | F2 | 105.4° | 109.6° |
| F1 | C1 | F3 | 107.0° | 109.4° |
| F2 | C1 | F3 | 106.4° | 109.4° |
| C3 | C2 | O1 | 110.8° | 120.0° |
| C2 | C3 | C4 | 119.6° | 109.4° |
| C2 | C3 | N1 | 107.2° | 109.5° |
| C2 | C3 | H3 | 104.5° | 109.5° |
| C4 | C3 | N1 | 111.0° | 109.5° |
| C4 | C3 | H3 | 100.2° | 109.4° |
| C3 | C4 | C5 | 113.5° | 109.5° |
| C3 | C4 | C6 | 113.5° | 109.5° |
| C3 | C4 | H4 | 104.2° | 109.5° |
| N1 | C3 | H3 | 114.4° | 109.5° |
| C3 | N1 | C7 | 123.4° | 120.0° |
| C3 | N1 | HN1 | 124.1° | 120.0° |
| C5 | C4 | C6 | 111.2° | 109.5° |
| C5 | C4 | H4 | 106.9° | 109.5° |
| C4 | C5 | H51 | 113.5° | 109.5° |
| C4 | C5 | H52 | 110.7° | 109.5° |
| C4 | C5 | H53 | 110.7° | 109.4° |
| C6 | C4 | H4 | 106.9° | 109.5° |
| C4 | C6 | H61 | 113.4° | 109.4° |
| C4 | C6 | H62 | 110.7° | 109.4° |
| C4 | C6 | H63 | 110.7° | 109.4° |
| H51 | C5 | H52 | 110.7° | 109.5° |
| H51 | C5 | H53 | 110.8° | 109.5° |
| H52 | C5 | H53 | 99.6° | 109.4° |
| H61 | C6 | H62 | 110.8° | 109.5° |
| H61 | C6 | H63 | 110.8° | 109.5° |
| H62 | C6 | H63 | 99.5° | 109.5° |
| C8 | C7 | N1 | 113.9° | 120.0° |
| C8 | C7 | O2 | 121.5° | 120.0° |
| C7 | C8 | N2 | 111.3° | 109.5° |
| C7 | C8 | H81 | 111.5° | 109.5° |
| C7 | C8 | H82 | 111.5° | 109.5° |
| N1 | C7 | O2 | 124.5° | 120.0° |
| C7 | N1 | HN1 | 112.5° | 120.0° |
| N2 | C8 | H81 | 111.5° | 109.5° |
| N2 | C8 | H82 | 111.5° | 109.5° |
| C8 | N2 | C9 | 118.8° | 119.6° |
| C8 | N2 | C13 | 118.5° | 119.6° |
| H81 | C8 | H82 | 98.9° | 109.4° |
| C10 | C9 | N2 | 117.3° | 120.2° |
| C10 | C9 | O3 | 120.7° | 119.9° |
| C9 | C10 | C11 | 120.0° | 119.4° |
| C9 | C10 | N3 | 114.7° | 120.3° |
| N2 | C9 | O3 | 121.9° | 119.9° |
| C9 | N2 | C13 | 122.6° | 120.8° |
| C11 | C10 | N3 | 125.2° | 120.3° |
| C10 | C11 | C12 | 119.8° | 119.3° |
| C10 | C11 | H11 | 117.9° | 120.4° |
| C10 | N3 | S1 | 125.8° | 120.0° |
| C10 | N3 | HN3 | 106.4° | 120.0° |
| C12 | C11 | H11 | 122.3° | 120.4° |
| C11 | C12 | C13 | 123.6° | 119.8° |
| C11 | C12 | H12 | 120.4° | 120.1° |
| C13 | C12 | H12 | 116.0° | 120.1° |
| C12 | C13 | C14 | 122.1° | 119.7° |
| C12 | C13 | N2 | 116.1° | 120.5° |
| C14 | C13 | N2 | 121.7° | 119.7° |
| C13 | C14 | C15 | 120.6° | 120.1° |
| C13 | C14 | C19 | 119.7° | 120.2° |
| C15 | C14 | C19 | 119.3° | 119.7° |
| C14 | C15 | C16 | 119.9° | 119.8° |
| C14 | C15 | H15 | 121.0° | 120.1° |
| C14 | C19 | C18 | 119.7° | 119.8° |
| C14 | C19 | H19 | 120.8° | 120.1° |
| C16 | C15 | H15 | 119.1° | 120.1° |
| C15 | C16 | C17 | 120.2° | 120.2° |
| C15 | C16 | H16 | 120.4° | 119.9° |
| C17 | C16 | H16 | 119.4° | 119.9° |
| C16 | C17 | C18 | 120.7° | 120.3° |
| C16 | C17 | H17 | 118.8° | 119.9° |
| C18 | C17 | H17 | 120.5° | 119.9° |
| C17 | C18 | C19 | 120.0° | 120.2° |
| C17 | C18 | H18 | 120.2° | 119.9° |
| C19 | C18 | H18 | 119.8° | 119.9° |
| C18 | C19 | H19 | 119.5° | 120.1° |
| N4 | C20 | H201 | 122.4° | 109.4° |
| N4 | C20 | H202 | 107.5° | 109.5° |
| N4 | C20 | H203 | 107.5° | 109.5° |
| C20 | N4 | S1 | 122.5° | 120.0° |
| C20 | N4 | HN4 | 107.6° | 120.0° |
| H201 | C20 | H202 | 107.6° | 109.5° |
| H201 | C20 | H203 | 107.7° | 109.4° |
| H202 | C20 | H203 | 102.3° | 109.5° |
| S1 | N3 | HN3 | 106.4° | 120.0° |
| N3 | S1 | N4 | 102.0° | 107.4° |
| N3 | S1 | O4 | 107.4° | 105.7° |
| N3 | S1 | O5 | 107.4° | 105.8° |
| S1 | N4 | HN4 | 107.6° | 120.1° |
| N4 | S1 | O4 | 107.2° | 105.7° |
| N4 | S1 | O5 | 110.7° | 105.8° |
| O4 | S1 | O5 | 120.5° | 125.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | F1 | F2 | 124.1° | 120.1° |
| C2 | C1 | F1 | F3 | 122.9° | 119.9° |
| C2 | C1 | F2 | F3 | 123.3° | 120.0° |
| C1 | C2 | C3 | O1 | 119.3° | 179.9° |
| C1 | C2 | C3 | C4 | 159.1° | 123.8° |
| C1 | C2 | C3 | N1 | 73.5° | 116.1° |
| C1 | C2 | C3 | H3 | 48.2° | 3.9° |
| F1 | C1 | F2 | F3 | 113.4° | 120.0° |
| F1 | C1 | C2 | C3 | 58.8° | 175.2° |
| F1 | C1 | C2 | O1 | 179.5° | 4.7° |
| F2 | C1 | C2 | C3 | 178.3° | 55.1° |
| F2 | C1 | C2 | O1 | 60.0° | 124.8° |
| F3 | C1 | C2 | C3 | 61.4° | 64.9° |
| F3 | C1 | C2 | O1 | 60.4° | 115.3° |
| C2 | C3 | C4 | N1 | 125.6° | 120.1° |
| C2 | C3 | C4 | H3 | 113.2° | 119.9° |
| C2 | C3 | N1 | H3 | 115.3° | 120.0° |
| C2 | C3 | C4 | C5 | 161.5° | 63.6° |
| C2 | C3 | C4 | C6 | 70.3° | 56.4° |
| C2 | C3 | C4 | H4 | 45.6° | 176.4° |
| C2 | C3 | N1 | C7 | 115.4° | 150.0° |
| C2 | C3 | N1 | HN1 | 64.6° | 30.0° |
| O1 | C2 | C3 | C4 | 39.8° | 56.3° |
| O1 | C2 | C3 | N1 | 167.1° | 63.7° |
| O1 | C2 | C3 | H3 | 71.1° | 176.2° |
| C4 | C3 | N1 | H3 | 112.5° | 119.9° |
| C3 | C4 | C5 | C6 | 129.3° | 120.0° |
| C3 | C4 | C5 | H4 | 114.3° | 120.0° |
| C3 | C4 | C6 | H4 | 114.3° | 120.0° |
| C3 | C4 | C5 | H51 | 180.0° | 180.0° |
| C3 | C4 | C5 | H52 | 54.7° | 59.9° |
| C3 | C4 | C5 | H53 | 54.7° | 60.0° |
| C3 | C4 | C6 | H61 | 180.0° | 56.9° |
| C3 | C4 | C6 | H62 | 54.7° | 63.1° |
| C3 | C4 | C6 | H63 | 54.7° | 176.9° |
| C4 | C3 | N1 | C7 | 112.4° | 90.0° |
| C4 | C3 | N1 | HN1 | 67.7° | 90.0° |
| N1 | C3 | C4 | C5 | 72.9° | 56.5° |
| N1 | C3 | C4 | C6 | 55.3° | 176.5° |
| N1 | C3 | C4 | H4 | 171.2° | 63.5° |
| C3 | N1 | C7 | C8 | 173.8° | 180.0° |
| C3 | N1 | C7 | HN1 | 179.9° | 180.0° |
| C3 | N1 | C7 | O2 | 9.9° | 0.1° |
| H3 | C3 | C4 | C5 | 48.3° | 176.5° |
| H3 | C3 | C4 | C6 | 176.5° | 63.6° |
| H3 | C3 | C4 | H4 | 67.6° | 56.5° |
| H3 | C3 | N1 | C7 | 0.1° | 30.0° |
| H3 | C3 | N1 | HN1 | 179.9° | 150.0° |
| C5 | C4 | C6 | H4 | 116.3° | 120.0° |
| C4 | C5 | H51 | H52 | 125.2° | 120.1° |
| C4 | C5 | H51 | H53 | 125.2° | 120.0° |
| C4 | C5 | H52 | H53 | 116.5° | 119.9° |
| C5 | C4 | C6 | H61 | 50.6° | 63.1° |
| C5 | C4 | C6 | H62 | 74.7° | 176.9° |
| C5 | C4 | C6 | H63 | 175.9° | 57.0° |
| C6 | C4 | C5 | H51 | 50.7° | 60.0° |
| C6 | C4 | C5 | H52 | 175.9° | 179.9° |
| C6 | C4 | C5 | H53 | 74.6° | 60.0° |
| C4 | C6 | H61 | H62 | 125.3° | 120.0° |
| C4 | C6 | H61 | H63 | 125.3° | 120.0° |
| C4 | C6 | H62 | H63 | 116.5° | 119.9° |
| H4 | C4 | C5 | H51 | 65.7° | 60.0° |
| H4 | C4 | C5 | H52 | 59.6° | 60.0° |
| H4 | C4 | C5 | H53 | 169.0° | 180.0° |
| H4 | C4 | C6 | H61 | 65.7° | 176.9° |
| H4 | C4 | C6 | H62 | 169.0° | 56.9° |
| H4 | C4 | C6 | H63 | 59.6° | 63.0° |
| H51 | C5 | H52 | H53 | 116.7° | 120.0° |
| H61 | C6 | H62 | H63 | 116.7° | 120.1° |
| C8 | C7 | N1 | O2 | 176.3° | 179.9° |
| C7 | C8 | N2 | H81 | 125.2° | 120.1° |
| C7 | C8 | N2 | H82 | 125.3° | 120.0° |
| C7 | C8 | H81 | H82 | 117.4° | 120.0° |
| C7 | C8 | N2 | C9 | 72.2° | 89.7° |
| C7 | C8 | N2 | C13 | 111.2° | 90.0° |
| C8 | C7 | N1 | HN1 | 6.2° | 0.0° |
| N1 | C7 | C8 | N2 | 160.7° | 180.0° |
| N1 | C7 | C8 | H81 | 74.1° | 59.9° |
| N1 | C7 | C8 | H82 | 35.4° | 60.0° |
| O2 | C7 | C8 | N2 | 15.8° | 0.1° |
| O2 | C7 | C8 | H81 | 109.5° | 120.0° |
| O2 | C7 | C8 | H82 | 141.0° | 120.1° |
| O2 | C7 | N1 | HN1 | 170.1° | 179.9° |
| N2 | C8 | H81 | H82 | 117.4° | 120.0° |
| C8 | N2 | C9 | C10 | 166.9° | 179.8° |
| C8 | N2 | C9 | C13 | 176.4° | 179.8° |
| C8 | N2 | C9 | O3 | 9.7° | 0.2° |
| C8 | N2 | C13 | C12 | 168.6° | 180.0° |
| C8 | N2 | C13 | C14 | 8.9° | 0.0° |
| H81 | C8 | N2 | C9 | 162.6° | 30.3° |
| H81 | C8 | N2 | C13 | 14.0° | 149.9° |
| H82 | C8 | N2 | C9 | 53.0° | 150.3° |
| H82 | C8 | N2 | C13 | 123.5° | 29.9° |
| C10 | C9 | N2 | O3 | 176.6° | 179.5° |
| C9 | C10 | C11 | N3 | 177.6° | 179.8° |
| C9 | C10 | C11 | C12 | 0.9° | 0.2° |
| C9 | C10 | C11 | H11 | 179.1° | 179.8° |
| C10 | C9 | N2 | C13 | 9.4° | 0.5° |
| C9 | C10 | N3 | S1 | 169.9° | 179.8° |
| C9 | C10 | N3 | HN3 | 64.9° | 0.3° |
| N2 | C9 | C10 | C11 | 4.9° | 0.4° |
| N2 | C9 | C10 | N3 | 173.0° | 179.8° |
| C9 | N2 | C13 | C12 | 7.8° | 0.2° |
| C9 | N2 | C13 | C14 | 174.8° | 179.8° |
| O3 | C9 | C10 | C11 | 178.5° | 180.0° |
| O3 | C9 | C10 | N3 | 3.7° | 0.3° |
| O3 | C9 | N2 | C13 | 173.9° | 180.0° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 2.6° | 0.1° |
| C10 | C11 | C12 | H12 | 177.4° | 180.0° |
| C11 | C10 | N3 | S1 | 7.8° | 0.0° |
| C11 | C10 | N3 | HN3 | 117.4° | 180.0° |
| N3 | C10 | C11 | C12 | 178.5° | 179.9° |
| N3 | C10 | C11 | H11 | 1.5° | 0.0° |
| C10 | N3 | S1 | HN3 | 125.2° | 179.9° |
| C10 | N3 | S1 | N4 | 73.0° | 59.9° |
| C10 | N3 | S1 | O4 | 174.3° | 52.6° |
| C10 | N3 | S1 | O5 | 43.4° | 172.6° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 179.0° | 180.0° |
| C11 | C12 | C13 | N2 | 1.6° | 0.1° |
| H11 | C11 | C12 | C13 | 177.4° | 180.0° |
| H11 | C11 | C12 | H12 | 2.6° | 0.1° |
| C12 | C13 | C14 | N2 | 177.3° | 180.0° |
| C12 | C13 | C14 | C15 | 122.8° | 118.9° |
| C12 | C13 | C14 | C19 | 50.1° | 60.7° |
| H12 | C12 | C13 | C14 | 1.0° | 0.1° |
| H12 | C12 | C13 | N2 | 178.4° | 180.0° |
| C13 | C14 | C15 | C19 | 172.9° | 179.7° |
| C13 | C14 | C15 | C16 | 177.6° | 180.0° |
| C13 | C14 | C15 | H15 | 2.4° | 0.1° |
| C13 | C14 | C19 | C18 | 173.4° | 179.7° |
| C13 | C14 | C19 | H19 | 6.6° | 0.3° |
| N2 | C13 | C14 | C15 | 60.0° | 61.1° |
| N2 | C13 | C14 | C19 | 127.2° | 119.2° |
| C14 | C15 | C16 | H15 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 4.9° | 0.0° |
| C14 | C15 | C16 | H16 | 175.1° | 179.9° |
| C15 | C14 | C19 | C18 | 0.4° | 0.6° |
| C15 | C14 | C19 | H19 | 179.6° | 180.0° |
| C19 | C14 | C15 | C16 | 4.7° | 0.3° |
| C19 | C14 | C15 | H15 | 175.3° | 179.8° |
| C14 | C19 | C18 | C17 | 3.7° | 0.6° |
| C14 | C19 | C18 | H19 | 180.0° | 179.4° |
| C14 | C19 | C18 | H18 | 176.3° | 179.7° |
| C15 | C16 | C17 | H16 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.8° | 0.0° |
| C15 | C16 | C17 | H17 | 179.2° | 180.0° |
| H15 | C15 | C16 | C17 | 175.0° | 179.9° |
| H15 | C15 | C16 | H16 | 4.9° | 0.1° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 3.5° | 0.3° |
| C16 | C17 | C18 | H18 | 176.4° | 180.0° |
| H16 | C16 | C17 | C18 | 179.2° | 180.0° |
| H16 | C16 | C17 | H17 | 0.8° | 0.0° |
| C17 | C18 | C19 | H18 | 180.0° | 179.8° |
| C17 | C18 | C19 | H19 | 176.4° | 180.0° |
| H17 | C17 | C18 | C19 | 176.5° | 179.8° |
| H17 | C17 | C18 | H18 | 3.6° | 0.0° |
| H18 | C18 | C19 | H19 | 3.7° | 0.3° |
| N4 | C20 | H201 | H202 | 125.2° | 120.0° |
| N4 | C20 | H201 | H203 | 125.2° | 120.0° |
| N4 | C20 | H202 | H203 | 113.1° | 120.1° |
| C20 | N4 | S1 | N3 | 96.7° | 60.1° |
| C20 | N4 | S1 | HN4 | 125.3° | 180.0° |
| C20 | N4 | S1 | O4 | 16.1° | 172.6° |
| C20 | N4 | S1 | O5 | 149.3° | 52.6° |
| H201 | C20 | H202 | H203 | 113.2° | 120.0° |
| H201 | C20 | N4 | S1 | 180.0° | 180.0° |
| H201 | C20 | N4 | HN4 | 54.7° | 0.0° |
| H202 | C20 | N4 | S1 | 54.7° | 60.0° |
| H202 | C20 | N4 | HN4 | 180.0° | 120.0° |
| H203 | C20 | N4 | S1 | 54.7° | 60.0° |
| H203 | C20 | N4 | HN4 | 70.5° | 120.0° |
| N3 | S1 | N4 | O4 | 112.7° | 112.6° |
| N3 | S1 | N4 | O5 | 114.0° | 112.7° |
| N3 | S1 | N4 | HN4 | 138.0° | 119.9° |
| N3 | S1 | O4 | O5 | 123.2° | 123.1° |
| HN3 | N3 | S1 | N4 | 161.7° | 120.0° |
| HN3 | N3 | S1 | O4 | 49.1° | 127.4° |
| HN3 | N3 | S1 | O5 | 81.8° | 7.3° |
| N4 | S1 | O4 | O5 | 127.7° | 123.1° |
| HN4 | N4 | S1 | O4 | 109.3° | 7.4° |
| HN4 | N4 | S1 | O5 | 24.0° | 127.4° |
