TF2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | S1 | sing | 1.76Å | 1.77Å | |
| C1 | C2 | doub | 1.38Å | 1.42Å | Aromatic |
| C1 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| S1 | N1 | sing | 1.66Å | 1.78Å | |
| S1 | O1 | doub | 1.42Å | 1.44Å | |
| S1 | O2 | doub | 1.42Å | 1.46Å | |
| C2 | C4 | sing | 1.38Å | 1.43Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| N1 | C6 | sing | 1.40Å | 1.45Å | |
| N1 | C7 | sing | 1.47Å | 1.51Å | |
| C4 | C8 | doub | 1.39Å | 1.45Å | Aromatic |
| C4 | C9 | sing | 1.51Å | 1.52Å | |
| C5 | C8 | sing | 1.39Å | 1.44Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | C10 | doub | 1.39Å | 1.42Å | Aromatic |
| C6 | C11 | sing | 1.39Å | 1.43Å | Aromatic |
| C7 | C12 | sing | 1.53Å | 1.56Å | |
| C7 | H7C1 | sing | 1.09Å | 1.11Å | |
| C7 | H7C2 | sing | 1.09Å | 1.12Å | |
| C8 | N2 | sing | 1.40Å | 1.37Å | |
| C9 | H9C1 | sing | 1.09Å | 1.11Å | |
| C9 | H9C2 | sing | 1.09Å | 1.12Å | |
| C9 | H9C3 | sing | 1.09Å | 1.11Å | |
| C10 | C13 | sing | 1.38Å | 1.41Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.10Å | |
| C11 | C14 | doub | 1.38Å | 1.42Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.12Å | |
| C12 | H122 | sing | 1.09Å | 1.11Å | |
| C12 | H123 | sing | 1.09Å | 1.11Å | |
| N2 | C15 | sing | 1.35Å | 1.36Å | |
| N2 | HA | sing | 0.97Å | 1.02Å | |
| C13 | C16 | doub | 1.38Å | 1.41Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| C14 | C16 | sing | 1.38Å | 1.42Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.10Å | |
| C15 | C17 | sing | 1.51Å | 1.56Å | |
| C15 | O3 | doub | 1.21Å | 1.24Å | |
| C16 | H16 | sing | 1.08Å | 1.10Å | |
| C17 | C18 | sing | 1.53Å | 1.55Å | |
| C17 | C19 | sing | 1.53Å | 1.54Å | |
| C17 | O4 | sing | 1.43Å | 1.43Å | |
| C18 | F1 | sing | 1.40Å | 1.34Å | |
| C18 | F2 | sing | 1.40Å | 1.32Å | |
| C18 | F3 | sing | 1.40Å | 1.31Å | |
| C19 | H191 | sing | 1.09Å | 1.12Å | |
| C19 | H192 | sing | 1.09Å | 1.12Å | |
| C19 | H193 | sing | 1.09Å | 1.11Å | |
| O4 | H4 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S1 | C1 | C2 | 120.5° | 119.9° |
| S1 | C1 | C3 | 118.3° | 120.0° |
| C1 | S1 | N1 | 109.4° | 107.4° |
| C1 | S1 | O1 | 109.8° | 105.8° |
| C1 | S1 | O2 | 108.2° | 105.8° |
| C2 | C1 | C3 | 121.2° | 120.1° |
| C1 | C2 | C4 | 120.1° | 120.1° |
| C1 | C2 | H2 | 120.0° | 120.0° |
| C1 | C3 | C5 | 119.8° | 120.1° |
| C1 | C3 | H3 | 120.1° | 119.9° |
| N1 | S1 | O1 | 105.6° | 105.7° |
| N1 | S1 | O2 | 105.8° | 105.8° |
| S1 | N1 | C6 | 119.3° | 120.0° |
| S1 | N1 | C7 | 123.5° | 120.0° |
| O1 | S1 | O2 | 117.7° | 125.4° |
| C4 | C2 | H2 | 119.9° | 119.9° |
| C2 | C4 | C8 | 118.5° | 120.0° |
| C2 | C4 | C9 | 118.9° | 120.0° |
| C5 | C3 | H3 | 120.1° | 120.0° |
| C3 | C5 | C8 | 121.0° | 119.9° |
| C3 | C5 | H5 | 119.5° | 120.0° |
| C6 | N1 | C7 | 114.8° | 120.0° |
| N1 | C6 | C10 | 119.3° | 120.1° |
| N1 | C6 | C11 | 121.4° | 120.1° |
| N1 | C7 | C12 | 114.9° | 109.5° |
| N1 | C7 | H7C1 | 110.2° | 109.4° |
| N1 | C7 | H7C2 | 110.2° | 109.5° |
| C8 | C4 | C9 | 122.6° | 120.0° |
| C4 | C8 | C5 | 119.4° | 119.8° |
| C4 | C8 | N2 | 118.3° | 120.1° |
| C4 | C9 | H9C1 | 118.9° | 109.4° |
| C4 | C9 | H9C2 | 108.8° | 109.5° |
| C4 | C9 | H9C3 | 108.8° | 109.4° |
| C8 | C5 | H5 | 119.5° | 120.0° |
| C5 | C8 | N2 | 122.2° | 120.1° |
| C10 | C6 | C11 | 119.2° | 119.8° |
| C6 | C10 | C13 | 120.8° | 119.9° |
| C6 | C10 | H10 | 119.6° | 120.0° |
| C6 | C11 | C14 | 119.8° | 120.0° |
| C6 | C11 | H11 | 120.1° | 120.0° |
| C12 | C7 | H7C1 | 110.2° | 109.5° |
| C12 | C7 | H7C2 | 110.2° | 109.5° |
| C7 | C12 | H121 | 114.9° | 109.5° |
| C7 | C12 | H122 | 110.2° | 109.5° |
| C7 | C12 | H123 | 110.2° | 109.5° |
| H7C1 | C7 | H7C2 | 100.0° | 109.5° |
| C8 | N2 | C15 | 128.7° | 120.0° |
| C8 | N2 | HA | 115.6° | 120.0° |
| H9C1 | C9 | H9C2 | 108.9° | 109.5° |
| H9C1 | C9 | H9C3 | 108.8° | 109.5° |
| H9C2 | C9 | H9C3 | 101.2° | 109.5° |
| C13 | C10 | H10 | 119.6° | 120.1° |
| C10 | C13 | C16 | 119.8° | 120.1° |
| C10 | C13 | H13 | 120.1° | 119.9° |
| C14 | C11 | H11 | 120.1° | 120.0° |
| C11 | C14 | C16 | 120.2° | 120.1° |
| C11 | C14 | H14 | 119.9° | 120.0° |
| H121 | C12 | H122 | 110.2° | 109.5° |
| H121 | C12 | H123 | 110.2° | 109.5° |
| H122 | C12 | H123 | 100.0° | 109.4° |
| C15 | N2 | HA | 115.6° | 120.0° |
| N2 | C15 | C17 | 111.6° | 120.0° |
| N2 | C15 | O3 | 126.8° | 120.0° |
| C16 | C13 | H13 | 120.1° | 120.0° |
| C13 | C16 | C14 | 120.2° | 120.1° |
| C13 | C16 | H16 | 119.9° | 120.0° |
| C16 | C14 | H14 | 119.9° | 120.0° |
| C14 | C16 | H16 | 119.9° | 119.9° |
| C17 | C15 | O3 | 121.6° | 120.0° |
| C15 | C17 | C18 | 112.3° | 109.5° |
| C15 | C17 | C19 | 106.8° | 109.5° |
| C15 | C17 | O4 | 110.3° | 109.5° |
| C18 | C17 | C19 | 113.0° | 109.4° |
| C18 | C17 | O4 | 104.5° | 109.5° |
| C17 | C18 | F1 | 109.1° | 109.5° |
| C17 | C18 | F2 | 110.2° | 109.5° |
| C17 | C18 | F3 | 109.4° | 109.5° |
| C19 | C17 | O4 | 110.0° | 109.5° |
| C17 | C19 | H191 | 106.9° | 109.5° |
| C17 | C19 | H192 | 113.2° | 109.5° |
| C17 | C19 | H193 | 113.2° | 109.4° |
| C17 | O4 | H4 | 110.3° | 106.9° |
| F1 | C18 | F2 | 110.3° | 109.5° |
| F1 | C18 | F3 | 109.1° | 109.4° |
| F2 | C18 | F3 | 108.7° | 109.4° |
| H191 | C19 | H192 | 113.1° | 109.5° |
| H191 | C19 | H193 | 113.2° | 109.5° |
| H192 | C19 | H193 | 97.3° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C1 | C2 | C3 | 180.0° | 179.6° |
| C1 | S1 | N1 | O1 | 118.1° | 112.6° |
| C1 | S1 | N1 | O2 | 116.4° | 112.6° |
| C1 | S1 | O1 | O2 | 124.4° | 123.1° |
| S1 | C1 | C2 | C4 | 180.0° | 179.8° |
| S1 | C1 | C2 | H2 | 0.0° | 0.4° |
| S1 | C1 | C3 | C5 | 179.7° | 180.0° |
| S1 | C1 | C3 | H3 | 0.2° | 0.2° |
| C1 | S1 | N1 | C6 | 166.8° | 95.5° |
| C1 | S1 | N1 | C7 | 32.0° | 84.4° |
| C2 | C1 | S1 | N1 | 71.6° | 85.5° |
| C2 | C1 | S1 | O1 | 43.8° | 161.9° |
| C2 | C1 | S1 | O2 | 173.5° | 27.1° |
| C1 | C2 | C4 | H2 | 180.0° | 179.4° |
| C2 | C1 | C3 | C5 | 0.3° | 0.4° |
| C2 | C1 | C3 | H3 | 179.7° | 179.7° |
| C1 | C2 | C4 | C8 | 0.3° | 0.6° |
| C1 | C2 | C4 | C9 | 178.2° | 179.7° |
| C3 | C1 | S1 | N1 | 108.4° | 94.9° |
| C3 | C1 | S1 | O1 | 136.2° | 17.7° |
| C3 | C1 | S1 | O2 | 6.5° | 152.5° |
| C3 | C1 | C2 | C4 | 0.0° | 0.6° |
| C3 | C1 | C2 | H2 | 180.0° | 179.9° |
| C1 | C3 | C5 | H3 | 180.0° | 179.8° |
| C1 | C3 | C5 | C8 | 0.2° | 0.1° |
| C1 | C3 | C5 | H5 | 179.8° | 179.9° |
| N1 | S1 | O1 | O2 | 117.8° | 123.1° |
| S1 | N1 | C6 | C7 | 162.7° | 180.0° |
| S1 | N1 | C6 | C10 | 55.5° | 119.4° |
| S1 | N1 | C6 | C11 | 121.6° | 60.8° |
| S1 | N1 | C7 | C12 | 114.3° | 94.0° |
| S1 | N1 | C7 | H7C1 | 120.5° | 26.0° |
| S1 | N1 | C7 | H7C2 | 11.0° | 146.0° |
| O1 | S1 | N1 | C6 | 75.0° | 17.0° |
| O1 | S1 | N1 | C7 | 86.1° | 163.0° |
| O2 | S1 | N1 | C6 | 50.4° | 151.9° |
| O2 | S1 | N1 | C7 | 148.5° | 28.1° |
| C2 | C4 | C8 | C9 | 178.4° | 179.7° |
| C2 | C4 | C8 | C5 | 0.3° | 0.3° |
| C2 | C4 | C8 | N2 | 179.9° | 179.7° |
| C2 | C4 | C9 | H9C1 | 180.0° | 89.8° |
| C2 | C4 | C9 | H9C2 | 54.7° | 30.2° |
| C2 | C4 | C9 | H9C3 | 54.7° | 150.2° |
| H2 | C2 | C4 | C8 | 179.7° | 180.0° |
| H2 | C2 | C4 | C9 | 1.8° | 0.3° |
| C3 | C5 | C8 | C4 | 0.1° | 0.1° |
| C3 | C5 | C8 | H5 | 180.0° | 180.0° |
| C3 | C5 | C8 | N2 | 179.7° | 179.9° |
| H3 | C3 | C5 | C8 | 179.8° | 180.0° |
| H3 | C3 | C5 | H5 | 0.2° | 0.1° |
| N1 | C6 | C10 | C11 | 177.2° | 179.8° |
| C6 | N1 | C7 | C12 | 83.8° | 86.0° |
| C6 | N1 | C7 | H7C1 | 41.4° | 154.0° |
| C6 | N1 | C7 | H7C2 | 150.9° | 34.0° |
| N1 | C6 | C10 | C13 | 177.1° | 180.0° |
| N1 | C6 | C10 | H10 | 2.9° | 0.0° |
| N1 | C6 | C11 | C14 | 177.0° | 179.8° |
| N1 | C6 | C11 | H11 | 2.9° | 0.2° |
| C7 | N1 | C6 | C10 | 107.2° | 60.5° |
| C7 | N1 | C6 | C11 | 75.7° | 119.2° |
| N1 | C7 | C12 | H7C1 | 125.3° | 120.0° |
| N1 | C7 | C12 | H7C2 | 125.3° | 120.0° |
| N1 | C7 | H7C1 | H7C2 | 116.0° | 120.0° |
| N1 | C7 | C12 | H121 | 180.0° | 175.3° |
| N1 | C7 | C12 | H122 | 54.7° | 64.7° |
| N1 | C7 | C12 | H123 | 54.7° | 55.2° |
| C4 | C8 | C5 | N2 | 179.6° | 180.0° |
| C4 | C8 | C5 | H5 | 179.9° | 180.0° |
| C8 | C4 | C9 | H9C1 | 1.6° | 90.0° |
| C8 | C4 | C9 | H9C2 | 126.9° | 150.0° |
| C8 | C4 | C9 | H9C3 | 123.7° | 30.0° |
| C4 | C8 | N2 | C15 | 162.6° | 157.1° |
| C4 | C8 | N2 | HA | 17.4° | 22.9° |
| C9 | C4 | C8 | C5 | 178.1° | 180.0° |
| C9 | C4 | C8 | N2 | 1.5° | 0.0° |
| C4 | C9 | H9C1 | H9C2 | 125.3° | 120.0° |
| C4 | C9 | H9C1 | H9C3 | 125.3° | 120.0° |
| C4 | C9 | H9C2 | H9C3 | 114.5° | 120.0° |
| C5 | C8 | N2 | C15 | 17.0° | 22.9° |
| C5 | C8 | N2 | HA | 163.0° | 157.1° |
| H5 | C5 | C8 | N2 | 0.3° | 0.0° |
| C6 | C10 | C13 | H10 | 180.0° | 180.0° |
| C10 | C6 | C11 | C14 | 0.1° | 0.4° |
| C10 | C6 | C11 | H11 | 179.9° | 180.0° |
| C6 | C10 | C13 | C16 | 0.1° | 0.0° |
| C6 | C10 | C13 | H13 | 179.9° | 180.0° |
| C11 | C6 | C10 | C13 | 0.1° | 0.2° |
| C11 | C6 | C10 | H10 | 179.9° | 179.8° |
| C6 | C11 | C14 | H11 | 180.0° | 179.6° |
| C6 | C11 | C14 | C16 | 0.1° | 0.4° |
| C6 | C11 | C14 | H14 | 179.9° | 179.8° |
| C12 | C7 | H7C1 | H7C2 | 116.1° | 120.0° |
| C7 | C12 | H121 | H122 | 125.3° | 120.0° |
| C7 | C12 | H121 | H123 | 125.3° | 120.0° |
| C7 | C12 | H122 | H123 | 116.0° | 120.0° |
| H7C1 | C7 | C12 | H121 | 54.7° | 64.7° |
| H7C1 | C7 | C12 | H122 | 180.0° | 55.3° |
| H7C1 | C7 | C12 | H123 | 70.6° | 175.2° |
| H7C2 | C7 | C12 | H121 | 54.7° | 55.3° |
| H7C2 | C7 | C12 | H122 | 70.6° | 175.3° |
| H7C2 | C7 | C12 | H123 | 180.0° | 64.8° |
| C8 | N2 | C15 | HA | 180.0° | 180.0° |
| C8 | N2 | C15 | C17 | 167.7° | 173.6° |
| C8 | N2 | C15 | O3 | 11.5° | 6.4° |
| H9C1 | C9 | H9C2 | H9C3 | 114.5° | 120.1° |
| C10 | C13 | C16 | H13 | 180.0° | 179.9° |
| C10 | C13 | C16 | C14 | 0.1° | 0.1° |
| C10 | C13 | C16 | H16 | 179.9° | 180.0° |
| H10 | C10 | C13 | C16 | 179.9° | 180.0° |
| H10 | C10 | C13 | H13 | 0.1° | 0.0° |
| C11 | C14 | C16 | C13 | 0.1° | 0.1° |
| C11 | C14 | C16 | H14 | 180.0° | 179.8° |
| C11 | C14 | C16 | H16 | 179.9° | 179.8° |
| H11 | C11 | C14 | C16 | 179.9° | 180.0° |
| H11 | C11 | C14 | H14 | 0.1° | 0.2° |
| H121 | C12 | H122 | H123 | 116.0° | 120.0° |
| N2 | C15 | C17 | O3 | 179.3° | 179.9° |
| N2 | C15 | C17 | C18 | 71.8° | 60.0° |
| N2 | C15 | C17 | C19 | 163.8° | 60.0° |
| N2 | C15 | C17 | O4 | 44.3° | 180.0° |
| HA | N2 | C15 | C17 | 12.3° | 6.4° |
| HA | N2 | C15 | O3 | 168.5° | 173.6° |
| C13 | C16 | C14 | H16 | 180.0° | 179.9° |
| C13 | C16 | C14 | H14 | 179.9° | 180.0° |
| H13 | C13 | C16 | C14 | 179.9° | 180.0° |
| H13 | C13 | C16 | H16 | 0.1° | 0.1° |
| H14 | C14 | C16 | H16 | 0.1° | 0.0° |
| C15 | C17 | C18 | C19 | 120.9° | 120.0° |
| C15 | C17 | C18 | O4 | 119.5° | 120.0° |
| C15 | C17 | C19 | O4 | 119.7° | 120.0° |
| C15 | C17 | C18 | F1 | 179.6° | 180.0° |
| C15 | C17 | C18 | F2 | 58.4° | 60.0° |
| C15 | C17 | C18 | F3 | 61.1° | 60.0° |
| C15 | C17 | C19 | H191 | 180.0° | 60.0° |
| C15 | C17 | C19 | H192 | 54.8° | 60.1° |
| C15 | C17 | C19 | H193 | 54.7° | 180.0° |
| C15 | C17 | O4 | H4 | 180.0° | 60.0° |
| O3 | C15 | C17 | C18 | 107.5° | 120.0° |
| O3 | C15 | C17 | C19 | 16.9° | 120.0° |
| O3 | C15 | C17 | O4 | 136.4° | 0.1° |
| C18 | C17 | C19 | O4 | 116.3° | 120.0° |
| C17 | C18 | F1 | F2 | 121.2° | 120.0° |
| C17 | C18 | F1 | F3 | 119.5° | 120.0° |
| C17 | C18 | F2 | F3 | 119.9° | 120.0° |
| C18 | C17 | C19 | H191 | 56.0° | 60.0° |
| C18 | C17 | C19 | H192 | 178.7° | 180.0° |
| C18 | C17 | C19 | H193 | 69.2° | 60.0° |
| C18 | C17 | O4 | H4 | 59.2° | 60.0° |
| C19 | C17 | C18 | F1 | 59.5° | 60.0° |
| C19 | C17 | C18 | F2 | 179.3° | 180.0° |
| C19 | C17 | C18 | F3 | 59.8° | 60.0° |
| C17 | C19 | H191 | H192 | 125.3° | 120.0° |
| C17 | C19 | H191 | H193 | 125.3° | 120.0° |
| C17 | C19 | H192 | H193 | 119.1° | 120.0° |
| C19 | C17 | O4 | H4 | 62.4° | 180.0° |
| O4 | C17 | C18 | F1 | 60.1° | 60.0° |
| O4 | C17 | C18 | F2 | 61.2° | 60.0° |
| O4 | C17 | C18 | F3 | 179.3° | 180.0° |
| O4 | C17 | C19 | H191 | 60.3° | 180.0° |
| O4 | C17 | C19 | H192 | 65.0° | 60.0° |
| O4 | C17 | C19 | H193 | 174.5° | 60.0° |
| F1 | C18 | F2 | F3 | 119.6° | 119.9° |
| H191 | C19 | H192 | H193 | 119.1° | 120.0° |
