TF3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.43Å | Aromatic |
| C1 | C3 | sing | 1.39Å | 1.42Å | Aromatic |
| C1 | O1 | sing | 1.36Å | 1.42Å | |
| C2 | C4 | sing | 1.38Å | 1.41Å | Aromatic |
| C2 | CL1 | sing | 1.74Å | 1.72Å | |
| C3 | C5 | doub | 1.38Å | 1.41Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| O1 | C6 | sing | 1.43Å | 1.42Å | |
| C4 | C7 | doub | 1.38Å | 1.42Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | C8 | sing | 1.51Å | 1.51Å | |
| C6 | H6C1 | sing | 1.09Å | 1.10Å | |
| C6 | H6C2 | sing | 1.09Å | 1.10Å | |
| C7 | C9 | sing | 1.51Å | 1.51Å | |
| C8 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C8 | C11 | sing | 1.38Å | 1.43Å | Aromatic |
| C9 | C12 | sing | 1.51Å | 1.56Å | |
| C9 | H9C1 | sing | 1.09Å | 1.10Å | |
| C9 | H9C2 | sing | 1.09Å | 1.10Å | |
| C10 | C13 | sing | 1.38Å | 1.41Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | C14 | doub | 1.38Å | 1.41Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | N1 | sing | 1.35Å | 1.37Å | |
| C12 | O2 | doub | 1.21Å | 1.24Å | |
| C13 | C15 | doub | 1.38Å | 1.44Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | C15 | sing | 1.38Å | 1.41Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| N1 | C16 | sing | 1.47Å | 1.48Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C15 | C17 | sing | 1.51Å | 1.52Å | |
| C16 | C18 | sing | 1.53Å | 1.52Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C17 | C19 | sing | 1.53Å | 1.53Å | |
| C17 | C20 | sing | 1.53Å | 1.54Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | N2 | sing | 1.47Å | 1.45Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C19 | H193 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C20 | H203 | sing | 1.09Å | 1.10Å | |
| N2 | H2N1 | sing | 1.01Å | 1.00Å | |
| N2 | H2N2 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C3 | 116.7° | 119.9° |
| C2 | C1 | O1 | 118.5° | 120.1° |
| C1 | C2 | C4 | 122.2° | 120.0° |
| C1 | C2 | CL1 | 120.9° | 120.0° |
| C3 | C1 | O1 | 124.7° | 120.0° |
| C1 | C3 | C5 | 121.1° | 120.0° |
| C1 | C3 | H3 | 119.4° | 120.0° |
| C1 | O1 | C6 | 119.2° | 106.8° |
| C4 | C2 | CL1 | 116.8° | 120.0° |
| C2 | C4 | C7 | 119.7° | 120.0° |
| C2 | C4 | H4 | 120.1° | 120.0° |
| C5 | C3 | H3 | 119.5° | 120.0° |
| C3 | C5 | C7 | 121.2° | 120.1° |
| C3 | C5 | H5 | 119.4° | 120.0° |
| O1 | C6 | C8 | 110.6° | 109.4° |
| O1 | C6 | H6C1 | 108.9° | 109.4° |
| O1 | C6 | H6C2 | 109.1° | 109.5° |
| C7 | C4 | H4 | 120.1° | 120.0° |
| C4 | C7 | C5 | 119.0° | 120.1° |
| C4 | C7 | C9 | 121.4° | 119.9° |
| C7 | C5 | H5 | 119.4° | 120.0° |
| C5 | C7 | C9 | 119.6° | 119.9° |
| C8 | C6 | H6C1 | 108.9° | 109.5° |
| C8 | C6 | H6C2 | 109.1° | 109.5° |
| C6 | C8 | C10 | 119.6° | 120.0° |
| C6 | C8 | C11 | 121.9° | 120.0° |
| H6C1 | C6 | H6C2 | 110.3° | 109.5° |
| C7 | C9 | C12 | 112.1° | 109.5° |
| C7 | C9 | H9C1 | 108.0° | 109.5° |
| C7 | C9 | H9C2 | 108.6° | 109.5° |
| C10 | C8 | C11 | 118.5° | 120.0° |
| C8 | C10 | C13 | 120.1° | 119.9° |
| C8 | C10 | H10 | 120.0° | 120.0° |
| C8 | C11 | C14 | 121.5° | 120.0° |
| C8 | C11 | H11 | 119.2° | 120.0° |
| C12 | C9 | H9C1 | 108.0° | 109.4° |
| C12 | C9 | H9C2 | 108.6° | 109.5° |
| C9 | C12 | N1 | 113.6° | 120.0° |
| C9 | C12 | O2 | 121.7° | 120.0° |
| H9C1 | C9 | H9C2 | 111.5° | 109.5° |
| C13 | C10 | H10 | 119.9° | 120.0° |
| C10 | C13 | C15 | 121.5° | 120.0° |
| C10 | C13 | H13 | 119.2° | 119.9° |
| C14 | C11 | H11 | 119.2° | 120.0° |
| C11 | C14 | C15 | 120.2° | 120.0° |
| C11 | C14 | H14 | 119.9° | 120.0° |
| N1 | C12 | O2 | 124.7° | 120.0° |
| C12 | N1 | C16 | 123.3° | 120.0° |
| C12 | N1 | H1 | 118.3° | 120.0° |
| C15 | C13 | H13 | 119.2° | 120.0° |
| C13 | C15 | C14 | 118.1° | 120.0° |
| C13 | C15 | C17 | 122.4° | 120.0° |
| C15 | C14 | H14 | 119.9° | 120.0° |
| C14 | C15 | C17 | 119.5° | 120.0° |
| C16 | N1 | H1 | 118.3° | 120.0° |
| N1 | C16 | C18 | 109.0° | 109.4° |
| N1 | C16 | H161 | 109.7° | 109.5° |
| N1 | C16 | H162 | 109.6° | 109.4° |
| C15 | C17 | C19 | 111.9° | 109.5° |
| C15 | C17 | C20 | 108.7° | 109.5° |
| C15 | C17 | H17 | 109.1° | 109.5° |
| C18 | C16 | H161 | 109.7° | 109.5° |
| C18 | C16 | H162 | 109.6° | 109.5° |
| C16 | C18 | N2 | 112.0° | 109.4° |
| C16 | C18 | H181 | 108.1° | 109.5° |
| C16 | C18 | H182 | 108.6° | 109.5° |
| H161 | C16 | H162 | 109.1° | 109.5° |
| C19 | C17 | C20 | 111.6° | 109.5° |
| C19 | C17 | H17 | 106.0° | 109.5° |
| C17 | C19 | H191 | 109.5° | 109.5° |
| C17 | C19 | H192 | 109.5° | 109.5° |
| C17 | C19 | H193 | 109.5° | 109.5° |
| C20 | C17 | H17 | 109.4° | 109.4° |
| C17 | C20 | H201 | 109.5° | 109.5° |
| C17 | C20 | H202 | 109.5° | 109.5° |
| C17 | C20 | H203 | 109.5° | 109.5° |
| N2 | C18 | H181 | 108.1° | 109.5° |
| N2 | C18 | H182 | 108.6° | 109.4° |
| C18 | N2 | H2N1 | 109.5° | 106.7° |
| C18 | N2 | H2N2 | 109.5° | 106.7° |
| H181 | C18 | H182 | 111.5° | 109.5° |
| H191 | C19 | H192 | 109.5° | 109.5° |
| H191 | C19 | H193 | 109.5° | 109.5° |
| H192 | C19 | H193 | 109.4° | 109.5° |
| H201 | C20 | H202 | 109.5° | 109.5° |
| H201 | C20 | H203 | 109.4° | 109.5° |
| H202 | C20 | H203 | 109.4° | 109.4° |
| H2N1 | N2 | H2N2 | 109.5° | 106.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C3 | O1 | 179.8° | 179.7° |
| C1 | C2 | C4 | CL1 | 179.4° | 179.6° |
| C2 | C1 | C3 | C5 | 0.4° | 0.2° |
| C2 | C1 | C3 | H3 | 179.6° | 179.7° |
| C2 | C1 | O1 | C6 | 178.2° | 179.7° |
| C1 | C2 | C4 | C7 | 0.7° | 0.4° |
| C1 | C2 | C4 | H4 | 179.3° | 179.8° |
| C3 | C1 | C2 | C4 | 0.7° | 0.5° |
| C3 | C1 | C2 | CL1 | 179.9° | 180.0° |
| C1 | C3 | C5 | H3 | 180.0° | 180.0° |
| C3 | C1 | O1 | C6 | 2.0° | 0.0° |
| C1 | C3 | C5 | C7 | 0.1° | 0.0° |
| C1 | C3 | C5 | H5 | 179.9° | 180.0° |
| O1 | C1 | C2 | C4 | 179.5° | 179.8° |
| O1 | C1 | C2 | CL1 | 0.1° | 0.2° |
| O1 | C1 | C3 | C5 | 179.8° | 180.0° |
| O1 | C1 | C3 | H3 | 0.2° | 0.0° |
| C1 | O1 | C6 | C8 | 178.8° | 180.0° |
| C1 | O1 | C6 | H6C1 | 59.3° | 60.0° |
| C1 | O1 | C6 | H6C2 | 61.2° | 60.0° |
| C2 | C4 | C7 | H4 | 180.0° | 179.8° |
| C2 | C4 | C7 | C5 | 0.4° | 0.2° |
| C2 | C4 | C7 | C9 | 179.3° | 179.8° |
| CL1 | C2 | C4 | C7 | 179.9° | 180.0° |
| CL1 | C2 | C4 | H4 | 0.1° | 0.2° |
| C3 | C5 | C7 | C4 | 0.2° | 0.1° |
| C3 | C5 | C7 | H5 | 180.0° | 180.0° |
| C3 | C5 | C7 | C9 | 179.5° | 180.0° |
| H3 | C3 | C5 | C7 | 179.8° | 180.0° |
| H3 | C3 | C5 | H5 | 0.2° | 0.0° |
| O1 | C6 | C8 | H6C1 | 119.5° | 120.0° |
| O1 | C6 | C8 | H6C2 | 120.0° | 120.0° |
| O1 | C6 | H6C1 | H6C2 | 119.7° | 120.0° |
| O1 | C6 | C8 | C10 | 168.9° | 90.0° |
| O1 | C6 | C8 | C11 | 11.3° | 90.0° |
| C4 | C7 | C5 | C9 | 179.7° | 180.0° |
| C4 | C7 | C5 | H5 | 179.9° | 180.0° |
| C4 | C7 | C9 | C12 | 83.0° | 90.0° |
| C4 | C7 | C9 | H9C1 | 158.1° | 30.0° |
| C4 | C7 | C9 | H9C2 | 36.9° | 150.1° |
| H4 | C4 | C7 | C5 | 179.6° | 180.0° |
| H4 | C4 | C7 | C9 | 0.7° | 0.0° |
| C5 | C7 | C9 | C12 | 96.6° | 90.0° |
| C5 | C7 | C9 | H9C1 | 22.2° | 150.0° |
| C5 | C7 | C9 | H9C2 | 143.4° | 30.0° |
| H5 | C5 | C7 | C9 | 0.5° | 0.0° |
| C8 | C6 | H6C1 | H6C2 | 119.7° | 120.1° |
| C6 | C8 | C10 | C11 | 179.9° | 180.0° |
| C6 | C8 | C10 | C13 | 180.0° | 180.0° |
| C6 | C8 | C10 | H10 | 0.0° | 0.1° |
| C6 | C8 | C11 | C14 | 180.0° | 179.9° |
| C6 | C8 | C11 | H11 | 0.0° | 0.0° |
| H6C1 | C6 | C8 | C10 | 71.6° | 150.0° |
| H6C1 | C6 | C8 | C11 | 108.3° | 30.0° |
| H6C2 | C6 | C8 | C10 | 48.8° | 30.0° |
| H6C2 | C6 | C8 | C11 | 131.3° | 150.0° |
| C7 | C9 | C12 | H9C1 | 118.9° | 120.0° |
| C7 | C9 | C12 | H9C2 | 120.0° | 120.0° |
| C7 | C9 | H9C1 | H9C2 | 119.3° | 120.0° |
| C7 | C9 | C12 | N1 | 67.9° | 180.0° |
| C7 | C9 | C12 | O2 | 112.3° | 0.0° |
| C8 | C10 | C13 | H10 | 180.0° | 179.9° |
| C10 | C8 | C11 | C14 | 0.1° | 0.2° |
| C10 | C8 | C11 | H11 | 179.9° | 180.0° |
| C8 | C10 | C13 | C15 | 0.0° | 0.1° |
| C8 | C10 | C13 | H13 | 180.0° | 180.0° |
| C11 | C8 | C10 | C13 | 0.1° | 0.0° |
| C11 | C8 | C10 | H10 | 179.9° | 179.9° |
| C8 | C11 | C14 | H11 | 180.0° | 179.8° |
| C8 | C11 | C14 | C15 | 0.1° | 0.4° |
| C8 | C11 | C14 | H14 | 179.9° | 180.0° |
| C12 | C9 | H9C1 | H9C2 | 119.3° | 120.0° |
| C9 | C12 | N1 | O2 | 179.8° | 180.0° |
| C9 | C12 | N1 | C16 | 179.9° | 180.0° |
| C9 | C12 | N1 | H1 | 0.1° | 0.0° |
| H9C1 | C9 | C12 | N1 | 173.2° | 60.0° |
| H9C1 | C9 | C12 | O2 | 6.6° | 120.0° |
| H9C2 | C9 | C12 | N1 | 52.1° | 60.0° |
| H9C2 | C9 | C12 | O2 | 127.7° | 120.0° |
| C10 | C13 | C15 | H13 | 180.0° | 179.9° |
| C10 | C13 | C15 | C14 | 0.0° | 0.3° |
| C10 | C13 | C15 | C17 | 179.5° | 180.0° |
| H10 | C10 | C13 | C15 | 179.9° | 180.0° |
| H10 | C10 | C13 | H13 | 0.0° | 0.1° |
| C11 | C14 | C15 | C13 | 0.1° | 0.5° |
| C11 | C14 | C15 | H14 | 180.0° | 179.6° |
| C11 | C14 | C15 | C17 | 179.4° | 179.8° |
| H11 | C11 | C14 | C15 | 179.9° | 179.8° |
| H11 | C11 | C14 | H14 | 0.1° | 0.2° |
| C12 | N1 | C16 | H1 | 180.0° | 180.0° |
| C12 | N1 | C16 | C18 | 93.2° | 180.0° |
| C12 | N1 | C16 | H161 | 27.0° | 60.0° |
| C12 | N1 | C16 | H162 | 146.8° | 60.0° |
| O2 | C12 | N1 | C16 | 0.1° | 0.0° |
| O2 | C12 | N1 | H1 | 179.9° | 180.0° |
| C13 | C15 | C14 | C17 | 179.5° | 179.8° |
| C13 | C15 | C14 | H14 | 179.9° | 179.9° |
| C13 | C15 | C17 | C19 | 29.3° | 120.0° |
| C13 | C15 | C17 | C20 | 94.4° | 120.0° |
| C13 | C15 | C17 | H17 | 146.3° | 0.1° |
| H13 | C13 | C15 | C14 | 180.0° | 179.8° |
| H13 | C13 | C15 | C17 | 0.5° | 0.0° |
| C14 | C15 | C17 | C19 | 151.2° | 60.3° |
| C14 | C15 | C17 | C20 | 85.1° | 59.7° |
| C14 | C15 | C17 | H17 | 34.2° | 179.7° |
| H14 | C14 | C15 | C17 | 0.5° | 0.2° |
| N1 | C16 | C18 | H161 | 120.2° | 120.0° |
| N1 | C16 | C18 | H162 | 120.0° | 119.9° |
| N1 | C16 | H161 | H162 | 120.1° | 120.0° |
| N1 | C16 | C18 | N2 | 168.7° | 180.0° |
| N1 | C16 | C18 | H181 | 49.8° | 60.0° |
| N1 | C16 | C18 | H182 | 71.3° | 60.1° |
| H1 | N1 | C16 | C18 | 86.8° | 0.0° |
| H1 | N1 | C16 | H161 | 153.0° | 120.0° |
| H1 | N1 | C16 | H162 | 33.2° | 120.0° |
| C15 | C17 | C19 | C20 | 122.1° | 120.0° |
| C15 | C17 | C19 | H17 | 118.9° | 120.0° |
| C15 | C17 | C20 | H17 | 119.1° | 120.0° |
| C15 | C17 | C19 | H191 | 4.2° | 180.0° |
| C15 | C17 | C19 | H192 | 115.8° | 60.1° |
| C15 | C17 | C19 | H193 | 124.2° | 60.0° |
| C15 | C17 | C20 | H201 | 37.5° | 60.0° |
| C15 | C17 | C20 | H202 | 157.6° | 60.0° |
| C15 | C17 | C20 | H203 | 82.5° | 180.0° |
| C18 | C16 | H161 | H162 | 120.1° | 120.0° |
| C16 | C18 | N2 | H181 | 118.9° | 120.0° |
| C16 | C18 | N2 | H182 | 120.0° | 120.0° |
| C16 | C18 | H181 | H182 | 119.3° | 120.0° |
| C16 | C18 | N2 | H2N1 | 25.1° | 180.0° |
| C16 | C18 | N2 | H2N2 | 145.1° | 66.2° |
| H161 | C16 | C18 | N2 | 71.1° | 60.0° |
| H161 | C16 | C18 | H181 | 169.9° | 180.0° |
| H161 | C16 | C18 | H182 | 48.9° | 59.9° |
| H162 | C16 | C18 | N2 | 48.7° | 60.1° |
| H162 | C16 | C18 | H181 | 70.2° | 59.9° |
| H162 | C16 | C18 | H182 | 168.7° | 180.0° |
| C19 | C17 | C20 | H17 | 117.0° | 120.0° |
| C17 | C19 | H191 | H192 | 120.0° | 120.0° |
| C17 | C19 | H191 | H193 | 120.0° | 120.0° |
| C17 | C19 | H192 | H193 | 120.0° | 120.0° |
| C19 | C17 | C20 | H201 | 86.4° | 60.0° |
| C19 | C17 | C20 | H202 | 33.7° | 180.0° |
| C19 | C17 | C20 | H203 | 153.7° | 60.0° |
| C20 | C17 | C19 | H191 | 117.9° | 60.0° |
| C20 | C17 | C19 | H192 | 122.1° | 179.9° |
| C20 | C17 | C19 | H193 | 2.1° | 60.0° |
| C17 | C20 | H201 | H202 | 120.0° | 120.0° |
| C17 | C20 | H201 | H203 | 120.0° | 120.0° |
| C17 | C20 | H202 | H203 | 120.0° | 120.0° |
| H17 | C17 | C19 | H191 | 123.0° | 60.0° |
| H17 | C17 | C19 | H192 | 3.0° | 60.0° |
| H17 | C17 | C19 | H193 | 117.0° | 180.0° |
| H17 | C17 | C20 | H201 | 156.6° | 180.0° |
| H17 | C17 | C20 | H202 | 83.4° | 60.0° |
| H17 | C17 | C20 | H203 | 36.6° | 60.0° |
| N2 | C18 | H181 | H182 | 119.3° | 120.0° |
| C18 | N2 | H2N1 | H2N2 | 120.1° | 113.8° |
| H181 | C18 | N2 | H2N1 | 93.8° | 60.0° |
| H181 | C18 | N2 | H2N2 | 26.2° | 173.8° |
| H182 | C18 | N2 | H2N1 | 145.1° | 60.0° |
| H182 | C18 | N2 | H2N2 | 94.9° | 53.8° |
| H191 | C19 | H192 | H193 | 120.0° | 120.0° |
| H201 | C20 | H202 | H203 | 120.0° | 120.0° |
