TFP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.37Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.35Å | Aromatic |
| C1 | C21 | sing | 1.51Å | 1.46Å | |
| C2 | C3 | sing | 1.38Å | 1.36Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | sing | 1.39Å | 1.41Å | Aromatic |
| C4 | S | sing | 1.76Å | 1.72Å | |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | N1 | sing | 1.39Å | 1.40Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| S | C7 | sing | 1.76Å | 1.78Å | |
| C7 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C7 | C12 | sing | 1.39Å | 1.42Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.10Å | |
| C10 | C11 | sing | 1.38Å | 1.37Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.10Å | |
| C11 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.10Å | |
| C12 | N1 | sing | 1.39Å | 1.39Å | |
| N1 | C13 | sing | 1.46Å | 1.43Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C13 | H131 | sing | 1.09Å | 1.12Å | |
| C13 | H132 | sing | 1.09Å | 1.11Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C14 | H141 | sing | 1.09Å | 1.12Å | |
| C14 | H142 | sing | 1.09Å | 1.12Å | |
| C15 | N2 | sing | 1.47Å | 1.47Å | |
| C15 | H151 | sing | 1.09Å | 1.11Å | |
| C15 | H152 | sing | 1.09Å | 1.12Å | |
| N2 | C16 | sing | 1.47Å | 1.46Å | |
| N2 | C19 | sing | 1.47Å | 1.46Å | |
| C16 | C17 | sing | 1.53Å | 1.52Å | |
| C16 | H161 | sing | 1.09Å | 1.11Å | |
| C16 | H162 | sing | 1.09Å | 1.11Å | |
| C17 | N3 | sing | 1.47Å | 1.46Å | |
| C17 | H171 | sing | 1.09Å | 1.11Å | |
| C17 | H172 | sing | 1.09Å | 1.11Å | |
| N3 | C18 | sing | 1.47Å | 1.46Å | |
| N3 | C20 | sing | 1.47Å | 1.46Å | |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| C18 | H181 | sing | 1.09Å | 1.12Å | |
| C18 | H182 | sing | 1.09Å | 1.12Å | |
| C19 | H191 | sing | 1.09Å | 1.12Å | |
| C19 | H192 | sing | 1.09Å | 1.11Å | |
| C20 | H201 | sing | 1.09Å | 1.12Å | |
| C20 | H202 | sing | 1.09Å | 1.11Å | |
| C20 | H203 | sing | 1.09Å | 1.11Å | |
| C21 | F1 | sing | 1.40Å | 1.26Å | |
| C21 | F2 | sing | 1.40Å | 1.27Å | |
| C21 | F3 | sing | 1.40Å | 1.28Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 124.9° | 120.0° |
| C2 | C1 | C21 | 119.6° | 120.0° |
| C1 | C2 | C3 | 118.9° | 120.1° |
| C1 | C2 | H2 | 120.8° | 120.0° |
| C6 | C1 | C21 | 115.5° | 120.0° |
| C1 | C6 | C5 | 117.3° | 120.4° |
| C1 | C6 | H6 | 120.1° | 119.8° |
| C1 | C21 | F1 | 111.4° | 109.4° |
| C1 | C21 | F2 | 111.6° | 109.5° |
| C1 | C21 | F3 | 117.5° | 109.5° |
| C3 | C2 | H2 | 120.3° | 120.0° |
| C2 | C3 | C4 | 119.4° | 120.3° |
| C2 | C3 | H3 | 118.8° | 119.8° |
| C4 | C3 | H3 | 121.7° | 119.8° |
| C3 | C4 | C5 | 120.0° | 119.5° |
| C3 | C4 | S | 119.3° | 118.8° |
| C5 | C4 | S | 120.6° | 121.7° |
| C4 | C5 | C6 | 119.4° | 119.7° |
| C4 | C5 | N1 | 122.0° | 121.5° |
| C4 | S | C7 | 98.3° | 101.7° |
| C6 | C5 | N1 | 118.5° | 118.7° |
| C5 | C6 | H6 | 122.6° | 119.8° |
| C5 | N1 | C12 | 116.8° | 123.0° |
| C5 | N1 | C13 | 120.6° | 118.5° |
| S | C7 | C8 | 118.9° | 118.8° |
| S | C7 | C12 | 121.7° | 121.7° |
| C8 | C7 | C12 | 119.4° | 119.5° |
| C7 | C8 | C9 | 119.4° | 120.4° |
| C7 | C8 | H8 | 121.0° | 119.8° |
| C7 | C12 | C11 | 119.6° | 119.7° |
| C7 | C12 | N1 | 119.3° | 121.7° |
| C9 | C8 | H8 | 119.6° | 119.8° |
| C8 | C9 | C10 | 121.0° | 120.0° |
| C8 | C9 | H9 | 119.6° | 120.0° |
| C10 | C9 | H9 | 119.4° | 120.0° |
| C9 | C10 | C11 | 121.0° | 120.0° |
| C9 | C10 | H10 | 119.6° | 120.0° |
| C11 | C10 | H10 | 119.4° | 120.1° |
| C10 | C11 | C12 | 119.5° | 120.4° |
| C10 | C11 | H11 | 119.4° | 119.8° |
| C12 | C11 | H11 | 121.1° | 119.8° |
| C11 | C12 | N1 | 121.0° | 118.6° |
| C12 | N1 | C13 | 116.8° | 118.5° |
| N1 | C13 | C14 | 114.7° | 109.5° |
| N1 | C13 | H131 | 110.3° | 109.5° |
| N1 | C13 | H132 | 110.3° | 109.5° |
| C14 | C13 | H131 | 110.3° | 109.4° |
| C14 | C13 | H132 | 110.3° | 109.5° |
| C13 | C14 | C15 | 113.2° | 109.5° |
| C13 | C14 | H141 | 110.8° | 109.5° |
| C13 | C14 | H142 | 110.8° | 109.5° |
| H131 | C13 | H132 | 100.0° | 109.4° |
| C15 | C14 | H141 | 110.9° | 109.4° |
| C15 | C14 | H142 | 110.9° | 109.5° |
| C14 | C15 | N2 | 114.0° | 109.4° |
| C14 | C15 | H151 | 110.5° | 109.5° |
| C14 | C15 | H152 | 110.5° | 109.6° |
| H141 | C14 | H142 | 99.4° | 109.5° |
| N2 | C15 | H151 | 110.6° | 109.4° |
| N2 | C15 | H152 | 110.6° | 109.4° |
| C15 | N2 | C16 | 106.6° | 106.7° |
| C15 | N2 | C19 | 110.5° | 106.7° |
| H151 | C15 | H152 | 99.7° | 109.5° |
| C16 | N2 | C19 | 106.9° | 106.8° |
| N2 | C16 | C17 | 112.2° | 109.7° |
| N2 | C16 | H161 | 111.2° | 109.4° |
| N2 | C16 | H162 | 111.2° | 109.5° |
| N2 | C19 | C18 | 112.9° | 109.7° |
| N2 | C19 | H191 | 111.0° | 109.4° |
| N2 | C19 | H192 | 111.0° | 109.5° |
| C17 | C16 | H161 | 111.3° | 109.5° |
| C17 | C16 | H162 | 111.2° | 109.4° |
| C16 | C17 | N3 | 112.3° | 109.6° |
| C16 | C17 | H171 | 111.2° | 109.5° |
| C16 | C17 | H172 | 111.2° | 109.5° |
| H161 | C16 | H162 | 99.2° | 109.3° |
| N3 | C17 | H171 | 111.1° | 109.5° |
| N3 | C17 | H172 | 111.2° | 109.4° |
| C17 | N3 | C18 | 107.0° | 106.9° |
| C17 | N3 | C20 | 108.3° | 106.8° |
| H171 | C17 | H172 | 99.2° | 109.4° |
| C18 | N3 | C20 | 107.6° | 106.7° |
| N3 | C18 | C19 | 112.4° | 109.7° |
| N3 | C18 | H181 | 111.2° | 109.5° |
| N3 | C18 | H182 | 111.2° | 109.4° |
| N3 | C20 | H201 | 108.3° | 109.6° |
| N3 | C20 | H202 | 112.6° | 109.4° |
| N3 | C20 | H203 | 112.6° | 109.5° |
| C19 | C18 | H181 | 111.1° | 109.5° |
| C19 | C18 | H182 | 111.2° | 109.4° |
| C18 | C19 | H191 | 110.9° | 109.5° |
| C18 | C19 | H192 | 110.9° | 109.4° |
| H181 | C18 | H182 | 99.1° | 109.4° |
| H191 | C19 | H192 | 99.3° | 109.3° |
| H201 | C20 | H202 | 112.6° | 109.4° |
| H201 | C20 | H203 | 112.7° | 109.5° |
| H202 | C20 | H203 | 97.9° | 109.4° |
| F1 | C21 | F2 | 105.3° | 109.4° |
| F1 | C21 | F3 | 101.8° | 109.5° |
| F2 | C21 | F3 | 108.3° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C21 | 179.0° | 180.0° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.1° | 0.1° |
| C1 | C2 | C3 | H3 | 179.9° | 180.0° |
| C2 | C1 | C6 | C5 | 0.2° | 0.2° |
| C2 | C1 | C6 | H6 | 179.7° | 180.0° |
| C2 | C1 | C21 | F1 | 53.9° | 0.0° |
| C2 | C1 | C21 | F2 | 63.5° | 120.0° |
| C2 | C1 | C21 | F3 | 170.6° | 120.0° |
| C6 | C1 | C2 | C3 | 0.5° | 0.0° |
| C6 | C1 | C2 | H2 | 179.5° | 180.0° |
| C1 | C6 | C5 | C4 | 0.3° | 0.5° |
| C1 | C6 | C5 | H6 | 180.0° | 179.8° |
| C1 | C6 | C5 | N1 | 179.0° | 179.8° |
| C6 | C1 | C21 | F1 | 125.2° | 180.0° |
| C6 | C1 | C21 | F2 | 117.5° | 60.0° |
| C6 | C1 | C21 | F3 | 8.4° | 60.0° |
| C21 | C1 | C2 | C3 | 178.5° | 180.0° |
| C21 | C1 | C2 | H2 | 1.6° | 0.1° |
| C21 | C1 | C6 | C5 | 178.7° | 179.8° |
| C21 | C1 | C6 | H6 | 1.3° | 0.0° |
| C1 | C21 | F1 | F2 | 121.1° | 120.0° |
| C1 | C21 | F1 | F3 | 126.0° | 120.0° |
| C1 | C21 | F2 | F3 | 130.8° | 120.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.4° | 0.4° |
| C2 | C3 | C4 | S | 177.9° | 180.0° |
| H2 | C2 | C3 | C4 | 179.8° | 180.0° |
| H2 | C2 | C3 | H3 | 0.1° | 0.1° |
| C3 | C4 | C5 | S | 178.3° | 179.6° |
| C3 | C4 | C5 | C6 | 0.6° | 0.5° |
| C3 | C4 | C5 | N1 | 178.6° | 179.8° |
| C3 | C4 | S | C7 | 150.1° | 160.3° |
| H3 | C3 | C4 | C5 | 179.6° | 179.8° |
| H3 | C3 | C4 | S | 2.1° | 0.1° |
| C4 | C5 | C6 | N1 | 179.3° | 179.3° |
| C4 | C5 | C6 | H6 | 179.7° | 179.7° |
| C5 | C4 | S | C7 | 28.2° | 19.4° |
| C4 | C5 | N1 | C12 | 42.9° | 27.1° |
| C4 | C5 | N1 | C13 | 109.5° | 153.2° |
| S | C4 | C5 | C6 | 177.6° | 179.8° |
| S | C4 | C5 | N1 | 3.1° | 0.6° |
| C4 | S | C7 | C8 | 149.8° | 160.4° |
| C4 | S | C7 | C12 | 29.9° | 19.7° |
| C6 | C5 | N1 | C12 | 137.8° | 153.7° |
| C6 | C5 | N1 | C13 | 69.7° | 26.1° |
| N1 | C5 | C6 | H6 | 1.0° | 0.5° |
| C5 | N1 | C12 | C7 | 40.4° | 26.8° |
| C5 | N1 | C12 | C11 | 139.9° | 153.2° |
| C5 | N1 | C12 | C13 | 153.5° | 179.8° |
| C5 | N1 | C13 | C14 | 82.1° | 89.7° |
| C5 | N1 | C13 | H131 | 43.1° | 30.3° |
| C5 | N1 | C13 | H132 | 152.6° | 150.3° |
| S | C7 | C8 | C12 | 179.7° | 180.0° |
| S | C7 | C8 | C9 | 179.6° | 180.0° |
| S | C7 | C8 | H8 | 0.4° | 0.0° |
| S | C7 | C12 | C11 | 179.6° | 180.0° |
| S | C7 | C12 | N1 | 0.7° | 0.0° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.0° | 0.0° |
| C7 | C8 | C9 | H9 | 180.0° | 180.0° |
| C8 | C7 | C12 | C11 | 0.1° | 0.1° |
| C8 | C7 | C12 | N1 | 179.6° | 180.0° |
| C12 | C7 | C8 | C9 | 0.1° | 0.0° |
| C12 | C7 | C8 | H8 | 179.9° | 179.9° |
| C7 | C12 | C11 | C10 | 0.0° | 0.1° |
| C7 | C12 | C11 | N1 | 179.7° | 180.0° |
| C7 | C12 | C11 | H11 | 180.0° | 180.0° |
| C7 | C12 | N1 | C13 | 113.1° | 153.4° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.1° | 0.0° |
| C8 | C9 | C10 | H10 | 179.9° | 180.0° |
| H8 | C8 | C9 | C10 | 180.0° | 179.9° |
| H8 | C8 | C9 | H9 | 0.0° | 0.1° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.1° | 0.1° |
| C9 | C10 | C11 | H11 | 179.9° | 180.0° |
| H9 | C9 | C10 | C11 | 179.9° | 180.0° |
| H9 | C9 | C10 | H10 | 0.1° | 0.0° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | N1 | 179.7° | 179.9° |
| H10 | C10 | C11 | C12 | 179.9° | 179.9° |
| H10 | C10 | C11 | H11 | 0.1° | 0.0° |
| C11 | C12 | N1 | C13 | 66.5° | 26.6° |
| H11 | C11 | C12 | N1 | 0.3° | 0.0° |
| C12 | N1 | C13 | C14 | 70.4° | 90.1° |
| C12 | N1 | C13 | H131 | 164.4° | 149.9° |
| C12 | N1 | C13 | H132 | 54.9° | 29.9° |
| N1 | C13 | C14 | H131 | 125.2° | 120.1° |
| N1 | C13 | C14 | H132 | 125.3° | 120.0° |
| N1 | C13 | H131 | H132 | 116.1° | 120.1° |
| N1 | C13 | C14 | C15 | 123.6° | 179.9° |
| N1 | C13 | C14 | H141 | 1.7° | 60.0° |
| N1 | C13 | C14 | H142 | 111.2° | 60.0° |
| C14 | C13 | H131 | H132 | 116.1° | 119.9° |
| C13 | C14 | C15 | H141 | 125.3° | 119.9° |
| C13 | C14 | C15 | H142 | 125.3° | 120.0° |
| C13 | C14 | H141 | H142 | 116.7° | 120.0° |
| C13 | C14 | C15 | N2 | 10.5° | 180.0° |
| C13 | C14 | C15 | H151 | 114.8° | 60.1° |
| C13 | C14 | C15 | H152 | 135.8° | 60.0° |
| H131 | C13 | C14 | C15 | 111.2° | 60.0° |
| H131 | C13 | C14 | H141 | 123.5° | 179.9° |
| H131 | C13 | C14 | H142 | 14.1° | 60.1° |
| H132 | C13 | C14 | C15 | 1.7° | 59.9° |
| H132 | C13 | C14 | H141 | 127.0° | 60.0° |
| H132 | C13 | C14 | H142 | 123.5° | 180.0° |
| C15 | C14 | H141 | H142 | 116.8° | 120.0° |
| C14 | C15 | N2 | H151 | 125.3° | 119.9° |
| C14 | C15 | N2 | H152 | 125.2° | 120.1° |
| C14 | C15 | H151 | H152 | 116.4° | 120.1° |
| C14 | C15 | N2 | C16 | 153.7° | 180.0° |
| C14 | C15 | N2 | C19 | 90.4° | 66.1° |
| H141 | C14 | C15 | N2 | 135.8° | 60.1° |
| H141 | C14 | C15 | H151 | 10.5° | 179.9° |
| H141 | C14 | C15 | H152 | 98.9° | 59.9° |
| H142 | C14 | C15 | N2 | 114.7° | 60.0° |
| H142 | C14 | C15 | H151 | 120.0° | 59.9° |
| H142 | C14 | C15 | H152 | 10.5° | 180.0° |
| N2 | C15 | H151 | H152 | 116.4° | 119.9° |
| C15 | N2 | C16 | C19 | 118.2° | 113.8° |
| C15 | N2 | C16 | C17 | 134.0° | 175.1° |
| C15 | N2 | C16 | H161 | 100.7° | 64.9° |
| C15 | N2 | C16 | H162 | 8.8° | 55.0° |
| C15 | N2 | C19 | C18 | 70.9° | 175.0° |
| C15 | N2 | C19 | H191 | 54.3° | 64.8° |
| C15 | N2 | C19 | H192 | 163.8° | 55.0° |
| H151 | C15 | N2 | C16 | 28.5° | 60.0° |
| H151 | C15 | N2 | C19 | 144.3° | 174.0° |
| H152 | C15 | N2 | C16 | 81.0° | 59.9° |
| H152 | C15 | N2 | C19 | 34.8° | 54.0° |
| N2 | C16 | C17 | H161 | 125.2° | 120.0° |
| N2 | C16 | C17 | H162 | 125.2° | 120.1° |
| N2 | C16 | H161 | H162 | 117.0° | 119.9° |
| N2 | C16 | C17 | N3 | 67.4° | 63.0° |
| N2 | C16 | C17 | H171 | 57.8° | 57.1° |
| N2 | C16 | C17 | H172 | 167.4° | 177.0° |
| C16 | N2 | C19 | C18 | 44.7° | 61.2° |
| C16 | N2 | C19 | H191 | 170.0° | 178.7° |
| C16 | N2 | C19 | H192 | 80.6° | 58.9° |
| C19 | N2 | C16 | C17 | 15.8° | 61.2° |
| C19 | N2 | C16 | H161 | 141.1° | 178.7° |
| C19 | N2 | C16 | H162 | 109.5° | 58.9° |
| N2 | C19 | C18 | N3 | 65.8° | 62.9° |
| N2 | C19 | C18 | H191 | 125.3° | 120.1° |
| N2 | C19 | C18 | H192 | 125.3° | 120.1° |
| N2 | C19 | C18 | H181 | 168.9° | 177.0° |
| N2 | C19 | C18 | H182 | 59.5° | 57.1° |
| N2 | C19 | H191 | H192 | 116.9° | 119.9° |
| C17 | C16 | H161 | H162 | 117.1° | 119.9° |
| C16 | C17 | N3 | H171 | 125.2° | 120.1° |
| C16 | C17 | N3 | H172 | 125.3° | 120.1° |
| C16 | C17 | H171 | H172 | 117.1° | 119.9° |
| C16 | C17 | N3 | C18 | 46.1° | 61.2° |
| C16 | C17 | N3 | C20 | 161.9° | 175.1° |
| H161 | C16 | C17 | N3 | 167.4° | 177.0° |
| H161 | C16 | C17 | H171 | 67.4° | 62.9° |
| H161 | C16 | C17 | H172 | 42.1° | 57.0° |
| H162 | C16 | C17 | N3 | 57.8° | 57.2° |
| H162 | C16 | C17 | H171 | 177.0° | 177.2° |
| H162 | C16 | C17 | H172 | 67.4° | 62.9° |
| N3 | C17 | H171 | H172 | 117.1° | 119.9° |
| C17 | N3 | C18 | C20 | 116.3° | 113.9° |
| C17 | N3 | C18 | C19 | 14.3° | 61.2° |
| C17 | N3 | C18 | H181 | 139.6° | 178.7° |
| C17 | N3 | C18 | H182 | 111.0° | 58.8° |
| C17 | N3 | C20 | H201 | 180.0° | 180.0° |
| C17 | N3 | C20 | H202 | 54.8° | 60.0° |
| C17 | N3 | C20 | H203 | 54.7° | 59.9° |
| H171 | C17 | N3 | C18 | 79.1° | 58.9° |
| H171 | C17 | N3 | C20 | 36.7° | 55.0° |
| H172 | C17 | N3 | C18 | 171.4° | 178.7° |
| H172 | C17 | N3 | C20 | 72.8° | 64.9° |
| N3 | C18 | C19 | H181 | 125.3° | 120.1° |
| N3 | C18 | C19 | H182 | 125.3° | 120.0° |
| N3 | C18 | H181 | H182 | 117.0° | 119.9° |
| N3 | C18 | C19 | H191 | 168.9° | 177.0° |
| N3 | C18 | C19 | H192 | 59.5° | 57.2° |
| C18 | N3 | C20 | H201 | 64.6° | 66.0° |
| C18 | N3 | C20 | H202 | 60.6° | 174.0° |
| C18 | N3 | C20 | H203 | 170.1° | 54.1° |
| C20 | N3 | C18 | C19 | 102.0° | 175.1° |
| C20 | N3 | C18 | H181 | 23.3° | 64.8° |
| C20 | N3 | C18 | H182 | 132.7° | 55.1° |
| N3 | C20 | H201 | H202 | 125.2° | 120.0° |
| N3 | C20 | H201 | H203 | 125.3° | 120.1° |
| N3 | C20 | H202 | H203 | 118.6° | 120.0° |
| C19 | C18 | H181 | H182 | 117.0° | 119.9° |
| C18 | C19 | H191 | H192 | 116.8° | 119.9° |
| H181 | C18 | C19 | H191 | 43.6° | 56.9° |
| H181 | C18 | C19 | H192 | 65.8° | 62.9° |
| H182 | C18 | C19 | H191 | 65.8° | 63.0° |
| H182 | C18 | C19 | H192 | 175.2° | 177.2° |
| H201 | C20 | H202 | H203 | 118.6° | 120.0° |
| F1 | C21 | F2 | F3 | 108.3° | 120.0° |
