TFZ
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
N | C8 | sing | 1.35Å | 1.34Å | |
N | C9 | sing | 1.40Å | 1.36Å | |
O | C8 | doub | 1.22Å | 1.22Å | |
C1 | F1 | sing | 1.40Å | 1.32Å | |
C1 | C2 | sing | 1.51Å | 1.51Å | |
C1 | F2 | sing | 1.40Å | 1.32Å | |
C1 | F3 | sing | 1.40Å | 1.32Å | |
C2 | C3 | doub | 1.40Å | 1.51Å | Aromatic |
C2 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
C3 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
C3 | C8 | sing | 1.48Å | 1.51Å | |
C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
C9 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
C9 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
C10 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
C12 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
C13 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
N | HN | sing | 0.97Å | 1.00Å | |
C4 | H4 | sing | 1.08Å | 1.08Å | |
C5 | H5 | sing | 1.08Å | 1.08Å | |
C6 | H6 | sing | 1.08Å | 1.08Å | |
C7 | H7 | sing | 1.08Å | 1.08Å | |
C10 | H10 | sing | 1.08Å | 1.08Å | |
C11 | H11 | sing | 1.08Å | 1.08Å | |
C12 | H12 | sing | 1.08Å | 1.08Å | |
C13 | H13 | sing | 1.08Å | 1.08Å | |
C14 | H14 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C8 | N | C9 | 126.6° | 120.0° |
N | C8 | O | 122.4° | 119.9° |
N | C8 | C3 | 117.1° | 120.0° |
C8 | N | HN | 116.7° | 120.0° |
N | C9 | C10 | 119.1° | 120.1° |
N | C9 | C14 | 122.3° | 120.0° |
C9 | N | HN | 116.7° | 120.0° |
O | C8 | C3 | 120.5° | 120.0° |
F1 | C1 | C2 | 109.5° | 109.5° |
F1 | C1 | F2 | 110.1° | 109.4° |
F1 | C1 | F3 | 108.3° | 109.4° |
C2 | C1 | F2 | 110.9° | 109.5° |
C2 | C1 | F3 | 109.0° | 109.5° |
C1 | C2 | C3 | 125.1° | 120.1° |
C1 | C2 | C7 | 116.4° | 120.1° |
F2 | C1 | F3 | 108.9° | 109.5° |
C3 | C2 | C7 | 118.4° | 119.8° |
C2 | C3 | C4 | 118.2° | 119.7° |
C2 | C3 | C8 | 125.3° | 120.1° |
C2 | C7 | C6 | 120.5° | 120.1° |
C2 | C7 | H7 | 119.7° | 119.9° |
C4 | C3 | C8 | 116.5° | 120.1° |
C3 | C4 | C5 | 120.5° | 119.8° |
C3 | C4 | H4 | 119.7° | 120.1° |
C4 | C5 | C6 | 121.2° | 120.1° |
C5 | C4 | H4 | 119.8° | 120.1° |
C4 | C5 | H5 | 119.4° | 119.9° |
C5 | C6 | C7 | 121.0° | 120.3° |
C6 | C5 | H5 | 119.4° | 119.9° |
C5 | C6 | H6 | 119.5° | 119.8° |
C7 | C6 | H6 | 119.5° | 119.9° |
C6 | C7 | H7 | 119.7° | 119.9° |
C10 | C9 | C14 | 118.5° | 119.9° |
C9 | C10 | C11 | 121.5° | 119.9° |
C9 | C10 | H10 | 119.2° | 120.0° |
C9 | C14 | C13 | 120.4° | 119.9° |
C9 | C14 | H14 | 119.8° | 120.1° |
C10 | C11 | C12 | 119.6° | 120.1° |
C11 | C10 | H10 | 119.2° | 120.1° |
C10 | C11 | H11 | 120.2° | 119.9° |
C11 | C12 | C13 | 119.5° | 120.1° |
C12 | C11 | H11 | 120.2° | 119.9° |
C11 | C12 | H12 | 120.3° | 119.9° |
C12 | C13 | C14 | 120.5° | 120.1° |
C13 | C12 | H12 | 120.3° | 119.9° |
C12 | C13 | H13 | 119.8° | 120.0° |
C14 | C13 | H13 | 119.7° | 120.0° |
C13 | C14 | H14 | 119.8° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C8 | N | C9 | HN | 180.0° | 179.7° |
N | C8 | O | C3 | 179.7° | 180.0° |
N | C8 | C3 | C2 | 132.9° | 180.0° |
N | C8 | C3 | C4 | 46.7° | 0.0° |
C8 | N | C9 | C10 | 134.7° | 35.1° |
C8 | N | C9 | C14 | 47.0° | 145.2° |
C9 | N | C8 | O | 50.3° | 4.6° |
C9 | N | C8 | C3 | 130.0° | 175.4° |
N | C9 | C10 | C14 | 178.4° | 179.7° |
N | C9 | C10 | C11 | 179.0° | 180.0° |
N | C9 | C14 | C13 | 178.7° | 179.7° |
N | C9 | C10 | H10 | 1.1° | 0.1° |
N | C9 | C14 | H14 | 1.3° | 0.0° |
O | C8 | C3 | C2 | 46.8° | 0.0° |
O | C8 | C3 | C4 | 133.6° | 180.0° |
O | C8 | N | HN | 129.7° | 175.1° |
F1 | C1 | C2 | F2 | 121.7° | 120.0° |
F1 | C1 | C2 | F3 | 118.4° | 120.0° |
F1 | C1 | F2 | F3 | 118.6° | 120.0° |
F1 | C1 | C2 | C3 | 72.8° | 180.0° |
F1 | C1 | C2 | C7 | 107.1° | 0.3° |
C2 | C1 | F2 | F3 | 120.0° | 120.0° |
C1 | C2 | C3 | C7 | 179.9° | 179.8° |
C1 | C2 | C3 | C4 | 179.8° | 180.0° |
C1 | C2 | C3 | C8 | 0.2° | 0.0° |
C1 | C2 | C7 | C6 | 180.0° | 179.8° |
C1 | C2 | C7 | H7 | 0.0° | 0.0° |
F2 | C1 | C2 | C3 | 48.9° | 60.0° |
F2 | C1 | C2 | C7 | 131.1° | 120.2° |
F3 | C1 | C2 | C3 | 168.8° | 60.1° |
F3 | C1 | C2 | C7 | 11.2° | 119.7° |
C2 | C3 | C4 | C8 | 179.6° | 180.0° |
C2 | C3 | C4 | C5 | 0.2° | 0.0° |
C3 | C2 | C7 | C6 | 0.1° | 0.5° |
C2 | C3 | C4 | H4 | 179.8° | 180.0° |
C3 | C2 | C7 | H7 | 180.0° | 179.8° |
C7 | C2 | C3 | C4 | 0.1° | 0.2° |
C7 | C2 | C3 | C8 | 179.7° | 179.8° |
C2 | C7 | C6 | C5 | 0.2° | 0.5° |
C2 | C7 | C6 | H7 | 180.0° | 179.7° |
C2 | C7 | C6 | H6 | 179.8° | 179.8° |
C3 | C4 | C5 | H4 | 180.0° | 180.0° |
C3 | C4 | C5 | C6 | 0.0° | 0.0° |
C3 | C4 | C5 | H5 | 180.0° | 180.0° |
C8 | C3 | C4 | C5 | 179.8° | 180.0° |
C3 | C8 | N | HN | 50.1° | 4.9° |
C8 | C3 | C4 | H4 | 0.2° | 0.0° |
C4 | C5 | C6 | H5 | 180.0° | 179.9° |
C4 | C5 | C6 | C7 | 0.2° | 0.3° |
C4 | C5 | C6 | H6 | 179.9° | 180.0° |
C5 | C6 | C7 | H6 | 180.0° | 179.7° |
C6 | C5 | C4 | H4 | 180.0° | 180.0° |
C5 | C6 | C7 | H7 | 179.8° | 179.7° |
C7 | C6 | C5 | H5 | 179.8° | 179.8° |
C9 | C10 | C11 | H10 | 180.0° | 179.9° |
C9 | C10 | C11 | C12 | 0.5° | 0.1° |
C10 | C9 | C14 | C13 | 0.4° | 0.5° |
C10 | C9 | N | HN | 45.3° | 144.6° |
C9 | C10 | C11 | H11 | 179.5° | 180.0° |
C10 | C9 | C14 | H14 | 179.6° | 179.7° |
C14 | C9 | C10 | C11 | 0.6° | 0.3° |
C9 | C14 | C13 | C12 | 0.1° | 0.5° |
C9 | C14 | C13 | H14 | 180.0° | 179.8° |
C14 | C9 | N | HN | 133.0° | 35.1° |
C14 | C9 | C10 | H10 | 179.4° | 179.8° |
C9 | C14 | C13 | H13 | 179.9° | 179.7° |
C10 | C11 | C12 | H11 | 180.0° | 180.0° |
C10 | C11 | C12 | C13 | 0.2° | 0.1° |
C10 | C11 | C12 | H12 | 179.8° | 180.0° |
C11 | C12 | C13 | H12 | 180.0° | 179.9° |
C11 | C12 | C13 | C14 | 0.0° | 0.3° |
C12 | C11 | C10 | H10 | 179.5° | 180.0° |
C11 | C12 | C13 | H13 | 180.0° | 179.9° |
C12 | C13 | C14 | H13 | 180.0° | 179.8° |
C13 | C12 | C11 | H11 | 179.8° | 180.0° |
C12 | C13 | C14 | H14 | 179.9° | 179.7° |
C14 | C13 | C12 | H12 | 180.0° | 179.7° |
H4 | C4 | C5 | H5 | 0.0° | 0.0° |
H5 | C5 | C6 | H6 | 0.2° | 0.1° |
H6 | C6 | C7 | H7 | 0.2° | 0.0° |
H10 | C10 | C11 | H11 | 0.5° | 0.1° |
H11 | C11 | C12 | H12 | 0.2° | 0.0° |
H12 | C12 | C13 | H13 | 0.0° | 0.0° |
H13 | C13 | C14 | H14 | 0.1° | 0.1° |