FTN
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 | |
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 | |
O1 | C8 | doub | 1.22Å | 1.22Å | |
C2 | C3 | doub | 1.40Å | 1.50Å | Aromatic |
C2 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
O2 | C11 | sing | 1.36Å | 1.38Å | |
O2 | C15 | sing | 1.43Å | 1.43Å | |
C3 | C4 | sing | 1.40Å | 1.40Å | 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 | 1.40Å | Aromatic |
C10 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
C11 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
C15 | C16 | sing | 1.53Å | 1.52Å | |
C15 | C17 | sing | 1.53Å | 1.52Å | |
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 | |
C12 | H12 | sing | 1.08Å | 1.08Å | |
C13 | H13 | sing | 1.08Å | 1.08Å | |
C14 | H14 | sing | 1.08Å | 1.08Å | |
C15 | H15 | sing | 1.09Å | 1.10Å | |
C16 | H16 | sing | 1.09Å | 1.10Å | |
C16 | H16A | sing | 1.09Å | 1.10Å | |
C16 | H16B | sing | 1.09Å | 1.10Å | |
C17 | H17 | sing | 1.09Å | 1.10Å | |
C17 | H17A | sing | 1.09Å | 1.10Å | |
C17 | H17B | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C8 | N | C9 | 125.3° | 120.0° |
N | C8 | O1 | 122.7° | 120.0° |
N | C8 | C3 | 117.4° | 120.0° |
C8 | N | HN | 117.4° | 120.0° |
N | C9 | C10 | 118.6° | 120.0° |
N | C9 | C14 | 121.9° | 120.0° |
C9 | N | HN | 117.4° | 120.0° |
F1 | C1 | C2 | 109.9° | 109.4° |
F1 | C1 | F2 | 109.4° | 109.4° |
F1 | C1 | F3 | 108.9° | 109.5° |
C2 | C1 | F2 | 109.2° | 109.5° |
C2 | C1 | F3 | 110.5° | 109.5° |
C1 | C2 | C3 | 122.5° | 120.0° |
C1 | C2 | C7 | 119.0° | 120.1° |
F2 | C1 | F3 | 108.9° | 109.5° |
O1 | C8 | C3 | 119.9° | 120.0° |
C3 | C2 | C7 | 118.4° | 119.8° |
C2 | C3 | C4 | 118.3° | 119.7° |
C2 | C3 | C8 | 123.4° | 120.2° |
C2 | C7 | C6 | 120.8° | 120.2° |
C2 | C7 | H7 | 119.6° | 119.9° |
C11 | O2 | C15 | 123.7° | 117.0° |
O2 | C11 | C10 | 118.9° | 120.0° |
O2 | C11 | C12 | 121.6° | 120.1° |
O2 | C15 | C16 | 109.2° | 109.5° |
O2 | C15 | C17 | 111.4° | 109.5° |
O2 | C15 | H15 | 108.6° | 109.4° |
C4 | C3 | C8 | 118.3° | 120.1° |
C3 | C4 | C5 | 120.7° | 119.9° |
C3 | C4 | H4 | 119.7° | 120.1° |
C4 | C5 | C6 | 121.0° | 120.1° |
C5 | C4 | H4 | 119.6° | 120.0° |
C4 | C5 | H5 | 119.5° | 119.9° |
C5 | C6 | C7 | 120.8° | 120.3° |
C6 | C5 | H5 | 119.5° | 120.0° |
C5 | C6 | H6 | 119.6° | 119.8° |
C7 | C6 | H6 | 119.6° | 119.9° |
C6 | C7 | H7 | 119.6° | 119.9° |
C10 | C9 | C14 | 119.5° | 119.9° |
C9 | C10 | C11 | 120.6° | 119.9° |
C9 | C10 | H10 | 119.7° | 120.1° |
C9 | C14 | C13 | 120.3° | 120.0° |
C9 | C14 | H14 | 119.8° | 120.0° |
C10 | C11 | C12 | 119.5° | 120.0° |
C11 | C10 | H10 | 119.7° | 120.0° |
C11 | C12 | C13 | 120.2° | 120.1° |
C11 | C12 | H12 | 119.9° | 120.0° |
C12 | C13 | C14 | 119.9° | 120.1° |
C13 | C12 | H12 | 119.9° | 119.9° |
C12 | C13 | H13 | 120.0° | 120.0° |
C14 | C13 | H13 | 120.0° | 119.9° |
C13 | C14 | H14 | 119.9° | 120.0° |
C16 | C15 | C17 | 110.2° | 109.5° |
C16 | C15 | H15 | 109.9° | 109.5° |
C15 | C16 | H16 | 109.5° | 109.4° |
C15 | C16 | H16A | 109.4° | 109.5° |
C15 | C16 | H16B | 109.5° | 109.4° |
C17 | C15 | H15 | 107.6° | 109.5° |
C15 | C17 | H17 | 109.5° | 109.5° |
C15 | C17 | H17A | 109.5° | 109.4° |
C15 | C17 | H17B | 109.5° | 109.4° |
H16 | C16 | H16A | 109.5° | 109.5° |
H16 | C16 | H16B | 109.5° | 109.4° |
H16A | C16 | H16B | 109.5° | 109.5° |
H17 | C17 | H17A | 109.5° | 109.4° |
H17 | C17 | H17B | 109.4° | 109.5° |
H17A | C17 | H17B | 109.5° | 109.6° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C8 | N | C9 | HN | 180.0° | 179.8° |
N | C8 | O1 | C3 | 179.9° | 180.0° |
N | C8 | C3 | C2 | 149.5° | 180.0° |
N | C8 | C3 | C4 | 30.2° | 0.1° |
C8 | N | C9 | C10 | 139.7° | 35.3° |
C8 | N | C9 | C14 | 41.3° | 145.0° |
C9 | N | C8 | O1 | 9.4° | 4.3° |
C9 | N | C8 | C3 | 170.4° | 175.8° |
N | C9 | C10 | C14 | 179.0° | 179.7° |
N | C9 | C10 | C11 | 179.5° | 180.0° |
N | C9 | C14 | C13 | 179.7° | 179.8° |
N | C9 | C10 | H10 | 0.5° | 0.1° |
N | C9 | C14 | H14 | 0.3° | 0.0° |
F1 | C1 | C2 | F2 | 120.0° | 119.9° |
F1 | C1 | C2 | F3 | 120.2° | 120.0° |
F1 | C1 | F2 | F3 | 118.8° | 120.0° |
F1 | C1 | C2 | C3 | 54.2° | 180.0° |
F1 | C1 | C2 | C7 | 126.1° | 0.3° |
C2 | C1 | F2 | F3 | 120.8° | 120.1° |
C1 | C2 | C3 | C7 | 179.7° | 179.7° |
C1 | C2 | C3 | C4 | 180.0° | 180.0° |
C1 | C2 | C3 | C8 | 0.4° | 0.0° |
C1 | C2 | C7 | C6 | 180.0° | 179.7° |
C1 | C2 | C7 | H7 | 0.0° | 0.1° |
F2 | C1 | C2 | C3 | 65.9° | 60.0° |
F2 | C1 | C2 | C7 | 113.9° | 120.3° |
F3 | C1 | C2 | C3 | 174.4° | 60.0° |
F3 | C1 | C2 | C7 | 5.9° | 119.7° |
O1 | C8 | C3 | C2 | 30.7° | 0.0° |
O1 | C8 | C3 | C4 | 149.7° | 180.0° |
O1 | C8 | N | HN | 170.6° | 175.5° |
C2 | C3 | C4 | C8 | 179.7° | 180.0° |
C2 | C3 | C4 | C5 | 0.1° | 0.0° |
C3 | C2 | C7 | C6 | 0.3° | 0.6° |
C2 | C3 | C4 | H4 | 179.9° | 180.0° |
C3 | C2 | C7 | H7 | 179.8° | 179.8° |
C7 | C2 | C3 | C4 | 0.3° | 0.3° |
C7 | C2 | C3 | C8 | 179.9° | 179.7° |
C2 | C7 | C6 | C5 | 0.1° | 0.6° |
C2 | C7 | C6 | H7 | 180.0° | 179.6° |
C2 | C7 | C6 | H6 | 179.9° | 179.7° |
O2 | C11 | C10 | C9 | 179.6° | 180.0° |
O2 | C11 | C10 | C12 | 179.5° | 180.0° |
O2 | C11 | C12 | C13 | 179.9° | 180.0° |
C11 | O2 | C15 | C16 | 167.9° | 84.0° |
C11 | O2 | C15 | C17 | 70.2° | 156.0° |
O2 | C11 | C10 | H10 | 0.4° | 0.0° |
O2 | C11 | C12 | H12 | 0.1° | 0.0° |
C11 | O2 | C15 | H15 | 48.1° | 36.0° |
C15 | O2 | C11 | C10 | 137.7° | 175.6° |
C15 | O2 | C11 | C12 | 42.8° | 4.4° |
O2 | C15 | C16 | C17 | 122.6° | 120.0° |
O2 | C15 | C16 | H15 | 119.0° | 119.9° |
O2 | C15 | C17 | H15 | 119.0° | 119.9° |
O2 | C15 | C16 | H16 | 180.0° | 179.9° |
O2 | C15 | C16 | H16A | 60.0° | 60.0° |
O2 | C15 | C16 | H16B | 60.0° | 60.1° |
O2 | C15 | C17 | H17 | 180.0° | 60.0° |
O2 | C15 | C17 | H17A | 60.0° | 179.9° |
O2 | C15 | C17 | H17B | 60.0° | 60.0° |
C3 | C4 | C5 | H4 | 180.0° | 179.9° |
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 | 9.5° | 4.5° |
C8 | C3 | C4 | H4 | 0.2° | 0.1° |
C4 | C5 | C6 | H5 | 180.0° | 179.9° |
C4 | C5 | C6 | C7 | 0.1° | 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 | 179.9° | 179.8° |
C7 | C6 | C5 | H5 | 179.9° | 179.7° |
C9 | C10 | C11 | H10 | 180.0° | 180.0° |
C9 | C10 | C11 | C12 | 0.0° | 0.0° |
C10 | C9 | C14 | C13 | 0.7° | 0.5° |
C10 | C9 | N | HN | 40.4° | 144.5° |
C10 | C9 | C14 | H14 | 179.3° | 179.7° |
C14 | C9 | C10 | C11 | 0.5° | 0.2° |
C9 | C14 | C13 | C12 | 0.4° | 0.5° |
C9 | C14 | C13 | H14 | 180.0° | 179.8° |
C14 | C9 | N | HN | 138.7° | 35.2° |
C14 | C9 | C10 | H10 | 179.5° | 179.8° |
C9 | C14 | C13 | H13 | 179.6° | 179.7° |
C10 | C11 | C12 | C13 | 0.4° | 0.0° |
C10 | C11 | C12 | H12 | 179.6° | 180.0° |
C11 | C12 | C13 | H12 | 180.0° | 180.0° |
C11 | C12 | C13 | C14 | 0.1° | 0.2° |
C12 | C11 | C10 | H10 | 179.9° | 180.0° |
C11 | C12 | C13 | H13 | 179.9° | 180.0° |
C12 | C13 | C14 | H13 | 180.0° | 179.8° |
C12 | C13 | C14 | H14 | 179.6° | 179.7° |
C14 | C13 | C12 | H12 | 179.8° | 179.8° |
C16 | C15 | C17 | H15 | 119.8° | 120.1° |
C15 | C16 | H16 | H16A | 120.0° | 120.1° |
C15 | C16 | H16 | H16B | 120.0° | 119.9° |
C15 | C16 | H16A | H16B | 120.0° | 120.0° |
C16 | C15 | C17 | H17 | 58.7° | 180.0° |
C16 | C15 | C17 | H17A | 61.3° | 60.1° |
C16 | C15 | C17 | H17B | 178.7° | 60.0° |
C17 | C15 | C16 | H16 | 57.4° | 59.9° |
C17 | C15 | C16 | H16A | 177.4° | 180.0° |
C17 | C15 | C16 | H16B | 62.6° | 59.9° |
C15 | C17 | H17 | H17A | 120.0° | 119.9° |
C15 | C17 | H17 | H17B | 120.0° | 120.0° |
C15 | C17 | H17A | H17B | 120.0° | 120.0° |
H4 | C4 | C5 | H5 | 0.0° | 0.1° |
H5 | C5 | C6 | H6 | 0.1° | 0.1° |
H6 | C6 | C7 | H7 | 0.1° | 0.1° |
H12 | C12 | C13 | H13 | 0.1° | 0.0° |
H13 | C13 | C14 | H14 | 0.4° | 0.1° |
H15 | C15 | C16 | H16 | 61.0° | 60.1° |
H15 | C15 | C16 | H16A | 59.0° | 60.0° |
H15 | C15 | C16 | H16B | 179.0° | 180.0° |
H15 | C15 | C17 | H17 | 61.0° | 60.0° |
H15 | C15 | C17 | H17A | 179.0° | 60.0° |
H15 | C15 | C17 | H17B | 58.9° | 179.9° |
H16 | C16 | H16A | H16B | 120.0° | 120.0° |
H17 | C17 | H17A | H17B | 119.9° | 120.0° |