8NE
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
F11 | C10 | sing | 1.40Å | 1.33Å | |
F12 | C10 | sing | 1.40Å | 1.32Å | |
C10 | C3 | sing | 1.51Å | 1.49Å | |
C10 | F13 | sing | 1.40Å | 1.34Å | |
C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
C2 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
C1 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
C6 | C7 | sing | 1.48Å | 1.47Å | |
C7 | N8 | doub | 1.33Å | 1.31Å | |
C7 | N9 | sing | 1.33Å | 1.31Å | |
C1 | H1 | sing | 1.08Å | 1.08Å | |
C2 | H2 | sing | 1.08Å | 1.08Å | |
C4 | H4 | sing | 1.08Å | 1.08Å | |
C5 | H5 | sing | 1.08Å | 1.08Å | |
N8 | HN8 | sing | 0.97Å | 1.00Å | |
N9 | HN9 | sing | 0.97Å | 1.00Å | |
N9 | HN9A | sing | 0.97Å | 1.00Å | |
N8 | H3 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
F11 | C10 | F12 | 106.1° | 109.5° |
F11 | C10 | C3 | 112.7° | 109.4° |
F11 | C10 | F13 | 106.8° | 109.5° |
F12 | C10 | C3 | 112.2° | 109.4° |
F12 | C10 | F13 | 106.1° | 109.5° |
C3 | C10 | F13 | 112.3° | 109.5° |
C10 | C3 | C4 | 120.8° | 119.9° |
C10 | C3 | C2 | 120.4° | 119.9° |
C4 | C3 | C2 | 118.5° | 120.3° |
C3 | C4 | C5 | 120.8° | 120.1° |
C3 | C4 | H4 | 119.6° | 119.9° |
C3 | C2 | C1 | 120.8° | 120.1° |
C3 | C2 | H2 | 119.6° | 119.9° |
C4 | C5 | C6 | 120.5° | 119.8° |
C5 | C4 | H4 | 119.6° | 119.9° |
C4 | C5 | H5 | 119.7° | 120.1° |
C2 | C1 | C6 | 120.6° | 119.8° |
C2 | C1 | H1 | 119.7° | 120.0° |
C1 | C2 | H2 | 119.6° | 119.9° |
C5 | C6 | C1 | 118.6° | 119.8° |
C5 | C6 | C7 | 120.6° | 120.1° |
C6 | C5 | H5 | 119.8° | 120.1° |
C1 | C6 | C7 | 120.4° | 120.1° |
C6 | C1 | H1 | 119.7° | 120.1° |
C6 | C7 | N8 | 120.3° | 120.0° |
C6 | C7 | N9 | 119.7° | 120.0° |
N8 | C7 | N9 | 120.0° | 120.0° |
C7 | N8 | HN8 | 120.0° | 119.9° |
C7 | N8 | H3 | 120.0° | 120.1° |
C7 | N9 | HN9 | 120.0° | 120.0° |
C7 | N9 | HN9A | 120.0° | 120.0° |
HN8 | N8 | H3 | 120.0° | 120.0° |
HN9 | N9 | HN9A | 120.1° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
F11 | C10 | F12 | C3 | 123.6° | 119.9° |
F11 | C10 | F12 | F13 | 113.4° | 120.1° |
F11 | C10 | C3 | F13 | 120.8° | 120.0° |
F11 | C10 | C3 | C4 | 38.6° | 150.0° |
F11 | C10 | C3 | C2 | 146.9° | 30.0° |
F12 | C10 | C3 | F13 | 119.5° | 120.0° |
F12 | C10 | C3 | C4 | 158.3° | 30.0° |
F12 | C10 | C3 | C2 | 27.1° | 150.0° |
C10 | C3 | C4 | C2 | 174.6° | 179.9° |
C10 | C3 | C4 | C5 | 171.9° | 179.9° |
C10 | C3 | C2 | C1 | 171.7° | 180.0° |
C10 | C3 | C2 | H2 | 8.3° | 0.0° |
C10 | C3 | C4 | H4 | 8.1° | 0.0° |
F13 | C10 | C3 | C4 | 82.2° | 90.0° |
F13 | C10 | C3 | C2 | 92.3° | 90.0° |
C3 | C4 | C5 | H4 | 180.0° | 179.9° |
C4 | C3 | C2 | C1 | 2.9° | 0.0° |
C3 | C4 | C5 | C6 | 0.4° | 0.0° |
C4 | C3 | C2 | H2 | 177.1° | 180.0° |
C3 | C4 | C5 | H5 | 179.6° | 180.0° |
C2 | C3 | C4 | C5 | 2.7° | 0.0° |
C3 | C2 | C1 | H2 | 180.0° | 180.0° |
C3 | C2 | C1 | C6 | 0.1° | 0.0° |
C3 | C2 | C1 | H1 | 179.9° | 179.7° |
C2 | C3 | C4 | H4 | 177.3° | 179.9° |
C4 | C5 | C6 | H5 | 180.0° | 180.0° |
C4 | C5 | C6 | C1 | 3.3° | 0.0° |
C4 | C5 | C6 | C7 | 169.5° | 179.7° |
C2 | C1 | C6 | C5 | 3.1° | 0.0° |
C2 | C1 | C6 | H1 | 180.0° | 179.8° |
C2 | C1 | C6 | C7 | 169.7° | 179.7° |
C5 | C6 | C1 | C7 | 172.8° | 179.7° |
C5 | C6 | C7 | N8 | 4.0° | 30.3° |
C5 | C6 | C7 | N9 | 173.5° | 149.7° |
C5 | C6 | C1 | H1 | 177.0° | 179.7° |
C6 | C5 | C4 | H4 | 179.6° | 179.9° |
C1 | C6 | C7 | N8 | 176.7° | 150.0° |
C1 | C6 | C7 | N9 | 0.9° | 30.0° |
C6 | C1 | C2 | H2 | 180.0° | 180.0° |
C1 | C6 | C5 | H5 | 176.7° | 180.0° |
C6 | C7 | N8 | N9 | 177.6° | 180.0° |
C7 | C6 | C1 | H1 | 10.3° | 0.0° |
C7 | C6 | C5 | H5 | 10.5° | 0.2° |
C6 | C7 | N8 | HN8 | 177.6° | 0.0° |
C6 | C7 | N9 | HN9 | 177.6° | 0.0° |
C6 | C7 | N9 | HN9A | 2.4° | 180.0° |
C6 | C7 | N8 | H3 | 2.4° | 180.0° |
C7 | N8 | HN8 | H3 | 180.0° | 179.9° |
N8 | C7 | N9 | HN9 | 0.0° | 180.0° |
N8 | C7 | N9 | HN9A | 180.0° | 0.0° |
N9 | C7 | N8 | HN8 | 0.0° | 180.0° |
C7 | N9 | HN9 | HN9A | 180.0° | 180.0° |
N9 | C7 | N8 | H3 | 180.0° | 0.0° |
H1 | C1 | C2 | H2 | 0.1° | 0.3° |
H4 | C4 | C5 | H5 | 0.4° | 0.1° |