6TZ
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
C1 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
C2 | C3 | sing | 1.39Å | 1.38Å | Aromatic |
C3 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
C3 | C8 | sing | 1.48Å | 1.44Å | |
C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
C5 | C6 | doub | 1.39Å | 1.38Å | Aromatic |
C5 | F7 | sing | 1.35Å | 1.34Å | |
C8 | C9 | sing | 1.41Å | 1.36Å | Aromatic |
C8 | N12 | doub | 1.32Å | 1.36Å | Aromatic |
C9 | C10 | doub | 1.35Å | 1.42Å | Aromatic |
C10 | N11 | sing | 1.35Å | 1.33Å | Aromatic |
N11 | N12 | sing | 1.40Å | 1.34Å | Aromatic |
C1 | H1 | sing | 1.08Å | 1.08Å | |
C2 | H2 | sing | 1.08Å | 1.08Å | |
C4 | H4 | sing | 1.08Å | 1.08Å | |
C6 | H6 | sing | 1.08Å | 1.08Å | |
C9 | H9 | sing | 1.08Å | 1.08Å | |
C10 | H10 | sing | 1.08Å | 1.08Å | |
N11 | HN11 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | C6 | 120.3° | 120.1° |
C1 | C2 | C3 | 119.9° | 120.0° |
C2 | C1 | H1 | 119.8° | 120.0° |
C1 | C2 | H2 | 120.0° | 120.0° |
C1 | C6 | C5 | 119.4° | 120.2° |
C6 | C1 | H1 | 119.9° | 119.9° |
C1 | C6 | H6 | 120.3° | 119.9° |
C2 | C3 | C4 | 120.2° | 119.8° |
C2 | C3 | C8 | 119.3° | 120.1° |
C3 | C2 | H2 | 120.0° | 120.0° |
C4 | C3 | C8 | 120.5° | 120.1° |
C3 | C4 | C5 | 119.2° | 119.8° |
C3 | C4 | H4 | 120.4° | 120.1° |
C3 | C8 | C9 | 131.8° | 126.0° |
C3 | C8 | N12 | 124.2° | 126.1° |
C4 | C5 | C6 | 120.9° | 120.1° |
C4 | C5 | F7 | 120.3° | 120.0° |
C5 | C4 | H4 | 120.4° | 120.1° |
C6 | C5 | F7 | 118.8° | 120.0° |
C5 | C6 | H6 | 120.3° | 119.9° |
C9 | C8 | N12 | 104.1° | 107.9° |
C8 | C9 | C10 | 104.5° | 107.9° |
C8 | C9 | H9 | 127.7° | 126.0° |
C8 | N12 | N11 | 116.7° | 108.1° |
C9 | C10 | N11 | 113.7° | 108.0° |
C10 | C9 | H9 | 127.8° | 126.1° |
C9 | C10 | H10 | 123.2° | 126.1° |
C10 | N11 | N12 | 100.9° | 108.1° |
N11 | C10 | H10 | 123.1° | 126.0° |
C10 | N11 | HN11 | 129.6° | 126.0° |
N12 | N11 | HN11 | 129.5° | 125.9° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | C6 | H1 | 180.0° | 179.8° |
C1 | C2 | C3 | H2 | 180.0° | 180.0° |
C1 | C2 | C3 | C4 | 0.5° | 0.0° |
C1 | C2 | C3 | C8 | 179.3° | 180.0° |
C2 | C1 | C6 | C5 | 0.1° | 0.0° |
C2 | C1 | C6 | H6 | 179.9° | 180.0° |
C6 | C1 | C2 | C3 | 0.2° | 0.0° |
C1 | C6 | C5 | C4 | 0.2° | 0.0° |
C1 | C6 | C5 | H6 | 180.0° | 180.0° |
C1 | C6 | C5 | F7 | 179.7° | 180.0° |
C6 | C1 | C2 | H2 | 179.8° | 180.0° |
C2 | C3 | C4 | C8 | 178.8° | 180.0° |
C2 | C3 | C4 | C5 | 0.6° | 0.0° |
C2 | C3 | C8 | C9 | 165.6° | 180.0° |
C2 | C3 | C8 | N12 | 13.3° | 0.3° |
C3 | C2 | C1 | H1 | 179.8° | 179.8° |
C2 | C3 | C4 | H4 | 179.3° | 180.0° |
C3 | C4 | C5 | H4 | 180.0° | 180.0° |
C3 | C4 | C5 | C6 | 0.5° | 0.0° |
C3 | C4 | C5 | F7 | 180.0° | 180.0° |
C4 | C3 | C8 | C9 | 13.3° | 0.0° |
C4 | C3 | C8 | N12 | 167.8° | 179.7° |
C4 | C3 | C2 | H2 | 179.5° | 180.0° |
C8 | C3 | C4 | C5 | 179.5° | 180.0° |
C3 | C8 | C9 | N12 | 179.1° | 179.8° |
C3 | C8 | C9 | C10 | 179.2° | 180.0° |
C3 | C8 | N12 | N11 | 179.1° | 179.9° |
C8 | C3 | C2 | H2 | 0.7° | 0.0° |
C8 | C3 | C4 | H4 | 0.5° | 0.0° |
C3 | C8 | C9 | H9 | 0.8° | 0.0° |
C4 | C5 | C6 | F7 | 179.5° | 180.0° |
C4 | C5 | C6 | H6 | 179.8° | 180.0° |
C5 | C6 | C1 | H1 | 179.9° | 179.8° |
C6 | C5 | C4 | H4 | 179.5° | 180.0° |
F7 | C5 | C4 | H4 | 0.0° | 0.0° |
F7 | C5 | C6 | H6 | 0.3° | 0.0° |
C8 | C9 | C10 | H9 | 180.0° | 180.0° |
C8 | C9 | C10 | N11 | 0.4° | 0.0° |
C9 | C8 | N12 | N11 | 0.0° | 0.4° |
C8 | C9 | C10 | H10 | 179.7° | 180.0° |
N12 | C8 | C9 | C10 | 0.2° | 0.2° |
C8 | N12 | N11 | C10 | 0.3° | 0.4° |
N12 | C8 | C9 | H9 | 179.8° | 179.8° |
C8 | N12 | N11 | HN11 | 179.7° | 179.9° |
C9 | C10 | N11 | H10 | 180.0° | 180.0° |
C9 | C10 | N11 | N12 | 0.4° | 0.2° |
C9 | C10 | N11 | HN11 | 179.6° | 180.0° |
C10 | N11 | N12 | HN11 | 180.0° | 179.8° |
N11 | C10 | C9 | H9 | 179.6° | 180.0° |
N12 | N11 | C10 | H10 | 179.7° | 179.8° |
H1 | C1 | C2 | H2 | 0.2° | 0.2° |
H1 | C1 | C6 | H6 | 0.1° | 0.2° |
H9 | C9 | C10 | H10 | 0.3° | 0.0° |
H10 | C10 | N11 | HN11 | 0.3° | 0.0° |