SS1
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O1 | C1 | sing | 1.43Å | 1.47Å | |
O1 | HO1 | sing | 0.97Å | 0.95Å | |
C1 | C2 | sing | 1.51Å | 1.54Å | |
C1 | C8 | sing | 1.53Å | 1.55Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
C2 | C7 | sing | 1.38Å | 1.46Å | Aromatic |
C3 | C4 | sing | 1.38Å | 1.41Å | Aromatic |
C3 | H3 | sing | 1.08Å | 1.08Å | |
C4 | C5 | doub | 1.38Å | 1.43Å | Aromatic |
C4 | H4 | sing | 1.08Å | 1.08Å | |
C5 | C6 | sing | 1.38Å | 1.42Å | Aromatic |
C5 | H5 | sing | 1.08Å | 1.08Å | |
C6 | C7 | doub | 1.38Å | 1.41Å | Aromatic |
C6 | H6 | sing | 1.08Å | 1.08Å | |
C7 | H7 | sing | 1.08Å | 1.08Å | |
C8 | H81 | sing | 1.09Å | 1.10Å | |
C8 | H82 | sing | 1.09Å | 1.10Å | |
C8 | H83 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C1 | O1 | HO1 | 109.5° | 114.0° |
O1 | C1 | C2 | 107.1° | 109.5° |
O1 | C1 | C8 | 106.3° | 109.5° |
O1 | C1 | H1 | 115.1° | 109.4° |
C2 | C1 | C8 | 115.0° | 109.5° |
C2 | C1 | H1 | 106.4° | 109.5° |
C1 | C2 | C3 | 122.2° | 120.0° |
C1 | C2 | C7 | 119.3° | 120.1° |
C8 | C1 | H1 | 107.2° | 109.5° |
C1 | C8 | H81 | 109.5° | 109.5° |
C1 | C8 | H82 | 109.5° | 109.5° |
C1 | C8 | H83 | 109.5° | 109.4° |
C3 | C2 | C7 | 118.5° | 120.0° |
C2 | C3 | C4 | 122.1° | 120.0° |
C2 | C3 | H3 | 119.0° | 120.0° |
C2 | C7 | C6 | 119.8° | 120.0° |
C2 | C7 | H7 | 120.1° | 119.9° |
C4 | C3 | H3 | 118.9° | 120.0° |
C3 | C4 | C5 | 119.3° | 120.0° |
C3 | C4 | H4 | 120.3° | 120.0° |
C5 | C4 | H4 | 120.3° | 120.0° |
C4 | C5 | C6 | 119.6° | 120.0° |
C4 | C5 | H5 | 120.2° | 120.0° |
C6 | C5 | H5 | 120.2° | 120.0° |
C5 | C6 | C7 | 120.6° | 120.1° |
C5 | C6 | H6 | 119.7° | 120.0° |
C7 | C6 | H6 | 119.7° | 120.0° |
C6 | C7 | H7 | 120.1° | 120.1° |
H81 | C8 | H82 | 109.5° | 109.5° |
H81 | C8 | H83 | 109.4° | 109.5° |
H82 | C8 | H83 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O1 | C1 | C2 | C8 | 117.9° | 120.0° |
O1 | C1 | C2 | H1 | 123.6° | 120.0° |
O1 | C1 | C8 | H1 | 123.6° | 120.0° |
O1 | C1 | C2 | C3 | 138.5° | 145.0° |
O1 | C1 | C2 | C7 | 39.9° | 35.2° |
O1 | C1 | C8 | H81 | 30.9° | 60.0° |
O1 | C1 | C8 | H82 | 89.1° | 180.0° |
O1 | C1 | C8 | H83 | 150.9° | 60.0° |
HO1 | O1 | C1 | C2 | 166.5° | 59.9° |
HO1 | O1 | C1 | C8 | 70.1° | 60.0° |
HO1 | O1 | C1 | H1 | 48.4° | 180.0° |
C2 | C1 | C8 | H1 | 118.1° | 120.1° |
C1 | C2 | C3 | C7 | 178.5° | 179.8° |
C1 | C2 | C3 | C4 | 178.8° | 180.0° |
C1 | C2 | C3 | H3 | 1.2° | 0.1° |
C1 | C2 | C7 | C6 | 178.9° | 179.8° |
C1 | C2 | C7 | H7 | 1.1° | 0.0° |
C2 | C1 | C8 | H81 | 149.3° | 59.9° |
C2 | C1 | C8 | H82 | 29.3° | 60.0° |
C2 | C1 | C8 | H83 | 90.7° | 179.9° |
C8 | C1 | C2 | C3 | 20.6° | 95.0° |
C8 | C1 | C2 | C7 | 157.9° | 84.7° |
C1 | C8 | H81 | H82 | 120.0° | 120.0° |
C1 | C8 | H81 | H83 | 120.0° | 120.0° |
C1 | C8 | H82 | H83 | 120.0° | 120.0° |
H1 | C1 | C2 | C3 | 97.9° | 25.0° |
H1 | C1 | C2 | C7 | 83.6° | 155.2° |
H1 | C1 | C8 | H81 | 92.6° | 180.0° |
H1 | C1 | C8 | H82 | 147.3° | 60.0° |
H1 | C1 | C8 | H83 | 27.3° | 60.0° |
C2 | C3 | C4 | H3 | 180.0° | 179.9° |
C2 | C3 | C4 | C5 | 0.4° | 0.1° |
C2 | C3 | C4 | H4 | 179.7° | 179.9° |
C3 | C2 | C7 | C6 | 0.4° | 0.4° |
C3 | C2 | C7 | H7 | 179.6° | 179.8° |
C7 | C2 | C3 | C4 | 0.3° | 0.2° |
C7 | C2 | C3 | H3 | 179.7° | 179.7° |
C2 | C7 | C6 | C5 | 0.2° | 0.4° |
C2 | C7 | C6 | H7 | 180.0° | 179.8° |
C2 | C7 | C6 | H6 | 179.9° | 179.8° |
C3 | C4 | C5 | H4 | 180.0° | 179.9° |
C3 | C4 | C5 | C6 | 0.9° | 0.1° |
C3 | C4 | C5 | H5 | 179.1° | 179.9° |
H3 | C3 | C4 | C5 | 179.7° | 180.0° |
H3 | C3 | C4 | H4 | 0.3° | 0.1° |
C4 | C5 | C6 | H5 | 180.0° | 180.0° |
C4 | C5 | C6 | C7 | 0.8° | 0.2° |
C4 | C5 | C6 | H6 | 179.2° | 180.0° |
H4 | C4 | C5 | C6 | 179.1° | 180.0° |
H4 | C4 | C5 | H5 | 0.9° | 0.0° |
C5 | C6 | C7 | H6 | 180.0° | 179.8° |
C5 | C6 | C7 | H7 | 179.9° | 179.8° |
H5 | C5 | C6 | C7 | 179.2° | 179.8° |
H5 | C5 | C6 | H6 | 0.8° | 0.0° |
H6 | C6 | C7 | H7 | 0.1° | 0.0° |
H81 | C8 | H82 | H83 | 120.0° | 120.0° |