Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
C1 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
C1 | C7 | sing | 1.51Å | 1.54Å | |
C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
C2 | H2 | sing | 1.08Å | 1.10Å | |
C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
C3 | H3 | sing | 1.08Å | 1.10Å | |
C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
C4 | H4 | sing | 1.08Å | 1.10Å | |
C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
C5 | H5 | sing | 1.08Å | 1.10Å | |
C6 | H6 | sing | 1.08Å | 1.10Å | |
C7 | O8 | sing | 1.43Å | 1.45Å | |
C7 | C9 | sing | 1.53Å | 1.54Å | |
C7 | C10 | sing | 1.51Å | 1.54Å | |
O8 | HO8 | sing | 0.97Å | 0.95Å | |
C9 | H91 | sing | 1.09Å | 1.12Å | |
C9 | H92 | sing | 1.09Å | 1.12Å | |
C9 | H93 | sing | 1.09Å | 1.11Å | |
C10 | O1 | doub | 1.21Å | 1.20Å | |
C10 | O2 | sing | 1.34Å | 1.20Å | |
O2 | HO2 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | C6 | 120.1° | 120.0° |
C2 | C1 | C7 | 119.9° | 120.0° |
C1 | C2 | C3 | 119.8° | 120.0° |
C1 | C2 | H2 | 120.1° | 120.0° |
C6 | C1 | C7 | 120.0° | 120.0° |
C1 | C6 | C5 | 120.0° | 120.0° |
C1 | C6 | H6 | 120.0° | 120.0° |
C1 | C7 | O8 | 105.6° | 109.5° |
C1 | C7 | C9 | 110.0° | 109.5° |
C1 | C7 | C10 | 114.2° | 109.5° |
C3 | C2 | H2 | 120.1° | 120.0° |
C2 | C3 | C4 | 120.1° | 120.0° |
C2 | C3 | H3 | 119.9° | 120.0° |
C4 | C3 | H3 | 119.9° | 120.0° |
C3 | C4 | C5 | 120.0° | 120.0° |
C3 | C4 | H4 | 120.1° | 120.0° |
C5 | C4 | H4 | 119.9° | 120.0° |
C4 | C5 | C6 | 120.0° | 120.0° |
C4 | C5 | H5 | 119.9° | 120.0° |
C6 | C5 | H5 | 120.0° | 120.0° |
C5 | C6 | H6 | 120.0° | 120.0° |
O8 | C7 | C9 | 105.5° | 109.4° |
O8 | C7 | C10 | 112.1° | 109.4° |
C7 | O8 | HO8 | 105.7° | 106.8° |
C9 | C7 | C10 | 109.0° | 109.5° |
C7 | C9 | H91 | 110.0° | 109.4° |
C7 | C9 | H92 | 112.0° | 109.5° |
C7 | C9 | H93 | 112.0° | 109.5° |
C7 | C10 | O1 | 121.3° | 120.1° |
C7 | C10 | O2 | 123.2° | 120.0° |
H91 | C9 | H92 | 112.0° | 109.5° |
H91 | C9 | H93 | 112.0° | 109.4° |
H92 | C9 | H93 | 98.4° | 109.4° |
O1 | C10 | O2 | 115.5° | 119.9° |
C10 | O2 | HO2 | 123.1° | 120.1° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | C6 | C7 | 179.1° | 179.8° |
C1 | C2 | C3 | H2 | 180.0° | 179.9° |
C1 | C2 | C3 | C4 | 0.6° | 0.0° |
C1 | C2 | C3 | H3 | 179.4° | 180.0° |
C2 | C1 | C6 | C5 | 0.7° | 0.4° |
C2 | C1 | C6 | H6 | 179.3° | 180.0° |
C2 | C1 | C7 | O8 | 170.3° | 29.9° |
C2 | C1 | C7 | C9 | 76.3° | 149.9° |
C2 | C1 | C7 | C10 | 46.6° | 90.0° |
C6 | C1 | C2 | C3 | 0.9° | 0.2° |
C6 | C1 | C2 | H2 | 179.0° | 179.7° |
C1 | C6 | C5 | C4 | 0.1° | 0.4° |
C1 | C6 | C5 | H6 | 180.0° | 179.5° |
C1 | C6 | C5 | H5 | 179.9° | 179.7° |
C6 | C1 | C7 | O8 | 8.8° | 150.3° |
C6 | C1 | C7 | C9 | 104.6° | 30.3° |
C6 | C1 | C7 | C10 | 132.4° | 89.8° |
C7 | C1 | C2 | C3 | 180.0° | 180.0° |
C7 | C1 | C2 | H2 | 0.0° | 0.1° |
C7 | C1 | C6 | C5 | 179.7° | 179.8° |
C7 | C1 | C6 | H6 | 0.3° | 0.2° |
C1 | C7 | O8 | C9 | 116.5° | 120.0° |
C1 | C7 | O8 | C10 | 125.0° | 120.0° |
C1 | C7 | C9 | C10 | 126.0° | 120.0° |
C1 | C7 | O8 | HO8 | 180.0° | 60.0° |
C1 | C7 | C9 | H91 | 180.0° | 60.0° |
C1 | C7 | C9 | H92 | 54.8° | 180.0° |
C1 | C7 | C9 | H93 | 54.7° | 60.0° |
C1 | C7 | C10 | O1 | 170.7° | 120.0° |
C1 | C7 | C10 | O2 | 10.1° | 60.1° |
C2 | C3 | C4 | H3 | 180.0° | 180.0° |
C2 | C3 | C4 | C5 | 0.0° | 0.1° |
C2 | C3 | C4 | H4 | 180.0° | 180.0° |
H2 | C2 | C3 | C4 | 179.4° | 180.0° |
H2 | C2 | C3 | H3 | 0.6° | 0.0° |
C3 | C4 | C5 | H4 | 180.0° | 179.9° |
C3 | C4 | C5 | C6 | 0.3° | 0.1° |
C3 | C4 | C5 | H5 | 179.7° | 180.0° |
H3 | C3 | C4 | C5 | 180.0° | 179.9° |
H3 | C3 | C4 | H4 | 0.0° | 0.0° |
C4 | C5 | C6 | H5 | 180.0° | 179.9° |
C4 | C5 | C6 | H6 | 179.9° | 179.9° |
H4 | C4 | C5 | C6 | 179.7° | 179.8° |
H4 | C4 | C5 | H5 | 0.2° | 0.1° |
H5 | C5 | C6 | H6 | 0.1° | 0.2° |
O8 | C7 | C9 | C10 | 120.5° | 119.9° |
O8 | C7 | C9 | H91 | 66.5° | 180.0° |
O8 | C7 | C9 | H92 | 58.7° | 60.0° |
O8 | C7 | C9 | H93 | 168.2° | 60.1° |
O8 | C7 | C10 | O1 | 50.6° | 0.0° |
O8 | C7 | C10 | O2 | 130.2° | 180.0° |
C9 | C7 | O8 | HO8 | 63.4° | 180.0° |
C7 | C9 | H91 | H92 | 125.2° | 120.1° |
C7 | C9 | H91 | H93 | 125.3° | 120.0° |
C7 | C9 | H92 | H93 | 117.9° | 120.1° |
C9 | C7 | C10 | O1 | 65.8° | 119.9° |
C9 | C7 | C10 | O2 | 113.4° | 60.0° |
C10 | C7 | O8 | HO8 | 55.0° | 60.0° |
C10 | C7 | C9 | H91 | 54.1° | 60.1° |
C10 | C7 | C9 | H92 | 179.3° | 60.0° |
C10 | C7 | C9 | H93 | 71.2° | 180.0° |
C7 | C10 | O1 | O2 | 179.3° | 179.9° |
C7 | C10 | O2 | HO2 | 180.0° | 180.0° |
H91 | C9 | H92 | H93 | 118.0° | 119.9° |
O1 | C10 | O2 | HO2 | 0.8° | 0.1° |