RMN
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 | 1.40Å | Aromatic |
C1 | C7 | sing | 1.51Å | 1.56Å | |
C2 | C3 | sing | 1.38Å | 1.38Å | 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 | 1.38Å | Aromatic |
C4 | H4 | sing | 1.08Å | 1.10Å | |
C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
C5 | H5 | sing | 1.08Å | 1.10Å | |
C6 | H6 | sing | 1.08Å | 1.10Å | |
C7 | C10 | sing | 1.51Å | 1.52Å | |
C7 | O8 | sing | 1.43Å | 1.46Å | |
C7 | H7 | sing | 1.09Å | 1.12Å | |
C10 | O11 | doub | 1.21Å | 1.20Å | |
C10 | O12 | sing | 1.34Å | 1.21Å | |
O8 | HO8 | sing | 0.97Å | 0.95Å | |
O12 | HO2 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | C6 | 119.2° | 120.0° |
C2 | C1 | C7 | 121.3° | 120.0° |
C1 | C2 | C3 | 119.8° | 120.0° |
C1 | C2 | H2 | 120.3° | 120.0° |
C6 | C1 | C7 | 119.5° | 120.0° |
C1 | C6 | C5 | 121.1° | 120.0° |
C1 | C6 | H6 | 120.0° | 120.0° |
C1 | C7 | C10 | 110.6° | 109.5° |
C1 | C7 | O8 | 113.7° | 109.5° |
C1 | C7 | H7 | 106.8° | 109.5° |
C3 | C2 | H2 | 119.8° | 119.9° |
C2 | C3 | C4 | 120.4° | 120.0° |
C2 | C3 | H3 | 119.5° | 119.9° |
C4 | C3 | H3 | 120.1° | 120.1° |
C3 | C4 | C5 | 120.7° | 120.0° |
C3 | C4 | H4 | 119.8° | 120.0° |
C5 | C4 | H4 | 119.5° | 120.0° |
C4 | C5 | C6 | 118.7° | 120.0° |
C4 | C5 | H5 | 120.7° | 120.0° |
C6 | C5 | H5 | 120.6° | 120.0° |
C5 | C6 | H6 | 118.9° | 120.0° |
C10 | C7 | O8 | 112.5° | 109.4° |
C10 | C7 | H7 | 108.1° | 109.5° |
C7 | C10 | O11 | 114.1° | 120.1° |
C7 | C10 | O12 | 120.6° | 120.0° |
O8 | C7 | H7 | 104.6° | 109.5° |
C7 | O8 | HO8 | 113.7° | 106.8° |
O11 | C10 | O12 | 125.3° | 119.9° |
C10 | O12 | HO2 | 120.6° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | C6 | C7 | 179.7° | 179.8° |
C1 | C2 | C3 | H2 | 180.0° | 179.9° |
C1 | C2 | C3 | C4 | 0.5° | 0.0° |
C1 | C2 | C3 | H3 | 179.5° | 180.0° |
C2 | C1 | C6 | C5 | 0.8° | 0.4° |
C2 | C1 | C6 | H6 | 179.2° | 179.9° |
C2 | C1 | C7 | C10 | 139.2° | 90.1° |
C2 | C1 | C7 | O8 | 11.5° | 150.0° |
C2 | C1 | C7 | H7 | 103.4° | 29.9° |
C6 | C1 | C2 | C3 | 0.5° | 0.2° |
C6 | C1 | C2 | H2 | 179.5° | 179.7° |
C1 | C6 | C5 | C4 | 0.1° | 0.4° |
C1 | C6 | C5 | H6 | 180.0° | 179.5° |
C1 | C6 | C5 | H5 | 179.8° | 179.8° |
C6 | C1 | C7 | C10 | 41.1° | 89.7° |
C6 | C1 | C7 | O8 | 168.8° | 30.2° |
C6 | C1 | C7 | H7 | 76.3° | 150.2° |
C7 | C1 | C2 | C3 | 179.2° | 180.0° |
C7 | C1 | C2 | H2 | 0.8° | 0.1° |
C7 | C1 | C6 | C5 | 178.9° | 179.7° |
C7 | C1 | C6 | H6 | 1.1° | 0.2° |
C1 | C7 | C10 | O8 | 128.4° | 120.0° |
C1 | C7 | C10 | H7 | 116.6° | 120.1° |
C1 | C7 | O8 | H7 | 116.1° | 120.1° |
C1 | C7 | C10 | O11 | 63.1° | 120.0° |
C1 | C7 | C10 | O12 | 115.1° | 60.0° |
C1 | C7 | O8 | HO8 | 180.0° | 59.9° |
C2 | C3 | C4 | H3 | 180.0° | 180.0° |
C2 | C3 | C4 | C5 | 1.2° | 0.0° |
C2 | C3 | C4 | H4 | 178.8° | 179.9° |
H2 | C2 | C3 | C4 | 179.5° | 180.0° |
H2 | C2 | C3 | H3 | 0.5° | 0.0° |
C3 | C4 | C5 | H4 | 180.0° | 180.0° |
C3 | C4 | C5 | C6 | 0.9° | 0.2° |
C3 | C4 | C5 | H5 | 179.2° | 180.0° |
H3 | C3 | C4 | C5 | 178.8° | 180.0° |
H3 | C3 | C4 | H4 | 1.2° | 0.0° |
C4 | C5 | C6 | H5 | 180.0° | 179.8° |
C4 | C5 | C6 | H6 | 179.9° | 179.9° |
H4 | C4 | C5 | C6 | 179.1° | 179.8° |
H4 | C4 | C5 | H5 | 0.8° | 0.0° |
H5 | C5 | C6 | H6 | 0.2° | 0.3° |
C10 | C7 | O8 | H7 | 117.1° | 120.0° |
C7 | C10 | O11 | O12 | 178.0° | 180.0° |
C10 | C7 | O8 | HO8 | 53.3° | 60.0° |
C7 | C10 | O12 | HO2 | 180.0° | 180.0° |
O8 | C7 | C10 | O11 | 168.6° | 0.0° |
O8 | C7 | C10 | O12 | 13.3° | 180.0° |
H7 | C7 | C10 | O11 | 53.5° | 120.0° |
H7 | C7 | C10 | O12 | 128.3° | 60.0° |
H7 | C7 | O8 | HO8 | 63.8° | 180.0° |
O11 | C10 | O12 | HO2 | 2.1° | 0.0° |