Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | sing | 1.51Å | 1.48Å | |
C1 | O1 | doub | 1.21Å | 1.28Å | |
C1 | O2 | sing | 1.34Å | 1.25Å | |
C2 | C3 | sing | 1.53Å | 1.53Å | |
C2 | O7 | sing | 1.43Å | 1.48Å | |
C2 | H2 | sing | 1.09Å | 1.12Å | |
C3 | C4 | sing | 1.53Å | 1.53Å | |
C3 | C6 | sing | 1.51Å | 1.46Å | |
C3 | H3 | sing | 1.09Å | 1.12Å | |
C4 | C5 | sing | 1.51Å | 1.51Å | |
C4 | H41 | sing | 1.09Å | 1.12Å | |
C4 | H42 | sing | 1.09Å | 1.11Å | |
C5 | O3 | doub | 1.21Å | 1.26Å | |
C5 | O4 | sing | 1.34Å | 1.24Å | |
C6 | O5 | doub | 1.21Å | 1.20Å | |
C6 | O6 | sing | 1.34Å | 1.23Å | |
O2 | HO2 | sing | 0.97Å | 0.95Å | |
O4 | HO4 | sing | 0.97Å | 0.95Å | |
O6 | HO6 | sing | 0.97Å | 0.95Å | |
O7 | HO7 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | O1 | 122.5° | 120.1° |
C2 | C1 | O2 | 115.5° | 120.0° |
C1 | C2 | C3 | 101.7° | 109.5° |
C1 | C2 | O7 | 98.7° | 109.4° |
C1 | C2 | H2 | 126.5° | 109.4° |
O1 | C1 | O2 | 122.0° | 120.0° |
C1 | O2 | HO2 | 115.5° | 120.0° |
C3 | C2 | O7 | 123.8° | 109.5° |
C3 | C2 | H2 | 102.8° | 109.5° |
C2 | C3 | C4 | 111.1° | 109.4° |
C2 | C3 | C6 | 136.6° | 109.5° |
C2 | C3 | H3 | 84.0° | 109.5° |
O7 | C2 | H2 | 105.6° | 109.5° |
C2 | O7 | HO7 | 98.7° | 106.8° |
C4 | C3 | C6 | 94.2° | 109.5° |
C4 | C3 | H3 | 133.3° | 109.4° |
C3 | C4 | C5 | 104.8° | 109.6° |
C3 | C4 | H41 | 114.0° | 109.5° |
C3 | C4 | H42 | 113.9° | 109.4° |
C6 | C3 | H3 | 104.1° | 109.5° |
C3 | C6 | O5 | 112.0° | 120.0° |
C3 | C6 | O6 | 132.8° | 120.0° |
C5 | C4 | H41 | 113.9° | 109.5° |
C5 | C4 | H42 | 113.9° | 109.4° |
C4 | C5 | O3 | 125.0° | 119.9° |
C4 | C5 | O4 | 111.6° | 120.1° |
H41 | C4 | H42 | 96.6° | 109.4° |
O3 | C5 | O4 | 123.4° | 120.0° |
C5 | O4 | HO4 | 111.6° | 120.0° |
O5 | C6 | O6 | 115.0° | 120.0° |
C6 | O6 | HO6 | 132.8° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | O1 | O2 | 178.7° | 180.0° |
C1 | C2 | C3 | O7 | 108.9° | 119.9° |
C1 | C2 | C3 | H2 | 132.1° | 120.0° |
C1 | C2 | O7 | H2 | 131.9° | 119.9° |
C1 | C2 | C3 | C4 | 166.7° | 180.0° |
C1 | C2 | C3 | C6 | 71.8° | 60.0° |
C1 | C2 | C3 | H3 | 32.4° | 60.1° |
C2 | C1 | O2 | HO2 | 180.0° | 179.9° |
C1 | C2 | O7 | HO7 | 180.0° | 60.0° |
O1 | C1 | C2 | C3 | 113.3° | 119.9° |
O1 | C1 | C2 | O7 | 14.1° | 0.0° |
O1 | C1 | C2 | H2 | 130.9° | 120.0° |
O1 | C1 | O2 | HO2 | 1.2° | 0.0° |
O2 | C1 | C2 | C3 | 67.9° | 60.0° |
O2 | C1 | C2 | O7 | 164.7° | 180.0° |
O2 | C1 | C2 | H2 | 47.9° | 60.0° |
C3 | C2 | O7 | H2 | 117.7° | 120.1° |
C2 | C3 | C4 | C6 | 144.0° | 120.0° |
C2 | C3 | C4 | H3 | 102.1° | 120.0° |
C2 | C3 | C6 | H3 | 96.2° | 120.1° |
C2 | C3 | C4 | C5 | 41.9° | 66.2° |
C2 | C3 | C4 | H41 | 167.1° | 173.6° |
C2 | C3 | C4 | H42 | 83.4° | 53.7° |
C2 | C3 | C6 | O5 | 49.1° | 4.6° |
C2 | C3 | C6 | O6 | 126.3° | 175.5° |
C3 | C2 | O7 | HO7 | 69.6° | 60.0° |
O7 | C2 | C3 | C4 | 84.3° | 60.1° |
O7 | C2 | C3 | C6 | 37.2° | 59.9° |
O7 | C2 | C3 | H3 | 141.4° | 180.0° |
H2 | C2 | C3 | C4 | 34.7° | 60.0° |
H2 | C2 | C3 | C6 | 156.1° | 180.0° |
H2 | C2 | C3 | H3 | 99.7° | 59.9° |
H2 | C2 | O7 | HO7 | 48.1° | 179.9° |
C4 | C3 | C6 | H3 | 136.7° | 119.9° |
C3 | C4 | C5 | H41 | 125.3° | 120.2° |
C3 | C4 | C5 | H42 | 125.2° | 119.9° |
C3 | C4 | H41 | H42 | 119.9° | 119.9° |
C3 | C4 | C5 | O3 | 53.6° | 6.2° |
C3 | C4 | C5 | O4 | 125.8° | 173.9° |
C4 | C3 | C6 | O5 | 176.2° | 124.6° |
C4 | C3 | C6 | O6 | 0.8° | 55.5° |
C6 | C3 | C4 | C5 | 174.1° | 173.7° |
C6 | C3 | C4 | H41 | 48.9° | 53.6° |
C6 | C3 | C4 | H42 | 60.6° | 66.3° |
C3 | C6 | O5 | O6 | 176.2° | 179.9° |
C3 | C6 | O6 | HO6 | 180.0° | 179.9° |
H3 | C3 | C4 | C5 | 60.2° | 53.7° |
H3 | C3 | C4 | H41 | 65.0° | 66.4° |
H3 | C3 | C4 | H42 | 174.5° | 173.7° |
H3 | C3 | C6 | O5 | 47.2° | 115.4° |
H3 | C3 | C6 | O6 | 137.5° | 64.4° |
C5 | C4 | H41 | H42 | 119.9° | 119.9° |
C4 | C5 | O3 | O4 | 179.4° | 179.9° |
C4 | C5 | O4 | HO4 | 180.0° | 180.0° |
H41 | C4 | C5 | O3 | 71.6° | 114.0° |
H41 | C4 | C5 | O4 | 108.9° | 66.0° |
H42 | C4 | C5 | O3 | 178.9° | 126.1° |
H42 | C4 | C5 | O4 | 0.6° | 54.0° |
O3 | C5 | O4 | HO4 | 0.5° | 0.0° |
O5 | C6 | O6 | HO6 | 4.8° | 0.0° |