CEG
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | sing | 1.53Å | 1.52Å | |
C1 | O1 | sing | 1.43Å | 1.39Å | |
C1 | O5 | sing | 1.43Å | 1.43Å | |
C1 | H1 | sing | 1.09Å | 1.12Å | |
C2 | C3 | sing | 1.53Å | 1.52Å | |
C2 | O2 | sing | 1.43Å | 1.42Å | |
C2 | H2 | sing | 1.09Å | 1.11Å | |
C3 | C4 | sing | 1.53Å | 1.52Å | |
C3 | O3 | sing | 1.43Å | 1.43Å | |
C3 | H3 | sing | 1.09Å | 1.12Å | |
C4 | C5 | sing | 1.53Å | 1.53Å | |
C4 | O4 | sing | 1.43Å | 1.43Å | |
C4 | H4 | sing | 1.09Å | 1.11Å | |
C5 | C6 | sing | 1.53Å | 1.51Å | |
C5 | O5 | sing | 1.42Å | 1.44Å | |
C5 | H5 | sing | 1.09Å | 1.12Å | |
C6 | O6 | sing | 1.43Å | 1.43Å | |
C6 | H61 | sing | 1.09Å | 1.12Å | |
C6 | H62 | sing | 1.09Å | 1.12Å | |
C7 | C8 | sing | 1.51Å | 1.53Å | |
C7 | C9 | sing | 1.53Å | 1.48Å | |
C7 | O4 | sing | 1.43Å | 1.43Å | |
C7 | O6 | sing | 1.42Å | 1.43Å | |
C8 | O8A | doub | 1.21Å | 1.25Å | |
C8 | O8B | sing | 1.34Å | 1.25Å | |
C9 | H9A | sing | 1.09Å | 1.12Å | |
C9 | H9B | sing | 1.09Å | 1.11Å | |
C9 | H9C | sing | 1.09Å | 1.11Å | |
O1 | HO1 | sing | 0.97Å | 0.95Å | |
O2 | HO2 | sing | 0.97Å | 0.95Å | |
O3 | HO3 | sing | 0.97Å | 0.95Å | |
O8B | HOB8 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | O1 | 108.5° | 109.3° |
C2 | C1 | O5 | 109.3° | 110.2° |
C2 | C1 | H1 | 109.6° | 109.3° |
C1 | C2 | C3 | 110.5° | 109.4° |
C1 | C2 | O2 | 109.3° | 109.5° |
C1 | C2 | H2 | 109.3° | 109.5° |
O1 | C1 | O5 | 107.3° | 109.4° |
O1 | C1 | H1 | 111.4° | 109.3° |
C1 | O1 | HO1 | 108.5° | 106.8° |
O5 | C1 | H1 | 110.7° | 109.3° |
C1 | O5 | C5 | 112.3° | 107.3° |
C3 | C2 | O2 | 110.8° | 109.5° |
C3 | C2 | H2 | 107.8° | 109.5° |
C2 | C3 | C4 | 110.3° | 108.2° |
C2 | C3 | O3 | 109.6° | 109.7° |
C2 | C3 | H3 | 108.9° | 109.7° |
O2 | C2 | H2 | 109.1° | 109.4° |
C2 | O2 | HO2 | 109.3° | 106.9° |
C4 | C3 | O3 | 109.7° | 109.7° |
C4 | C3 | H3 | 108.8° | 109.8° |
C3 | C4 | C5 | 110.2° | 108.5° |
C3 | C4 | O4 | 118.6° | 110.3° |
C3 | C4 | H4 | 101.7° | 109.5° |
O3 | C3 | H3 | 109.5° | 109.7° |
C3 | O3 | HO3 | 109.6° | 106.8° |
C5 | C4 | O4 | 107.2° | 109.0° |
C5 | C4 | H4 | 114.3° | 109.7° |
C4 | C5 | C6 | 112.4° | 108.6° |
C4 | C5 | O5 | 110.1° | 109.4° |
C4 | C5 | H5 | 106.3° | 109.4° |
O4 | C4 | H4 | 105.0° | 109.8° |
C4 | O4 | C7 | 112.8° | 106.9° |
C6 | C5 | O5 | 107.1° | 110.5° |
C6 | C5 | H5 | 109.3° | 109.4° |
C5 | C6 | O6 | 108.7° | 108.8° |
C5 | C6 | H61 | 112.5° | 109.6° |
C5 | C6 | H62 | 112.5° | 109.6° |
O5 | C5 | H5 | 111.7° | 109.4° |
O6 | C6 | H61 | 112.5° | 109.6° |
O6 | C6 | H62 | 112.5° | 109.6° |
C6 | O6 | C7 | 114.8° | 107.5° |
H61 | C6 | H62 | 97.9° | 109.7° |
C8 | C7 | C9 | 109.0° | 109.2° |
C8 | C7 | O4 | 108.6° | 109.2° |
C8 | C7 | O6 | 110.4° | 109.2° |
C7 | C8 | O8A | 114.9° | 120.0° |
C7 | C8 | O8B | 115.0° | 120.0° |
C9 | C7 | O4 | 109.0° | 109.2° |
C9 | C7 | O6 | 109.5° | 109.3° |
C7 | C9 | H9A | 109.0° | 109.5° |
C7 | C9 | H9B | 112.4° | 109.5° |
C7 | C9 | H9C | 112.4° | 109.5° |
O4 | C7 | O6 | 110.3° | 110.6° |
O8A | C8 | O8B | 130.1° | 120.0° |
C8 | O8B | HOB8 | 114.9° | 120.0° |
H9A | C9 | H9B | 112.4° | 109.4° |
H9A | C9 | H9C | 112.4° | 109.5° |
H9B | C9 | H9C | 98.1° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | O1 | O5 | 118.0° | 120.8° |
C2 | C1 | O1 | H1 | 120.7° | 119.6° |
C2 | C1 | O5 | H1 | 120.8° | 120.1° |
C1 | C2 | C3 | O2 | 121.3° | 120.1° |
C1 | C2 | C3 | H2 | 119.4° | 120.0° |
C1 | C2 | O2 | H2 | 119.4° | 120.0° |
C1 | C2 | C3 | C4 | 53.2° | 53.6° |
C1 | C2 | C3 | O3 | 174.1° | 173.2° |
C1 | C2 | C3 | H3 | 66.1° | 66.2° |
C2 | C1 | O5 | C5 | 62.8° | 67.0° |
C2 | C1 | O1 | HO1 | 180.0° | 179.3° |
C1 | C2 | O2 | HO2 | 180.0° | 59.9° |
O1 | C1 | O5 | H1 | 121.8° | 119.7° |
O1 | C1 | C2 | C3 | 174.2° | 179.4° |
O1 | C1 | C2 | O2 | 63.6° | 59.4° |
O1 | C1 | C2 | H2 | 55.7° | 60.6° |
O1 | C1 | O5 | C5 | 179.8° | 172.8° |
O5 | C1 | C2 | C3 | 57.5° | 60.3° |
O5 | C1 | C2 | O2 | 179.7° | 179.6° |
O5 | C1 | C2 | H2 | 61.0° | 59.6° |
C1 | O5 | C5 | C4 | 62.4° | 68.4° |
C1 | O5 | C5 | C6 | 175.1° | 172.0° |
C1 | O5 | C5 | H5 | 55.4° | 51.5° |
O5 | C1 | O1 | HO1 | 62.0° | 59.9° |
H1 | C1 | C2 | C3 | 64.0° | 59.8° |
H1 | C1 | C2 | O2 | 58.2° | 60.3° |
H1 | C1 | C2 | H2 | 177.5° | 179.8° |
H1 | C1 | O5 | C5 | 58.0° | 53.1° |
H1 | C1 | O1 | HO1 | 59.3° | 59.7° |
C3 | C2 | O2 | H2 | 118.5° | 120.0° |
C2 | C3 | C4 | O3 | 120.8° | 119.7° |
C2 | C3 | C4 | H3 | 119.4° | 119.7° |
C2 | C3 | O3 | H3 | 119.4° | 120.6° |
C2 | C3 | C4 | C5 | 52.2° | 54.9° |
C2 | C3 | C4 | O4 | 176.2° | 174.2° |
C2 | C3 | C4 | H4 | 69.3° | 64.9° |
C3 | C2 | O2 | HO2 | 57.9° | 179.8° |
C2 | C3 | O3 | HO3 | 179.9° | 60.0° |
O2 | C2 | C3 | C4 | 174.5° | 173.6° |
O2 | C2 | C3 | O3 | 64.6° | 66.7° |
O2 | C2 | C3 | H3 | 55.2° | 53.9° |
H2 | C2 | C3 | C4 | 66.2° | 66.4° |
H2 | C2 | C3 | O3 | 54.7° | 53.3° |
H2 | C2 | C3 | H3 | 174.5° | 173.9° |
H2 | C2 | O2 | HO2 | 60.6° | 60.2° |
C4 | C3 | O3 | H3 | 119.3° | 120.7° |
C3 | C4 | C5 | O4 | 130.4° | 120.1° |
C3 | C4 | C5 | H4 | 113.7° | 119.6° |
C3 | C4 | O4 | H4 | 112.6° | 120.8° |
C3 | C4 | C5 | C6 | 175.2° | 176.0° |
C3 | C4 | C5 | O5 | 55.9° | 63.3° |
C3 | C4 | C5 | H5 | 65.2° | 56.6° |
C3 | C4 | O4 | C7 | 175.7° | 179.6° |
C4 | C3 | O3 | HO3 | 58.8° | 178.8° |
O3 | C3 | C4 | C5 | 173.0° | 174.6° |
O3 | C3 | C4 | O4 | 62.9° | 66.1° |
O3 | C3 | C4 | H4 | 51.5° | 54.8° |
H3 | C3 | C4 | C5 | 67.2° | 64.8° |
H3 | C3 | C4 | O4 | 56.9° | 54.5° |
H3 | C3 | C4 | H4 | 171.3° | 175.4° |
H3 | C3 | O3 | HO3 | 60.6° | 60.6° |
C5 | C4 | O4 | H4 | 121.9° | 120.2° |
C4 | C5 | C6 | O5 | 121.1° | 120.0° |
C4 | C5 | C6 | H5 | 117.8° | 119.4° |
C4 | C5 | O5 | H5 | 117.8° | 119.9° |
C4 | C5 | C6 | O6 | 51.2° | 55.1° |
C4 | C5 | C6 | H61 | 74.1° | 174.9° |
C4 | C5 | C6 | H62 | 176.4° | 64.6° |
C5 | C4 | O4 | C7 | 58.8° | 61.4° |
O4 | C4 | C5 | C6 | 54.4° | 55.9° |
O4 | C4 | C5 | O5 | 173.7° | 176.6° |
O4 | C4 | C5 | H5 | 65.2° | 63.5° |
C4 | O4 | C7 | C8 | 60.4° | 50.9° |
C4 | O4 | C7 | C9 | 179.1° | 170.3° |
C4 | O4 | C7 | O6 | 60.7° | 69.3° |
H4 | C4 | C5 | C6 | 61.5° | 64.4° |
H4 | C4 | C5 | O5 | 57.8° | 56.3° |
H4 | C4 | C5 | H5 | 178.9° | 176.2° |
H4 | C4 | O4 | C7 | 63.1° | 58.8° |
C6 | C5 | O5 | H5 | 119.7° | 120.6° |
C5 | C6 | O6 | H61 | 125.3° | 119.8° |
C5 | C6 | O6 | H62 | 125.3° | 119.7° |
C5 | C6 | H61 | H62 | 118.4° | 120.4° |
C5 | C6 | O6 | C7 | 52.6° | 60.5° |
O5 | C5 | C6 | O6 | 172.2° | 175.1° |
O5 | C5 | C6 | H61 | 46.9° | 65.1° |
O5 | C5 | C6 | H62 | 62.5° | 55.3° |
H5 | C5 | C6 | O6 | 66.6° | 64.3° |
H5 | C5 | C6 | H61 | 168.1° | 55.5° |
H5 | C5 | C6 | H62 | 58.6° | 175.9° |
O6 | C6 | H61 | H62 | 118.4° | 120.3° |
C6 | O6 | C7 | C8 | 62.7° | 51.2° |
C6 | O6 | C7 | C9 | 177.3° | 170.6° |
C6 | O6 | C7 | O4 | 57.3° | 69.1° |
H61 | C6 | O6 | C7 | 72.7° | 179.7° |
H62 | C6 | O6 | C7 | 177.8° | 59.2° |
C8 | C7 | C9 | O4 | 118.5° | 119.4° |
C8 | C7 | C9 | O6 | 120.8° | 119.4° |
C8 | C7 | O4 | O6 | 121.1° | 120.3° |
C7 | C8 | O8A | O8B | 179.9° | 180.0° |
C8 | C7 | C9 | H9A | 180.0° | 59.5° |
C8 | C7 | C9 | H9B | 54.7° | 179.4° |
C8 | C7 | C9 | H9C | 54.7° | 60.6° |
C7 | C8 | O8B | HOB8 | 180.0° | 180.0° |
C9 | C7 | O4 | O6 | 120.3° | 120.3° |
C9 | C7 | C8 | O8A | 174.5° | 93.2° |
C9 | C7 | C8 | O8B | 5.5° | 86.8° |
C7 | C9 | H9A | H9B | 125.2° | 120.0° |
C7 | C9 | H9A | H9C | 125.2° | 120.0° |
C7 | C9 | H9B | H9C | 118.3° | 120.0° |
O4 | C7 | C8 | O8A | 66.8° | 26.2° |
O4 | C7 | C8 | O8B | 113.1° | 153.8° |
O4 | C7 | C9 | H9A | 61.5° | 178.9° |
O4 | C7 | C9 | H9B | 63.7° | 61.1° |
O4 | C7 | C9 | H9C | 173.2° | 58.9° |
O6 | C7 | C8 | O8A | 54.2° | 147.3° |
O6 | C7 | C8 | O8B | 125.8° | 32.7° |
O6 | C7 | C9 | H9A | 59.2° | 60.0° |
O6 | C7 | C9 | H9B | 175.6° | 60.0° |
O6 | C7 | C9 | H9C | 66.1° | 180.0° |
O8A | C8 | O8B | HOB8 | 0.0° | 0.0° |
H9A | C9 | H9B | H9C | 118.4° | 120.0° |