Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | sing | 1.53Å | 1.54Å | |
C1 | O1 | sing | 1.43Å | 1.43Å | |
C1 | O5 | sing | 1.43Å | 1.48Å | |
C1 | H1 | sing | 1.09Å | 1.11Å | |
C2 | C3 | sing | 1.53Å | 1.56Å | |
C2 | O2 | sing | 1.43Å | 1.39Å | |
C2 | H2 | sing | 1.09Å | 1.11Å | |
C3 | C4 | sing | 1.53Å | 1.56Å | |
C3 | O3 | sing | 1.43Å | 1.47Å | |
C3 | H3 | sing | 1.09Å | 1.11Å | |
C4 | C5 | sing | 1.53Å | 1.55Å | |
C4 | O4 | sing | 1.43Å | 1.43Å | |
C4 | H4 | sing | 1.09Å | 1.12Å | |
C5 | C6 | sing | 1.53Å | 1.54Å | |
C5 | O5 | sing | 1.42Å | 1.46Å | |
C5 | H5 | sing | 1.09Å | 1.11Å | |
C6 | O6 | sing | 1.43Å | 1.42Å | |
C6 | H61 | sing | 1.09Å | 1.11Å | |
C6 | H62 | sing | 1.09Å | 1.12Å | |
C7 | O1 | sing | 1.43Å | 1.45Å | |
C7 | H71 | sing | 1.09Å | 1.11Å | |
C7 | H72 | sing | 1.09Å | 1.12Å | |
C7 | H73 | sing | 1.09Å | 1.11Å | |
O2 | HO2 | sing | 0.97Å | 0.95Å | |
O3 | HO3 | sing | 0.97Å | 0.95Å | |
O4 | HO4 | sing | 0.97Å | 0.95Å | |
O6 | HO6 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | O1 | 107.3° | 109.4° |
C2 | C1 | O5 | 111.0° | 109.7° |
C2 | C1 | H1 | 109.1° | 109.4° |
C1 | C2 | C3 | 109.1° | 109.1° |
C1 | C2 | O2 | 108.4° | 109.6° |
C1 | C2 | H2 | 110.1° | 109.5° |
O1 | C1 | O5 | 106.8° | 109.5° |
O1 | C1 | H1 | 113.1° | 109.4° |
C1 | O1 | C7 | 118.0° | 106.8° |
O5 | C1 | H1 | 109.5° | 109.4° |
C1 | O5 | C5 | 117.6° | 107.6° |
C3 | C2 | O2 | 108.4° | 109.6° |
C3 | C2 | H2 | 110.0° | 109.5° |
C2 | C3 | C4 | 112.0° | 108.6° |
C2 | C3 | O3 | 108.5° | 109.8° |
C2 | C3 | H3 | 109.0° | 109.6° |
O2 | C2 | H2 | 110.8° | 109.5° |
C2 | O2 | HO2 | 108.4° | 106.9° |
C4 | C3 | O3 | 111.0° | 109.6° |
C4 | C3 | H3 | 106.3° | 109.5° |
C3 | C4 | C5 | 108.9° | 109.0° |
C3 | C4 | O4 | 111.0° | 109.6° |
C3 | C4 | H4 | 108.8° | 109.5° |
O3 | C3 | H3 | 110.0° | 109.6° |
C3 | O3 | HO3 | 108.5° | 106.8° |
C5 | C4 | O4 | 109.4° | 109.6° |
C5 | C4 | H4 | 110.4° | 109.5° |
C4 | C5 | C6 | 114.5° | 109.4° |
C4 | C5 | O5 | 107.4° | 109.9° |
C4 | C5 | H5 | 107.6° | 109.4° |
O4 | C4 | H4 | 108.3° | 109.5° |
C4 | O4 | HO4 | 111.0° | 106.8° |
C6 | C5 | O5 | 109.9° | 109.5° |
C6 | C5 | H5 | 105.0° | 109.3° |
C5 | C6 | O6 | 111.6° | 109.5° |
C5 | C6 | H61 | 111.5° | 109.5° |
C5 | C6 | H62 | 111.4° | 109.4° |
O5 | C5 | H5 | 112.5° | 109.4° |
O6 | C6 | H61 | 111.4° | 109.5° |
O6 | C6 | H62 | 111.4° | 109.5° |
C6 | O6 | HO6 | 111.6° | 106.8° |
H61 | C6 | H62 | 99.0° | 109.4° |
O1 | C7 | H71 | 118.0° | 109.5° |
O1 | C7 | H72 | 109.1° | 109.5° |
O1 | C7 | H73 | 109.1° | 109.5° |
H71 | C7 | H72 | 109.1° | 109.5° |
H71 | C7 | H73 | 109.2° | 109.4° |
H72 | C7 | H73 | 101.0° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | O1 | O5 | 119.1° | 120.2° |
C2 | C1 | O1 | H1 | 120.4° | 119.8° |
C2 | C1 | O5 | H1 | 120.5° | 120.0° |
C1 | C2 | C3 | O2 | 117.9° | 120.0° |
C1 | C2 | C3 | H2 | 120.9° | 119.8° |
C1 | C2 | O2 | H2 | 120.9° | 120.1° |
C1 | C2 | C3 | C4 | 54.2° | 53.7° |
C1 | C2 | C3 | O3 | 177.1° | 173.6° |
C1 | C2 | C3 | H3 | 63.2° | 65.9° |
C2 | C1 | O5 | C5 | 56.4° | 67.5° |
C2 | C1 | O1 | C7 | 174.7° | 179.9° |
C1 | C2 | O2 | HO2 | 180.0° | 60.3° |
O1 | C1 | O5 | H1 | 122.8° | 119.9° |
O1 | C1 | C2 | C3 | 66.2° | 58.8° |
O1 | C1 | C2 | O2 | 175.9° | 178.8° |
O1 | C1 | C2 | H2 | 54.6° | 61.1° |
O1 | C1 | O5 | C5 | 60.2° | 52.5° |
C1 | O1 | C7 | H71 | 180.0° | 180.0° |
C1 | O1 | C7 | H72 | 54.7° | 60.0° |
C1 | O1 | C7 | H73 | 54.7° | 60.0° |
O5 | C1 | C2 | C3 | 50.1° | 61.3° |
O5 | C1 | C2 | O2 | 67.7° | 58.7° |
O5 | C1 | C2 | H2 | 171.0° | 178.8° |
C1 | O5 | C5 | C4 | 59.2° | 67.6° |
C1 | O5 | C5 | C6 | 175.7° | 172.3° |
C1 | O5 | C5 | H5 | 59.1° | 52.5° |
O5 | C1 | O1 | C7 | 66.1° | 59.9° |
H1 | C1 | C2 | C3 | 170.9° | 178.7° |
H1 | C1 | C2 | O2 | 53.0° | 61.4° |
H1 | C1 | C2 | H2 | 68.3° | 58.8° |
H1 | C1 | O5 | C5 | 176.9° | 172.4° |
H1 | C1 | O1 | C7 | 54.4° | 60.1° |
C3 | C2 | O2 | H2 | 120.8° | 120.2° |
C2 | C3 | C4 | O3 | 121.4° | 120.0° |
C2 | C3 | C4 | H3 | 119.0° | 119.7° |
C2 | C3 | O3 | H3 | 119.1° | 120.5° |
C2 | C3 | C4 | C5 | 58.6° | 53.6° |
C2 | C3 | C4 | O4 | 179.1° | 173.6° |
C2 | C3 | C4 | H4 | 61.8° | 66.2° |
C3 | C2 | O2 | HO2 | 61.6° | 180.0° |
C2 | C3 | O3 | HO3 | 180.0° | 60.8° |
O2 | C2 | C3 | C4 | 63.6° | 66.3° |
O2 | C2 | C3 | O3 | 59.2° | 53.6° |
O2 | C2 | C3 | H3 | 179.0° | 174.1° |
H2 | C2 | C3 | C4 | 175.1° | 173.6° |
H2 | C2 | C3 | O3 | 62.0° | 66.6° |
H2 | C2 | C3 | H3 | 57.7° | 53.9° |
H2 | C2 | O2 | HO2 | 59.1° | 59.8° |
C4 | C3 | O3 | H3 | 117.4° | 120.2° |
C3 | C4 | C5 | O4 | 121.4° | 120.0° |
C3 | C4 | C5 | H4 | 119.5° | 119.8° |
C3 | C4 | O4 | H4 | 119.4° | 120.2° |
C3 | C4 | C5 | C6 | 179.8° | 178.6° |
C3 | C4 | C5 | O5 | 57.4° | 61.2° |
C3 | C4 | C5 | H5 | 63.9° | 58.9° |
C4 | C3 | O3 | HO3 | 56.5° | 179.9° |
C3 | C4 | O4 | HO4 | 180.0° | 60.4° |
O3 | C3 | C4 | C5 | 180.0° | 173.6° |
O3 | C3 | C4 | O4 | 59.5° | 66.4° |
O3 | C3 | C4 | H4 | 59.6° | 53.8° |
H3 | C3 | C4 | C5 | 60.3° | 66.1° |
H3 | C3 | C4 | O4 | 60.1° | 53.9° |
H3 | C3 | C4 | H4 | 179.2° | 174.1° |
H3 | C3 | O3 | HO3 | 60.9° | 59.7° |
C5 | C4 | O4 | H4 | 120.4° | 120.2° |
C4 | C5 | C6 | O5 | 121.0° | 120.4° |
C4 | C5 | C6 | H5 | 117.8° | 119.7° |
C4 | C5 | O5 | H5 | 118.2° | 120.1° |
C4 | C5 | C6 | O6 | 59.8° | 179.7° |
C4 | C5 | C6 | H61 | 175.0° | 59.6° |
C4 | C5 | C6 | H62 | 65.5° | 60.4° |
C5 | C4 | O4 | HO4 | 59.9° | 180.0° |
O4 | C4 | C5 | C6 | 58.8° | 58.6° |
O4 | C4 | C5 | O5 | 178.8° | 178.8° |
O4 | C4 | C5 | H5 | 57.5° | 61.1° |
H4 | C4 | C5 | C6 | 60.3° | 61.5° |
H4 | C4 | C5 | O5 | 62.1° | 58.6° |
H4 | C4 | C5 | H5 | 176.6° | 178.8° |
H4 | C4 | O4 | HO4 | 60.5° | 59.8° |
C6 | C5 | O5 | H5 | 116.6° | 119.8° |
C5 | C6 | O6 | H61 | 125.3° | 120.1° |
C5 | C6 | O6 | H62 | 125.2° | 119.9° |
C5 | C6 | H61 | H62 | 117.3° | 119.9° |
C5 | C6 | O6 | HO6 | 180.0° | 179.9° |
O5 | C5 | C6 | O6 | 61.2° | 59.9° |
O5 | C5 | C6 | H61 | 64.0° | 180.0° |
O5 | C5 | C6 | H62 | 173.5° | 60.0° |
H5 | C5 | C6 | O6 | 177.6° | 59.9° |
H5 | C5 | C6 | H61 | 57.2° | 60.2° |
H5 | C5 | C6 | H62 | 52.3° | 179.9° |
O6 | C6 | H61 | H62 | 117.3° | 120.0° |
H61 | C6 | O6 | HO6 | 54.7° | 59.9° |
H62 | C6 | O6 | HO6 | 54.8° | 60.0° |
O1 | C7 | H71 | H72 | 125.2° | 120.1° |
O1 | C7 | H71 | H73 | 125.3° | 120.0° |
O1 | C7 | H72 | H73 | 114.8° | 120.1° |
H71 | C7 | H72 | H73 | 114.9° | 119.9° |