Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | O1 | sing | 1.43Å | 1.39Å | |
C1 | C2 | sing | 1.53Å | 1.53Å | |
C1 | O5 | sing | 1.43Å | 1.44Å | |
C1 | H1 | sing | 1.09Å | 1.11Å | |
O1 | HO1 | sing | 0.97Å | 0.95Å | |
C2 | O2 | sing | 1.43Å | 1.40Å | |
C2 | C3 | sing | 1.53Å | 1.53Å | |
C2 | H2 | sing | 1.09Å | 1.12Å | |
O2 | HO2 | sing | 0.97Å | 0.95Å | |
C3 | O3 | sing | 1.43Å | 1.40Å | |
C3 | C4 | sing | 1.53Å | 1.53Å | |
C3 | H3 | sing | 1.09Å | 1.11Å | |
O3 | HO3 | sing | 0.97Å | 0.95Å | |
C4 | S4 | sing | 1.81Å | 1.82Å | |
C4 | C5 | sing | 1.53Å | 1.53Å | |
C4 | H4 | sing | 1.09Å | 1.12Å | |
S4 | HS4 | sing | 1.34Å | 0.95Å | |
C5 | O5 | sing | 1.43Å | 1.45Å | |
C5 | C6 | sing | 1.53Å | 1.52Å | |
C5 | H5 | sing | 1.09Å | 1.12Å | |
C6 | O6 | sing | 1.43Å | 1.42Å | |
C6 | H61 | sing | 1.09Å | 1.12Å | |
C6 | H62 | sing | 1.09Å | 1.11Å | |
O6 | HO6 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O1 | C1 | C2 | 109.7° | 109.4° |
O1 | C1 | O5 | 108.9° | 109.5° |
O1 | C1 | H1 | 109.9° | 109.4° |
C1 | O1 | HO1 | 109.7° | 106.9° |
C2 | C1 | O5 | 110.3° | 109.8° |
C2 | C1 | H1 | 108.6° | 109.4° |
C1 | C2 | O2 | 109.3° | 109.6° |
C1 | C2 | C3 | 109.8° | 109.0° |
C1 | C2 | H2 | 109.4° | 109.5° |
O5 | C1 | H1 | 109.4° | 109.4° |
C1 | O5 | C5 | 111.8° | 107.7° |
O2 | C2 | C3 | 109.8° | 109.7° |
O2 | C2 | H2 | 109.5° | 109.5° |
C2 | O2 | HO2 | 109.3° | 106.9° |
C3 | C2 | H2 | 109.0° | 109.5° |
C2 | C3 | O3 | 109.9° | 109.6° |
C2 | C3 | C4 | 110.2° | 108.6° |
C2 | C3 | H3 | 108.9° | 109.6° |
O3 | C3 | C4 | 110.0° | 109.8° |
O3 | C3 | H3 | 109.0° | 109.5° |
C3 | O3 | HO3 | 109.9° | 106.8° |
C4 | C3 | H3 | 108.8° | 109.7° |
C3 | C4 | S4 | 112.4° | 109.6° |
C3 | C4 | C5 | 108.2° | 109.0° |
C3 | C4 | H4 | 109.3° | 109.5° |
S4 | C4 | C5 | 112.2° | 109.6° |
S4 | C4 | H4 | 105.1° | 109.5° |
C4 | S4 | HS4 | 112.3° | 100.0° |
C5 | C4 | H4 | 109.5° | 109.7° |
C4 | C5 | O5 | 109.8° | 109.8° |
C4 | C5 | C6 | 114.1° | 109.4° |
C4 | C5 | H5 | 105.5° | 109.4° |
O5 | C5 | C6 | 108.0° | 109.5° |
O5 | C5 | H5 | 111.9° | 109.4° |
C6 | C5 | H5 | 107.4° | 109.4° |
C5 | C6 | O6 | 111.6° | 109.5° |
C5 | C6 | H61 | 111.4° | 109.4° |
C5 | C6 | H62 | 111.5° | 109.5° |
O6 | C6 | H61 | 111.4° | 109.4° |
O6 | C6 | H62 | 111.4° | 109.6° |
C6 | O6 | HO6 | 111.6° | 106.8° |
H61 | C6 | H62 | 98.9° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O1 | C1 | C2 | O5 | 120.0° | 120.1° |
O1 | C1 | C2 | H1 | 120.2° | 119.8° |
O1 | C1 | O5 | H1 | 120.1° | 119.9° |
O1 | C1 | C2 | O2 | 63.0° | 58.6° |
O1 | C1 | C2 | C3 | 176.5° | 178.7° |
O1 | C1 | C2 | H2 | 56.9° | 61.5° |
O1 | C1 | O5 | C5 | 177.9° | 172.4° |
C2 | C1 | O5 | H1 | 119.4° | 120.0° |
C2 | C1 | O1 | HO1 | 180.0° | 179.7° |
C1 | C2 | O2 | C3 | 120.5° | 119.7° |
C1 | C2 | O2 | H2 | 119.9° | 120.1° |
C1 | C2 | C3 | H2 | 119.9° | 119.8° |
C1 | C2 | O2 | HO2 | 180.0° | 59.9° |
C1 | C2 | C3 | O3 | 176.2° | 173.6° |
C1 | C2 | C3 | C4 | 54.8° | 53.7° |
C1 | C2 | C3 | H3 | 64.4° | 66.1° |
C2 | C1 | O5 | C5 | 61.6° | 67.5° |
O5 | C1 | O1 | HO1 | 59.2° | 59.9° |
O5 | C1 | C2 | O2 | 177.0° | 178.8° |
O5 | C1 | C2 | C3 | 56.5° | 61.2° |
O5 | C1 | C2 | H2 | 63.1° | 58.7° |
C1 | O5 | C5 | C4 | 63.4° | 67.6° |
C1 | O5 | C5 | C6 | 171.5° | 172.3° |
C1 | O5 | C5 | H5 | 53.4° | 52.5° |
H1 | C1 | O1 | HO1 | 60.6° | 59.9° |
H1 | C1 | C2 | O2 | 57.1° | 61.2° |
H1 | C1 | C2 | C3 | 63.3° | 58.9° |
H1 | C1 | C2 | H2 | 177.1° | 178.7° |
H1 | C1 | O5 | C5 | 57.8° | 52.5° |
O2 | C2 | C3 | H2 | 120.0° | 120.2° |
O2 | C2 | C3 | O3 | 63.6° | 66.4° |
O2 | C2 | C3 | C4 | 174.9° | 173.7° |
O2 | C2 | C3 | H3 | 55.7° | 53.9° |
C3 | C2 | O2 | HO2 | 59.6° | 179.6° |
C2 | C3 | O3 | C4 | 121.5° | 119.3° |
C2 | C3 | O3 | H3 | 119.3° | 120.3° |
C2 | C3 | C4 | H3 | 119.2° | 119.8° |
C2 | C3 | O3 | HO3 | 180.0° | 59.9° |
C2 | C3 | C4 | S4 | 179.7° | 173.7° |
C2 | C3 | C4 | C5 | 55.9° | 53.8° |
C2 | C3 | C4 | H4 | 63.3° | 66.2° |
H2 | C2 | O2 | HO2 | 60.1° | 60.2° |
H2 | C2 | C3 | O3 | 56.3° | 53.8° |
H2 | C2 | C3 | C4 | 65.1° | 66.1° |
H2 | C2 | C3 | H3 | 175.7° | 174.1° |
O3 | C3 | C4 | H3 | 119.4° | 120.4° |
O3 | C3 | C4 | S4 | 58.3° | 66.4° |
O3 | C3 | C4 | C5 | 177.2° | 173.7° |
O3 | C3 | C4 | H4 | 58.0° | 53.7° |
C4 | C3 | O3 | HO3 | 58.5° | 179.2° |
C3 | C4 | S4 | C5 | 122.2° | 119.6° |
C3 | C4 | S4 | H4 | 118.8° | 120.1° |
C3 | C4 | C5 | H4 | 119.1° | 119.9° |
C3 | C4 | S4 | HS4 | 180.0° | 59.9° |
C3 | C4 | C5 | O5 | 59.4° | 61.3° |
C3 | C4 | C5 | C6 | 179.2° | 178.5° |
C3 | C4 | C5 | H5 | 61.4° | 58.8° |
H3 | C3 | O3 | HO3 | 60.8° | 60.4° |
H3 | C3 | C4 | S4 | 61.1° | 53.9° |
H3 | C3 | C4 | C5 | 63.4° | 66.0° |
H3 | C3 | C4 | H4 | 177.4° | 174.0° |
S4 | C4 | C5 | H4 | 116.3° | 120.2° |
S4 | C4 | C5 | O5 | 176.0° | 178.8° |
S4 | C4 | C5 | C6 | 54.6° | 58.6° |
S4 | C4 | C5 | H5 | 63.2° | 61.1° |
C5 | C4 | S4 | HS4 | 57.7° | 179.5° |
C4 | C5 | O5 | C6 | 125.1° | 120.1° |
C4 | C5 | O5 | H5 | 116.9° | 120.1° |
C4 | C5 | C6 | H5 | 116.6° | 119.8° |
C4 | C5 | C6 | O6 | 73.4° | 179.9° |
C4 | C5 | C6 | H61 | 161.3° | 60.2° |
C4 | C5 | C6 | H62 | 51.9° | 59.8° |
H4 | C4 | S4 | HS4 | 61.2° | 60.2° |
H4 | C4 | C5 | O5 | 59.7° | 58.5° |
H4 | C4 | C5 | C6 | 61.8° | 61.6° |
H4 | C4 | C5 | H5 | 179.5° | 178.6° |
O5 | C5 | C6 | H5 | 120.9° | 119.9° |
O5 | C5 | C6 | O6 | 49.0° | 59.8° |
O5 | C5 | C6 | H61 | 76.2° | 60.1° |
O5 | C5 | C6 | H62 | 174.3° | 179.9° |
C5 | C6 | O6 | H61 | 125.3° | 119.9° |
C5 | C6 | O6 | H62 | 125.3° | 120.1° |
C5 | C6 | H61 | H62 | 117.4° | 120.0° |
C5 | C6 | O6 | HO6 | 180.0° | 180.0° |
H5 | C5 | C6 | O6 | 169.9° | 60.1° |
H5 | C5 | C6 | H61 | 44.7° | 180.0° |
H5 | C5 | C6 | H62 | 64.8° | 60.0° |
O6 | C6 | H61 | H62 | 117.3° | 120.0° |
H61 | C6 | O6 | HO6 | 54.7° | 60.1° |
H62 | C6 | O6 | HO6 | 54.7° | 59.8° |