Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | sing | 1.53Å | 1.53Å | |
C1 | O1 | sing | 1.43Å | 1.39Å | |
C1 | O5 | sing | 1.43Å | 1.44Å | |
C1 | H1 | sing | 1.09Å | 1.11Å | |
C2 | C3 | sing | 1.53Å | 1.53Å | |
C2 | O2 | sing | 1.43Å | 1.42Å | |
C2 | H2 | sing | 1.09Å | 1.12Å | |
C3 | C4 | sing | 1.53Å | 1.53Å | |
C3 | O3 | sing | 1.43Å | 1.42Å | |
C3 | H3 | sing | 1.09Å | 1.11Å | |
C4 | C5 | sing | 1.53Å | 1.53Å | |
C4 | O4 | sing | 1.43Å | 1.44Å | |
C4 | H4 | sing | 1.09Å | 1.11Å | |
C5 | C6 | sing | 1.53Å | 1.53Å | |
C5 | O5 | sing | 1.43Å | 1.45Å | |
C5 | H5 | sing | 1.09Å | 1.11Å | |
C6 | O6 | sing | 1.43Å | 1.42Å | |
C6 | H61 | sing | 1.09Å | 1.12Å | |
C6 | H62 | sing | 1.09Å | 1.12Å | |
O1 | HO1 | sing | 0.97Å | 0.95Å | |
O2 | HO2 | sing | 0.97Å | 0.95Å | |
O3 | HO3 | sing | 0.97Å | 0.95Å | |
O4 | S | sing | 1.52Å | 1.59Å | |
O6 | HO6 | sing | 0.97Å | 0.95Å | |
S | O1S | doub | 1.42Å | 1.44Å | |
S | O2S | doub | 1.42Å | 1.44Å | |
S | O3S | sing | 1.52Å | 1.44Å | |
O3S | HOS3 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | O1 | 109.0° | 109.4° |
C2 | C1 | O5 | 110.6° | 109.8° |
C2 | C1 | H1 | 108.7° | 109.4° |
C1 | C2 | C3 | 110.6° | 109.0° |
C1 | C2 | O2 | 109.6° | 109.6° |
C1 | C2 | H2 | 108.7° | 109.5° |
O1 | C1 | O5 | 108.4° | 109.4° |
O1 | C1 | H1 | 110.9° | 109.4° |
C1 | O1 | HO1 | 109.0° | 106.8° |
O5 | C1 | H1 | 109.3° | 109.4° |
C1 | O5 | C5 | 112.9° | 107.7° |
C3 | C2 | O2 | 109.9° | 109.7° |
C3 | C2 | H2 | 108.4° | 109.5° |
C2 | C3 | C4 | 109.0° | 108.6° |
C2 | C3 | O3 | 109.8° | 109.6° |
C2 | C3 | H3 | 109.7° | 109.5° |
O2 | C2 | H2 | 109.5° | 109.5° |
C2 | O2 | HO2 | 109.6° | 106.9° |
C4 | C3 | O3 | 109.9° | 109.8° |
C4 | C3 | H3 | 109.6° | 109.7° |
C3 | C4 | C5 | 109.2° | 109.1° |
C3 | C4 | O4 | 109.9° | 109.5° |
C3 | C4 | H4 | 109.7° | 109.5° |
O3 | C3 | H3 | 108.8° | 109.6° |
C3 | O3 | HO3 | 109.8° | 106.8° |
C5 | C4 | O4 | 110.2° | 109.7° |
C5 | C4 | H4 | 109.3° | 109.5° |
C4 | C5 | C6 | 113.5° | 109.5° |
C4 | C5 | O5 | 110.0° | 109.7° |
C4 | C5 | H5 | 105.8° | 109.4° |
O4 | C4 | H4 | 108.6° | 109.5° |
C4 | O4 | S | 132.1° | 106.8° |
C6 | C5 | O5 | 107.7° | 109.4° |
C6 | C5 | H5 | 108.2° | 109.4° |
C5 | C6 | O6 | 111.4° | 109.5° |
C5 | C6 | H61 | 111.5° | 109.4° |
C5 | C6 | H62 | 111.5° | 109.4° |
O5 | C5 | H5 | 111.8° | 109.4° |
O6 | C6 | H61 | 111.6° | 109.5° |
O6 | C6 | H62 | 111.5° | 109.5° |
C6 | O6 | HO6 | 111.3° | 106.9° |
H61 | C6 | H62 | 98.8° | 109.4° |
O4 | S | O1S | 105.5° | 105.7° |
O4 | S | O2S | 105.3° | 105.8° |
O4 | S | O3S | 105.2° | 107.4° |
O1S | S | O2S | 113.5° | 125.4° |
O1S | S | O3S | 113.0° | 105.7° |
O2S | S | O3S | 113.3° | 105.8° |
S | O3S | HOS3 | 105.2° | 106.8° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | O1 | O5 | 120.4° | 120.3° |
C2 | C1 | O1 | H1 | 119.6° | 119.8° |
C2 | C1 | O5 | H1 | 119.7° | 120.1° |
C1 | C2 | C3 | O2 | 121.2° | 120.0° |
C1 | C2 | C3 | H2 | 119.2° | 119.8° |
C1 | C2 | O2 | H2 | 119.2° | 120.2° |
C1 | C2 | C3 | C4 | 55.2° | 53.7° |
C1 | C2 | C3 | O3 | 175.8° | 173.6° |
C1 | C2 | C3 | H3 | 64.8° | 66.1° |
C2 | C1 | O5 | C5 | 58.4° | 67.6° |
C2 | C1 | O1 | HO1 | 179.9° | 179.7° |
C1 | C2 | O2 | HO2 | 180.0° | 60.0° |
O1 | C1 | O5 | H1 | 121.0° | 119.9° |
O1 | C1 | C2 | C3 | 174.3° | 178.7° |
O1 | C1 | C2 | O2 | 64.3° | 58.7° |
O1 | C1 | C2 | H2 | 55.3° | 61.5° |
O1 | C1 | O5 | C5 | 177.7° | 172.4° |
O5 | C1 | C2 | C3 | 55.3° | 61.2° |
O5 | C1 | C2 | O2 | 176.7° | 178.8° |
O5 | C1 | C2 | H2 | 63.7° | 58.6° |
C1 | O5 | C5 | C4 | 60.8° | 67.6° |
C1 | O5 | C5 | C6 | 175.1° | 172.3° |
C1 | O5 | C5 | H5 | 56.4° | 52.4° |
O5 | C1 | O1 | HO1 | 59.5° | 60.0° |
H1 | C1 | C2 | C3 | 64.7° | 58.9° |
H1 | C1 | C2 | O2 | 56.7° | 61.1° |
H1 | C1 | C2 | H2 | 176.3° | 178.7° |
H1 | C1 | O5 | C5 | 61.3° | 52.5° |
H1 | C1 | O1 | HO1 | 60.4° | 59.9° |
C3 | C2 | O2 | H2 | 119.0° | 120.2° |
C2 | C3 | C4 | O3 | 120.4° | 119.8° |
C2 | C3 | C4 | H3 | 120.1° | 119.7° |
C2 | C3 | O3 | H3 | 120.1° | 120.3° |
C2 | C3 | C4 | C5 | 57.1° | 53.8° |
C2 | C3 | C4 | O4 | 63.9° | 66.3° |
C2 | C3 | C4 | H4 | 176.9° | 173.6° |
C3 | C2 | O2 | HO2 | 58.2° | 179.6° |
C2 | C3 | O3 | HO3 | 179.9° | 60.0° |
O2 | C2 | C3 | C4 | 176.5° | 173.7° |
O2 | C2 | C3 | O3 | 63.0° | 66.4° |
O2 | C2 | C3 | H3 | 56.5° | 53.9° |
H2 | C2 | C3 | C4 | 63.9° | 66.1° |
H2 | C2 | C3 | O3 | 56.6° | 53.8° |
H2 | C2 | C3 | H3 | 176.1° | 174.1° |
H2 | C2 | O2 | HO2 | 60.8° | 60.2° |
C4 | C3 | O3 | H3 | 120.0° | 120.6° |
C3 | C4 | C5 | O4 | 120.7° | 120.0° |
C3 | C4 | C5 | H4 | 120.0° | 119.8° |
C3 | C4 | O4 | H4 | 120.0° | 120.1° |
C3 | C4 | C5 | C6 | 179.9° | 178.5° |
C3 | C4 | C5 | O5 | 59.4° | 61.3° |
C3 | C4 | C5 | H5 | 61.5° | 58.7° |
C4 | C3 | O3 | HO3 | 60.0° | 179.2° |
C3 | C4 | O4 | S | 114.7° | 120.3° |
O3 | C3 | C4 | C5 | 177.5° | 173.6° |
O3 | C3 | C4 | O4 | 56.6° | 53.5° |
O3 | C3 | C4 | H4 | 62.7° | 66.6° |
H3 | C3 | C4 | C5 | 63.0° | 65.9° |
H3 | C3 | C4 | O4 | 176.1° | 174.0° |
H3 | C3 | C4 | H4 | 56.8° | 53.9° |
H3 | C3 | O3 | HO3 | 60.0° | 60.3° |
C5 | C4 | O4 | H4 | 119.7° | 120.2° |
C4 | C5 | C6 | O5 | 122.0° | 120.3° |
C4 | C5 | C6 | H5 | 117.0° | 119.8° |
C4 | C5 | O5 | H5 | 117.2° | 120.0° |
C4 | C5 | C6 | O6 | 124.8° | 179.9° |
C4 | C5 | C6 | H61 | 0.5° | 60.1° |
C4 | C5 | C6 | H62 | 109.9° | 59.8° |
C5 | C4 | O4 | S | 125.0° | 119.9° |
O4 | C4 | C5 | C6 | 59.4° | 61.5° |
O4 | C4 | C5 | O5 | 61.4° | 58.7° |
O4 | C4 | C5 | H5 | 177.8° | 178.7° |
C4 | O4 | S | O1S | 178.1° | 176.7° |
C4 | O4 | S | O2S | 61.6° | 41.9° |
C4 | O4 | S | O3S | 58.4° | 70.8° |
H4 | C4 | C5 | C6 | 59.9° | 58.8° |
H4 | C4 | C5 | O5 | 179.4° | 178.9° |
H4 | C4 | C5 | H5 | 58.5° | 61.1° |
H4 | C4 | O4 | S | 5.3° | 0.3° |
C6 | C5 | O5 | H5 | 118.7° | 119.9° |
C5 | C6 | O6 | H61 | 125.3° | 120.0° |
C5 | C6 | O6 | H62 | 125.3° | 120.0° |
C5 | C6 | H61 | H62 | 117.4° | 119.9° |
C5 | C6 | O6 | HO6 | 180.0° | 180.0° |
O5 | C5 | C6 | O6 | 113.2° | 59.8° |
O5 | C5 | C6 | H61 | 121.5° | 60.2° |
O5 | C5 | C6 | H62 | 12.1° | 179.9° |
H5 | C5 | C6 | O6 | 7.8° | 60.0° |
H5 | C5 | C6 | H61 | 117.5° | 179.9° |
H5 | C5 | C6 | H62 | 133.1° | 60.0° |
O6 | C6 | H61 | H62 | 117.4° | 120.0° |
H61 | C6 | O6 | HO6 | 54.7° | 60.0° |
H62 | C6 | O6 | HO6 | 54.7° | 60.0° |
O4 | S | O1S | O2S | 114.8° | 123.2° |
O4 | S | O1S | O3S | 114.4° | 113.7° |
O4 | S | O2S | O3S | 114.5° | 113.8° |
O4 | S | O3S | HOS3 | 180.0° | 179.9° |
O1S | S | O2S | O3S | 130.7° | 123.1° |
O1S | S | O3S | HOS3 | 65.4° | 67.4° |
O2S | S | O3S | HOS3 | 65.4° | 67.4° |