IDS
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 | 1.40Å | |
C1 | O5 | sing | 1.43Å | 1.40Å | |
C1 | H1 | sing | 1.09Å | 1.11Å | |
C2 | C3 | sing | 1.53Å | 1.53Å | |
C2 | O2 | sing | 1.43Å | 1.41Å | |
C2 | H2 | sing | 1.09Å | 1.12Å | |
C3 | C4 | sing | 1.53Å | 1.54Å | |
C3 | O3 | sing | 1.43Å | 1.41Å | |
C3 | H3 | sing | 1.09Å | 1.12Å | |
C4 | C5 | sing | 1.53Å | 1.54Å | |
C4 | O4 | sing | 1.43Å | 1.42Å | |
C4 | H4 | sing | 1.09Å | 1.12Å | |
C5 | C6 | sing | 1.51Å | 1.52Å | |
C5 | O5 | sing | 1.43Å | 1.41Å | |
C5 | H5 | sing | 1.09Å | 1.12Å | |
C6 | O6A | doub | 1.21Å | 1.21Å | |
C6 | O6B | sing | 1.34Å | 1.21Å | |
O1 | HO1 | sing | 0.97Å | 0.95Å | |
O2 | S | sing | 1.52Å | 1.56Å | |
O3 | HO3 | sing | 0.97Å | 0.94Å | |
O4 | HO4 | sing | 0.97Å | 0.95Å | |
O6B | HO6B | sing | 0.97Å | 0.95Å | |
S | O1S | doub | 1.42Å | 1.44Å | |
S | O2S | doub | 1.42Å | 1.43Å | |
S | O3S | sing | 1.52Å | 1.43Å | |
O3S | HOS3 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | O1 | 107.8° | 109.4° |
C2 | C1 | O5 | 112.4° | 109.8° |
C2 | C1 | H1 | 109.7° | 109.5° |
C1 | C2 | C3 | 110.5° | 109.1° |
C1 | C2 | O2 | 108.4° | 109.7° |
C1 | C2 | H2 | 111.4° | 109.5° |
O1 | C1 | O5 | 112.8° | 109.4° |
O1 | C1 | H1 | 108.9° | 109.4° |
C1 | O1 | HO1 | 107.8° | 106.8° |
O5 | C1 | H1 | 105.1° | 109.4° |
C1 | O5 | C5 | 113.4° | 107.6° |
C3 | C2 | O2 | 108.4° | 109.5° |
C3 | C2 | H2 | 108.8° | 109.5° |
C2 | C3 | C4 | 110.7° | 108.6° |
C2 | C3 | O3 | 109.8° | 109.8° |
C2 | C3 | H3 | 109.1° | 109.7° |
O2 | C2 | H2 | 109.2° | 109.5° |
C2 | O2 | S | 128.3° | 106.8° |
C4 | C3 | O3 | 108.9° | 109.6° |
C4 | C3 | H3 | 110.8° | 109.6° |
C3 | C4 | C5 | 110.4° | 109.1° |
C3 | C4 | O4 | 107.8° | 109.6° |
C3 | C4 | H4 | 112.8° | 109.6° |
O3 | C3 | H3 | 107.5° | 109.6° |
C3 | O3 | HO3 | 108.9° | 106.8° |
C5 | C4 | O4 | 108.5° | 109.5° |
C5 | C4 | H4 | 106.7° | 109.6° |
C4 | C5 | C6 | 114.0° | 109.5° |
C4 | C5 | O5 | 109.0° | 109.8° |
C4 | C5 | H5 | 111.3° | 109.4° |
O4 | C4 | H4 | 110.5° | 109.5° |
C4 | O4 | HO4 | 107.9° | 106.8° |
C6 | C5 | O5 | 110.7° | 109.5° |
C6 | C5 | H5 | 104.0° | 109.4° |
C5 | C6 | O6A | 120.6° | 120.0° |
C5 | C6 | O6B | 121.6° | 120.0° |
O5 | C5 | H5 | 107.7° | 109.4° |
O6A | C6 | O6B | 117.8° | 120.0° |
C6 | O6B | HO6B | 121.6° | 120.0° |
O2 | S | O1S | 104.1° | 105.7° |
O2 | S | O2S | 107.7° | 105.7° |
O2 | S | O3S | 105.6° | 107.4° |
O1S | S | O2S | 112.5° | 125.4° |
O1S | S | O3S | 112.7° | 105.8° |
O2S | S | O3S | 113.3° | 105.8° |
S | O3S | HOS3 | 105.7° | 106.8° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | O1 | O5 | 124.7° | 120.3° |
C2 | C1 | O1 | H1 | 119.0° | 119.9° |
C2 | C1 | O5 | H1 | 119.3° | 120.1° |
C1 | C2 | C3 | O2 | 118.7° | 120.0° |
C1 | C2 | C3 | H2 | 122.6° | 119.8° |
C1 | C2 | O2 | H2 | 121.6° | 120.2° |
C1 | C2 | C3 | C4 | 57.1° | 53.7° |
C1 | C2 | C3 | O3 | 177.4° | 66.0° |
C1 | C2 | C3 | H3 | 65.1° | 173.5° |
C2 | C1 | O5 | C5 | 34.5° | 67.5° |
C2 | C1 | O1 | HO1 | 180.0° | 179.9° |
C1 | C2 | O2 | S | 101.9° | 115.6° |
O1 | C1 | O5 | H1 | 118.5° | 119.8° |
O1 | C1 | C2 | C3 | 154.7° | 58.8° |
O1 | C1 | C2 | O2 | 86.7° | 178.7° |
O1 | C1 | C2 | H2 | 33.6° | 61.1° |
O1 | C1 | O5 | C5 | 87.7° | 52.6° |
O5 | C1 | C2 | C3 | 29.7° | 61.3° |
O5 | C1 | C2 | O2 | 148.4° | 58.6° |
O5 | C1 | C2 | H2 | 91.4° | 178.9° |
C1 | O5 | C5 | C4 | 72.1° | 67.5° |
C1 | O5 | C5 | C6 | 161.8° | 172.3° |
C1 | O5 | C5 | H5 | 48.8° | 52.5° |
O5 | C1 | O1 | HO1 | 55.3° | 59.8° |
H1 | C1 | C2 | C3 | 86.9° | 178.7° |
H1 | C1 | C2 | O2 | 31.7° | 61.4° |
H1 | C1 | C2 | H2 | 152.0° | 58.8° |
H1 | C1 | O5 | C5 | 153.8° | 172.4° |
H1 | C1 | O1 | HO1 | 61.0° | 59.9° |
C3 | C2 | O2 | H2 | 118.4° | 120.1° |
C2 | C3 | C4 | O3 | 120.8° | 119.9° |
C2 | C3 | C4 | H3 | 121.2° | 119.8° |
C2 | C3 | O3 | H3 | 118.5° | 120.5° |
C2 | C3 | C4 | C5 | 21.9° | 53.7° |
C2 | C3 | C4 | O4 | 140.2° | 66.2° |
C2 | C3 | C4 | H4 | 97.4° | 173.6° |
C3 | C2 | O2 | S | 138.2° | 124.7° |
C2 | C3 | O3 | HO3 | 71.8° | 179.2° |
O2 | C2 | C3 | C4 | 175.8° | 66.3° |
O2 | C2 | C3 | O3 | 63.9° | 173.9° |
O2 | C2 | C3 | H3 | 53.6° | 53.4° |
C2 | O2 | S | O1S | 168.1° | 177.0° |
C2 | O2 | S | O2S | 48.5° | 42.2° |
C2 | O2 | S | O3S | 72.9° | 70.4° |
H2 | C2 | C3 | C4 | 65.5° | 173.6° |
H2 | C2 | C3 | O3 | 54.8° | 53.8° |
H2 | C2 | C3 | H3 | 172.3° | 66.7° |
H2 | C2 | O2 | S | 19.7° | 4.6° |
C4 | C3 | O3 | H3 | 120.1° | 120.3° |
C3 | C4 | C5 | O4 | 117.9° | 119.9° |
C3 | C4 | C5 | H4 | 122.9° | 119.9° |
C3 | C4 | O4 | H4 | 123.8° | 120.2° |
C3 | C4 | C5 | C6 | 163.1° | 178.7° |
C3 | C4 | C5 | O5 | 38.9° | 61.2° |
C3 | C4 | C5 | H5 | 79.7° | 58.9° |
C4 | C3 | O3 | HO3 | 166.9° | 60.0° |
C3 | C4 | O4 | HO4 | 180.0° | 179.5° |
O3 | C3 | C4 | C5 | 142.7° | 66.2° |
O3 | C3 | C4 | O4 | 99.0° | 173.9° |
O3 | C3 | C4 | H4 | 23.3° | 53.7° |
H3 | C3 | C4 | C5 | 99.3° | 173.5° |
H3 | C3 | C4 | O4 | 19.0° | 53.6° |
H3 | C3 | C4 | H4 | 141.4° | 66.6° |
H3 | C3 | O3 | HO3 | 46.7° | 60.3° |
C5 | C4 | O4 | H4 | 116.7° | 120.2° |
C4 | C5 | C6 | O5 | 123.3° | 120.4° |
C4 | C5 | C6 | H5 | 121.4° | 119.8° |
C4 | C5 | O5 | H5 | 120.9° | 120.0° |
C4 | C5 | C6 | O6A | 40.1° | 120.2° |
C4 | C5 | C6 | O6B | 140.7° | 59.6° |
C5 | C4 | O4 | HO4 | 60.5° | 59.9° |
O4 | C4 | C5 | C6 | 45.2° | 61.4° |
O4 | C4 | C5 | O5 | 79.0° | 58.8° |
O4 | C4 | C5 | H5 | 162.4° | 178.8° |
H4 | C4 | C5 | C6 | 74.0° | 58.7° |
H4 | C4 | C5 | O5 | 161.9° | 178.9° |
H4 | C4 | C5 | H5 | 43.2° | 61.1° |
H4 | C4 | O4 | HO4 | 56.2° | 60.2° |
C6 | C5 | O5 | H5 | 113.0° | 119.8° |
C5 | C6 | O6A | O6B | 179.3° | 179.9° |
C5 | C6 | O6B | HO6B | 179.9° | 179.9° |
O5 | C5 | C6 | O6A | 163.3° | 0.1° |
O5 | C5 | C6 | O6B | 17.4° | 180.0° |
H5 | C5 | C6 | O6A | 81.3° | 119.9° |
H5 | C5 | C6 | O6B | 97.9° | 60.2° |
O6A | C6 | O6B | HO6B | 0.8° | 0.0° |
O2 | S | O1S | O2S | 116.4° | 123.1° |
O2 | S | O1S | O3S | 114.0° | 113.8° |
O2 | S | O2S | O3S | 116.5° | 113.7° |
O2 | S | O3S | HOS3 | 180.0° | 179.9° |
O1S | S | O2S | O3S | 129.4° | 123.2° |
O1S | S | O3S | HOS3 | 66.9° | 67.4° |
O2S | S | O3S | HOS3 | 62.3° | 67.5° |