IDX
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | O5 | sing | 1.43Å | 1.43Å | |
C1 | O1 | sing | 1.43Å | 1.43Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C2 | C1 | sing | 1.53Å | 1.52Å | |
C2 | O2 | sing | 1.43Å | 1.44Å | |
C2 | H2 | sing | 1.09Å | 1.10Å | |
C3 | C2 | sing | 1.53Å | 1.53Å | |
C3 | C4 | sing | 1.53Å | 1.53Å | |
C3 | H3 | sing | 1.09Å | 1.10Å | |
C4 | C5 | sing | 1.53Å | 1.52Å | |
C4 | O4 | sing | 1.43Å | 1.43Å | |
C4 | H4 | sing | 1.09Å | 1.10Å | |
C5 | C6 | sing | 1.51Å | 1.52Å | |
C5 | O5 | sing | 1.43Å | 1.43Å | |
C5 | H5 | sing | 1.09Å | 1.10Å | |
C6 | O6B | sing | 1.34Å | 1.25Å | |
O2 | S | sing | 1.52Å | 1.78Å | |
O3 | C3 | sing | 1.43Å | 1.41Å | |
O3 | HO3 | sing | 0.97Å | 0.95Å | |
O6B | HO6B | sing | 0.97Å | 0.95Å | |
O6A | C6 | doub | 1.21Å | 1.25Å | |
S | O1S | doub | 1.42Å | 1.48Å | |
S | O2S | sing | 1.52Å | 1.48Å | |
O2S | HO2S | sing | 0.97Å | 0.95Å | |
O3S | S | doub | 1.42Å | 1.48Å | |
O1 | HO1 | sing | 0.97Å | 0.95Å | |
O4 | HO4 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O5 | C1 | O1 | 109.6° | 109.5° |
O5 | C1 | H1 | 109.7° | 109.4° |
O5 | C1 | C2 | 109.0° | 109.4° |
C1 | O5 | C5 | 114.9° | 114.1° |
O1 | C1 | H1 | 109.2° | 109.5° |
O1 | C1 | C2 | 109.6° | 109.5° |
C1 | O1 | HO1 | 109.5° | 114.0° |
H1 | C1 | C2 | 109.7° | 109.5° |
C1 | C2 | O2 | 109.7° | 109.5° |
C1 | C2 | H2 | 110.0° | 109.5° |
C1 | C2 | C3 | 108.7° | 109.1° |
O2 | C2 | H2 | 108.8° | 109.5° |
O2 | C2 | C3 | 109.9° | 109.5° |
C2 | O2 | S | 121.6° | 114.0° |
H2 | C2 | C3 | 109.8° | 109.5° |
C2 | C3 | C4 | 109.6° | 109.0° |
C2 | C3 | H3 | 109.0° | 109.5° |
C2 | C3 | O3 | 110.6° | 109.6° |
C4 | C3 | H3 | 109.0° | 109.6° |
C3 | C4 | C5 | 109.0° | 109.2° |
C3 | C4 | O4 | 109.6° | 109.5° |
C3 | C4 | H4 | 109.8° | 109.5° |
C4 | C3 | O3 | 110.6° | 109.5° |
H3 | C3 | O3 | 108.0° | 109.6° |
C5 | C4 | O4 | 109.6° | 109.5° |
C5 | C4 | H4 | 109.7° | 109.5° |
C4 | C5 | C6 | 108.4° | 109.5° |
C4 | C5 | O5 | 109.1° | 109.4° |
C4 | C5 | H5 | 109.5° | 109.5° |
O4 | C4 | H4 | 109.1° | 109.5° |
C4 | O4 | HO4 | 109.5° | 114.0° |
C6 | C5 | O5 | 106.6° | 109.5° |
C6 | C5 | H5 | 111.9° | 109.5° |
C5 | C6 | O6B | 118.6° | 120.0° |
C5 | C6 | O6A | 118.8° | 120.0° |
O5 | C5 | H5 | 111.2° | 109.5° |
C6 | O6B | HO6B | 109.5° | 117.0° |
O6B | C6 | O6A | 122.6° | 120.0° |
O2 | S | O1S | 109.8° | 106.4° |
O2 | S | O2S | 109.9° | 107.2° |
O2 | S | O3S | 109.4° | 106.4° |
C3 | O3 | HO3 | 109.5° | 114.0° |
O1S | S | O2S | 109.2° | 106.4° |
O1S | S | O3S | 109.2° | 123.2° |
S | O2S | HO2S | 109.5° | 114.0° |
O2S | S | O3S | 109.3° | 106.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O5 | C1 | O1 | H1 | 120.2° | 120.0° |
O5 | C1 | O1 | C2 | 119.6° | 120.0° |
O5 | C1 | H1 | C2 | 119.8° | 119.9° |
O5 | C1 | C2 | O2 | 54.0° | 177.6° |
O5 | C1 | C2 | H2 | 173.6° | 62.3° |
O5 | C1 | C2 | C3 | 66.1° | 57.6° |
C1 | O5 | C5 | C4 | 46.7° | 61.2° |
C1 | O5 | C5 | C6 | 163.6° | 178.9° |
C1 | O5 | C5 | H5 | 74.2° | 58.8° |
O5 | C1 | O1 | HO1 | 164.8° | 60.0° |
O1 | C1 | H1 | C2 | 120.1° | 120.1° |
O1 | C1 | C2 | O2 | 66.0° | 57.6° |
O1 | C1 | C2 | H2 | 53.7° | 177.7° |
O1 | C1 | C2 | C3 | 173.9° | 62.4° |
O1 | C1 | O5 | C5 | 137.4° | 58.8° |
H1 | C1 | C2 | O2 | 174.2° | 62.5° |
H1 | C1 | C2 | H2 | 66.2° | 57.6° |
H1 | C1 | C2 | C3 | 54.1° | 177.6° |
H1 | C1 | O5 | C5 | 102.7° | 178.8° |
H1 | C1 | O1 | HO1 | 44.6° | 60.0° |
C1 | C2 | O2 | H2 | 120.4° | 120.2° |
C1 | C2 | O2 | C3 | 119.4° | 119.7° |
C1 | C2 | H2 | C3 | 119.6° | 119.7° |
C1 | C2 | C3 | C4 | 45.3° | 57.0° |
C1 | C2 | C3 | H3 | 73.9° | 176.9° |
C2 | C1 | O5 | C5 | 17.5° | 61.2° |
C1 | C2 | O2 | S | 57.5° | 95.0° |
C1 | C2 | C3 | O3 | 167.5° | 62.9° |
C2 | C1 | O1 | HO1 | 75.6° | 180.0° |
O2 | C2 | H2 | C3 | 120.3° | 120.2° |
O2 | C2 | C3 | C4 | 74.7° | 176.9° |
O2 | C2 | C3 | H3 | 166.1° | 63.2° |
O2 | C2 | C3 | O3 | 47.5° | 57.0° |
C2 | O2 | S | O1S | 134.8° | 38.5° |
C2 | O2 | S | O2S | 14.7° | 75.0° |
C2 | O2 | S | O3S | 105.3° | 171.5° |
H2 | C2 | C3 | C4 | 165.7° | 62.9° |
H2 | C2 | C3 | H3 | 46.5° | 57.0° |
H2 | C2 | O2 | S | 62.9° | 25.1° |
H2 | C2 | C3 | O3 | 72.1° | 177.2° |
C2 | C3 | C4 | H3 | 119.2° | 119.9° |
C2 | C3 | C4 | O3 | 122.2° | 119.9° |
C2 | C3 | H3 | O3 | 120.2° | 120.2° |
C2 | C3 | C4 | C5 | 16.5° | 57.0° |
C2 | C3 | C4 | O4 | 103.4° | 63.0° |
C2 | C3 | C4 | H4 | 136.7° | 176.9° |
C3 | C2 | O2 | S | 176.9° | 145.3° |
C2 | C3 | O3 | HO3 | 167.9° | 180.0° |
C4 | C3 | H3 | O3 | 120.2° | 120.2° |
C3 | C4 | C5 | O4 | 119.9° | 120.0° |
C3 | C4 | C5 | H4 | 120.2° | 119.9° |
C3 | C4 | O4 | H4 | 120.2° | 120.1° |
C3 | C4 | C5 | C6 | 179.0° | 177.6° |
C3 | C4 | C5 | O5 | 65.3° | 57.6° |
C3 | C4 | C5 | H5 | 56.6° | 62.4° |
C4 | C3 | O3 | HO3 | 70.5° | 60.5° |
C3 | C4 | O4 | HO4 | 98.8° | 180.0° |
H3 | C3 | C4 | C5 | 135.8° | 176.9° |
H3 | C3 | C4 | O4 | 15.8° | 56.9° |
H3 | C3 | C4 | H4 | 104.0° | 63.2° |
H3 | C3 | O3 | HO3 | 48.7° | 59.7° |
C5 | C4 | O4 | H4 | 120.2° | 120.1° |
C4 | C5 | C6 | O5 | 117.3° | 119.9° |
C4 | C5 | C6 | H5 | 120.9° | 120.0° |
C4 | C5 | O5 | H5 | 120.9° | 120.0° |
C4 | C5 | C6 | O6B | 120.9° | 65.0° |
C5 | C4 | C3 | O3 | 105.7° | 62.9° |
C4 | C5 | C6 | O6A | 58.3° | 114.9° |
C5 | C4 | O4 | HO4 | 20.8° | 60.2° |
O4 | C4 | C5 | C6 | 61.1° | 57.6° |
O4 | C4 | C5 | O5 | 54.6° | 62.3° |
O4 | C4 | C5 | H5 | 176.6° | 177.7° |
O4 | C4 | C3 | O3 | 134.4° | 177.2° |
H4 | C4 | C5 | C6 | 58.7° | 62.5° |
H4 | C4 | C5 | O5 | 174.4° | 177.5° |
H4 | C4 | C5 | H5 | 63.6° | 57.6° |
H4 | C4 | C3 | O3 | 14.5° | 57.0° |
H4 | C4 | O4 | HO4 | 141.0° | 59.9° |
C6 | C5 | O5 | H5 | 122.2° | 120.1° |
C5 | C6 | O6B | O6A | 179.2° | 180.0° |
C5 | C6 | O6B | HO6B | 179.2° | 180.0° |
O5 | C5 | C6 | O6B | 3.6° | 175.1° |
O5 | C5 | C6 | O6A | 175.6° | 5.0° |
H5 | C5 | C6 | O6B | 118.2° | 55.0° |
H5 | C5 | C6 | O6A | 62.6° | 125.0° |
O2 | S | O1S | O2S | 120.5° | 114.1° |
O2 | S | O1S | O3S | 120.0° | 123.0° |
O2 | S | O2S | O3S | 120.1° | 113.5° |
O2 | S | O2S | HO2S | 48.8° | 180.0° |
HO6B | O6B | C6 | O6A | 0.0° | 0.1° |
O1S | S | O2S | O3S | 119.5° | 133.0° |
O1S | S | O2S | HO2S | 169.3° | 66.5° |
HO2S | O2S | S | O3S | 71.2° | 66.5° |