IDU
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O4 | C4 | sing | 1.43Å | 1.45Å | |
O4 | HO4 | sing | 0.97Å | 0.95Å | |
C1 | C2 | sing | 1.53Å | 1.55Å | |
C1 | O5 | sing | 1.43Å | 1.44Å | |
C1 | O1 | sing | 1.43Å | 1.45Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C2 | C3 | sing | 1.53Å | 1.54Å | |
C2 | O2 | sing | 1.43Å | 1.41Å | |
C2 | H2 | sing | 1.09Å | 1.10Å | |
C3 | C4 | sing | 1.53Å | 1.53Å | |
C3 | O3 | sing | 1.43Å | 1.39Å | |
C3 | H3 | sing | 1.09Å | 1.10Å | |
C4 | C5 | sing | 1.53Å | 1.55Å | |
C4 | H4 | sing | 1.09Å | 1.10Å | |
C5 | C6 | sing | 1.51Å | 1.52Å | |
C5 | O5 | sing | 1.43Å | 1.44Å | |
C5 | H5 | sing | 1.09Å | 1.10Å | |
C6 | O61 | doub | 1.21Å | 1.24Å | |
C6 | O6 | sing | 1.34Å | 1.25Å | |
O2 | S | sing | 1.52Å | 1.76Å | |
O3 | HO3 | sing | 0.97Å | 0.95Å | |
S | O1S | doub | 1.42Å | 1.43Å | |
S | O2S | doub | 1.42Å | 1.44Å | |
S | O3S | sing | 1.52Å | 1.44Å | |
O6 | HO6 | sing | 0.97Å | 0.95Å | |
O3S | H9 | sing | 0.97Å | 0.95Å | |
O1 | HO1 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C4 | O4 | HO4 | 109.5° | 114.0° |
O4 | C4 | C3 | 111.6° | 109.6° |
O4 | C4 | C5 | 109.2° | 109.5° |
O4 | C4 | H4 | 108.4° | 109.5° |
C2 | C1 | O5 | 106.1° | 109.4° |
C2 | C1 | O1 | 108.3° | 109.5° |
C2 | C1 | H1 | 113.6° | 109.5° |
C1 | C2 | C3 | 111.3° | 109.1° |
C1 | C2 | O2 | 110.8° | 109.5° |
C1 | C2 | H2 | 107.3° | 109.5° |
O5 | C1 | O1 | 112.6° | 109.5° |
O5 | C1 | H1 | 109.3° | 109.5° |
C1 | O5 | C5 | 119.8° | 114.1° |
O1 | C1 | H1 | 107.1° | 109.5° |
C1 | O1 | HO1 | 109.5° | 114.0° |
C3 | C2 | O2 | 109.3° | 109.5° |
C3 | C2 | H2 | 108.7° | 109.5° |
C2 | C3 | C4 | 109.2° | 109.1° |
C2 | C3 | O3 | 110.6° | 109.6° |
C2 | C3 | H3 | 109.2° | 109.6° |
O2 | C2 | H2 | 109.3° | 109.6° |
C2 | O2 | S | 115.3° | 114.0° |
C4 | C3 | O3 | 110.4° | 109.5° |
C4 | C3 | H3 | 109.4° | 109.5° |
C3 | C4 | C5 | 110.0° | 109.1° |
C3 | C4 | H4 | 107.5° | 109.5° |
O3 | C3 | H3 | 108.0° | 109.6° |
C3 | O3 | HO3 | 109.5° | 114.0° |
C5 | C4 | H4 | 110.1° | 109.6° |
C4 | C5 | C6 | 110.6° | 109.5° |
C4 | C5 | O5 | 122.0° | 109.5° |
C4 | C5 | H5 | 102.3° | 109.5° |
C6 | C5 | O5 | 117.5° | 109.5° |
C6 | C5 | H5 | 109.5° | 109.4° |
C5 | C6 | O61 | 119.1° | 120.0° |
C5 | C6 | O6 | 116.2° | 120.0° |
O5 | C5 | H5 | 91.0° | 109.5° |
O61 | C6 | O6 | 124.2° | 120.0° |
C6 | O6 | HO6 | 109.5° | 117.0° |
O2 | S | O1S | 107.9° | 106.4° |
O2 | S | O2S | 109.4° | 106.4° |
O2 | S | O3S | 106.1° | 107.2° |
O1S | S | O2S | 110.1° | 123.2° |
O1S | S | O3S | 111.0° | 106.4° |
O2S | S | O3S | 112.3° | 106.4° |
S | O3S | H9 | 109.5° | 114.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O4 | C4 | C3 | C2 | 77.3° | 176.9° |
O4 | C4 | C3 | C5 | 121.3° | 119.9° |
O4 | C4 | C3 | H4 | 118.8° | 120.1° |
O4 | C4 | C3 | O3 | 44.6° | 57.0° |
O4 | C4 | C3 | H3 | 163.3° | 63.2° |
O4 | C4 | C5 | H4 | 118.9° | 120.2° |
O4 | C4 | C5 | C6 | 120.3° | 62.5° |
O4 | C4 | C5 | O5 | 95.2° | 177.5° |
O4 | C4 | C5 | H5 | 3.8° | 57.5° |
HO4 | O4 | C4 | C3 | 180.0° | 180.0° |
HO4 | O4 | C4 | C5 | 58.2° | 60.3° |
HO4 | O4 | C4 | H4 | 61.7° | 59.9° |
C2 | C1 | O5 | O1 | 118.3° | 120.0° |
C2 | C1 | O5 | H1 | 122.8° | 120.0° |
C2 | C1 | O1 | H1 | 122.9° | 120.0° |
C1 | C2 | C3 | O2 | 122.7° | 119.9° |
C1 | C2 | C3 | H2 | 118.0° | 119.9° |
C1 | C2 | O2 | H2 | 118.0° | 120.2° |
C1 | C2 | C3 | C4 | 65.9° | 57.0° |
C1 | C2 | C3 | O3 | 172.4° | 62.9° |
C1 | C2 | C3 | H3 | 53.8° | 176.8° |
C2 | C1 | O5 | C5 | 44.0° | 61.2° |
C1 | C2 | O2 | S | 147.7° | 95.0° |
C2 | C1 | O1 | HO1 | 180.0° | 180.0° |
O5 | C1 | O1 | H1 | 120.2° | 120.0° |
O5 | C1 | C2 | C3 | 63.1° | 57.6° |
O5 | C1 | C2 | O2 | 175.0° | 62.3° |
O5 | C1 | C2 | H2 | 55.7° | 177.5° |
C1 | O5 | C5 | C4 | 29.4° | 61.2° |
C1 | O5 | C5 | C6 | 112.8° | 178.9° |
C1 | O5 | C5 | H5 | 134.6° | 58.9° |
O5 | C1 | O1 | HO1 | 63.1° | 60.0° |
O1 | C1 | C2 | C3 | 58.0° | 177.6° |
O1 | C1 | C2 | O2 | 63.9° | 57.7° |
O1 | C1 | C2 | H2 | 176.8° | 62.5° |
O1 | C1 | O5 | C5 | 74.2° | 178.9° |
H1 | C1 | C2 | C3 | 176.8° | 62.4° |
H1 | C1 | C2 | O2 | 54.9° | 177.7° |
H1 | C1 | C2 | H2 | 64.3° | 57.5° |
H1 | C1 | O5 | C5 | 166.8° | 58.8° |
H1 | C1 | O1 | HO1 | 57.1° | 60.0° |
C3 | C2 | O2 | H2 | 118.9° | 120.2° |
C2 | C3 | C4 | O3 | 121.9° | 119.9° |
C2 | C3 | C4 | H3 | 119.5° | 119.9° |
C2 | C3 | O3 | H3 | 119.4° | 120.2° |
C2 | C3 | C4 | C5 | 44.0° | 57.0° |
C2 | C3 | C4 | H4 | 163.9° | 63.0° |
C3 | C2 | O2 | S | 89.2° | 145.3° |
C2 | C3 | O3 | HO3 | 25.3° | 180.0° |
O2 | C2 | C3 | C4 | 171.4° | 62.9° |
O2 | C2 | C3 | O3 | 49.7° | 177.2° |
O2 | C2 | C3 | H3 | 69.0° | 57.0° |
C2 | O2 | S | O1S | 103.9° | 171.5° |
C2 | O2 | S | O2S | 15.8° | 38.5° |
C2 | O2 | S | O3S | 137.1° | 75.0° |
H2 | C2 | C3 | C4 | 52.1° | 176.9° |
H2 | C2 | C3 | O3 | 69.6° | 57.0° |
H2 | C2 | C3 | H3 | 171.7° | 63.3° |
H2 | C2 | O2 | S | 29.7° | 25.1° |
C4 | C3 | O3 | H3 | 119.6° | 120.1° |
C3 | C4 | C5 | H4 | 118.3° | 119.9° |
C3 | C4 | C5 | C6 | 117.0° | 177.6° |
C3 | C4 | C5 | O5 | 27.6° | 57.6° |
C3 | C4 | C5 | H5 | 126.6° | 62.5° |
C4 | C3 | O3 | HO3 | 146.3° | 60.4° |
O3 | C3 | C4 | C5 | 165.9° | 62.9° |
O3 | C3 | C4 | H4 | 74.2° | 177.1° |
H3 | C3 | C4 | C5 | 75.4° | 176.9° |
H3 | C3 | C4 | H4 | 44.5° | 56.9° |
H3 | C3 | O3 | HO3 | 94.1° | 59.7° |
C4 | C5 | C6 | O5 | 146.3° | 120.0° |
C4 | C5 | C6 | H5 | 111.9° | 120.0° |
C4 | C5 | O5 | H5 | 105.1° | 120.1° |
C4 | C5 | C6 | O61 | 65.7° | 115.0° |
C4 | C5 | C6 | O6 | 106.8° | 65.0° |
H4 | C4 | C5 | C6 | 1.4° | 57.7° |
H4 | C4 | C5 | O5 | 145.9° | 62.3° |
H4 | C4 | C5 | H5 | 115.1° | 177.6° |
C6 | C5 | O5 | H5 | 112.6° | 119.9° |
C5 | C6 | O61 | O6 | 171.8° | 180.0° |
C5 | C6 | O6 | HO6 | 172.0° | 180.0° |
O5 | C5 | C6 | O61 | 80.7° | 5.0° |
O5 | C5 | C6 | O6 | 106.9° | 175.1° |
H5 | C5 | C6 | O61 | 177.6° | 125.0° |
H5 | C5 | C6 | O6 | 5.1° | 55.1° |
O61 | C6 | O6 | HO6 | 0.0° | 0.0° |
O2 | S | O1S | O2S | 119.2° | 122.9° |
O2 | S | O1S | O3S | 115.8° | 114.1° |
O2 | S | O2S | O3S | 117.4° | 114.1° |
O2 | S | O3S | H9 | 116.9° | 180.0° |
O1S | S | O2S | O3S | 124.2° | 123.0° |
O1S | S | O3S | H9 | 0.0° | 66.5° |
O2S | S | O3S | H9 | 123.7° | 66.5° |