SGA
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 | 1.41Å | |
C1 | O5 | sing | 1.43Å | 1.43Å | |
C1 | H1 | sing | 1.09Å | 1.12Å | |
C2 | C3 | sing | 1.53Å | 1.54Å | |
C2 | O2 | sing | 1.43Å | 1.42Å | |
C2 | H2 | sing | 1.09Å | 1.11Å | |
C3 | C4 | sing | 1.53Å | 1.53Å | |
C3 | O3 | sing | 1.43Å | 1.44Å | |
C3 | H3 | sing | 1.09Å | 1.12Å | |
C4 | C5 | sing | 1.53Å | 1.52Å | |
C4 | O4 | sing | 1.43Å | 1.42Å | |
C4 | H4 | sing | 1.09Å | 1.11Å | |
C5 | C6 | sing | 1.53Å | 1.52Å | |
C5 | O5 | sing | 1.43Å | 1.44Å | |
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 | 1.11Å | |
O1 | HO1 | sing | 0.97Å | 0.95Å | |
O2 | HO2 | sing | 0.97Å | 0.95Å | |
O3 | S | sing | 1.52Å | 1.56Å | |
O4 | HO4 | sing | 0.97Å | 0.95Å | |
O6 | HO6 | sing | 0.97Å | 0.95Å | |
S | O1S | doub | 1.42Å | 1.47Å | |
S | O2S | doub | 1.42Å | 1.47Å | |
S | O3S | sing | 1.52Å | 1.48Å | |
O3S | HOS3 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | O1 | 108.7° | 109.4° |
C2 | C1 | O5 | 111.2° | 109.9° |
C2 | C1 | H1 | 109.5° | 109.4° |
C1 | C2 | C3 | 113.6° | 109.0° |
C1 | C2 | O2 | 108.8° | 109.6° |
C1 | C2 | H2 | 106.9° | 109.5° |
O1 | C1 | O5 | 111.4° | 109.5° |
O1 | C1 | H1 | 109.3° | 109.3° |
C1 | O1 | HO1 | 108.6° | 106.9° |
O5 | C1 | H1 | 106.6° | 109.4° |
C1 | O5 | C5 | 114.7° | 107.6° |
C3 | C2 | O2 | 109.1° | 109.6° |
C3 | C2 | H2 | 106.7° | 109.5° |
C2 | C3 | C4 | 111.3° | 108.6° |
C2 | C3 | O3 | 110.4° | 109.6° |
C2 | C3 | H3 | 107.6° | 109.6° |
O2 | C2 | H2 | 111.7° | 109.5° |
C2 | O2 | HO2 | 108.8° | 106.9° |
C4 | C3 | O3 | 109.4° | 109.7° |
C4 | C3 | H3 | 108.6° | 109.7° |
C3 | C4 | C5 | 111.3° | 109.0° |
C3 | C4 | O4 | 110.0° | 109.6° |
C3 | C4 | H4 | 107.6° | 109.6° |
O3 | C3 | H3 | 109.5° | 109.6° |
C3 | O3 | S | 115.8° | 106.8° |
C5 | C4 | O4 | 108.5° | 109.7° |
C5 | C4 | H4 | 109.0° | 109.5° |
C4 | C5 | C6 | 111.2° | 109.4° |
C4 | C5 | O5 | 109.5° | 109.8° |
C4 | C5 | H5 | 107.4° | 109.4° |
O4 | C4 | H4 | 110.4° | 109.5° |
C4 | O4 | HO4 | 110.0° | 106.8° |
C6 | C5 | O5 | 106.6° | 109.3° |
C6 | C5 | H5 | 110.2° | 109.4° |
C5 | C6 | O6 | 111.1° | 109.5° |
C5 | C6 | H61 | 111.6° | 109.5° |
C5 | C6 | H62 | 111.6° | 109.4° |
O5 | C5 | H5 | 111.9° | 109.4° |
O6 | C6 | H61 | 111.6° | 109.5° |
O6 | C6 | H62 | 111.6° | 109.5° |
C6 | O6 | HO6 | 111.1° | 106.8° |
H61 | C6 | H62 | 98.7° | 109.5° |
O3 | S | O1S | 109.2° | 105.8° |
O3 | S | O2S | 107.5° | 105.7° |
O3 | S | O3S | 121.0° | 107.4° |
O1S | S | O2S | 107.6° | 125.3° |
O1S | S | O3S | 107.2° | 105.8° |
O2S | S | O3S | 103.6° | 105.7° |
S | O3S | HOS3 | 121.0° | 106.8° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | O1 | O5 | 122.9° | 120.5° |
C2 | C1 | O1 | H1 | 119.5° | 119.7° |
C2 | C1 | O5 | H1 | 119.3° | 120.1° |
C1 | C2 | C3 | O2 | 121.6° | 120.0° |
C1 | C2 | C3 | H2 | 117.6° | 119.8° |
C1 | C2 | O2 | H2 | 117.9° | 120.1° |
C1 | C2 | C3 | C4 | 44.2° | 53.8° |
C1 | C2 | C3 | O3 | 165.9° | 173.6° |
C1 | C2 | C3 | H3 | 74.6° | 66.1° |
C2 | C1 | O5 | C5 | 56.9° | 67.5° |
C2 | C1 | O1 | HO1 | 180.0° | 179.7° |
C1 | C2 | O2 | HO2 | 180.0° | 59.9° |
O1 | C1 | O5 | H1 | 119.2° | 119.8° |
O1 | C1 | C2 | C3 | 169.8° | 178.6° |
O1 | C1 | C2 | O2 | 68.4° | 58.6° |
O1 | C1 | C2 | H2 | 52.4° | 61.6° |
O1 | C1 | O5 | C5 | 178.3° | 172.4° |
O5 | C1 | C2 | C3 | 46.8° | 61.2° |
O5 | C1 | C2 | O2 | 168.5° | 178.8° |
O5 | C1 | C2 | H2 | 70.6° | 58.7° |
C1 | O5 | C5 | C4 | 62.6° | 67.5° |
C1 | O5 | C5 | C6 | 177.0° | 172.4° |
C1 | O5 | C5 | H5 | 56.4° | 52.5° |
O5 | C1 | O1 | HO1 | 57.1° | 59.8° |
H1 | C1 | C2 | C3 | 70.8° | 58.9° |
H1 | C1 | C2 | O2 | 50.9° | 61.1° |
H1 | C1 | C2 | H2 | 171.8° | 178.7° |
H1 | C1 | O5 | C5 | 62.4° | 52.6° |
H1 | C1 | O1 | HO1 | 60.5° | 60.0° |
C3 | C2 | O2 | H2 | 117.7° | 120.2° |
C2 | C3 | C4 | O3 | 122.3° | 119.8° |
C2 | C3 | C4 | H3 | 118.2° | 119.8° |
C2 | C3 | O3 | H3 | 118.3° | 120.3° |
C2 | C3 | C4 | C5 | 49.3° | 53.8° |
C2 | C3 | C4 | O4 | 71.0° | 66.2° |
C2 | C3 | C4 | H4 | 168.7° | 173.6° |
C3 | C2 | O2 | HO2 | 55.5° | 179.6° |
C2 | C3 | O3 | S | 36.1° | 142.9° |
O2 | C2 | C3 | C4 | 165.8° | 173.7° |
O2 | C2 | C3 | O3 | 72.5° | 66.5° |
O2 | C2 | C3 | H3 | 47.0° | 53.9° |
H2 | C2 | C3 | C4 | 73.4° | 66.1° |
H2 | C2 | C3 | O3 | 48.3° | 53.8° |
H2 | C2 | C3 | H3 | 167.8° | 174.1° |
H2 | C2 | O2 | HO2 | 62.2° | 60.2° |
C4 | C3 | O3 | H3 | 118.9° | 120.5° |
C3 | C4 | C5 | O4 | 121.2° | 120.0° |
C3 | C4 | C5 | H4 | 118.5° | 119.8° |
C3 | C4 | O4 | H4 | 118.6° | 120.2° |
C3 | C4 | C5 | C6 | 174.9° | 178.6° |
C3 | C4 | C5 | O5 | 57.3° | 61.4° |
C3 | C4 | C5 | H5 | 64.4° | 58.7° |
C4 | C3 | O3 | S | 86.7° | 97.9° |
C3 | C4 | O4 | HO4 | 179.9° | 179.9° |
O3 | C3 | C4 | C5 | 171.6° | 173.6° |
O3 | C3 | C4 | O4 | 51.3° | 53.6° |
O3 | C3 | C4 | H4 | 69.0° | 66.6° |
C3 | O3 | S | O1S | 114.2° | 175.3° |
C3 | O3 | S | O2S | 129.4° | 40.5° |
C3 | O3 | S | O3S | 10.9° | 72.0° |
H3 | C3 | C4 | C5 | 68.9° | 66.0° |
H3 | C3 | C4 | O4 | 170.8° | 174.0° |
H3 | C3 | C4 | H4 | 50.5° | 53.9° |
H3 | C3 | O3 | S | 154.4° | 22.6° |
C5 | C4 | O4 | H4 | 119.5° | 120.2° |
C4 | C5 | C6 | O5 | 119.3° | 120.3° |
C4 | C5 | C6 | H5 | 119.0° | 119.9° |
C4 | C5 | O5 | H5 | 119.0° | 120.1° |
C4 | C5 | C6 | O6 | 78.9° | 179.8° |
C4 | C5 | C6 | H61 | 155.8° | 60.1° |
C4 | C5 | C6 | H62 | 46.4° | 59.9° |
C5 | C4 | O4 | HO4 | 58.0° | 60.3° |
O4 | C4 | C5 | C6 | 53.7° | 61.5° |
O4 | C4 | C5 | O5 | 63.9° | 58.6° |
O4 | C4 | C5 | H5 | 174.4° | 178.7° |
H4 | C4 | C5 | C6 | 66.6° | 58.8° |
H4 | C4 | C5 | O5 | 175.8° | 178.8° |
H4 | C4 | C5 | H5 | 54.1° | 61.1° |
H4 | C4 | O4 | HO4 | 61.5° | 59.9° |
C6 | C5 | O5 | H5 | 120.6° | 119.8° |
C5 | C6 | O6 | H61 | 125.3° | 120.1° |
C5 | C6 | O6 | H62 | 125.3° | 119.9° |
C5 | C6 | H61 | H62 | 117.5° | 119.9° |
C5 | C6 | O6 | HO6 | 180.0° | 180.0° |
O5 | C5 | C6 | O6 | 40.5° | 59.8° |
O5 | C5 | C6 | H61 | 84.9° | 60.2° |
O5 | C5 | C6 | H62 | 165.8° | 179.8° |
H5 | C5 | C6 | O6 | 162.1° | 59.9° |
H5 | C5 | C6 | H61 | 36.8° | 180.0° |
H5 | C5 | C6 | H62 | 72.5° | 60.0° |
O6 | C6 | H61 | H62 | 117.5° | 120.0° |
H61 | C6 | O6 | HO6 | 54.8° | 60.0° |
H62 | C6 | O6 | HO6 | 54.6° | 60.0° |
O3 | S | O1S | O2S | 116.4° | 123.2° |
O3 | S | O1S | O3S | 132.7° | 113.8° |
O3 | S | O2S | O3S | 129.2° | 113.7° |
O3 | S | O3S | HOS3 | 179.9° | 180.0° |
O1S | S | O2S | O3S | 113.4° | 123.1° |
O1S | S | O3S | HOS3 | 54.1° | 67.3° |
O2S | S | O3S | HOS3 | 59.5° | 67.4° |