Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | sing | 1.53Å | 1.51Å | |
C1 | O1 | sing | 1.43Å | 116.09Å | |
C1 | O5 | sing | 1.42Å | 1.41Å | |
C1 | H1 | sing | 1.10Å | 1.10Å | |
C2 | C3 | sing | 1.53Å | 1.52Å | |
C2 | O2 | sing | 1.43Å | 1.43Å | |
C2 | H2 | sing | 1.10Å | 1.10Å | |
C3 | C4 | sing | 1.54Å | 1.52Å | |
C3 | O3 | sing | 1.43Å | 1.43Å | |
C3 | H3 | sing | 1.10Å | 1.10Å | |
C4 | C5 | sing | 1.54Å | 1.56Å | |
C4 | S4 | sing | 1.83Å | 1.87Å | |
C4 | H4 | sing | 1.10Å | 1.10Å | |
C5 | C6 | sing | 1.53Å | 1.54Å | |
C5 | O5 | sing | 1.43Å | 1.43Å | |
C5 | H5 | sing | 1.10Å | 1.10Å | |
C6 | O6 | sing | 1.41Å | 1.42Å | |
C6 | H61 | sing | 1.09Å | 1.10Å | |
C6 | H62 | sing | 1.09Å | 1.10Å | |
O1 | HO1 | sing | 0.97Å | 0.95Å | |
O2 | HO2 | sing | 0.97Å | 0.95Å | |
O3 | HO3 | sing | 0.97Å | 0.95Å | |
S4 | HS4 | sing | 1.34Å | 1.30Å | |
O6 | HO6 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | O1 | 28.8° | 107.9° |
C2 | C1 | O5 | 110.0° | 110.0° |
C2 | C1 | H1 | 160.0° | 111.9° |
C1 | C2 | C3 | 111.1° | 111.5° |
C1 | C2 | O2 | 109.1° | 109.5° |
C1 | C2 | H2 | 108.7° | 110.3° |
O1 | C1 | O5 | 134.5° | 109.8° |
O1 | C1 | H1 | 136.0° | 106.9° |
C1 | O1 | HO1 | 28.8° | 106.5° |
O5 | C1 | H1 | 88.5° | 110.2° |
C1 | O5 | C5 | 112.1° | 112.9° |
C3 | C2 | O2 | 109.6° | 109.1° |
C3 | C2 | H2 | 108.2° | 109.9° |
C2 | C3 | C4 | 112.7° | 111.0° |
C2 | C3 | O3 | 109.8° | 108.3° |
C2 | C3 | H3 | 106.6° | 109.4° |
O2 | C2 | H2 | 110.2° | 106.4° |
C2 | O2 | HO2 | 109.5° | 106.3° |
C4 | C3 | O3 | 108.3° | 109.3° |
C4 | C3 | H3 | 108.2° | 111.5° |
C3 | C4 | C5 | 112.1° | 110.9° |
C3 | C4 | S4 | 108.4° | 109.4° |
C3 | C4 | H4 | 108.9° | 108.6° |
O3 | C3 | H3 | 111.3° | 107.1° |
C3 | O3 | HO3 | 109.5° | 106.3° |
C5 | C4 | S4 | 110.5° | 111.5° |
C5 | C4 | H4 | 106.6° | 109.6° |
C4 | C5 | C6 | 113.0° | 113.3° |
C4 | C5 | O5 | 110.6° | 109.5° |
C4 | C5 | H5 | 105.4° | 111.2° |
S4 | C4 | H4 | 110.4° | 106.7° |
C4 | S4 | HS4 | 109.5° | 95.3° |
C6 | C5 | O5 | 107.0° | 106.0° |
C6 | C5 | H5 | 109.2° | 108.3° |
C5 | C6 | O6 | 112.2° | 108.5° |
C5 | C6 | H61 | 108.0° | 109.9° |
C5 | C6 | H62 | 108.6° | 109.8° |
O5 | C5 | H5 | 111.7° | 108.3° |
O6 | C6 | H61 | 108.0° | 109.4° |
O6 | C6 | H62 | 108.5° | 109.4° |
C6 | O6 | HO6 | 109.5° | 107.1° |
H61 | C6 | H62 | 111.6° | 109.8° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | O1 | O5 | 37.7° | 119.9° |
C2 | C1 | O1 | H1 | 157.4° | 120.5° |
C2 | C1 | O5 | H1 | 172.1° | 123.9° |
C1 | C2 | C3 | O2 | 120.6° | 121.1° |
C1 | C2 | C3 | H2 | 119.2° | 122.6° |
C1 | C2 | O2 | H2 | 119.3° | 119.2° |
C1 | C2 | C3 | C4 | 47.1° | 49.0° |
C1 | C2 | C3 | O3 | 167.8° | 169.1° |
C1 | C2 | C3 | H3 | 71.5° | 74.5° |
C2 | C1 | O5 | C5 | 66.1° | 63.1° |
C2 | C1 | O1 | HO1 | 180.0° | 133.2° |
C1 | C2 | O2 | HO2 | 113.8° | 33.2° |
O1 | C1 | O5 | H1 | 169.6° | 117.5° |
O1 | C1 | C2 | C3 | 150.2° | 174.6° |
O1 | C1 | C2 | O2 | 29.3° | 64.5° |
O1 | C1 | C2 | H2 | 90.9° | 52.2° |
O1 | C1 | O5 | C5 | 84.3° | 178.2° |
O5 | C1 | C2 | C3 | 57.5° | 54.8° |
O5 | C1 | C2 | O2 | 178.4° | 175.7° |
O5 | C1 | C2 | H2 | 61.4° | 67.5° |
C1 | O5 | C5 | C4 | 61.3° | 63.3° |
C1 | O5 | C5 | C6 | 175.2° | 174.1° |
C1 | O5 | C5 | H5 | 55.8° | 58.1° |
O5 | C1 | O1 | HO1 | 142.2° | 13.3° |
H1 | C1 | C2 | C3 | 98.9° | 68.1° |
H1 | C1 | C2 | O2 | 21.9° | 52.9° |
H1 | C1 | C2 | H2 | 142.2° | 169.6° |
H1 | C1 | O5 | C5 | 106.1° | 60.7° |
H1 | C1 | O1 | HO1 | 22.7° | 106.2° |
C3 | C2 | O2 | H2 | 119.0° | 118.5° |
C2 | C3 | C4 | O3 | 121.6° | 119.5° |
C2 | C3 | C4 | H3 | 117.7° | 122.3° |
C2 | C3 | O3 | H3 | 117.8° | 117.9° |
C2 | C3 | C4 | C5 | 43.0° | 49.2° |
C2 | C3 | C4 | S4 | 165.2° | 172.6° |
C2 | C3 | C4 | H4 | 74.7° | 71.3° |
C3 | C2 | O2 | HO2 | 8.0° | 155.5° |
C2 | C3 | O3 | HO3 | 22.6° | 80.2° |
O2 | C2 | C3 | C4 | 167.6° | 170.2° |
O2 | C2 | C3 | O3 | 71.6° | 69.8° |
O2 | C2 | C3 | H3 | 49.0° | 46.7° |
H2 | C2 | C3 | C4 | 72.2° | 73.6° |
H2 | C2 | C3 | O3 | 48.6° | 46.5° |
H2 | C2 | C3 | H3 | 169.2° | 162.9° |
H2 | C2 | O2 | HO2 | 126.9° | 86.0° |
C4 | C3 | O3 | H3 | 118.8° | 121.0° |
C3 | C4 | C5 | S4 | 121.0° | 122.2° |
C3 | C4 | C5 | H4 | 119.0° | 119.9° |
C3 | C4 | S4 | H4 | 119.1° | 117.4° |
C3 | C4 | C5 | C6 | 168.8° | 173.2° |
C3 | C4 | C5 | O5 | 48.8° | 55.1° |
C3 | C4 | C5 | H5 | 72.1° | 64.5° |
C4 | C3 | O3 | HO3 | 146.1° | 40.9° |
C3 | C4 | S4 | HS4 | 173.4° | 52.8° |
O3 | C3 | C4 | C5 | 164.6° | 168.7° |
O3 | C3 | C4 | S4 | 73.2° | 68.0° |
O3 | C3 | C4 | H4 | 46.9° | 48.2° |
H3 | C3 | C4 | C5 | 74.7° | 73.1° |
H3 | C3 | C4 | S4 | 47.5° | 50.3° |
H3 | C3 | C4 | H4 | 167.6° | 166.4° |
H3 | C3 | O3 | HO3 | 95.2° | 161.9° |
C5 | C4 | S4 | H4 | 117.7° | 119.6° |
C4 | C5 | C6 | O5 | 122.0° | 120.1° |
C4 | C5 | C6 | H5 | 117.0° | 123.9° |
C4 | C5 | O5 | H5 | 117.1° | 121.4° |
C4 | C5 | C6 | O6 | 164.2° | 179.5° |
C4 | C5 | C6 | H61 | 45.3° | 59.9° |
C4 | C5 | C6 | H62 | 75.8° | 60.9° |
C5 | C4 | S4 | HS4 | 63.5° | 175.9° |
S4 | C4 | C5 | C6 | 70.3° | 64.6° |
S4 | C4 | C5 | O5 | 169.8° | 177.3° |
S4 | C4 | C5 | H5 | 48.9° | 57.7° |
H4 | C4 | C5 | C6 | 49.8° | 53.3° |
H4 | C4 | C5 | O5 | 70.2° | 64.8° |
H4 | C4 | C5 | H5 | 168.9° | 175.6° |
H4 | C4 | S4 | HS4 | 54.2° | 64.5° |
C6 | C5 | O5 | H5 | 119.4° | 116.0° |
C5 | C6 | O6 | H61 | 118.8° | 119.9° |
C5 | C6 | O6 | H62 | 120.0° | 119.8° |
C5 | C6 | H61 | H62 | 119.3° | 120.9° |
C5 | C6 | O6 | HO6 | 16.2° | 165.1° |
O5 | C5 | C6 | O6 | 42.2° | 59.4° |
O5 | C5 | C6 | H61 | 76.7° | 60.2° |
O5 | C5 | C6 | H62 | 162.1° | 178.9° |
H5 | C5 | C6 | O6 | 78.8° | 56.6° |
H5 | C5 | C6 | H61 | 162.3° | 176.2° |
H5 | C5 | C6 | H62 | 41.1° | 63.0° |
O6 | C6 | H61 | H62 | 119.2° | 120.1° |
H61 | C6 | O6 | HO6 | 102.6° | 45.3° |
H62 | C6 | O6 | HO6 | 136.2° | 75.1° |