DSR
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 | 1.42Å | 1.42Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C2 | C3 | sing | 1.53Å | 1.52Å | |
C2 | H2 | sing | 1.09Å | 1.09Å | |
C2 | H22 | sing | 1.09Å | 1.08Å | |
C3 | C4 | sing | 1.53Å | 1.55Å | |
C3 | O3 | sing | 1.43Å | 1.41Å | |
C3 | H3 | sing | 1.09Å | 1.09Å | |
C4 | C5 | sing | 1.53Å | 1.54Å | |
C4 | S4 | sing | 1.81Å | 1.83Å | |
C4 | H4 | sing | 1.09Å | 1.09Å | |
C5 | C6 | sing | 1.53Å | 1.53Å | |
C5 | O5 | sing | 1.43Å | 1.42Å | |
C5 | H5 | sing | 1.09Å | 1.09Å | |
C6 | H61 | sing | 1.09Å | 1.09Å | |
C6 | H62 | sing | 1.09Å | 1.09Å | |
C6 | H63 | sing | 1.09Å | 1.09Å | |
O1 | HO1 | sing | 0.97Å | 0.95Å | |
O3 | HO3 | sing | 0.97Å | 0.96Å | |
S4 | H4S | sing | 1.34Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | O1 | 109.8° | 109.3° |
C2 | C1 | O5 | 109.6° | 109.8° |
C2 | C1 | H1 | 112.3° | 109.4° |
C1 | C2 | C3 | 109.5° | 109.0° |
C1 | C2 | H2 | 112.9° | 109.5° |
C1 | C2 | H22 | 112.3° | 109.5° |
O1 | C1 | O5 | 103.8° | 109.5° |
O1 | C1 | H1 | 112.0° | 109.3° |
C1 | O1 | HO1 | 109.8° | 106.8° |
O5 | C1 | H1 | 109.0° | 109.4° |
C1 | O5 | C5 | 114.6° | 107.7° |
C3 | C2 | H2 | 109.8° | 109.5° |
C3 | C2 | H22 | 109.3° | 109.6° |
C2 | C3 | C4 | 112.4° | 108.6° |
C2 | C3 | O3 | 102.3° | 109.6° |
C2 | C3 | H3 | 106.8° | 109.6° |
H2 | C2 | H22 | 102.9° | 109.6° |
C4 | C3 | O3 | 109.7° | 109.8° |
C4 | C3 | H3 | 111.9° | 109.6° |
C3 | C4 | C5 | 109.0° | 109.0° |
C3 | C4 | S4 | 112.4° | 109.6° |
C3 | C4 | H4 | 106.5° | 109.6° |
O3 | C3 | H3 | 113.4° | 109.6° |
C3 | O3 | HO3 | 112.5° | 106.8° |
C5 | C4 | S4 | 114.3° | 109.5° |
C5 | C4 | H4 | 107.8° | 109.6° |
C4 | C5 | C6 | 113.1° | 109.4° |
C4 | C5 | O5 | 107.7° | 109.8° |
C4 | C5 | H5 | 110.5° | 109.4° |
S4 | C4 | H4 | 106.4° | 109.6° |
C4 | S4 | H4S | 112.4° | 99.9° |
C6 | C5 | O5 | 107.9° | 109.5° |
C6 | C5 | H5 | 108.9° | 109.4° |
C5 | C6 | H61 | 111.5° | 109.5° |
C5 | C6 | H62 | 111.7° | 109.5° |
C5 | C6 | H63 | 110.1° | 109.5° |
O5 | C5 | H5 | 108.7° | 109.4° |
H61 | C6 | H62 | 108.1° | 109.5° |
H61 | C6 | H63 | 107.7° | 109.4° |
H62 | C6 | H63 | 107.6° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | O1 | O5 | 117.1° | 120.4° |
C2 | C1 | O1 | H1 | 125.5° | 119.8° |
C2 | C1 | O5 | H1 | 123.3° | 120.1° |
C1 | C2 | C3 | H2 | 124.4° | 119.8° |
C1 | C2 | C3 | H22 | 123.4° | 119.8° |
C1 | C2 | H2 | H22 | 121.3° | 120.2° |
C1 | C2 | C3 | C4 | 50.4° | 53.8° |
C1 | C2 | C3 | O3 | 67.2° | 66.2° |
C1 | C2 | C3 | H3 | 173.4° | 173.5° |
C2 | C1 | O5 | C5 | 64.3° | 67.5° |
C2 | C1 | O1 | HO1 | 180.0° | 179.7° |
O1 | C1 | O5 | H1 | 119.5° | 119.8° |
O1 | C1 | C2 | C3 | 166.9° | 178.6° |
O1 | C1 | C2 | H2 | 70.5° | 58.7° |
O1 | C1 | C2 | H22 | 45.3° | 61.5° |
O1 | C1 | O5 | C5 | 178.5° | 172.4° |
O5 | C1 | C2 | C3 | 53.5° | 61.2° |
O5 | C1 | C2 | H2 | 176.1° | 178.9° |
O5 | C1 | C2 | H22 | 68.1° | 58.7° |
C1 | O5 | C5 | C4 | 65.8° | 67.6° |
C1 | O5 | C5 | C6 | 171.9° | 172.3° |
C1 | O5 | C5 | H5 | 53.9° | 52.5° |
O5 | C1 | O1 | HO1 | 62.9° | 59.9° |
H1 | C1 | C2 | C3 | 67.9° | 58.9° |
H1 | C1 | C2 | H2 | 54.7° | 61.0° |
H1 | C1 | C2 | H22 | 170.5° | 178.8° |
H1 | C1 | O5 | C5 | 59.0° | 52.6° |
H1 | C1 | O1 | HO1 | 54.6° | 60.0° |
C3 | C2 | H2 | H22 | 116.3° | 120.3° |
C2 | C3 | C4 | O3 | 113.1° | 119.8° |
C2 | C3 | C4 | H3 | 120.1° | 119.7° |
C2 | C3 | O3 | H3 | 114.6° | 120.3° |
C2 | C3 | C4 | C5 | 52.6° | 53.8° |
C2 | C3 | C4 | S4 | 179.6° | 173.7° |
C2 | C3 | C4 | H4 | 63.5° | 66.1° |
C2 | C3 | O3 | HO3 | 149.1° | 60.1° |
H2 | C2 | C3 | C4 | 174.8° | 173.6° |
H2 | C2 | C3 | O3 | 57.2° | 53.6° |
H2 | C2 | C3 | H3 | 62.1° | 66.7° |
H22 | C2 | C3 | C4 | 73.0° | 66.1° |
H22 | C2 | C3 | O3 | 169.4° | 173.9° |
H22 | C2 | C3 | H3 | 50.0° | 53.6° |
C4 | C3 | O3 | H3 | 125.9° | 120.5° |
C3 | C4 | C5 | S4 | 126.7° | 119.9° |
C3 | C4 | C5 | H4 | 115.2° | 119.9° |
C3 | C4 | S4 | H4 | 116.2° | 120.2° |
C3 | C4 | C5 | C6 | 176.1° | 178.6° |
C3 | C4 | C5 | O5 | 57.0° | 61.3° |
C3 | C4 | C5 | H5 | 61.5° | 58.7° |
C4 | C3 | O3 | HO3 | 91.5° | 179.3° |
C3 | C4 | S4 | H4S | 180.0° | 60.0° |
O3 | C3 | C4 | C5 | 60.5° | 66.0° |
O3 | C3 | C4 | S4 | 67.3° | 53.8° |
O3 | C3 | C4 | H4 | 176.5° | 174.0° |
H3 | C3 | C4 | C5 | 172.7° | 173.5° |
H3 | C3 | C4 | S4 | 59.5° | 66.6° |
H3 | C3 | C4 | H4 | 56.7° | 53.6° |
H3 | C3 | O3 | HO3 | 34.5° | 60.2° |
C5 | C4 | S4 | H4 | 118.9° | 120.2° |
C4 | C5 | C6 | O5 | 118.9° | 120.3° |
C4 | C5 | C6 | H5 | 123.3° | 119.8° |
C4 | C5 | O5 | H5 | 119.7° | 120.0° |
C4 | C5 | C6 | H61 | 173.5° | 179.8° |
C4 | C5 | C6 | H62 | 65.4° | 59.8° |
C4 | C5 | C6 | H63 | 54.1° | 60.2° |
C5 | C4 | S4 | H4S | 55.1° | 179.5° |
S4 | C4 | C5 | C6 | 57.3° | 58.7° |
S4 | C4 | C5 | O5 | 176.3° | 178.8° |
S4 | C4 | C5 | H5 | 65.1° | 61.2° |
H4 | C4 | C5 | C6 | 60.8° | 61.5° |
H4 | C4 | C5 | O5 | 58.2° | 58.6° |
H4 | C4 | C5 | H5 | 176.8° | 178.6° |
H4 | C4 | S4 | H4S | 63.8° | 60.2° |
C6 | C5 | O5 | H5 | 118.0° | 119.9° |
C5 | C6 | H61 | H62 | 123.2° | 120.1° |
C5 | C6 | H61 | H63 | 120.8° | 120.0° |
C5 | C6 | H62 | H63 | 120.9° | 120.1° |
O5 | C5 | C6 | H61 | 54.6° | 59.8° |
O5 | C5 | C6 | H62 | 175.7° | 179.8° |
O5 | C5 | C6 | H63 | 64.8° | 60.1° |
H5 | C5 | C6 | H61 | 63.2° | 60.0° |
H5 | C5 | C6 | H62 | 57.9° | 60.0° |
H5 | C5 | C6 | H63 | 177.4° | 180.0° |
H61 | C6 | H62 | H63 | 116.0° | 119.9° |