Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O2 | C2 | sing | 1.43Å | 1.41Å | |
O3 | C3 | sing | 1.43Å | 1.45Å | |
C2 | C3 | sing | 1.53Å | 1.54Å | |
C2 | C1 | sing | 1.53Å | 1.53Å | |
C3 | C4 | sing | 1.53Å | 1.53Å | |
C4 | O4 | sing | 1.43Å | 1.44Å | |
C4 | C5 | sing | 1.53Å | 1.54Å | |
C1 | O5 | sing | 1.43Å | 1.46Å | |
C1 | O1 | sing | 1.43Å | 1.43Å | |
S6 | C6 | sing | 1.81Å | 1.81Å | |
O5 | C5 | sing | 1.43Å | 1.46Å | |
C5 | C6 | sing | 1.53Å | 1.56Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
O1 | HO1 | sing | 0.97Å | 0.95Å | |
C2 | H2 | sing | 1.09Å | 1.10Å | |
O2 | HO2 | sing | 0.97Å | 0.95Å | |
C3 | H3 | sing | 1.09Å | 1.10Å | |
O3 | HO3 | sing | 0.97Å | 0.95Å | |
C4 | H4 | sing | 1.09Å | 1.10Å | |
O4 | HO4 | sing | 0.97Å | 0.95Å | |
C5 | H5 | sing | 1.09Å | 1.10Å | |
C6 | H61 | sing | 1.09Å | 1.10Å | |
C6 | H62 | sing | 1.09Å | 1.10Å | |
S6 | HS6 | sing | 1.34Å | 1.30Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O2 | C2 | C3 | 109.4° | 109.6° |
O2 | C2 | C1 | 108.6° | 109.5° |
O2 | C2 | H2 | 110.2° | 109.5° |
C2 | O2 | HO2 | 109.5° | 114.1° |
O3 | C3 | C2 | 111.7° | 109.5° |
O3 | C3 | C4 | 111.4° | 109.6° |
O3 | C3 | H3 | 108.5° | 109.7° |
C3 | O3 | HO3 | 109.5° | 114.0° |
C3 | C2 | C1 | 111.4° | 109.2° |
C2 | C3 | C4 | 110.2° | 109.0° |
C3 | C2 | H2 | 108.5° | 109.5° |
C2 | C3 | H3 | 107.4° | 109.5° |
C2 | C1 | O5 | 110.8° | 109.4° |
C2 | C1 | O1 | 111.1° | 109.5° |
C2 | C1 | H1 | 108.6° | 109.5° |
C1 | C2 | H2 | 108.7° | 109.5° |
C3 | C4 | O4 | 109.1° | 109.5° |
C3 | C4 | C5 | 110.5° | 109.2° |
C4 | C3 | H3 | 107.5° | 109.5° |
C3 | C4 | H4 | 108.5° | 109.5° |
O4 | C4 | C5 | 110.5° | 109.6° |
O4 | C4 | H4 | 109.7° | 109.6° |
C4 | O4 | HO4 | 109.5° | 114.1° |
C4 | C5 | O5 | 110.6° | 109.4° |
C4 | C5 | C6 | 115.5° | 109.5° |
C5 | C4 | H4 | 108.4° | 109.6° |
C4 | C5 | H5 | 107.9° | 109.5° |
O5 | C1 | O1 | 106.9° | 109.5° |
C1 | O5 | C5 | 114.1° | 114.1° |
O5 | C1 | H1 | 109.5° | 109.5° |
O1 | C1 | H1 | 109.9° | 109.5° |
C1 | O1 | HO1 | 109.5° | 114.0° |
S6 | C6 | C5 | 112.9° | 109.5° |
S6 | C6 | H61 | 108.6° | 109.5° |
S6 | C6 | H62 | 108.6° | 109.5° |
C6 | S6 | HS6 | 102.0° | 103.0° |
O5 | C5 | C6 | 106.2° | 109.4° |
O5 | C5 | H5 | 108.9° | 109.5° |
C6 | C5 | H5 | 107.6° | 109.5° |
C5 | C6 | H61 | 108.6° | 109.5° |
C5 | C6 | H62 | 108.6° | 109.4° |
H61 | C6 | H62 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O2 | C2 | C3 | O3 | 57.5° | 56.9° |
O2 | C2 | C3 | C1 | 120.1° | 119.9° |
O2 | C2 | C3 | H2 | 120.3° | 120.1° |
O2 | C2 | C1 | H2 | 119.9° | 120.2° |
O2 | C2 | C3 | C4 | 66.9° | 63.0° |
O2 | C2 | C1 | O5 | 66.8° | 62.3° |
O2 | C2 | C1 | O1 | 174.5° | 177.7° |
O2 | C2 | C1 | H1 | 53.4° | 57.7° |
O2 | C2 | C3 | H3 | 176.3° | 177.2° |
O3 | C3 | C2 | C4 | 124.4° | 119.9° |
O3 | C3 | C2 | H3 | 118.8° | 120.3° |
O3 | C3 | C2 | C1 | 177.6° | 176.8° |
O3 | C3 | C4 | H3 | 118.7° | 120.3° |
O3 | C3 | C4 | O4 | 59.9° | 63.3° |
O3 | C3 | C4 | C5 | 178.4° | 176.8° |
O3 | C3 | C2 | H2 | 62.8° | 63.3° |
O3 | C3 | C4 | H4 | 59.6° | 56.9° |
C3 | C2 | C1 | H2 | 119.5° | 119.9° |
C2 | C3 | C4 | H3 | 116.7° | 119.8° |
C2 | C3 | C4 | O4 | 175.5° | 176.9° |
C2 | C3 | C4 | C5 | 53.8° | 57.0° |
C3 | C2 | C1 | O5 | 53.7° | 57.6° |
C3 | C2 | C1 | O1 | 64.9° | 62.3° |
C3 | C2 | C1 | H1 | 174.0° | 177.6° |
C3 | C2 | O2 | HO2 | 180.0° | 180.0° |
C2 | C3 | O3 | HO3 | 180.0° | 60.1° |
C2 | C3 | C4 | H4 | 65.0° | 63.0° |
C1 | C2 | C3 | C4 | 53.2° | 57.0° |
C2 | C1 | O5 | O1 | 121.2° | 120.0° |
C2 | C1 | O5 | H1 | 119.7° | 120.0° |
C2 | C1 | O1 | H1 | 120.2° | 120.1° |
C2 | C1 | O5 | C5 | 57.1° | 61.1° |
C2 | C1 | O1 | HO1 | 180.0° | 179.9° |
C1 | C2 | O2 | HO2 | 58.2° | 60.3° |
C1 | C2 | C3 | H3 | 63.6° | 62.9° |
C3 | C4 | O4 | C5 | 121.7° | 119.7° |
C3 | C4 | O4 | H4 | 118.8° | 120.1° |
C3 | C4 | C5 | H4 | 118.9° | 119.9° |
C3 | C4 | C5 | O5 | 55.8° | 57.6° |
C3 | C4 | C5 | C6 | 176.3° | 177.6° |
C4 | C3 | C2 | H2 | 172.8° | 176.9° |
C4 | C3 | O3 | HO3 | 56.3° | 179.6° |
C3 | C4 | O4 | HO4 | 180.0° | 60.0° |
C3 | C4 | C5 | H5 | 63.2° | 62.4° |
O4 | C4 | C5 | H4 | 120.3° | 120.2° |
O4 | C4 | C5 | O5 | 176.6° | 177.5° |
O4 | C4 | C5 | C6 | 62.8° | 62.5° |
O4 | C4 | C3 | H3 | 58.8° | 57.1° |
O4 | C4 | C5 | H5 | 57.7° | 57.5° |
C4 | C5 | O5 | C1 | 58.1° | 61.2° |
C4 | C5 | C6 | S6 | 59.5° | 175.0° |
C4 | C5 | O5 | C6 | 126.0° | 120.0° |
C4 | C5 | O5 | H5 | 118.4° | 120.0° |
C4 | C5 | C6 | H5 | 120.5° | 120.0° |
C5 | C4 | C3 | H3 | 62.9° | 62.9° |
C5 | C4 | O4 | HO4 | 58.3° | 179.7° |
C4 | C5 | C6 | H61 | 61.0° | 54.9° |
C4 | C5 | C6 | H62 | 180.0° | 65.0° |
O5 | C1 | O1 | H1 | 118.8° | 120.0° |
C1 | O5 | C5 | C6 | 175.9° | 178.8° |
O5 | C1 | O1 | HO1 | 59.0° | 60.0° |
O5 | C1 | C2 | H2 | 173.2° | 177.5° |
C1 | O5 | C5 | H5 | 60.2° | 58.9° |
O1 | C1 | O5 | C5 | 64.1° | 58.8° |
O1 | C1 | C2 | H2 | 54.6° | 57.5° |
S6 | C6 | C5 | O5 | 63.5° | 65.0° |
S6 | C6 | C5 | H61 | 120.5° | 120.1° |
S6 | C6 | C5 | H62 | 120.5° | 120.0° |
S6 | C6 | C5 | H5 | 180.0° | 55.0° |
S6 | C6 | H61 | H62 | 118.5° | 120.0° |
O5 | C5 | C6 | H5 | 116.5° | 120.0° |
C5 | O5 | C1 | H1 | 176.8° | 178.8° |
O5 | C5 | C4 | H4 | 63.1° | 62.3° |
O5 | C5 | C6 | H61 | 176.0° | 174.9° |
O5 | C5 | C6 | H62 | 57.1° | 55.0° |
C6 | C5 | C4 | H4 | 57.5° | 57.7° |
C5 | C6 | H61 | H62 | 118.4° | 119.9° |
C5 | C6 | S6 | HS6 | 180.0° | 180.0° |
H1 | C1 | O1 | HO1 | 59.8° | 60.0° |
H1 | C1 | C2 | H2 | 66.5° | 62.5° |
H2 | C2 | O2 | HO2 | 60.7° | 59.9° |
H2 | C2 | C3 | H3 | 56.0° | 57.1° |
H3 | C3 | O3 | HO3 | 61.9° | 60.2° |
H3 | C3 | C4 | H4 | 178.3° | 177.2° |
H4 | C4 | O4 | HO4 | 61.2° | 60.1° |
H4 | C4 | C5 | H5 | 177.9° | 177.7° |
H5 | C5 | C6 | H61 | 59.5° | 65.1° |
H5 | C5 | C6 | H62 | 59.4° | 175.0° |
H61 | C6 | S6 | HS6 | 59.5° | 60.0° |
H62 | C6 | S6 | HS6 | 59.5° | 60.0° |