SHB
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | sing | 1.53Å | 1.53Å | |
C1 | O5 | sing | 1.43Å | 1.43Å | |
C1 | O1 | sing | 1.43Å | 1.43Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C2 | C3 | sing | 1.53Å | 1.53Å | |
C2 | O2 | sing | 1.43Å | 1.43Å | |
C2 | H2 | sing | 1.09Å | 1.10Å | |
C3 | C4 | sing | 1.53Å | 1.53Å | |
C3 | O3 | sing | 1.43Å | 1.43Å | |
C3 | H3 | sing | 1.09Å | 1.10Å | |
O4 | C4 | sing | 1.43Å | 1.43Å | |
O4 | HO4 | sing | 0.97Å | 0.95Å | |
C5 | C6 | sing | 1.51Å | 1.51Å | |
C5 | O5 | sing | 1.43Å | 1.43Å | |
C5 | C4 | sing | 1.53Å | 1.53Å | |
C5 | H5 | sing | 1.09Å | 1.10Å | |
C6 | O6A | doub | 1.21Å | 1.22Å | |
C6 | O6 | sing | 1.34Å | 1.46Å | |
O6 | CH3 | sing | 1.45Å | 1.43Å | |
CH3 | HH3 | sing | 1.09Å | 1.10Å | |
CH3 | HH3A | sing | 1.09Å | 1.10Å | |
CH3 | HH3B | sing | 1.09Å | 1.10Å | |
C4 | H4 | sing | 1.09Å | 1.10Å | |
O3 | HO3 | sing | 0.97Å | 0.95Å | |
O2 | HO2 | 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) |
C2 | C1 | O5 | 109.8° | 109.4° |
C2 | C1 | O1 | 109.4° | 109.5° |
C2 | C1 | H1 | 109.2° | 109.5° |
C1 | C2 | C3 | 111.5° | 109.1° |
C1 | C2 | O2 | 109.7° | 109.5° |
C1 | C2 | H2 | 108.0° | 109.5° |
O5 | C1 | O1 | 109.4° | 109.5° |
O5 | C1 | H1 | 109.3° | 109.4° |
C1 | O5 | C5 | 113.7° | 114.1° |
O1 | C1 | H1 | 109.7° | 109.5° |
C1 | O1 | HO1 | 109.5° | 114.0° |
C3 | C2 | O2 | 109.8° | 109.5° |
C3 | C2 | H2 | 108.0° | 109.5° |
C2 | C3 | C4 | 112.5° | 109.0° |
C2 | C3 | O3 | 109.8° | 109.5° |
C2 | C3 | H3 | 107.4° | 109.6° |
O2 | C2 | H2 | 109.9° | 109.6° |
C2 | O2 | HO2 | 109.5° | 114.0° |
C4 | C3 | O3 | 110.1° | 109.5° |
C4 | C3 | H3 | 107.1° | 109.6° |
C3 | C4 | O4 | 109.6° | 109.6° |
C3 | C4 | C5 | 110.8° | 109.2° |
C3 | C4 | H4 | 108.6° | 109.5° |
O3 | C3 | H3 | 109.9° | 109.6° |
C3 | O3 | HO3 | 109.5° | 114.0° |
C4 | O4 | HO4 | 109.5° | 114.0° |
O4 | C4 | C5 | 110.0° | 109.5° |
O4 | C4 | H4 | 109.5° | 109.6° |
C6 | C5 | O5 | 110.2° | 109.5° |
C6 | C5 | C4 | 111.5° | 109.5° |
C6 | C5 | H5 | 107.7° | 109.5° |
C5 | C6 | O6A | 119.9° | 120.0° |
C5 | C6 | O6 | 121.1° | 120.0° |
O5 | C5 | C4 | 109.9° | 109.4° |
O5 | C5 | H5 | 109.4° | 109.4° |
C4 | C5 | H5 | 108.0° | 109.5° |
C5 | C4 | H4 | 108.2° | 109.5° |
O6A | C6 | O6 | 119.0° | 120.0° |
C6 | O6 | CH3 | 120.8° | 117.0° |
O6 | CH3 | HH3 | 109.5° | 109.5° |
O6 | CH3 | HH3A | 109.5° | 109.5° |
O6 | CH3 | HH3B | 109.5° | 109.5° |
HH3 | CH3 | HH3A | 109.4° | 109.5° |
HH3 | CH3 | HH3B | 109.5° | 109.4° |
HH3A | CH3 | HH3B | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | O5 | O1 | 120.0° | 120.0° |
C2 | C1 | O5 | H1 | 119.8° | 120.0° |
C2 | C1 | O1 | H1 | 119.8° | 120.1° |
C1 | C2 | C3 | O2 | 121.8° | 119.9° |
C1 | C2 | C3 | H2 | 118.5° | 119.9° |
C1 | C2 | O2 | H2 | 118.6° | 120.2° |
C1 | C2 | C3 | C4 | 47.7° | 57.0° |
C1 | C2 | C3 | O3 | 170.7° | 176.8° |
C1 | C2 | C3 | H3 | 69.9° | 62.9° |
C2 | C1 | O5 | C5 | 62.1° | 61.1° |
C1 | C2 | O2 | HO2 | 8.1° | 60.0° |
C2 | C1 | O1 | HO1 | 18.1° | 180.0° |
O5 | C1 | O1 | H1 | 119.9° | 120.0° |
O5 | C1 | C2 | C3 | 52.9° | 57.6° |
O5 | C1 | C2 | O2 | 174.7° | 177.5° |
O5 | C1 | C2 | H2 | 65.6° | 62.3° |
C1 | O5 | C5 | C6 | 173.8° | 178.9° |
C1 | O5 | C5 | C4 | 62.9° | 61.1° |
C1 | O5 | C5 | H5 | 55.5° | 58.9° |
O5 | C1 | O1 | HO1 | 102.2° | 60.1° |
O1 | C1 | C2 | C3 | 172.9° | 177.6° |
O1 | C1 | C2 | O2 | 65.3° | 62.5° |
O1 | C1 | C2 | H2 | 54.4° | 57.7° |
O1 | C1 | O5 | C5 | 177.8° | 178.9° |
H1 | C1 | C2 | C3 | 67.0° | 62.3° |
H1 | C1 | C2 | O2 | 54.8° | 57.5° |
H1 | C1 | C2 | H2 | 174.5° | 177.8° |
H1 | C1 | O5 | C5 | 57.7° | 58.9° |
H1 | C1 | O1 | HO1 | 137.9° | 59.9° |
C3 | C2 | O2 | H2 | 118.5° | 120.2° |
C2 | C3 | C4 | O3 | 122.8° | 119.8° |
C2 | C3 | C4 | H3 | 117.8° | 120.0° |
C2 | C3 | O3 | H3 | 117.9° | 120.3° |
C2 | C3 | C4 | O4 | 73.7° | 62.9° |
C2 | C3 | C4 | C5 | 48.0° | 57.1° |
C2 | C3 | C4 | H4 | 166.8° | 177.0° |
C2 | C3 | O3 | HO3 | 133.4° | 60.0° |
C3 | C2 | O2 | HO2 | 131.0° | 179.7° |
O2 | C2 | C3 | C4 | 169.4° | 176.9° |
O2 | C2 | C3 | O3 | 67.6° | 63.3° |
O2 | C2 | C3 | H3 | 51.9° | 57.0° |
H2 | C2 | C3 | C4 | 70.8° | 62.9° |
H2 | C2 | C3 | O3 | 52.1° | 56.9° |
H2 | C2 | C3 | H3 | 171.6° | 177.2° |
H2 | C2 | O2 | HO2 | 110.5° | 60.2° |
C4 | C3 | O3 | H3 | 117.7° | 120.2° |
C3 | C4 | O4 | C5 | 122.1° | 119.7° |
C3 | C4 | O4 | H4 | 119.1° | 120.1° |
C3 | C4 | O4 | HO4 | 61.8° | 180.0° |
C3 | C4 | C5 | C6 | 176.5° | 177.6° |
C3 | C4 | C5 | O5 | 54.0° | 57.6° |
C3 | C4 | C5 | H4 | 119.0° | 119.9° |
C3 | C4 | C5 | H5 | 65.3° | 62.3° |
C4 | C3 | O3 | HO3 | 102.2° | 179.5° |
O3 | C3 | C4 | O4 | 49.1° | 56.9° |
O3 | C3 | C4 | C5 | 170.8° | 176.9° |
O3 | C3 | C4 | H4 | 70.4° | 63.2° |
H3 | C3 | C4 | O4 | 168.6° | 177.2° |
H3 | C3 | C4 | C5 | 69.8° | 62.9° |
H3 | C3 | C4 | H4 | 49.0° | 57.0° |
H3 | C3 | O3 | HO3 | 15.5° | 60.3° |
O4 | C4 | C5 | C6 | 55.1° | 57.7° |
O4 | C4 | C5 | O5 | 67.4° | 62.3° |
O4 | C4 | C5 | H4 | 119.6° | 120.2° |
O4 | C4 | C5 | H5 | 173.3° | 177.7° |
HO4 | O4 | C4 | C5 | 176.1° | 60.3° |
HO4 | O4 | C4 | H4 | 57.3° | 59.9° |
C6 | C5 | O5 | C4 | 123.3° | 120.0° |
C6 | C5 | O5 | H5 | 118.2° | 120.0° |
C6 | C5 | C4 | H5 | 118.2° | 120.1° |
C5 | C6 | O6A | O6 | 179.7° | 179.9° |
C5 | C6 | O6 | CH3 | 123.6° | 180.0° |
C6 | C5 | C4 | H4 | 64.5° | 62.5° |
O5 | C5 | C4 | H5 | 119.3° | 120.0° |
O5 | C5 | C6 | O6A | 109.2° | 5.1° |
O5 | C5 | C6 | O6 | 70.4° | 175.0° |
O5 | C5 | C4 | H4 | 173.0° | 177.5° |
C4 | C5 | C6 | O6A | 128.4° | 114.9° |
C4 | C5 | C6 | O6 | 52.0° | 65.1° |
H5 | C5 | C6 | O6A | 10.0° | 125.0° |
H5 | C5 | C6 | O6 | 170.3° | 55.0° |
H5 | C5 | C4 | H4 | 53.7° | 57.5° |
O6A | C6 | O6 | CH3 | 56.7° | 0.0° |
C6 | O6 | CH3 | HH3 | 94.1° | 179.9° |
C6 | O6 | CH3 | HH3A | 146.0° | 60.0° |
C6 | O6 | CH3 | HH3B | 25.9° | 60.0° |
O6 | CH3 | HH3 | HH3A | 120.0° | 120.1° |
O6 | CH3 | HH3 | HH3B | 120.0° | 120.0° |
O6 | CH3 | HH3A | HH3B | 120.0° | 120.0° |
HH3 | CH3 | HH3A | HH3B | 120.0° | 119.9° |