HTH
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | O1 | sing | 1.43Å | 1.43Å | |
C1 | C2 | sing | 1.53Å | 1.52Å | |
C2 | O2 | sing | 1.43Å | 1.43Å | |
C2 | C3 | sing | 1.53Å | 1.52Å | |
C3 | O3 | sing | 1.43Å | 1.43Å | |
C3 | C4 | sing | 1.53Å | 1.52Å | |
C4 | C5 | sing | 1.53Å | 1.52Å | |
C5 | C6 | sing | 1.53Å | 1.52Å | |
C6 | C7 | sing | 1.53Å | 1.51Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C1 | H1A | 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 | |
C4 | H4A | sing | 1.09Å | 1.10Å | |
C5 | H5 | sing | 1.09Å | 1.10Å | |
C5 | H5A | sing | 1.09Å | 1.10Å | |
C6 | H6 | sing | 1.09Å | 1.10Å | |
C6 | H6A | sing | 1.09Å | 1.10Å | |
C7 | H7 | sing | 1.09Å | 1.10Å | |
C7 | H7A | sing | 1.09Å | 1.10Å | |
C7 | H7B | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O1 | C1 | C2 | 109.1° | 109.4° |
O1 | C1 | H1 | 109.6° | 109.4° |
O1 | C1 | H1A | 109.6° | 109.5° |
C1 | O1 | HO1 | 109.5° | 114.0° |
C1 | C2 | O2 | 109.3° | 109.4° |
C1 | C2 | C3 | 110.7° | 109.4° |
C2 | C1 | H1 | 109.6° | 109.5° |
C2 | C1 | H1A | 109.6° | 109.5° |
C1 | C2 | H2 | 108.8° | 109.5° |
O2 | C2 | C3 | 109.5° | 109.5° |
O2 | C2 | H2 | 109.9° | 109.5° |
C2 | O2 | HO2 | 109.5° | 114.0° |
C2 | C3 | O3 | 109.6° | 109.5° |
C2 | C3 | C4 | 111.3° | 109.4° |
C3 | C2 | H2 | 108.6° | 109.5° |
C2 | C3 | H3 | 108.2° | 109.5° |
O3 | C3 | C4 | 109.6° | 109.4° |
O3 | C3 | H3 | 109.9° | 109.5° |
C3 | O3 | HO3 | 109.5° | 114.0° |
C3 | C4 | C5 | 110.8° | 109.5° |
C4 | C3 | H3 | 108.2° | 109.5° |
C3 | C4 | H4 | 109.0° | 109.4° |
C3 | C4 | H4A | 109.0° | 109.5° |
C4 | C5 | C6 | 111.1° | 109.5° |
C5 | C4 | H4 | 109.0° | 109.4° |
C5 | C4 | H4A | 109.0° | 109.5° |
C4 | C5 | H5 | 108.9° | 109.4° |
C4 | C5 | H5A | 108.9° | 109.5° |
C5 | C6 | C7 | 110.9° | 109.5° |
C6 | C5 | H5 | 108.9° | 109.5° |
C6 | C5 | H5A | 108.9° | 109.5° |
C5 | C6 | H6 | 109.0° | 109.5° |
C5 | C6 | H6A | 109.0° | 109.5° |
C7 | C6 | H6 | 109.0° | 109.4° |
C7 | C6 | H6A | 109.0° | 109.4° |
C6 | C7 | H7 | 109.5° | 109.5° |
C6 | C7 | H7A | 109.5° | 109.5° |
C6 | C7 | H7B | 109.5° | 109.5° |
H1 | C1 | H1A | 109.4° | 109.5° |
H4 | C4 | H4A | 109.9° | 109.5° |
H5 | C5 | H5A | 110.0° | 109.5° |
H6 | C6 | H6A | 110.0° | 109.5° |
H7 | C7 | H7A | 109.4° | 109.5° |
H7 | C7 | H7B | 109.5° | 109.4° |
H7A | C7 | H7B | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O1 | C1 | C2 | H1 | 120.0° | 119.9° |
O1 | C1 | C2 | H1A | 120.0° | 120.0° |
O1 | C1 | C2 | O2 | 65.8° | 65.0° |
O1 | C1 | C2 | C3 | 54.9° | 175.0° |
O1 | C1 | H1 | H1A | 120.1° | 120.0° |
O1 | C1 | C2 | H2 | 174.2° | 55.0° |
C1 | C2 | O2 | C3 | 121.4° | 119.9° |
C1 | C2 | O2 | H2 | 119.4° | 120.0° |
C1 | C2 | C3 | H2 | 119.4° | 120.0° |
C1 | C2 | C3 | O3 | 50.4° | 60.1° |
C1 | C2 | C3 | C4 | 171.8° | 180.0° |
C2 | C1 | H1 | H1A | 120.1° | 120.0° |
C2 | C1 | O1 | HO1 | 180.0° | 180.0° |
C1 | C2 | O2 | HO2 | 180.0° | 60.0° |
C1 | C2 | C3 | H3 | 69.5° | 60.0° |
O2 | C2 | C3 | H2 | 120.0° | 120.0° |
O2 | C2 | C3 | O3 | 171.0° | 180.0° |
O2 | C2 | C3 | C4 | 67.6° | 60.1° |
O2 | C2 | C1 | H1 | 54.2° | 175.0° |
O2 | C2 | C1 | H1A | 174.2° | 55.0° |
O2 | C2 | C3 | H3 | 51.1° | 60.0° |
C2 | C3 | O3 | C4 | 122.4° | 119.9° |
C2 | C3 | O3 | H3 | 118.8° | 120.0° |
C2 | C3 | C4 | H3 | 118.8° | 120.1° |
C2 | C3 | C4 | C5 | 172.2° | 175.0° |
C3 | C2 | C1 | H1 | 174.9° | 55.1° |
C3 | C2 | C1 | H1A | 65.1° | 65.0° |
C3 | C2 | O2 | HO2 | 58.6° | 60.0° |
C2 | C3 | O3 | HO3 | 180.0° | 60.0° |
C2 | C3 | C4 | H4 | 67.8° | 55.1° |
C2 | C3 | C4 | H4A | 52.2° | 65.0° |
O3 | C3 | C4 | H3 | 119.9° | 120.0° |
O3 | C3 | C4 | C5 | 50.9° | 65.1° |
O3 | C3 | C2 | H2 | 68.9° | 60.0° |
O3 | C3 | C4 | H4 | 170.8° | 175.0° |
O3 | C3 | C4 | H4A | 69.1° | 55.0° |
C3 | C4 | C5 | H4 | 120.0° | 119.9° |
C3 | C4 | C5 | H4A | 120.0° | 120.0° |
C3 | C4 | C5 | C6 | 170.7° | 180.0° |
C4 | C3 | C2 | H2 | 52.4° | 59.9° |
C4 | C3 | O3 | HO3 | 57.6° | 60.0° |
C3 | C4 | H4 | H4A | 119.5° | 120.0° |
C3 | C4 | C5 | H5 | 69.3° | 60.0° |
C3 | C4 | C5 | H5A | 50.7° | 59.9° |
C4 | C5 | C6 | H5 | 120.0° | 120.0° |
C4 | C5 | C6 | H5A | 120.0° | 120.0° |
C4 | C5 | C6 | C7 | 179.4° | 180.0° |
C5 | C4 | C3 | H3 | 69.0° | 54.9° |
C5 | C4 | H4 | H4A | 119.4° | 120.0° |
C4 | C5 | H5 | H5A | 119.3° | 120.0° |
C4 | C5 | C6 | H6 | 60.6° | 60.0° |
C4 | C5 | C6 | H6A | 59.4° | 60.0° |
C5 | C6 | C7 | H6 | 120.0° | 120.0° |
C5 | C6 | C7 | H6A | 120.0° | 120.0° |
C6 | C5 | C4 | H4 | 50.7° | 60.0° |
C6 | C5 | C4 | H4A | 69.3° | 60.0° |
C6 | C5 | H5 | H5A | 119.4° | 120.0° |
C5 | C6 | H6 | H6A | 119.4° | 120.1° |
C5 | C6 | C7 | H7 | 180.0° | 60.0° |
C5 | C6 | C7 | H7A | 60.0° | 60.0° |
C5 | C6 | C7 | H7B | 60.0° | 180.0° |
C7 | C6 | C5 | H5 | 59.4° | 60.0° |
C7 | C6 | C5 | H5A | 60.6° | 60.0° |
C7 | C6 | H6 | H6A | 119.4° | 119.9° |
C6 | C7 | H7 | H7A | 120.0° | 120.0° |
C6 | C7 | H7 | H7B | 120.0° | 120.0° |
C6 | C7 | H7A | H7B | 120.0° | 120.0° |
H1 | C1 | O1 | HO1 | 60.0° | 60.0° |
H1 | C1 | C2 | H2 | 65.8° | 65.0° |
H1A | C1 | O1 | HO1 | 60.0° | 60.0° |
H1A | C1 | C2 | H2 | 54.2° | 175.0° |
H2 | C2 | O2 | HO2 | 60.7° | 180.0° |
H2 | C2 | C3 | H3 | 171.2° | 180.0° |
H3 | C3 | O3 | HO3 | 61.2° | 180.0° |
H3 | C3 | C4 | H4 | 51.0° | 65.0° |
H3 | C3 | C4 | H4A | 171.0° | 175.0° |
H4 | C4 | C5 | H5 | 170.7° | 180.0° |
H4 | C4 | C5 | H5A | 69.3° | 60.0° |
H4A | C4 | C5 | H5 | 50.7° | 60.0° |
H4A | C4 | C5 | H5A | 170.7° | 180.0° |
H5 | C5 | C6 | H6 | 179.4° | 180.0° |
H5 | C5 | C6 | H6A | 60.6° | 60.0° |
H5A | C5 | C6 | H6 | 59.3° | 60.0° |
H5A | C5 | C6 | H6A | 179.4° | 180.0° |
H6 | C6 | C7 | H7 | 60.0° | 180.0° |
H6 | C6 | C7 | H7A | 180.0° | 60.0° |
H6 | C6 | C7 | H7B | 60.0° | 60.0° |
H6A | C6 | C7 | H7 | 60.0° | 60.0° |
H6A | C6 | C7 | H7A | 60.0° | 180.0° |
H6A | C6 | C7 | H7B | 180.0° | 59.9° |
H7 | C7 | H7A | H7B | 120.0° | 120.0° |