XLS
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | sing | 1.51Å | 1.52Å | |
C1 | O1 | doub | 1.21Å | 1.40Å | |
C1 | H1 | sing | 1.08Å | 1.10Å | |
C2 | C3 | sing | 1.53Å | 1.53Å | |
C2 | O2 | sing | 1.43Å | 1.42Å | |
C2 | H2 | sing | 1.09Å | 1.11Å | |
C3 | C4 | sing | 1.53Å | 1.52Å | |
C3 | O3 | sing | 1.43Å | 1.44Å | |
C3 | H3 | sing | 1.09Å | 1.12Å | |
C4 | C5 | sing | 1.53Å | 1.52Å | |
C4 | O4 | sing | 1.43Å | 1.43Å | |
C4 | H4 | sing | 1.09Å | 1.11Å | |
C5 | O5 | sing | 1.43Å | 1.38Å | |
C5 | H51 | sing | 1.09Å | 1.12Å | |
C5 | H52 | sing | 1.09Å | 1.12Å | |
O2 | HO2 | sing | 0.97Å | 0.95Å | |
O3 | HO3 | sing | 0.97Å | 0.95Å | |
O4 | HO4 | sing | 0.97Å | 0.95Å | |
O5 | HO5 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | O1 | 113.9° | 120.0° |
C2 | C1 | H1 | 126.8° | 120.0° |
C1 | C2 | C3 | 110.9° | 109.5° |
C1 | C2 | O2 | 118.0° | 109.5° |
C1 | C2 | H2 | 103.7° | 109.5° |
O1 | C1 | H1 | 119.3° | 120.0° |
C3 | C2 | O2 | 113.8° | 109.4° |
C3 | C2 | H2 | 109.0° | 109.5° |
C2 | C3 | C4 | 111.3° | 109.5° |
C2 | C3 | O3 | 108.0° | 109.5° |
C2 | C3 | H3 | 108.7° | 109.4° |
O2 | C2 | H2 | 99.9° | 109.4° |
C2 | O2 | HO2 | 118.0° | 106.8° |
C4 | C3 | O3 | 107.9° | 109.5° |
C4 | C3 | H3 | 108.9° | 109.5° |
C3 | C4 | C5 | 108.4° | 109.5° |
C3 | C4 | O4 | 107.9° | 109.5° |
C3 | C4 | H4 | 110.1° | 109.4° |
O3 | C3 | H3 | 112.0° | 109.4° |
C3 | O3 | HO3 | 108.1° | 106.8° |
C5 | C4 | O4 | 106.2° | 109.5° |
C5 | C4 | H4 | 111.8° | 109.5° |
C4 | C5 | O5 | 113.8° | 109.5° |
C4 | C5 | H51 | 110.6° | 109.5° |
C4 | C5 | H52 | 110.6° | 109.5° |
O4 | C4 | H4 | 112.3° | 109.4° |
C4 | O4 | HO4 | 107.9° | 106.7° |
O5 | C5 | H51 | 110.6° | 109.5° |
O5 | C5 | H52 | 110.6° | 109.4° |
C5 | O5 | HO5 | 113.8° | 106.8° |
H51 | C5 | H52 | 99.7° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | O1 | H1 | 180.0° | 180.0° |
C1 | C2 | C3 | O2 | 136.0° | 120.0° |
C1 | C2 | C3 | H2 | 113.5° | 120.1° |
C1 | C2 | O2 | H2 | 111.4° | 120.0° |
C1 | C2 | C3 | C4 | 138.8° | 180.0° |
C1 | C2 | C3 | O3 | 102.9° | 59.9° |
C1 | C2 | C3 | H3 | 18.9° | 60.0° |
C1 | C2 | O2 | HO2 | 179.9° | 60.0° |
O1 | C1 | C2 | C3 | 178.9° | 120.0° |
O1 | C1 | C2 | O2 | 47.2° | 120.0° |
O1 | C1 | C2 | H2 | 62.1° | 0.0° |
H1 | C1 | C2 | C3 | 1.1° | 60.0° |
H1 | C1 | C2 | O2 | 132.8° | 60.0° |
H1 | C1 | C2 | H2 | 118.0° | 180.0° |
C3 | C2 | O2 | H2 | 116.0° | 120.0° |
C2 | C3 | C4 | O3 | 118.4° | 120.0° |
C2 | C3 | C4 | H3 | 119.8° | 120.0° |
C2 | C3 | O3 | H3 | 119.7° | 119.9° |
C2 | C3 | C4 | C5 | 160.0° | 180.0° |
C2 | C3 | C4 | O4 | 85.4° | 60.0° |
C2 | C3 | C4 | H4 | 37.5° | 60.0° |
C3 | C2 | O2 | HO2 | 47.3° | 60.0° |
C2 | C3 | O3 | HO3 | 180.0° | 60.1° |
O2 | C2 | C3 | C4 | 85.2° | 60.0° |
O2 | C2 | C3 | O3 | 33.1° | 60.1° |
O2 | C2 | C3 | H3 | 154.9° | 180.0° |
H2 | C2 | C3 | C4 | 25.3° | 60.0° |
H2 | C2 | C3 | O3 | 143.6° | 180.0° |
H2 | C2 | C3 | H3 | 94.6° | 60.1° |
H2 | C2 | O2 | HO2 | 68.7° | 180.0° |
C4 | C3 | O3 | H3 | 119.8° | 120.0° |
C3 | C4 | C5 | O4 | 115.7° | 120.0° |
C3 | C4 | C5 | H4 | 121.6° | 120.0° |
C3 | C4 | O4 | H4 | 121.5° | 120.0° |
C3 | C4 | C5 | O5 | 104.0° | 180.0° |
C3 | C4 | C5 | H51 | 21.2° | 60.0° |
C3 | C4 | C5 | H52 | 130.7° | 60.0° |
C4 | C3 | O3 | HO3 | 59.6° | 60.0° |
C3 | C4 | O4 | HO4 | 180.0° | 60.1° |
O3 | C3 | C4 | C5 | 81.6° | 60.0° |
O3 | C3 | C4 | O4 | 33.0° | 60.1° |
O3 | C3 | C4 | H4 | 155.8° | 180.0° |
H3 | C3 | C4 | C5 | 40.2° | 60.0° |
H3 | C3 | C4 | O4 | 154.8° | 180.0° |
H3 | C3 | C4 | H4 | 82.4° | 60.0° |
H3 | C3 | O3 | HO3 | 60.2° | 180.0° |
C5 | C4 | O4 | H4 | 122.4° | 120.0° |
C4 | C5 | O5 | H51 | 125.3° | 120.0° |
C4 | C5 | O5 | H52 | 125.3° | 120.0° |
C4 | C5 | H51 | H52 | 116.5° | 120.0° |
C5 | C4 | O4 | HO4 | 63.9° | 59.9° |
C4 | C5 | O5 | HO5 | 180.0° | 180.0° |
O4 | C4 | C5 | O5 | 140.2° | 60.0° |
O4 | C4 | C5 | H51 | 94.5° | 60.0° |
O4 | C4 | C5 | H52 | 15.0° | 180.0° |
H4 | C4 | C5 | O5 | 17.5° | 60.0° |
H4 | C4 | C5 | H51 | 142.8° | 180.0° |
H4 | C4 | C5 | H52 | 107.8° | 60.0° |
H4 | C4 | O4 | HO4 | 58.5° | 179.9° |
O5 | C5 | H51 | H52 | 116.5° | 120.0° |
H51 | C5 | O5 | HO5 | 54.7° | 60.0° |
H52 | C5 | O5 | HO5 | 54.7° | 60.1° |