XYS
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | sing | 1.53Å | 1.55Å | |
C1 | O1 | sing | 1.43Å | 1.44Å | |
C1 | O5 | sing | 1.43Å | 1.38Å | |
C1 | H1 | sing | 1.09Å | 1.12Å | |
C2 | C3 | sing | 1.53Å | 1.54Å | |
C2 | O2 | sing | 1.43Å | 1.42Å | |
C2 | H2 | sing | 1.09Å | 1.11Å | |
C3 | C4 | sing | 1.53Å | 1.50Å | |
C3 | O3 | sing | 1.43Å | 1.42Å | |
C3 | H3 | sing | 1.09Å | 1.12Å | |
C4 | C5 | sing | 1.53Å | 1.51Å | |
C4 | O4 | sing | 1.43Å | 1.40Å | |
C4 | H4 | sing | 1.09Å | 1.11Å | |
C5 | O5 | sing | 1.43Å | 1.36Å | |
C5 | H51 | sing | 1.09Å | 1.12Å | |
C5 | H52 | sing | 1.09Å | 1.11Å | |
O1 | HO1 | sing | 0.97Å | 0.95Å | |
O2 | HO2 | sing | 0.97Å | 0.95Å | |
O3 | HO3 | sing | 0.97Å | 0.95Å | |
O4 | HO4 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | O1 | 117.5° | 109.4° |
C2 | C1 | O5 | 110.3° | 109.8° |
C2 | C1 | H1 | 105.7° | 109.4° |
C1 | C2 | C3 | 104.7° | 109.1° |
C1 | C2 | O2 | 111.4° | 109.5° |
C1 | C2 | H2 | 111.5° | 109.6° |
O1 | C1 | O5 | 116.3° | 109.4° |
O1 | C1 | H1 | 97.7° | 109.4° |
C1 | O1 | HO1 | 117.6° | 106.8° |
O5 | C1 | H1 | 107.4° | 109.4° |
C1 | O5 | C5 | 128.2° | 107.6° |
C3 | C2 | O2 | 109.7° | 109.7° |
C3 | C2 | H2 | 113.1° | 109.5° |
C2 | C3 | C4 | 110.0° | 108.7° |
C2 | C3 | O3 | 106.6° | 109.6° |
C2 | C3 | H3 | 112.6° | 109.6° |
O2 | C2 | H2 | 106.6° | 109.5° |
C2 | O2 | HO2 | 111.4° | 106.8° |
C4 | C3 | O3 | 113.7° | 109.8° |
C4 | C3 | H3 | 105.3° | 109.5° |
C3 | C4 | C5 | 110.3° | 109.1° |
C3 | C4 | O4 | 116.0° | 109.6° |
C3 | C4 | H4 | 105.9° | 109.5° |
O3 | C3 | H3 | 108.8° | 109.5° |
C3 | O3 | HO3 | 106.6° | 106.8° |
C5 | C4 | O4 | 114.0° | 109.5° |
C5 | C4 | H4 | 108.3° | 109.6° |
C4 | C5 | O5 | 118.1° | 109.7° |
C4 | C5 | H51 | 109.1° | 109.5° |
C4 | C5 | H52 | 109.1° | 109.4° |
O4 | C4 | H4 | 101.4° | 109.5° |
C4 | O4 | HO4 | 116.0° | 106.9° |
O5 | C5 | H51 | 109.1° | 109.4° |
O5 | C5 | H52 | 109.1° | 109.4° |
H51 | C5 | H52 | 101.0° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | O1 | O5 | 134.0° | 120.3° |
C2 | C1 | O1 | H1 | 112.3° | 119.9° |
C2 | C1 | O5 | H1 | 114.7° | 120.1° |
C1 | C2 | C3 | O2 | 119.7° | 119.9° |
C1 | C2 | C3 | H2 | 121.5° | 119.9° |
C1 | C2 | O2 | H2 | 121.8° | 120.2° |
C1 | C2 | C3 | C4 | 70.2° | 53.6° |
C1 | C2 | C3 | O3 | 166.1° | 173.7° |
C1 | C2 | C3 | H3 | 46.9° | 66.1° |
C2 | C1 | O5 | C5 | 3.1° | 67.6° |
C2 | C1 | O1 | HO1 | 180.0° | 179.7° |
C1 | C2 | O2 | HO2 | 179.9° | 60.0° |
O1 | C1 | O5 | H1 | 108.2° | 119.8° |
O1 | C1 | C2 | C3 | 89.0° | 58.9° |
O1 | C1 | C2 | O2 | 29.6° | 61.2° |
O1 | C1 | C2 | H2 | 148.4° | 178.7° |
O1 | C1 | O5 | C5 | 134.0° | 52.4° |
O5 | C1 | C2 | C3 | 47.5° | 61.2° |
O5 | C1 | C2 | O2 | 166.1° | 178.8° |
O5 | C1 | C2 | H2 | 75.1° | 58.7° |
C1 | O5 | C5 | C4 | 23.5° | 67.6° |
C1 | O5 | C5 | H51 | 148.8° | 52.5° |
C1 | O5 | C5 | H52 | 101.8° | 172.3° |
O5 | C1 | O1 | HO1 | 46.1° | 60.0° |
H1 | C1 | C2 | C3 | 163.3° | 178.7° |
H1 | C1 | C2 | O2 | 78.2° | 58.7° |
H1 | C1 | C2 | H2 | 40.7° | 61.4° |
H1 | C1 | O5 | C5 | 117.8° | 172.3° |
H1 | C1 | O1 | HO1 | 67.7° | 59.8° |
C3 | C2 | O2 | H2 | 122.8° | 120.2° |
C2 | C3 | C4 | O3 | 119.4° | 119.9° |
C2 | C3 | C4 | H3 | 121.6° | 119.8° |
C2 | C3 | O3 | H3 | 121.6° | 120.3° |
C2 | C3 | C4 | C5 | 45.6° | 53.6° |
C2 | C3 | C4 | O4 | 177.0° | 173.5° |
C2 | C3 | C4 | H4 | 71.4° | 66.3° |
C3 | C2 | O2 | HO2 | 64.5° | 179.7° |
C2 | C3 | O3 | HO3 | 180.0° | 179.9° |
O2 | C2 | C3 | C4 | 170.2° | 173.5° |
O2 | C2 | C3 | O3 | 46.5° | 66.4° |
O2 | C2 | C3 | H3 | 72.7° | 53.9° |
H2 | C2 | C3 | C4 | 51.4° | 66.3° |
H2 | C2 | C3 | O3 | 72.3° | 53.8° |
H2 | C2 | C3 | H3 | 168.5° | 174.0° |
H2 | C2 | O2 | HO2 | 58.3° | 60.2° |
C4 | C3 | O3 | H3 | 117.0° | 120.3° |
C3 | C4 | C5 | O4 | 132.5° | 119.9° |
C3 | C4 | C5 | H4 | 115.5° | 119.9° |
C3 | C4 | O4 | H4 | 114.2° | 120.2° |
C3 | C4 | C5 | O5 | 0.1° | 61.2° |
C3 | C4 | C5 | H51 | 125.2° | 58.8° |
C3 | C4 | C5 | H52 | 125.3° | 178.7° |
C4 | C3 | O3 | HO3 | 58.7° | 60.6° |
C3 | C4 | O4 | HO4 | 180.0° | 179.8° |
O3 | C3 | C4 | C5 | 165.0° | 173.5° |
O3 | C3 | C4 | O4 | 63.5° | 66.6° |
O3 | C3 | C4 | H4 | 48.0° | 53.6° |
H3 | C3 | C4 | C5 | 75.9° | 66.1° |
H3 | C3 | C4 | O4 | 55.5° | 53.8° |
H3 | C3 | C4 | H4 | 167.1° | 173.9° |
H3 | C3 | O3 | HO3 | 58.3° | 59.7° |
C5 | C4 | O4 | H4 | 116.2° | 120.2° |
C4 | C5 | O5 | H51 | 125.2° | 120.1° |
C4 | C5 | O5 | H52 | 125.3° | 120.1° |
C4 | C5 | H51 | H52 | 114.9° | 119.9° |
C5 | C4 | O4 | HO4 | 50.3° | 60.2° |
O4 | C4 | C5 | O5 | 132.5° | 178.8° |
O4 | C4 | C5 | H51 | 7.3° | 61.1° |
O4 | C4 | C5 | H52 | 102.2° | 58.8° |
H4 | C4 | C5 | O5 | 115.4° | 58.7° |
H4 | C4 | C5 | H51 | 119.4° | 178.8° |
H4 | C4 | C5 | H52 | 9.9° | 61.4° |
H4 | C4 | O4 | HO4 | 65.9° | 60.0° |
O5 | C5 | H51 | H52 | 114.8° | 119.9° |