PSJ
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | O1 | sing | 1.43Å | 1.42Å | |
C1 | C2 | sing | 1.51Å | 1.52Å | |
C1 | H11 | sing | 1.09Å | 1.10Å | |
C1 | H12 | sing | 1.09Å | 1.10Å | |
O1 | HO1 | sing | 0.97Å | 0.95Å | |
C3 | C2 | sing | 1.51Å | 1.53Å | |
C2 | O2 | doub | 1.21Å | 1.23Å | |
C4 | C3 | sing | 1.53Å | 1.53Å | |
C3 | O3 | sing | 1.43Å | 1.42Å | |
C3 | H3 | sing | 1.09Å | 1.10Å | |
O3 | HO3 | sing | 0.97Å | 0.95Å | |
O4 | C4 | sing | 1.43Å | 1.42Å | |
C4 | C5 | sing | 1.53Å | 1.53Å | |
C4 | H4 | sing | 1.09Å | 1.10Å | |
O4 | HO4 | sing | 0.97Å | 0.95Å | |
C6 | C5 | sing | 1.53Å | 1.52Å | |
C5 | O5 | sing | 1.43Å | 1.42Å | |
C5 | H5 | sing | 1.09Å | 1.10Å | |
O5 | HO5 | sing | 0.97Å | 0.95Å | |
O6 | C6 | sing | 1.43Å | 1.42Å | |
C6 | H61 | sing | 1.09Å | 1.10Å | |
C6 | H62 | sing | 1.09Å | 1.10Å | |
O6 | HO6 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O1 | C1 | C2 | 110.0° | 109.5° |
O1 | C1 | H11 | 109.3° | 109.5° |
O1 | C1 | H12 | 109.3° | 109.5° |
C1 | O1 | HO1 | 109.5° | 114.1° |
C2 | C1 | H11 | 109.3° | 109.5° |
C2 | C1 | H12 | 109.3° | 109.4° |
C1 | C2 | C3 | 120.0° | 120.1° |
C1 | C2 | O2 | 119.9° | 120.0° |
H11 | C1 | H12 | 109.6° | 109.4° |
C3 | C2 | O2 | 120.0° | 120.0° |
C2 | C3 | C4 | 110.1° | 109.5° |
C2 | C3 | O3 | 110.0° | 109.5° |
C2 | C3 | H3 | 108.9° | 109.5° |
C4 | C3 | O3 | 110.1° | 109.5° |
C4 | C3 | H3 | 108.8° | 109.5° |
C3 | C4 | O4 | 110.0° | 109.5° |
C3 | C4 | C5 | 112.0° | 109.5° |
C3 | C4 | H4 | 107.4° | 109.5° |
O3 | C3 | H3 | 108.9° | 109.4° |
C3 | O3 | HO3 | 109.5° | 114.0° |
O4 | C4 | C5 | 109.9° | 109.5° |
O4 | C4 | H4 | 109.7° | 109.4° |
C4 | O4 | HO4 | 109.5° | 114.0° |
C5 | C4 | H4 | 107.7° | 109.5° |
C4 | C5 | C6 | 109.6° | 109.5° |
C4 | C5 | O5 | 109.9° | 109.5° |
C4 | C5 | H5 | 109.2° | 109.5° |
C6 | C5 | O5 | 109.7° | 109.5° |
C6 | C5 | H5 | 109.4° | 109.4° |
C5 | C6 | O6 | 109.9° | 109.4° |
C5 | C6 | H61 | 109.3° | 109.5° |
C5 | C6 | H62 | 109.4° | 109.5° |
O5 | C5 | H5 | 109.1° | 109.5° |
C5 | O5 | HO5 | 109.5° | 114.0° |
O6 | C6 | H61 | 109.3° | 109.5° |
O6 | C6 | H62 | 109.3° | 109.5° |
C6 | O6 | HO6 | 109.5° | 114.0° |
H61 | C6 | H62 | 109.6° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O1 | C1 | C2 | H11 | 120.0° | 120.1° |
O1 | C1 | C2 | H12 | 120.0° | 120.0° |
O1 | C1 | H11 | H12 | 119.8° | 120.0° |
O1 | C1 | C2 | C3 | 176.9° | 180.0° |
O1 | C1 | C2 | O2 | 7.5° | 0.0° |
C2 | C1 | H11 | H12 | 119.8° | 119.9° |
C2 | C1 | O1 | HO1 | 3.4° | 180.0° |
C1 | C2 | C3 | O2 | 175.6° | 180.0° |
C1 | C2 | C3 | C4 | 51.3° | 80.0° |
C1 | C2 | C3 | O3 | 172.8° | 160.0° |
C1 | C2 | C3 | H3 | 67.9° | 40.0° |
H11 | C1 | O1 | HO1 | 123.4° | 60.0° |
H11 | C1 | C2 | C3 | 56.9° | 60.0° |
H11 | C1 | C2 | O2 | 127.5° | 120.0° |
H12 | C1 | O1 | HO1 | 116.6° | 60.0° |
H12 | C1 | C2 | C3 | 63.0° | 60.0° |
H12 | C1 | C2 | O2 | 112.5° | 120.0° |
C2 | C3 | C4 | O3 | 121.4° | 120.0° |
C2 | C3 | C4 | H3 | 119.3° | 120.0° |
C2 | C3 | O3 | H3 | 119.3° | 120.0° |
C2 | C3 | O3 | HO3 | 1.2° | 60.0° |
C2 | C3 | C4 | O4 | 166.4° | 60.0° |
C2 | C3 | C4 | C5 | 71.0° | 180.0° |
C2 | C3 | C4 | H4 | 47.0° | 60.0° |
O2 | C2 | C3 | C4 | 124.2° | 100.0° |
O2 | C2 | C3 | O3 | 2.7° | 20.0° |
O2 | C2 | C3 | H3 | 116.6° | 140.0° |
C4 | C3 | O3 | H3 | 119.2° | 120.0° |
C4 | C3 | O3 | HO3 | 122.7° | 60.0° |
C3 | C4 | O4 | C5 | 123.8° | 120.0° |
C3 | C4 | O4 | H4 | 118.0° | 120.0° |
C3 | C4 | C5 | H4 | 117.9° | 120.0° |
C3 | C4 | O4 | HO4 | 180.0° | 60.0° |
C3 | C4 | C5 | C6 | 172.1° | 180.0° |
C3 | C4 | C5 | O5 | 51.5° | 60.0° |
C3 | C4 | C5 | H5 | 68.1° | 60.0° |
O3 | C3 | C4 | O4 | 72.1° | NaN° |
O3 | C3 | C4 | C5 | 50.4° | 60.0° |
O3 | C3 | C4 | H4 | 168.5° | 60.0° |
H3 | C3 | O3 | HO3 | 118.1° | 180.0° |
H3 | C3 | C4 | O4 | 47.2° | 60.0° |
H3 | C3 | C4 | C5 | 169.7° | 60.0° |
H3 | C3 | C4 | H4 | 72.2° | NaN° |
O4 | C4 | C5 | H4 | 119.4° | 120.0° |
O4 | C4 | C5 | C6 | 65.2° | 60.0° |
O4 | C4 | C5 | O5 | 174.1° | 180.0° |
O4 | C4 | C5 | H5 | 54.5° | 60.0° |
C5 | C4 | O4 | HO4 | 56.2° | 60.0° |
C4 | C5 | C6 | O5 | 120.7° | 120.0° |
C4 | C5 | C6 | H5 | 119.6° | 120.0° |
C4 | C5 | O5 | H5 | 119.7° | 120.0° |
C4 | C5 | O5 | HO5 | 35.2° | 60.0° |
C4 | C5 | C6 | O6 | 67.2° | 175.0° |
C4 | C5 | C6 | H61 | 172.8° | 55.0° |
C4 | C5 | C6 | H62 | 52.8° | 65.0° |
H4 | C4 | O4 | HO4 | 62.0° | 180.0° |
H4 | C4 | C5 | C6 | 54.2° | 60.0° |
H4 | C4 | C5 | O5 | 66.4° | 60.0° |
H4 | C4 | C5 | H5 | 174.0° | 179.9° |
C6 | C5 | O5 | H5 | 119.8° | 120.0° |
C6 | C5 | O5 | HO5 | 155.8° | 60.0° |
C5 | C6 | O6 | H61 | 120.0° | 120.0° |
C5 | C6 | O6 | H62 | 120.0° | 120.0° |
C5 | C6 | H61 | H62 | 119.9° | 120.0° |
C5 | C6 | O6 | HO6 | 180.0° | 180.0° |
O5 | C5 | C6 | O6 | 53.6° | 65.0° |
O5 | C5 | C6 | H61 | 66.4° | 175.0° |
O5 | C5 | C6 | H62 | 173.6° | 55.0° |
H5 | C5 | O5 | HO5 | 84.4° | 180.0° |
H5 | C5 | C6 | O6 | 173.2° | 55.0° |
H5 | C5 | C6 | H61 | 53.2° | 65.0° |
H5 | C5 | C6 | H62 | 66.8° | 175.0° |
O6 | C6 | H61 | H62 | 119.8° | 120.0° |
H61 | C6 | O6 | HO6 | 60.0° | 60.0° |
H62 | C6 | O6 | HO6 | 60.0° | 60.0° |