SEJ
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O3 | C3 | sing | 1.43Å | 1.44Å | |
O2 | C2 | sing | 1.43Å | 1.44Å | |
C3 | C2 | sing | 1.53Å | 1.53Å | |
C3 | C4 | sing | 1.53Å | 1.52Å | |
C2 | C1 | sing | 1.53Å | 1.53Å | |
C4 | O4 | sing | 1.43Å | 1.43Å | |
C4 | C5 | sing | 1.53Å | 1.53Å | |
O1 | C1 | sing | 1.43Å | 1.43Å | |
C1 | O5 | sing | 1.43Å | 1.45Å | |
C5 | O5 | sing | 1.43Å | 1.44Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C2 | H2 | sing | 1.09Å | 1.10Å | |
C3 | H3 | sing | 1.09Å | 1.10Å | |
C4 | H4 | sing | 1.09Å | 1.10Å | |
C5 | H51 | sing | 1.09Å | 1.10Å | |
C5 | H52 | sing | 1.09Å | 1.10Å | |
O2 | HO2 | sing | 0.97Å | 0.95Å | |
O3 | HO3 | sing | 0.97Å | 0.95Å | |
O4 | HO4 | 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) |
O3 | C3 | C2 | 107.8° | 109.5° |
O3 | C3 | C4 | 108.1° | 109.6° |
O3 | C3 | H3 | 111.0° | 109.6° |
C3 | O3 | HO3 | 109.5° | 114.0° |
O2 | C2 | C3 | 110.9° | 109.5° |
O2 | C2 | C1 | 111.9° | 109.5° |
O2 | C2 | H2 | 109.1° | 109.5° |
C2 | O2 | HO2 | 109.5° | 114.0° |
C2 | C3 | C4 | 110.6° | 109.0° |
C3 | C2 | C1 | 108.9° | 109.1° |
C3 | C2 | H2 | 108.0° | 109.6° |
C2 | C3 | H3 | 109.7° | 109.5° |
C3 | C4 | O4 | 108.2° | 109.5° |
C3 | C4 | C5 | 112.8° | 109.2° |
C4 | C3 | H3 | 109.8° | 109.6° |
C3 | C4 | H4 | 109.0° | 109.5° |
C2 | C1 | O1 | 107.2° | 109.5° |
C2 | C1 | O5 | 108.1° | 109.4° |
C2 | C1 | H1 | 108.0° | 109.5° |
C1 | C2 | H2 | 108.0° | 109.5° |
O4 | C4 | C5 | 107.5° | 109.5° |
O4 | C4 | H4 | 110.3° | 109.5° |
C4 | O4 | HO4 | 109.5° | 114.0° |
C4 | C5 | O5 | 110.9° | 109.4° |
C5 | C4 | H4 | 109.0° | 109.6° |
C4 | C5 | H51 | 109.1° | 109.6° |
C4 | C5 | H52 | 109.1° | 109.5° |
O1 | C1 | O5 | 114.9° | 109.4° |
O1 | C1 | H1 | 109.3° | 109.5° |
C1 | O1 | HO1 | 109.5° | 114.0° |
C1 | O5 | C5 | 117.1° | 114.0° |
O5 | C1 | H1 | 109.1° | 109.5° |
O5 | C5 | H51 | 109.1° | 109.5° |
O5 | C5 | H52 | 109.1° | 109.4° |
H51 | C5 | H52 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O3 | C3 | C2 | O2 | 61.3° | 177.1° |
O3 | C3 | C2 | C4 | 117.9° | 119.9° |
O3 | C3 | C2 | H3 | 120.9° | 120.2° |
O3 | C3 | C4 | H3 | 121.2° | 120.3° |
O3 | C3 | C2 | C1 | 175.2° | 62.9° |
O3 | C3 | C4 | O4 | 50.0° | 57.0° |
O3 | C3 | C4 | C5 | 168.8° | 62.8° |
O3 | C3 | C2 | H2 | 58.2° | 57.0° |
O3 | C3 | C4 | H4 | 69.9° | 177.1° |
O2 | C2 | C3 | C1 | 123.5° | 119.9° |
O2 | C2 | C3 | H2 | 119.5° | 120.2° |
O2 | C2 | C3 | C4 | 179.2° | 63.0° |
O2 | C2 | C1 | H2 | 120.1° | 120.1° |
O2 | C2 | C1 | O1 | 58.1° | 57.6° |
O2 | C2 | C1 | O5 | 177.5° | 62.3° |
O2 | C2 | C1 | H1 | 59.5° | 177.7° |
O2 | C2 | C3 | H3 | 59.6° | 56.9° |
C2 | C3 | C4 | H3 | 121.1° | 119.9° |
C3 | C2 | C1 | H2 | 117.0° | 119.9° |
C2 | C3 | C4 | O4 | 67.7° | 176.9° |
C2 | C3 | C4 | C5 | 51.1° | 57.0° |
C3 | C2 | C1 | O1 | 64.8° | 177.5° |
C3 | C2 | C1 | O5 | 59.6° | 57.6° |
C3 | C2 | C1 | H1 | 177.6° | 62.4° |
C2 | C3 | C4 | H4 | 172.4° | 63.0° |
C3 | C2 | O2 | HO2 | 180.0° | 179.7° |
C2 | C3 | O3 | HO3 | 180.0° | 180.0° |
C4 | C3 | C2 | C1 | 57.4° | 57.0° |
C3 | C4 | O4 | C5 | 122.1° | 119.7° |
C3 | C4 | O4 | H4 | 119.2° | 120.1° |
C3 | C4 | C5 | H4 | 121.3° | 120.0° |
C3 | C4 | C5 | O5 | 46.8° | 57.7° |
C4 | C3 | C2 | H2 | 59.7° | 176.8° |
C3 | C4 | C5 | H51 | 167.0° | 62.3° |
C3 | C4 | C5 | H52 | 73.4° | 177.6° |
C4 | C3 | O3 | HO3 | 60.5° | 60.4° |
C3 | C4 | O4 | HO4 | 180.0° | 180.0° |
C2 | C1 | O1 | O5 | 120.1° | 119.9° |
C2 | C1 | O1 | H1 | 116.8° | 120.1° |
C2 | C1 | O5 | H1 | 117.2° | 120.0° |
C2 | C1 | O5 | C5 | 59.9° | 61.2° |
C1 | C2 | C3 | H3 | 63.9° | 176.9° |
C1 | C2 | O2 | HO2 | 58.2° | 60.0° |
C2 | C1 | O1 | HO1 | 180.0° | 180.0° |
O4 | C4 | C5 | H4 | 119.5° | 120.2° |
O4 | C4 | C5 | O5 | 72.4° | 177.6° |
O4 | C4 | C3 | H3 | 171.2° | 63.3° |
O4 | C4 | C5 | H51 | 47.8° | 57.6° |
O4 | C4 | C5 | H52 | 167.3° | 62.6° |
C4 | C5 | O5 | C1 | 53.0° | 61.2° |
C4 | C5 | O5 | H51 | 120.2° | 120.0° |
C4 | C5 | O5 | H52 | 120.2° | 119.9° |
C5 | C4 | C3 | H3 | 70.0° | 176.9° |
C4 | C5 | H51 | H52 | 119.3° | 120.1° |
C5 | C4 | O4 | HO4 | 57.9° | 60.4° |
O1 | C1 | O5 | H1 | 123.1° | 120.0° |
O1 | C1 | O5 | C5 | 59.8° | 178.8° |
O1 | C1 | C2 | H2 | 178.2° | 62.5° |
O5 | C1 | C2 | H2 | 57.4° | 177.5° |
C1 | O5 | C5 | H51 | 173.2° | 58.8° |
C1 | O5 | C5 | H52 | 67.2° | 178.9° |
O5 | C1 | O1 | HO1 | 59.9° | 60.1° |
C5 | O5 | C1 | H1 | 177.1° | 58.8° |
O5 | C5 | C4 | H4 | 168.1° | 62.3° |
O5 | C5 | H51 | H52 | 119.4° | 120.0° |
H1 | C1 | C2 | H2 | 60.5° | 57.6° |
H1 | C1 | O1 | HO1 | 63.2° | 60.0° |
H2 | C2 | C3 | H3 | 179.1° | 63.3° |
H2 | C2 | O2 | HO2 | 61.2° | 60.1° |
H3 | C3 | C4 | H4 | 51.2° | 56.9° |
H3 | C3 | O3 | HO3 | 59.9° | 59.9° |
H4 | C4 | C5 | H51 | 71.7° | 177.7° |
H4 | C4 | C5 | H52 | 47.8° | 57.6° |
H4 | C4 | O4 | HO4 | 60.8° | 59.8° |