IDR
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | sing | 1.53Å | 1.54Å | |
C1 | O1 | sing | 1.43Å | 1.47Å | |
C1 | O5 | sing | 1.43Å | 1.52Å | |
C1 | H1 | sing | 1.09Å | 1.12Å | |
C2 | C3 | sing | 1.53Å | 1.53Å | |
C2 | O2 | sing | 1.43Å | 1.49Å | |
C2 | H2 | sing | 1.09Å | 1.11Å | |
C3 | C4 | sing | 1.53Å | 1.56Å | |
C3 | O3 | sing | 1.43Å | 1.49Å | |
C3 | H3 | sing | 1.09Å | 1.12Å | |
C4 | C5 | sing | 1.53Å | 1.51Å | |
C4 | O4 | sing | 1.43Å | 1.45Å | |
C4 | H4 | sing | 1.09Å | 1.11Å | |
C5 | C6 | sing | 1.51Å | 1.52Å | |
C5 | O5 | sing | 1.43Å | 1.49Å | |
C5 | H5 | sing | 1.09Å | 1.11Å | |
C6 | O6A | doub | 1.21Å | 1.25Å | |
C6 | O6B | sing | 1.34Å | 1.26Å | |
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 | |
O6B | HO6B | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | O1 | 110.0° | 109.4° |
C2 | C1 | O5 | 112.2° | 109.7° |
C2 | C1 | H1 | 109.1° | 109.4° |
C1 | C2 | C3 | 114.4° | 109.1° |
C1 | C2 | O2 | 100.4° | 109.6° |
C1 | C2 | H2 | 112.3° | 109.5° |
O1 | C1 | O5 | 114.3° | 109.4° |
O1 | C1 | H1 | 106.7° | 109.4° |
C1 | O1 | HO1 | 109.9° | 106.8° |
O5 | C1 | H1 | 104.1° | 109.4° |
C1 | O5 | C5 | 112.1° | 107.6° |
C3 | C2 | O2 | 109.4° | 109.5° |
C3 | C2 | H2 | 103.7° | 109.5° |
C2 | C3 | C4 | 116.9° | 108.6° |
C2 | C3 | O3 | 109.3° | 109.8° |
C2 | C3 | H3 | 104.9° | 109.7° |
O2 | C2 | H2 | 117.0° | 109.5° |
C2 | O2 | HO2 | 100.5° | 106.8° |
C4 | C3 | O3 | 110.9° | 109.6° |
C4 | C3 | H3 | 102.9° | 109.6° |
C3 | C4 | C5 | 110.1° | 109.0° |
C3 | C4 | O4 | 113.4° | 109.6° |
C3 | C4 | H4 | 108.1° | 109.6° |
O3 | C3 | H3 | 111.7° | 109.5° |
C3 | O3 | HO3 | 109.2° | 106.7° |
C5 | C4 | O4 | 114.3° | 109.5° |
C5 | C4 | H4 | 107.0° | 109.6° |
C4 | C5 | C6 | 110.0° | 109.3° |
C4 | C5 | O5 | 108.4° | 109.8° |
C4 | C5 | H5 | 110.3° | 109.4° |
O4 | C4 | H4 | 103.2° | 109.5° |
C4 | O4 | HO4 | 113.4° | 106.8° |
C6 | C5 | O5 | 110.9° | 109.5° |
C6 | C5 | H5 | 107.7° | 109.4° |
C5 | C6 | O6A | 114.3° | 120.0° |
C5 | C6 | O6B | 114.4° | 120.1° |
O5 | C5 | H5 | 109.4° | 109.5° |
O6A | C6 | O6B | 131.3° | 120.0° |
C6 | O6B | HO6B | 114.4° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | O1 | O5 | 127.3° | 120.2° |
C2 | C1 | O1 | H1 | 118.2° | 119.9° |
C2 | C1 | O5 | H1 | 117.8° | 120.0° |
C1 | C2 | C3 | O2 | 111.8° | 120.0° |
C1 | C2 | C3 | H2 | 122.6° | 119.9° |
C1 | C2 | O2 | H2 | 121.8° | 120.2° |
C1 | C2 | C3 | C4 | 34.5° | 53.8° |
C1 | C2 | C3 | O3 | 92.5° | 66.1° |
C1 | C2 | C3 | H3 | 147.7° | 173.5° |
C2 | C1 | O5 | C5 | 55.6° | 67.6° |
C2 | C1 | O1 | HO1 | 180.0° | 179.9° |
C1 | C2 | O2 | HO2 | 180.0° | 60.3° |
O1 | C1 | O5 | H1 | 116.1° | 119.9° |
O1 | C1 | C2 | C3 | 90.1° | 58.8° |
O1 | C1 | C2 | O2 | 152.8° | 178.7° |
O1 | C1 | C2 | H2 | 27.8° | 61.1° |
O1 | C1 | O5 | C5 | 70.5° | 52.5° |
O5 | C1 | C2 | C3 | 38.3° | 61.3° |
O5 | C1 | C2 | O2 | 78.8° | 58.7° |
O5 | C1 | C2 | H2 | 156.2° | 178.8° |
C1 | O5 | C5 | C4 | 66.8° | 67.6° |
C1 | O5 | C5 | C6 | 172.3° | 172.3° |
C1 | O5 | C5 | H5 | 53.5° | 52.4° |
O5 | C1 | O1 | HO1 | 52.8° | 59.8° |
H1 | C1 | C2 | C3 | 153.2° | 178.7° |
H1 | C1 | C2 | O2 | 36.1° | 61.4° |
H1 | C1 | C2 | H2 | 88.9° | 58.8° |
H1 | C1 | O5 | C5 | 173.5° | 172.4° |
H1 | C1 | O1 | HO1 | 61.8° | 60.1° |
C3 | C2 | O2 | H2 | 117.5° | 120.1° |
C2 | C3 | C4 | O3 | 126.2° | 120.0° |
C2 | C3 | C4 | H3 | 114.3° | 119.8° |
C2 | C3 | O3 | H3 | 115.5° | 120.5° |
C2 | C3 | C4 | C5 | 44.8° | 53.7° |
C2 | C3 | C4 | O4 | 84.7° | 66.2° |
C2 | C3 | C4 | H4 | 161.5° | 173.6° |
C3 | C2 | O2 | HO2 | 59.3° | 180.0° |
C2 | C3 | O3 | HO3 | 180.0° | 60.7° |
O2 | C2 | C3 | C4 | 77.3° | 66.3° |
O2 | C2 | C3 | O3 | 155.7° | 173.9° |
O2 | C2 | C3 | H3 | 35.9° | 53.5° |
H2 | C2 | C3 | C4 | 157.1° | 173.7° |
H2 | C2 | C3 | O3 | 30.1° | 53.8° |
H2 | C2 | C3 | H3 | 89.7° | 66.6° |
H2 | C2 | O2 | HO2 | 58.3° | 59.9° |
C4 | C3 | O3 | H3 | 114.2° | 120.2° |
C3 | C4 | C5 | O4 | 129.1° | 119.9° |
C3 | C4 | C5 | H4 | 117.3° | 119.9° |
C3 | C4 | O4 | H4 | 116.7° | 120.2° |
C3 | C4 | C5 | C6 | 179.4° | 178.6° |
C3 | C4 | C5 | O5 | 59.1° | 61.2° |
C3 | C4 | C5 | H5 | 60.6° | 58.9° |
C4 | C3 | O3 | HO3 | 49.7° | 180.0° |
C3 | C4 | O4 | HO4 | 180.0° | 179.6° |
O3 | C3 | C4 | C5 | 81.3° | 66.3° |
O3 | C3 | C4 | O4 | 149.1° | 173.8° |
O3 | C3 | C4 | H4 | 35.3° | 53.6° |
H3 | C3 | C4 | C5 | 159.1° | 173.5° |
H3 | C3 | C4 | O4 | 29.6° | 53.6° |
H3 | C3 | C4 | H4 | 84.2° | 66.6° |
H3 | C3 | O3 | HO3 | 64.5° | 59.8° |
C5 | C4 | O4 | H4 | 115.9° | 120.2° |
C4 | C5 | C6 | O5 | 119.9° | 120.3° |
C4 | C5 | C6 | H5 | 120.3° | 119.7° |
C4 | C5 | O5 | H5 | 120.4° | 120.1° |
C4 | C5 | C6 | O6A | 171.0° | 120.3° |
C4 | C5 | C6 | O6B | 10.1° | 59.7° |
C5 | C4 | O4 | HO4 | 52.6° | 60.0° |
O4 | C4 | C5 | C6 | 51.5° | 61.4° |
O4 | C4 | C5 | O5 | 69.9° | 58.7° |
O4 | C4 | C5 | H5 | 170.3° | 178.8° |
H4 | C4 | C5 | C6 | 62.1° | 58.8° |
H4 | C4 | C5 | O5 | 176.4° | 178.9° |
H4 | C4 | C5 | H5 | 56.7° | 61.0° |
H4 | C4 | O4 | HO4 | 63.3° | 60.2° |
C6 | C5 | O5 | H5 | 118.7° | 119.9° |
C5 | C6 | O6A | O6B | 178.7° | 179.9° |
C5 | C6 | O6B | HO6B | 179.9° | 180.0° |
O5 | C5 | C6 | O6A | 51.1° | 0.0° |
O5 | C5 | C6 | O6B | 130.0° | 180.0° |
H5 | C5 | C6 | O6A | 68.7° | 119.9° |
H5 | C5 | C6 | O6B | 110.3° | 60.0° |
O6A | C6 | O6B | HO6B | 1.3° | 0.1° |