Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | O1 | sing | 1.43Å | 1.40Å | |
C1 | C2 | sing | 1.53Å | 1.54Å | |
C1 | O5 | sing | 1.43Å | 1.43Å | |
C1 | H1 | sing | 1.09Å | 1.12Å | |
CM | O1 | sing | 1.43Å | 1.44Å | |
CM | HM1 | sing | 1.09Å | 1.11Å | |
CM | HM2 | sing | 1.09Å | 1.11Å | |
CM | HM3 | sing | 1.09Å | 1.12Å | |
C2 | O2 | sing | 1.43Å | 1.42Å | |
C2 | C3 | sing | 1.53Å | 1.53Å | |
C2 | H2 | sing | 1.09Å | 1.12Å | |
O2 | HO2 | sing | 0.97Å | 0.95Å | |
C3 | O3 | sing | 1.43Å | 1.42Å | |
C3 | C4 | sing | 1.53Å | 1.53Å | |
C3 | H3 | sing | 1.09Å | 1.11Å | |
O3 | HO3 | sing | 0.97Å | 0.95Å | |
C4 | O4 | sing | 1.43Å | 1.42Å | |
C4 | C5 | sing | 1.53Å | 1.54Å | |
C4 | H4 | sing | 1.09Å | 1.11Å | |
O4 | HO4 | sing | 0.97Å | 0.95Å | |
C5 | O5 | sing | 1.43Å | 1.44Å | |
C5 | C6 | sing | 1.53Å | 1.51Å | |
C5 | H5 | sing | 1.09Å | 1.11Å | |
C6 | H61 | sing | 1.09Å | 1.11Å | |
C6 | H62 | sing | 1.09Å | 1.12Å | |
C6 | H63 | sing | 1.09Å | 1.11Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O1 | C1 | C2 | 109.8° | 109.4° |
O1 | C1 | O5 | 112.1° | 109.4° |
O1 | C1 | H1 | 107.7° | 109.4° |
C1 | O1 | CM | 114.5° | 106.8° |
C2 | C1 | O5 | 110.2° | 109.7° |
C2 | C1 | H1 | 109.7° | 109.4° |
C1 | C2 | O2 | 109.9° | 109.5° |
C1 | C2 | C3 | 110.0° | 109.1° |
C1 | C2 | H2 | 109.0° | 109.6° |
O5 | C1 | H1 | 107.3° | 109.4° |
C1 | O5 | C5 | 114.7° | 107.6° |
O1 | CM | HM1 | 114.5° | 109.5° |
O1 | CM | HM2 | 110.3° | 109.4° |
O1 | CM | HM3 | 110.3° | 109.5° |
HM1 | CM | HM2 | 110.4° | 109.4° |
HM1 | CM | HM3 | 110.4° | 109.5° |
HM2 | CM | HM3 | 99.9° | 109.6° |
O2 | C2 | C3 | 109.7° | 109.6° |
O2 | C2 | H2 | 109.2° | 109.6° |
C2 | O2 | HO2 | 109.9° | 106.8° |
C3 | C2 | H2 | 109.1° | 109.5° |
C2 | C3 | O3 | 109.9° | 109.8° |
C2 | C3 | C4 | 109.9° | 108.6° |
C2 | C3 | H3 | 109.1° | 109.6° |
O3 | C3 | C4 | 110.0° | 109.6° |
O3 | C3 | H3 | 109.0° | 109.6° |
C3 | O3 | HO3 | 109.9° | 106.8° |
C4 | C3 | H3 | 109.0° | 109.6° |
C3 | C4 | O4 | 109.6° | 109.6° |
C3 | C4 | C5 | 109.7° | 109.0° |
C3 | C4 | H4 | 109.3° | 109.5° |
O4 | C4 | C5 | 109.7° | 109.6° |
O4 | C4 | H4 | 109.3° | 109.5° |
C4 | O4 | HO4 | 109.7° | 106.8° |
C5 | C4 | H4 | 109.2° | 109.6° |
C4 | C5 | O5 | 110.1° | 109.8° |
C4 | C5 | C6 | 113.0° | 109.4° |
C4 | C5 | H5 | 105.8° | 109.4° |
O5 | C5 | C6 | 106.8° | 109.4° |
O5 | C5 | H5 | 112.1° | 109.3° |
C6 | C5 | H5 | 109.2° | 109.4° |
C5 | C6 | H61 | 113.0° | 109.5° |
C5 | C6 | H62 | 110.9° | 109.5° |
C5 | C6 | H63 | 110.9° | 109.5° |
H61 | C6 | H62 | 110.9° | 109.5° |
H61 | C6 | H63 | 111.0° | 109.5° |
H62 | C6 | H63 | 99.3° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O1 | C1 | C2 | O5 | 123.9° | 120.1° |
O1 | C1 | C2 | H1 | 118.2° | 119.9° |
O1 | C1 | O5 | H1 | 118.1° | 119.9° |
C1 | O1 | CM | HM1 | 180.0° | 180.0° |
C1 | O1 | CM | HM2 | 54.7° | 60.1° |
C1 | O1 | CM | HM3 | 54.7° | 60.0° |
O1 | C1 | C2 | O2 | 52.6° | 61.1° |
O1 | C1 | C2 | C3 | 68.3° | 58.8° |
O1 | C1 | C2 | H2 | 172.2° | 178.7° |
O1 | C1 | O5 | C5 | 63.6° | 52.5° |
C2 | C1 | O5 | H1 | 119.4° | 120.1° |
C2 | C1 | O1 | CM | 164.7° | 179.9° |
C1 | C2 | O2 | C3 | 121.0° | 119.6° |
C1 | C2 | O2 | H2 | 119.4° | 120.2° |
C1 | C2 | C3 | H2 | 119.5° | 119.9° |
C1 | C2 | O2 | HO2 | 180.0° | 60.4° |
C1 | C2 | C3 | O3 | 176.3° | 173.6° |
C1 | C2 | C3 | C4 | 55.1° | 53.8° |
C1 | C2 | C3 | H3 | 64.3° | 66.0° |
C2 | C1 | O5 | C5 | 59.0° | 67.5° |
O5 | C1 | O1 | CM | 72.5° | 59.8° |
O5 | C1 | C2 | O2 | 176.6° | 178.8° |
O5 | C1 | C2 | C3 | 55.7° | 61.3° |
O5 | C1 | C2 | H2 | 63.9° | 58.6° |
C1 | O5 | C5 | C4 | 59.3° | 67.6° |
C1 | O5 | C5 | C6 | 177.7° | 172.3° |
C1 | O5 | C5 | H5 | 58.2° | 52.5° |
H1 | C1 | O1 | CM | 45.3° | 60.0° |
H1 | C1 | C2 | O2 | 65.6° | 58.8° |
H1 | C1 | C2 | C3 | 173.5° | 178.7° |
H1 | C1 | C2 | H2 | 54.0° | 61.4° |
H1 | C1 | O5 | C5 | 178.4° | 172.4° |
O1 | CM | HM1 | HM2 | 125.2° | 119.9° |
O1 | CM | HM1 | HM3 | 125.3° | 120.0° |
O1 | CM | HM2 | HM3 | 116.2° | 120.1° |
HM1 | CM | HM2 | HM3 | 116.3° | 120.0° |
O2 | C2 | C3 | H2 | 119.5° | 120.2° |
O2 | C2 | C3 | O3 | 62.7° | 66.5° |
O2 | C2 | C3 | C4 | 176.1° | 173.7° |
O2 | C2 | C3 | H3 | 56.7° | 53.9° |
C3 | C2 | O2 | HO2 | 59.0° | 180.0° |
C2 | C3 | O3 | C4 | 121.1° | 119.2° |
C2 | C3 | O3 | H3 | 119.4° | 120.4° |
C2 | C3 | C4 | H3 | 119.5° | 119.8° |
C2 | C3 | O3 | HO3 | 180.0° | 60.8° |
C2 | C3 | C4 | O4 | 65.2° | 66.2° |
C2 | C3 | C4 | C5 | 55.3° | 53.7° |
C2 | C3 | C4 | H4 | 175.0° | 173.6° |
H2 | C2 | O2 | HO2 | 60.5° | 59.8° |
H2 | C2 | C3 | O3 | 56.8° | 53.7° |
H2 | C2 | C3 | C4 | 64.3° | 66.1° |
H2 | C2 | C3 | H3 | 176.2° | 174.1° |
O3 | C3 | C4 | H3 | 119.4° | 120.3° |
O3 | C3 | C4 | O4 | 55.9° | 53.7° |
O3 | C3 | C4 | C5 | 176.4° | 173.6° |
O3 | C3 | C4 | H4 | 63.9° | 66.5° |
C4 | C3 | O3 | HO3 | 58.8° | 180.0° |
C3 | C4 | O4 | C5 | 120.5° | 119.6° |
C3 | C4 | O4 | H4 | 119.7° | 120.2° |
C3 | C4 | C5 | H4 | 119.8° | 119.8° |
C3 | C4 | O4 | HO4 | 180.0° | 179.6° |
C3 | C4 | C5 | O5 | 55.8° | 61.2° |
C3 | C4 | C5 | C6 | 175.2° | 178.7° |
C3 | C4 | C5 | H5 | 65.4° | 58.8° |
H3 | C3 | O3 | HO3 | 60.6° | 59.7° |
H3 | C3 | C4 | O4 | 175.3° | 174.0° |
H3 | C3 | C4 | C5 | 64.2° | 66.1° |
H3 | C3 | C4 | H4 | 55.5° | 53.8° |
O4 | C4 | C5 | H4 | 119.8° | 120.2° |
O4 | C4 | C5 | O5 | 64.6° | 58.8° |
O4 | C4 | C5 | C6 | 54.7° | 61.4° |
O4 | C4 | C5 | H5 | 174.1° | 178.8° |
C5 | C4 | O4 | HO4 | 59.5° | 60.0° |
C4 | C5 | O5 | C6 | 123.0° | 120.1° |
C4 | C5 | O5 | H5 | 117.4° | 120.1° |
C4 | C5 | C6 | H5 | 117.4° | 119.8° |
C4 | C5 | C6 | H61 | 180.0° | 179.7° |
C4 | C5 | C6 | H62 | 54.7° | 60.3° |
C4 | C5 | C6 | H63 | 54.7° | 59.7° |
H4 | C4 | O4 | HO4 | 60.3° | 60.3° |
H4 | C4 | C5 | O5 | 175.6° | 178.9° |
H4 | C4 | C5 | C6 | 65.1° | 58.8° |
H4 | C4 | C5 | H5 | 54.3° | 61.0° |
O5 | C5 | C6 | H5 | 121.4° | 119.8° |
O5 | C5 | C6 | H61 | 58.7° | 60.0° |
O5 | C5 | C6 | H62 | 66.5° | 60.1° |
O5 | C5 | C6 | H63 | 175.9° | 180.0° |
C5 | C6 | H61 | H62 | 125.2° | 120.0° |
C5 | C6 | H61 | H63 | 125.3° | 120.0° |
C5 | C6 | H62 | H63 | 116.8° | 120.0° |
H5 | C5 | C6 | H61 | 62.6° | 59.8° |
H5 | C5 | C6 | H62 | 172.1° | 179.9° |
H5 | C5 | C6 | H63 | 62.7° | 60.2° |
H61 | C6 | H62 | H63 | 116.8° | 120.0° |