Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O5 | C1 | sing | 1.42Å | 1.40Å | |
O5 | C5 | sing | 1.43Å | 1.40Å | |
O1 | C1 | sing | 1.43Å | 1.41Å | |
O1 | HO1 | sing | 0.97Å | 0.95Å | |
C1 | C2 | sing | 1.53Å | 1.52Å | |
C1 | H1 | sing | 1.09Å | 1.08Å | |
C2 | C3 | sing | 1.53Å | 1.52Å | |
C2 | H21 | sing | 1.09Å | 1.09Å | |
C2 | H22 | sing | 1.09Å | 1.09Å | |
C3 | O3 | sing | 1.43Å | 1.41Å | |
C3 | C3M | sing | 1.53Å | 1.51Å | |
C3 | C4 | sing | 1.53Å | 1.53Å | |
O3 | HO3 | sing | 0.97Å | 0.94Å | |
C3M | H3M1 | sing | 1.09Å | 1.12Å | |
C3M | H3M2 | sing | 1.09Å | 1.11Å | |
C3M | H3M3 | sing | 1.09Å | 1.11Å | |
C4 | O4 | sing | 1.43Å | 1.42Å | |
C4 | C5 | sing | 1.53Å | 1.52Å | |
C4 | H4 | sing | 1.09Å | 1.08Å | |
O4 | HO4 | sing | 0.97Å | 0.76Å | |
C5 | C6 | sing | 1.53Å | 1.53Å | |
C5 | H5 | sing | 1.09Å | 1.10Å | |
C6 | H61 | sing | 1.09Å | 1.11Å | |
C6 | H62 | sing | 1.09Å | 1.11Å | |
C6 | H63 | sing | 1.09Å | 1.11Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C1 | O5 | C5 | 112.0° | 107.6° |
O5 | C1 | O1 | 109.6° | 109.5° |
O5 | C1 | C2 | 112.0° | 109.8° |
O5 | C1 | H1 | 105.0° | 109.5° |
O5 | C5 | C4 | 105.2° | 109.8° |
O5 | C5 | C6 | 108.7° | 109.4° |
O5 | C5 | H5 | 108.4° | 109.4° |
C1 | O1 | HO1 | 109.6° | 106.8° |
O1 | C1 | C2 | 107.4° | 109.4° |
O1 | C1 | H1 | 115.4° | 109.4° |
C2 | C1 | H1 | 107.6° | 109.4° |
C1 | C2 | C3 | 111.8° | 109.0° |
C1 | C2 | H21 | 110.3° | 109.5° |
C1 | C2 | H22 | 106.2° | 109.5° |
C3 | C2 | H21 | 112.4° | 109.6° |
C3 | C2 | H22 | 110.7° | 109.6° |
C2 | C3 | O3 | 109.5° | 109.6° |
C2 | C3 | C3M | 107.8° | 109.6° |
C2 | C3 | C4 | 107.7° | 108.7° |
H21 | C2 | H22 | 105.0° | 109.6° |
O3 | C3 | C3M | 106.6° | 109.6° |
O3 | C3 | C4 | 111.8° | 109.8° |
C3 | O3 | HO3 | 109.6° | 106.8° |
C3M | C3 | C4 | 113.3° | 109.6° |
C3 | C3M | H3M1 | 112.8° | 109.5° |
C3 | C3M | H3M2 | 107.8° | 109.5° |
C3 | C3M | H3M3 | 112.8° | 109.4° |
C3 | C4 | O4 | 114.0° | 109.6° |
C3 | C4 | C5 | 110.8° | 109.0° |
C3 | C4 | H4 | 105.8° | 109.5° |
H3M1 | C3M | H3M2 | 112.8° | 109.5° |
H3M1 | C3M | H3M3 | 97.6° | 109.5° |
H3M2 | C3M | H3M3 | 112.8° | 109.5° |
O4 | C4 | C5 | 113.3° | 109.6° |
O4 | C4 | H4 | 109.1° | 109.5° |
C4 | O4 | HO4 | 121.1° | 106.8° |
C5 | C4 | H4 | 102.9° | 109.6° |
C4 | C5 | C6 | 116.0° | 109.5° |
C4 | C5 | H5 | 108.6° | 109.5° |
C6 | C5 | H5 | 109.7° | 109.4° |
C5 | C6 | H61 | 112.5° | 109.5° |
C5 | C6 | H62 | 108.7° | 109.5° |
C5 | C6 | H63 | 112.5° | 109.5° |
H61 | C6 | H62 | 112.4° | 109.5° |
H61 | C6 | H63 | 98.0° | 109.4° |
H62 | C6 | H63 | 112.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O5 | C1 | O1 | C2 | 121.9° | 120.3° |
O5 | C1 | O1 | H1 | 118.2° | 119.9° |
O5 | C1 | O1 | HO1 | 180.0° | 60.0° |
O5 | C1 | C2 | H1 | 114.9° | 120.1° |
O5 | C1 | C2 | C3 | 50.5° | 61.2° |
O5 | C1 | C2 | H21 | 176.4° | 178.9° |
O5 | C1 | C2 | H22 | 70.3° | 58.6° |
C1 | O5 | C5 | C4 | 68.1° | 67.6° |
C1 | O5 | C5 | C6 | 167.1° | 172.3° |
C1 | O5 | C5 | H5 | 47.9° | 52.5° |
C5 | O5 | C1 | O1 | 178.6° | 172.4° |
C5 | O5 | C1 | C2 | 62.3° | 67.5° |
C5 | O5 | C1 | H1 | 54.2° | 52.5° |
O5 | C5 | C4 | C3 | 65.3° | 61.3° |
O5 | C5 | C4 | O4 | 165.0° | 178.8° |
O5 | C5 | C4 | C6 | 120.1° | 120.1° |
O5 | C5 | C4 | H5 | 115.8° | 120.0° |
O5 | C5 | C4 | H4 | 47.3° | 58.6° |
O5 | C5 | C6 | H5 | 118.3° | 119.8° |
O5 | C5 | C6 | H61 | 54.8° | 59.8° |
O5 | C5 | C6 | H62 | 180.0° | 179.8° |
O5 | C5 | C6 | H63 | 54.7° | 60.2° |
O1 | C1 | C2 | H1 | 124.7° | 119.8° |
O1 | C1 | C2 | C3 | 170.8° | 178.6° |
O1 | C1 | C2 | H21 | 63.3° | 58.8° |
O1 | C1 | C2 | H22 | 50.0° | 61.5° |
HO1 | O1 | C1 | C2 | 58.1° | 179.7° |
HO1 | O1 | C1 | H1 | 61.8° | 59.9° |
C1 | C2 | C3 | H21 | 124.7° | 119.8° |
C1 | C2 | C3 | H22 | 118.2° | 119.8° |
C1 | C2 | H21 | H22 | 114.1° | 120.2° |
C1 | C2 | C3 | O3 | 74.8° | 66.3° |
C1 | C2 | C3 | C3M | 169.7° | 173.5° |
C1 | C2 | C3 | C4 | 47.0° | 53.7° |
H1 | C1 | C2 | C3 | 64.4° | 58.9° |
H1 | C1 | C2 | H21 | 61.5° | 61.0° |
H1 | C1 | C2 | H22 | 174.8° | 178.8° |
C3 | C2 | H21 | H22 | 120.4° | 120.3° |
C2 | C3 | O3 | C3M | 116.4° | 120.3° |
C2 | C3 | O3 | C4 | 119.3° | 119.3° |
C2 | C3 | C3M | C4 | 119.1° | 119.1° |
C2 | C3 | O3 | HO3 | 167.6° | 60.0° |
C2 | C3 | C3M | H3M1 | 54.7° | 60.0° |
C2 | C3 | C3M | H3M2 | 180.0° | 60.0° |
C2 | C3 | C3M | H3M3 | 54.7° | 180.0° |
C2 | C3 | C4 | O4 | 175.0° | 173.7° |
C2 | C3 | C4 | C5 | 55.8° | 53.8° |
C2 | C3 | C4 | H4 | 55.1° | 66.1° |
H21 | C2 | C3 | O3 | 50.0° | 53.6° |
H21 | C2 | C3 | C3M | 65.6° | 66.7° |
H21 | C2 | C3 | C4 | 171.8° | 173.6° |
H22 | C2 | C3 | O3 | 167.1° | 173.9° |
H22 | C2 | C3 | C3M | 51.5° | 53.7° |
H22 | C2 | C3 | C4 | 71.1° | 66.1° |
O3 | C3 | C3M | C4 | 123.4° | 120.6° |
O3 | C3 | C3M | H3M1 | 172.2° | 60.3° |
O3 | C3 | C3M | H3M2 | 62.5° | 179.7° |
O3 | C3 | C3M | H3M3 | 62.7° | 59.7° |
O3 | C3 | C4 | O4 | 64.7° | 53.9° |
O3 | C3 | C4 | C5 | 64.6° | 66.0° |
O3 | C3 | C4 | H4 | 175.4° | 174.0° |
C3M | C3 | O3 | HO3 | 76.1° | 60.3° |
C3 | C3M | H3M1 | H3M2 | 122.5° | 120.0° |
C3 | C3M | H3M1 | H3M3 | 118.8° | 120.0° |
C3 | C3M | H3M2 | H3M3 | 125.3° | 120.0° |
C3M | C3 | C4 | O4 | 55.8° | 66.6° |
C3M | C3 | C4 | C5 | 175.0° | 173.5° |
C3M | C3 | C4 | H4 | 64.1° | 53.6° |
C4 | C3 | O3 | HO3 | 48.3° | 179.3° |
C4 | C3 | C3M | H3M1 | 64.4° | 179.1° |
C4 | C3 | C3M | H3M2 | 60.9° | 59.1° |
C4 | C3 | C3M | H3M3 | 173.9° | 60.9° |
C3 | C4 | O4 | C5 | 128.0° | 119.6° |
C3 | C4 | O4 | H4 | 118.0° | 120.2° |
C3 | C4 | C5 | H4 | 112.7° | 119.9° |
C3 | C4 | O4 | HO4 | 50.1° | 179.9° |
C3 | C4 | C5 | C6 | 174.5° | 178.6° |
C3 | C4 | C5 | H5 | 50.5° | 58.7° |
H3M1 | C3M | H3M2 | H3M3 | 109.5° | 120.0° |
O4 | C4 | C5 | H4 | 117.7° | 120.2° |
O4 | C4 | C5 | C6 | 44.9° | 58.7° |
O4 | C4 | C5 | H5 | 79.1° | 61.2° |
C5 | C4 | O4 | HO4 | 77.9° | 60.3° |
C4 | C5 | C6 | H5 | 123.5° | 119.9° |
C4 | C5 | C6 | H61 | 173.0° | 179.9° |
C4 | C5 | C6 | H62 | 61.8° | 59.8° |
C4 | C5 | C6 | H63 | 63.5° | 60.1° |
H4 | C4 | O4 | HO4 | 168.1° | 59.9° |
H4 | C4 | C5 | C6 | 72.8° | 61.5° |
H4 | C4 | C5 | H5 | 163.2° | 178.6° |
C5 | C6 | H61 | H62 | 123.2° | 120.1° |
C5 | C6 | H61 | H63 | 118.4° | 120.0° |
C5 | C6 | H62 | H63 | 125.3° | 120.0° |
H5 | C5 | C6 | H61 | 63.5° | 60.0° |
H5 | C5 | C6 | H62 | 61.7° | 60.1° |
H5 | C5 | C6 | H63 | 173.0° | 179.9° |
H61 | C6 | H62 | H63 | 109.5° | 119.9° |