DDL
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 | 1.43Å | |
C1 | O5 | sing | 1.42Å | 1.43Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C2 | C3 | sing | 1.53Å | 1.56Å | |
C2 | H2 | sing | 1.09Å | 1.10Å | |
C2 | H22 | sing | 1.09Å | 1.10Å | |
C3 | C4 | sing | 1.53Å | 1.53Å | |
C3 | O3 | sing | 1.43Å | 1.44Å | |
C3 | H3 | sing | 1.09Å | 1.10Å | |
C4 | C5 | sing | 1.53Å | 1.52Å | |
C4 | O4 | sing | 1.43Å | 1.41Å | |
C4 | H4 | sing | 1.09Å | 1.10Å | |
C5 | C6 | sing | 1.53Å | 1.55Å | |
C5 | O5 | sing | 1.43Å | 1.43Å | |
C5 | H5 | sing | 1.09Å | 1.10Å | |
C6 | H61 | sing | 1.09Å | 1.10Å | |
C6 | H62 | sing | 1.09Å | 1.10Å | |
C6 | H63 | sing | 1.09Å | 1.10Å | |
O1 | HO1 | sing | 0.97Å | 0.95Å | |
O3 | HO3 | sing | 0.97Å | 0.95Å | |
O4 | HO4 | sing | 0.97Å | 0.96Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | O1 | 107.2° | 109.4° |
C2 | C1 | O5 | 109.8° | 109.8° |
C2 | C1 | H1 | 110.9° | 109.4° |
C1 | C2 | C3 | 108.4° | 109.0° |
C1 | C2 | H2 | 105.7° | 109.6° |
C1 | C2 | H22 | 107.1° | 109.5° |
O1 | C1 | O5 | 110.4° | 109.5° |
O1 | C1 | H1 | 109.6° | 109.4° |
C1 | O1 | HO1 | 107.2° | 106.8° |
O5 | C1 | H1 | 108.8° | 109.4° |
C1 | O5 | C5 | 116.4° | 107.6° |
C3 | C2 | H2 | 110.3° | 109.6° |
C3 | C2 | H22 | 110.0° | 109.5° |
C2 | C3 | C4 | 108.0° | 108.7° |
C2 | C3 | O3 | 111.6° | 109.6° |
C2 | C3 | H3 | 113.6° | 109.6° |
H2 | C2 | H22 | 114.9° | 109.5° |
C4 | C3 | O3 | 109.1° | 109.7° |
C4 | C3 | H3 | 106.6° | 109.7° |
C3 | C4 | C5 | 111.3° | 109.0° |
C3 | C4 | O4 | 111.0° | 109.5° |
C3 | C4 | H4 | 107.7° | 109.6° |
O3 | C3 | H3 | 107.8° | 109.6° |
C3 | O3 | HO3 | 111.5° | 106.8° |
C5 | C4 | O4 | 110.4° | 109.7° |
C5 | C4 | H4 | 105.7° | 109.5° |
C4 | C5 | C6 | 113.6° | 109.4° |
C4 | C5 | O5 | 109.8° | 109.8° |
C4 | C5 | H5 | 104.9° | 109.4° |
O4 | C4 | H4 | 110.6° | 109.5° |
C4 | O4 | HO4 | 109.3° | 106.8° |
C6 | C5 | O5 | 108.5° | 109.4° |
C6 | C5 | H5 | 110.7° | 109.4° |
C5 | C6 | H61 | 111.1° | 109.6° |
C5 | C6 | H62 | 112.2° | 109.4° |
C5 | C6 | H63 | 110.0° | 109.5° |
O5 | C5 | H5 | 109.2° | 109.4° |
H61 | C6 | H62 | 108.4° | 109.4° |
H61 | C6 | H63 | 107.2° | 109.4° |
H62 | C6 | H63 | 107.6° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | O1 | O5 | 119.6° | 120.4° |
C2 | C1 | O1 | H1 | 120.5° | 119.7° |
C2 | C1 | O5 | H1 | 121.6° | 120.1° |
C1 | C2 | C3 | H2 | 115.3° | 120.0° |
C1 | C2 | C3 | H22 | 116.9° | 119.8° |
C1 | C2 | H2 | H22 | 117.9° | 120.2° |
C1 | C2 | C3 | C4 | 57.8° | 53.7° |
C1 | C2 | C3 | O3 | 177.7° | 173.6° |
C1 | C2 | C3 | H3 | 60.3° | 66.1° |
C2 | C1 | O5 | C5 | 58.5° | 67.5° |
C2 | C1 | O1 | HO1 | 179.9° | 179.6° |
O1 | C1 | O5 | H1 | 120.4° | 119.8° |
O1 | C1 | C2 | C3 | 177.2° | 178.7° |
O1 | C1 | C2 | H2 | 58.9° | 58.7° |
O1 | C1 | C2 | H22 | 64.1° | 61.5° |
O1 | C1 | O5 | C5 | 176.5° | 172.4° |
O5 | C1 | C2 | C3 | 57.2° | 61.1° |
O5 | C1 | C2 | H2 | 61.1° | 178.9° |
O5 | C1 | C2 | H22 | 175.9° | 58.6° |
C1 | O5 | C5 | C4 | 56.5° | 67.6° |
C1 | O5 | C5 | C6 | 178.9° | 172.3° |
C1 | O5 | C5 | H5 | 58.1° | 52.5° |
O5 | C1 | O1 | HO1 | 60.5° | 60.0° |
H1 | C1 | C2 | C3 | 63.1° | 58.9° |
H1 | C1 | C2 | H2 | 178.6° | 61.1° |
H1 | C1 | C2 | H22 | 55.6° | 178.7° |
H1 | C1 | O5 | C5 | 63.1° | 52.5° |
H1 | C1 | O1 | HO1 | 59.4° | 59.9° |
C3 | C2 | H2 | H22 | 125.1° | 120.1° |
C2 | C3 | C4 | O3 | 121.4° | 119.9° |
C2 | C3 | C4 | H3 | 122.5° | 119.7° |
C2 | C3 | O3 | H3 | 125.4° | 120.3° |
C2 | C3 | C4 | C5 | 57.5° | 53.8° |
C2 | C3 | C4 | O4 | 65.9° | 66.3° |
C2 | C3 | C4 | H4 | 172.9° | 173.6° |
C2 | C3 | O3 | HO3 | 180.0° | 59.9° |
H2 | C2 | C3 | C4 | 57.5° | 173.7° |
H2 | C2 | C3 | O3 | 62.4° | 66.4° |
H2 | C2 | C3 | H3 | 175.6° | 53.9° |
H22 | C2 | C3 | C4 | 174.6° | 66.1° |
H22 | C2 | C3 | O3 | 65.5° | 53.8° |
H22 | C2 | C3 | H3 | 56.6° | 174.1° |
C4 | C3 | O3 | H3 | 115.4° | 120.5° |
C3 | C4 | C5 | O4 | 123.8° | 119.9° |
C3 | C4 | C5 | H4 | 116.6° | 119.8° |
C3 | C4 | O4 | H4 | 119.4° | 120.2° |
C3 | C4 | C5 | C6 | 176.8° | 178.6° |
C3 | C4 | C5 | O5 | 55.1° | 61.3° |
C3 | C4 | C5 | H5 | 62.1° | 58.7° |
C4 | C3 | O3 | HO3 | 60.8° | 179.2° |
C3 | C4 | O4 | HO4 | 60.6° | 60.0° |
O3 | C3 | C4 | C5 | 178.9° | 173.7° |
O3 | C3 | C4 | O4 | 55.5° | 53.6° |
O3 | C3 | C4 | H4 | 65.7° | 66.6° |
H3 | C3 | C4 | C5 | 64.9° | 65.9° |
H3 | C3 | C4 | O4 | 171.6° | 174.0° |
H3 | C3 | C4 | H4 | 50.5° | 53.8° |
H3 | C3 | O3 | HO3 | 54.6° | 60.3° |
C5 | C4 | O4 | H4 | 116.6° | 120.2° |
C4 | C5 | C6 | O5 | 122.4° | 120.3° |
C4 | C5 | C6 | H5 | 117.7° | 119.9° |
C4 | C5 | O5 | H5 | 114.5° | 120.1° |
C4 | C5 | C6 | H61 | 178.5° | 179.9° |
C4 | C5 | C6 | H62 | 56.9° | 59.9° |
C4 | C5 | C6 | H63 | 62.9° | 60.1° |
C5 | C4 | O4 | HO4 | 63.3° | 179.6° |
O4 | C4 | C5 | C6 | 53.0° | 61.4° |
O4 | C4 | C5 | O5 | 68.6° | 58.6° |
O4 | C4 | C5 | H5 | 174.1° | 178.7° |
H4 | C4 | C5 | C6 | 66.6° | 58.8° |
H4 | C4 | C5 | O5 | 171.8° | 178.9° |
H4 | C4 | C5 | H5 | 54.5° | 61.1° |
H4 | C4 | O4 | HO4 | 179.9° | 60.2° |
C6 | C5 | O5 | H5 | 120.8° | 119.8° |
C5 | C6 | H61 | H62 | 123.7° | 120.0° |
C5 | C6 | H61 | H63 | 120.3° | 120.1° |
C5 | C6 | H62 | H63 | 121.2° | 120.0° |
O5 | C5 | C6 | H61 | 59.1° | 59.9° |
O5 | C5 | C6 | H62 | 179.3° | 179.8° |
O5 | C5 | C6 | H63 | 59.5° | 60.2° |
H5 | C5 | C6 | H61 | 60.7° | 59.9° |
H5 | C5 | C6 | H62 | 60.8° | 60.0° |
H5 | C5 | C6 | H63 | 179.4° | 180.0° |
H61 | C6 | H62 | H63 | 115.7° | 119.9° |