QDK
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | O1 | sing | 1.43Å | 1.49Å | |
C1 | C2 | sing | 1.51Å | 1.53Å | |
C2 | O2 | doub | 1.21Å | 1.24Å | |
C2 | C3 | sing | 1.51Å | 1.58Å | |
C3 | O3 | sing | 1.43Å | 1.45Å | |
C3 | C4 | sing | 1.53Å | 1.58Å | |
C4 | O4 | sing | 1.43Å | 1.46Å | |
C4 | C5 | sing | 1.53Å | 1.51Å | |
C5 | O5 | sing | 1.43Å | 1.45Å | |
C1 | H11 | sing | 1.09Å | 1.10Å | |
C1 | H12 | sing | 1.09Å | 1.10Å | |
O1 | HO1 | sing | 0.97Å | 0.95Å | |
C3 | H3 | sing | 1.09Å | 1.10Å | |
O3 | HO3 | sing | 0.97Å | 0.95Å | |
C4 | H4 | sing | 1.09Å | 1.10Å | |
O4 | HO4 | sing | 0.97Å | 0.95Å | |
C5 | H51 | sing | 1.09Å | 1.10Å | |
C5 | H52 | sing | 1.09Å | 1.10Å | |
O5 | HO5 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O1 | C1 | C2 | 109.4° | 109.4° |
O1 | C1 | H11 | 109.5° | 109.5° |
O1 | C1 | H12 | 109.5° | 109.5° |
C1 | O1 | HO1 | 109.5° | 114.0° |
C1 | C2 | O2 | 117.6° | 120.0° |
C1 | C2 | C3 | 121.7° | 120.0° |
C2 | C1 | H11 | 109.5° | 109.4° |
C2 | C1 | H12 | 109.5° | 109.5° |
O2 | C2 | C3 | 120.5° | 120.0° |
C2 | C3 | O3 | 109.5° | 109.5° |
C2 | C3 | C4 | 113.1° | 109.5° |
C2 | C3 | H3 | 106.5° | 109.5° |
O3 | C3 | C4 | 108.2° | 109.5° |
O3 | C3 | H3 | 111.6° | 109.4° |
C3 | O3 | HO3 | 109.5° | 114.0° |
C3 | C4 | O4 | 110.1° | 109.5° |
C3 | C4 | C5 | 112.3° | 109.5° |
C4 | C3 | H3 | 107.9° | 109.5° |
C3 | C4 | H4 | 106.0° | 109.5° |
O4 | C4 | C5 | 105.8° | 109.4° |
O4 | C4 | H4 | 112.4° | 109.5° |
C4 | O4 | HO4 | 109.5° | 114.0° |
C4 | C5 | O5 | 106.8° | 109.5° |
C5 | C4 | H4 | 110.3° | 109.4° |
C4 | C5 | H51 | 110.4° | 109.5° |
C4 | C5 | H52 | 110.4° | 109.5° |
O5 | C5 | H51 | 110.3° | 109.5° |
O5 | C5 | H52 | 110.4° | 109.5° |
C5 | O5 | HO5 | 109.5° | 113.9° |
H11 | C1 | H12 | 109.5° | 109.5° |
H51 | C5 | H52 | 108.6° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O1 | C1 | C2 | H11 | 120.0° | 120.0° |
O1 | C1 | C2 | H12 | 120.0° | 120.0° |
O1 | C1 | C2 | O2 | 34.1° | 0.0° |
O1 | C1 | C2 | C3 | 141.3° | 180.0° |
O1 | C1 | H11 | H12 | 120.0° | 120.1° |
C1 | C2 | O2 | C3 | 175.5° | 179.9° |
C1 | C2 | C3 | O3 | 158.4° | 165.0° |
C1 | C2 | C3 | C4 | 37.6° | 75.0° |
C2 | C1 | H11 | H12 | 120.0° | 120.0° |
C2 | C1 | O1 | HO1 | 15.1° | 180.0° |
C1 | C2 | C3 | H3 | 80.8° | 45.1° |
O2 | C2 | C3 | O3 | 26.3° | 15.0° |
O2 | C2 | C3 | C4 | 147.1° | 104.9° |
O2 | C2 | C1 | H11 | 85.9° | 120.0° |
O2 | C2 | C1 | H12 | 154.1° | 120.0° |
O2 | C2 | C3 | H3 | 94.5° | 135.0° |
C2 | C3 | O3 | C4 | 123.7° | 120.0° |
C2 | C3 | O3 | H3 | 117.7° | 120.0° |
C2 | C3 | C4 | H3 | 117.6° | 120.1° |
C2 | C3 | C4 | O4 | 177.3° | 60.0° |
C2 | C3 | C4 | C5 | 65.1° | 180.0° |
C3 | C2 | C1 | H11 | 98.7° | 60.0° |
C3 | C2 | C1 | H12 | 21.3° | 60.0° |
C2 | C3 | O3 | HO3 | 11.2° | 60.0° |
C2 | C3 | C4 | H4 | 55.4° | 60.0° |
O3 | C3 | C4 | H3 | 120.9° | 119.9° |
O3 | C3 | C4 | O4 | 61.2° | 180.0° |
O3 | C3 | C4 | C5 | 56.4° | 60.0° |
O3 | C3 | C4 | H4 | 176.9° | 60.0° |
C3 | C4 | O4 | C5 | 121.5° | 120.0° |
C3 | C4 | O4 | H4 | 118.0° | 120.1° |
C3 | C4 | C5 | H4 | 118.0° | 120.0° |
C3 | C4 | C5 | O5 | 177.9° | 175.0° |
C4 | C3 | O3 | HO3 | 134.9° | 60.0° |
C3 | C4 | O4 | HO4 | 180.0° | 59.9° |
C3 | C4 | C5 | H51 | 62.1° | 65.0° |
C3 | C4 | C5 | H52 | 57.9° | 55.0° |
O4 | C4 | C5 | H4 | 121.8° | 120.0° |
O4 | C4 | C5 | O5 | 61.9° | 65.0° |
O4 | C4 | C3 | H3 | 59.7° | 60.0° |
O4 | C4 | C5 | H51 | 58.1° | 55.0° |
O4 | C4 | C5 | H52 | 178.0° | 175.0° |
C4 | C5 | O5 | H51 | 120.0° | 120.0° |
C4 | C5 | O5 | H52 | 120.0° | 120.0° |
C5 | C4 | C3 | H3 | 177.3° | 59.9° |
C5 | C4 | O4 | HO4 | 58.4° | 60.0° |
C4 | C5 | H51 | H52 | 121.1° | 120.0° |
C4 | C5 | O5 | HO5 | 180.0° | 180.0° |
O5 | C5 | C4 | H4 | 59.9° | 55.0° |
O5 | C5 | H51 | H52 | 121.1° | 120.0° |
H11 | C1 | O1 | HO1 | 104.9° | 60.1° |
H12 | C1 | O1 | HO1 | 135.1° | 60.0° |
H3 | C3 | O3 | HO3 | 106.5° | 180.0° |
H3 | C3 | C4 | H4 | 62.1° | 179.9° |
H4 | C4 | O4 | HO4 | 62.0° | 180.0° |
H4 | C4 | C5 | H51 | 179.9° | 175.0° |
H4 | C4 | C5 | H52 | 60.1° | 65.0° |
H51 | C5 | O5 | HO5 | 60.0° | 59.9° |
H52 | C5 | O5 | HO5 | 60.0° | 60.0° |