2DR
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C2 | C3 | sing | 1.55Å | 1.51Å | |
C2 | C1 | sing | 1.55Å | 1.52Å | |
C3 | C4 | sing | 1.54Å | 1.51Å | |
C3 | O3 | sing | 1.43Å | 1.42Å | |
C4 | C5 | sing | 1.53Å | 1.52Å | |
C4 | O4 | sing | 1.44Å | 1.42Å | |
C5 | O5 | sing | 1.43Å | 1.43Å | |
O1 | C1 | sing | 1.43Å | 1.43Å | |
O4 | C1 | sing | 1.44Å | 1.43Å | |
C2 | H2 | sing | 1.09Å | 1.10Å | |
C2 | H22C | sing | 1.09Å | 1.10Å | |
C3 | H3 | sing | 1.09Å | 1.10Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C4 | H4 | sing | 1.09Å | 1.10Å | |
O3 | HO3 | 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 | |
O1 | HO1 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C3 | C2 | C1 | 105.2° | 102.0° |
C2 | C3 | C4 | 104.4° | 104.2° |
C2 | C3 | O3 | 108.2° | 110.5° |
C3 | C2 | H2 | 110.9° | 110.9° |
C3 | C2 | H22C | 111.9° | 110.9° |
C2 | C3 | H3 | 114.1° | 110.4° |
C2 | C1 | O1 | 111.0° | 110.6° |
C2 | C1 | O4 | 106.0° | 103.5° |
C1 | C2 | H2 | 110.9° | 110.9° |
C1 | C2 | H22C | 111.9° | 110.9° |
C2 | C1 | H1 | 111.8° | 110.6° |
C4 | C3 | O3 | 111.0° | 110.5° |
C3 | C4 | C5 | 112.9° | 109.8° |
C3 | C4 | O4 | 105.0° | 107.3° |
C4 | C3 | H3 | 111.4° | 110.6° |
C3 | C4 | H4 | 111.2° | 109.9° |
O3 | C3 | H3 | 107.8° | 110.5° |
C3 | O3 | HO3 | 109.5° | 114.0° |
C5 | C4 | O4 | 112.3° | 109.8° |
C4 | C5 | O5 | 111.5° | 109.5° |
C5 | C4 | H4 | 103.8° | 109.8° |
C4 | C5 | H51 | 108.8° | 109.5° |
C4 | C5 | H52 | 108.4° | 109.5° |
C4 | O4 | C1 | 106.8° | 106.9° |
O4 | C4 | H4 | 111.8° | 110.1° |
O5 | C5 | H51 | 108.8° | 109.5° |
O5 | C5 | H52 | 108.3° | 109.5° |
C5 | O5 | HO5 | 109.5° | 114.1° |
O1 | C1 | O4 | 112.5° | 110.6° |
O1 | C1 | H1 | 105.2° | 110.6° |
C1 | O1 | HO1 | 109.5° | 114.0° |
O4 | C1 | H1 | 110.4° | 110.7° |
H2 | C2 | H22C | 106.2° | 110.9° |
H51 | C5 | H52 | 111.0° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C3 | C2 | C1 | H2 | 120.0° | 118.2° |
C3 | C2 | C1 | H22C | 121.7° | 118.2° |
C2 | C3 | C4 | O3 | 116.3° | 118.7° |
C2 | C3 | C4 | H3 | 123.5° | 118.7° |
C2 | C3 | O3 | H3 | 123.8° | 122.5° |
C2 | C3 | C4 | C5 | 149.3° | 121.4° |
C2 | C3 | C4 | O4 | 26.6° | 2.0° |
C3 | C2 | C1 | O1 | 136.4° | 155.5° |
C3 | C2 | C1 | O4 | 13.9° | 37.0° |
C3 | C2 | H2 | H22C | 121.8° | 123.7° |
C3 | C2 | C1 | H1 | 106.4° | 81.6° |
C2 | C3 | C4 | H4 | 94.5° | 117.6° |
C2 | C3 | O3 | HO3 | 85.5° | 61.3° |
C1 | C2 | C3 | C4 | 7.6° | 20.9° |
C1 | C2 | C3 | O3 | 125.8° | 97.8° |
C2 | C1 | O4 | C4 | 31.7° | 40.1° |
C2 | C1 | O1 | O4 | 118.6° | 114.1° |
C2 | C1 | O1 | H1 | 121.2° | 122.9° |
C2 | C1 | O4 | H1 | 121.3° | 118.6° |
C1 | C2 | H2 | H22C | 121.7° | 123.6° |
C1 | C2 | C3 | H3 | 114.2° | 139.6° |
C2 | C1 | O1 | HO1 | 86.1° | 180.0° |
C4 | C3 | O3 | H3 | 122.2° | 122.7° |
C3 | C4 | C5 | O4 | 118.5° | 117.8° |
C3 | C4 | C5 | H4 | 120.5° | 121.0° |
C3 | C4 | O4 | H4 | 120.8° | 119.5° |
C3 | C4 | C5 | O5 | 160.4° | 175.0° |
C3 | C4 | O4 | C1 | 36.7° | 26.5° |
C4 | C3 | C2 | H2 | 127.6° | 97.3° |
C4 | C3 | C2 | H22C | 114.1° | 139.0° |
C4 | C3 | O3 | HO3 | 28.4° | 176.1° |
C3 | C4 | C5 | H51 | 79.6° | 55.0° |
C3 | C4 | C5 | H52 | 41.3° | 65.0° |
O3 | C3 | C4 | C5 | 94.4° | 119.9° |
O3 | C3 | C4 | O4 | 142.9° | 120.7° |
O3 | C3 | C2 | H2 | 114.2° | 144.0° |
O3 | C3 | C2 | H22C | 4.2° | 20.3° |
O3 | C3 | C4 | H4 | 21.8° | 1.1° |
C5 | C4 | O4 | H4 | 116.2° | 121.1° |
C4 | C5 | O5 | H51 | 120.0° | 120.0° |
C4 | C5 | O5 | H52 | 119.2° | 120.0° |
C5 | C4 | O4 | C1 | 159.7° | 145.9° |
C5 | C4 | C3 | H3 | 25.8° | 2.8° |
C4 | C5 | H51 | H52 | 119.2° | 120.0° |
C4 | C5 | O5 | HO5 | 110.3° | 180.0° |
O4 | C4 | C5 | O5 | 41.9° | 67.2° |
C4 | O4 | C1 | O1 | 153.3° | 158.6° |
O4 | C4 | C3 | H3 | 96.9° | 116.6° |
C4 | O4 | C1 | H1 | 89.5° | 78.5° |
O4 | C4 | C5 | H51 | 161.9° | 172.9° |
O4 | C4 | C5 | H52 | 77.2° | 52.9° |
O5 | C5 | C4 | H4 | 79.0° | 54.0° |
O5 | C5 | H51 | H52 | 119.2° | 120.0° |
O1 | C1 | O4 | H1 | 117.2° | 122.9° |
O1 | C1 | C2 | H2 | 16.4° | 37.4° |
O1 | C1 | C2 | H22C | 102.0° | 86.3° |
O4 | C1 | C2 | H2 | 106.1° | 81.1° |
O4 | C1 | C2 | H22C | 135.6° | 155.2° |
C1 | O4 | C4 | H4 | 84.1° | 93.0° |
O4 | C1 | O1 | HO1 | 155.3° | 65.9° |
H2 | C2 | C3 | H3 | 5.8° | 21.5° |
H2 | C2 | C1 | H1 | 133.6° | 160.2° |
H22C | C2 | C3 | H3 | 124.2° | 102.2° |
H22C | C2 | C1 | H1 | 15.2° | 36.6° |
H3 | C3 | C4 | H4 | 142.0° | 123.7° |
H3 | C3 | O3 | HO3 | 150.6° | 61.2° |
H1 | C1 | O1 | HO1 | 35.1° | 57.1° |
H4 | C4 | C5 | H51 | 41.0° | 66.0° |
H4 | C4 | C5 | H52 | 161.8° | 174.1° |
H51 | C5 | O5 | HO5 | 129.7° | 60.0° |
H52 | C5 | O5 | HO5 | 8.9° | 60.0° |