BXX
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O2 | C2 | sing | 1.43Å | 1.43Å | |
O2 | HO2 | sing | 0.97Å | 0.95Å | |
C2 | C1 | sing | 1.54Å | 1.53Å | |
C2 | C3 | sing | 1.55Å | 1.53Å | |
C2 | H2 | sing | 1.09Å | 1.10Å | |
C1 | O4 | sing | 1.44Å | 1.43Å | |
C1 | O1 | sing | 1.43Å | 1.43Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
O4 | C4 | sing | 1.44Å | 1.43Å | |
C3 | O3 | sing | 1.43Å | 1.43Å | |
C3 | C4 | sing | 1.55Å | 1.53Å | |
C3 | H3 | sing | 1.09Å | 1.10Å | |
O3 | HO3 | sing | 0.97Å | 0.95Å | |
C4 | C5 | sing | 1.53Å | 1.53Å | |
C4 | H4 | sing | 1.09Å | 1.10Å | |
C5 | O5 | sing | 1.43Å | 1.44Å | |
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) |
C2 | O2 | HO2 | 109.5° | 114.0° |
O2 | C2 | C1 | 108.3° | 110.5° |
O2 | C2 | C3 | 107.7° | 110.5° |
O2 | C2 | H2 | 109.1° | 110.5° |
C1 | C2 | C3 | 101.6° | 104.1° |
C1 | C2 | H2 | 114.5° | 110.5° |
C2 | C1 | O4 | 102.7° | 104.8° |
C2 | C1 | O1 | 111.8° | 110.3° |
C2 | C1 | H1 | 113.2° | 110.4° |
C3 | C2 | H2 | 115.1° | 110.6° |
C2 | C3 | O3 | 106.4° | 110.5° |
C2 | C3 | C4 | 98.1° | 104.0° |
C2 | C3 | H3 | 117.1° | 110.5° |
O4 | C1 | O1 | 111.8° | 110.4° |
O4 | C1 | H1 | 113.3° | 110.4° |
C1 | O4 | C4 | 109.1° | 105.2° |
O1 | C1 | H1 | 104.3° | 110.4° |
C1 | O1 | HO1 | 109.5° | 114.0° |
O4 | C4 | C3 | 107.6° | 104.8° |
O4 | C4 | C5 | 105.9° | 110.4° |
O4 | C4 | H4 | 111.2° | 110.4° |
O3 | C3 | C4 | 105.8° | 110.5° |
O3 | C3 | H3 | 110.6° | 110.5° |
C3 | O3 | HO3 | 109.5° | 114.0° |
C4 | C3 | H3 | 117.6° | 110.6° |
C3 | C4 | C5 | 103.7° | 110.4° |
C3 | C4 | H4 | 113.1° | 110.4° |
C5 | C4 | H4 | 114.7° | 110.4° |
C4 | C5 | O5 | 105.1° | 109.5° |
C4 | C5 | H51 | 110.9° | 109.5° |
C4 | C5 | H52 | 111.9° | 109.4° |
O5 | C5 | H51 | 110.9° | 109.5° |
O5 | C5 | H52 | 111.9° | 109.5° |
C5 | O5 | HO5 | 109.5° | 114.1° |
H51 | C5 | H52 | 106.2° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O2 | C2 | C1 | C3 | 113.2° | 118.6° |
O2 | C2 | C1 | H2 | 122.0° | 122.6° |
O2 | C2 | C3 | H2 | 121.9° | 122.6° |
O2 | C2 | C1 | O4 | 155.2° | 94.6° |
O2 | C2 | C1 | O1 | 35.1° | 24.2° |
O2 | C2 | C1 | H1 | 82.4° | 146.5° |
O2 | C2 | C3 | O3 | 93.9° | 122.7° |
O2 | C2 | C3 | C4 | 157.0° | 118.6° |
O2 | C2 | C3 | H3 | 30.3° | 0.1° |
HO2 | O2 | C2 | C1 | 145.7° | 61.5° |
HO2 | O2 | C2 | C3 | 36.5° | 176.2° |
HO2 | O2 | C2 | H2 | 89.1° | 61.1° |
C1 | C2 | C3 | H2 | 124.3° | 118.7° |
C2 | C1 | O4 | O1 | 120.0° | 118.8° |
C2 | C1 | O4 | H1 | 122.5° | 118.9° |
C2 | C1 | O1 | H1 | 122.7° | 122.2° |
C2 | C1 | O4 | C4 | 22.4° | 40.5° |
C1 | C2 | C3 | O3 | 152.4° | 118.6° |
C1 | C2 | C3 | C4 | 43.3° | 0.0° |
C1 | C2 | C3 | H3 | 83.4° | 118.8° |
C2 | C1 | O1 | HO1 | 68.8° | 180.0° |
C3 | C2 | C1 | O4 | 41.9° | 24.0° |
C3 | C2 | C1 | O1 | 78.1° | 142.9° |
C3 | C2 | C1 | H1 | 164.4° | 94.9° |
C2 | C3 | C4 | O4 | 31.0° | 24.0° |
C2 | C3 | O3 | C4 | 103.6° | 114.6° |
C2 | C3 | O3 | H3 | 128.1° | 122.6° |
C2 | C3 | C4 | H3 | 126.3° | 118.7° |
C2 | C3 | O3 | HO3 | 119.2° | 61.5° |
C2 | C3 | C4 | C5 | 142.9° | 142.8° |
C2 | C3 | C4 | H4 | 92.2° | 94.9° |
H2 | C2 | C1 | O4 | 82.8° | 142.8° |
H2 | C2 | C1 | O1 | 157.2° | 98.4° |
H2 | C2 | C1 | H1 | 39.7° | 23.9° |
H2 | C2 | C3 | O3 | 28.1° | 0.1° |
H2 | C2 | C3 | C4 | 81.0° | 118.7° |
H2 | C2 | C3 | H3 | 152.2° | 122.5° |
O4 | C1 | O1 | H1 | 122.8° | 122.3° |
C1 | O4 | C4 | C3 | 5.7° | 40.5° |
C1 | O4 | C4 | C5 | 116.1° | 159.4° |
C1 | O4 | C4 | H4 | 118.7° | 78.4° |
O4 | C1 | O1 | HO1 | 176.7° | 64.6° |
O1 | C1 | O4 | C4 | 97.6° | 159.4° |
H1 | C1 | O4 | C4 | 144.9° | 78.3° |
H1 | C1 | O1 | HO1 | 53.9° | 57.8° |
O4 | C4 | C3 | O3 | 140.7° | 142.6° |
O4 | C4 | C3 | C5 | 111.9° | 118.8° |
O4 | C4 | C3 | H4 | 123.2° | 118.9° |
O4 | C4 | C3 | H3 | 95.3° | 94.7° |
O4 | C4 | C5 | H4 | 123.0° | 122.3° |
O4 | C4 | C5 | O5 | 61.8° | 66.4° |
O4 | C4 | C5 | H51 | 178.2° | 173.5° |
O4 | C4 | C5 | H52 | 59.9° | 53.6° |
O3 | C3 | C4 | H3 | 124.0° | 122.7° |
O3 | C3 | C4 | C5 | 107.5° | 98.5° |
O3 | C3 | C4 | H4 | 17.4° | 23.8° |
C4 | C3 | O3 | HO3 | 15.6° | 176.1° |
C3 | C4 | C5 | H4 | 123.9° | 122.3° |
C3 | C4 | C5 | O5 | 174.9° | 178.2° |
C3 | C4 | C5 | H51 | 65.1° | 58.1° |
C3 | C4 | C5 | H52 | 53.3° | 61.8° |
H3 | C3 | O3 | HO3 | 112.7° | 61.2° |
H3 | C3 | C4 | C5 | 16.6° | 24.1° |
H3 | C3 | C4 | H4 | 141.5° | 146.4° |
C4 | C5 | O5 | H51 | 120.0° | 120.0° |
C4 | C5 | O5 | H52 | 121.6° | 120.0° |
C4 | C5 | H51 | H52 | 121.7° | 119.9° |
C4 | C5 | O5 | HO5 | 64.2° | 180.0° |
H4 | C4 | C5 | O5 | 61.2° | 55.9° |
H4 | C4 | C5 | H51 | 58.8° | 64.2° |
H4 | C4 | C5 | H52 | 177.1° | 175.9° |
O5 | C5 | H51 | H52 | 121.8° | 120.0° |
H51 | C5 | O5 | HO5 | 175.8° | 60.0° |
H52 | C5 | O5 | HO5 | 57.5° | 60.0° |