BEO
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | O1 | doub | 1.22Å | 1.23Å | |
C1 | O2 | sing | 1.35Å | 1.22Å | |
C1 | C2 | sing | 1.47Å | 1.53Å | |
O2 | HO2 | sing | 0.97Å | 0.95Å | |
C2 | C3 | doub | 1.33Å | 1.52Å | |
C2 | H2 | sing | 1.08Å | 1.10Å | |
C3 | C4 | sing | 1.51Å | 1.52Å | |
C3 | H3 | sing | 1.08Å | 1.10Å | |
C4 | H41 | sing | 1.09Å | 1.11Å | |
C4 | H42 | sing | 1.09Å | 1.12Å | |
C4 | H43 | sing | 1.09Å | 1.11Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O1 | C1 | O2 | 120.0° | 120.0° |
O1 | C1 | C2 | 120.2° | 120.0° |
O2 | C1 | C2 | 119.7° | 120.0° |
C1 | O2 | HO2 | 120.0° | 120.0° |
C1 | C2 | C3 | 112.9° | 120.0° |
C1 | C2 | H2 | 123.8° | 120.0° |
C3 | C2 | H2 | 123.3° | 120.0° |
C2 | C3 | C4 | 110.5° | 120.1° |
C2 | C3 | H3 | 124.7° | 120.0° |
C4 | C3 | H3 | 124.8° | 120.0° |
C3 | C4 | H41 | 110.5° | 109.5° |
C3 | C4 | H42 | 111.8° | 109.4° |
C3 | C4 | H43 | 111.8° | 109.4° |
H41 | C4 | H42 | 111.8° | 109.5° |
H41 | C4 | H43 | 111.9° | 109.5° |
H42 | C4 | H43 | 98.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O1 | C1 | O2 | C2 | 179.4° | 180.0° |
O1 | C1 | O2 | HO2 | 179.9° | 0.0° |
O1 | C1 | C2 | C3 | 8.1° | 0.0° |
O1 | C1 | C2 | H2 | 171.9° | 180.0° |
O2 | C1 | C2 | C3 | 171.3° | 180.0° |
O2 | C1 | C2 | H2 | 8.6° | 0.0° |
C2 | C1 | O2 | HO2 | 0.5° | 180.0° |
C1 | C2 | C3 | H2 | 180.0° | 180.0° |
C1 | C2 | C3 | C4 | 149.0° | 180.0° |
C1 | C2 | C3 | H3 | 30.9° | 0.0° |
C2 | C3 | C4 | H3 | 179.9° | 180.0° |
C2 | C3 | C4 | H41 | 180.0° | 180.0° |
C2 | C3 | C4 | H42 | 54.7° | 60.0° |
C2 | C3 | C4 | H43 | 54.7° | 60.0° |
H2 | C2 | C3 | C4 | 31.0° | 0.0° |
H2 | C2 | C3 | H3 | 149.1° | 180.0° |
C3 | C4 | H41 | H42 | 125.2° | 120.0° |
C3 | C4 | H41 | H43 | 125.3° | 120.0° |
C3 | C4 | H42 | H43 | 117.7° | 119.9° |
H3 | C3 | C4 | H41 | 0.0° | 0.0° |
H3 | C3 | C4 | H42 | 125.2° | 120.0° |
H3 | C3 | C4 | H43 | 125.4° | 120.0° |
H41 | C4 | H42 | H43 | 117.8° | 120.0° |