BBX
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
BR1 | C1 | sing | 1.96Å | 1.93Å | |
C1 | C2 | sing | 1.53Å | 1.54Å | |
C1 | H11 | sing | 1.09Å | 1.12Å | |
C1 | H12 | sing | 1.09Å | 1.11Å | |
C2 | H21 | sing | 1.09Å | 1.12Å | |
C2 | H22 | sing | 1.09Å | 1.11Å | |
C2 | H23 | sing | 1.09Å | 1.11Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
BR1 | C1 | C2 | 114.4° | 109.5° |
BR1 | C1 | H11 | 110.4° | 109.5° |
BR1 | C1 | H12 | 110.4° | 109.5° |
C2 | C1 | H11 | 110.4° | 109.4° |
C2 | C1 | H12 | 110.4° | 109.4° |
C1 | C2 | H21 | 110.4° | 109.5° |
C1 | C2 | H22 | 114.5° | 109.5° |
C1 | C2 | H23 | 110.4° | 109.5° |
H11 | C1 | H12 | 99.9° | 109.5° |
H21 | C2 | H22 | 110.4° | 109.4° |
H21 | C2 | H23 | 99.9° | 109.4° |
H22 | C2 | H23 | 110.4° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
BR1 | C1 | C2 | H11 | 125.3° | 120.0° |
BR1 | C1 | C2 | H12 | 125.3° | 120.0° |
BR1 | C1 | H11 | H12 | 116.2° | 120.1° |
BR1 | C1 | C2 | H21 | 54.7° | 180.0° |
BR1 | C1 | C2 | H22 | 180.0° | 60.0° |
BR1 | C1 | C2 | H23 | 54.7° | 60.0° |
C2 | C1 | H11 | H12 | 116.2° | 119.9° |
C1 | C2 | H21 | H22 | 127.5° | 120.0° |
C1 | C2 | H21 | H23 | 116.2° | 120.0° |
C1 | C2 | H22 | H23 | 125.3° | 120.0° |
H11 | C1 | C2 | H21 | 180.0° | 60.0° |
H11 | C1 | C2 | H22 | 54.7° | 60.0° |
H11 | C1 | C2 | H23 | 70.5° | 180.0° |
H12 | C1 | C2 | H21 | 70.5° | 60.0° |
H12 | C1 | C2 | H22 | 54.7° | 180.0° |
H12 | C1 | C2 | H23 | 180.0° | 60.0° |
H21 | C2 | H22 | H23 | 109.5° | 119.9° |