BHL
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
BR1 | C1 | sing | 1.97Å | 1.93Å | |
C1 | C2 | sing | 1.53Å | 1.50Å | |
C1 | H11 | sing | 1.09Å | 1.11Å | |
C1 | H12 | sing | 1.09Å | 1.11Å | |
C2 | C3 | sing | 1.53Å | 1.51Å | |
C2 | H21 | sing | 1.09Å | 1.12Å | |
C2 | H22 | sing | 1.09Å | 1.12Å | |
C3 | C4 | sing | 1.53Å | 1.53Å | |
C3 | H31 | sing | 1.09Å | 1.12Å | |
C3 | H32 | sing | 1.09Å | 1.11Å | |
C4 | C5 | sing | 1.53Å | 1.55Å | |
C4 | H41 | sing | 1.09Å | 1.11Å | |
C4 | H42 | sing | 1.09Å | 1.12Å | |
C5 | C6 | sing | 1.53Å | 1.54Å | |
C5 | H51 | sing | 1.09Å | 1.12Å | |
C5 | H52 | sing | 1.09Å | 1.11Å | |
C6 | O7 | sing | 1.43Å | 1.43Å | |
C6 | H61 | sing | 1.09Å | 1.11Å | |
C6 | H62 | sing | 1.09Å | 1.12Å | |
O7 | HO7 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
BR1 | C1 | C2 | 104.3° | 109.5° |
BR1 | C1 | H11 | 114.2° | 109.5° |
BR1 | C1 | H12 | 114.2° | 109.5° |
C2 | C1 | H11 | 114.1° | 109.5° |
C2 | C1 | H12 | 114.1° | 109.5° |
C1 | C2 | C3 | 110.9° | 109.5° |
C1 | C2 | H21 | 111.7° | 109.5° |
C1 | C2 | H22 | 111.7° | 109.5° |
H11 | C1 | H12 | 96.3° | 109.4° |
C3 | C2 | H21 | 111.7° | 109.4° |
C3 | C2 | H22 | 111.7° | 109.4° |
C2 | C3 | C4 | 113.2° | 109.5° |
C2 | C3 | H31 | 110.8° | 109.4° |
C2 | C3 | H32 | 110.8° | 109.4° |
H21 | C2 | H22 | 98.7° | 109.5° |
C4 | C3 | H31 | 110.8° | 109.5° |
C4 | C3 | H32 | 110.8° | 109.5° |
C3 | C4 | C5 | 115.0° | 109.5° |
C3 | C4 | H41 | 110.2° | 109.5° |
C3 | C4 | H42 | 110.2° | 109.4° |
H31 | C3 | H32 | 99.5° | 109.5° |
C5 | C4 | H41 | 110.2° | 109.5° |
C5 | C4 | H42 | 110.2° | 109.5° |
C4 | C5 | C6 | 117.0° | 109.5° |
C4 | C5 | H51 | 109.5° | 109.5° |
C4 | C5 | H52 | 109.5° | 109.5° |
H41 | C4 | H42 | 100.1° | 109.5° |
C6 | C5 | H51 | 109.5° | 109.5° |
C6 | C5 | H52 | 109.5° | 109.5° |
C5 | C6 | O7 | 112.8° | 109.5° |
C5 | C6 | H61 | 111.0° | 109.5° |
C5 | C6 | H62 | 111.0° | 109.4° |
H51 | C5 | H52 | 100.7° | 109.4° |
O7 | C6 | H61 | 111.0° | 109.5° |
O7 | C6 | H62 | 111.0° | 109.5° |
C6 | O7 | HO7 | 112.7° | 106.8° |
H61 | C6 | H62 | 99.3° | 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 | 120.1° | 120.0° |
BR1 | C1 | C2 | C3 | 115.8° | 180.0° |
BR1 | C1 | C2 | H21 | 118.9° | 60.1° |
BR1 | C1 | C2 | H22 | 9.4° | 60.1° |
C2 | C1 | H11 | H12 | 120.1° | 120.0° |
C1 | C2 | C3 | H21 | 125.3° | 120.0° |
C1 | C2 | C3 | H22 | 125.3° | 120.0° |
C1 | C2 | H21 | H22 | 117.6° | 120.1° |
C1 | C2 | C3 | C4 | 172.8° | 180.0° |
C1 | C2 | C3 | H31 | 47.6° | 60.0° |
C1 | C2 | C3 | H32 | 61.9° | 60.0° |
H11 | C1 | C2 | C3 | 9.4° | 60.0° |
H11 | C1 | C2 | H21 | 115.8° | 179.9° |
H11 | C1 | C2 | H22 | 134.7° | 60.0° |
H12 | C1 | C2 | C3 | 118.9° | 60.0° |
H12 | C1 | C2 | H21 | 6.3° | 60.0° |
H12 | C1 | C2 | H22 | 115.8° | 179.9° |
C3 | C2 | H21 | H22 | 117.6° | 119.9° |
C2 | C3 | C4 | H31 | 125.2° | 120.0° |
C2 | C3 | C4 | H32 | 125.2° | 120.0° |
C2 | C3 | H31 | H32 | 116.7° | 119.9° |
C2 | C3 | C4 | C5 | 171.4° | 180.0° |
C2 | C3 | C4 | H41 | 46.1° | 60.0° |
C2 | C3 | C4 | H42 | 63.3° | 60.0° |
H21 | C2 | C3 | C4 | 61.9° | 60.0° |
H21 | C2 | C3 | H31 | 172.9° | 180.0° |
H21 | C2 | C3 | H32 | 63.4° | 60.0° |
H22 | C2 | C3 | C4 | 47.6° | 60.0° |
H22 | C2 | C3 | H31 | 77.7° | 60.0° |
H22 | C2 | C3 | H32 | 172.8° | 180.0° |
C4 | C3 | H31 | H32 | 116.7° | 120.1° |
C3 | C4 | C5 | H41 | 125.3° | 120.0° |
C3 | C4 | C5 | H42 | 125.3° | 120.0° |
C3 | C4 | H41 | H42 | 116.0° | 120.0° |
C3 | C4 | C5 | C6 | 63.4° | 180.0° |
C3 | C4 | C5 | H51 | 61.8° | 60.0° |
C3 | C4 | C5 | H52 | 171.3° | 60.0° |
H31 | C3 | C4 | C5 | 63.3° | 60.0° |
H31 | C3 | C4 | H41 | 171.4° | 180.0° |
H31 | C3 | C4 | H42 | 61.9° | 60.0° |
H32 | C3 | C4 | C5 | 46.2° | 60.0° |
H32 | C3 | C4 | H41 | 79.1° | 60.0° |
H32 | C3 | C4 | H42 | 171.4° | 180.0° |
C5 | C4 | H41 | H42 | 116.0° | 120.0° |
C4 | C5 | C6 | H51 | 125.2° | 120.0° |
C4 | C5 | C6 | H52 | 125.3° | 120.0° |
C4 | C5 | H51 | H52 | 115.2° | 120.0° |
C4 | C5 | C6 | O7 | 77.7° | 180.0° |
C4 | C5 | C6 | H61 | 157.0° | 60.0° |
C4 | C5 | C6 | H62 | 47.5° | 60.0° |
H41 | C4 | C5 | C6 | 171.3° | 60.0° |
H41 | C4 | C5 | H51 | 63.4° | 180.0° |
H41 | C4 | C5 | H52 | 46.0° | 60.0° |
H42 | C4 | C5 | C6 | 61.8° | 60.0° |
H42 | C4 | C5 | H51 | 172.9° | 60.0° |
H42 | C4 | C5 | H52 | 63.4° | 180.0° |
C6 | C5 | H51 | H52 | 115.3° | 120.0° |
C5 | C6 | O7 | H61 | 125.3° | 120.0° |
C5 | C6 | O7 | H62 | 125.2° | 120.0° |
C5 | C6 | H61 | H62 | 116.9° | 120.0° |
C5 | C6 | O7 | HO7 | 180.0° | 180.0° |
H51 | C5 | C6 | O7 | 47.5° | 60.0° |
H51 | C5 | C6 | H61 | 77.8° | 180.0° |
H51 | C5 | C6 | H62 | 172.8° | 60.0° |
H52 | C5 | C6 | O7 | 157.0° | 60.0° |
H52 | C5 | C6 | H61 | 31.7° | 60.0° |
H52 | C5 | C6 | H62 | 77.8° | 180.0° |
O7 | C6 | H61 | H62 | 116.9° | 120.0° |
H61 | C6 | O7 | HO7 | 54.8° | 60.0° |
H62 | C6 | O7 | HO7 | 54.7° | 60.0° |