MBF
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O1 | C1 | sing | 1.43Å | 1.44Å | |
O1 | HO1 | sing | 0.97Å | 0.95Å | |
C1 | C2 | sing | 1.53Å | 1.55Å | |
C1 | O5 | sing | 1.43Å | 1.41Å | |
C1 | H1 | sing | 1.09Å | 1.11Å | |
C2 | F2 | sing | 1.40Å | 1.41Å | |
C2 | C3 | sing | 1.53Å | 1.53Å | |
C2 | H2 | sing | 1.09Å | 1.11Å | |
C3 | O3 | sing | 1.43Å | 1.44Å | |
C3 | C4 | sing | 1.53Å | 1.54Å | |
C3 | H3 | sing | 1.09Å | 1.12Å | |
O3 | HO3 | sing | 0.97Å | 0.95Å | |
C4 | O4 | sing | 1.43Å | 1.41Å | |
C4 | C5 | sing | 1.53Å | 1.53Å | |
C4 | H4 | sing | 1.09Å | 1.12Å | |
O4 | HO4 | sing | 0.97Å | 0.95Å | |
C5 | O5 | sing | 1.42Å | 1.40Å | |
C5 | C6 | sing | 1.53Å | 1.54Å | |
C5 | H5 | sing | 1.09Å | 1.11Å | |
C6 | O6 | sing | 1.43Å | 1.44Å | |
C6 | H61 | sing | 1.09Å | 1.11Å | |
C6 | H62 | sing | 1.09Å | 1.11Å | |
O6 | HO6 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C1 | O1 | HO1 | 106.0° | 106.8° |
O1 | C1 | C2 | 106.0° | 109.4° |
O1 | C1 | O5 | 107.9° | 109.4° |
O1 | C1 | H1 | 110.9° | 109.4° |
C2 | C1 | O5 | 110.0° | 109.8° |
C2 | C1 | H1 | 111.0° | 109.4° |
C1 | C2 | F2 | 104.0° | 109.6° |
C1 | C2 | C3 | 113.7° | 109.0° |
C1 | C2 | H2 | 109.7° | 109.6° |
O5 | C1 | H1 | 110.9° | 109.4° |
C1 | O5 | C5 | 116.3° | 107.6° |
F2 | C2 | C3 | 110.0° | 109.6° |
F2 | C2 | H2 | 109.7° | 109.5° |
C3 | C2 | H2 | 109.7° | 109.6° |
C2 | C3 | O3 | 112.9° | 109.6° |
C2 | C3 | C4 | 107.4° | 108.6° |
C2 | C3 | H3 | 109.4° | 109.6° |
O3 | C3 | C4 | 108.2° | 109.8° |
O3 | C3 | H3 | 109.4° | 109.6° |
C3 | O3 | HO3 | 112.9° | 106.8° |
C4 | C3 | H3 | 109.4° | 109.6° |
C3 | C4 | O4 | 110.2° | 109.6° |
C3 | C4 | C5 | 109.2° | 109.0° |
C3 | C4 | H4 | 111.4° | 109.5° |
O4 | C4 | C5 | 102.8° | 109.6° |
O4 | C4 | H4 | 111.4° | 109.5° |
C4 | O4 | HO4 | 110.2° | 106.9° |
C5 | C4 | H4 | 111.4° | 109.6° |
C4 | C5 | O5 | 109.6° | 109.8° |
C4 | C5 | C6 | 111.6° | 109.5° |
C4 | C5 | H5 | 109.2° | 109.4° |
O5 | C5 | C6 | 108.0° | 109.4° |
O5 | C5 | H5 | 109.2° | 109.4° |
C6 | C5 | H5 | 109.2° | 109.4° |
C5 | C6 | O6 | 106.4° | 109.6° |
C5 | C6 | H61 | 113.3° | 109.4° |
C5 | C6 | H62 | 113.4° | 109.5° |
O6 | C6 | H61 | 113.3° | 109.4° |
O6 | C6 | H62 | 113.3° | 109.5° |
C6 | O6 | HO6 | 106.4° | 106.9° |
H61 | C6 | H62 | 97.1° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O1 | C1 | C2 | O5 | 116.4° | 120.1° |
O1 | C1 | C2 | H1 | 120.5° | 119.9° |
O1 | C1 | O5 | H1 | 121.7° | 119.9° |
O1 | C1 | C2 | F2 | 63.2° | 61.3° |
O1 | C1 | C2 | C3 | 56.4° | 178.7° |
O1 | C1 | C2 | H2 | 179.6° | 58.8° |
O1 | C1 | O5 | C5 | 94.6° | 172.4° |
HO1 | O1 | C1 | C2 | 180.0° | 179.7° |
HO1 | O1 | C1 | O5 | 62.2° | 60.0° |
HO1 | O1 | C1 | H1 | 59.4° | 59.8° |
C2 | C1 | O5 | H1 | 123.1° | 120.1° |
C1 | C2 | F2 | C3 | 122.1° | 119.6° |
C1 | C2 | F2 | H2 | 117.2° | 120.2° |
C1 | C2 | C3 | H2 | 123.2° | 119.9° |
C1 | C2 | C3 | O3 | 89.6° | 173.7° |
C1 | C2 | C3 | C4 | 29.6° | 53.7° |
C1 | C2 | C3 | H3 | 148.3° | 66.0° |
C2 | C1 | O5 | C5 | 20.6° | 67.6° |
O5 | C1 | C2 | F2 | 179.6° | 58.7° |
O5 | C1 | C2 | C3 | 60.0° | 61.2° |
O5 | C1 | C2 | H2 | 63.2° | 178.9° |
C1 | O5 | C5 | C4 | 41.2° | 67.6° |
C1 | O5 | C5 | C6 | 162.9° | 172.2° |
C1 | O5 | C5 | H5 | 78.4° | 52.4° |
H1 | C1 | C2 | F2 | 57.3° | 178.8° |
H1 | C1 | C2 | C3 | 176.9° | 58.9° |
H1 | C1 | C2 | H2 | 59.9° | 61.1° |
H1 | C1 | O5 | C5 | 143.7° | 52.5° |
F2 | C2 | C3 | H2 | 120.7° | 120.2° |
F2 | C2 | C3 | O3 | 26.5° | 53.8° |
F2 | C2 | C3 | C4 | 145.8° | 66.2° |
F2 | C2 | C3 | H3 | 95.5° | 174.0° |
C2 | C3 | O3 | C4 | 118.8° | 119.2° |
C2 | C3 | O3 | H3 | 122.1° | 120.3° |
C2 | C3 | C4 | H3 | 118.7° | 119.7° |
C2 | C3 | O3 | HO3 | 180.0° | 60.0° |
C2 | C3 | C4 | O4 | 142.3° | 173.7° |
C2 | C3 | C4 | C5 | 30.1° | 53.8° |
C2 | C3 | C4 | H4 | 93.4° | 66.2° |
H2 | C2 | C3 | O3 | 147.2° | 66.4° |
H2 | C2 | C3 | C4 | 93.6° | 173.6° |
H2 | C2 | C3 | H3 | 25.1° | 53.9° |
O3 | C3 | C4 | H3 | 119.1° | 120.4° |
O3 | C3 | C4 | O4 | 95.5° | 66.4° |
O3 | C3 | C4 | C5 | 152.3° | 173.6° |
O3 | C3 | C4 | H4 | 28.8° | 53.6° |
C4 | C3 | O3 | HO3 | 61.2° | 179.2° |
C3 | C4 | O4 | C5 | 116.3° | 119.6° |
C3 | C4 | O4 | H4 | 124.3° | 120.1° |
C3 | C4 | C5 | H4 | 123.5° | 119.9° |
C3 | C4 | O4 | HO4 | 180.0° | 59.9° |
C3 | C4 | C5 | O5 | 70.5° | 61.3° |
C3 | C4 | C5 | C6 | 169.8° | 178.6° |
C3 | C4 | C5 | H5 | 49.1° | 58.8° |
H3 | C3 | O3 | HO3 | 58.0° | 60.3° |
H3 | C3 | C4 | O4 | 23.6° | 54.0° |
H3 | C3 | C4 | C5 | 88.6° | 66.0° |
H3 | C3 | C4 | H4 | 147.9° | 174.1° |
O4 | C4 | C5 | H4 | 119.5° | 120.2° |
O4 | C4 | C5 | O5 | 172.5° | 178.7° |
O4 | C4 | C5 | C6 | 52.9° | 58.6° |
O4 | C4 | C5 | H5 | 67.9° | 61.2° |
C5 | C4 | O4 | HO4 | 63.8° | 179.5° |
C4 | C5 | O5 | C6 | 121.8° | 120.1° |
C4 | C5 | O5 | H5 | 119.6° | 120.1° |
C4 | C5 | C6 | H5 | 120.8° | 119.8° |
C4 | C5 | C6 | O6 | 64.7° | 179.8° |
C4 | C5 | C6 | H61 | 60.6° | 60.2° |
C4 | C5 | C6 | H62 | 170.0° | 59.8° |
H4 | C4 | O4 | HO4 | 55.7° | 60.2° |
H4 | C4 | C5 | O5 | 53.0° | 58.6° |
H4 | C4 | C5 | C6 | 66.6° | 61.6° |
H4 | C4 | C5 | H5 | 172.6° | 178.6° |
O5 | C5 | C6 | H5 | 118.7° | 119.8° |
O5 | C5 | C6 | O6 | 55.9° | 59.8° |
O5 | C5 | C6 | H61 | 178.9° | 60.2° |
O5 | C5 | C6 | H62 | 69.4° | 179.9° |
C5 | C6 | O6 | H61 | 125.2° | 120.0° |
C5 | C6 | O6 | H62 | 125.3° | 120.1° |
C5 | C6 | H61 | H62 | 119.3° | 120.0° |
C5 | C6 | O6 | HO6 | 180.0° | 179.9° |
H5 | C5 | C6 | O6 | 174.5° | 60.0° |
H5 | C5 | C6 | H61 | 60.2° | 180.0° |
H5 | C5 | C6 | H62 | 49.3° | 60.1° |
O6 | C6 | H61 | H62 | 119.3° | 120.0° |
H61 | C6 | O6 | HO6 | 54.8° | 60.0° |
H62 | C6 | O6 | HO6 | 54.7° | 60.0° |