BXF
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | O1 | sing | 1.43Å | 1.41Å | |
C1 | C2 | sing | 1.53Å | 1.44Å | |
C1 | O5 | sing | 1.43Å | 1.46Å | |
C2 | F | sing | 1.40Å | 1.34Å | |
C2 | C3 | sing | 1.53Å | 1.51Å | |
C3 | O3 | sing | 1.43Å | 1.45Å | |
C3 | C4 | sing | 1.53Å | 1.55Å | |
C4 | O4 | sing | 1.43Å | 1.47Å | |
C4 | C5 | sing | 1.53Å | 1.46Å | |
C5 | O5 | sing | 1.43Å | 1.34Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C2 | H2 | sing | 1.09Å | 1.10Å | |
C3 | H3 | sing | 1.09Å | 1.10Å | |
C4 | H4 | sing | 1.09Å | 1.10Å | |
O4 | HO4 | sing | 0.97Å | 0.95Å | |
C5 | H51 | sing | 1.09Å | 1.10Å | |
C5 | H52 | sing | 1.09Å | 1.10Å | |
O1 | HO1 | sing | 0.97Å | 0.95Å | |
O3 | HO3 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O1 | C1 | C2 | 112.8° | 109.5° |
O1 | C1 | O5 | 111.0° | 109.5° |
O1 | C1 | H1 | 109.1° | 109.4° |
C1 | O1 | HO1 | 109.5° | 114.0° |
C2 | C1 | O5 | 106.7° | 109.4° |
C1 | C2 | F | 110.8° | 109.5° |
C1 | C2 | C3 | 110.9° | 109.1° |
C2 | C1 | H1 | 108.7° | 109.5° |
C1 | C2 | H2 | 108.4° | 109.6° |
C1 | O5 | C5 | 117.4° | 114.1° |
O5 | C1 | H1 | 108.4° | 109.5° |
F | C2 | C3 | 109.3° | 109.5° |
F | C2 | H2 | 109.8° | 109.5° |
C2 | C3 | O3 | 111.8° | 109.5° |
C2 | C3 | C4 | 113.2° | 109.0° |
C3 | C2 | H2 | 107.5° | 109.6° |
C2 | C3 | H3 | 108.5° | 109.6° |
O3 | C3 | C4 | 106.2° | 109.6° |
O3 | C3 | H3 | 109.3° | 109.5° |
C3 | O3 | HO3 | 109.5° | 114.0° |
C3 | C4 | O4 | 127.4° | 109.5° |
C3 | C4 | C5 | 110.6° | 109.2° |
C4 | C3 | H3 | 107.9° | 109.6° |
C3 | C4 | H4 | 107.5° | 109.5° |
O4 | C4 | C5 | 92.3° | 109.6° |
O4 | C4 | H4 | 108.6° | 109.5° |
C4 | O4 | HO4 | 109.5° | 114.0° |
C4 | C5 | O5 | 106.2° | 109.4° |
C5 | C4 | H4 | 108.6° | 109.6° |
C4 | C5 | H51 | 110.3° | 109.5° |
C4 | C5 | H52 | 110.3° | 109.5° |
O5 | C5 | H51 | 110.3° | 109.4° |
O5 | C5 | H52 | 110.3° | 109.5° |
H51 | C5 | H52 | 109.5° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O1 | C1 | C2 | O5 | 122.2° | 120.0° |
O1 | C1 | C2 | H1 | 121.1° | 120.0° |
O1 | C1 | O5 | H1 | 119.9° | 120.0° |
O1 | C1 | C2 | F | 64.5° | 62.5° |
O1 | C1 | C2 | C3 | 173.9° | 177.6° |
O1 | C1 | O5 | C5 | 168.4° | 178.9° |
O1 | C1 | C2 | H2 | 56.0° | 57.6° |
C2 | C1 | O5 | H1 | 116.9° | 120.0° |
C1 | C2 | F | C3 | 122.6° | 119.6° |
C1 | C2 | F | H2 | 119.7° | 120.1° |
C1 | C2 | C3 | H2 | 118.4° | 120.0° |
C1 | C2 | C3 | O3 | 166.5° | 176.9° |
C1 | C2 | C3 | C4 | 46.7° | 57.0° |
C2 | C1 | O5 | C5 | 68.3° | 61.2° |
C1 | C2 | C3 | H3 | 73.0° | 63.0° |
C2 | C1 | O1 | HO1 | 180.0° | 180.0° |
O5 | C1 | C2 | F | 173.3° | 177.5° |
O5 | C1 | C2 | C3 | 51.7° | 57.6° |
C1 | O5 | C5 | C4 | 68.2° | 61.1° |
O5 | C1 | C2 | H2 | 66.2° | 62.4° |
C1 | O5 | C5 | H51 | 51.3° | 58.9° |
C1 | O5 | C5 | H52 | 172.3° | 178.8° |
O5 | C1 | O1 | HO1 | 60.3° | 60.0° |
F | C2 | C3 | H2 | 119.1° | 120.1° |
F | C2 | C3 | O3 | 71.0° | 63.3° |
F | C2 | C3 | C4 | 169.2° | 176.9° |
F | C2 | C1 | H1 | 56.5° | 57.5° |
F | C2 | C3 | H3 | 49.5° | 56.9° |
C2 | C3 | O3 | C4 | 123.8° | 119.5° |
C2 | C3 | O3 | H3 | 120.1° | 120.2° |
C2 | C3 | C4 | H3 | 120.0° | 119.9° |
C2 | C3 | C4 | O4 | 156.6° | 176.9° |
C2 | C3 | C4 | C5 | 46.7° | 57.0° |
C3 | C2 | C1 | H1 | 65.1° | 62.4° |
C2 | C3 | C4 | H4 | 71.8° | 63.0° |
C2 | C3 | O3 | HO3 | 180.0° | 60.0° |
O3 | C3 | C4 | H3 | 117.0° | 120.2° |
O3 | C3 | C4 | O4 | 80.4° | 63.2° |
O3 | C3 | C4 | C5 | 169.6° | 176.8° |
O3 | C3 | C2 | H2 | 48.1° | 56.9° |
O3 | C3 | C4 | H4 | 51.2° | 56.9° |
C3 | C4 | O4 | C5 | 118.3° | 119.7° |
C3 | C4 | O4 | H4 | 131.1° | 120.1° |
C3 | C4 | C5 | H4 | 117.8° | 119.9° |
C3 | C4 | C5 | O5 | 53.4° | 57.6° |
C4 | C3 | C2 | H2 | 71.7° | 63.0° |
C3 | C4 | O4 | HO4 | 180.0° | 180.0° |
C3 | C4 | C5 | H51 | 66.1° | 62.4° |
C3 | C4 | C5 | H52 | 172.9° | 177.6° |
C4 | C3 | O3 | HO3 | 56.2° | 179.5° |
O4 | C4 | C5 | H4 | 110.5° | 120.2° |
O4 | C4 | C5 | O5 | 174.9° | 177.5° |
O4 | C4 | C3 | H3 | 36.6° | 57.0° |
O4 | C4 | C5 | H51 | 65.6° | 57.5° |
O4 | C4 | C5 | H52 | 55.4° | 62.5° |
C4 | C5 | O5 | H51 | 119.5° | 120.0° |
C4 | C5 | O5 | H52 | 119.5° | 120.0° |
C5 | C4 | C3 | H3 | 73.4° | 62.9° |
C5 | C4 | O4 | HO4 | 61.7° | 60.3° |
C4 | C5 | H51 | H52 | 121.5° | 120.0° |
C5 | O5 | C1 | H1 | 48.6° | 58.9° |
O5 | C5 | C4 | H4 | 64.4° | 62.3° |
O5 | C5 | H51 | H52 | 121.5° | 120.0° |
H1 | C1 | C2 | H2 | 177.1° | 177.6° |
H1 | C1 | O1 | HO1 | 59.2° | 60.0° |
H2 | C2 | C3 | H3 | 168.6° | 177.0° |
H3 | C3 | C4 | H4 | 168.2° | 177.1° |
H3 | C3 | O3 | HO3 | 59.9° | 60.2° |
H4 | C4 | O4 | HO4 | 48.9° | 60.0° |
H4 | C4 | C5 | H51 | 176.2° | 177.7° |
H4 | C4 | C5 | H52 | 55.1° | 57.7° |