DFX
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | sing | 1.53Å | 1.54Å | |
C1 | O5 | sing | 1.43Å | 1.45Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
C1 | H12 | sing | 1.09Å | 1.10Å | |
C2 | C3 | sing | 1.53Å | 1.53Å | |
C2 | F2 | sing | 1.40Å | 1.42Å | |
C2 | H2 | sing | 1.09Å | 1.10Å | |
C3 | C4 | sing | 1.53Å | 1.55Å | |
C3 | O3 | sing | 1.43Å | 1.42Å | |
C3 | H3 | sing | 1.09Å | 1.10Å | |
C4 | C5 | sing | 1.53Å | 1.55Å | |
C4 | O4 | sing | 1.43Å | 1.42Å | |
C4 | H4 | sing | 1.09Å | 1.10Å | |
C5 | O5 | sing | 1.43Å | 1.46Å | |
C5 | H51 | sing | 1.09Å | 1.10Å | |
C5 | H52 | sing | 1.09Å | 1.10Å | |
O3 | HO3 | sing | 0.97Å | 0.95Å | |
O4 | HO4 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C2 | C1 | O5 | 110.1° | 109.4° |
C2 | C1 | H1 | 109.2° | 109.5° |
C2 | C1 | H12 | 109.1° | 109.5° |
C1 | C2 | C3 | 111.1° | 109.2° |
C1 | C2 | F2 | 111.3° | 109.5° |
C1 | C2 | H2 | 107.2° | 109.6° |
O5 | C1 | H1 | 109.3° | 109.5° |
O5 | C1 | H12 | 109.1° | 109.5° |
C1 | O5 | C5 | 120.4° | 114.1° |
H1 | C1 | H12 | 110.0° | 109.5° |
C3 | C2 | F2 | 109.6° | 109.5° |
C3 | C2 | H2 | 109.0° | 109.5° |
C2 | C3 | C4 | 112.8° | 109.0° |
C2 | C3 | O3 | 109.4° | 109.6° |
C2 | C3 | H3 | 107.4° | 109.5° |
F2 | C2 | H2 | 108.7° | 109.6° |
C4 | C3 | O3 | 109.9° | 109.6° |
C4 | C3 | H3 | 106.8° | 109.5° |
C3 | C4 | C5 | 112.6° | 109.2° |
C3 | C4 | O4 | 109.0° | 109.6° |
C3 | C4 | H4 | 107.6° | 109.5° |
O3 | C3 | H3 | 110.4° | 109.6° |
C3 | O3 | HO3 | 109.5° | 114.0° |
C5 | C4 | O4 | 109.3° | 109.5° |
C5 | C4 | H4 | 107.3° | 109.5° |
C4 | C5 | O5 | 112.3° | 109.4° |
C4 | C5 | H51 | 108.5° | 109.4° |
C4 | C5 | H52 | 107.9° | 109.4° |
O4 | C4 | H4 | 111.0° | 109.6° |
C4 | O4 | HO4 | 109.5° | 114.1° |
O5 | C5 | H51 | 108.5° | 109.5° |
O5 | C5 | H52 | 107.9° | 109.5° |
H51 | C5 | H52 | 111.7° | 109.6° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C2 | C1 | O5 | H1 | 120.0° | 120.0° |
C2 | C1 | O5 | H12 | 119.7° | 120.0° |
C2 | C1 | H1 | H12 | 119.7° | 120.0° |
C1 | C2 | C3 | F2 | 123.4° | 119.9° |
C1 | C2 | C3 | H2 | 117.8° | 120.0° |
C1 | C2 | F2 | H2 | 117.8° | 120.2° |
C1 | C2 | C3 | C4 | 48.2° | 57.0° |
C1 | C2 | C3 | O3 | 170.9° | 176.9° |
C1 | C2 | C3 | H3 | 69.2° | 62.8° |
C2 | C1 | O5 | C5 | 12.7° | 61.2° |
O5 | C1 | H1 | H12 | 119.7° | 120.0° |
O5 | C1 | C2 | C3 | 57.6° | 57.6° |
O5 | C1 | C2 | F2 | 180.0° | 177.5° |
O5 | C1 | C2 | H2 | 61.3° | 62.3° |
C1 | O5 | C5 | C4 | 39.3° | 61.2° |
C1 | O5 | C5 | H51 | 159.3° | 58.8° |
C1 | O5 | C5 | H52 | 79.5° | 178.9° |
H1 | C1 | C2 | C3 | 177.6° | 177.6° |
H1 | C1 | C2 | F2 | 60.0° | 62.5° |
H1 | C1 | C2 | H2 | 58.7° | 57.7° |
H1 | C1 | O5 | C5 | 132.7° | 178.8° |
H12 | C1 | C2 | C3 | 62.1° | 62.4° |
H12 | C1 | C2 | F2 | 60.2° | 57.5° |
H12 | C1 | C2 | H2 | 178.9° | 177.7° |
H12 | C1 | O5 | C5 | 107.1° | 58.8° |
C3 | C2 | F2 | H2 | 119.0° | 120.1° |
C2 | C3 | C4 | O3 | 122.4° | 119.9° |
C2 | C3 | C4 | H3 | 117.8° | 119.8° |
C2 | C3 | O3 | H3 | 118.0° | 120.2° |
C2 | C3 | C4 | C5 | 3.3° | 56.9° |
C2 | C3 | C4 | O4 | 118.2° | 176.9° |
C2 | C3 | C4 | H4 | 121.3° | 62.9° |
C2 | C3 | O3 | HO3 | 20.3° | 60.0° |
F2 | C2 | C3 | C4 | 171.6° | 176.8° |
F2 | C2 | C3 | O3 | 65.7° | 63.2° |
F2 | C2 | C3 | H3 | 54.1° | 57.1° |
H2 | C2 | C3 | C4 | 69.6° | 63.0° |
H2 | C2 | C3 | O3 | 53.1° | 56.9° |
H2 | C2 | C3 | H3 | 172.9° | 177.2° |
C4 | C3 | O3 | H3 | 117.6° | 120.2° |
C3 | C4 | C5 | O4 | 121.3° | 120.0° |
C3 | C4 | C5 | H4 | 118.2° | 119.8° |
C3 | C4 | O4 | H4 | 118.4° | 120.1° |
C3 | C4 | C5 | O5 | 46.8° | 57.6° |
C3 | C4 | C5 | H51 | 166.8° | 62.4° |
C3 | C4 | C5 | H52 | 72.0° | 177.6° |
C4 | C3 | O3 | HO3 | 104.1° | 179.6° |
C3 | C4 | O4 | HO4 | 70.6° | 179.9° |
O3 | C3 | C4 | C5 | 119.1° | 176.8° |
O3 | C3 | C4 | O4 | 119.5° | 63.2° |
O3 | C3 | C4 | H4 | 1.0° | 57.0° |
H3 | C3 | C4 | C5 | 121.1° | 62.9° |
H3 | C3 | C4 | O4 | 0.4° | 57.1° |
H3 | C3 | C4 | H4 | 120.9° | 177.3° |
H3 | C3 | O3 | HO3 | 138.3° | 60.3° |
C5 | C4 | O4 | H4 | 118.2° | 120.1° |
C4 | C5 | O5 | H51 | 120.0° | 119.9° |
C4 | C5 | O5 | H52 | 118.8° | 119.9° |
C4 | C5 | H51 | H52 | 118.8° | 120.0° |
C5 | C4 | O4 | HO4 | 166.0° | 60.3° |
O4 | C4 | C5 | O5 | 74.5° | 177.5° |
O4 | C4 | C5 | H51 | 45.5° | 57.6° |
O4 | C4 | C5 | H52 | 166.7° | 62.5° |
H4 | C4 | C5 | O5 | 165.0° | 62.3° |
H4 | C4 | C5 | H51 | 75.0° | 177.8° |
H4 | C4 | C5 | H52 | 46.2° | 57.7° |
H4 | C4 | O4 | HO4 | 47.8° | 59.8° |
O5 | C5 | H51 | H52 | 118.8° | 120.1° |