ABF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O4 | sing | 1.44Å | 1.45Å | |
| C1 | C2 | sing | 1.54Å | 1.39Å | |
| C1 | O1 | sing | 1.43Å | 1.29Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| O4 | C4 | sing | 1.44Å | 1.45Å | |
| C2 | O2 | sing | 1.43Å | 1.31Å | |
| C2 | C3 | sing | 1.55Å | 1.38Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| O2 | HO2 | sing | 0.97Å | 0.99Å | |
| C3 | O3 | sing | 1.43Å | 1.32Å | |
| C3 | C4 | sing | 1.54Å | 1.38Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| O3 | HO3 | sing | 0.97Å | 0.99Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | O5 | sing | 1.43Å | 1.45Å | |
| C5 | H51 | sing | 1.09Å | 1.10Å | |
| C5 | H52 | sing | 1.09Å | 1.10Å | |
| O5 | P' | sing | 1.61Å | 1.61Å | |
| P' | O1X | doub | 1.48Å | 1.48Å | |
| P' | O2X | sing | 1.61Å | 1.52Å | |
| P' | O3X | sing | 1.61Å | 1.49Å | |
| O2X | HO' | sing | 0.97Å | 0.99Å | |
| O3X | HOA | sing | 0.97Å | 0.99Å | |
| O1 | HO1 | sing | 0.97Å | 0.99Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | C1 | C2 | 105.6° | 104.9° |
| O4 | C1 | O1 | 111.8° | 110.3° |
| O4 | C1 | H1 | 112.0° | 110.4° |
| C1 | O4 | C4 | 100.3° | 105.3° |
| C2 | C1 | O1 | 113.7° | 110.4° |
| C2 | C1 | H1 | 110.1° | 110.4° |
| C1 | C2 | O2 | 118.7° | 110.6° |
| C1 | C2 | C3 | 106.1° | 104.0° |
| C1 | C2 | H2 | 109.3° | 110.7° |
| O1 | C1 | H1 | 103.8° | 110.3° |
| C1 | O1 | HO1 | 109.5° | 106.8° |
| O4 | C4 | C3 | 109.2° | 104.8° |
| O4 | C4 | C5 | 111.4° | 110.4° |
| O4 | C4 | H4 | 113.2° | 110.4° |
| O2 | C2 | C3 | 118.2° | 110.5° |
| O2 | C2 | H2 | 93.8° | 110.4° |
| C2 | O2 | HO2 | 109.5° | 106.8° |
| C3 | C2 | H2 | 109.9° | 110.5° |
| C2 | C3 | O3 | 118.2° | 110.5° |
| C2 | C3 | C4 | 106.8° | 104.0° |
| C2 | C3 | H3 | 107.4° | 110.5° |
| O3 | C3 | C4 | 115.0° | 110.6° |
| O3 | C3 | H3 | 97.6° | 110.5° |
| C3 | O3 | HO3 | 109.5° | 106.8° |
| C4 | C3 | H3 | 111.2° | 110.5° |
| C3 | C4 | C5 | 120.2° | 110.5° |
| C3 | C4 | H4 | 102.5° | 110.4° |
| C5 | C4 | H4 | 99.7° | 110.3° |
| C4 | C5 | O5 | 110.2° | 109.5° |
| C4 | C5 | H51 | 109.3° | 109.5° |
| C4 | C5 | H52 | 109.1° | 109.4° |
| O5 | C5 | H51 | 109.3° | 109.5° |
| O5 | C5 | H52 | 109.1° | 109.4° |
| C5 | O5 | P' | 124.5° | 106.8° |
| H51 | C5 | H52 | 110.0° | 109.4° |
| O5 | P' | O1X | 108.2° | 109.4° |
| O5 | P' | O2X | 108.1° | 109.5° |
| O5 | P' | O3X | 100.5° | 109.5° |
| O1X | P' | O2X | 111.8° | 109.5° |
| O1X | P' | O3X | 115.8° | 109.5° |
| O2X | P' | O3X | 111.5° | 109.5° |
| P' | O2X | HO' | 109.5° | 106.8° |
| P' | O3X | HOA | 109.5° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | C1 | C2 | O1 | 122.9° | 118.9° |
| O4 | C1 | C2 | H1 | 121.2° | 118.9° |
| O4 | C1 | O1 | H1 | 120.9° | 122.3° |
| O4 | C1 | C2 | O2 | 170.8° | 94.8° |
| O4 | C1 | C2 | C3 | 35.0° | 23.9° |
| O4 | C1 | C2 | H2 | 83.5° | 142.5° |
| C1 | O4 | C4 | C3 | 18.0° | 40.5° |
| C1 | O4 | C4 | C5 | 117.2° | 159.5° |
| C1 | O4 | C4 | H4 | 131.4° | 78.3° |
| O4 | C1 | O1 | HO1 | 129.4° | 62.9° |
| C2 | C1 | O1 | H1 | 119.6° | 122.3° |
| C2 | C1 | O4 | C4 | 31.7° | 40.5° |
| C1 | C2 | O2 | C3 | 130.6° | 114.6° |
| C1 | C2 | O2 | H2 | 114.4° | 122.9° |
| C1 | C2 | C3 | H2 | 118.0° | 118.8° |
| C1 | C2 | O2 | HO2 | 78.6° | 65.5° |
| C1 | C2 | C3 | O3 | 154.6° | 118.8° |
| C1 | C2 | C3 | C4 | 23.0° | 0.1° |
| C1 | C2 | C3 | H3 | 96.5° | 118.6° |
| C2 | C1 | O1 | HO1 | 111.1° | 178.4° |
| O1 | C1 | O4 | C4 | 92.4° | 159.3° |
| O1 | C1 | C2 | O2 | 47.9° | 24.1° |
| O1 | C1 | C2 | C3 | 87.9° | 142.7° |
| O1 | C1 | C2 | H2 | 153.6° | 98.6° |
| H1 | C1 | O4 | C4 | 151.6° | 78.4° |
| H1 | C1 | C2 | O2 | 68.0° | 146.3° |
| H1 | C1 | C2 | C3 | 156.1° | 95.0° |
| H1 | C1 | C2 | H2 | 37.7° | 23.6° |
| H1 | C1 | O1 | HO1 | 8.5° | 59.3° |
| O4 | C4 | C3 | C2 | 2.3° | 24.0° |
| O4 | C4 | C3 | O3 | 135.6° | 142.7° |
| O4 | C4 | C3 | C5 | 130.6° | 119.0° |
| O4 | C4 | C3 | H4 | 120.2° | 118.8° |
| O4 | C4 | C3 | H3 | 114.7° | 94.6° |
| O4 | C4 | C5 | H4 | 119.7° | 122.2° |
| O4 | C4 | C5 | O5 | 59.9° | 61.4° |
| O4 | C4 | C5 | H51 | 180.0° | 178.5° |
| O4 | C4 | C5 | H52 | 59.8° | 58.5° |
| O2 | C2 | C3 | H2 | 105.9° | 122.5° |
| O2 | C2 | C3 | O3 | 69.3° | 122.5° |
| O2 | C2 | C3 | C4 | 159.1° | 118.8° |
| O2 | C2 | C3 | H3 | 39.7° | 0.1° |
| C3 | C2 | O2 | HO2 | 150.8° | 179.9° |
| C2 | C3 | O3 | C4 | 127.8° | 114.7° |
| C2 | C3 | O3 | H3 | 114.5° | 122.7° |
| C2 | C3 | C4 | H3 | 117.0° | 118.7° |
| C2 | C3 | O3 | HO3 | 65.1° | 65.3° |
| C2 | C3 | C4 | C5 | 132.8° | 143.0° |
| C2 | C3 | C4 | H4 | 118.0° | 94.8° |
| H2 | C2 | O2 | HO2 | 35.8° | 57.4° |
| H2 | C2 | C3 | O3 | 36.6° | 0.0° |
| H2 | C2 | C3 | C4 | 95.0° | 118.7° |
| H2 | C2 | C3 | H3 | 145.5° | 122.6° |
| O3 | C3 | C4 | H3 | 109.7° | 122.6° |
| O3 | C3 | C4 | C5 | 93.9° | 98.3° |
| O3 | C3 | C4 | H4 | 15.3° | 23.9° |
| C4 | C3 | O3 | HO3 | 167.1° | 180.0° |
| C3 | C4 | C5 | H4 | 110.7° | 122.3° |
| C3 | C4 | C5 | O5 | 170.5° | 176.9° |
| C3 | C4 | C5 | H51 | 50.5° | 63.0° |
| C3 | C4 | C5 | H52 | 69.8° | 57.0° |
| H3 | C3 | O3 | HO3 | 49.4° | 57.4° |
| H3 | C3 | C4 | C5 | 15.9° | 24.3° |
| H3 | C3 | C4 | H4 | 125.1° | 146.5° |
| C4 | C5 | O5 | H51 | 120.1° | 120.1° |
| C4 | C5 | O5 | H52 | 119.7° | 119.9° |
| C4 | C5 | H51 | H52 | 119.7° | 119.9° |
| C4 | C5 | O5 | P' | 179.6° | 180.0° |
| H4 | C4 | C5 | O5 | 59.9° | 60.8° |
| H4 | C4 | C5 | H51 | 60.2° | 59.3° |
| H4 | C4 | C5 | H52 | 179.5° | 179.2° |
| O5 | C5 | H51 | H52 | 119.7° | 120.0° |
| C5 | O5 | P' | O1X | 50.1° | 60.0° |
| C5 | O5 | P' | O2X | 71.2° | 180.0° |
| C5 | O5 | P' | O3X | 171.9° | 60.0° |
| H51 | C5 | O5 | P' | 60.3° | 59.9° |
| H52 | C5 | O5 | P' | 59.9° | 60.1° |
| O5 | P' | O1X | O2X | 119.0° | 120.0° |
| O5 | P' | O1X | O3X | 111.8° | 120.0° |
| O5 | P' | O2X | O3X | 109.6° | 120.0° |
| O5 | P' | O2X | HO' | 35.9° | 180.0° |
| O5 | P' | O3X | HOA | 22.3° | 60.0° |
| O1X | P' | O2X | O3X | 131.4° | 120.0° |
| O1X | P' | O2X | HO' | 154.9° | 60.0° |
| O1X | P' | O3X | HOA | 138.5° | 180.0° |
| O2X | P' | O3X | HOA | 92.1° | 60.0° |
| O3X | P' | O2X | HO' | 73.6° | 60.0° |
