PRD_900050
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1A | C1A | sing | 1.43Å | 1.51Å | |
| C1A | C2A | sing | 1.53Å | 1.51Å | |
| C1A | O5A | sing | 1.43Å | 1.40Å | |
| C2A | C3A | sing | 1.53Å | 1.51Å | |
| C2A | F2A | sing | 1.40Å | 1.39Å | |
| C3A | C4A | sing | 1.53Å | 1.54Å | |
| C3A | O3A | sing | 1.43Å | 1.42Å | |
| C4A | C5A | sing | 1.53Å | 1.53Å | |
| C4A | O4A | sing | 1.43Å | 1.41Å | |
| C5A | C6A | sing | 1.53Å | 1.53Å | |
| C5A | O5A | sing | 1.43Å | 1.42Å | |
| C6A | O6A | sing | 1.43Å | 1.43Å | |
| O4A | C1B | sing | 1.43Å | 1.42Å | |
| C1B | C2B | sing | 1.53Å | 1.54Å | |
| C1B | O5B | sing | 1.43Å | 1.42Å | |
| C2B | C3B | sing | 1.53Å | 1.53Å | |
| C2B | O2B | sing | 1.43Å | 1.43Å | |
| C3B | C4B | sing | 1.53Å | 1.52Å | |
| C3B | O3B | sing | 1.43Å | 1.43Å | |
| C4B | C5B | sing | 1.53Å | 1.54Å | |
| C4B | O4B | sing | 1.43Å | 1.42Å | |
| C5B | C6B | sing | 1.53Å | 1.53Å | |
| C5B | O5B | sing | 1.43Å | 1.42Å | |
| C6B | O6B | sing | 1.43Å | 1.41Å | |
| C1A | H1A | sing | 1.09Å | 1.10Å | |
| C2A | H2A | sing | 1.09Å | 1.10Å | |
| C3A | H3A | sing | 1.09Å | 1.10Å | |
| C4A | H4A | sing | 1.09Å | 1.10Å | |
| C5A | H5A | sing | 1.09Å | 1.10Å | |
| C6A | H6A | sing | 1.09Å | 1.10Å | |
| C6A | H6AA | sing | 1.09Å | 1.10Å | |
| O3A | HO3A | sing | 0.97Å | 0.95Å | |
| O6A | HO6A | sing | 0.97Å | 0.95Å | |
| C1B | H1B | sing | 1.09Å | 1.10Å | |
| C2B | H2B | sing | 1.09Å | 1.10Å | |
| C3B | H3B | sing | 1.09Å | 1.10Å | |
| C4B | H4B | sing | 1.09Å | 1.10Å | |
| C5B | H5B | sing | 1.09Å | 1.10Å | |
| C6B | H6B | sing | 1.09Å | 1.10Å | |
| C6B | H6BA | sing | 1.09Å | 1.10Å | |
| O2B | HO2B | sing | 0.97Å | 0.95Å | |
| O3B | HO3B | sing | 0.97Å | 0.95Å | |
| O4B | HO4B | sing | 0.97Å | 0.95Å | |
| O6B | HO6B | sing | 0.97Å | 0.95Å | |
| O1A | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1A | C1A | C2A | 107.7° | 109.5° |
| O1A | C1A | O5A | 110.5° | 109.4° |
| O1A | C1A | H1A | 111.6° | 109.5° |
| C1A | O1A | H1 | 109.5° | 114.0° |
| C2A | C1A | O5A | 114.0° | 109.4° |
| C1A | C2A | C3A | 108.8° | 109.2° |
| C1A | C2A | F2A | 112.1° | 109.5° |
| C2A | C1A | H1A | 107.9° | 109.5° |
| C1A | C2A | H2A | 108.6° | 109.5° |
| C1A | O5A | C5A | 113.9° | 114.1° |
| O5A | C1A | H1A | 105.0° | 109.5° |
| C3A | C2A | F2A | 110.9° | 109.5° |
| C2A | C3A | C4A | 107.4° | 109.0° |
| C2A | C3A | O3A | 109.2° | 109.5° |
| C3A | C2A | H2A | 109.9° | 109.5° |
| C2A | C3A | H3A | 112.6° | 109.6° |
| F2A | C2A | H2A | 106.5° | 109.6° |
| C4A | C3A | O3A | 113.7° | 109.5° |
| C3A | C4A | C5A | 109.2° | 109.1° |
| C3A | C4A | O4A | 109.5° | 109.5° |
| C4A | C3A | H3A | 108.0° | 109.5° |
| C3A | C4A | H4A | 109.7° | 109.5° |
| O3A | C3A | H3A | 106.1° | 109.6° |
| C3A | O3A | HO3A | 109.5° | 114.0° |
| C5A | C4A | O4A | 109.6° | 109.5° |
| C4A | C5A | C6A | 112.7° | 109.5° |
| C4A | C5A | O5A | 107.9° | 109.4° |
| C5A | C4A | H4A | 109.6° | 109.5° |
| C4A | C5A | H5A | 107.1° | 109.4° |
| C4A | O4A | C1B | 113.4° | 113.9° |
| O4A | C4A | H4A | 109.3° | 109.6° |
| C6A | C5A | O5A | 105.3° | 109.5° |
| C5A | C6A | O6A | 107.5° | 109.5° |
| C6A | C5A | H5A | 109.7° | 109.5° |
| C5A | C6A | H6A | 110.1° | 109.4° |
| C5A | C6A | H6AA | 110.6° | 109.4° |
| O5A | C5A | H5A | 114.3° | 109.5° |
| O6A | C6A | H6A | 110.1° | 109.5° |
| O6A | C6A | H6AA | 110.5° | 109.5° |
| C6A | O6A | HO6A | 109.5° | 114.0° |
| O4A | C1B | C2B | 106.4° | 109.4° |
| O4A | C1B | O5B | 106.9° | 109.5° |
| O4A | C1B | H1B | 112.4° | 109.5° |
| C2B | C1B | O5B | 107.5° | 109.4° |
| C1B | C2B | C3B | 108.1° | 109.2° |
| C1B | C2B | O2B | 108.9° | 109.5° |
| C2B | C1B | H1B | 111.9° | 109.4° |
| C1B | C2B | H2B | 111.1° | 109.5° |
| C1B | O5B | C5B | 115.2° | 114.1° |
| O5B | C1B | H1B | 111.4° | 109.6° |
| C3B | C2B | O2B | 110.3° | 109.5° |
| C2B | C3B | C4B | 111.9° | 109.1° |
| C2B | C3B | O3B | 108.5° | 109.6° |
| C3B | C2B | H2B | 109.7° | 109.6° |
| C2B | C3B | H3B | 109.0° | 109.6° |
| O2B | C2B | H2B | 108.8° | 109.5° |
| C2B | O2B | HO2B | 109.5° | 113.9° |
| C4B | C3B | O3B | 110.8° | 109.5° |
| C3B | C4B | C5B | 112.8° | 109.1° |
| C3B | C4B | O4B | 106.3° | 109.6° |
| C4B | C3B | H3B | 106.5° | 109.6° |
| C3B | C4B | H4B | 111.1° | 109.5° |
| O3B | C3B | H3B | 110.1° | 109.5° |
| C3B | O3B | HO3B | 109.5° | 114.0° |
| C5B | C4B | O4B | 113.9° | 109.5° |
| C4B | C5B | C6B | 115.4° | 109.4° |
| C4B | C5B | O5B | 109.1° | 109.4° |
| C5B | C4B | H4B | 103.1° | 109.5° |
| C4B | C5B | H5B | 105.4° | 109.5° |
| O4B | C4B | H4B | 109.9° | 109.6° |
| C4B | O4B | HO4B | 109.5° | 114.0° |
| C6B | C5B | O5B | 108.5° | 109.5° |
| C5B | C6B | O6B | 112.0° | 109.5° |
| C6B | C5B | H5B | 106.0° | 109.4° |
| C5B | C6B | H6B | 108.6° | 109.5° |
| C5B | C6B | H6BA | 108.1° | 109.5° |
| O5B | C5B | H5B | 112.6° | 109.6° |
| O6B | C6B | H6B | 108.6° | 109.5° |
| O6B | C6B | H6BA | 108.1° | 109.4° |
| C6B | O6B | HO6B | 109.5° | 114.0° |
| H6A | C6A | H6AA | 107.9° | 109.5° |
| H6B | C6B | H6BA | 111.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1A | C1A | C2A | O5A | 123.1° | 119.9° |
| O1A | C1A | C2A | H1A | 120.7° | 120.0° |
| O1A | C1A | O5A | H1A | 120.5° | 120.0° |
| O1A | C1A | C2A | C3A | 68.6° | 62.3° |
| O1A | C1A | C2A | F2A | 54.4° | 57.5° |
| O1A | C1A | O5A | C5A | 64.6° | 58.8° |
| O1A | C1A | C2A | H2A | 171.8° | 177.8° |
| C2A | C1A | O5A | H1A | 117.9° | 120.0° |
| C1A | C2A | C3A | F2A | 123.8° | 119.9° |
| C1A | C2A | C3A | H2A | 118.8° | 119.9° |
| C1A | C2A | F2A | H2A | 118.6° | 120.2° |
| C1A | C2A | C3A | C4A | 55.8° | 57.0° |
| C1A | C2A | C3A | O3A | 179.5° | 176.8° |
| C2A | C1A | O5A | C5A | 57.0° | 61.1° |
| C1A | C2A | C3A | H3A | 62.9° | 62.9° |
| C2A | C1A | O1A | H1 | 177.3° | 180.0° |
| O5A | C1A | C2A | C3A | 54.5° | 57.6° |
| O5A | C1A | C2A | F2A | 177.5° | 177.5° |
| C1A | O5A | C5A | C4A | 58.8° | 61.1° |
| C1A | O5A | C5A | C6A | 179.3° | 178.9° |
| O5A | C1A | C2A | H2A | 65.1° | 62.3° |
| C1A | O5A | C5A | H5A | 60.3° | 58.8° |
| O5A | C1A | O1A | H1 | 52.1° | 60.1° |
| C3A | C2A | F2A | H2A | 119.5° | 120.2° |
| C2A | C3A | C4A | O3A | 120.9° | 119.8° |
| C2A | C3A | C4A | H3A | 121.6° | 119.9° |
| C2A | C3A | O3A | H3A | 121.6° | 120.3° |
| C2A | C3A | C4A | C5A | 61.2° | 57.0° |
| C2A | C3A | C4A | O4A | 178.9° | 176.9° |
| C3A | C2A | C1A | H1A | 170.8° | 177.6° |
| C2A | C3A | C4A | H4A | 59.0° | 62.9° |
| C2A | C3A | O3A | HO3A | 73.7° | 60.0° |
| F2A | C2A | C3A | C4A | 179.6° | 176.9° |
| F2A | C2A | C3A | O3A | 56.8° | 63.3° |
| F2A | C2A | C1A | H1A | 66.2° | 62.5° |
| F2A | C2A | C3A | H3A | 60.8° | 57.0° |
| C4A | C3A | O3A | H3A | 118.6° | 120.2° |
| C3A | C4A | C5A | O4A | 119.9° | 119.9° |
| C3A | C4A | C5A | H4A | 120.2° | 119.9° |
| C3A | C4A | O4A | H4A | 120.2° | 120.2° |
| C3A | C4A | C5A | C6A | 176.8° | 177.6° |
| C3A | C4A | C5A | O5A | 61.1° | 57.6° |
| C3A | C4A | O4A | C1B | 137.7° | 90.0° |
| C4A | C3A | C2A | H2A | 63.0° | 62.9° |
| C3A | C4A | C5A | H5A | 62.4° | 62.4° |
| C4A | C3A | O3A | HO3A | 166.4° | 179.6° |
| O3A | C3A | C4A | C5A | 178.0° | 176.8° |
| O3A | C3A | C4A | O4A | 58.0° | 63.3° |
| O3A | C3A | C2A | H2A | 60.6° | 56.9° |
| O3A | C3A | C4A | H4A | 61.9° | 57.0° |
| C5A | C4A | O4A | H4A | 120.1° | 120.2° |
| C4A | C5A | C6A | O5A | 117.3° | 120.0° |
| C4A | C5A | C6A | H5A | 119.3° | 120.0° |
| C4A | C5A | O5A | H5A | 119.0° | 119.9° |
| C4A | C5A | C6A | O6A | 59.6° | 175.0° |
| C5A | C4A | O4A | C1B | 102.6° | 150.3° |
| C5A | C4A | C3A | H3A | 60.5° | 62.9° |
| C4A | C5A | C6A | H6A | 179.6° | 55.0° |
| C4A | C5A | C6A | H6AA | 61.2° | 65.0° |
| O4A | C4A | C5A | C6A | 63.2° | 62.5° |
| O4A | C4A | C5A | O5A | 179.0° | 177.5° |
| C4A | O4A | C1B | C2B | 170.6° | 175.0° |
| C4A | O4A | C1B | O5B | 74.8° | 65.1° |
| O4A | C4A | C3A | H3A | 59.5° | 57.0° |
| O4A | C4A | C5A | H5A | 57.5° | 57.5° |
| C4A | O4A | C1B | H1B | 47.8° | 55.0° |
| C6A | C5A | O5A | H5A | 120.4° | 120.1° |
| C5A | C6A | O6A | H6A | 120.0° | 120.0° |
| C5A | C6A | O6A | H6AA | 120.8° | 120.0° |
| C6A | C5A | C4A | H4A | 56.7° | 57.7° |
| C5A | C6A | H6A | H6AA | 120.8° | 120.0° |
| C5A | C6A | O6A | HO6A | 42.7° | 180.0° |
| O5A | C5A | C6A | O6A | 57.7° | 65.1° |
| C5A | O5A | C1A | H1A | 174.9° | 178.8° |
| O5A | C5A | C4A | H4A | 59.1° | 62.3° |
| O5A | C5A | C6A | H6A | 62.3° | 174.9° |
| O5A | C5A | C6A | H6AA | 178.5° | 54.9° |
| O6A | C6A | C5A | H5A | 178.8° | 55.0° |
| O6A | C6A | H6A | H6AA | 120.8° | 120.1° |
| O4A | C1B | C2B | O5B | 114.2° | 120.0° |
| O4A | C1B | C2B | H1B | 123.1° | 120.0° |
| O4A | C1B | O5B | H1B | 123.2° | 120.1° |
| O4A | C1B | C2B | C3B | 174.7° | 177.6° |
| O4A | C1B | C2B | O2B | 65.5° | 62.5° |
| O4A | C1B | O5B | C5B | 178.5° | 178.9° |
| C1B | O4A | C4A | H4A | 17.5° | 30.2° |
| O4A | C1B | C2B | H2B | 54.4° | 57.6° |
| C2B | C1B | O5B | H1B | 122.9° | 119.9° |
| C1B | C2B | C3B | O2B | 118.9° | 119.9° |
| C1B | C2B | C3B | H2B | 121.2° | 120.0° |
| C1B | C2B | O2B | H2B | 121.2° | 120.1° |
| C1B | C2B | C3B | C4B | 53.0° | 57.0° |
| C1B | C2B | C3B | O3B | 175.6° | 176.9° |
| C2B | C1B | O5B | C5B | 67.6° | 61.2° |
| C1B | C2B | C3B | H3B | 64.5° | 62.9° |
| C1B | C2B | O2B | HO2B | 28.1° | 60.0° |
| O5B | C1B | C2B | C3B | 60.5° | 57.6° |
| O5B | C1B | C2B | O2B | 179.7° | 177.5° |
| C1B | O5B | C5B | C4B | 60.2° | 61.2° |
| C1B | O5B | C5B | C6B | 173.4° | 178.8° |
| O5B | C1B | C2B | H2B | 59.9° | 62.3° |
| C1B | O5B | C5B | H5B | 56.5° | 58.8° |
| C3B | C2B | O2B | H2B | 120.4° | 120.2° |
| C2B | C3B | C4B | O3B | 121.2° | 119.9° |
| C2B | C3B | C4B | H3B | 119.1° | 120.0° |
| C2B | C3B | O3B | H3B | 119.2° | 120.2° |
| C2B | C3B | C4B | C5B | 47.6° | 57.0° |
| C2B | C3B | C4B | O4B | 173.1° | 176.9° |
| C3B | C2B | C1B | H1B | 62.1° | 62.4° |
| C2B | C3B | C4B | H4B | 67.4° | 62.9° |
| C3B | C2B | O2B | HO2B | 90.4° | 179.7° |
| C2B | C3B | O3B | HO3B | 89.3° | 60.0° |
| O2B | C2B | C3B | C4B | 172.0° | 176.9° |
| O2B | C2B | C3B | O3B | 65.5° | 63.3° |
| O2B | C2B | C1B | H1B | 57.7° | 57.5° |
| O2B | C2B | C3B | H3B | 54.4° | 56.9° |
| C4B | C3B | O3B | H3B | 117.6° | 120.2° |
| C3B | C4B | C5B | O4B | 121.2° | 119.9° |
| C3B | C4B | C5B | H4B | 119.8° | 119.9° |
| C3B | C4B | O4B | H4B | 120.2° | 120.2° |
| C3B | C4B | C5B | C6B | 170.4° | 177.6° |
| C3B | C4B | C5B | O5B | 48.1° | 57.6° |
| C4B | C3B | C2B | H2B | 68.2° | 62.9° |
| C3B | C4B | C5B | H5B | 73.1° | 62.5° |
| C4B | C3B | O3B | HO3B | 147.5° | 179.6° |
| C3B | C4B | O4B | HO4B | 132.7° | 60.1° |
| O3B | C3B | C4B | C5B | 168.8° | 176.9° |
| O3B | C3B | C4B | O4B | 65.7° | 63.3° |
| O3B | C3B | C2B | H2B | 54.4° | 56.9° |
| O3B | C3B | C4B | H4B | 53.8° | 57.0° |
| C5B | C4B | O4B | H4B | 115.0° | 120.2° |
| C4B | C5B | C6B | O5B | 122.7° | 119.9° |
| C4B | C5B | C6B | H5B | 116.2° | 119.9° |
| C4B | C5B | O5B | H5B | 116.6° | 120.0° |
| C4B | C5B | C6B | O6B | 66.8° | 175.0° |
| C5B | C4B | C3B | H3B | 71.4° | 63.0° |
| C4B | C5B | C6B | H6B | 173.2° | 55.0° |
| C4B | C5B | C6B | H6BA | 52.1° | 65.0° |
| C5B | C4B | O4B | HO4B | 102.5° | 179.7° |
| O4B | C4B | C5B | C6B | 68.3° | 62.5° |
| O4B | C4B | C5B | O5B | 169.3° | 177.5° |
| O4B | C4B | C3B | H3B | 54.0° | 56.9° |
| O4B | C4B | C5B | H5B | 48.2° | 57.4° |
| C6B | C5B | O5B | H5B | 117.0° | 120.0° |
| C5B | C6B | O6B | H6B | 120.0° | 120.1° |
| C5B | C6B | O6B | H6BA | 118.9° | 120.0° |
| C6B | C5B | C4B | H4B | 50.6° | 57.8° |
| C5B | C6B | H6B | H6BA | 119.0° | 120.0° |
| C5B | C6B | O6B | HO6B | 60.0° | 180.0° |
| O5B | C5B | C6B | O6B | 55.8° | 65.0° |
| C5B | O5B | C1B | H1B | 55.3° | 58.7° |
| O5B | C5B | C4B | H4B | 71.7° | 62.3° |
| O5B | C5B | C6B | H6B | 64.1° | 174.9° |
| O5B | C5B | C6B | H6BA | 174.8° | 54.9° |
| O6B | C6B | C5B | H5B | 177.0° | 55.1° |
| O6B | C6B | H6B | H6BA | 119.0° | 119.9° |
| H1A | C1A | C2A | H2A | 51.1° | 57.7° |
| H1A | C1A | O1A | H1 | 64.4° | 60.0° |
| H2A | C2A | C3A | H3A | 178.2° | 177.2° |
| H3A | C3A | C4A | H4A | 179.4° | 177.2° |
| H3A | C3A | O3A | HO3A | 47.8° | 60.2° |
| H4A | C4A | C5A | H5A | 177.4° | 177.7° |
| H5A | C5A | C6A | H6A | 61.2° | 65.0° |
| H5A | C5A | C6A | H6AA | 58.1° | 175.0° |
| H6A | C6A | O6A | HO6A | 162.8° | 60.1° |
| H6AA | C6A | O6A | HO6A | 78.0° | 60.0° |
| H1B | C1B | C2B | H2B | 177.5° | 177.6° |
| H2B | C2B | C3B | H3B | 174.2° | 177.1° |
| H2B | C2B | O2B | HO2B | 149.3° | 60.1° |
| H3B | C3B | C4B | H4B | 173.5° | 177.2° |
| H3B | C3B | O3B | HO3B | 29.9° | 60.3° |
| H4B | C4B | C5B | H5B | 167.1° | 177.7° |
| H4B | C4B | O4B | HO4B | 12.5° | 60.1° |
| H5B | C5B | C6B | H6B | 57.0° | 65.0° |
| H5B | C5B | C6B | H6BA | 64.1° | 175.0° |
| H6B | C6B | O6B | HO6B | 60.0° | 59.9° |
| H6BA | C6B | O6B | HO6B | 178.9° | 60.0° |
