PRD_900115
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1A | O5A | sing | 1.43Å | 1.48Å | |
| C1A | O1A | sing | 1.43Å | 1.43Å | |
| C1A | C2A | sing | 1.53Å | 1.54Å | |
| C2A | C3A | sing | 1.53Å | 1.55Å | |
| C2A | O2A | sing | 1.43Å | 1.44Å | |
| C3A | C4A | sing | 1.53Å | 1.53Å | |
| C3A | O3A | sing | 1.43Å | 1.45Å | |
| C4A | O4A | sing | 1.43Å | 1.41Å | |
| C4A | C5A | sing | 1.53Å | 1.56Å | |
| C5A | C6A | sing | 1.53Å | 1.51Å | |
| C5A | O5A | sing | 1.43Å | 1.47Å | |
| C6A | O6A | sing | 1.43Å | 1.42Å | |
| O4A | C1B | sing | 1.43Å | 1.41Å | |
| C1B | C2B | sing | 1.53Å | 1.55Å | |
| C1B | O5B | sing | 1.43Å | 1.46Å | |
| C2B | C3B | sing | 1.53Å | 1.53Å | |
| C2B | O2B | sing | 1.43Å | 1.43Å | |
| C3B | O3B | sing | 1.43Å | 1.40Å | |
| C3B | C4B | sing | 1.53Å | 1.52Å | |
| C4B | C5B | sing | 1.53Å | 1.53Å | |
| C4B | O4B | sing | 1.43Å | 1.44Å | |
| C5B | O5B | sing | 1.43Å | 1.48Å | |
| C5B | C6B | sing | 1.53Å | 1.57Å | |
| C6B | O6B | sing | 1.43Å | 1.43Å | |
| 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 | H6A1 | sing | 1.09Å | 1.10Å | |
| C6A | H6A2 | sing | 1.09Å | 1.10Å | |
| O2A | H2O1 | sing | 0.97Å | 0.95Å | |
| O3A | H3O1 | sing | 0.97Å | 0.95Å | |
| O6A | H6A | 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 | H6B1 | sing | 1.09Å | 1.10Å | |
| C6B | H6B2 | sing | 1.09Å | 1.10Å | |
| O2B | H2O2 | sing | 0.97Å | 0.95Å | |
| O3B | H3O2 | sing | 0.97Å | 0.95Å | |
| O4B | H4O1 | sing | 0.97Å | 0.95Å | |
| O6B | H6B | sing | 0.97Å | 0.95Å | |
| O1A | H1O1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O5A | C1A | O1A | 108.1° | 109.5° |
| O5A | C1A | C2A | 106.1° | 109.4° |
| C1A | O5A | C5A | 110.8° | 114.1° |
| O5A | C1A | H1A | 111.1° | 109.5° |
| O1A | C1A | C2A | 109.2° | 109.5° |
| O1A | C1A | H1A | 111.9° | 109.5° |
| C1A | O1A | H1O1 | 109.5° | 114.0° |
| C1A | C2A | C3A | 111.9° | 109.2° |
| C1A | C2A | O2A | 109.6° | 109.5° |
| C2A | C1A | H1A | 110.2° | 109.5° |
| C1A | C2A | H2A | 108.1° | 109.5° |
| C3A | C2A | O2A | 109.6° | 109.6° |
| C2A | C3A | C4A | 109.7° | 109.0° |
| C2A | C3A | O3A | 105.7° | 109.6° |
| C3A | C2A | H2A | 108.0° | 109.5° |
| C2A | C3A | H3A | 110.5° | 109.6° |
| O2A | C2A | H2A | 109.5° | 109.6° |
| C2A | O2A | H2O1 | 109.5° | 114.0° |
| C4A | C3A | O3A | 108.2° | 109.5° |
| C3A | C4A | O4A | 113.2° | 109.5° |
| C3A | C4A | C5A | 110.4° | 109.1° |
| C4A | C3A | H3A | 110.7° | 109.5° |
| C3A | C4A | H4A | 108.7° | 109.5° |
| O3A | C3A | H3A | 111.9° | 109.6° |
| C3A | O3A | H3O1 | 109.5° | 114.0° |
| O4A | C4A | C5A | 105.8° | 109.5° |
| C4A | O4A | C1B | 116.9° | 114.0° |
| O4A | C4A | H4A | 110.4° | 109.5° |
| C4A | C5A | C6A | 116.7° | 109.5° |
| C4A | C5A | O5A | 105.8° | 109.4° |
| C5A | C4A | H4A | 108.3° | 109.6° |
| C4A | C5A | H5A | 106.3° | 109.5° |
| C6A | C5A | O5A | 113.2° | 109.5° |
| C5A | C6A | O6A | 117.3° | 109.5° |
| C6A | C5A | H5A | 106.9° | 109.5° |
| C5A | C6A | H6A1 | 107.5° | 109.5° |
| C5A | C6A | H6A2 | 107.5° | 109.5° |
| O5A | C5A | H5A | 107.4° | 109.5° |
| O6A | C6A | H6A1 | 107.5° | 109.5° |
| O6A | C6A | H6A2 | 107.5° | 109.5° |
| C6A | O6A | H6A | 109.5° | 114.0° |
| O4A | C1B | C2B | 105.6° | 109.5° |
| O4A | C1B | O5B | 107.7° | 109.5° |
| O4A | C1B | H1B | 112.0° | 109.5° |
| C2B | C1B | O5B | 110.3° | 109.4° |
| C1B | C2B | C3B | 110.2° | 109.2° |
| C1B | C2B | O2B | 110.4° | 109.5° |
| C2B | C1B | H1B | 109.9° | 109.5° |
| C1B | C2B | H2B | 108.6° | 109.5° |
| C1B | O5B | C5B | 109.2° | 114.1° |
| O5B | C1B | H1B | 111.1° | 109.5° |
| C3B | C2B | O2B | 108.6° | 109.6° |
| C2B | C3B | O3B | 113.3° | 109.5° |
| C2B | C3B | C4B | 110.5° | 109.0° |
| C3B | C2B | H2B | 108.8° | 109.5° |
| C2B | C3B | H3B | 106.9° | 109.6° |
| O2B | C2B | H2B | 110.1° | 109.6° |
| C2B | O2B | H2O2 | 109.5° | 114.0° |
| O3B | C3B | C4B | 110.5° | 109.6° |
| O3B | C3B | H3B | 108.5° | 109.5° |
| C3B | O3B | H3O2 | 109.5° | 114.0° |
| C3B | C4B | C5B | 113.3° | 109.2° |
| C3B | C4B | O4B | 107.2° | 109.5° |
| C4B | C3B | H3B | 107.0° | 109.6° |
| C3B | C4B | H4B | 108.0° | 109.5° |
| C5B | C4B | O4B | 111.4° | 109.5° |
| C4B | C5B | O5B | 108.2° | 109.4° |
| C4B | C5B | C6B | 111.8° | 109.5° |
| C5B | C4B | H4B | 107.8° | 109.5° |
| C4B | C5B | H5B | 112.1° | 109.5° |
| O4B | C4B | H4B | 109.1° | 109.6° |
| C4B | O4B | H4O1 | 109.5° | 114.0° |
| O5B | C5B | C6B | 99.9° | 109.5° |
| O5B | C5B | H5B | 112.8° | 109.5° |
| C5B | C6B | O6B | 100.4° | 109.4° |
| C6B | C5B | H5B | 111.4° | 109.5° |
| C5B | C6B | H6B1 | 111.7° | 109.5° |
| C5B | C6B | H6B2 | 111.7° | 109.5° |
| O6B | C6B | H6B1 | 111.7° | 109.5° |
| O6B | C6B | H6B2 | 111.7° | 109.5° |
| C6B | O6B | H6B | 109.5° | 114.0° |
| H6A1 | C6A | H6A2 | 109.5° | 109.5° |
| H6B1 | C6B | H6B2 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O5A | C1A | O1A | C2A | 115.0° | 120.0° |
| O5A | C1A | O1A | H1A | 122.7° | 120.0° |
| O5A | C1A | C2A | H1A | 120.4° | 119.9° |
| O5A | C1A | C2A | C3A | 57.9° | 57.6° |
| O5A | C1A | C2A | O2A | 63.9° | 62.3° |
| C1A | O5A | C5A | C4A | 69.5° | 61.2° |
| C1A | O5A | C5A | C6A | 161.5° | 178.9° |
| O5A | C1A | C2A | H2A | 176.8° | 177.5° |
| C1A | O5A | C5A | H5A | 43.7° | 58.9° |
| O5A | C1A | O1A | H1O1 | 180.0° | 60.0° |
| O1A | C1A | C2A | H1A | 123.3° | 120.0° |
| O1A | C1A | C2A | C3A | 174.2° | 177.6° |
| O1A | C1A | C2A | O2A | 52.4° | 57.7° |
| O1A | C1A | O5A | C5A | 174.9° | 178.9° |
| O1A | C1A | C2A | H2A | 66.9° | 62.5° |
| C1A | C2A | C3A | O2A | 121.8° | 119.9° |
| C1A | C2A | C3A | H2A | 118.9° | 119.9° |
| C1A | C2A | O2A | H2A | 118.4° | 120.1° |
| C1A | C2A | C3A | C4A | 52.5° | 57.0° |
| C1A | C2A | C3A | O3A | 169.0° | 176.8° |
| C2A | C1A | O5A | C5A | 68.1° | 61.1° |
| C1A | C2A | C3A | H3A | 69.8° | 62.9° |
| C1A | C2A | O2A | H2O1 | 180.0° | 60.0° |
| C2A | C1A | O1A | H1O1 | 65.0° | 180.0° |
| C3A | C2A | O2A | H2A | 118.4° | 120.1° |
| C2A | C3A | C4A | O3A | 114.9° | 119.9° |
| C2A | C3A | C4A | H3A | 122.2° | 119.9° |
| C2A | C3A | O3A | H3A | 120.3° | 120.3° |
| C2A | C3A | C4A | O4A | 171.7° | 176.9° |
| C2A | C3A | C4A | C5A | 53.2° | 57.0° |
| C3A | C2A | C1A | H1A | 62.5° | 62.3° |
| C2A | C3A | C4A | H4A | 65.4° | 63.0° |
| C3A | C2A | O2A | H2O1 | 56.8° | 179.7° |
| C2A | C3A | O3A | H3O1 | 180.0° | 60.0° |
| O2A | C2A | C3A | C4A | 69.4° | 62.9° |
| O2A | C2A | C3A | O3A | 47.1° | 56.9° |
| O2A | C2A | C1A | H1A | 175.7° | 177.7° |
| O2A | C2A | C3A | H3A | 168.3° | 177.2° |
| C4A | C3A | O3A | H3A | 122.2° | 120.2° |
| C3A | C4A | O4A | C5A | 121.0° | 119.6° |
| C3A | C4A | O4A | H4A | 122.0° | 120.1° |
| C3A | C4A | C5A | H4A | 118.8° | 119.9° |
| C3A | C4A | C5A | C6A | 172.5° | 177.6° |
| C3A | C4A | C5A | O5A | 60.7° | 57.6° |
| C3A | C4A | O4A | C1B | 90.8° | 90.0° |
| C4A | C3A | C2A | H2A | 171.4° | 176.9° |
| C3A | C4A | C5A | H5A | 53.3° | 62.4° |
| C4A | C3A | O3A | H3O1 | 62.5° | 179.5° |
| O3A | C3A | C4A | O4A | 73.4° | 63.3° |
| O3A | C3A | C4A | C5A | 168.1° | 176.9° |
| O3A | C3A | C2A | H2A | 72.1° | 63.3° |
| O3A | C3A | C4A | H4A | 49.5° | 56.9° |
| O4A | C4A | C5A | H4A | 118.3° | 120.2° |
| O4A | C4A | C5A | C6A | 49.6° | 62.5° |
| O4A | C4A | C5A | O5A | 176.5° | 177.5° |
| C4A | O4A | C1B | C2B | 161.4° | 175.0° |
| C4A | O4A | C1B | O5B | 80.7° | 65.0° |
| O4A | C4A | C3A | H3A | 49.5° | 57.0° |
| O4A | C4A | C5A | H5A | 69.6° | 57.5° |
| C4A | O4A | C1B | H1B | 41.8° | 55.0° |
| C4A | C5A | C6A | O5A | 123.1° | 119.9° |
| C4A | C5A | C6A | H5A | 118.8° | 120.0° |
| C4A | C5A | O5A | H5A | 113.2° | 120.0° |
| C4A | C5A | C6A | O6A | 78.8° | 175.0° |
| C5A | C4A | O4A | C1B | 148.2° | 150.3° |
| C5A | C4A | C3A | H3A | 69.0° | 62.9° |
| C4A | C5A | C6A | H6A1 | 160.1° | 55.0° |
| C4A | C5A | C6A | H6A2 | 42.3° | 65.0° |
| C6A | C5A | O5A | H5A | 117.8° | 120.0° |
| C5A | C6A | O6A | H6A1 | 121.1° | 120.0° |
| C5A | C6A | O6A | H6A2 | 121.1° | 120.0° |
| C6A | C5A | C4A | H4A | 68.7° | 57.7° |
| C5A | C6A | H6A1 | H6A2 | 116.4° | 120.0° |
| C5A | C6A | O6A | H6A | 180.0° | 180.0° |
| O5A | C5A | C6A | O6A | 44.3° | 65.0° |
| C5A | O5A | C1A | H1A | 51.7° | 58.8° |
| O5A | C5A | C4A | H4A | 58.1° | 62.3° |
| O5A | C5A | C6A | H6A1 | 76.8° | 174.9° |
| O5A | C5A | C6A | H6A2 | 165.5° | 54.9° |
| O6A | C6A | C5A | H5A | 162.4° | 55.0° |
| O6A | C6A | H6A1 | H6A2 | 116.5° | 120.0° |
| O4A | C1B | C2B | O5B | 116.2° | 120.0° |
| O4A | C1B | C2B | H1B | 121.0° | 120.0° |
| O4A | C1B | O5B | H1B | 123.0° | 120.0° |
| O4A | C1B | C2B | C3B | 174.1° | 177.6° |
| O4A | C1B | C2B | O2B | 54.1° | 57.7° |
| O4A | C1B | O5B | C5B | 179.5° | 178.9° |
| C1B | O4A | C4A | H4A | 31.3° | 30.1° |
| O4A | C1B | C2B | H2B | 66.7° | 62.5° |
| C2B | C1B | O5B | H1B | 122.2° | 120.0° |
| C1B | C2B | C3B | O2B | 121.1° | 119.9° |
| C1B | C2B | C3B | H2B | 119.0° | 119.9° |
| C1B | C2B | O2B | H2B | 120.0° | 120.1° |
| C1B | C2B | C3B | O3B | 173.9° | 176.9° |
| C1B | C2B | C3B | C4B | 49.3° | 57.0° |
| C2B | C1B | O5B | C5B | 65.7° | 61.1° |
| C1B | C2B | C3B | H3B | 66.7° | 63.0° |
| C1B | C2B | O2B | H2O2 | 180.0° | 60.0° |
| O5B | C1B | C2B | C3B | 57.9° | 57.6° |
| O5B | C1B | C2B | O2B | 62.0° | 62.3° |
| C1B | O5B | C5B | C4B | 63.9° | 61.1° |
| C1B | O5B | C5B | C6B | 179.1° | 178.9° |
| O5B | C1B | C2B | H2B | 177.1° | 177.5° |
| C1B | O5B | C5B | H5B | 60.7° | 58.9° |
| C3B | C2B | O2B | H2B | 119.1° | 120.2° |
| C2B | C3B | O3B | C4B | 124.6° | 119.5° |
| C2B | C3B | O3B | H3B | 118.4° | 120.2° |
| C2B | C3B | C4B | H3B | 116.0° | 119.9° |
| C2B | C3B | C4B | C5B | 50.5° | 57.0° |
| C2B | C3B | C4B | O4B | 173.8° | 176.9° |
| C3B | C2B | C1B | H1B | 64.9° | 62.4° |
| C2B | C3B | C4B | H4B | 68.8° | 62.9° |
| C3B | C2B | O2B | H2O2 | 59.0° | 179.7° |
| C2B | C3B | O3B | H3O2 | 180.0° | 60.0° |
| O2B | C2B | C3B | O3B | 52.8° | 56.9° |
| O2B | C2B | C3B | C4B | 71.7° | 62.9° |
| O2B | C2B | C1B | H1B | 175.1° | 177.7° |
| O2B | C2B | C3B | H3B | 172.2° | 177.1° |
| O3B | C3B | C4B | H3B | 117.9° | 120.2° |
| O3B | C3B | C4B | C5B | 176.7° | 176.8° |
| O3B | C3B | C4B | O4B | 60.0° | 63.2° |
| O3B | C3B | C2B | H2B | 67.1° | 63.3° |
| O3B | C3B | C4B | H4B | 57.3° | 56.9° |
| C3B | C4B | C5B | O4B | 120.9° | 119.9° |
| C3B | C4B | C5B | H4B | 119.4° | 119.9° |
| C3B | C4B | O4B | H4B | 116.6° | 120.2° |
| C3B | C4B | C5B | O5B | 57.1° | 57.6° |
| C3B | C4B | C5B | C6B | 166.2° | 177.6° |
| C4B | C3B | C2B | H2B | 168.4° | 176.9° |
| C3B | C4B | C5B | H5B | 68.0° | 62.4° |
| C4B | C3B | O3B | H3O2 | 55.4° | 179.5° |
| C3B | C4B | O4B | H4O1 | 180.0° | 60.0° |
| C5B | C4B | O4B | H4B | 118.9° | 120.1° |
| C4B | C5B | O5B | C6B | 117.0° | 120.0° |
| C4B | C5B | O5B | H5B | 124.6° | 120.0° |
| C4B | C5B | C6B | H5B | 126.2° | 120.0° |
| C4B | C5B | C6B | O6B | 173.2° | 175.0° |
| C5B | C4B | C3B | H3B | 65.5° | 63.0° |
| C4B | C5B | C6B | H6B1 | 54.6° | 55.0° |
| C4B | C5B | C6B | H6B2 | 68.3° | 65.0° |
| C5B | C4B | O4B | H4O1 | 55.5° | 179.7° |
| O4B | C4B | C5B | O5B | 178.0° | 177.5° |
| O4B | C4B | C5B | C6B | 72.9° | 62.5° |
| O4B | C4B | C3B | H3B | 57.8° | 57.0° |
| O4B | C4B | C5B | H5B | 53.0° | 57.5° |
| O5B | C5B | C6B | H5B | 119.5° | 120.0° |
| O5B | C5B | C6B | O6B | 72.5° | 65.0° |
| C5B | O5B | C1B | H1B | 56.5° | 58.9° |
| O5B | C5B | C4B | H4B | 62.3° | 62.3° |
| O5B | C5B | C6B | H6B1 | 168.9° | 175.0° |
| O5B | C5B | C6B | H6B2 | 46.0° | 54.9° |
| C5B | C6B | O6B | H6B1 | 118.5° | 120.0° |
| C5B | C6B | O6B | H6B2 | 118.5° | 120.0° |
| C6B | C5B | C4B | H4B | 46.7° | 57.7° |
| C5B | C6B | H6B1 | H6B2 | 124.2° | 120.0° |
| C5B | C6B | O6B | H6B | 180.0° | 180.0° |
| O6B | C6B | C5B | H5B | 47.0° | 55.0° |
| O6B | C6B | H6B1 | H6B2 | 124.2° | 120.0° |
| H1A | C1A | C2A | H2A | 56.4° | 57.5° |
| H1A | C1A | O1A | H1O1 | 57.3° | 60.0° |
| H2A | C2A | C3A | H3A | 49.1° | 57.0° |
| H2A | C2A | O2A | H2O1 | 61.6° | 60.1° |
| H3A | C3A | C4A | H4A | 172.5° | 177.1° |
| H3A | C3A | O3A | H3O1 | 59.7° | 60.3° |
| H4A | C4A | C5A | H5A | 172.1° | 177.7° |
| H5A | C5A | C6A | H6A1 | 41.2° | 65.0° |
| H5A | C5A | C6A | H6A2 | 76.5° | 175.0° |
| H6A1 | C6A | O6A | H6A | 58.9° | 60.0° |
| H6A2 | C6A | O6A | H6A | 58.9° | 60.0° |
| H1B | C1B | C2B | H2B | 54.2° | 57.5° |
| H2B | C2B | C3B | H3B | 52.3° | 56.9° |
| H2B | C2B | O2B | H2O2 | 60.1° | 60.2° |
| H3B | C3B | C4B | H4B | 175.2° | 177.2° |
| H3B | C3B | O3B | H3O2 | 61.5° | 60.2° |
| H4B | C4B | C5B | H5B | 172.6° | 177.7° |
| H4B | C4B | O4B | H4O1 | 63.4° | 60.2° |
| H5B | C5B | C6B | H6B1 | 71.6° | 65.0° |
| H5B | C5B | C6B | H6B2 | 165.5° | 175.0° |
| H6B1 | C6B | O6B | H6B | 61.5° | 60.0° |
| H6B2 | C6B | O6B | H6B | 61.5° | 60.0° |
