PRD_900113
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1A | O1A | sing | 1.43Å | 1.38Å | |
| C1A | C2A | sing | 1.53Å | 1.53Å | |
| C1A | O5A | sing | 1.43Å | 1.46Å | |
| C2A | O2A | sing | 1.43Å | 1.44Å | |
| C2A | C3A | sing | 1.53Å | 1.53Å | |
| C3A | O3A | sing | 1.43Å | 1.44Å | |
| C3A | C4A | sing | 1.53Å | 1.53Å | |
| C4A | O4A | sing | 1.43Å | 1.45Å | |
| C4A | C5A | sing | 1.53Å | 1.55Å | |
| C5A | C6A | sing | 1.53Å | 1.53Å | |
| C5A | O5A | sing | 1.43Å | 1.48Å | |
| C6A | O6A | sing | 1.43Å | 1.43Å | |
| O4A | C1B | sing | 1.43Å | 1.40Å | |
| C1B | C2B | sing | 1.53Å | 1.53Å | |
| C1B | O5B | sing | 1.43Å | 1.45Å | |
| C2B | O2B | sing | 1.43Å | 1.43Å | |
| C2B | C3B | sing | 1.53Å | 1.53Å | |
| C3B | O3B | sing | 1.43Å | 1.44Å | |
| C3B | C4B | sing | 1.53Å | 1.53Å | |
| C4B | O4B | sing | 1.43Å | 1.45Å | |
| C4B | C5B | sing | 1.53Å | 1.54Å | |
| C5B | O5B | sing | 1.43Å | 1.47Å | |
| C5B | C6B | sing | 1.53Å | 1.52Å | |
| 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 | HB | sing | 0.97Å | 0.95Å | |
| O3A | HC | sing | 0.97Å | 0.95Å | |
| O6A | H6A | sing | 0.97Å | 0.95Å | |
| C1B | H1B | sing | 1.09Å | 1.10Å | |
| C2B | HD | sing | 1.09Å | 1.10Å | |
| C3B | HE | sing | 1.09Å | 1.10Å | |
| C4B | HF | 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 | H2B | sing | 0.97Å | 0.95Å | |
| O3B | H3B | sing | 0.97Å | 0.95Å | |
| O4B | H4B | sing | 0.97Å | 0.95Å | |
| O6B | H6B | sing | 0.97Å | 0.95Å | |
| O1A | HA | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1A | C1A | C2A | 109.4° | 109.5° |
| O1A | C1A | O5A | 109.0° | 109.5° |
| O1A | C1A | H1A | 110.7° | 109.5° |
| C1A | O1A | HA | 109.5° | 114.0° |
| C2A | C1A | O5A | 109.7° | 109.4° |
| C1A | C2A | O2A | 109.4° | 109.5° |
| C1A | C2A | C3A | 108.3° | 109.2° |
| C2A | C1A | H1A | 108.6° | 109.5° |
| C1A | C2A | H2A | 109.4° | 109.6° |
| C1A | O5A | C5A | 113.4° | 114.1° |
| O5A | C1A | H1A | 109.5° | 109.5° |
| O2A | C2A | C3A | 109.6° | 109.5° |
| O2A | C2A | H2A | 110.7° | 109.6° |
| C2A | O2A | HB | 109.5° | 114.0° |
| C2A | C3A | O3A | 109.1° | 109.6° |
| C2A | C3A | C4A | 109.4° | 109.0° |
| C3A | C2A | H2A | 109.4° | 109.5° |
| C2A | C3A | H3A | 109.2° | 109.5° |
| O3A | C3A | C4A | 109.4° | 109.5° |
| O3A | C3A | H3A | 110.5° | 109.5° |
| C3A | O3A | HC | 109.5° | 114.0° |
| C3A | C4A | O4A | 109.2° | 109.5° |
| C3A | C4A | C5A | 109.3° | 109.2° |
| C4A | C3A | H3A | 109.2° | 109.6° |
| C3A | C4A | H4A | 109.4° | 109.6° |
| O4A | C4A | C5A | 109.4° | 109.5° |
| C4A | O4A | C1B | 112.2° | 114.0° |
| O4A | C4A | H4A | 110.4° | 109.5° |
| C4A | C5A | C6A | 112.2° | 109.5° |
| C4A | C5A | O5A | 108.8° | 109.4° |
| C5A | C4A | H4A | 109.2° | 109.6° |
| C4A | C5A | H5A | 108.4° | 109.5° |
| C6A | C5A | O5A | 109.6° | 109.5° |
| C5A | C6A | O6A | 109.1° | 109.4° |
| C6A | C5A | H5A | 108.5° | 109.5° |
| C5A | C6A | H6A1 | 109.6° | 109.5° |
| C5A | C6A | H6A2 | 109.6° | 109.5° |
| O5A | C5A | H5A | 109.2° | 109.4° |
| O6A | C6A | H6A1 | 109.6° | 109.4° |
| O6A | C6A | H6A2 | 109.5° | 109.5° |
| C6A | O6A | H6A | 109.5° | 114.0° |
| O4A | C1B | C2B | 109.8° | 109.5° |
| O4A | C1B | O5B | 107.2° | 109.5° |
| O4A | C1B | H1B | 110.5° | 109.4° |
| C2B | C1B | O5B | 110.6° | 109.5° |
| C1B | C2B | O2B | 108.8° | 109.6° |
| C1B | C2B | C3B | 106.9° | 109.1° |
| C2B | C1B | H1B | 108.9° | 109.5° |
| C1B | C2B | HD | 110.0° | 109.5° |
| C1B | O5B | C5B | 112.6° | 114.1° |
| O5B | C1B | H1B | 109.9° | 109.5° |
| O2B | C2B | C3B | 109.6° | 109.5° |
| O2B | C2B | HD | 111.4° | 109.6° |
| C2B | O2B | H2B | 109.5° | 114.0° |
| C2B | C3B | O3B | 109.9° | 109.5° |
| C2B | C3B | C4B | 109.0° | 109.1° |
| C3B | C2B | HD | 109.9° | 109.5° |
| C2B | C3B | HE | 109.4° | 109.6° |
| O3B | C3B | C4B | 108.4° | 109.5° |
| O3B | C3B | HE | 110.7° | 109.5° |
| C3B | O3B | H3B | 109.5° | 114.0° |
| C3B | C4B | O4B | 109.5° | 109.5° |
| C3B | C4B | C5B | 108.8° | 109.1° |
| C4B | C3B | HE | 109.4° | 109.6° |
| C3B | C4B | HF | 109.4° | 109.5° |
| O4B | C4B | C5B | 109.4° | 109.5° |
| O4B | C4B | HF | 110.5° | 109.6° |
| C4B | O4B | H4B | 109.5° | 114.0° |
| C4B | C5B | O5B | 109.9° | 109.4° |
| C4B | C5B | C6B | 112.5° | 109.5° |
| C5B | C4B | HF | 109.2° | 109.6° |
| C4B | C5B | H5B | 108.0° | 109.4° |
| O5B | C5B | C6B | 109.1° | 109.6° |
| O5B | C5B | H5B | 109.0° | 109.5° |
| C5B | C6B | O6B | 108.5° | 109.5° |
| C6B | C5B | H5B | 108.3° | 109.5° |
| C5B | C6B | H6B1 | 109.7° | 109.5° |
| C5B | C6B | H6B2 | 109.7° | 109.4° |
| O6B | C6B | H6B1 | 109.7° | 109.5° |
| O6B | C6B | H6B2 | 109.7° | 109.4° |
| 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) |
| O1A | C1A | C2A | O5A | 119.4° | 119.9° |
| O1A | C1A | C2A | H1A | 120.9° | 120.0° |
| O1A | C1A | O5A | H1A | 121.2° | 120.0° |
| O1A | C1A | C2A | O2A | 62.0° | 62.5° |
| O1A | C1A | C2A | C3A | 178.6° | 177.6° |
| O1A | C1A | O5A | C5A | 180.0° | 178.9° |
| O1A | C1A | C2A | H2A | 59.5° | 57.7° |
| C2A | C1A | O5A | H1A | 119.1° | 120.0° |
| C1A | C2A | O2A | C3A | 118.6° | 119.7° |
| C1A | C2A | O2A | H2A | 120.6° | 120.2° |
| C1A | C2A | C3A | H2A | 119.1° | 119.9° |
| C1A | C2A | C3A | O3A | 179.7° | 176.9° |
| C1A | C2A | C3A | C4A | 59.9° | 57.0° |
| C2A | C1A | O5A | C5A | 60.3° | 61.2° |
| C1A | C2A | C3A | H3A | 59.5° | 62.9° |
| C1A | C2A | O2A | HB | 180.0° | 60.0° |
| C2A | C1A | O1A | HA | 180.0° | 180.0° |
| O5A | C1A | C2A | O2A | 178.6° | 177.5° |
| O5A | C1A | C2A | C3A | 59.2° | 57.7° |
| C1A | O5A | C5A | C4A | 58.8° | 61.2° |
| C1A | O5A | C5A | C6A | 178.2° | 178.9° |
| O5A | C1A | C2A | H2A | 60.0° | 62.3° |
| C1A | O5A | C5A | H5A | 59.4° | 58.8° |
| O5A | C1A | O1A | HA | 60.1° | 60.1° |
| O2A | C2A | C3A | H2A | 121.6° | 120.2° |
| O2A | C2A | C3A | O3A | 61.0° | 63.2° |
| O2A | C2A | C3A | C4A | 179.3° | 176.9° |
| O2A | C2A | C1A | H1A | 58.9° | 57.5° |
| O2A | C2A | C3A | H3A | 59.8° | 56.9° |
| C2A | C3A | O3A | C4A | 119.7° | 119.6° |
| C2A | C3A | O3A | H3A | 120.1° | 120.2° |
| C2A | C3A | C4A | H3A | 119.4° | 119.9° |
| C2A | C3A | C4A | O4A | 60.2° | 62.9° |
| C2A | C3A | C4A | C5A | 59.5° | 57.0° |
| C3A | C2A | C1A | H1A | 60.5° | 62.4° |
| C2A | C3A | C4A | H4A | 178.9° | 177.0° |
| C3A | C2A | O2A | HB | 61.4° | 179.7° |
| C2A | C3A | O3A | HC | 180.0° | 60.1° |
| O3A | C3A | C4A | H3A | 121.0° | 120.2° |
| O3A | C3A | C4A | O4A | 59.3° | 57.0° |
| O3A | C3A | C4A | C5A | 179.0° | 176.9° |
| O3A | C3A | C2A | H2A | 60.5° | 56.9° |
| O3A | C3A | C4A | H4A | 61.5° | 63.1° |
| C3A | C4A | O4A | C5A | 119.5° | 119.7° |
| C3A | C4A | O4A | H4A | 120.3° | 120.1° |
| C3A | C4A | C5A | H4A | 119.5° | 120.0° |
| C3A | C4A | C5A | C6A | 178.6° | 177.5° |
| C3A | C4A | C5A | O5A | 57.1° | 57.6° |
| C3A | C4A | O4A | C1B | 113.3° | 90.1° |
| C4A | C3A | C2A | H2A | 59.2° | 63.0° |
| C3A | C4A | C5A | H5A | 61.6° | 62.4° |
| C4A | C3A | O3A | HC | 60.3° | 179.6° |
| O4A | C4A | C5A | H4A | 120.9° | 120.1° |
| O4A | C4A | C5A | C6A | 59.1° | 57.7° |
| O4A | C4A | C5A | O5A | 62.4° | 62.3° |
| C4A | O4A | C1B | C2B | 140.6° | 175.0° |
| C4A | O4A | C1B | O5B | 99.2° | 65.0° |
| O4A | C4A | C3A | H3A | 179.6° | 177.2° |
| O4A | C4A | C5A | H5A | 178.9° | 177.8° |
| C4A | O4A | C1B | H1B | 20.5° | 55.0° |
| C4A | C5A | C6A | O5A | 121.0° | 119.9° |
| C4A | C5A | C6A | H5A | 119.7° | 120.1° |
| C4A | C5A | O5A | H5A | 118.1° | 120.0° |
| C4A | C5A | C6A | O6A | 165.1° | 175.0° |
| C5A | C4A | O4A | C1B | 127.1° | 150.3° |
| C5A | C4A | C3A | H3A | 60.0° | 62.9° |
| C4A | C5A | C6A | H6A1 | 74.9° | 55.1° |
| C4A | C5A | C6A | H6A2 | 45.2° | 65.0° |
| C6A | C5A | O5A | H5A | 118.8° | 120.1° |
| C5A | C6A | O6A | H6A1 | 119.9° | 119.9° |
| C5A | C6A | O6A | H6A2 | 119.9° | 120.0° |
| C6A | C5A | C4A | H4A | 61.8° | 62.5° |
| C5A | C6A | H6A1 | H6A2 | 120.2° | 120.0° |
| C5A | C6A | O6A | H6A | 180.0° | 180.0° |
| O5A | C5A | C6A | O6A | 44.1° | 65.1° |
| C5A | O5A | C1A | H1A | 58.8° | 58.8° |
| O5A | C5A | C4A | H4A | 176.7° | 177.6° |
| O5A | C5A | C6A | H6A1 | 164.0° | 175.0° |
| O5A | C5A | C6A | H6A2 | 75.8° | 54.9° |
| O6A | C6A | C5A | H5A | 75.1° | 54.9° |
| O6A | C6A | H6A1 | H6A2 | 120.2° | 120.0° |
| O4A | C1B | C2B | O5B | 118.0° | 120.0° |
| O4A | C1B | C2B | H1B | 121.1° | 120.0° |
| O4A | C1B | O5B | H1B | 120.1° | 120.0° |
| O4A | C1B | C2B | O2B | 62.6° | 62.5° |
| O4A | C1B | C2B | C3B | 179.1° | 177.6° |
| O4A | C1B | O5B | C5B | 179.4° | 178.8° |
| C1B | O4A | C4A | H4A | 6.9° | 30.1° |
| O4A | C1B | C2B | HD | 59.7° | 57.7° |
| C2B | C1B | O5B | H1B | 120.2° | 120.0° |
| C1B | C2B | O2B | C3B | 116.6° | 119.7° |
| C1B | C2B | O2B | HD | 121.5° | 120.2° |
| C1B | C2B | C3B | HD | 119.5° | 119.9° |
| C1B | C2B | C3B | O3B | 179.7° | 176.8° |
| C1B | C2B | C3B | C4B | 61.1° | 57.0° |
| C2B | C1B | O5B | C5B | 60.9° | 61.2° |
| C1B | C2B | C3B | HE | 58.5° | 63.0° |
| C1B | C2B | O2B | H2B | 180.0° | 60.0° |
| O5B | C1B | C2B | O2B | 179.4° | 177.5° |
| O5B | C1B | C2B | C3B | 61.1° | 57.6° |
| C1B | O5B | C5B | C4B | 57.9° | 61.1° |
| C1B | O5B | C5B | C6B | 178.3° | 178.9° |
| O5B | C1B | C2B | HD | 58.3° | 62.3° |
| C1B | O5B | C5B | H5B | 60.3° | 58.8° |
| O2B | C2B | C3B | HD | 122.8° | 120.2° |
| O2B | C2B | C3B | O3B | 62.5° | 63.2° |
| O2B | C2B | C3B | C4B | 178.8° | 176.9° |
| O2B | C2B | C1B | H1B | 58.5° | 57.5° |
| O2B | C2B | C3B | HE | 59.2° | 56.9° |
| C2B | C3B | O3B | C4B | 119.0° | 119.6° |
| C2B | C3B | O3B | HE | 120.9° | 120.2° |
| C2B | C3B | C4B | HE | 119.6° | 120.0° |
| C2B | C3B | C4B | O4B | 59.8° | 62.9° |
| C2B | C3B | C4B | C5B | 59.7° | 57.0° |
| C3B | C2B | C1B | H1B | 59.7° | 62.4° |
| C2B | C3B | C4B | HF | 179.0° | 176.9° |
| C3B | C2B | O2B | H2B | 63.4° | 179.7° |
| C2B | C3B | O3B | H3B | 180.0° | 60.0° |
| O3B | C3B | C4B | HE | 120.8° | 120.2° |
| O3B | C3B | C4B | O4B | 59.8° | 57.0° |
| O3B | C3B | C4B | C5B | 179.3° | 176.8° |
| O3B | C3B | C2B | HD | 60.3° | 57.0° |
| O3B | C3B | C4B | HF | 61.4° | 63.2° |
| C3B | C4B | O4B | C5B | 119.2° | 119.7° |
| C3B | C4B | O4B | HF | 120.6° | 120.1° |
| C3B | C4B | C5B | HF | 119.4° | 119.9° |
| C3B | C4B | C5B | O5B | 56.7° | 57.6° |
| C3B | C4B | C5B | C6B | 178.4° | 177.6° |
| C4B | C3B | C2B | HD | 58.4° | 62.9° |
| C3B | C4B | C5B | H5B | 62.1° | 62.4° |
| C4B | C3B | O3B | H3B | 61.0° | 179.6° |
| C3B | C4B | O4B | H4B | 180.0° | 60.1° |
| O4B | C4B | C5B | HF | 121.0° | 120.2° |
| O4B | C4B | C5B | O5B | 62.9° | 62.3° |
| O4B | C4B | C5B | C6B | 58.8° | 57.7° |
| O4B | C4B | C3B | HE | 179.4° | 177.1° |
| O4B | C4B | C5B | H5B | 178.3° | 177.7° |
| C4B | C5B | O5B | C6B | 123.7° | 120.0° |
| C4B | C5B | O5B | H5B | 118.2° | 119.9° |
| C4B | C5B | C6B | H5B | 119.3° | 120.0° |
| C4B | C5B | C6B | O6B | 72.7° | 175.0° |
| C5B | C4B | C3B | HE | 59.9° | 63.0° |
| C4B | C5B | C6B | H6B1 | 47.2° | 54.9° |
| C4B | C5B | C6B | H6B2 | 167.4° | 65.1° |
| C5B | C4B | O4B | H4B | 60.8° | 179.7° |
| O5B | C5B | C6B | H5B | 118.5° | 120.1° |
| O5B | C5B | C6B | O6B | 165.2° | 65.0° |
| C5B | O5B | C1B | H1B | 59.2° | 58.8° |
| O5B | C5B | C4B | HF | 176.1° | 177.5° |
| O5B | C5B | C6B | H6B1 | 75.0° | 174.9° |
| O5B | C5B | C6B | H6B2 | 45.3° | 54.9° |
| C5B | C6B | O6B | H6B1 | 119.8° | 120.1° |
| C5B | C6B | O6B | H6B2 | 119.9° | 119.9° |
| C6B | C5B | C4B | HF | 62.2° | 62.5° |
| C5B | C6B | H6B1 | H6B2 | 120.4° | 120.0° |
| C5B | C6B | O6B | H6B | 180.0° | 180.0° |
| O6B | C6B | C5B | H5B | 46.6° | 55.1° |
| O6B | C6B | H6B1 | H6B2 | 120.5° | 120.0° |
| H1A | C1A | C2A | H2A | 179.6° | 177.7° |
| H1A | C1A | O1A | HA | 60.3° | 60.0° |
| H2A | C2A | C3A | H3A | 178.6° | 177.1° |
| H2A | C2A | O2A | HB | 59.4° | 60.2° |
| H3A | C3A | C4A | H4A | 59.5° | 57.1° |
| H3A | C3A | O3A | HC | 60.0° | 60.1° |
| H4A | C4A | C5A | H5A | 58.0° | 57.6° |
| H5A | C5A | C6A | H6A1 | 44.8° | 65.0° |
| H5A | C5A | C6A | H6A2 | 165.0° | 174.9° |
| H6A1 | C6A | O6A | H6A | 60.1° | 60.1° |
| H6A2 | C6A | O6A | H6A | 60.1° | 59.9° |
| H1B | C1B | C2B | HD | 179.1° | 177.7° |
| HD | C2B | C3B | HE | 178.0° | 177.1° |
| HD | C2B | O2B | H2B | 58.5° | 60.2° |
| HE | C3B | C4B | HF | 59.4° | 57.0° |
| HE | C3B | O3B | H3B | 59.1° | 60.2° |
| HF | C4B | C5B | H5B | 57.3° | 57.5° |
| HF | C4B | O4B | H4B | 59.4° | 60.1° |
| H5B | C5B | C6B | H6B1 | 166.5° | 65.0° |
| H5B | C5B | C6B | H6B2 | 73.2° | 175.0° |
| H6B1 | C6B | O6B | H6B | 60.2° | 59.9° |
| H6B2 | C6B | O6B | H6B | 60.1° | 60.1° |
