GKR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1B | C1 | doub | 1.27Å | 1.27Å | |
| O1A | C1 | sing | 1.28Å | 1.26Å | |
| C1 | C2 | sing | 1.51Å | 1.49Å | |
| C2 | O2 | sing | 1.43Å | 1.52Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | H21 | sing | 1.09Å | 1.12Å | |
| O2 | HO21 | sing | 0.97Å | 0.95Å | |
| C3 | O3 | sing | 1.43Å | 1.42Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C3 | H31 | sing | 1.09Å | 1.12Å | |
| O3 | HO31 | sing | 0.97Å | 0.95Å | |
| C4 | O4 | sing | 1.43Å | 1.42Å | |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| C4 | H42 | sing | 1.09Å | 1.11Å | |
| O4 | H41 | sing | 0.97Å | 0.95Å | |
| O5 | C5 | sing | 1.43Å | 1.43Å | |
| O5 | HO51 | sing | 0.97Å | 0.95Å | |
| C5 | C6 | sing | 1.51Å | 1.50Å | |
| C5 | H51 | sing | 1.09Å | 1.12Å | |
| C6 | O6A | doub | 1.22Å | 1.27Å | |
| C6 | O6B | sing | 1.22Å | 1.26Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1B | C1 | O1A | 122.3° | 120.0° |
| O1B | C1 | C2 | 119.3° | 120.0° |
| O1A | C1 | C2 | 118.3° | 120.0° |
| C1 | C2 | O2 | 112.9° | 109.5° |
| C1 | C2 | C3 | 109.9° | 109.5° |
| C1 | C2 | H21 | 107.6° | 109.5° |
| O2 | C2 | C3 | 111.7° | 109.4° |
| O2 | C2 | H21 | 105.6° | 109.5° |
| C2 | O2 | HO21 | 112.9° | 106.8° |
| C3 | C2 | H21 | 108.9° | 109.5° |
| C2 | C3 | O3 | 111.7° | 109.5° |
| C2 | C3 | C4 | 112.8° | 109.5° |
| C2 | C3 | H31 | 105.9° | 109.5° |
| O3 | C3 | C4 | 110.3° | 109.5° |
| O3 | C3 | H31 | 108.6° | 109.4° |
| C3 | O3 | HO31 | 111.6° | 106.7° |
| C4 | C3 | H31 | 107.3° | 109.5° |
| C3 | C4 | O4 | 111.1° | 109.5° |
| C3 | C4 | C5 | 114.1° | 109.5° |
| C3 | C4 | H42 | 104.7° | 109.5° |
| O4 | C4 | C5 | 108.6° | 109.5° |
| O4 | C4 | H42 | 110.7° | 109.4° |
| C4 | O4 | H41 | 111.1° | 106.7° |
| C5 | C4 | H42 | 107.4° | 109.5° |
| C4 | C5 | O5 | 115.3° | 109.5° |
| C4 | C5 | C6 | 111.3° | 109.5° |
| C4 | C5 | H51 | 104.2° | 109.5° |
| C5 | O5 | HO51 | 115.3° | 106.8° |
| O5 | C5 | C6 | 110.4° | 109.5° |
| O5 | C5 | H51 | 105.3° | 109.5° |
| C6 | C5 | H51 | 109.8° | 109.5° |
| C5 | C6 | O6A | 120.5° | 120.0° |
| C5 | C6 | O6B | 118.1° | 120.0° |
| O6A | C6 | O6B | 121.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1B | C1 | O1A | C2 | 179.4° | 180.0° |
| O1B | C1 | C2 | O2 | 175.6° | 175.0° |
| O1B | C1 | C2 | C3 | 58.9° | 65.0° |
| O1B | C1 | C2 | H21 | 59.5° | 55.0° |
| O1A | C1 | C2 | O2 | 5.0° | 5.0° |
| O1A | C1 | C2 | C3 | 120.5° | 115.0° |
| O1A | C1 | C2 | H21 | 121.1° | 125.0° |
| C1 | C2 | O2 | C3 | 124.5° | 120.0° |
| C1 | C2 | O2 | H21 | 117.3° | 120.0° |
| C1 | C2 | C3 | H21 | 117.6° | 120.0° |
| C1 | C2 | O2 | HO21 | 180.0° | 60.0° |
| C1 | C2 | C3 | O3 | 57.7° | 55.0° |
| C1 | C2 | C3 | C4 | 177.4° | 175.0° |
| C1 | C2 | C3 | H31 | 60.3° | 65.0° |
| O2 | C2 | C3 | H21 | 116.3° | 120.0° |
| O2 | C2 | C3 | O3 | 68.5° | 65.0° |
| O2 | C2 | C3 | C4 | 56.4° | 55.0° |
| O2 | C2 | C3 | H31 | 173.5° | 175.0° |
| C3 | C2 | O2 | HO21 | 55.6° | 60.0° |
| C2 | C3 | O3 | C4 | 126.2° | 120.0° |
| C2 | C3 | O3 | H31 | 116.4° | 120.0° |
| C2 | C3 | C4 | H31 | 116.2° | 120.0° |
| C2 | C3 | O3 | HO31 | 180.0° | 60.1° |
| C2 | C3 | C4 | O4 | 162.7° | 55.0° |
| C2 | C3 | C4 | C5 | 74.1° | 175.0° |
| C2 | C3 | C4 | H42 | 43.1° | 65.0° |
| H21 | C2 | O2 | HO21 | 62.7° | 180.0° |
| H21 | C2 | C3 | O3 | 175.3° | 175.0° |
| H21 | C2 | C3 | C4 | 59.8° | 65.0° |
| H21 | C2 | C3 | H31 | 57.2° | 55.0° |
| O3 | C3 | C4 | H31 | 118.1° | 120.0° |
| O3 | C3 | C4 | O4 | 37.1° | 65.0° |
| O3 | C3 | C4 | C5 | 160.3° | 55.0° |
| O3 | C3 | C4 | H42 | 82.5° | 175.0° |
| C4 | C3 | O3 | HO31 | 53.8° | 60.0° |
| C3 | C4 | O4 | C5 | 126.3° | 120.1° |
| C3 | C4 | O4 | H42 | 116.0° | 120.0° |
| C3 | C4 | C5 | H42 | 115.6° | 120.0° |
| C3 | C4 | O4 | H41 | 179.9° | 60.0° |
| C3 | C4 | C5 | O5 | 12.0° | 60.0° |
| C3 | C4 | C5 | C6 | 138.7° | 180.0° |
| C3 | C4 | C5 | H51 | 102.9° | 60.0° |
| H31 | C3 | O3 | HO31 | 63.6° | 180.0° |
| H31 | C3 | C4 | O4 | 81.0° | 175.0° |
| H31 | C3 | C4 | C5 | 42.2° | 65.0° |
| H31 | C3 | C4 | H42 | 159.4° | 55.0° |
| O4 | C4 | C5 | H42 | 119.8° | 119.9° |
| O4 | C4 | C5 | O5 | 136.6° | 179.9° |
| O4 | C4 | C5 | C6 | 96.7° | 59.9° |
| O4 | C4 | C5 | H51 | 21.6° | 60.1° |
| C5 | C4 | O4 | H41 | 53.6° | 60.0° |
| C4 | C5 | O5 | C6 | 127.2° | 120.0° |
| C4 | C5 | O5 | H51 | 114.3° | 120.0° |
| C4 | C5 | O5 | HO51 | 180.0° | 60.0° |
| C4 | C5 | C6 | H51 | 114.9° | 120.0° |
| C4 | C5 | C6 | O6A | 26.8° | 115.0° |
| C4 | C5 | C6 | O6B | 153.6° | 65.0° |
| H42 | C4 | O4 | H41 | 64.1° | 180.0° |
| H42 | C4 | C5 | O5 | 103.7° | 60.0° |
| H42 | C4 | C5 | C6 | 23.1° | 60.0° |
| H42 | C4 | C5 | H51 | 141.4° | 180.0° |
| O5 | C5 | C6 | H51 | 115.7° | 120.0° |
| O5 | C5 | C6 | O6A | 102.6° | 5.0° |
| O5 | C5 | C6 | O6B | 77.0° | 175.0° |
| HO51 | O5 | C5 | C6 | 52.8° | 60.0° |
| HO51 | O5 | C5 | H51 | 65.7° | 180.0° |
| C5 | C6 | O6A | O6B | 179.5° | 180.0° |
| H51 | C5 | C6 | O6A | 141.8° | 124.9° |
| H51 | C5 | C6 | O6B | 38.7° | 55.0° |
