DRI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | sing | 1.43Å | 1.43Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C1 | O5 | sing | 1.43Å | 1.40Å | |
| C1 | H1 | sing | 1.09Å | 1.09Å | |
| C5 | C4 | sing | 1.53Å | 1.55Å | |
| C5 | O5 | sing | 1.43Å | 1.41Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C5 | H5 | sing | 1.09Å | 1.08Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | H2 | sing | 1.09Å | 1.09Å | |
| C2 | H22 | sing | 1.09Å | 1.09Å | |
| C3 | O3 | sing | 1.43Å | 1.42Å | |
| C3 | C4 | sing | 1.53Å | 1.55Å | |
| C3 | H3 | sing | 1.09Å | 1.09Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C4 | O4 | sing | 1.43Å | 1.42Å | |
| C4 | H4 | sing | 1.09Å | 1.09Å | |
| O4 | CME | sing | 1.43Å | 1.42Å | |
| CME | H41 | sing | 1.09Å | 1.09Å | |
| CME | H42 | sing | 1.09Å | 1.09Å | |
| CME | H43 | sing | 1.09Å | 1.09Å | |
| C6 | H61 | sing | 1.09Å | 1.09Å | |
| C6 | H62 | sing | 1.09Å | 1.09Å | |
| C6 | H63 | sing | 1.09Å | 1.09Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O1 | HO1 | 110.7° | 106.9° |
| O1 | C1 | C2 | 110.7° | 109.4° |
| O1 | C1 | O5 | 109.2° | 109.4° |
| O1 | C1 | H1 | 110.4° | 109.4° |
| C2 | C1 | O5 | 108.0° | 109.8° |
| C2 | C1 | H1 | 109.9° | 109.4° |
| C1 | C2 | C3 | 110.5° | 109.1° |
| C1 | C2 | H2 | 109.8° | 109.6° |
| C1 | C2 | H22 | 109.8° | 109.5° |
| O5 | C1 | H1 | 108.7° | 109.4° |
| C1 | O5 | C5 | 111.5° | 107.6° |
| C4 | C5 | O5 | 109.7° | 109.8° |
| C4 | C5 | C6 | 111.3° | 109.5° |
| C4 | C5 | H5 | 110.0° | 109.4° |
| C5 | C4 | C3 | 113.4° | 109.1° |
| C5 | C4 | O4 | 109.9° | 109.5° |
| C5 | C4 | H4 | 108.3° | 109.5° |
| O5 | C5 | C6 | 108.7° | 109.4° |
| O5 | C5 | H5 | 107.7° | 109.4° |
| C6 | C5 | H5 | 109.4° | 109.3° |
| C5 | C6 | H61 | 110.9° | 109.6° |
| C5 | C6 | H62 | 110.9° | 109.4° |
| C5 | C6 | H63 | 111.0° | 109.4° |
| C3 | C2 | H2 | 109.8° | 109.6° |
| C3 | C2 | H22 | 109.9° | 109.4° |
| C2 | C3 | O3 | 109.3° | 109.6° |
| C2 | C3 | C4 | 111.7° | 108.7° |
| C2 | C3 | H3 | 108.8° | 109.6° |
| H2 | C2 | H22 | 106.9° | 109.6° |
| O3 | C3 | C4 | 108.1° | 109.9° |
| O3 | C3 | H3 | 108.0° | 109.6° |
| C3 | O3 | HO3 | 109.3° | 106.8° |
| C4 | C3 | H3 | 110.8° | 109.5° |
| C3 | C4 | O4 | 109.7° | 109.6° |
| C3 | C4 | H4 | 108.2° | 109.6° |
| O4 | C4 | H4 | 107.2° | 109.6° |
| C4 | O4 | CME | 115.5° | 106.8° |
| O4 | CME | H41 | 111.1° | 109.6° |
| O4 | CME | H42 | 110.1° | 109.4° |
| O4 | CME | H43 | 110.1° | 109.5° |
| H41 | CME | H42 | 108.4° | 109.4° |
| H41 | CME | H43 | 108.5° | 109.5° |
| H42 | CME | H43 | 108.5° | 109.4° |
| H61 | C6 | H62 | 107.9° | 109.5° |
| H61 | C6 | H63 | 108.0° | 109.5° |
| H62 | C6 | H63 | 108.0° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | O5 | 119.4° | 120.1° |
| O1 | C1 | C2 | H1 | 122.1° | 119.8° |
| O1 | C1 | O5 | H1 | 120.4° | 119.9° |
| O1 | C1 | O5 | C5 | 167.8° | 172.4° |
| O1 | C1 | C2 | C3 | 179.7° | 178.7° |
| O1 | C1 | C2 | H2 | 58.4° | 58.7° |
| O1 | C1 | C2 | H22 | 58.9° | 61.5° |
| HO1 | O1 | C1 | C2 | 180.0° | 179.7° |
| HO1 | O1 | C1 | O5 | 61.3° | 60.0° |
| HO1 | O1 | C1 | H1 | 58.1° | 59.9° |
| C2 | C1 | O5 | H1 | 119.2° | 120.1° |
| C2 | C1 | O5 | C5 | 71.8° | 67.6° |
| C1 | C2 | C3 | H2 | 121.3° | 120.0° |
| C1 | C2 | C3 | H22 | 121.4° | 119.8° |
| C1 | C2 | H2 | H22 | 119.1° | 120.2° |
| C1 | C2 | C3 | O3 | 164.8° | 173.6° |
| C1 | C2 | C3 | C4 | 45.2° | 53.5° |
| C1 | C2 | C3 | H3 | 77.4° | 66.1° |
| C1 | O5 | C5 | C4 | 64.8° | 67.6° |
| C1 | O5 | C5 | C6 | 173.4° | 172.3° |
| C1 | O5 | C5 | H5 | 55.0° | 52.5° |
| O5 | C1 | C2 | C3 | 60.2° | 61.2° |
| O5 | C1 | C2 | H2 | 61.1° | 178.8° |
| O5 | C1 | C2 | H22 | 178.3° | 58.6° |
| H1 | C1 | O5 | C5 | 47.3° | 52.5° |
| H1 | C1 | C2 | C3 | 58.2° | 58.9° |
| H1 | C1 | C2 | H2 | 179.5° | 61.1° |
| H1 | C1 | C2 | H22 | 63.2° | 178.7° |
| C4 | C5 | O5 | C6 | 121.8° | 120.1° |
| C4 | C5 | O5 | H5 | 119.7° | 120.1° |
| C4 | C5 | C6 | H5 | 121.7° | 119.9° |
| C5 | C4 | C3 | C2 | 39.5° | 53.5° |
| C5 | C4 | C3 | O3 | 159.9° | 173.5° |
| C5 | C4 | C3 | O4 | 123.3° | 119.9° |
| C5 | C4 | C3 | H4 | 120.1° | 119.9° |
| C5 | C4 | C3 | H3 | 81.9° | 66.1° |
| C5 | C4 | O4 | H4 | 117.5° | 120.1° |
| C5 | C4 | O4 | CME | 52.9° | 150.1° |
| C4 | C5 | C6 | H61 | 42.9° | 180.0° |
| C4 | C5 | C6 | H62 | 162.8° | 59.9° |
| C4 | C5 | C6 | H63 | 77.1° | 60.0° |
| O5 | C5 | C6 | H5 | 117.4° | 119.8° |
| O5 | C5 | C4 | C3 | 47.5° | 61.2° |
| O5 | C5 | C4 | O4 | 170.7° | 178.9° |
| O5 | C5 | C4 | H4 | 72.6° | 58.7° |
| O5 | C5 | C6 | H61 | 163.8° | 59.6° |
| O5 | C5 | C6 | H62 | 76.3° | 179.7° |
| O5 | C5 | C6 | H63 | 43.8° | 60.4° |
| C6 | C5 | C4 | C3 | 167.8° | 178.8° |
| C6 | C5 | C4 | O4 | 69.1° | 58.8° |
| C6 | C5 | C4 | H4 | 47.7° | 61.4° |
| C5 | C6 | H61 | H62 | 121.7° | 120.1° |
| C5 | C6 | H61 | H63 | 121.8° | 120.0° |
| C5 | C6 | H62 | H63 | 121.8° | 119.8° |
| H5 | C5 | C4 | C3 | 70.8° | 58.9° |
| H5 | C5 | C4 | O4 | 52.3° | 61.0° |
| H5 | C5 | C4 | H4 | 169.1° | 178.8° |
| H5 | C5 | C6 | H61 | 78.8° | 60.1° |
| H5 | C5 | C6 | H62 | 41.1° | 60.0° |
| H5 | C5 | C6 | H63 | 161.1° | 179.8° |
| C3 | C2 | H2 | H22 | 119.2° | 120.1° |
| C2 | C3 | O3 | C4 | 121.8° | 119.4° |
| C2 | C3 | O3 | H3 | 118.3° | 120.3° |
| C2 | C3 | C4 | H3 | 121.5° | 119.7° |
| C2 | C3 | O3 | HO3 | 180.0° | 59.9° |
| C2 | C3 | C4 | O4 | 162.8° | 173.5° |
| C2 | C3 | C4 | H4 | 80.6° | 66.3° |
| H2 | C2 | C3 | O3 | 43.6° | 66.4° |
| H2 | C2 | C3 | C4 | 76.0° | 173.5° |
| H2 | C2 | C3 | H3 | 161.4° | 53.9° |
| H22 | C2 | C3 | O3 | 73.8° | 53.8° |
| H22 | C2 | C3 | C4 | 166.6° | 66.3° |
| H22 | C2 | C3 | H3 | 44.0° | 174.1° |
| O3 | C3 | C4 | H3 | 118.2° | 120.4° |
| O3 | C3 | C4 | O4 | 76.9° | 66.6° |
| O3 | C3 | C4 | H4 | 39.7° | 53.6° |
| C4 | C3 | O3 | HO3 | 58.3° | 179.3° |
| C3 | C4 | O4 | H4 | 117.3° | 120.2° |
| C3 | C4 | O4 | CME | 72.4° | 90.2° |
| H3 | C3 | O3 | HO3 | 61.7° | 60.3° |
| H3 | C3 | C4 | O4 | 41.3° | 53.8° |
| H3 | C3 | C4 | H4 | 157.9° | 174.0° |
| C4 | O4 | CME | H41 | 23.6° | 180.0° |
| C4 | O4 | CME | H42 | 96.6° | 60.0° |
| C4 | O4 | CME | H43 | 143.8° | 59.9° |
| H4 | C4 | O4 | CME | 170.3° | 30.0° |
| O4 | CME | H41 | H42 | 121.2° | 119.9° |
| O4 | CME | H41 | H43 | 121.2° | 120.1° |
| O4 | CME | H42 | H43 | 120.6° | 120.0° |
| H41 | CME | H42 | H43 | 117.6° | 120.0° |
| H61 | C6 | H62 | H63 | 116.5° | 120.0° |
