LMR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1A | doub | 1.21Å | 1.21Å | |
| C1 | O1B | sing | 1.34Å | 1.25Å | |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C2 | O2 | sing | 1.43Å | 1.52Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C3 | C4 | sing | 1.51Å | 1.49Å | |
| C4 | O4A | sing | 1.34Å | 1.26Å | |
| C4 | O4B | doub | 1.21Å | 1.26Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| O1B | H4 | sing | 0.97Å | 0.95Å | |
| O4A | H5 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1A | C1 | O1B | 122.8° | 120.0° |
| O1A | C1 | C2 | 114.2° | 120.0° |
| O1B | C1 | C2 | 119.3° | 120.0° |
| C1 | O1B | H4 | 109.5° | 116.9° |
| C1 | C2 | O2 | 107.9° | 109.5° |
| C1 | C2 | C3 | 116.3° | 109.4° |
| C1 | C2 | H2 | 107.8° | 109.5° |
| O2 | C2 | C3 | 114.7° | 109.4° |
| O2 | C2 | H2 | 109.7° | 109.5° |
| C2 | O2 | HO2 | 109.5° | 114.0° |
| C2 | C3 | C4 | 117.5° | 109.5° |
| C3 | C2 | H2 | 99.8° | 109.5° |
| C2 | C3 | H3 | 106.9° | 109.5° |
| C2 | C3 | H3A | 105.0° | 109.5° |
| C3 | C4 | O4A | 117.2° | 120.0° |
| C3 | C4 | O4B | 118.1° | 120.0° |
| C4 | C3 | H3 | 106.9° | 109.5° |
| C4 | C3 | H3A | 105.0° | 109.5° |
| O4A | C4 | O4B | 122.6° | 120.0° |
| C4 | O4A | H5 | 109.5° | 117.0° |
| H3 | C3 | H3A | 116.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1A | C1 | O1B | C2 | 157.2° | 179.8° |
| O1A | C1 | C2 | O2 | 40.6° | 5.0° |
| O1A | C1 | C2 | C3 | 171.2° | 115.0° |
| O1A | C1 | C2 | H2 | 77.8° | 125.1° |
| O1A | C1 | O1B | H4 | 0.0° | 0.1° |
| O1B | C1 | C2 | O2 | 160.3° | 174.8° |
| O1B | C1 | C2 | C3 | 29.7° | 65.3° |
| O1B | C1 | C2 | H2 | 81.3° | 54.7° |
| C1 | C2 | O2 | C3 | 131.5° | 120.0° |
| C1 | C2 | O2 | H2 | 117.2° | 120.0° |
| C1 | C2 | C3 | H2 | 115.6° | 120.0° |
| C1 | C2 | C3 | C4 | 74.0° | 175.0° |
| C1 | C2 | O2 | HO2 | 172.3° | 60.0° |
| C1 | C2 | C3 | H3 | 46.1° | 65.0° |
| C1 | C2 | C3 | H3A | 169.8° | 55.0° |
| C2 | C1 | O1B | H4 | 157.2° | 179.7° |
| O2 | C2 | C3 | H2 | 117.1° | 120.0° |
| O2 | C2 | C3 | C4 | 53.3° | 65.0° |
| O2 | C2 | C3 | H3 | 173.3° | 55.0° |
| O2 | C2 | C3 | H3A | 62.9° | 175.0° |
| C2 | C3 | C4 | H3 | 120.0° | 120.0° |
| C2 | C3 | C4 | H3A | 116.2° | 120.0° |
| C2 | C3 | C4 | O4A | 167.3° | 180.0° |
| C2 | C3 | C4 | O4B | 28.7° | 0.0° |
| C3 | C2 | O2 | HO2 | 40.8° | 60.0° |
| C2 | C3 | H3 | H3A | 116.7° | 120.0° |
| C3 | C4 | O4A | O4B | 163.2° | 180.0° |
| C4 | C3 | C2 | H2 | 170.5° | 55.0° |
| C4 | C3 | H3 | H3A | 116.7° | 120.0° |
| C3 | C4 | O4A | H5 | 163.2° | 180.0° |
| O4A | C4 | C3 | H3 | 72.7° | 60.0° |
| O4A | C4 | C3 | H3A | 51.0° | 60.0° |
| O4B | C4 | C3 | H3 | 91.3° | 120.0° |
| O4B | C4 | C3 | H3A | 145.0° | 120.0° |
| O4B | C4 | O4A | H5 | 0.0° | 0.0° |
| H2 | C2 | O2 | HO2 | 70.5° | 180.0° |
| H2 | C2 | C3 | H3 | 69.5° | 175.1° |
| H2 | C2 | C3 | H3A | 54.2° | 64.9° |
