3LR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1A | sing | 1.34Å | 1.25Å | |
| O1A | HO1A | sing | 0.97Å | 0.95Å | |
| O1B | C1 | doub | 1.21Å | 1.25Å | |
| C2 | C1 | sing | 1.51Å | 1.54Å | |
| O2 | C2 | sing | 1.43Å | 1.45Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| O4 | C4 | sing | 1.43Å | 1.43Å | |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| O5 | C5 | sing | 1.43Å | 1.42Å | |
| C5 | C6 | sing | 1.53Å | 1.54Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C6 | H6B | sing | 1.09Å | 1.10Å | |
| O5 | HO5 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O1A | HO1A | 109.5° | 116.9° |
| O1A | C1 | O1B | 126.0° | 120.1° |
| O1A | C1 | C2 | 115.5° | 120.0° |
| O1B | C1 | C2 | 118.5° | 119.9° |
| C1 | C2 | O2 | 110.9° | 109.5° |
| C1 | C2 | C3 | 108.9° | 109.4° |
| C1 | C2 | H2 | 109.5° | 109.5° |
| O2 | C2 | C3 | 111.3° | 109.4° |
| O2 | C2 | H2 | 107.0° | 109.5° |
| C2 | O2 | HO2 | 109.5° | 114.0° |
| C3 | C2 | H2 | 109.1° | 109.4° |
| C2 | C3 | C4 | 113.5° | 109.5° |
| C2 | C3 | H3 | 108.2° | 109.5° |
| C2 | C3 | H3A | 107.3° | 109.5° |
| C4 | C3 | H3 | 108.1° | 109.5° |
| C4 | C3 | H3A | 107.3° | 109.5° |
| C3 | C4 | O4 | 108.8° | 109.5° |
| C3 | C4 | C5 | 112.8° | 109.4° |
| C3 | C4 | H4 | 107.5° | 109.4° |
| H3 | C3 | H3A | 112.6° | 109.4° |
| O4 | C4 | C5 | 109.1° | 109.5° |
| O4 | C4 | H4 | 111.3° | 109.6° |
| C4 | O4 | HO4 | 109.5° | 114.1° |
| C5 | C4 | H4 | 107.2° | 109.5° |
| C4 | C5 | O5 | 107.9° | 109.5° |
| C4 | C5 | C6 | 116.8° | 109.5° |
| C4 | C5 | H5 | 105.3° | 109.5° |
| O5 | C5 | C6 | 109.1° | 109.4° |
| O5 | C5 | H5 | 113.7° | 109.5° |
| C5 | O5 | HO5 | 109.5° | 114.0° |
| C6 | C5 | H5 | 104.1° | 109.5° |
| C5 | C6 | H6 | 109.5° | 109.4° |
| C5 | C6 | H6A | 109.4° | 109.5° |
| C5 | C6 | H6B | 109.4° | 109.5° |
| H6 | C6 | H6A | 109.4° | 109.5° |
| H6 | C6 | H6B | 109.5° | 109.5° |
| H6A | C6 | H6B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1A | C1 | O1B | C2 | 179.8° | 180.0° |
| O1A | C1 | C2 | O2 | 174.5° | 175.0° |
| O1A | C1 | C2 | C3 | 51.7° | 65.0° |
| O1A | C1 | C2 | H2 | 67.6° | 54.9° |
| HO1A | O1A | C1 | O1B | 0.0° | 0.0° |
| HO1A | O1A | C1 | C2 | 179.8° | 179.9° |
| O1B | C1 | C2 | O2 | 5.7° | 4.9° |
| O1B | C1 | C2 | C3 | 128.5° | 115.0° |
| O1B | C1 | C2 | H2 | 112.2° | 125.0° |
| C1 | C2 | O2 | C3 | 121.4° | 120.0° |
| C1 | C2 | O2 | H2 | 119.4° | 120.1° |
| C1 | C2 | C3 | H2 | 119.5° | 120.0° |
| C1 | C2 | O2 | HO2 | 94.5° | 59.9° |
| C1 | C2 | C3 | C4 | 161.5° | 175.0° |
| C1 | C2 | C3 | H3 | 78.5° | 55.0° |
| C1 | C2 | C3 | H3A | 43.3° | 65.0° |
| O2 | C2 | C3 | H2 | 117.9° | 120.0° |
| O2 | C2 | C3 | C4 | 38.9° | 65.0° |
| O2 | C2 | C3 | H3 | 158.9° | 175.0° |
| O2 | C2 | C3 | H3A | 79.3° | 55.0° |
| C3 | C2 | O2 | HO2 | 144.1° | 60.0° |
| C2 | C3 | C4 | H3 | 120.0° | 120.0° |
| C2 | C3 | C4 | H3A | 118.2° | 120.1° |
| C2 | C3 | H3 | H3A | 118.4° | 120.0° |
| C2 | C3 | C4 | O4 | 106.0° | 65.0° |
| C2 | C3 | C4 | C5 | 132.7° | 175.0° |
| C2 | C3 | C4 | H4 | 14.7° | 55.0° |
| H2 | C2 | O2 | HO2 | 25.0° | 180.0° |
| H2 | C2 | C3 | C4 | 79.0° | 55.0° |
| H2 | C2 | C3 | H3 | 41.0° | 65.0° |
| H2 | C2 | C3 | H3A | 162.8° | 175.0° |
| C4 | C3 | H3 | H3A | 118.3° | 120.0° |
| C3 | C4 | O4 | C5 | 123.5° | 120.0° |
| C3 | C4 | O4 | H4 | 118.3° | 120.0° |
| C3 | C4 | C5 | H4 | 118.2° | 119.9° |
| C3 | C4 | O4 | HO4 | 87.1° | 60.0° |
| C3 | C4 | C5 | O5 | 172.0° | 60.0° |
| C3 | C4 | C5 | C6 | 64.7° | 180.0° |
| C3 | C4 | C5 | H5 | 50.2° | 60.0° |
| H3 | C3 | C4 | O4 | 14.1° | 55.0° |
| H3 | C3 | C4 | C5 | 107.3° | 65.0° |
| H3 | C3 | C4 | H4 | 134.8° | 175.1° |
| H3A | C3 | C4 | O4 | 135.8° | 174.9° |
| H3A | C3 | C4 | C5 | 14.5° | 55.0° |
| H3A | C3 | C4 | H4 | 103.5° | 65.0° |
| O4 | C4 | C5 | H4 | 120.7° | 120.1° |
| O4 | C4 | C5 | O5 | 66.9° | 180.0° |
| O4 | C4 | C5 | C6 | 56.4° | 60.1° |
| O4 | C4 | C5 | H5 | 171.4° | 59.9° |
| C5 | C4 | O4 | HO4 | 149.4° | 60.0° |
| C4 | C5 | O5 | C6 | 127.9° | 120.0° |
| C4 | C5 | O5 | H5 | 116.4° | 120.0° |
| C4 | C5 | C6 | H5 | 115.6° | 120.0° |
| C4 | C5 | C6 | H6 | 174.6° | 60.0° |
| C4 | C5 | C6 | H6A | 65.4° | 180.0° |
| C4 | C5 | C6 | H6B | 54.6° | 60.0° |
| C4 | C5 | O5 | HO5 | 31.3° | 59.9° |
| H4 | C4 | O4 | HO4 | 31.2° | 180.0° |
| H4 | C4 | C5 | O5 | 53.8° | 59.9° |
| H4 | C4 | C5 | C6 | 177.1° | 60.0° |
| H4 | C4 | C5 | H5 | 67.9° | 180.0° |
| O5 | C5 | C6 | H5 | 121.7° | 120.0° |
| O5 | C5 | C6 | H6 | 62.7° | 180.0° |
| O5 | C5 | C6 | H6A | 57.3° | 60.0° |
| O5 | C5 | C6 | H6B | 177.3° | 60.0° |
| C5 | C6 | H6 | H6A | 120.0° | 120.0° |
| C5 | C6 | H6 | H6B | 120.0° | 120.0° |
| C5 | C6 | H6A | H6B | 120.0° | 120.0° |
| C6 | C5 | O5 | HO5 | 159.1° | 60.1° |
| H5 | C5 | C6 | H6 | 59.0° | 60.0° |
| H5 | C5 | C6 | H6A | 179.0° | 60.0° |
| H5 | C5 | C6 | H6B | 61.0° | 180.0° |
| H5 | C5 | O5 | HO5 | 85.2° | 180.0° |
| H6 | C6 | H6A | H6B | 120.0° | 120.0° |
