LLH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O5A | C5 | doub | 1.21Å | 1.24Å | |
| C5 | O5B | sing | 1.34Å | 1.27Å | |
| C5 | C4 | sing | 1.51Å | 1.54Å | |
| O5B | HO5B | sing | 0.97Å | 0.95Å | |
| C4 | O4 | sing | 1.43Å | 1.44Å | |
| C4 | C3 | sing | 1.53Å | 1.55Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C3 | C2 | sing | 1.53Å | 1.56Å | |
| C3 | O3 | sing | 1.43Å | 1.44Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C2 | O2 | sing | 1.43Å | 1.44Å | |
| C2 | C1 | sing | 1.51Å | 1.56Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C1 | N | sing | 1.35Å | 1.35Å | |
| C1 | O1 | doub | 1.21Å | 1.23Å | |
| N | ON | sing | 1.42Å | 1.39Å | |
| N | HN | sing | 0.97Å | 1.00Å | |
| ON | HON | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O5A | C5 | O5B | 124.6° | 120.0° |
| O5A | C5 | C4 | 117.9° | 120.0° |
| O5B | C5 | C4 | 117.5° | 120.0° |
| C5 | O5B | HO5B | 109.5° | 116.9° |
| C5 | C4 | O4 | 110.1° | 109.5° |
| C5 | C4 | C3 | 109.0° | 109.5° |
| C5 | C4 | H4 | 110.2° | 109.5° |
| O4 | C4 | C3 | 111.9° | 109.5° |
| O4 | C4 | H4 | 107.3° | 109.4° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| C3 | C4 | H4 | 108.3° | 109.4° |
| C4 | C3 | C2 | 114.1° | 109.5° |
| C4 | C3 | O3 | 110.7° | 109.4° |
| C4 | C3 | H3 | 104.7° | 109.4° |
| C2 | C3 | O3 | 107.5° | 109.5° |
| C2 | C3 | H3 | 108.1° | 109.5° |
| C3 | C2 | O2 | 105.3° | 109.4° |
| C3 | C2 | C1 | 115.0° | 109.4° |
| C3 | C2 | H2 | 108.5° | 109.5° |
| O3 | C3 | H3 | 111.7° | 109.5° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| O2 | C2 | C1 | 109.0° | 109.5° |
| O2 | C2 | H2 | 114.6° | 109.5° |
| C2 | O2 | HO2 | 109.5° | 114.0° |
| C1 | C2 | H2 | 104.7° | 109.5° |
| C2 | C1 | N | 116.4° | 120.0° |
| C2 | C1 | O1 | 121.8° | 120.0° |
| N | C1 | O1 | 121.8° | 120.0° |
| C1 | N | ON | 122.0° | 120.0° |
| C1 | N | HN | 119.0° | 120.0° |
| ON | N | HN | 119.0° | 120.0° |
| N | ON | HON | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O5A | C5 | O5B | C4 | 179.7° | 179.7° |
| O5A | C5 | O5B | HO5B | 0.0° | 0.0° |
| O5A | C5 | C4 | O4 | 15.8° | 5.0° |
| O5A | C5 | C4 | C3 | 107.3° | 115.0° |
| O5A | C5 | C4 | H4 | 133.9° | 125.0° |
| O5B | C5 | C4 | O4 | 164.5° | 175.3° |
| O5B | C5 | C4 | C3 | 72.4° | 64.7° |
| O5B | C5 | C4 | H4 | 46.4° | 55.3° |
| C4 | C5 | O5B | HO5B | 179.7° | 179.7° |
| C5 | C4 | O4 | C3 | 121.4° | 120.0° |
| C5 | C4 | O4 | H4 | 119.9° | 120.0° |
| C5 | C4 | C3 | H4 | 119.9° | 120.0° |
| C5 | C4 | O4 | HO4 | 97.2° | 60.0° |
| C5 | C4 | C3 | C2 | 178.5° | 175.0° |
| C5 | C4 | C3 | O3 | 57.1° | 55.0° |
| C5 | C4 | C3 | H3 | 63.5° | 65.0° |
| O4 | C4 | C3 | H4 | 118.1° | 119.9° |
| O4 | C4 | C3 | C2 | 56.5° | 54.9° |
| O4 | C4 | C3 | O3 | 64.9° | 65.0° |
| O4 | C4 | C3 | H3 | 174.5° | 175.0° |
| C3 | C4 | O4 | HO4 | 24.2° | 60.0° |
| C4 | C3 | C2 | O3 | 123.2° | 120.0° |
| C4 | C3 | C2 | H3 | 116.0° | 120.0° |
| C4 | C3 | O3 | H3 | 116.3° | 119.9° |
| C4 | C3 | O3 | HO3 | 167.1° | 60.0° |
| C4 | C3 | C2 | O2 | 62.8° | 60.0° |
| C4 | C3 | C2 | C1 | 177.2° | 180.0° |
| C4 | C3 | C2 | H2 | 60.3° | 60.0° |
| H4 | C4 | O4 | HO4 | 142.9° | 180.0° |
| H4 | C4 | C3 | C2 | 61.6° | 65.0° |
| H4 | C4 | C3 | O3 | 177.0° | 175.0° |
| H4 | C4 | C3 | H3 | 56.4° | 55.1° |
| C2 | C3 | O3 | H3 | 118.5° | 120.1° |
| C2 | C3 | O3 | HO3 | 67.6° | 60.0° |
| C3 | C2 | O2 | C1 | 123.9° | 120.0° |
| C3 | C2 | O2 | H2 | 119.1° | 120.0° |
| C3 | C2 | C1 | H2 | 119.0° | 120.0° |
| C3 | C2 | O2 | HO2 | 68.0° | 60.0° |
| C3 | C2 | C1 | N | 128.8° | 65.0° |
| C3 | C2 | C1 | O1 | 50.8° | 115.0° |
| O3 | C3 | C2 | O2 | 174.0° | 180.0° |
| O3 | C3 | C2 | C1 | 54.0° | 60.0° |
| O3 | C3 | C2 | H2 | 62.9° | 60.0° |
| H3 | C3 | O3 | HO3 | 50.9° | 180.0° |
| H3 | C3 | C2 | O2 | 53.3° | 60.0° |
| H3 | C3 | C2 | C1 | 66.8° | 60.0° |
| H3 | C3 | C2 | H2 | 176.3° | 180.0° |
| O2 | C2 | C1 | H2 | 123.0° | 120.0° |
| O2 | C2 | C1 | N | 113.2° | 175.0° |
| O2 | C2 | C1 | O1 | 67.2° | 5.0° |
| C1 | C2 | O2 | HO2 | 168.1° | 60.0° |
| C2 | C1 | N | O1 | 179.6° | 180.0° |
| C2 | C1 | N | ON | 148.4° | 180.0° |
| C2 | C1 | N | HN | 31.6° | 0.1° |
| H2 | C2 | O2 | HO2 | 51.2° | 180.0° |
| H2 | C2 | C1 | N | 9.8° | 55.0° |
| H2 | C2 | C1 | O1 | 169.8° | 125.0° |
| C1 | N | ON | HN | 180.0° | 179.9° |
| C1 | N | ON | HON | 57.9° | 180.0° |
| O1 | C1 | N | ON | 32.0° | 0.0° |
| O1 | C1 | N | HN | 148.0° | 180.0° |
| HN | N | ON | HON | 122.1° | 0.1° |
