LOX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.59Å | |
| C1 | N5 | sing | 1.39Å | 1.41Å | |
| C1 | N1 | doub | 1.29Å | 1.33Å | |
| C2 | C3 | sing | 1.53Å | 1.59Å | |
| C2 | O2 | sing | 1.43Å | 1.39Å | |
| C2 | H2 | sing | 1.09Å | 1.11Å | |
| C3 | C4 | sing | 1.53Å | 1.54Å | |
| C3 | O3 | sing | 1.43Å | 1.43Å | |
| C3 | H3 | sing | 1.09Å | 1.11Å | |
| C4 | C5 | sing | 1.53Å | 1.56Å | |
| C4 | O4 | sing | 1.43Å | 1.42Å | |
| C4 | H4 | sing | 1.09Å | 1.12Å | |
| C5 | N5 | sing | 1.47Å | 1.50Å | |
| C5 | H51 | sing | 1.09Å | 1.11Å | |
| C5 | H52 | sing | 1.09Å | 1.12Å | |
| N5 | HN5 | sing | 0.97Å | 1.02Å | |
| ON1 | N1 | sing | 1.42Å | 1.34Å | |
| ON1 | HON1 | sing | 0.97Å | 0.95Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | N5 | 119.5° | 117.4° |
| C2 | C1 | N1 | 122.6° | 121.3° |
| C1 | C2 | C3 | 110.3° | 108.6° |
| C1 | C2 | O2 | 113.2° | 109.8° |
| C1 | C2 | H2 | 106.6° | 109.4° |
| N5 | C1 | N1 | 117.8° | 121.3° |
| C1 | N5 | C5 | 127.8° | 117.6° |
| C1 | N5 | HN5 | 105.8° | 121.2° |
| C1 | N1 | ON1 | 112.7° | 120.0° |
| C3 | C2 | O2 | 110.5° | 109.7° |
| C3 | C2 | H2 | 109.6° | 109.7° |
| C2 | C3 | C4 | 111.0° | 109.4° |
| C2 | C3 | O3 | 110.6° | 109.6° |
| C2 | C3 | H3 | 107.5° | 109.4° |
| O2 | C2 | H2 | 106.5° | 109.7° |
| C2 | O2 | HO2 | 113.2° | 106.8° |
| C4 | C3 | O3 | 108.9° | 109.5° |
| C4 | C3 | H3 | 109.2° | 109.5° |
| C3 | C4 | C5 | 110.1° | 109.6° |
| C3 | C4 | O4 | 109.9° | 109.5° |
| C3 | C4 | H4 | 108.2° | 109.5° |
| O3 | C3 | H3 | 109.7° | 109.5° |
| C3 | O3 | HO3 | 110.6° | 106.8° |
| C5 | C4 | O4 | 107.7° | 109.4° |
| C5 | C4 | H4 | 110.4° | 109.5° |
| C4 | C5 | N5 | 106.5° | 108.7° |
| C4 | C5 | H51 | 113.3° | 109.6° |
| C4 | C5 | H52 | 113.3° | 109.6° |
| O4 | C4 | H4 | 110.5° | 109.4° |
| C4 | O4 | HO4 | 109.9° | 106.8° |
| N5 | C5 | H51 | 113.3° | 109.5° |
| N5 | C5 | H52 | 113.3° | 109.6° |
| C5 | N5 | HN5 | 105.8° | 121.2° |
| H51 | C5 | H52 | 97.1° | 109.7° |
| N1 | ON1 | HON1 | 112.7° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | N5 | N1 | 178.9° | 179.8° |
| C1 | C2 | C3 | O2 | 125.9° | 120.0° |
| C1 | C2 | C3 | H2 | 117.1° | 119.5° |
| C1 | C2 | O2 | H2 | 116.8° | 120.2° |
| C1 | C2 | C3 | C4 | 41.8° | 54.6° |
| C1 | C2 | C3 | O3 | 162.7° | 174.6° |
| C1 | C2 | C3 | H3 | 77.6° | 65.3° |
| C2 | C1 | N5 | C5 | 2.4° | 46.3° |
| C2 | C1 | N5 | HN5 | 127.7° | 133.8° |
| C2 | C1 | N1 | ON1 | 177.0° | 179.7° |
| C1 | C2 | O2 | HO2 | 180.0° | 60.7° |
| N5 | C1 | C2 | C3 | 10.0° | 47.2° |
| N5 | C1 | C2 | O2 | 134.4° | 167.1° |
| N5 | C1 | C2 | H2 | 108.9° | 72.5° |
| C1 | N5 | C5 | C4 | 24.9° | 49.5° |
| C1 | N5 | C5 | HN5 | 125.3° | 180.0° |
| C1 | N5 | C5 | H51 | 100.4° | 169.3° |
| C1 | N5 | C5 | H52 | 150.2° | 70.3° |
| N5 | C1 | N1 | ON1 | 1.9° | 0.1° |
| N1 | C1 | C2 | C3 | 168.9° | 132.7° |
| N1 | C1 | C2 | O2 | 44.5° | 12.8° |
| N1 | C1 | C2 | H2 | 72.2° | 107.6° |
| N1 | C1 | N5 | C5 | 176.6° | 133.6° |
| N1 | C1 | N5 | HN5 | 51.3° | 46.4° |
| C1 | N1 | ON1 | HON1 | 179.9° | 179.9° |
| C3 | C2 | O2 | H2 | 118.9° | 120.6° |
| C2 | C3 | C4 | O3 | 121.9° | 120.1° |
| C2 | C3 | C4 | H3 | 118.3° | 119.9° |
| C2 | C3 | O3 | H3 | 118.4° | 120.0° |
| C2 | C3 | C4 | C5 | 68.3° | 62.3° |
| C2 | C3 | C4 | O4 | 173.2° | 177.7° |
| C2 | C3 | C4 | H4 | 52.4° | 57.7° |
| C3 | C2 | O2 | HO2 | 55.7° | 180.0° |
| C2 | C3 | O3 | HO3 | 180.0° | 60.0° |
| O2 | C2 | C3 | C4 | 167.7° | 174.5° |
| O2 | C2 | C3 | O3 | 71.4° | 65.4° |
| O2 | C2 | C3 | H3 | 48.3° | 54.6° |
| H2 | C2 | C3 | C4 | 75.3° | 64.9° |
| H2 | C2 | C3 | O3 | 45.6° | 55.1° |
| H2 | C2 | C3 | H3 | 165.3° | 175.2° |
| H2 | C2 | O2 | HO2 | 63.2° | 59.5° |
| C4 | C3 | O3 | H3 | 119.4° | 120.0° |
| C3 | C4 | C5 | O4 | 119.8° | 120.0° |
| C3 | C4 | C5 | H4 | 119.4° | 120.1° |
| C3 | C4 | O4 | H4 | 119.4° | 120.0° |
| C3 | C4 | C5 | N5 | 56.2° | 56.9° |
| C3 | C4 | C5 | H51 | 69.2° | 176.7° |
| C3 | C4 | C5 | H52 | 178.6° | 62.9° |
| C4 | C3 | O3 | HO3 | 57.8° | 180.0° |
| C3 | C4 | O4 | HO4 | 180.0° | 180.0° |
| O3 | C3 | C4 | C5 | 169.7° | 177.5° |
| O3 | C3 | C4 | O4 | 51.2° | 57.5° |
| O3 | C3 | C4 | H4 | 69.6° | 62.4° |
| H3 | C3 | C4 | C5 | 50.0° | 57.5° |
| H3 | C3 | C4 | O4 | 68.5° | 62.5° |
| H3 | C3 | C4 | H4 | 170.7° | 177.6° |
| H3 | C3 | O3 | HO3 | 61.6° | 60.0° |
| C5 | C4 | O4 | H4 | 120.7° | 119.9° |
| C4 | C5 | N5 | H51 | 125.3° | 119.8° |
| C4 | C5 | N5 | H52 | 125.3° | 119.8° |
| C4 | C5 | H51 | H52 | 119.2° | 120.4° |
| C4 | C5 | N5 | HN5 | 150.2° | 130.6° |
| C5 | C4 | O4 | HO4 | 60.1° | 60.0° |
| O4 | C4 | C5 | N5 | 176.0° | 176.9° |
| O4 | C4 | C5 | H51 | 50.7° | 63.3° |
| O4 | C4 | C5 | H52 | 58.7° | 57.2° |
| H4 | C4 | C5 | N5 | 63.2° | 63.2° |
| H4 | C4 | C5 | H51 | 171.4° | 56.6° |
| H4 | C4 | C5 | H52 | 62.0° | 177.1° |
| H4 | C4 | O4 | HO4 | 60.6° | 60.0° |
| N5 | C5 | H51 | H52 | 119.2° | 120.4° |
| H51 | C5 | N5 | HN5 | 24.9° | 10.8° |
| H52 | C5 | N5 | HN5 | 84.5° | 109.7° |
