OTD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.39Å | 1.38Å | |
| N1 | C6 | sing | 1.45Å | 1.45Å | |
| N1 | HN1 | sing | 1.02Å | 1.00Å | |
| N3 | C4 | sing | 1.37Å | 1.41Å | |
| N3 | C2 | sing | 1.39Å | 1.41Å | |
| N3 | HN3 | sing | 1.02Å | 1.00Å | |
| C4 | C41 | sing | 1.46Å | 1.50Å | |
| C4 | C5 | doub | 1.34Å | 1.37Å | |
| C5 | C6 | sing | 1.49Å | 1.54Å | |
| C5 | H5 | sing | 1.09Å | 1.08Å | |
| C6 | C61 | sing | 1.49Å | 1.50Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| O61 | C61 | doub | 1.22Å | 1.25Å | |
| C61 | O62 | sing | 1.35Å | 1.22Å | |
| O62 | HO62 | sing | 0.98Å | 0.95Å | |
| C41 | O41 | doub | 1.22Å | 1.26Å | |
| C41 | O42 | sing | 1.35Å | 1.26Å | |
| O42 | HO42 | sing | 0.98Å | 0.95Å | |
| C2 | O2 | doub | 1.23Å | 1.23Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 121.6° | 125.2° |
| C2 | N1 | HN1 | 119.2° | 117.4° |
| N1 | C2 | N3 | 120.4° | 115.5° |
| N1 | C2 | O2 | 116.7° | 122.3° |
| C6 | N1 | HN1 | 119.2° | 117.4° |
| N1 | C6 | C5 | 115.8° | 112.4° |
| N1 | C6 | C61 | 112.7° | 106.3° |
| N1 | C6 | H6 | 103.8° | 108.5° |
| C4 | N3 | C2 | 121.4° | 123.6° |
| C4 | N3 | HN3 | 119.3° | 118.0° |
| N3 | C4 | C41 | 118.3° | 118.7° |
| N3 | C4 | C5 | 121.6° | 121.6° |
| C2 | N3 | HN3 | 119.3° | 118.3° |
| N3 | C2 | O2 | 122.9° | 122.2° |
| C41 | C4 | C5 | 120.0° | 119.7° |
| C4 | C41 | O41 | 113.4° | 124.6° |
| C4 | C41 | O42 | 119.4° | 109.8° |
| C4 | C5 | C6 | 118.5° | 121.1° |
| C4 | C5 | H5 | 120.7° | 121.0° |
| C6 | C5 | H5 | 120.7° | 117.9° |
| C5 | C6 | C61 | 113.5° | 107.8° |
| C5 | C6 | H6 | 102.8° | 111.8° |
| C61 | C6 | H6 | 106.7° | 110.0° |
| C6 | C61 | O61 | 119.4° | 125.0° |
| C6 | C61 | O62 | 112.5° | 110.7° |
| O61 | C61 | O62 | 128.0° | 124.3° |
| C61 | O62 | HO62 | 109.5° | 111.9° |
| O41 | C41 | O42 | 127.2° | 125.7° |
| C41 | O42 | HO42 | 109.5° | 112.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | C6 | HN1 | 180.0° | 180.0° |
| N1 | C2 | N3 | C4 | 0.2° | 0.4° |
| N1 | C2 | N3 | O2 | 178.7° | 178.9° |
| N1 | C2 | N3 | HN3 | 179.8° | 178.8° |
| C2 | N1 | C6 | C5 | 8.8° | 9.6° |
| C2 | N1 | C6 | C61 | 142.0° | 108.1° |
| C2 | N1 | C6 | H6 | 103.0° | 133.7° |
| C6 | N1 | C2 | N3 | 5.5° | 6.4° |
| N1 | C6 | C5 | C4 | 7.5° | 6.7° |
| N1 | C6 | C5 | C61 | 132.8° | 116.8° |
| N1 | C6 | C5 | H6 | 112.4° | 122.2° |
| N1 | C6 | C5 | H5 | 172.5° | 174.0° |
| N1 | C6 | C61 | H6 | 113.3° | 117.2° |
| N1 | C6 | C61 | O61 | 13.9° | 32.8° |
| N1 | C6 | C61 | O62 | 163.3° | 147.1° |
| C6 | N1 | C2 | O2 | 175.8° | 174.7° |
| HN1 | N1 | C2 | N3 | 174.5° | 173.6° |
| HN1 | N1 | C6 | C5 | 171.1° | 170.3° |
| HN1 | N1 | C6 | C61 | 38.0° | 72.0° |
| HN1 | N1 | C6 | H6 | 77.0° | 46.3° |
| HN1 | N1 | C2 | O2 | 4.2° | 5.3° |
| C4 | N3 | C2 | HN3 | 180.0° | 178.4° |
| N3 | C4 | C41 | C5 | 179.2° | 179.7° |
| N3 | C4 | C5 | C6 | 3.0° | 1.1° |
| N3 | C4 | C5 | H5 | 177.1° | 179.7° |
| N3 | C4 | C41 | O41 | 1.2° | 179.8° |
| N3 | C4 | C41 | O42 | 179.0° | 0.3° |
| C4 | N3 | C2 | O2 | 178.9° | 178.5° |
| C2 | N3 | C4 | C41 | 179.9° | 177.3° |
| C2 | N3 | C4 | C5 | 0.8° | 2.9° |
| HN3 | N3 | C4 | C41 | 0.1° | 1.1° |
| HN3 | N3 | C4 | C5 | 179.1° | 178.7° |
| HN3 | N3 | C2 | O2 | 1.1° | 0.1° |
| C41 | C4 | C5 | C6 | 176.2° | 178.6° |
| C41 | C4 | C5 | H5 | 3.7° | 0.6° |
| C4 | C41 | O41 | O42 | 179.8° | 179.9° |
| C4 | C41 | O42 | HO42 | 179.8° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.3° |
| C4 | C5 | C6 | C61 | 140.3° | 110.1° |
| C4 | C5 | C6 | H6 | 104.8° | 128.9° |
| C5 | C4 | C41 | O41 | 179.6° | 0.1° |
| C5 | C4 | C41 | O42 | 0.3° | 180.0° |
| C5 | C6 | C61 | H6 | 112.5° | 122.1° |
| C5 | C6 | C61 | O61 | 120.4° | 87.9° |
| C5 | C6 | C61 | O62 | 62.4° | 92.2° |
| H5 | C5 | C6 | C61 | 39.7° | 69.2° |
| H5 | C5 | C6 | H6 | 75.1° | 51.8° |
| C6 | C61 | O61 | O62 | 176.7° | 179.9° |
| C6 | C61 | O62 | HO62 | 176.9° | 179.9° |
| H6 | C6 | C61 | O61 | 127.2° | 150.0° |
| H6 | C6 | C61 | O62 | 50.1° | 29.9° |
| O61 | C61 | O62 | HO62 | 0.0° | 0.0° |
| O41 | C41 | O42 | HO42 | 0.0° | 0.1° |
