DOR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C2 | doub | 1.22Å | 1.23Å | |
| C2 | N1 | sing | 1.34Å | 1.33Å | |
| C2 | N3 | sing | 1.34Å | 1.34Å | |
| N1 | C6 | sing | 1.46Å | 1.45Å | |
| N1 | HN1 | sing | 0.97Å | 1.02Å | |
| N3 | C4 | sing | 1.34Å | 1.36Å | |
| N3 | HN3 | sing | 0.97Å | 1.02Å | |
| C4 | O4 | doub | 1.21Å | 1.24Å | |
| C4 | C5 | sing | 1.51Å | 1.52Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C5 | H51 | sing | 1.09Å | 1.12Å | |
| C5 | H52 | sing | 1.09Å | 1.11Å | |
| C6 | C7 | sing | 1.51Å | 1.49Å | |
| C6 | H6 | sing | 1.09Å | 1.12Å | |
| C7 | O72 | sing | 1.34Å | 1.24Å | |
| C7 | O71 | doub | 1.21Å | 1.24Å | |
| O72 | H72 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C2 | N1 | 119.9° | 119.2° |
| O2 | C2 | N3 | 121.3° | 119.2° |
| N1 | C2 | N3 | 118.7° | 121.6° |
| C2 | N1 | C6 | 120.6° | 120.9° |
| C2 | N1 | HN1 | 108.2° | 119.6° |
| C2 | N3 | C4 | 123.9° | 121.0° |
| C2 | N3 | HN3 | 117.2° | 119.4° |
| C6 | N1 | HN1 | 108.2° | 119.5° |
| N1 | C6 | C5 | 110.4° | 109.5° |
| N1 | C6 | C7 | 109.6° | 109.5° |
| N1 | C6 | H6 | 108.6° | 109.5° |
| C4 | N3 | HN3 | 118.9° | 119.5° |
| N3 | C4 | O4 | 123.7° | 120.0° |
| N3 | C4 | C5 | 118.8° | 120.0° |
| O4 | C4 | C5 | 117.6° | 120.0° |
| C4 | C5 | C6 | 109.8° | 109.2° |
| C4 | C5 | H51 | 112.1° | 109.5° |
| C4 | C5 | H52 | 112.1° | 109.5° |
| C6 | C5 | H51 | 112.1° | 109.5° |
| C6 | C5 | H52 | 112.1° | 109.5° |
| C5 | C6 | C7 | 109.1° | 109.5° |
| C5 | C6 | H6 | 109.2° | 109.4° |
| H51 | C5 | H52 | 98.4° | 109.6° |
| C7 | C6 | H6 | 110.0° | 109.5° |
| C6 | C7 | O72 | 119.0° | 120.0° |
| C6 | C7 | O71 | 117.3° | 120.0° |
| O72 | C7 | O71 | 123.7° | 120.0° |
| C7 | O72 | H72 | 119.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C2 | N1 | N3 | 175.9° | 179.9° |
| O2 | C2 | N1 | C6 | 164.3° | 174.3° |
| O2 | C2 | N1 | HN1 | 39.1° | 5.6° |
| O2 | C2 | N3 | C4 | 167.1° | 168.0° |
| O2 | C2 | N3 | HN3 | 12.9° | 12.1° |
| C2 | N1 | C6 | HN1 | 125.3° | 180.0° |
| N1 | C2 | N3 | C4 | 8.8° | 12.0° |
| N1 | C2 | N3 | HN3 | 171.3° | 168.0° |
| C2 | N1 | C6 | C5 | 46.4° | 35.9° |
| C2 | N1 | C6 | C7 | 166.6° | 84.1° |
| C2 | N1 | C6 | H6 | 73.2° | 155.9° |
| N3 | C2 | N1 | C6 | 19.8° | 5.7° |
| N3 | C2 | N1 | HN1 | 145.0° | 174.3° |
| C2 | N3 | C4 | HN3 | 180.0° | 180.0° |
| C2 | N3 | C4 | O4 | 175.2° | 175.6° |
| C2 | N3 | C4 | C5 | 6.6° | 4.5° |
| N1 | C6 | C5 | C4 | 43.5° | 46.7° |
| N1 | C6 | C5 | C7 | 120.4° | 120.1° |
| N1 | C6 | C5 | H6 | 119.3° | 120.0° |
| N1 | C6 | C5 | H51 | 81.7° | 166.6° |
| N1 | C6 | C5 | H52 | 168.8° | 73.2° |
| N1 | C6 | C7 | H6 | 119.4° | 120.0° |
| N1 | C6 | C7 | O72 | 178.3° | 160.0° |
| N1 | C6 | C7 | O71 | 1.7° | 20.0° |
| HN1 | N1 | C6 | C5 | 171.7° | 144.1° |
| HN1 | N1 | C6 | C7 | 68.2° | 95.8° |
| HN1 | N1 | C6 | H6 | 52.0° | 24.2° |
| N3 | C4 | O4 | C5 | 178.3° | 180.0° |
| N3 | C4 | C5 | C6 | 20.6° | 34.2° |
| N3 | C4 | C5 | H51 | 104.6° | 154.1° |
| N3 | C4 | C5 | H52 | 145.9° | 85.7° |
| HN3 | N3 | C4 | O4 | 4.8° | 4.4° |
| HN3 | N3 | C4 | C5 | 173.5° | 175.6° |
| O4 | C4 | C5 | C6 | 157.8° | 145.8° |
| O4 | C4 | C5 | H51 | 77.0° | 25.9° |
| O4 | C4 | C5 | H52 | 32.5° | 94.3° |
| C4 | C5 | C6 | H51 | 125.2° | 119.9° |
| C4 | C5 | C6 | H52 | 125.3° | 119.9° |
| C4 | C5 | H51 | H52 | 118.0° | 120.2° |
| C4 | C5 | C6 | C7 | 163.9° | 73.3° |
| C4 | C5 | C6 | H6 | 75.9° | 166.7° |
| C6 | C5 | H51 | H52 | 118.0° | 120.2° |
| C5 | C6 | C7 | H6 | 119.7° | 119.9° |
| C5 | C6 | C7 | O72 | 60.7° | 79.9° |
| C5 | C6 | C7 | O71 | 119.2° | 100.0° |
| H51 | C5 | C6 | C7 | 38.7° | 46.5° |
| H51 | C5 | C6 | H6 | 158.9° | 73.4° |
| H52 | C5 | C6 | C7 | 70.8° | 166.8° |
| H52 | C5 | C6 | H6 | 49.4° | 46.8° |
| C6 | C7 | O72 | O71 | 180.0° | 180.0° |
| C6 | C7 | O72 | H72 | 180.0° | 180.0° |
| H6 | C6 | C7 | O72 | 58.9° | 40.0° |
| H6 | C6 | C7 | O71 | 121.1° | 140.0° |
| O71 | C7 | O72 | H72 | 0.0° | 0.0° |
