ORO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.34Å | 1.39Å | Aromatic |
| N1 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | HN1 | sing | 0.97Å | 1.02Å | |
| C2 | O2 | doub | 1.22Å | 1.23Å | |
| C2 | N3 | sing | 1.34Å | 1.38Å | Aromatic |
| N3 | C4 | sing | 1.35Å | 1.38Å | Aromatic |
| N3 | HN3 | sing | 0.97Å | 1.02Å | |
| C4 | O4 | doub | 1.22Å | 1.22Å | |
| C4 | C5 | sing | 1.47Å | 1.45Å | Aromatic |
| C5 | C6 | doub | 1.36Å | 1.34Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | C7 | sing | 1.48Å | 1.52Å | |
| C7 | O71 | doub | 1.21Å | 1.22Å | |
| C7 | O72 | sing | 1.35Å | 1.25Å | |
| O72 | HO7 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 119.5° | 121.2° |
| C2 | N1 | HN1 | 108.6° | 119.5° |
| N1 | C2 | O2 | 122.3° | 119.1° |
| N1 | C2 | N3 | 116.0° | 121.8° |
| C6 | N1 | HN1 | 108.6° | 119.3° |
| N1 | C6 | C5 | 124.2° | 119.5° |
| N1 | C6 | C7 | 114.7° | 120.3° |
| O2 | C2 | N3 | 121.7° | 119.1° |
| C2 | N3 | C4 | 126.7° | 120.4° |
| C2 | N3 | HN3 | 116.6° | 119.8° |
| C4 | N3 | HN3 | 116.7° | 119.8° |
| N3 | C4 | O4 | 121.7° | 120.6° |
| N3 | C4 | C5 | 114.6° | 118.9° |
| O4 | C4 | C5 | 123.7° | 120.5° |
| C4 | C5 | C6 | 118.9° | 118.3° |
| C4 | C5 | H5 | 124.4° | 120.8° |
| C6 | C5 | H5 | 116.8° | 120.9° |
| C5 | C6 | C7 | 121.0° | 120.2° |
| C6 | C7 | O71 | 122.5° | 120.0° |
| C6 | C7 | O72 | 108.1° | 120.0° |
| O71 | C7 | O72 | 129.3° | 120.0° |
| C7 | O72 | HO7 | 108.2° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | C6 | HN1 | 125.3° | 179.4° |
| N1 | C2 | O2 | N3 | 179.8° | 179.7° |
| N1 | C2 | N3 | C4 | 0.0° | 0.4° |
| N1 | C2 | N3 | HN3 | 180.0° | 179.7° |
| C2 | N1 | C6 | C5 | 1.5° | 0.5° |
| C2 | N1 | C6 | C7 | 177.5° | 179.7° |
| C6 | N1 | C2 | O2 | 179.4° | 179.7° |
| C6 | N1 | C2 | N3 | 0.4° | 0.6° |
| N1 | C6 | C5 | C4 | 2.0° | 0.2° |
| N1 | C6 | C5 | C7 | 175.7° | 179.8° |
| N1 | C6 | C5 | H5 | 177.9° | 179.8° |
| N1 | C6 | C7 | O71 | 139.9° | 179.8° |
| N1 | C6 | C7 | O72 | 44.1° | 0.2° |
| HN1 | N1 | C2 | O2 | 54.1° | 0.4° |
| HN1 | N1 | C2 | N3 | 125.7° | 180.0° |
| HN1 | N1 | C6 | C5 | 126.8° | 179.9° |
| HN1 | N1 | C6 | C7 | 57.2° | 0.3° |
| O2 | C2 | N3 | C4 | 179.8° | 180.0° |
| O2 | C2 | N3 | HN3 | 0.2° | 0.0° |
| C2 | N3 | C4 | HN3 | 180.0° | 180.0° |
| C2 | N3 | C4 | O4 | 179.3° | 180.0° |
| C2 | N3 | C4 | C5 | 0.5° | 0.0° |
| N3 | C4 | O4 | C5 | 178.7° | 180.0° |
| N3 | C4 | C5 | C6 | 1.4° | 0.0° |
| N3 | C4 | C5 | H5 | 178.5° | 180.0° |
| HN3 | N3 | C4 | O4 | 0.7° | 0.0° |
| HN3 | N3 | C4 | C5 | 179.5° | 180.0° |
| O4 | C4 | C5 | C6 | 179.8° | 180.0° |
| O4 | C4 | C5 | H5 | 0.3° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 177.7° | 180.0° |
| C5 | C6 | C7 | O71 | 44.0° | 0.0° |
| C5 | C6 | C7 | O72 | 132.0° | 180.0° |
| H5 | C5 | C6 | C7 | 2.2° | 0.0° |
| C6 | C7 | O71 | O72 | 175.1° | 180.0° |
| C6 | C7 | O72 | HO7 | 180.0° | 180.0° |
| O71 | C7 | O72 | HO7 | 4.4° | 0.0° |
