OOL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C6 | doub | 1.29Å | 1.28Å | |
| C6 | C5 | sing | 1.48Å | 1.51Å | |
| C5 | N | doub | 1.33Å | 1.34Å | Aromatic |
| C5 | N2 | sing | 1.33Å | 1.35Å | Aromatic |
| N | C3 | sing | 1.33Å | 1.33Å | Aromatic |
| N2 | C1 | doub | 1.33Å | 1.33Å | Aromatic |
| C4 | O1 | sing | 1.43Å | 1.43Å | |
| C3 | O1 | sing | 1.36Å | 1.35Å | |
| C3 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | O | sing | 1.36Å | 1.35Å | |
| C | O | sing | 1.43Å | 1.43Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H6 | sing | 1.08Å | 1.08Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C6 | C5 | 116.3° | 120.0° |
| C6 | N1 | H1 | 112.0° | 120.1° |
| N1 | C6 | H5 | 121.9° | 120.0° |
| C6 | C5 | N | 115.4° | 119.1° |
| C6 | C5 | N2 | 118.4° | 119.2° |
| C5 | C6 | H5 | 121.9° | 120.0° |
| N | C5 | N2 | 126.1° | 121.7° |
| C5 | N | C3 | 116.0° | 120.8° |
| C5 | N2 | C1 | 115.3° | 120.8° |
| N | C3 | O1 | 119.8° | 120.4° |
| N | C3 | C2 | 123.4° | 119.2° |
| N2 | C1 | C2 | 123.7° | 119.1° |
| N2 | C1 | O | 122.1° | 120.5° |
| C4 | O1 | C3 | 118.2° | 117.0° |
| O1 | C4 | H2 | 109.5° | 109.5° |
| O1 | C4 | H3 | 109.5° | 109.5° |
| O1 | C4 | H4 | 109.5° | 109.5° |
| O1 | C3 | C2 | 116.8° | 120.4° |
| C3 | C2 | C1 | 115.2° | 118.4° |
| C3 | C2 | H6 | 122.4° | 120.8° |
| C2 | C1 | O | 113.9° | 120.4° |
| C1 | C2 | H6 | 122.4° | 120.8° |
| C1 | O | C | 118.2° | 117.0° |
| O | C | H7 | 109.5° | 109.5° |
| O | C | H8 | 109.5° | 109.4° |
| O | C | H9 | 109.5° | 109.5° |
| H2 | C4 | H3 | 109.5° | 109.4° |
| H2 | C4 | H4 | 109.5° | 109.4° |
| H3 | C4 | H4 | 109.5° | 109.5° |
| H7 | C | H8 | 109.5° | 109.4° |
| H7 | C | H9 | 109.4° | 109.5° |
| H8 | C | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C6 | C5 | H5 | 180.0° | 180.0° |
| N1 | C6 | C5 | N | 166.4° | 179.9° |
| N1 | C6 | C5 | N2 | 12.8° | 0.2° |
| C6 | C5 | N | N2 | 179.1° | 179.8° |
| C6 | C5 | N | C3 | 179.4° | 179.7° |
| C6 | C5 | N2 | C1 | 179.0° | 179.7° |
| C5 | C6 | N1 | H1 | 0.0° | 0.0° |
| N | C5 | N2 | C1 | 0.0° | 0.1° |
| C5 | N | C3 | O1 | 175.4° | 180.0° |
| C5 | N | C3 | C2 | 0.7° | 0.1° |
| N | C5 | C6 | H5 | 13.6° | 0.0° |
| N2 | C5 | N | C3 | 1.5° | 0.1° |
| C5 | N2 | C1 | C2 | 3.8° | 0.1° |
| C5 | N2 | C1 | O | 169.1° | 180.0° |
| N2 | C5 | C6 | H5 | 167.2° | 179.8° |
| N | C3 | O1 | C4 | 2.6° | 0.0° |
| N | C3 | O1 | C2 | 176.3° | 180.0° |
| N | C3 | C2 | C1 | 3.9° | 0.0° |
| N | C3 | C2 | H6 | 176.1° | 180.0° |
| N2 | C1 | C2 | C3 | 5.6° | 0.0° |
| N2 | C1 | C2 | O | 173.4° | 180.0° |
| N2 | C1 | O | C | 1.8° | 0.0° |
| N2 | C1 | C2 | H6 | 174.4° | 180.0° |
| C4 | O1 | C3 | C2 | 178.8° | 180.0° |
| O1 | C4 | H2 | H3 | 120.0° | 120.0° |
| O1 | C4 | H2 | H4 | 120.0° | 120.0° |
| O1 | C4 | H3 | H4 | 120.0° | 120.0° |
| O1 | C3 | C2 | C1 | 172.2° | 180.0° |
| C3 | O1 | C4 | H2 | 180.0° | 60.0° |
| C3 | O1 | C4 | H3 | 60.0° | 60.0° |
| C3 | O1 | C4 | H4 | 60.0° | 180.0° |
| O1 | C3 | C2 | H6 | 7.8° | 0.0° |
| C3 | C2 | C1 | H6 | 180.0° | 180.0° |
| C3 | C2 | C1 | O | 167.7° | 180.0° |
| C2 | C1 | O | C | 175.3° | 180.0° |
| O | C1 | C2 | H6 | 12.2° | 0.0° |
| C1 | O | C | H7 | 180.0° | 60.0° |
| C1 | O | C | H8 | 60.0° | 60.0° |
| C1 | O | C | H9 | 60.0° | 179.9° |
| O | C | H7 | H8 | 120.0° | 119.9° |
| O | C | H7 | H9 | 120.0° | 120.1° |
| O | C | H8 | H9 | 120.0° | 120.0° |
| H1 | N1 | C6 | H5 | 180.0° | 180.0° |
| H2 | C4 | H3 | H4 | 120.0° | 119.9° |
| H7 | C | H8 | H9 | 120.0° | 120.1° |
