A1JBP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C4 | doub | 1.38Å | 1.36Å | Aromatic |
| C5 | N1 | sing | 1.32Å | 1.35Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | N1 | sing | 1.46Å | 1.48Å | |
| N1 | C6 | doub | 1.32Å | 1.37Å | Aromatic |
| C3 | C2 | doub | 1.40Å | 1.39Å | Aromatic |
| C6 | C2 | sing | 1.40Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.48Å | 1.51Å | |
| O1 | C1 | doub | 1.22Å | 1.26Å | |
| C1 | O2 | sing | 1.35Å | 1.25Å | |
| O2 | H8 | sing | 0.97Å | 0.95Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C5 | N1 | 119.3° | 121.1° |
| C5 | C4 | C3 | 119.3° | 119.3° |
| C5 | C4 | H2 | 120.4° | 120.3° |
| C4 | C5 | H3 | 120.3° | 119.5° |
| C5 | N1 | C7 | 118.1° | 119.1° |
| C5 | N1 | C6 | 122.8° | 121.9° |
| N1 | C5 | H3 | 120.3° | 119.4° |
| C4 | C3 | C2 | 121.2° | 118.3° |
| C4 | C3 | H1 | 119.4° | 120.8° |
| C3 | C4 | H2 | 120.4° | 120.4° |
| C7 | N1 | C6 | 119.0° | 119.1° |
| N1 | C7 | H6 | 109.5° | 109.5° |
| N1 | C7 | H7 | 109.5° | 109.4° |
| N1 | C7 | H5 | 109.4° | 109.5° |
| N1 | C6 | C2 | 119.0° | 120.6° |
| N1 | C6 | H4 | 120.5° | 119.7° |
| C3 | C2 | C6 | 118.3° | 118.9° |
| C3 | C2 | C1 | 120.0° | 120.5° |
| C2 | C3 | H1 | 119.4° | 120.9° |
| C6 | C2 | C1 | 121.6° | 120.6° |
| C2 | C6 | H4 | 120.5° | 119.7° |
| C2 | C1 | O1 | 119.0° | 120.0° |
| C2 | C1 | O2 | 117.7° | 120.0° |
| O1 | C1 | O2 | 123.2° | 120.0° |
| C1 | O2 | H8 | 109.5° | 117.0° |
| H6 | C7 | H7 | 109.5° | 109.5° |
| H6 | C7 | H5 | 109.5° | 109.5° |
| H7 | C7 | H5 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C5 | N1 | H3 | 180.0° | 180.0° |
| C5 | C4 | C3 | H2 | 180.0° | 180.0° |
| C4 | C5 | N1 | C7 | 178.4° | 180.0° |
| C4 | C5 | N1 | C6 | 2.2° | 0.4° |
| C5 | C4 | C3 | C2 | 0.7° | 0.0° |
| C5 | C4 | C3 | H1 | 179.4° | 180.0° |
| N1 | C5 | C4 | C3 | 0.9° | 0.1° |
| C5 | N1 | C7 | C6 | 176.3° | 179.6° |
| C5 | N1 | C6 | C2 | 2.0° | 0.7° |
| N1 | C5 | C4 | H2 | 179.1° | 179.9° |
| C5 | N1 | C6 | H4 | 178.0° | 180.0° |
| C5 | N1 | C7 | H6 | 180.0° | 90.0° |
| C5 | N1 | C7 | H7 | 60.0° | 150.0° |
| C5 | N1 | C7 | H5 | 60.0° | 30.1° |
| C4 | C3 | C2 | H1 | 180.0° | 179.9° |
| C4 | C3 | C2 | C6 | 0.9° | 0.3° |
| C4 | C3 | C2 | C1 | 175.8° | 180.0° |
| C3 | C4 | C5 | H3 | 179.1° | 179.9° |
| C7 | N1 | C6 | C2 | 178.1° | 179.7° |
| C7 | N1 | C5 | H3 | 1.7° | 0.0° |
| C7 | N1 | C6 | H4 | 1.9° | 0.4° |
| N1 | C7 | H6 | H7 | 120.0° | 120.0° |
| N1 | C7 | H6 | H5 | 120.0° | 120.0° |
| N1 | C7 | H7 | H5 | 120.0° | 119.9° |
| N1 | C6 | C2 | C3 | 0.3° | 0.6° |
| N1 | C6 | C2 | H4 | 180.0° | 179.3° |
| N1 | C6 | C2 | C1 | 177.0° | 179.7° |
| C6 | N1 | C5 | H3 | 177.8° | 179.6° |
| C6 | N1 | C7 | H6 | 3.7° | 89.6° |
| C6 | N1 | C7 | H7 | 123.7° | 30.4° |
| C6 | N1 | C7 | H5 | 116.3° | 150.3° |
| C3 | C2 | C6 | C1 | 176.6° | 179.8° |
| C3 | C2 | C1 | O1 | 146.4° | 180.0° |
| C3 | C2 | C1 | O2 | 29.5° | 0.3° |
| C2 | C3 | C4 | H2 | 179.4° | 180.0° |
| C3 | C2 | C6 | H4 | 179.6° | 179.9° |
| C6 | C2 | C1 | O1 | 30.2° | 0.2° |
| C6 | C2 | C1 | O2 | 153.9° | 179.5° |
| C6 | C2 | C3 | H1 | 179.1° | 179.8° |
| C2 | C1 | O1 | O2 | 175.7° | 179.7° |
| C2 | C1 | O2 | H8 | 175.8° | 179.7° |
| C1 | C2 | C3 | H1 | 4.2° | 0.0° |
| C1 | C2 | C6 | H4 | 3.0° | 0.3° |
| O1 | C1 | O2 | H8 | 0.0° | 0.0° |
| H1 | C3 | C4 | H2 | 0.6° | 0.1° |
| H2 | C4 | C5 | H3 | 0.9° | 0.0° |
| H6 | C7 | H7 | H5 | 120.0° | 120.0° |
