JPZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C8 | doub | 1.39Å | 1.37Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C8 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | C11 | doub | 1.39Å | 1.38Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C7 | C6 | doub | 1.39Å | 1.38Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C4 | N5 | sing | 1.34Å | 1.33Å | |
| C4 | N3 | doub | 1.30Å | 1.34Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | C6 | sing | 1.41Å | 1.37Å | Aromatic |
| C11 | C2 | sing | 1.47Å | 1.38Å | |
| C6 | N5 | sing | 1.38Å | 1.34Å | |
| C2 | N3 | sing | 1.35Å | 1.33Å | |
| C2 | O1 | doub | 1.22Å | 1.37Å | |
| N5 | H6 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C9 | C10 | 117.9° | 120.5° |
| C8 | C9 | H9 | 121.0° | 119.8° |
| C9 | C8 | C7 | 121.1° | 120.7° |
| C9 | C8 | H8 | 119.4° | 119.6° |
| C10 | C9 | H9 | 121.1° | 119.7° |
| C9 | C10 | C11 | 120.6° | 119.4° |
| C9 | C10 | H10 | 119.7° | 120.3° |
| C7 | C8 | H8 | 119.5° | 119.6° |
| C8 | C7 | C6 | 121.6° | 119.7° |
| C8 | C7 | H7 | 119.2° | 120.2° |
| C11 | C10 | H10 | 119.7° | 120.4° |
| C10 | C11 | C6 | 121.8° | 120.1° |
| C10 | C11 | C2 | 121.3° | 122.0° |
| C6 | C7 | H7 | 119.2° | 120.1° |
| C7 | C6 | C11 | 117.0° | 119.6° |
| C7 | C6 | N5 | 122.4° | 122.0° |
| N5 | C4 | N3 | 128.3° | 123.4° |
| N5 | C4 | H4 | 115.9° | 118.3° |
| C4 | N5 | C6 | 116.8° | 120.5° |
| C4 | N5 | H6 | 121.6° | 119.7° |
| N3 | C4 | H4 | 115.9° | 118.3° |
| C4 | N3 | C2 | 112.5° | 121.8° |
| C6 | C11 | C2 | 117.0° | 117.9° |
| C11 | C6 | N5 | 120.6° | 118.4° |
| C11 | C2 | N3 | 124.9° | 118.0° |
| C11 | C2 | O1 | 118.0° | 121.0° |
| C6 | N5 | H6 | 121.6° | 119.8° |
| N3 | C2 | O1 | 117.1° | 120.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C9 | C10 | H9 | 180.0° | 179.7° |
| C9 | C8 | C7 | H8 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.6° | 0.0° |
| C8 | C9 | C10 | H10 | 179.4° | 180.0° |
| C9 | C8 | C7 | C6 | 0.0° | 0.0° |
| C9 | C8 | C7 | H7 | 180.0° | 180.0° |
| C10 | C9 | C8 | C7 | 0.5° | 0.0° |
| C10 | C9 | C8 | H8 | 179.6° | 180.0° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C6 | 0.2° | 0.0° |
| C9 | C10 | C11 | C2 | 179.8° | 180.0° |
| H9 | C9 | C8 | C7 | 179.5° | 179.7° |
| H9 | C9 | C8 | H8 | 0.4° | 0.3° |
| H9 | C9 | C10 | C11 | 179.4° | 179.7° |
| H9 | C9 | C10 | H10 | 0.6° | 0.3° |
| C8 | C7 | C6 | H7 | 180.0° | 180.0° |
| C8 | C7 | C6 | C11 | 0.4° | 0.0° |
| C8 | C7 | C6 | N5 | 179.9° | 180.0° |
| H8 | C8 | C7 | C6 | 180.0° | 180.0° |
| H8 | C8 | C7 | H7 | 0.0° | 0.0° |
| C10 | C11 | C6 | C7 | 0.2° | 0.0° |
| C10 | C11 | C6 | C2 | 180.0° | 180.0° |
| C10 | C11 | C6 | N5 | 180.0° | 180.0° |
| C10 | C11 | C2 | N3 | 179.8° | 180.0° |
| C10 | C11 | C2 | O1 | 0.4° | 0.0° |
| H10 | C10 | C11 | C6 | 179.8° | 180.0° |
| H10 | C10 | C11 | C2 | 0.2° | 0.0° |
| C7 | C6 | N5 | C4 | 179.8° | 180.0° |
| C7 | C6 | C11 | N5 | 179.7° | 180.0° |
| C7 | C6 | C11 | C2 | 179.7° | 180.0° |
| C7 | C6 | N5 | H6 | 0.3° | 0.0° |
| H7 | C7 | C6 | C11 | 179.7° | 180.0° |
| H7 | C7 | C6 | N5 | 0.0° | 0.0° |
| N5 | C4 | N3 | H4 | 180.0° | 180.0° |
| C4 | N5 | C6 | C11 | 0.1° | 0.0° |
| C4 | N5 | C6 | H6 | 180.0° | 180.0° |
| N5 | C4 | N3 | C2 | 0.5° | 0.0° |
| C4 | N3 | C2 | C11 | 0.4° | 0.0° |
| N3 | C4 | N5 | C6 | 0.3° | 0.0° |
| C4 | N3 | C2 | O1 | 179.8° | 180.0° |
| N3 | C4 | N5 | H6 | 179.7° | 180.0° |
| H4 | C4 | N5 | C6 | 179.7° | 180.0° |
| H4 | C4 | N3 | C2 | 179.6° | 180.0° |
| H4 | C4 | N5 | H6 | 0.3° | 0.0° |
| C6 | C11 | C2 | N3 | 0.2° | 0.0° |
| C6 | C11 | C2 | O1 | 179.6° | 180.0° |
| C11 | C6 | N5 | H6 | 180.0° | 180.0° |
| C2 | C11 | C6 | N5 | 0.0° | 0.0° |
| C11 | C2 | N3 | O1 | 179.4° | 180.0° |
