P3J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C0 | C1 | doub | 1.36Å | 1.41Å | Aromatic |
| C0 | N1 | sing | 1.39Å | 1.33Å | |
| C0 | N2 | sing | 1.36Å | 1.38Å | Aromatic |
| C1 | C5 | sing | 1.41Å | 1.38Å | Aromatic |
| N2 | N | sing | 1.40Å | 1.36Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | N6 | doub | 1.32Å | 1.34Å | Aromatic |
| C4 | C5 | sing | 1.48Å | 1.48Å | |
| C4 | C9 | doub | 1.40Å | 1.39Å | Aromatic |
| C5 | N | doub | 1.32Å | 1.35Å | Aromatic |
| N6 | C7 | sing | 1.32Å | 1.34Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| N1 | H11N | sing | 0.97Å | 1.00Å | |
| N1 | H12N | sing | 0.97Å | 1.00Å | |
| N2 | H2 | sing | 0.97Å | 1.00Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C0 | N1 | 126.1° | 126.1° |
| C1 | C0 | N2 | 108.9° | 107.7° |
| C0 | C1 | C5 | 107.4° | 107.8° |
| C0 | C1 | H1 | 126.3° | 126.1° |
| N1 | C0 | N2 | 125.0° | 126.2° |
| C0 | N1 | H11N | 109.5° | 120.1° |
| C0 | N1 | H12N | 109.5° | 120.0° |
| C0 | N2 | N | 104.6° | 108.0° |
| C0 | N2 | H2 | 127.7° | 126.0° |
| C1 | C5 | C4 | 130.7° | 125.9° |
| C1 | C5 | N | 105.9° | 108.2° |
| C5 | C1 | H1 | 126.3° | 126.2° |
| N2 | N | C5 | 113.1° | 108.4° |
| N | N2 | H2 | 127.7° | 126.0° |
| C4 | C3 | N6 | 123.8° | 120.6° |
| C3 | C4 | C5 | 121.6° | 120.6° |
| C3 | C4 | C9 | 117.3° | 118.9° |
| C4 | C3 | H3 | 118.1° | 119.7° |
| C3 | N6 | C7 | 117.5° | 121.8° |
| N6 | C3 | H3 | 118.1° | 119.7° |
| C5 | C4 | C9 | 121.1° | 120.6° |
| C4 | C5 | N | 123.3° | 125.9° |
| C4 | C9 | C8 | 119.9° | 118.4° |
| C4 | C9 | H9 | 120.1° | 120.8° |
| N6 | C7 | C8 | 123.3° | 121.0° |
| N6 | C7 | H7 | 118.3° | 119.5° |
| C7 | C8 | C9 | 118.2° | 119.3° |
| C8 | C7 | H7 | 118.4° | 119.5° |
| C7 | C8 | H8 | 120.9° | 120.4° |
| C8 | C9 | H9 | 120.0° | 120.8° |
| C9 | C8 | H8 | 120.9° | 120.4° |
| H11N | N1 | H12N | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C0 | N1 | N2 | 179.3° | 179.6° |
| C0 | C1 | C5 | H1 | 180.0° | 180.0° |
| C1 | C0 | N2 | N | 0.3° | 0.0° |
| C0 | C1 | C5 | C4 | 178.1° | 180.0° |
| C0 | C1 | C5 | N | 0.2° | 0.5° |
| C1 | C0 | N1 | H11N | 180.0° | 0.0° |
| C1 | C0 | N1 | H12N | 60.0° | 180.0° |
| C1 | C0 | N2 | H2 | 179.8° | 180.0° |
| N1 | C0 | C1 | C5 | 179.4° | 180.0° |
| N1 | C0 | N2 | N | 179.2° | 179.7° |
| N1 | C0 | C1 | H1 | 0.6° | 0.0° |
| C0 | N1 | H11N | H12N | 120.0° | 179.9° |
| N1 | C0 | N2 | H2 | 0.8° | 0.3° |
| N2 | C0 | C1 | C5 | 0.0° | 0.3° |
| C0 | N2 | N | H2 | 180.0° | 179.9° |
| C0 | N2 | N | C5 | 0.4° | 0.2° |
| N2 | C0 | C1 | H1 | 180.0° | 179.7° |
| N2 | C0 | N1 | H11N | 0.6° | 179.7° |
| N2 | C0 | N1 | H12N | 119.4° | 0.4° |
| C1 | C5 | N | N2 | 0.4° | 0.4° |
| C1 | C5 | C4 | C3 | 6.8° | 5.0° |
| C1 | C5 | C4 | N | 178.0° | 179.5° |
| C1 | C5 | C4 | C9 | 172.8° | 174.9° |
| N2 | N | C5 | C4 | 178.0° | 180.0° |
| C4 | C3 | N6 | H3 | 180.0° | 179.7° |
| C3 | C4 | C5 | C9 | 179.6° | 179.9° |
| C3 | C4 | C5 | N | 171.2° | 175.5° |
| C4 | C3 | N6 | C7 | 0.0° | 0.0° |
| C3 | C4 | C9 | C8 | 0.4° | 0.0° |
| C3 | C4 | C9 | H9 | 179.6° | 180.0° |
| N6 | C3 | C4 | C5 | 179.4° | 180.0° |
| N6 | C3 | C4 | C9 | 0.2° | 0.0° |
| C3 | N6 | C7 | C8 | 0.1° | 0.0° |
| C3 | N6 | C7 | H7 | 179.9° | 179.9° |
| C5 | C4 | C9 | C8 | 179.3° | 180.0° |
| C4 | C5 | C1 | H1 | 2.0° | 0.1° |
| C5 | C4 | C3 | H3 | 0.6° | 0.3° |
| C5 | C4 | C9 | H9 | 0.7° | 0.1° |
| C9 | C4 | C5 | N | 9.2° | 4.6° |
| C4 | C9 | C8 | C7 | 0.3° | 0.0° |
| C4 | C9 | C8 | H9 | 180.0° | 179.9° |
| C9 | C4 | C3 | H3 | 179.8° | 179.7° |
| C4 | C9 | C8 | H8 | 179.7° | 180.0° |
| N | C5 | C1 | H1 | 179.8° | 179.5° |
| C5 | N | N2 | H2 | 179.6° | 179.7° |
| N6 | C7 | C8 | H7 | 180.0° | 180.0° |
| N6 | C7 | C8 | C9 | 0.1° | 0.0° |
| C7 | N6 | C3 | H3 | 180.0° | 179.7° |
| N6 | C7 | C8 | H8 | 179.9° | 180.0° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | H9 | 179.7° | 179.9° |
| C9 | C8 | C7 | H7 | 179.9° | 180.0° |
| H9 | C9 | C8 | H8 | 0.3° | 0.1° |
| H7 | C7 | C8 | H8 | 0.1° | 0.0° |
