WPS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | C4 | trip | 1.14Å | 1.14Å | |
| C4 | C3 | sing | 1.43Å | 1.43Å | |
| C3 | C2 | doub | 1.39Å | 1.42Å | Aromatic |
| C3 | C1 | sing | 1.41Å | 1.42Å | Aromatic |
| N2 | C2 | sing | 1.38Å | 1.32Å | |
| C2 | N1 | sing | 1.35Å | 1.37Å | Aromatic |
| C | C1 | sing | 1.51Å | 1.49Å | |
| C1 | N | doub | 1.30Å | 1.34Å | Aromatic |
| N1 | N | sing | 1.40Å | 1.37Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| N2 | H5 | sing | 0.97Å | 1.00Å | |
| N2 | H6 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N3 | C4 | C3 | 177.7° | 180.0° |
| C4 | C3 | C2 | 125.2° | 126.5° |
| C4 | C3 | C1 | 130.1° | 126.5° |
| C2 | C3 | C1 | 104.6° | 107.0° |
| C3 | C2 | N2 | 128.1° | 126.4° |
| C3 | C2 | N1 | 107.1° | 107.1° |
| C3 | C1 | C | 128.4° | 125.9° |
| C3 | C1 | N | 110.8° | 108.2° |
| N2 | C2 | N1 | 124.8° | 126.4° |
| C2 | N2 | H5 | 109.5° | 120.0° |
| C2 | N2 | H6 | 109.5° | 120.0° |
| C2 | N1 | N | 110.4° | 108.5° |
| C2 | N1 | H1 | 124.8° | 125.8° |
| C | C1 | N | 120.8° | 126.0° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | C | H3 | 109.5° | 109.4° |
| C1 | C | H4 | 109.5° | 109.5° |
| C1 | N | N1 | 107.1° | 109.2° |
| N | N1 | H1 | 124.8° | 125.7° |
| H2 | C | H3 | 109.5° | 109.4° |
| H2 | C | H4 | 109.5° | 109.5° |
| H3 | C | H4 | 109.5° | 109.5° |
| H5 | N2 | H6 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | C4 | C3 | C2 | 155.1° | 0.1° |
| N3 | C4 | C3 | C1 | 18.9° | 179.8° |
| C4 | C3 | C2 | C1 | 175.2° | 179.8° |
| C4 | C3 | C2 | N2 | 4.3° | 0.0° |
| C4 | C3 | C2 | N1 | 174.9° | 180.0° |
| C4 | C3 | C1 | C | 6.1° | 0.0° |
| C4 | C3 | C1 | N | 174.2° | 179.8° |
| C3 | C2 | N2 | N1 | 179.0° | 180.0° |
| C2 | C3 | C1 | C | 178.9° | 179.8° |
| C2 | C3 | C1 | N | 0.7° | 0.4° |
| C3 | C2 | N1 | N | 0.2° | 0.0° |
| C3 | C2 | N1 | H1 | 179.8° | 179.8° |
| C3 | C2 | N2 | H5 | 180.0° | 0.0° |
| C3 | C2 | N2 | H6 | 60.0° | 179.9° |
| C1 | C3 | C2 | N2 | 179.5° | 179.8° |
| C1 | C3 | C2 | N1 | 0.3° | 0.2° |
| C3 | C1 | C | N | 179.7° | 179.7° |
| C3 | C1 | N | N1 | 0.9° | 0.4° |
| C3 | C1 | C | H2 | 179.6° | 90.0° |
| C3 | C1 | C | H3 | 60.3° | 150.1° |
| C3 | C1 | C | H4 | 59.6° | 30.0° |
| N2 | C2 | N1 | N | 179.0° | 180.0° |
| N2 | C2 | N1 | H1 | 1.0° | 0.2° |
| C2 | N2 | H5 | H6 | 120.0° | 179.9° |
| C2 | N1 | N | C1 | 0.6° | 0.3° |
| C2 | N1 | N | H1 | 180.0° | 179.8° |
| N1 | C2 | N2 | H5 | 1.0° | 180.0° |
| N1 | C2 | N2 | H6 | 121.0° | 0.0° |
| C | C1 | N | N1 | 178.9° | 179.8° |
| C1 | C | H2 | H3 | 120.0° | 119.9° |
| C1 | C | H2 | H4 | 120.0° | 120.0° |
| C1 | C | H3 | H4 | 120.0° | 120.0° |
| C1 | N | N1 | H1 | 179.4° | 180.0° |
| N | C1 | C | H2 | 0.0° | 89.7° |
| N | C1 | C | H3 | 120.0° | 30.2° |
| N | C1 | C | H4 | 120.0° | 150.2° |
| H2 | C | H3 | H4 | 120.0° | 120.0° |
