WQA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C | sing | 1.40Å | 1.37Å | |
| C5 | C | doub | 1.37Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.41Å | 1.40Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.42Å | Aromatic |
| C3 | N3 | sing | 1.34Å | 1.32Å | Aromatic |
| C | C1 | sing | 1.40Å | 1.54Å | Aromatic |
| C4 | C2 | sing | 1.47Å | 1.41Å | Aromatic |
| N3 | N2 | sing | 1.40Å | 1.37Å | Aromatic |
| C1 | N1 | doub | 1.31Å | 1.35Å | Aromatic |
| C2 | N2 | doub | 1.32Å | 1.35Å | Aromatic |
| C2 | N1 | sing | 1.34Å | 1.36Å | Aromatic |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| N | H3 | sing | 0.97Å | 1.00Å | |
| N | H4 | sing | 0.97Å | 1.00Å | |
| C1 | H5 | sing | 1.08Å | 1.08Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | C5 | 120.3° | 119.7° |
| N | C | C1 | 123.2° | 119.7° |
| C | N | H3 | 109.5° | 119.9° |
| C | N | H4 | 109.5° | 120.0° |
| C | C5 | C4 | 119.8° | 118.0° |
| C5 | C | C1 | 116.3° | 120.5° |
| C | C5 | H2 | 120.1° | 121.0° |
| C5 | C4 | C3 | 137.1° | 134.9° |
| C5 | C4 | C2 | 118.7° | 118.5° |
| C4 | C5 | H2 | 120.1° | 121.0° |
| C4 | C3 | N3 | 111.3° | 107.8° |
| C3 | C4 | C2 | 104.1° | 106.6° |
| C4 | C3 | H6 | 124.4° | 126.1° |
| C3 | N3 | N2 | 106.4° | 110.0° |
| C3 | N3 | H1 | 126.8° | 125.1° |
| N3 | C3 | H6 | 124.3° | 126.0° |
| C | C1 | N1 | 123.4° | 122.5° |
| C | C1 | H5 | 118.3° | 118.7° |
| C4 | C2 | N2 | 106.9° | 106.6° |
| C4 | C2 | N1 | 126.7° | 119.1° |
| N3 | N2 | C2 | 111.3° | 109.1° |
| N2 | N3 | H1 | 126.8° | 125.0° |
| C1 | N1 | C2 | 115.1° | 121.3° |
| N1 | C1 | H5 | 118.3° | 118.7° |
| N2 | C2 | N1 | 126.4° | 134.3° |
| H3 | N | H4 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | C5 | C1 | 175.0° | 180.0° |
| N | C | C5 | C4 | 173.9° | 180.0° |
| N | C | C1 | N1 | 173.9° | 180.0° |
| N | C | C5 | H2 | 6.1° | 0.1° |
| C | N | H3 | H4 | 120.0° | 179.9° |
| N | C | C1 | H5 | 6.1° | 0.0° |
| C | C5 | C4 | H2 | 180.0° | 179.9° |
| C | C5 | C4 | C3 | 175.8° | 180.0° |
| C | C5 | C4 | C2 | 1.0° | 0.0° |
| C5 | C | C1 | N1 | 1.0° | 0.0° |
| C5 | C | N | H3 | 180.0° | 0.1° |
| C5 | C | N | H4 | 60.0° | 180.0° |
| C5 | C | C1 | H5 | 179.0° | 180.0° |
| C5 | C4 | C3 | C2 | 177.1° | 180.0° |
| C5 | C4 | C3 | N3 | 177.6° | 180.0° |
| C4 | C5 | C | C1 | 1.1° | 0.0° |
| C5 | C4 | C2 | N2 | 178.5° | 180.0° |
| C5 | C4 | C2 | N1 | 0.6° | 0.0° |
| C5 | C4 | C3 | H6 | 2.4° | 0.1° |
| C4 | C3 | N3 | H6 | 180.0° | 179.9° |
| C4 | C3 | N3 | N2 | 0.1° | 0.0° |
| C3 | C4 | C2 | N2 | 0.7° | 0.0° |
| C3 | C4 | C2 | N1 | 177.2° | 180.0° |
| C4 | C3 | N3 | H1 | 179.9° | 179.9° |
| C3 | C4 | C5 | H2 | 4.1° | 0.1° |
| N3 | C3 | C4 | C2 | 0.5° | 0.0° |
| C3 | N3 | N2 | H1 | 180.0° | 179.9° |
| C3 | N3 | N2 | C2 | 0.4° | 0.0° |
| C | C1 | N1 | H5 | 180.0° | 180.0° |
| C | C1 | N1 | C2 | 0.6° | 0.0° |
| C1 | C | C5 | H2 | 178.9° | 179.9° |
| C1 | C | N | H3 | 5.4° | 179.9° |
| C1 | C | N | H4 | 114.6° | 0.0° |
| C4 | C2 | N2 | N3 | 0.7° | 0.0° |
| C4 | C2 | N1 | C1 | 0.4° | 0.0° |
| C4 | C2 | N2 | N1 | 177.9° | 180.0° |
| C2 | C4 | C5 | H2 | 179.0° | 179.9° |
| C2 | C4 | C3 | H6 | 179.5° | 179.9° |
| N3 | N2 | C2 | N1 | 177.2° | 180.0° |
| N2 | N3 | C3 | H6 | 179.9° | 179.9° |
| C1 | N1 | C2 | N2 | 177.9° | 180.0° |
| C2 | N2 | N3 | H1 | 179.6° | 179.9° |
| C2 | N1 | C1 | H5 | 179.4° | 180.0° |
| H1 | N3 | C3 | H6 | 0.1° | 0.1° |
