WQ4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C3 | trip | 1.14Å | 1.14Å | |
| C3 | C2 | sing | 1.43Å | 1.43Å | |
| N | C2 | sing | 1.36Å | 1.38Å | Aromatic |
| N | C1 | doub | 1.30Å | 1.28Å | Aromatic |
| C2 | C4 | doub | 1.38Å | 1.34Å | Aromatic |
| C1 | C | sing | 1.51Å | 1.48Å | |
| C1 | O | sing | 1.34Å | 1.37Å | Aromatic |
| C4 | O | sing | 1.35Å | 1.36Å | Aromatic |
| C4 | N2 | sing | 1.38Å | 1.33Å | |
| N2 | H1 | sing | 0.97Å | 1.00Å | |
| N2 | H2 | sing | 0.97Å | 1.00Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| C | H5 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C3 | C2 | 178.0° | 180.0° |
| C3 | C2 | N | 122.5° | 126.6° |
| C3 | C2 | C4 | 128.3° | 126.7° |
| C2 | N | C1 | 104.8° | 108.7° |
| N | C2 | C4 | 109.2° | 106.7° |
| N | C1 | C | 127.4° | 125.1° |
| N | C1 | O | 114.1° | 109.8° |
| C2 | C4 | O | 108.5° | 106.6° |
| C2 | C4 | N2 | 134.3° | 126.7° |
| C | C1 | O | 118.4° | 125.1° |
| C1 | C | H3 | 109.5° | 109.4° |
| C1 | C | H4 | 109.4° | 109.4° |
| C1 | C | H5 | 109.5° | 109.5° |
| C1 | O | C4 | 103.5° | 108.3° |
| O | C4 | N2 | 117.2° | 126.8° |
| C4 | N2 | H1 | 109.5° | 120.0° |
| C4 | N2 | H2 | 109.5° | 120.0° |
| H1 | N2 | H2 | 109.5° | 120.1° |
| H3 | C | H4 | 109.5° | 109.5° |
| H3 | C | H5 | 109.4° | 109.5° |
| H4 | C | H5 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C3 | C2 | N | 162.0° | 0.1° |
| N1 | C3 | C2 | C4 | 21.8° | 179.9° |
| C3 | C2 | N | C4 | 176.8° | 180.0° |
| C3 | C2 | N | C1 | 177.0° | 180.0° |
| C3 | C2 | C4 | O | 177.3° | 180.0° |
| C3 | C2 | C4 | N2 | 0.6° | 0.3° |
| C2 | N | C1 | C | 175.3° | 180.0° |
| C2 | N | C1 | O | 0.4° | 0.0° |
| N | C2 | C4 | O | 0.7° | 0.0° |
| N | C2 | C4 | N2 | 177.1° | 179.7° |
| C1 | N | C2 | C4 | 0.2° | 0.0° |
| N | C1 | C | O | 175.5° | 180.0° |
| N | C1 | O | C4 | 0.8° | 0.0° |
| N | C1 | C | H3 | 0.0° | 90.1° |
| N | C1 | C | H4 | 120.0° | 150.0° |
| N | C1 | C | H5 | 120.0° | 30.0° |
| C2 | C4 | O | C1 | 0.9° | 0.0° |
| C2 | C4 | O | N2 | 178.2° | 179.7° |
| C2 | C4 | N2 | H1 | 177.7° | 179.7° |
| C2 | C4 | N2 | H2 | 62.4° | 0.3° |
| C | C1 | O | C4 | 175.3° | 180.0° |
| C1 | C | H3 | H4 | 120.0° | 119.9° |
| C1 | C | H3 | H5 | 120.0° | 120.0° |
| C1 | C | H4 | H5 | 120.0° | 120.0° |
| C1 | O | C4 | N2 | 177.4° | 179.7° |
| O | C1 | C | H3 | 175.5° | 89.9° |
| O | C1 | C | H4 | 64.4° | 30.0° |
| O | C1 | C | H5 | 55.6° | 150.0° |
| O | C4 | N2 | H1 | 0.0° | 0.1° |
| O | C4 | N2 | H2 | 120.0° | 180.0° |
| C4 | N2 | H1 | H2 | 120.0° | 179.9° |
| H3 | C | H4 | H5 | 120.0° | 120.1° |
