VSQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C7 | sing | 1.35Å | 1.35Å | |
| C1 | C2 | doub | 1.38Å | 1.44Å | Aromatic |
| C1 | C | sing | 1.38Å | 1.37Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.34Å | Aromatic |
| C | C5 | doub | 1.38Å | 1.33Å | Aromatic |
| C7 | O | doub | 1.21Å | 1.14Å | |
| C7 | C6 | sing | 1.51Å | 1.49Å | |
| C3 | C4 | doub | 1.39Å | 1.45Å | Aromatic |
| C3 | N | sing | 1.40Å | 1.29Å | |
| C5 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| N | C6 | sing | 1.47Å | 1.39Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C1 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.08Å | 1.08Å | |
| C2 | H8 | sing | 1.08Å | 1.08Å | |
| N | H9 | sing | 0.97Å | 1.00Å | |
| C | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C7 | O | 122.1° | 120.0° |
| N1 | C7 | C6 | 118.4° | 120.0° |
| C7 | N1 | H1 | 120.0° | 120.0° |
| C7 | N1 | H2 | 120.0° | 120.0° |
| C2 | C1 | C | 127.6° | 120.0° |
| C1 | C2 | C3 | 113.1° | 120.0° |
| C2 | C1 | H3 | 116.2° | 120.0° |
| C1 | C2 | H8 | 123.4° | 120.0° |
| C1 | C | C5 | 117.4° | 120.2° |
| C | C1 | H3 | 116.2° | 119.9° |
| C1 | C | H10 | 121.3° | 119.9° |
| C2 | C3 | C4 | 120.6° | 119.8° |
| C2 | C3 | N | 119.8° | 120.1° |
| C3 | C2 | H8 | 123.5° | 120.0° |
| C | C5 | C4 | 119.6° | 120.0° |
| C | C5 | H4 | 120.2° | 120.0° |
| C5 | C | H10 | 121.3° | 119.9° |
| O | C7 | C6 | 119.5° | 120.0° |
| C7 | C6 | N | 99.2° | 109.4° |
| C7 | C6 | H5 | 111.9° | 109.5° |
| C7 | C6 | H6 | 112.0° | 109.5° |
| C4 | C3 | N | 118.2° | 120.1° |
| C3 | C4 | C5 | 121.7° | 120.0° |
| C3 | C4 | H7 | 119.1° | 120.1° |
| C3 | N | C6 | 117.0° | 120.0° |
| C3 | N | H9 | 107.6° | 120.0° |
| C4 | C5 | H4 | 120.2° | 120.0° |
| C5 | C4 | H7 | 119.2° | 120.0° |
| N | C6 | H5 | 112.0° | 109.5° |
| N | C6 | H6 | 112.0° | 109.4° |
| C6 | N | H9 | 107.6° | 120.0° |
| H1 | N1 | H2 | 120.0° | 120.0° |
| H5 | C6 | H6 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C7 | O | C6 | 176.7° | 180.0° |
| N1 | C7 | C6 | N | 55.4° | 180.0° |
| C7 | N1 | H1 | H2 | 180.0° | 179.7° |
| N1 | C7 | C6 | H5 | 173.7° | 60.0° |
| N1 | C7 | C6 | H6 | 62.9° | 60.0° |
| C2 | C1 | C | H3 | 180.0° | 179.7° |
| C1 | C2 | C3 | H8 | 180.0° | 179.9° |
| C2 | C1 | C | C5 | 0.3° | 0.0° |
| C1 | C2 | C3 | C4 | 2.8° | 0.0° |
| C1 | C2 | C3 | N | 163.7° | 180.0° |
| C2 | C1 | C | H10 | 179.7° | 180.0° |
| C | C1 | C2 | C3 | 2.3° | 0.0° |
| C1 | C | C5 | H10 | 180.0° | 180.0° |
| C1 | C | C5 | C4 | 1.2° | 0.0° |
| C1 | C | C5 | H4 | 178.8° | 180.0° |
| C | C1 | C2 | H8 | 177.7° | 179.9° |
| C2 | C3 | C4 | N | 166.7° | 180.0° |
| C2 | C3 | C4 | C5 | 1.6° | 0.0° |
| C2 | C3 | N | C6 | 161.9° | 0.0° |
| C3 | C2 | C1 | H3 | 177.6° | 179.7° |
| C2 | C3 | C4 | H7 | 178.4° | 180.0° |
| C2 | C3 | N | H9 | 77.0° | 180.0° |
| C | C5 | C4 | C3 | 0.7° | 0.0° |
| C | C5 | C4 | H4 | 180.0° | 180.0° |
| C5 | C | C1 | H3 | 179.7° | 179.7° |
| C | C5 | C4 | H7 | 179.3° | 180.0° |
| O | C7 | C6 | N | 121.5° | 0.0° |
| O | C7 | N1 | H1 | 0.0° | 0.0° |
| O | C7 | N1 | H2 | 180.0° | 179.7° |
| O | C7 | C6 | H5 | 3.2° | 120.0° |
| O | C7 | C6 | H6 | 120.2° | 120.0° |
| C7 | C6 | N | C3 | 113.9° | 180.0° |
| C7 | C6 | N | H5 | 118.3° | 120.0° |
| C7 | C6 | N | H6 | 118.3° | 120.0° |
| C6 | C7 | N1 | H1 | 176.8° | 180.0° |
| C6 | C7 | N1 | H2 | 3.2° | 0.3° |
| C7 | C6 | H5 | H6 | 124.8° | 120.1° |
| C7 | C6 | N | H9 | 125.0° | 0.0° |
| C3 | C4 | C5 | H7 | 180.0° | 180.0° |
| C4 | C3 | N | C6 | 31.3° | 180.0° |
| C3 | C4 | C5 | H4 | 179.3° | 180.0° |
| C4 | C3 | C2 | H8 | 177.2° | 179.9° |
| C4 | C3 | N | H9 | 89.8° | 0.0° |
| N | C3 | C4 | C5 | 165.1° | 180.0° |
| C3 | N | C6 | H9 | 121.1° | 180.0° |
| C3 | N | C6 | H5 | 127.8° | 60.0° |
| C3 | N | C6 | H6 | 4.4° | 60.0° |
| N | C3 | C4 | H7 | 14.9° | 0.0° |
| N | C3 | C2 | H8 | 16.3° | 0.1° |
| C4 | C5 | C | H10 | 178.8° | 180.0° |
| N | C6 | H5 | H6 | 124.8° | 120.0° |
| H3 | C1 | C2 | H8 | 2.4° | 0.4° |
| H3 | C1 | C | H10 | 0.3° | 0.3° |
| H4 | C5 | C4 | H7 | 0.7° | 0.0° |
| H4 | C5 | C | H10 | 1.2° | 0.0° |
| H5 | C6 | N | H9 | 6.7° | 120.0° |
| H6 | C6 | N | H9 | 116.7° | 120.0° |
