QM1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C7 | doub | 1.21Å | 1.21Å | |
| O | C5 | doub | 1.21Å | 1.22Å | |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C6 | C2 | sing | 1.51Å | 1.52Å | |
| C7 | O3 | sing | 1.34Å | 1.28Å | |
| C5 | O1 | sing | 1.35Å | 1.32Å | |
| C5 | C3 | sing | 1.48Å | 1.51Å | |
| C2 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | N | sing | 1.33Å | 1.35Å | Aromatic |
| C1 | C | doub | 1.39Å | 1.39Å | Aromatic |
| N | C4 | doub | 1.31Å | 1.35Å | Aromatic |
| C | C4 | sing | 1.39Å | 1.37Å | Aromatic |
| C | H1 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| O1 | H6 | sing | 0.97Å | 0.95Å | |
| O3 | H7 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C7 | C6 | 124.1° | 120.0° |
| O2 | C7 | O3 | 122.2° | 120.0° |
| O | C5 | O1 | 122.6° | 120.0° |
| O | C5 | C3 | 123.3° | 120.0° |
| C7 | C6 | C2 | 113.8° | 109.5° |
| C6 | C7 | O3 | 113.7° | 120.0° |
| C7 | C6 | H4 | 108.4° | 109.4° |
| C7 | C6 | H5 | 108.4° | 109.5° |
| C6 | C2 | C3 | 124.5° | 120.4° |
| C6 | C2 | C1 | 118.9° | 120.5° |
| C2 | C6 | H4 | 108.4° | 109.5° |
| C2 | C6 | H5 | 108.4° | 109.6° |
| C7 | O3 | H7 | 109.5° | 117.0° |
| O1 | C5 | C3 | 114.1° | 120.0° |
| C5 | O1 | H6 | 109.5° | 117.0° |
| C5 | C3 | C2 | 125.1° | 119.8° |
| C5 | C3 | N | 111.8° | 119.7° |
| C3 | C2 | C1 | 116.6° | 119.1° |
| C2 | C3 | N | 123.1° | 120.5° |
| C2 | C1 | C | 120.6° | 118.5° |
| C2 | C1 | H2 | 119.7° | 120.7° |
| C3 | N | C4 | 118.0° | 121.6° |
| C1 | C | C4 | 118.3° | 119.4° |
| C1 | C | H1 | 120.8° | 120.3° |
| C | C1 | H2 | 119.7° | 120.8° |
| N | C4 | C | 123.3° | 120.9° |
| N | C4 | H3 | 118.3° | 119.6° |
| C4 | C | H1 | 120.9° | 120.3° |
| C | C4 | H3 | 118.3° | 119.5° |
| H4 | C6 | H5 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C7 | C6 | O3 | 178.9° | 179.9° |
| O2 | C7 | C6 | C2 | 171.0° | 0.1° |
| O2 | C7 | C6 | H4 | 50.3° | 120.0° |
| O2 | C7 | C6 | H5 | 68.4° | 120.0° |
| O2 | C7 | O3 | H7 | 0.0° | 0.1° |
| O | C5 | O1 | C3 | 177.5° | 179.9° |
| O | C5 | C3 | C2 | 9.0° | 5.4° |
| O | C5 | C3 | N | 173.8° | 174.6° |
| O | C5 | O1 | H6 | 0.0° | 0.1° |
| C7 | C6 | C2 | H4 | 120.7° | 119.9° |
| C7 | C6 | C2 | H5 | 120.6° | 120.1° |
| C7 | C6 | C2 | C3 | 91.6° | 79.3° |
| C7 | C6 | C2 | C1 | 87.2° | 100.7° |
| C7 | C6 | H4 | H5 | 118.0° | 120.0° |
| C6 | C7 | O3 | H7 | 178.9° | 180.0° |
| C2 | C6 | C7 | O3 | 7.9° | 180.0° |
| C6 | C2 | C3 | C5 | 5.7° | 0.1° |
| C6 | C2 | C3 | C1 | 178.9° | 180.0° |
| C6 | C2 | C3 | N | 177.4° | 180.0° |
| C6 | C2 | C1 | C | 177.8° | 180.0° |
| C6 | C2 | C1 | H2 | 2.2° | 0.0° |
| C2 | C6 | H4 | H5 | 118.0° | 120.1° |
| O3 | C7 | C6 | H4 | 128.6° | 60.0° |
| O3 | C7 | C6 | H5 | 112.7° | 59.9° |
| O1 | C5 | C3 | C2 | 168.4° | 174.5° |
| O1 | C5 | C3 | N | 8.8° | 5.5° |
| C5 | C3 | C2 | N | 176.9° | 180.0° |
| C5 | C3 | C2 | C1 | 175.4° | 180.0° |
| C5 | C3 | N | C4 | 176.3° | 179.9° |
| C3 | C5 | O1 | H6 | 177.5° | 180.0° |
| C3 | C2 | C1 | C | 1.2° | 0.0° |
| C2 | C3 | N | C4 | 0.9° | 0.0° |
| C3 | C2 | C1 | H2 | 178.9° | 180.0° |
| C3 | C2 | C6 | H4 | 29.0° | 160.8° |
| C3 | C2 | C6 | H5 | 147.7° | 40.8° |
| C1 | C2 | C3 | N | 1.5° | 0.0° |
| C2 | C1 | C | H2 | 180.0° | 180.0° |
| C2 | C1 | C | C4 | 0.4° | 0.1° |
| C2 | C1 | C | H1 | 179.7° | 179.7° |
| C1 | C2 | C6 | H4 | 152.1° | 19.2° |
| C1 | C2 | C6 | H5 | 33.4° | 139.2° |
| C3 | N | C4 | C | 0.0° | 0.1° |
| C3 | N | C4 | H3 | 180.0° | 179.8° |
| C1 | C | C4 | N | 0.3° | 0.1° |
| C1 | C | C4 | H1 | 180.0° | 179.8° |
| C1 | C | C4 | H3 | 179.7° | 179.8° |
| N | C4 | C | H3 | 180.0° | 179.6° |
| N | C4 | C | H1 | 179.7° | 179.7° |
| C4 | C | C1 | H2 | 179.7° | 180.0° |
| H1 | C | C1 | H2 | 0.3° | 0.2° |
| H1 | C | C4 | H3 | 0.3° | 0.0° |
