LQ2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C5 | doub | 1.21Å | 1.23Å | |
| O2 | C5 | sing | 1.35Å | 1.30Å | |
| C5 | C4 | sing | 1.48Å | 1.49Å | |
| C4 | C3 | doub | 1.40Å | 1.39Å | Aromatic |
| C4 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | doub | 1.40Å | 1.39Å | Aromatic |
| C7 | C1 | sing | 1.40Å | 1.39Å | Aromatic |
| C1 | C | sing | 1.48Å | 1.49Å | |
| C | N | sing | 1.35Å | 1.33Å | |
| C | O | doub | 1.21Å | 1.22Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| O2 | H5 | sing | 0.97Å | 0.95Å | |
| N | H6 | sing | 0.97Å | 1.00Å | |
| N | H7 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C5 | O2 | 123.6° | 120.0° |
| O1 | C5 | C4 | 121.0° | 120.0° |
| O2 | C5 | C4 | 115.3° | 119.9° |
| C5 | O2 | H5 | 109.5° | 116.9° |
| C5 | C4 | C3 | 119.9° | 120.0° |
| C5 | C4 | C6 | 121.3° | 120.0° |
| C3 | C4 | C6 | 118.8° | 120.0° |
| C4 | C3 | C2 | 120.6° | 120.0° |
| C4 | C3 | H2 | 119.7° | 120.0° |
| C4 | C6 | C7 | 120.6° | 120.0° |
| C4 | C6 | H4 | 119.7° | 120.1° |
| C3 | C2 | C1 | 120.4° | 120.0° |
| C3 | C2 | H1 | 119.8° | 120.0° |
| C2 | C3 | H2 | 119.7° | 120.0° |
| C6 | C7 | C1 | 120.6° | 120.0° |
| C6 | C7 | H3 | 119.7° | 120.0° |
| C7 | C6 | H4 | 119.7° | 119.9° |
| C2 | C1 | C7 | 119.0° | 120.0° |
| C2 | C1 | C | 119.9° | 120.0° |
| C1 | C2 | H1 | 119.8° | 120.0° |
| C7 | C1 | C | 121.2° | 120.0° |
| C1 | C7 | H3 | 119.7° | 120.0° |
| C1 | C | N | 117.7° | 120.0° |
| C1 | C | O | 119.0° | 120.0° |
| N | C | O | 123.3° | 120.0° |
| C | N | H6 | 120.0° | 120.0° |
| C | N | H7 | 120.0° | 120.0° |
| H6 | N | H7 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C5 | O2 | C4 | 179.9° | 179.9° |
| O1 | C5 | C4 | C3 | 0.6° | 0.1° |
| O1 | C5 | C4 | C6 | 179.1° | 179.7° |
| O1 | C5 | O2 | H5 | 0.0° | 0.1° |
| O2 | C5 | C4 | C3 | 179.5° | 180.0° |
| O2 | C5 | C4 | C6 | 1.0° | 0.4° |
| C5 | C4 | C3 | C6 | 178.5° | 179.6° |
| C5 | C4 | C3 | C2 | 177.4° | 179.7° |
| C5 | C4 | C6 | C7 | 177.6° | 179.7° |
| C5 | C4 | C3 | H2 | 2.6° | 0.4° |
| C5 | C4 | C6 | H4 | 2.4° | 0.4° |
| C4 | C5 | O2 | H5 | 179.9° | 180.0° |
| C4 | C3 | C2 | H2 | 180.0° | 179.8° |
| C3 | C4 | C6 | C7 | 0.9° | 0.1° |
| C4 | C3 | C2 | C1 | 0.8° | 0.1° |
| C4 | C3 | C2 | H1 | 179.2° | 180.0° |
| C3 | C4 | C6 | H4 | 179.1° | 180.0° |
| C6 | C4 | C3 | C2 | 1.1° | 0.1° |
| C4 | C6 | C7 | H4 | 180.0° | 179.9° |
| C4 | C6 | C7 | C1 | 0.2° | 0.1° |
| C6 | C4 | C3 | H2 | 178.9° | 180.0° |
| C4 | C6 | C7 | H3 | 179.7° | 180.0° |
| C3 | C2 | C1 | H1 | 180.0° | 179.9° |
| C3 | C2 | C1 | C7 | 0.1° | 0.0° |
| C3 | C2 | C1 | C | 179.5° | 180.0° |
| C6 | C7 | C1 | C2 | 0.2° | 0.0° |
| C6 | C7 | C1 | H3 | 180.0° | 179.9° |
| C6 | C7 | C1 | C | 179.8° | 180.0° |
| C2 | C1 | C7 | C | 179.6° | 179.9° |
| C2 | C1 | C | N | 173.6° | 180.0° |
| C2 | C1 | C | O | 7.0° | 0.0° |
| C1 | C2 | C3 | H2 | 179.2° | 179.9° |
| C2 | C1 | C7 | H3 | 179.9° | 180.0° |
| C7 | C1 | C | N | 6.7° | 0.0° |
| C7 | C1 | C | O | 172.6° | 180.0° |
| C7 | C1 | C2 | H1 | 179.9° | 180.0° |
| C1 | C7 | C6 | H4 | 179.8° | 180.0° |
| C1 | C | N | O | 179.3° | 180.0° |
| C | C1 | C2 | H1 | 0.5° | 0.1° |
| C | C1 | C7 | H3 | 0.3° | 0.1° |
| C1 | C | N | H6 | 179.3° | 0.0° |
| C1 | C | N | H7 | 0.7° | 180.0° |
| C | N | H6 | H7 | 180.0° | 179.9° |
| O | C | N | H6 | 0.0° | 180.0° |
| O | C | N | H7 | 180.0° | 0.1° |
| H1 | C2 | C3 | H2 | 0.8° | 0.1° |
| H3 | C7 | C6 | H4 | 0.3° | 0.1° |
