Q4H
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N09 | C08 | sing | 1.38Å | 1.41Å | |
| N07 | C08 | doub | 1.33Å | 1.34Å | Aromatic |
| N07 | C06 | sing | 1.32Å | 1.34Å | Aromatic |
| C08 | C03 | sing | 1.41Å | 1.40Å | Aromatic |
| C06 | N05 | doub | 1.32Å | 1.34Å | Aromatic |
| C03 | C02 | sing | 1.43Å | 1.51Å | |
| C03 | C04 | doub | 1.40Å | 1.38Å | Aromatic |
| N05 | C04 | sing | 1.32Å | 1.34Å | Aromatic |
| C02 | N01 | trip | 1.14Å | 1.13Å | |
| C04 | H1 | sing | 1.08Å | 1.08Å | |
| C06 | H2 | sing | 1.08Å | 1.08Å | |
| N09 | H3 | sing | 0.97Å | 1.00Å | |
| N09 | H4 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N09 | C08 | N07 | 118.9° | 120.6° |
| N09 | C08 | C03 | 122.2° | 120.7° |
| C08 | N09 | H3 | 109.5° | 120.0° |
| C08 | N09 | H4 | 109.5° | 120.0° |
| C08 | N07 | C06 | 121.3° | 120.8° |
| N07 | C08 | C03 | 118.9° | 118.7° |
| N07 | C06 | N05 | 120.1° | 122.3° |
| N07 | C06 | H2 | 119.9° | 118.9° |
| C08 | C03 | C02 | 122.2° | 121.0° |
| C08 | C03 | C04 | 118.9° | 118.0° |
| C06 | N05 | C04 | 121.6° | 121.2° |
| N05 | C06 | H2 | 119.9° | 118.9° |
| C02 | C03 | C04 | 118.9° | 121.0° |
| C03 | C02 | N01 | 179.5° | 180.0° |
| C03 | C04 | N05 | 119.1° | 119.0° |
| C03 | C04 | H1 | 120.4° | 120.5° |
| N05 | C04 | H1 | 120.5° | 120.5° |
| H3 | N09 | H4 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N09 | C08 | N07 | C03 | 179.6° | 179.4° |
| N09 | C08 | N07 | C06 | 179.2° | 180.0° |
| N09 | C08 | C03 | C02 | 0.9° | 0.3° |
| N09 | C08 | C03 | C04 | 179.4° | 180.0° |
| C08 | N09 | H3 | H4 | 120.0° | 180.0° |
| C08 | N07 | C06 | N05 | 0.4° | 0.3° |
| N07 | C08 | C03 | C02 | 179.5° | 179.7° |
| N07 | C08 | C03 | C04 | 0.2° | 0.6° |
| C08 | N07 | C06 | H2 | 179.6° | 179.7° |
| N07 | C08 | N09 | H3 | 0.0° | 0.0° |
| N07 | C08 | N09 | H4 | 120.0° | 180.0° |
| C06 | N07 | C08 | C03 | 0.4° | 0.6° |
| N07 | C06 | N05 | H2 | 180.0° | 180.0° |
| N07 | C06 | N05 | C04 | 0.3° | 0.0° |
| C08 | C03 | C02 | C04 | 179.7° | 179.7° |
| C08 | C03 | C04 | N05 | 0.1° | 0.3° |
| C08 | C03 | C02 | N01 | 147.6° | 0.2° |
| C08 | C03 | C04 | H1 | 179.9° | 179.8° |
| C03 | C08 | N09 | H3 | 179.6° | 179.4° |
| C03 | C08 | N09 | H4 | 59.6° | 0.6° |
| C06 | N05 | C04 | C03 | 0.2° | 0.0° |
| C06 | N05 | C04 | H1 | 179.8° | 180.0° |
| C02 | C03 | C04 | N05 | 179.6° | 180.0° |
| C02 | C03 | C04 | H1 | 0.4° | 0.0° |
| C03 | C04 | N05 | H1 | 180.0° | 180.0° |
| C04 | C03 | C02 | N01 | 32.6° | 179.9° |
| C04 | N05 | C06 | H2 | 179.7° | 180.0° |
