4JQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.38Å | Aromatic |
| O | C3 | sing | 1.35Å | 1.38Å | |
| O | C4 | sing | 1.34Å | 1.38Å | |
| O1 | C4 | doub | 1.22Å | 1.21Å | |
| C1 | C | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | C7 | doub | 1.41Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.44Å | |
| C | N | sing | 1.40Å | 1.36Å | |
| C | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.40Å | 1.40Å | Aromatic |
| C7 | C6 | sing | 1.47Å | 1.43Å | |
| C5 | C6 | doub | 1.36Å | 1.34Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| 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) |
| C1 | C2 | C3 | 119.1° | 120.1° |
| C2 | C1 | C | 121.0° | 120.6° |
| C2 | C1 | H1 | 119.5° | 119.7° |
| C1 | C2 | H2 | 120.4° | 120.0° |
| C2 | C3 | O | 117.3° | 120.6° |
| C2 | C3 | C7 | 121.7° | 119.5° |
| C3 | C2 | H2 | 120.4° | 119.9° |
| C3 | O | C4 | 121.8° | 121.5° |
| O | C3 | C7 | 121.0° | 119.8° |
| O | C4 | O1 | 116.5° | 119.2° |
| O | C4 | C5 | 117.2° | 121.7° |
| O1 | C4 | C5 | 126.3° | 119.2° |
| C1 | C | N | 120.5° | 119.9° |
| C1 | C | C8 | 119.0° | 120.2° |
| C | C1 | H1 | 119.5° | 119.7° |
| C3 | C7 | C8 | 118.5° | 120.1° |
| C3 | C7 | C6 | 117.6° | 119.0° |
| C4 | C5 | C6 | 121.5° | 119.8° |
| C4 | C5 | H3 | 119.3° | 120.1° |
| N | C | C8 | 120.5° | 119.8° |
| C | N | H6 | 109.5° | 119.9° |
| C | N | H7 | 109.5° | 120.1° |
| C | C8 | C7 | 120.7° | 119.5° |
| C | C8 | H5 | 119.7° | 120.3° |
| C8 | C7 | C6 | 123.9° | 121.0° |
| C7 | C8 | H5 | 119.7° | 120.2° |
| C7 | C6 | C5 | 120.9° | 118.2° |
| C7 | C6 | H4 | 119.6° | 120.9° |
| C6 | C5 | H3 | 119.3° | 120.1° |
| C5 | C6 | H4 | 119.6° | 120.9° |
| H6 | N | H7 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | O | 178.0° | 180.0° |
| C2 | C1 | C | H1 | 180.0° | 179.8° |
| C1 | C2 | C3 | C7 | 0.1° | 0.0° |
| C2 | C1 | C | N | 179.2° | 179.7° |
| C2 | C1 | C | C8 | 0.1° | 0.0° |
| C2 | C3 | O | C7 | 177.9° | 180.0° |
| C2 | C3 | O | C4 | 176.5° | 180.0° |
| C3 | C2 | C1 | C | 0.7° | 0.0° |
| C2 | C3 | C7 | C8 | 1.3° | 0.0° |
| C2 | C3 | C7 | C6 | 175.9° | 180.0° |
| C3 | C2 | C1 | H1 | 179.3° | 179.8° |
| C3 | O | C4 | O1 | 178.0° | 180.0° |
| C3 | O | C4 | C5 | 0.6° | 0.0° |
| O | C3 | C7 | C8 | 179.2° | 180.0° |
| O | C3 | C7 | C6 | 1.9° | 0.0° |
| O | C3 | C2 | H2 | 2.0° | 0.0° |
| O | C4 | O1 | C5 | 178.4° | 180.0° |
| C4 | O | C3 | C7 | 1.5° | 0.0° |
| O | C4 | C5 | C6 | 2.2° | 0.0° |
| O | C4 | C5 | H3 | 177.8° | 180.0° |
| O1 | C4 | C5 | C6 | 176.2° | 180.0° |
| O1 | C4 | C5 | H3 | 3.8° | 0.0° |
| C1 | C | N | C8 | 179.1° | 179.7° |
| C1 | C | C8 | C7 | 1.1° | 0.0° |
| C | C1 | C2 | H2 | 179.4° | 180.0° |
| C1 | C | C8 | H5 | 178.8° | 180.0° |
| C1 | C | N | H6 | 180.0° | 0.1° |
| C1 | C | N | H7 | 60.0° | 180.0° |
| C3 | C7 | C8 | C | 1.8° | 0.0° |
| C3 | C7 | C8 | C6 | 177.1° | 180.0° |
| C3 | C7 | C6 | C5 | 0.3° | 0.1° |
| C7 | C3 | C2 | H2 | 179.9° | 180.0° |
| C3 | C7 | C6 | H4 | 179.7° | 180.0° |
| C3 | C7 | C8 | H5 | 178.1° | 180.0° |
| C4 | C5 | C6 | C7 | 1.8° | 0.1° |
| C4 | C5 | C6 | H3 | 180.0° | 180.0° |
| C4 | C5 | C6 | H4 | 178.2° | 180.0° |
| N | C | C8 | C7 | 178.0° | 179.7° |
| N | C | C1 | H1 | 0.7° | 0.1° |
| N | C | C8 | H5 | 2.1° | 0.3° |
| C | N | H6 | H7 | 120.0° | 179.9° |
| C | C8 | C7 | H5 | 180.0° | 180.0° |
| C | C8 | C7 | C6 | 175.2° | 180.0° |
| C8 | C | C1 | H1 | 179.8° | 179.8° |
| C8 | C | N | H6 | 0.9° | 179.8° |
| C8 | C | N | H7 | 121.0° | 0.4° |
| C8 | C7 | C6 | C5 | 177.4° | 180.0° |
| C8 | C7 | C6 | H4 | 2.6° | 0.0° |
| C7 | C6 | C5 | H4 | 180.0° | 179.9° |
| C7 | C6 | C5 | H3 | 178.2° | 179.9° |
| C6 | C7 | C8 | H5 | 4.8° | 0.0° |
| H1 | C1 | C2 | H2 | 0.6° | 0.2° |
| H3 | C5 | C6 | H4 | 1.8° | 0.0° |
