4JO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.51Å | 1.50Å | |
| N | C1 | doub | 1.32Å | 1.34Å | Aromatic |
| N | C2 | sing | 1.32Å | 1.35Å | Aromatic |
| C1 | C5 | sing | 1.38Å | 1.42Å | Aromatic |
| N1 | C2 | sing | 1.39Å | 1.35Å | |
| C2 | C3 | doub | 1.39Å | 1.42Å | Aromatic |
| C5 | BR | sing | 1.89Å | 1.90Å | |
| C5 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| N1 | H6 | sing | 0.97Å | 1.00Å | |
| N1 | H7 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | N | 116.3° | 119.5° |
| C | C1 | C5 | 123.0° | 119.6° |
| C1 | C | H1 | 109.5° | 109.4° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | C | H3 | 109.5° | 109.5° |
| C1 | N | C2 | 119.4° | 121.6° |
| N | C1 | C5 | 120.8° | 120.8° |
| N | C2 | N1 | 116.8° | 119.7° |
| N | C2 | C3 | 122.1° | 120.6° |
| C1 | C5 | BR | 121.4° | 120.3° |
| C1 | C5 | C4 | 120.1° | 119.3° |
| N1 | C2 | C3 | 121.1° | 119.7° |
| C2 | N1 | H6 | 109.5° | 120.0° |
| C2 | N1 | H7 | 109.4° | 120.0° |
| C2 | C3 | C4 | 118.6° | 119.1° |
| C2 | C3 | H5 | 120.7° | 120.5° |
| BR | C5 | C4 | 118.5° | 120.4° |
| C5 | C4 | C3 | 119.0° | 118.5° |
| C5 | C4 | H4 | 120.5° | 120.7° |
| C3 | C4 | H4 | 120.5° | 120.8° |
| C4 | C3 | H5 | 120.7° | 120.4° |
| H1 | C | H2 | 109.4° | 109.5° |
| H1 | C | H3 | 109.5° | 109.4° |
| H2 | C | H3 | 109.4° | 109.5° |
| H6 | N1 | H7 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | N | C5 | 179.0° | 179.9° |
| C | C1 | N | C2 | 178.4° | 179.9° |
| C | C1 | C5 | BR | 3.9° | 0.1° |
| C | C1 | C5 | C4 | 178.1° | 179.8° |
| C1 | C | H1 | H2 | 120.0° | 120.0° |
| C1 | C | H1 | H3 | 120.0° | 119.9° |
| C1 | C | H2 | H3 | 120.0° | 120.1° |
| C1 | N | C2 | N1 | 179.2° | 180.0° |
| C1 | N | C2 | C3 | 0.2° | 0.3° |
| N | C1 | C5 | BR | 177.2° | 180.0° |
| N | C1 | C5 | C4 | 0.8° | 0.3° |
| N | C1 | C | H1 | 0.0° | 90.0° |
| N | C1 | C | H2 | 120.0° | 30.0° |
| N | C1 | C | H3 | 120.0° | 150.1° |
| C2 | N | C1 | C5 | 0.6° | 0.1° |
| N | C2 | N1 | C3 | 179.4° | 179.7° |
| N | C2 | C3 | C4 | 0.0° | 0.3° |
| N | C2 | C3 | H5 | 180.0° | 179.6° |
| N | C2 | N1 | H6 | 0.0° | 179.7° |
| N | C2 | N1 | H7 | 120.0° | 0.4° |
| C1 | C5 | BR | C4 | 178.1° | 179.7° |
| C1 | C5 | C4 | C3 | 0.6° | 0.3° |
| C5 | C1 | C | H1 | 179.0° | 90.0° |
| C5 | C1 | C | H2 | 59.0° | 150.0° |
| C5 | C1 | C | H3 | 61.0° | 29.9° |
| C1 | C5 | C4 | H4 | 179.4° | 179.7° |
| N1 | C2 | C3 | C4 | 179.3° | 180.0° |
| N1 | C2 | C3 | H5 | 0.6° | 0.1° |
| C2 | N1 | H6 | H7 | 120.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.2° | 0.0° |
| C2 | C3 | C4 | H5 | 180.0° | 179.9° |
| C2 | C3 | C4 | H4 | 179.8° | 179.9° |
| C3 | C2 | N1 | H6 | 179.3° | 0.1° |
| C3 | C2 | N1 | H7 | 60.6° | 180.0° |
| BR | C5 | C4 | C3 | 177.5° | 180.0° |
| BR | C5 | C4 | H4 | 2.5° | 0.1° |
| C5 | C4 | C3 | H4 | 180.0° | 180.0° |
| C5 | C4 | C3 | H5 | 179.8° | 179.9° |
| H1 | C | H2 | H3 | 120.0° | 120.0° |
| H4 | C4 | C3 | H5 | 0.2° | 0.0° |
