4JH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C | sing | 1.47Å | 1.45Å | |
| C | C1 | sing | 1.51Å | 1.51Å | |
| C6 | C1 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| BR | C5 | sing | 1.89Å | 1.90Å | |
| C5 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C | H5 | sing | 1.09Å | 1.10Å | |
| C | H6 | sing | 1.09Å | 1.10Å | |
| N | H7 | sing | 1.01Å | 1.00Å | |
| N | H8 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | C1 | 114.0° | 109.5° |
| N | C | H5 | 108.3° | 109.5° |
| N | C | H6 | 108.3° | 109.5° |
| C | N | H7 | 109.5° | 111.0° |
| C | N | H8 | 109.5° | 111.1° |
| C | C1 | C6 | 124.8° | 120.0° |
| C | C1 | C2 | 116.1° | 120.0° |
| C1 | C | H5 | 108.3° | 109.4° |
| C1 | C | H6 | 108.4° | 109.5° |
| C1 | C6 | C5 | 119.3° | 120.0° |
| C6 | C1 | C2 | 119.0° | 120.0° |
| C1 | C6 | H4 | 120.3° | 120.1° |
| C6 | C5 | BR | 119.2° | 120.0° |
| C6 | C5 | C4 | 121.9° | 120.0° |
| C5 | C6 | H4 | 120.4° | 120.0° |
| C1 | C2 | C3 | 120.8° | 120.1° |
| C1 | C2 | H1 | 119.6° | 120.0° |
| BR | C5 | C4 | 118.9° | 120.0° |
| C5 | C4 | C3 | 118.5° | 120.0° |
| C5 | C4 | H3 | 120.8° | 120.0° |
| C2 | C3 | C4 | 120.5° | 120.0° |
| C3 | C2 | H1 | 119.6° | 119.9° |
| C2 | C3 | H2 | 119.7° | 120.1° |
| C4 | C3 | H2 | 119.7° | 119.9° |
| C3 | C4 | H3 | 120.7° | 120.0° |
| H5 | C | H6 | 109.5° | 109.4° |
| H7 | N | H8 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | C1 | H5 | 120.7° | 120.0° |
| N | C | C1 | H6 | 120.7° | 120.0° |
| N | C | C1 | C6 | 17.4° | 90.2° |
| N | C | C1 | C2 | 165.0° | 90.0° |
| N | C | H5 | H6 | 117.9° | 119.9° |
| C | N | H7 | H8 | 120.0° | 124.0° |
| C | C1 | C6 | C2 | 177.5° | 179.8° |
| C | C1 | C6 | C5 | 177.3° | 179.8° |
| C | C1 | C2 | C3 | 177.3° | 179.8° |
| C | C1 | C2 | H1 | 2.7° | 0.3° |
| C | C1 | C6 | H4 | 2.7° | 0.2° |
| C1 | C | H5 | H6 | 118.0° | 120.0° |
| C1 | C | N | H7 | 180.0° | 56.0° |
| C1 | C | N | H8 | 60.0° | 180.0° |
| C1 | C6 | C5 | H4 | 180.0° | 180.0° |
| C1 | C6 | C5 | BR | 178.5° | 180.0° |
| C1 | C6 | C5 | C4 | 0.4° | 0.0° |
| C6 | C1 | C2 | C3 | 0.4° | 0.0° |
| C6 | C1 | C2 | H1 | 179.6° | 179.9° |
| C6 | C1 | C | H5 | 103.3° | 29.8° |
| C6 | C1 | C | H6 | 138.1° | 149.7° |
| C5 | C6 | C1 | C2 | 0.2° | 0.0° |
| C6 | C5 | BR | C4 | 178.9° | 180.0° |
| C6 | C5 | C4 | C3 | 0.7° | 0.0° |
| C6 | C5 | C4 | H3 | 179.3° | 180.0° |
| C1 | C2 | C3 | H1 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.7° | 0.0° |
| C1 | C2 | C3 | H2 | 179.3° | 180.0° |
| C2 | C1 | C6 | H4 | 179.8° | 180.0° |
| C2 | C1 | C | H5 | 74.3° | 150.0° |
| C2 | C1 | C | H6 | 44.4° | 30.1° |
| BR | C5 | C4 | C3 | 178.2° | 180.0° |
| BR | C5 | C4 | H3 | 1.9° | 0.0° |
| BR | C5 | C6 | H4 | 1.5° | 0.0° |
| C5 | C4 | C3 | C2 | 0.8° | 0.0° |
| C5 | C4 | C3 | H3 | 180.0° | 180.0° |
| C5 | C4 | C3 | H2 | 179.2° | 180.0° |
| C4 | C5 | C6 | H4 | 179.6° | 180.0° |
| C2 | C3 | C4 | H2 | 180.0° | 180.0° |
| C2 | C3 | C4 | H3 | 179.1° | 180.0° |
| C4 | C3 | C2 | H1 | 179.3° | 179.9° |
| H1 | C2 | C3 | H2 | 0.7° | 0.1° |
| H2 | C3 | C4 | H3 | 0.9° | 0.0° |
| H5 | C | N | H7 | 59.3° | 64.0° |
| H5 | C | N | H8 | 60.7° | 60.0° |
| H6 | C | N | H7 | 59.3° | 176.1° |
| H6 | C | N | H8 | 179.3° | 60.0° |
