4JJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C5 | sing | 1.40Å | 1.37Å | |
| C5 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | C | sing | 1.40Å | 1.43Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| N | C | sing | 1.40Å | 1.37Å | |
| C | C1 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | CL | sing | 1.74Å | 1.73Å | |
| C3 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| N1 | H5 | sing | 0.97Å | 1.00Å | |
| 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) |
| N1 | C5 | C4 | 120.7° | 120.1° |
| N1 | C5 | C | 120.1° | 120.1° |
| C5 | N1 | H4 | 109.5° | 120.1° |
| C5 | N1 | H5 | 109.5° | 120.0° |
| C4 | C5 | C | 119.2° | 119.8° |
| C5 | C4 | C3 | 119.8° | 120.0° |
| C5 | C4 | H3 | 120.0° | 120.0° |
| C5 | C | N | 120.3° | 120.0° |
| C5 | C | C1 | 118.7° | 119.9° |
| C4 | C3 | CL | 119.0° | 120.0° |
| C4 | C3 | C2 | 121.8° | 120.2° |
| C3 | C4 | H3 | 120.1° | 120.0° |
| N | C | C1 | 121.1° | 120.1° |
| C | N | H6 | 109.5° | 120.0° |
| C | N | H7 | 109.5° | 120.0° |
| C | C1 | C2 | 121.3° | 120.0° |
| C | C1 | H1 | 119.3° | 120.1° |
| CL | C3 | C2 | 119.2° | 119.9° |
| C3 | C2 | C1 | 119.2° | 120.2° |
| C3 | C2 | H2 | 120.4° | 119.9° |
| C2 | C1 | H1 | 119.4° | 119.9° |
| C1 | C2 | H2 | 120.4° | 119.9° |
| H4 | N1 | H5 | 109.5° | 119.9° |
| H6 | N | H7 | 109.4° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C5 | C4 | C | 178.8° | 179.8° |
| N1 | C5 | C4 | C3 | 178.8° | 180.0° |
| N1 | C5 | C | N | 0.5° | 0.2° |
| N1 | C5 | C | C1 | 179.2° | 179.7° |
| N1 | C5 | C4 | H3 | 1.1° | 0.0° |
| C5 | N1 | H4 | H5 | 120.0° | 180.0° |
| C5 | C4 | C3 | H3 | 180.0° | 180.0° |
| C4 | C5 | C | N | 178.4° | 180.0° |
| C4 | C5 | C | C1 | 0.3° | 0.5° |
| C5 | C4 | C3 | CL | 178.5° | 180.0° |
| C5 | C4 | C3 | C2 | 0.5° | 0.0° |
| C4 | C5 | N1 | H4 | 180.0° | 0.0° |
| C4 | C5 | N1 | H5 | 60.0° | 180.0° |
| C | C5 | C4 | C3 | 0.0° | 0.2° |
| C5 | C | N | C1 | 178.7° | 179.5° |
| C5 | C | C1 | C2 | 0.2° | 0.5° |
| C5 | C | C1 | H1 | 179.8° | 179.8° |
| C | C5 | C4 | H3 | 180.0° | 179.8° |
| C | C5 | N1 | H4 | 1.2° | 179.7° |
| C | C5 | N1 | H5 | 118.8° | 0.3° |
| C5 | C | N | H6 | 180.0° | 0.0° |
| C5 | C | N | H7 | 60.0° | 180.0° |
| C4 | C3 | CL | C2 | 179.0° | 179.9° |
| C4 | C3 | C2 | C1 | 0.7° | 0.0° |
| C4 | C3 | C2 | H2 | 179.3° | 180.0° |
| N | C | C1 | C2 | 178.5° | 180.0° |
| N | C | C1 | H1 | 1.4° | 0.3° |
| C | N | H6 | H7 | 120.0° | 180.0° |
| C | C1 | C2 | C3 | 0.3° | 0.2° |
| C | C1 | C2 | H1 | 180.0° | 179.7° |
| C | C1 | C2 | H2 | 179.7° | 179.7° |
| C1 | C | N | H6 | 1.3° | 179.4° |
| C1 | C | N | H7 | 118.7° | 0.5° |
| CL | C3 | C2 | C1 | 178.3° | 180.0° |
| CL | C3 | C2 | H2 | 1.7° | 0.1° |
| CL | C3 | C4 | H3 | 1.5° | 0.0° |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C3 | C2 | C1 | H1 | 179.7° | 179.9° |
| C2 | C3 | C4 | H3 | 179.5° | 179.9° |
| H1 | C1 | C2 | H2 | 0.3° | 0.0° |
