UWR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C7 | trip | 1.14Å | 1.14Å | |
| CL | C4 | sing | 1.74Å | 1.74Å | |
| C7 | C6 | sing | 1.47Å | 1.49Å | |
| C4 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.37Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C6 | sing | 1.51Å | 1.52Å | |
| C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | N1 | sing | 1.47Å | 1.46Å | |
| C | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| N1 | H2 | sing | 1.01Å | 1.00Å | |
| C1 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | H7 | sing | 1.08Å | 1.08Å | |
| C | H8 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C7 | C6 | 177.6° | 179.9° |
| CL | C4 | C3 | 119.1° | 120.0° |
| CL | C4 | C5 | 119.0° | 120.0° |
| C7 | C6 | C2 | 109.2° | 109.5° |
| C7 | C6 | N1 | 105.6° | 109.5° |
| C7 | C6 | H6 | 110.0° | 109.5° |
| C3 | C4 | C5 | 121.8° | 120.0° |
| C4 | C3 | C2 | 119.6° | 120.0° |
| C4 | C3 | H7 | 120.2° | 120.0° |
| C4 | C5 | C | 118.7° | 120.0° |
| C4 | C5 | H5 | 120.7° | 120.0° |
| C3 | C2 | C6 | 120.8° | 120.0° |
| C3 | C2 | C1 | 118.7° | 120.0° |
| C2 | C3 | H7 | 120.2° | 120.0° |
| C5 | C | C1 | 120.4° | 120.0° |
| C | C5 | H5 | 120.6° | 120.0° |
| C5 | C | H8 | 119.8° | 120.0° |
| C6 | C2 | C1 | 120.4° | 120.0° |
| C2 | C6 | N1 | 112.0° | 109.5° |
| C2 | C6 | H6 | 109.6° | 109.4° |
| C2 | C1 | C | 120.8° | 120.0° |
| C2 | C1 | H4 | 119.6° | 120.0° |
| C6 | N1 | H1 | 109.5° | 111.0° |
| C6 | N1 | H2 | 109.5° | 111.0° |
| N1 | C6 | H6 | 110.4° | 109.5° |
| C | C1 | H4 | 119.6° | 120.0° |
| C1 | C | H8 | 119.8° | 119.9° |
| H1 | N1 | H2 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C7 | C6 | C2 | 172.4° | 61.0° |
| N | C7 | C6 | N1 | 51.8° | 59.1° |
| N | C7 | C6 | H6 | 67.3° | 179.1° |
| CL | C4 | C3 | C5 | 176.9° | 179.7° |
| CL | C4 | C3 | C2 | 174.6° | 179.9° |
| CL | C4 | C5 | C | 174.5° | 180.0° |
| CL | C4 | C5 | H5 | 5.5° | 0.1° |
| CL | C4 | C3 | H7 | 5.4° | 0.2° |
| C7 | C6 | C2 | C3 | 93.1° | 100.0° |
| C7 | C6 | C2 | N1 | 116.6° | 120.1° |
| C7 | C6 | C2 | H6 | 120.6° | 120.0° |
| C7 | C6 | C2 | C1 | 89.3° | 80.1° |
| C7 | C6 | N1 | H6 | 118.9° | 120.0° |
| C7 | C6 | N1 | H1 | 180.0° | 60.1° |
| C7 | C6 | N1 | H2 | 60.0° | 63.9° |
| C4 | C3 | C2 | H7 | 180.0° | 179.9° |
| C3 | C4 | C5 | C | 2.4° | 0.3° |
| C4 | C3 | C2 | C6 | 177.5° | 180.0° |
| C4 | C3 | C2 | C1 | 0.1° | 0.1° |
| C3 | C4 | C5 | H5 | 177.6° | 179.8° |
| C5 | C4 | C3 | C2 | 2.3° | 0.2° |
| C4 | C5 | C | H5 | 180.0° | 179.9° |
| C4 | C5 | C | C1 | 0.2° | 0.1° |
| C5 | C4 | C3 | H7 | 177.7° | 179.9° |
| C4 | C5 | C | H8 | 179.7° | 180.0° |
| C3 | C2 | C6 | C1 | 177.6° | 180.0° |
| C3 | C2 | C6 | N1 | 23.5° | 139.9° |
| C3 | C2 | C1 | C | 2.0° | 0.4° |
| C3 | C2 | C1 | H4 | 178.0° | 180.0° |
| C3 | C2 | C6 | H6 | 146.3° | 20.0° |
| C5 | C | C1 | C2 | 1.9° | 0.3° |
| C5 | C | C1 | H8 | 180.0° | 180.0° |
| C5 | C | C1 | H4 | 178.0° | 179.9° |
| C2 | C6 | N1 | H6 | 122.4° | 119.9° |
| C6 | C2 | C1 | C | 179.6° | 179.7° |
| C2 | C6 | N1 | H1 | 61.2° | 60.0° |
| C2 | C6 | N1 | H2 | 58.8° | 176.1° |
| C6 | C2 | C1 | H4 | 0.4° | 0.1° |
| C6 | C2 | C3 | H7 | 2.5° | 0.2° |
| C1 | C2 | C6 | N1 | 154.1° | 40.0° |
| C2 | C1 | C | H4 | 180.0° | 179.6° |
| C1 | C2 | C6 | H6 | 31.3° | 160.0° |
| C1 | C2 | C3 | H7 | 179.9° | 179.8° |
| C2 | C1 | C | H8 | 178.1° | 179.7° |
| C6 | N1 | H1 | H2 | 120.0° | 123.9° |
| C1 | C | C5 | H5 | 179.8° | 180.0° |
| H1 | N1 | C6 | H6 | 61.1° | 179.9° |
| H2 | N1 | C6 | H6 | 178.9° | 56.1° |
| H4 | C1 | C | H8 | 1.9° | 0.1° |
| H5 | C5 | C | H8 | 0.3° | 0.1° |
