VSX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.51Å | 1.51Å | |
| CL | C4 | sing | 1.74Å | 1.68Å | |
| C3 | C4 | doub | 1.38Å | 1.42Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.36Å | Aromatic |
| C1 | O | doub | 1.21Å | 1.21Å | |
| C1 | N | sing | 1.35Å | 1.40Å | |
| C5 | C6 | doub | 1.38Å | 1.36Å | Aromatic |
| C2 | N | sing | 1.40Å | 1.38Å | |
| C2 | C7 | doub | 1.39Å | 1.46Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.36Å | Aromatic |
| C7 | N1 | sing | 1.40Å | 1.36Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| N | H6 | sing | 0.97Å | 1.00Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | O | 118.2° | 119.9° |
| C | C1 | N | 121.5° | 120.0° |
| C1 | C | H7 | 109.5° | 109.5° |
| C1 | C | H8 | 109.5° | 109.5° |
| C1 | C | H9 | 109.5° | 109.5° |
| CL | C4 | C3 | 123.6° | 119.9° |
| CL | C4 | C5 | 112.5° | 119.9° |
| C4 | C3 | C2 | 114.9° | 120.0° |
| C3 | C4 | C5 | 123.7° | 120.2° |
| C4 | C3 | H5 | 122.5° | 120.0° |
| C3 | C2 | N | 119.4° | 120.1° |
| C3 | C2 | C7 | 120.4° | 119.8° |
| C2 | C3 | H5 | 122.6° | 120.0° |
| C4 | C5 | C6 | 121.3° | 120.1° |
| C4 | C5 | H3 | 119.4° | 119.9° |
| O | C1 | N | 120.1° | 120.1° |
| C1 | N | C2 | 127.2° | 120.0° |
| C1 | N | H6 | 116.4° | 120.0° |
| C5 | C6 | C7 | 118.5° | 120.1° |
| C6 | C5 | H3 | 119.3° | 120.0° |
| C5 | C6 | H4 | 120.8° | 120.0° |
| N | C2 | C7 | 118.5° | 120.1° |
| C2 | N | H6 | 116.4° | 120.0° |
| C2 | C7 | C6 | 120.9° | 119.8° |
| C2 | C7 | N1 | 112.3° | 120.1° |
| C6 | C7 | N1 | 126.4° | 120.1° |
| C7 | C6 | H4 | 120.8° | 120.0° |
| C7 | N1 | H1 | 109.5° | 120.0° |
| C7 | N1 | H2 | 109.5° | 120.0° |
| H1 | N1 | H2 | 109.5° | 120.0° |
| H7 | C | H8 | 109.5° | 109.4° |
| H7 | C | H9 | 109.5° | 109.5° |
| H8 | C | H9 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | O | N | 174.3° | 179.9° |
| C | C1 | N | C2 | 8.9° | 174.5° |
| C | C1 | N | H6 | 171.1° | 5.5° |
| C1 | C | H7 | H8 | 120.0° | 120.0° |
| C1 | C | H7 | H9 | 120.0° | 120.0° |
| C1 | C | H8 | H9 | 120.0° | 120.0° |
| CL | C4 | C3 | C5 | 174.2° | 179.8° |
| CL | C4 | C3 | C2 | 167.9° | 180.0° |
| CL | C4 | C5 | C6 | 171.9° | 180.0° |
| CL | C4 | C5 | H3 | 8.1° | 0.0° |
| CL | C4 | C3 | H5 | 12.1° | 0.3° |
| C4 | C3 | C2 | H5 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 2.9° | 0.3° |
| C4 | C3 | C2 | N | 159.7° | 180.0° |
| C4 | C3 | C2 | C7 | 5.5° | 0.0° |
| C3 | C4 | C5 | H3 | 177.1° | 179.7° |
| C2 | C3 | C4 | C5 | 6.3° | 0.2° |
| C3 | C2 | N | C1 | 24.2° | 24.8° |
| C3 | C2 | N | C7 | 165.4° | 180.0° |
| C3 | C2 | C7 | C6 | 1.6° | 0.3° |
| C3 | C2 | C7 | N1 | 174.8° | 180.0° |
| C3 | C2 | N | H6 | 155.8° | 155.2° |
| C4 | C5 | C6 | H3 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 1.5° | 0.0° |
| C4 | C5 | C6 | H4 | 178.5° | 179.9° |
| C5 | C4 | C3 | H5 | 173.7° | 180.0° |
| O | C1 | N | C2 | 165.2° | 5.5° |
| O | C1 | N | H6 | 14.8° | 174.5° |
| O | C1 | C | H7 | 0.0° | 90.1° |
| O | C1 | C | H8 | 120.0° | 150.0° |
| O | C1 | C | H9 | 120.0° | 30.0° |
| C1 | N | C2 | H6 | 180.0° | 180.0° |
| C1 | N | C2 | C7 | 170.4° | 155.2° |
| N | C1 | C | H7 | 174.3° | 90.0° |
| N | C1 | C | H8 | 54.2° | 29.9° |
| N | C1 | C | H9 | 65.7° | 150.0° |
| C5 | C6 | C7 | C2 | 2.1° | 0.3° |
| C5 | C6 | C7 | H4 | 180.0° | 179.9° |
| C5 | C6 | C7 | N1 | 170.0° | 180.0° |
| N | C2 | C7 | C6 | 163.7° | 179.7° |
| N | C2 | C7 | N1 | 9.5° | 0.0° |
| N | C2 | C3 | H5 | 20.3° | 0.3° |
| C2 | C7 | C6 | N1 | 172.1° | 179.7° |
| C2 | C7 | N1 | H1 | 180.0° | 179.8° |
| C2 | C7 | N1 | H2 | 60.0° | 0.5° |
| C2 | C7 | C6 | H4 | 177.9° | 179.8° |
| C7 | C2 | C3 | H5 | 174.5° | 179.7° |
| C7 | C2 | N | H6 | 9.6° | 24.8° |
| C6 | C7 | N1 | H1 | 7.3° | 0.0° |
| C6 | C7 | N1 | H2 | 112.7° | 179.7° |
| C7 | C6 | C5 | H3 | 178.5° | 180.0° |
| C7 | N1 | H1 | H2 | 120.0° | 179.7° |
| N1 | C7 | C6 | H4 | 10.0° | 0.0° |
| H3 | C5 | C6 | H4 | 1.5° | 0.1° |
| H7 | C | H8 | H9 | 120.0° | 120.0° |
