A1ISU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C3 | sing | 1.74Å | 1.85Å | |
| CL | C5 | sing | 1.74Å | 1.85Å | |
| C4 | C3 | doub | 1.38Å | 1.41Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | doub | 1.39Å | 1.36Å | Aromatic |
| C | C1 | sing | 1.39Å | 1.36Å | Aromatic |
| C1 | N | sing | 1.40Å | 1.35Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| N | H3 | sing | 0.97Å | 1.00Å | |
| N | H4 | sing | 0.97Å | 1.00Å | |
| C | H5 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C3 | C4 | 125.2° | 119.9° |
| CL1 | C3 | C2 | 118.2° | 120.0° |
| CL | C5 | C4 | 125.0° | 119.9° |
| CL | C5 | C | 118.4° | 120.0° |
| C3 | C4 | C5 | 121.9° | 120.1° |
| C4 | C3 | C2 | 116.5° | 120.1° |
| C3 | C4 | H2 | 119.1° | 120.0° |
| C4 | C5 | C | 116.5° | 120.1° |
| C5 | C4 | H2 | 119.1° | 120.0° |
| C3 | C2 | C1 | 123.4° | 119.9° |
| C3 | C2 | H1 | 118.3° | 120.0° |
| C5 | C | C1 | 123.5° | 119.9° |
| C5 | C | H5 | 118.3° | 120.0° |
| C2 | C1 | C | 118.2° | 119.9° |
| C2 | C1 | N | 120.9° | 120.0° |
| C1 | C2 | H1 | 118.3° | 120.1° |
| C | C1 | N | 120.8° | 120.0° |
| C1 | C | H5 | 118.2° | 120.1° |
| C1 | N | H3 | 109.5° | 120.0° |
| C1 | N | H4 | 109.5° | 120.0° |
| H3 | N | H4 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C3 | C4 | C2 | 176.9° | 180.0° |
| CL1 | C3 | C4 | C5 | 177.0° | 180.0° |
| CL1 | C3 | C2 | C1 | 177.3° | 180.0° |
| CL1 | C3 | C2 | H1 | 2.7° | 0.1° |
| CL1 | C3 | C4 | H2 | 3.0° | 0.1° |
| CL | C5 | C4 | C3 | 177.0° | 179.9° |
| CL | C5 | C4 | C | 176.9° | 179.7° |
| CL | C5 | C | C1 | 177.3° | 179.8° |
| CL | C5 | C4 | H2 | 2.9° | 0.0° |
| CL | C5 | C | H5 | 2.7° | 0.3° |
| C3 | C4 | C5 | H2 | 180.0° | 179.9° |
| C3 | C4 | C5 | C | 0.1° | 0.2° |
| C4 | C3 | C2 | C1 | 0.2° | 0.0° |
| C4 | C3 | C2 | H1 | 179.9° | 180.0° |
| C5 | C4 | C3 | C2 | 0.1° | 0.0° |
| C4 | C5 | C | C1 | 0.2° | 0.5° |
| C4 | C5 | C | H5 | 179.8° | 180.0° |
| C3 | C2 | C1 | H1 | 180.0° | 180.0° |
| C3 | C2 | C1 | C | 0.1° | 0.3° |
| C3 | C2 | C1 | N | 179.9° | 180.0° |
| C2 | C3 | C4 | H2 | 180.0° | 179.9° |
| C5 | C | C1 | C2 | 0.1° | 0.5° |
| C5 | C | C1 | H5 | 180.0° | 179.5° |
| C5 | C | C1 | N | 179.9° | 179.8° |
| C | C5 | C4 | H2 | 179.9° | 179.7° |
| C2 | C1 | C | N | 180.0° | 179.7° |
| C2 | C1 | N | H3 | 180.0° | 0.0° |
| C2 | C1 | N | H4 | 60.0° | 180.0° |
| C2 | C1 | C | H5 | 179.9° | 180.0° |
| C | C1 | C2 | H1 | 179.9° | 179.7° |
| C | C1 | N | H3 | 0.0° | 179.8° |
| C | C1 | N | H4 | 120.0° | 0.2° |
| N | C1 | C2 | H1 | 0.1° | 0.0° |
| C1 | N | H3 | H4 | 120.0° | 180.0° |
| N | C1 | C | H5 | 0.1° | 0.2° |
