2D0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N10 | C8 | sing | 1.38Å | 1.34Å | |
| S9 | C8 | sing | 1.76Å | 1.76Å | Aromatic |
| S9 | C2 | sing | 1.76Å | 1.76Å | Aromatic |
| C8 | N7 | doub | 1.29Å | 1.27Å | Aromatic |
| N7 | C1 | sing | 1.35Å | 1.33Å | Aromatic |
| C2 | C4 | doub | 1.39Å | 1.32Å | Aromatic |
| C2 | C1 | sing | 1.40Å | 1.49Å | Aromatic |
| C4 | C6 | sing | 1.38Å | 1.49Å | Aromatic |
| C1 | C3 | doub | 1.41Å | 1.32Å | Aromatic |
| C3 | C5 | sing | 1.37Å | 1.49Å | Aromatic |
| C3 | CL1 | sing | 1.74Å | 1.74Å | |
| C6 | C5 | doub | 1.39Å | 1.32Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| N10 | H4 | sing | 0.97Å | 1.00Å | |
| N10 | H5 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N10 | C8 | S9 | 124.3° | 124.8° |
| N10 | C8 | N7 | 134.2° | 124.8° |
| C8 | N10 | H4 | 109.5° | 119.9° |
| C8 | N10 | H5 | 109.5° | 120.0° |
| C8 | S9 | C2 | 99.6° | 90.4° |
| S9 | C8 | N7 | 101.5° | 110.4° |
| S9 | C2 | C4 | 134.7° | 131.2° |
| S9 | C2 | C1 | 99.6° | 108.4° |
| C8 | N7 | C1 | 125.9° | 117.9° |
| N7 | C1 | C2 | 113.3° | 112.9° |
| N7 | C1 | C3 | 128.1° | 128.7° |
| C4 | C2 | C1 | 125.6° | 120.4° |
| C2 | C4 | C6 | 115.5° | 120.3° |
| C2 | C4 | H1 | 122.2° | 119.9° |
| C2 | C1 | C3 | 118.6° | 118.4° |
| C4 | C6 | C5 | 119.0° | 119.9° |
| C6 | C4 | H1 | 122.2° | 119.8° |
| C4 | C6 | H3 | 120.5° | 120.0° |
| C1 | C3 | C5 | 116.6° | 120.4° |
| C1 | C3 | CL1 | 119.9° | 119.8° |
| C5 | C3 | CL1 | 123.4° | 119.8° |
| C3 | C5 | C6 | 124.6° | 120.6° |
| C3 | C5 | H2 | 117.7° | 119.7° |
| C6 | C5 | H2 | 117.7° | 119.7° |
| C5 | C6 | H3 | 120.5° | 120.0° |
| H4 | N10 | H5 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N10 | C8 | S9 | N7 | 178.1° | 179.8° |
| N10 | C8 | S9 | C2 | 179.1° | 179.9° |
| N10 | C8 | N7 | C1 | 180.0° | 180.0° |
| C8 | N10 | H4 | H5 | 120.0° | 180.0° |
| S9 | C8 | N7 | C1 | 2.2° | 0.2° |
| C8 | S9 | C2 | C4 | 179.5° | 179.9° |
| C8 | S9 | C2 | C1 | 2.6° | 0.1° |
| S9 | C8 | N10 | H4 | 0.0° | 179.8° |
| S9 | C8 | N10 | H5 | 120.0° | 0.2° |
| C2 | S9 | C8 | N7 | 2.8° | 0.0° |
| S9 | C2 | C1 | N7 | 1.8° | 0.2° |
| S9 | C2 | C4 | C1 | 177.5° | 180.0° |
| S9 | C2 | C4 | C6 | 177.3° | 180.0° |
| S9 | C2 | C1 | C3 | 177.9° | 180.0° |
| S9 | C2 | C4 | H1 | 2.7° | 0.0° |
| C8 | N7 | C1 | C2 | 0.3° | 0.3° |
| C8 | N7 | C1 | C3 | 179.9° | 180.0° |
| N7 | C8 | N10 | H4 | 177.4° | 0.0° |
| N7 | C8 | N10 | H5 | 57.4° | 180.0° |
| N7 | C1 | C2 | C4 | 180.0° | 179.7° |
| N7 | C1 | C2 | C3 | 179.7° | 179.7° |
| N7 | C1 | C3 | C5 | 179.8° | 179.7° |
| N7 | C1 | C3 | CL1 | 0.2° | 0.3° |
| C2 | C4 | C6 | H1 | 180.0° | 180.0° |
| C4 | C2 | C1 | C3 | 0.3° | 0.0° |
| C2 | C4 | C6 | C5 | 0.0° | 0.0° |
| C2 | C4 | C6 | H3 | 179.9° | 180.0° |
| C1 | C2 | C4 | C6 | 0.2° | 0.0° |
| C2 | C1 | C3 | C5 | 0.2° | 0.0° |
| C2 | C1 | C3 | CL1 | 179.9° | 180.0° |
| C1 | C2 | C4 | H1 | 179.8° | 180.0° |
| C4 | C6 | C5 | C3 | 0.1° | 0.0° |
| C4 | C6 | C5 | H3 | 180.0° | 180.0° |
| C4 | C6 | C5 | H2 | 179.9° | 180.0° |
| C1 | C3 | C5 | CL1 | 179.9° | 180.0° |
| C1 | C3 | C5 | C6 | 0.0° | 0.0° |
| C1 | C3 | C5 | H2 | 180.0° | 180.0° |
| C3 | C5 | C6 | H2 | 180.0° | 180.0° |
| C3 | C5 | C6 | H3 | 179.9° | 180.0° |
| CL1 | C3 | C5 | C6 | 179.9° | 180.0° |
| CL1 | C3 | C5 | H2 | 0.1° | 0.0° |
| C5 | C6 | C4 | H1 | 180.0° | 180.0° |
| H1 | C4 | C6 | H3 | 0.0° | 0.0° |
| H2 | C5 | C6 | H3 | 0.1° | 0.0° |
