2IY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | N1 | sing | 1.40Å | 1.37Å | Aromatic |
| N | C1 | sing | 1.35Å | 1.39Å | Aromatic |
| N1 | C2 | doub | 1.31Å | 1.34Å | Aromatic |
| S | C1 | sing | 1.76Å | 1.75Å | |
| S | C | sing | 1.81Å | 1.80Å | |
| C1 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.47Å | 1.43Å | Aromatic |
| C2 | C5 | sing | 1.48Å | 1.48Å | |
| C3 | C4 | sing | 1.43Å | 1.43Å | |
| C10 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | N2 | trip | 1.14Å | 1.14Å | |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.37Å | Aromatic |
| C8 | CL | sing | 1.74Å | 1.74Å | |
| C9 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| N | H4 | sing | 0.97Å | 1.00Å | |
| C | H5 | sing | 1.09Å | 1.10Å | |
| C | H6 | sing | 1.09Å | 1.10Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | N | C1 | 112.6° | 109.6° |
| N | N1 | C2 | 105.3° | 109.4° |
| N1 | N | H4 | 123.7° | 125.2° |
| N | C1 | S | 123.5° | 126.2° |
| N | C1 | C3 | 104.9° | 107.5° |
| C1 | N | H4 | 123.7° | 125.1° |
| N1 | C2 | C3 | 110.7° | 107.2° |
| N1 | C2 | C5 | 121.1° | 126.4° |
| C1 | S | C | 103.6° | 100.0° |
| S | C1 | C3 | 131.6° | 126.3° |
| S | C | H5 | 109.5° | 109.5° |
| S | C | H6 | 109.5° | 109.5° |
| S | C | H7 | 109.5° | 109.5° |
| C1 | C3 | C2 | 106.5° | 106.2° |
| C1 | C3 | C4 | 122.8° | 126.8° |
| C3 | C2 | C5 | 128.1° | 126.4° |
| C2 | C3 | C4 | 130.7° | 126.9° |
| C2 | C5 | C10 | 121.7° | 120.1° |
| C2 | C5 | C6 | 119.6° | 120.1° |
| C3 | C4 | N2 | 178.0° | 180.0° |
| C5 | C10 | C9 | 120.6° | 119.9° |
| C10 | C5 | C6 | 118.7° | 119.8° |
| C5 | C10 | H8 | 119.7° | 120.0° |
| C10 | C9 | C8 | 119.2° | 120.1° |
| C10 | C9 | H1 | 120.4° | 119.9° |
| C9 | C10 | H8 | 119.7° | 120.1° |
| C5 | C6 | C7 | 121.0° | 119.9° |
| C5 | C6 | H2 | 119.5° | 120.1° |
| C9 | C8 | C7 | 121.2° | 120.2° |
| C9 | C8 | CL | 119.6° | 119.9° |
| C8 | C9 | H1 | 120.4° | 119.9° |
| C6 | C7 | C8 | 119.3° | 120.1° |
| C7 | C6 | H2 | 119.5° | 120.0° |
| C6 | C7 | H3 | 120.4° | 119.9° |
| C7 | C8 | CL | 119.1° | 119.9° |
| C8 | C7 | H3 | 120.4° | 119.9° |
| H5 | C | H6 | 109.5° | 109.4° |
| H5 | C | H7 | 109.4° | 109.4° |
| H6 | C | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | N | C1 | H4 | 180.0° | 179.6° |
| N1 | N | C1 | S | 177.5° | 180.0° |
| N1 | N | C1 | C3 | 0.6° | 0.2° |
| N | N1 | C2 | C3 | 0.0° | 0.4° |
| N | N1 | C2 | C5 | 179.0° | 179.8° |
| C1 | N | N1 | C2 | 0.3° | 0.4° |
| N | C1 | S | C3 | 177.5° | 179.8° |
| N | C1 | S | C | 123.6° | 0.0° |
| N | C1 | C3 | C2 | 0.5° | 0.0° |
| N | C1 | C3 | C4 | 179.5° | 180.0° |
| N1 | C2 | C3 | C1 | 0.4° | 0.3° |
| N1 | C2 | C3 | C5 | 178.9° | 179.8° |
| N1 | C2 | C3 | C4 | 179.6° | 179.7° |
| N1 | C2 | C5 | C10 | 12.9° | 144.4° |
| N1 | C2 | C5 | C6 | 168.7° | 35.2° |
| C2 | N1 | N | H4 | 179.6° | 180.0° |
| S | C1 | C3 | C2 | 177.3° | 179.7° |
| S | C1 | C3 | C4 | 2.7° | 0.3° |
| S | C1 | N | H4 | 2.5° | 0.4° |
| C1 | S | C | H5 | 180.0° | 180.0° |
| C1 | S | C | H6 | 60.0° | 60.0° |
| C1 | S | C | H7 | 60.0° | 60.0° |
| C | S | C1 | C3 | 54.0° | 179.7° |
| S | C | H5 | H6 | 120.0° | 120.0° |
| S | C | H5 | H7 | 120.0° | 120.0° |
| S | C | H6 | H7 | 120.0° | 120.0° |
| C1 | C3 | C2 | C4 | 180.0° | 180.0° |
| C1 | C3 | C2 | C5 | 178.5° | 180.0° |
| C1 | C3 | C4 | N2 | 11.0° | 142.1° |
| C3 | C1 | N | H4 | 179.4° | 179.8° |
| C3 | C2 | C5 | C10 | 166.0° | 35.3° |
| C3 | C2 | C5 | C6 | 12.4° | 145.0° |
| C2 | C3 | C4 | N2 | 169.0° | 37.9° |
| C5 | C2 | C3 | C4 | 1.5° | 0.0° |
| C2 | C5 | C10 | C6 | 178.4° | 179.6° |
| C2 | C5 | C10 | C9 | 178.6° | 179.7° |
| C2 | C5 | C6 | C7 | 178.4° | 180.0° |
| C2 | C5 | C6 | H2 | 1.6° | 0.1° |
| C2 | C5 | C10 | H8 | 1.4° | 0.4° |
| C5 | C10 | C9 | H8 | 180.0° | 180.0° |
| C5 | C10 | C9 | C8 | 0.0° | 0.0° |
| C10 | C5 | C6 | C7 | 0.0° | 0.3° |
| C5 | C10 | C9 | H1 | 180.0° | 179.7° |
| C10 | C5 | C6 | H2 | 180.0° | 179.8° |
| C9 | C10 | C5 | C6 | 0.2° | 0.0° |
| C10 | C9 | C8 | H1 | 180.0° | 179.7° |
| C10 | C9 | C8 | C7 | 0.5° | 0.2° |
| C10 | C9 | C8 | CL | 177.3° | 179.7° |
| C5 | C6 | C7 | H2 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.5° | 0.6° |
| C5 | C6 | C7 | H3 | 179.5° | 179.9° |
| C6 | C5 | C10 | H8 | 179.8° | 180.0° |
| C9 | C8 | C7 | C6 | 0.8° | 0.5° |
| C9 | C8 | C7 | CL | 177.8° | 179.9° |
| C9 | C8 | C7 | H3 | 179.2° | 180.0° |
| C8 | C9 | C10 | H8 | 180.0° | 180.0° |
| C6 | C7 | C8 | H3 | 180.0° | 179.5° |
| C6 | C7 | C8 | CL | 177.0° | 179.4° |
| C7 | C8 | C9 | H1 | 179.5° | 179.9° |
| C8 | C7 | C6 | H2 | 179.5° | 179.5° |
| CL | C8 | C9 | H1 | 2.7° | 0.0° |
| CL | C8 | C7 | H3 | 2.9° | 0.1° |
| H1 | C9 | C10 | H8 | 0.0° | 0.3° |
| H2 | C6 | C7 | H3 | 0.5° | 0.0° |
| H5 | C | H6 | H7 | 120.0° | 119.9° |
