9DY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C5 | doub | 1.37Å | 1.37Å | Aromatic |
| C3 | C6 | sing | 1.48Å | 1.48Å | |
| C3 | N2 | sing | 1.33Å | 1.37Å | Aromatic |
| C5 | S4 | sing | 1.72Å | 1.58Å | Aromatic |
| C6 | C11 | doub | 1.40Å | 1.39Å | Aromatic |
| C6 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| C8 | N7 | sing | 1.32Å | 1.38Å | Aromatic |
| C8 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | N7 | doub | 1.32Å | 1.37Å | Aromatic |
| S4 | N1 | sing | 1.56Å | 1.58Å | Aromatic |
| N1 | N2 | doub | 1.28Å | 1.27Å | Aromatic |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C3 | C6 | 125.7° | 123.9° |
| C5 | C3 | N2 | 111.1° | 112.1° |
| C3 | C5 | S4 | 106.8° | 104.1° |
| C3 | C5 | H2 | 126.6° | 128.0° |
| C6 | C3 | N2 | 123.0° | 124.0° |
| C3 | C6 | C11 | 119.3° | 120.9° |
| C3 | C6 | C10 | 121.5° | 120.9° |
| C3 | N2 | N1 | 114.6° | 118.2° |
| C5 | S4 | N1 | 98.0° | 96.0° |
| S4 | C5 | H2 | 126.6° | 127.9° |
| C11 | C6 | C10 | 119.2° | 118.2° |
| C6 | C11 | C9 | 121.0° | 119.0° |
| C6 | C11 | H4 | 119.5° | 120.5° |
| C6 | C10 | C8 | 119.4° | 119.0° |
| C6 | C10 | H6 | 120.3° | 120.5° |
| N7 | C8 | C10 | 121.2° | 120.9° |
| C8 | N7 | C9 | 119.5° | 122.0° |
| N7 | C8 | H3 | 119.4° | 119.5° |
| C10 | C8 | H3 | 119.4° | 119.6° |
| C8 | C10 | H6 | 120.3° | 120.5° |
| C11 | C9 | N7 | 119.7° | 120.9° |
| C9 | C11 | H4 | 119.5° | 120.4° |
| C11 | C9 | H5 | 120.1° | 119.6° |
| N7 | C9 | H5 | 120.2° | 119.5° |
| S4 | N1 | N2 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C3 | C6 | N2 | 175.3° | 179.7° |
| C3 | C5 | S4 | H2 | 180.0° | 179.9° |
| C5 | C3 | C6 | C11 | 176.5° | 180.0° |
| C5 | C3 | C6 | C10 | 4.1° | 0.2° |
| C3 | C5 | S4 | N1 | 1.7° | 0.0° |
| C5 | C3 | N2 | N1 | 0.6° | 0.5° |
| C6 | C3 | C5 | S4 | 174.8° | 180.0° |
| C3 | C6 | C11 | C10 | 179.5° | 179.8° |
| C3 | C6 | C10 | C8 | 179.3° | 179.7° |
| C3 | C6 | C11 | C9 | 180.0° | 180.0° |
| C6 | C3 | N2 | N1 | 176.4° | 179.7° |
| C6 | C3 | C5 | H2 | 5.2° | 0.1° |
| C3 | C6 | C11 | H4 | 0.0° | 0.0° |
| C3 | C6 | C10 | H6 | 0.6° | 0.0° |
| N2 | C3 | C5 | S4 | 0.9° | 0.2° |
| N2 | C3 | C6 | C11 | 1.2° | 0.3° |
| N2 | C3 | C6 | C10 | 179.3° | 180.0° |
| C3 | N2 | N1 | S4 | 1.8° | 0.5° |
| N2 | C3 | C5 | H2 | 179.1° | 179.7° |
| C5 | S4 | N1 | N2 | 2.1° | 0.3° |
| C11 | C6 | C10 | C8 | 0.1° | 0.5° |
| C6 | C11 | C9 | H4 | 180.0° | 180.0° |
| C6 | C11 | C9 | N7 | 0.8° | 0.1° |
| C6 | C11 | C9 | H5 | 179.2° | 180.0° |
| C11 | C6 | C10 | H6 | 179.9° | 179.8° |
| C6 | C10 | C8 | N7 | 0.4° | 0.5° |
| C6 | C10 | C8 | H6 | 180.0° | 179.7° |
| C10 | C6 | C11 | C9 | 0.5° | 0.2° |
| C6 | C10 | C8 | H3 | 179.6° | 179.7° |
| C10 | C6 | C11 | H4 | 179.5° | 179.8° |
| N7 | C8 | C10 | H3 | 180.0° | 179.8° |
| C8 | N7 | C9 | C11 | 0.5° | 0.1° |
| C8 | N7 | C9 | H5 | 179.5° | 180.0° |
| N7 | C8 | C10 | H6 | 179.6° | 179.8° |
| C10 | C8 | N7 | C9 | 0.1° | 0.2° |
| C11 | C9 | N7 | H5 | 180.0° | 180.0° |
| C9 | N7 | C8 | H3 | 179.9° | 180.0° |
| N7 | C9 | C11 | H4 | 179.2° | 180.0° |
| N1 | S4 | C5 | H2 | 178.3° | 180.0° |
| H3 | C8 | C10 | H6 | 0.4° | 0.0° |
| H4 | C11 | C9 | H5 | 0.8° | 0.0° |
