11S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N7 | C8 | sing | 1.37Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.34Å | 1.39Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | C5 | sing | 1.47Å | 1.43Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C6 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | C3 | sing | 1.39Å | 1.38Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | C3 | doub | 1.37Å | 1.40Å | Aromatic |
| C3 | CL10 | sing | 1.74Å | 1.80Å | |
| C5 | C4 | sing | 1.40Å | 1.41Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | C5 | doub | 1.41Å | 1.39Å | Aromatic |
| N7 | C6 | sing | 1.38Å | 1.37Å | Aromatic |
| N7 | HN7 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N7 | C8 | C9 | 106.7° | 109.9° |
| N7 | C8 | H8 | 126.6° | 125.0° |
| C8 | N7 | C6 | 111.6° | 109.9° |
| C8 | N7 | HN7 | 124.2° | 125.1° |
| C9 | C8 | H8 | 126.6° | 125.1° |
| C8 | C9 | C5 | 107.0° | 107.0° |
| C8 | C9 | H9 | 126.5° | 126.5° |
| C5 | C9 | H9 | 126.5° | 126.5° |
| C9 | C5 | C4 | 130.6° | 134.0° |
| C9 | C5 | C6 | 108.5° | 106.0° |
| C6 | C1 | C2 | 118.2° | 119.8° |
| C6 | C1 | H1 | 120.9° | 120.1° |
| C1 | C6 | C5 | 120.6° | 119.3° |
| C1 | C6 | N7 | 133.1° | 133.5° |
| C2 | C1 | H1 | 120.9° | 120.1° |
| C1 | C2 | C3 | 121.9° | 120.7° |
| C1 | C2 | H2 | 119.0° | 119.7° |
| C3 | C2 | H2 | 119.1° | 119.6° |
| C2 | C3 | C4 | 120.7° | 120.5° |
| C2 | C3 | CL10 | 111.7° | 119.8° |
| C4 | C3 | CL10 | 127.6° | 119.8° |
| C3 | C4 | C5 | 117.6° | 119.7° |
| C3 | C4 | H4 | 121.2° | 120.1° |
| C5 | C4 | H4 | 121.2° | 120.2° |
| C4 | C5 | C6 | 120.9° | 120.0° |
| C5 | C6 | N7 | 106.3° | 107.2° |
| C6 | N7 | HN7 | 124.2° | 125.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N7 | C8 | C9 | H8 | 180.0° | 179.8° |
| N7 | C8 | C9 | C5 | 0.1° | 0.2° |
| N7 | C8 | C9 | H9 | 179.9° | 179.7° |
| C8 | N7 | C6 | C1 | 179.1° | 179.9° |
| C8 | N7 | C6 | C5 | 0.3° | 0.4° |
| C8 | N7 | C6 | HN7 | 180.0° | 179.6° |
| C8 | C9 | C5 | H9 | 180.0° | 179.9° |
| C8 | C9 | C5 | C4 | 179.6° | 179.9° |
| C8 | C9 | C5 | C6 | 0.1° | 0.0° |
| C9 | C8 | N7 | C6 | 0.2° | 0.4° |
| C9 | C8 | N7 | HN7 | 179.8° | 179.9° |
| H8 | C8 | C9 | C5 | 179.9° | 180.0° |
| H8 | C8 | C9 | H9 | 0.1° | 0.1° |
| H8 | C8 | N7 | C6 | 179.8° | 179.8° |
| H8 | C8 | N7 | HN7 | 0.2° | 0.3° |
| C9 | C5 | C6 | C1 | 179.3° | 180.0° |
| C9 | C5 | C4 | C3 | 178.7° | 180.0° |
| C9 | C5 | C4 | C6 | 179.5° | 179.9° |
| C9 | C5 | C4 | H4 | 1.3° | 0.1° |
| C9 | C5 | C6 | N7 | 0.2° | 0.2° |
| H9 | C9 | C5 | C4 | 0.4° | 0.0° |
| H9 | C9 | C5 | C6 | 179.9° | 179.9° |
| C6 | C1 | C2 | H1 | 180.0° | 179.9° |
| C6 | C1 | C2 | C3 | 0.0° | 0.0° |
| C6 | C1 | C2 | H2 | 180.0° | 180.0° |
| C1 | C6 | C5 | C4 | 0.3° | 0.0° |
| C1 | C6 | C5 | N7 | 179.5° | 179.8° |
| C1 | C6 | N7 | HN7 | 0.9° | 0.3° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.5° | 0.0° |
| C1 | C2 | C3 | CL10 | 179.4° | 180.0° |
| C2 | C1 | C6 | C5 | 0.1° | 0.0° |
| C2 | C1 | C6 | N7 | 179.2° | 179.7° |
| H1 | C1 | C2 | C3 | 180.0° | 180.0° |
| H1 | C1 | C2 | H2 | 0.1° | 0.1° |
| H1 | C1 | C6 | C5 | 179.9° | 179.9° |
| H1 | C1 | C6 | N7 | 0.8° | 0.3° |
| C2 | C3 | C4 | CL10 | 178.7° | 180.0° |
| C2 | C3 | C4 | C5 | 0.9° | 0.0° |
| C2 | C3 | C4 | H4 | 179.1° | 180.0° |
| H2 | C2 | C3 | C4 | 179.5° | 180.0° |
| H2 | C2 | C3 | CL10 | 0.6° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.8° | 0.0° |
| CL10 | C3 | C4 | C5 | 179.6° | 180.0° |
| CL10 | C3 | C4 | H4 | 0.4° | 0.0° |
| C4 | C5 | C6 | N7 | 179.8° | 179.7° |
| H4 | C4 | C5 | C6 | 179.2° | 180.0° |
| C5 | C6 | N7 | HN7 | 179.7° | 179.9° |
