36R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N8 | C4 | sing | 1.36Å | 1.37Å | Aromatic |
| N8 | C9 | doub | 1.31Å | 1.33Å | Aromatic |
| C5 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.40Å | 1.41Å | Aromatic |
| N11 | C9 | sing | 1.38Å | 1.37Å | |
| CL7 | C6 | sing | 1.74Å | 1.74Å | |
| C9 | O10 | sing | 1.34Å | 1.35Å | Aromatic |
| C6 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | O10 | sing | 1.35Å | 1.35Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C1 | H2 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| N11 | H4 | sing | 0.97Å | 1.00Å | |
| N11 | H5 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | N8 | C9 | 106.8° | 108.7° |
| N8 | C4 | C5 | 134.1° | 133.7° |
| N8 | C4 | C3 | 107.5° | 106.7° |
| N8 | C9 | N11 | 126.9° | 125.0° |
| N8 | C9 | O10 | 111.4° | 110.1° |
| C4 | C5 | C6 | 120.4° | 119.8° |
| C5 | C4 | C3 | 118.4° | 119.6° |
| C4 | C5 | H1 | 119.8° | 120.1° |
| C5 | C6 | CL7 | 119.3° | 119.8° |
| C5 | C6 | C1 | 120.7° | 120.3° |
| C6 | C5 | H1 | 119.8° | 120.1° |
| C4 | C3 | O10 | 106.4° | 106.3° |
| C4 | C3 | C2 | 120.8° | 119.9° |
| N11 | C9 | O10 | 121.7° | 124.9° |
| C9 | N11 | H4 | 109.5° | 119.9° |
| C9 | N11 | H5 | 109.5° | 120.0° |
| CL7 | C6 | C1 | 119.9° | 119.9° |
| C9 | O10 | C3 | 107.8° | 108.2° |
| C6 | C1 | C2 | 119.8° | 120.5° |
| C6 | C1 | H2 | 120.1° | 119.8° |
| O10 | C3 | C2 | 132.8° | 133.8° |
| C3 | C2 | C1 | 119.9° | 119.9° |
| C3 | C2 | H3 | 120.0° | 120.1° |
| C2 | C1 | H2 | 120.1° | 119.7° |
| C1 | C2 | H3 | 120.0° | 120.1° |
| H4 | N11 | H5 | 109.5° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N8 | C4 | C5 | C3 | 179.9° | 179.7° |
| N8 | C4 | C5 | C6 | 179.4° | 179.7° |
| C4 | N8 | C9 | N11 | 179.7° | 180.0° |
| C4 | N8 | C9 | O10 | 0.8° | 0.3° |
| N8 | C4 | C3 | O10 | 0.0° | 0.2° |
| N8 | C4 | C3 | C2 | 179.9° | 179.8° |
| N8 | C4 | C5 | H1 | 0.6° | 0.3° |
| C9 | N8 | C4 | C5 | 179.4° | 179.7° |
| C9 | N8 | C4 | C3 | 0.5° | 0.0° |
| N8 | C9 | N11 | O10 | 178.8° | 179.6° |
| N8 | C9 | O10 | C3 | 0.9° | 0.5° |
| N8 | C9 | N11 | H4 | 0.0° | 0.1° |
| N8 | C9 | N11 | H5 | 120.0° | 180.0° |
| C4 | C5 | C6 | H1 | 180.0° | 180.0° |
| C4 | C5 | C6 | CL7 | 179.2° | 180.0° |
| C4 | C5 | C6 | C1 | 0.6° | 0.0° |
| C5 | C4 | C3 | O10 | 179.9° | 180.0° |
| C5 | C4 | C3 | C2 | 0.0° | 0.0° |
| C6 | C5 | C4 | C3 | 0.4° | 0.0° |
| C5 | C6 | CL7 | C1 | 179.8° | 180.0° |
| C5 | C6 | C1 | C2 | 0.3° | 0.0° |
| C5 | C6 | C1 | H2 | 179.8° | 180.0° |
| C4 | C3 | O10 | C9 | 0.5° | 0.4° |
| C4 | C3 | O10 | C2 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.4° | 0.0° |
| C3 | C4 | C5 | H1 | 179.6° | 180.0° |
| C4 | C3 | C2 | H3 | 179.6° | 180.0° |
| N11 | C9 | O10 | C3 | 179.9° | 179.9° |
| C9 | N11 | H4 | H5 | 120.0° | 179.9° |
| CL7 | C6 | C1 | C2 | 179.6° | 180.0° |
| CL7 | C6 | C5 | H1 | 0.8° | 0.1° |
| CL7 | C6 | C1 | H2 | 0.4° | 0.0° |
| C9 | O10 | C3 | C2 | 179.4° | 179.6° |
| O10 | C9 | N11 | H4 | 178.8° | 179.7° |
| O10 | C9 | N11 | H5 | 58.8° | 0.4° |
| C6 | C1 | C2 | C3 | 0.2° | 0.0° |
| C6 | C1 | C2 | H2 | 180.0° | 180.0° |
| C1 | C6 | C5 | H1 | 179.4° | 180.0° |
| C6 | C1 | C2 | H3 | 179.8° | 180.0° |
| O10 | C3 | C2 | C1 | 179.6° | 180.0° |
| O10 | C3 | C2 | H3 | 0.4° | 0.0° |
| C3 | C2 | C1 | H3 | 180.0° | 180.0° |
| C3 | C2 | C1 | H2 | 179.8° | 180.0° |
| H2 | C1 | C2 | H3 | 0.2° | 0.0° |
