11X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.32Å | 1.35Å | Aromatic |
| N1 | C6 | sing | 1.32Å | 1.34Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C14 | doub | 1.39Å | 1.38Å | Aromatic |
| C9 | N8 | sing | 1.40Å | 1.35Å | |
| C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C3 | sing | 1.51Å | 1.51Å | |
| C7 | N8 | sing | 1.47Å | 1.46Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| N8 | HN8 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 120.6° | 121.7° |
| N1 | C2 | C3 | 121.0° | 120.8° |
| N1 | C2 | H2 | 119.5° | 119.6° |
| N1 | C6 | C5 | 120.2° | 120.7° |
| N1 | C6 | H6 | 119.9° | 119.6° |
| C11 | C10 | C9 | 120.4° | 120.0° |
| C10 | C11 | C12 | 118.9° | 120.0° |
| C11 | C10 | H10 | 119.8° | 120.0° |
| C10 | C11 | H11 | 120.6° | 120.0° |
| C10 | C9 | C14 | 120.7° | 119.8° |
| C10 | C9 | N8 | 120.0° | 120.1° |
| C9 | C10 | H10 | 119.8° | 120.1° |
| C11 | C12 | C13 | 121.1° | 120.2° |
| C12 | C11 | H11 | 120.6° | 119.9° |
| C11 | C12 | H12 | 119.4° | 120.0° |
| C14 | C9 | N8 | 119.3° | 120.1° |
| C9 | C14 | C13 | 119.3° | 119.9° |
| C9 | C14 | H14 | 120.4° | 120.0° |
| C9 | N8 | C7 | 119.6° | 120.0° |
| C9 | N8 | HN8 | 106.2° | 120.0° |
| C14 | C13 | C12 | 119.7° | 120.1° |
| C13 | C14 | H14 | 120.3° | 120.1° |
| C14 | C13 | H13 | 120.2° | 120.0° |
| C13 | C12 | H12 | 119.5° | 119.9° |
| C12 | C13 | H13 | 120.1° | 120.0° |
| C2 | C3 | C4 | 119.5° | 119.2° |
| C2 | C3 | C7 | 120.5° | 120.4° |
| C3 | C2 | H2 | 119.5° | 119.6° |
| C5 | C4 | C3 | 118.0° | 118.4° |
| C4 | C5 | C6 | 120.7° | 119.2° |
| C5 | C4 | H4 | 121.0° | 120.8° |
| C4 | C5 | H5 | 119.7° | 120.4° |
| C4 | C3 | C7 | 119.9° | 120.4° |
| C3 | C4 | H4 | 121.0° | 120.8° |
| C6 | C5 | H5 | 119.7° | 120.4° |
| C5 | C6 | H6 | 119.9° | 119.6° |
| C3 | C7 | N8 | 109.0° | 109.5° |
| C3 | C7 | H7 | 109.6° | 109.5° |
| C3 | C7 | H7A | 109.7° | 109.5° |
| N8 | C7 | H7 | 109.6° | 109.5° |
| N8 | C7 | H7A | 109.7° | 109.5° |
| C7 | N8 | HN8 | 106.2° | 120.0° |
| H7 | C7 | H7A | 109.1° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | C3 | H2 | 180.0° | 180.0° |
| N1 | C2 | C3 | C4 | 0.5° | 0.0° |
| C2 | N1 | C6 | C5 | 0.1° | 0.0° |
| N1 | C2 | C3 | C7 | 179.9° | 179.9° |
| C2 | N1 | C6 | H6 | 179.9° | 180.0° |
| C6 | N1 | C2 | C3 | 0.3° | 0.0° |
| N1 | C6 | C5 | C4 | 0.1° | 0.1° |
| N1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C6 | N1 | C2 | H2 | 179.7° | 180.0° |
| N1 | C6 | C5 | H5 | 179.9° | 179.9° |
| C11 | C10 | C9 | H10 | 180.0° | 179.8° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C11 | C10 | C9 | C14 | 0.6° | 0.0° |
| C11 | C10 | C9 | N8 | 179.9° | 180.0° |
| C10 | C11 | C12 | C13 | 0.6° | 0.0° |
| C10 | C11 | C12 | H12 | 179.4° | 180.0° |
| C9 | C10 | C11 | C12 | 0.1° | 0.0° |
| C10 | C9 | C14 | N8 | 179.3° | 180.0° |
| C10 | C9 | C14 | C13 | 0.9° | 0.0° |
| C10 | C9 | N8 | C7 | 164.4° | 180.0° |
| C9 | C10 | C11 | H11 | 179.9° | 180.0° |
| C10 | C9 | C14 | H14 | 179.1° | 180.0° |
| C10 | C9 | N8 | HN8 | 44.4° | 0.0° |
| C11 | C12 | C13 | C14 | 0.3° | 0.0° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C12 | C11 | C10 | H10 | 179.9° | 179.8° |
| C11 | C12 | C13 | H13 | 179.7° | 180.0° |
| C9 | C14 | C13 | H14 | 180.0° | 180.0° |
| C9 | C14 | C13 | C12 | 0.4° | 0.0° |
| C14 | C9 | N8 | C7 | 14.9° | 0.0° |
| C14 | C9 | C10 | H10 | 179.4° | 179.8° |
| C9 | C14 | C13 | H13 | 179.6° | 180.0° |
| C14 | C9 | N8 | HN8 | 134.9° | 180.0° |
| N8 | C9 | C14 | C13 | 179.8° | 180.0° |
| C9 | N8 | C7 | C3 | 118.9° | 180.0° |
| C9 | N8 | C7 | HN8 | 120.0° | 180.0° |
| N8 | C9 | C10 | H10 | 0.1° | 0.2° |
| N8 | C9 | C14 | H14 | 0.2° | 0.0° |
| C9 | N8 | C7 | H7 | 1.1° | 60.0° |
| C9 | N8 | C7 | H7A | 120.9° | 60.0° |
| C14 | C13 | C12 | H13 | 180.0° | 180.0° |
| C14 | C13 | C12 | H12 | 179.7° | 180.0° |
| C13 | C12 | C11 | H11 | 179.4° | 180.0° |
| C12 | C13 | C14 | H14 | 179.5° | 180.0° |
| C2 | C3 | C4 | C5 | 0.5° | 0.1° |
| C2 | C3 | C4 | C7 | 179.6° | 179.9° |
| C2 | C3 | C7 | N8 | 155.6° | 90.0° |
| C2 | C3 | C4 | H4 | 179.5° | 180.0° |
| C2 | C3 | C7 | H7 | 84.4° | 150.0° |
| C2 | C3 | C7 | H7A | 35.4° | 30.0° |
| C5 | C4 | C3 | H4 | 180.0° | 179.8° |
| C4 | C5 | C6 | H5 | 180.0° | 179.8° |
| C5 | C4 | C3 | C7 | 179.9° | 180.0° |
| C4 | C5 | C6 | H6 | 179.9° | 179.9° |
| C3 | C4 | C5 | C6 | 0.3° | 0.1° |
| C4 | C3 | C7 | N8 | 24.0° | 90.1° |
| C4 | C3 | C2 | H2 | 179.5° | 179.9° |
| C3 | C4 | C5 | H5 | 179.6° | 180.0° |
| C4 | C3 | C7 | H7 | 96.0° | 29.9° |
| C4 | C3 | C7 | H7A | 144.1° | 149.9° |
| C6 | C5 | C4 | H4 | 179.6° | 180.0° |
| C3 | C7 | N8 | H7 | 120.0° | 120.0° |
| C3 | C7 | N8 | H7A | 120.2° | 120.0° |
| C7 | C3 | C2 | H2 | 0.1° | 0.0° |
| C7 | C3 | C4 | H4 | 0.1° | 0.1° |
| C3 | C7 | H7 | H7A | 120.2° | 120.0° |
| C3 | C7 | N8 | HN8 | 1.1° | 0.0° |
| N8 | C7 | H7 | H7A | 120.1° | 120.0° |
| H10 | C10 | C11 | H11 | 0.1° | 0.2° |
| H11 | C11 | C12 | H12 | 0.6° | 0.0° |
| H14 | C14 | C13 | H13 | 0.5° | 0.0° |
| H12 | C12 | C13 | H13 | 0.3° | 0.0° |
| H4 | C4 | C5 | H5 | 0.4° | 0.2° |
| H5 | C5 | C6 | H6 | 0.1° | 0.1° |
| H7 | C7 | N8 | HN8 | 121.1° | 120.0° |
| H7A | C7 | N8 | HN8 | 119.1° | 120.0° |
