X8D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C14 | sing | 1.39Å | 1.37Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.40Å | 1.38Å | Aromatic |
| C15 | C10 | sing | 1.39Å | 1.38Å | Aromatic |
| C11 | C10 | doub | 1.40Å | 1.38Å | Aromatic |
| C11 | C2 | sing | 1.47Å | 1.47Å | |
| C10 | N9 | sing | 1.39Å | 1.41Å | |
| C3 | C2 | doub | 1.35Å | 1.34Å | |
| C3 | C4 | sing | 1.47Å | 1.48Å | |
| C2 | C1 | sing | 1.51Å | 1.48Å | |
| C4 | N5 | doub | 1.31Å | 1.30Å | |
| C4 | N9 | sing | 1.38Å | 1.28Å | |
| C7 | N6 | sing | 1.35Å | 1.36Å | |
| C7 | N9 | sing | 1.35Å | 1.54Å | |
| C7 | O8 | doub | 1.22Å | 1.22Å | |
| N5 | N6 | sing | 1.40Å | 1.37Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C1 | H11C | sing | 1.09Å | 1.10Å | |
| C1 | H12C | sing | 1.09Å | 1.10Å | |
| C1 | H13C | sing | 1.09Å | 1.10Å | |
| N6 | H6 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C13 | C12 | 119.9° | 120.4° |
| C13 | C14 | C15 | 119.8° | 120.5° |
| C14 | C13 | H13 | 120.0° | 119.8° |
| C13 | C14 | H14 | 120.1° | 119.7° |
| C13 | C12 | C11 | 120.9° | 119.7° |
| C12 | C13 | H13 | 120.0° | 119.8° |
| C13 | C12 | H12 | 119.5° | 120.1° |
| C14 | C15 | C10 | 119.9° | 120.0° |
| C15 | C14 | H14 | 120.1° | 119.8° |
| C14 | C15 | H15 | 120.1° | 120.0° |
| C12 | C11 | C10 | 118.3° | 119.8° |
| C12 | C11 | C2 | 121.6° | 120.4° |
| C11 | C12 | H12 | 119.5° | 120.2° |
| C15 | C10 | C11 | 121.1° | 119.6° |
| C15 | C10 | N9 | 121.1° | 120.2° |
| C10 | C15 | H15 | 120.1° | 120.0° |
| C10 | C11 | C2 | 120.0° | 119.8° |
| C11 | C10 | N9 | 117.8° | 120.3° |
| C11 | C2 | C3 | 120.5° | 119.3° |
| C11 | C2 | C1 | 118.7° | 120.3° |
| C10 | N9 | C4 | 122.8° | 120.4° |
| C10 | N9 | C7 | 131.9° | 131.3° |
| C2 | C3 | C4 | 116.8° | 119.8° |
| C3 | C2 | C1 | 120.8° | 120.3° |
| C2 | C3 | H3 | 121.6° | 120.1° |
| C3 | C4 | N5 | 124.5° | 131.3° |
| C3 | C4 | N9 | 122.0° | 120.3° |
| C4 | C3 | H3 | 121.6° | 120.1° |
| C2 | C1 | H11C | 109.5° | 109.5° |
| C2 | C1 | H12C | 109.4° | 109.5° |
| C2 | C1 | H13C | 109.4° | 109.5° |
| N5 | C4 | N9 | 113.5° | 108.4° |
| C4 | N5 | N6 | 108.9° | 108.0° |
| C4 | N9 | C7 | 105.2° | 108.2° |
| N6 | C7 | N9 | 102.9° | 107.8° |
| N6 | C7 | O8 | 132.9° | 126.1° |
| C7 | N6 | N5 | 109.5° | 107.6° |
| C7 | N6 | H6 | 125.3° | 126.2° |
| N9 | C7 | O8 | 124.2° | 126.1° |
| N5 | N6 | H6 | 125.2° | 126.2° |
| H11C | C1 | H12C | 109.5° | 109.4° |
| H11C | C1 | H13C | 109.5° | 109.5° |
| H12C | C1 | H13C | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C13 | C12 | H13 | 180.0° | 179.6° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 0.1° | 0.1° |
| C13 | C14 | C15 | C10 | 0.4° | 0.0° |
| C14 | C13 | C12 | H12 | 179.9° | 180.0° |
| C13 | C14 | C15 | H15 | 179.6° | 180.0° |
| C12 | C13 | C14 | C15 | 0.0° | 0.1° |
| C13 | C12 | C11 | H12 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 0.2° | 0.0° |
| C13 | C12 | C11 | C2 | 179.9° | 180.0° |
| C12 | C13 | C14 | H14 | 180.0° | 180.0° |
| C14 | C15 | C10 | H15 | 180.0° | 180.0° |
| C14 | C15 | C10 | C11 | 0.7° | 0.0° |
| C14 | C15 | C10 | N9 | 179.6° | 180.0° |
| C15 | C14 | C13 | H13 | 180.0° | 179.7° |
| C12 | C11 | C10 | C15 | 0.6° | 0.0° |
| C12 | C11 | C10 | C2 | 179.7° | 180.0° |
| C12 | C11 | C10 | N9 | 179.5° | 180.0° |
| C12 | C11 | C2 | C3 | 178.8° | 180.0° |
| C12 | C11 | C2 | C1 | 0.1° | 0.0° |
| C11 | C12 | C13 | H13 | 179.9° | 179.7° |
| C15 | C10 | C11 | N9 | 178.9° | 180.0° |
| C15 | C10 | C11 | C2 | 179.7° | 180.0° |
| C15 | C10 | N9 | C4 | 179.7° | 180.0° |
| C15 | C10 | N9 | C7 | 2.1° | 0.0° |
| C10 | C15 | C14 | H14 | 179.6° | 180.0° |
| C10 | C11 | C2 | C3 | 0.8° | 0.0° |
| C10 | C11 | C2 | C1 | 179.6° | 180.0° |
| C11 | C10 | N9 | C4 | 0.8° | 0.0° |
| C11 | C10 | N9 | C7 | 176.9° | 180.0° |
| C10 | C11 | C12 | H12 | 179.8° | 180.0° |
| C11 | C10 | C15 | H15 | 179.3° | 180.0° |
| C2 | C11 | C10 | N9 | 0.8° | 0.0° |
| C11 | C2 | C3 | C1 | 178.7° | 180.0° |
| C11 | C2 | C3 | C4 | 2.3° | 0.0° |
| C2 | C11 | C12 | H12 | 0.1° | 0.0° |
| C11 | C2 | C3 | H3 | 177.7° | 180.0° |
| C11 | C2 | C1 | H11C | 123.0° | 90.0° |
| C11 | C2 | C1 | H12C | 117.0° | 150.1° |
| C11 | C2 | C1 | H13C | 3.0° | 30.0° |
| C10 | N9 | C4 | C3 | 0.8° | 0.0° |
| C10 | N9 | C4 | N5 | 178.1° | 180.0° |
| C10 | N9 | C4 | C7 | 178.2° | 180.0° |
| C10 | N9 | C7 | N6 | 177.7° | 180.0° |
| C10 | N9 | C7 | O8 | 2.6° | 0.0° |
| N9 | C10 | C15 | H15 | 0.4° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | N5 | 176.4° | 180.0° |
| C2 | C3 | C4 | N9 | 2.4° | 0.0° |
| C3 | C2 | C1 | H11C | 55.8° | 90.0° |
| C3 | C2 | C1 | H12C | 64.2° | 29.9° |
| C3 | C2 | C1 | H13C | 175.8° | 150.0° |
| C4 | C3 | C2 | C1 | 179.0° | 180.0° |
| C3 | C4 | N5 | N9 | 178.9° | 180.0° |
| C3 | C4 | N9 | C7 | 179.0° | 180.0° |
| C3 | C4 | N5 | N6 | 178.8° | 180.0° |
| C1 | C2 | C3 | H3 | 1.0° | 0.0° |
| C2 | C1 | H11C | H12C | 120.0° | 120.0° |
| C2 | C1 | H11C | H13C | 120.0° | 120.0° |
| C2 | C1 | H12C | H13C | 120.0° | 120.0° |
| C4 | N5 | N6 | C7 | 0.3° | 0.0° |
| N5 | C4 | N9 | C7 | 0.0° | 0.0° |
| N5 | C4 | C3 | H3 | 3.6° | 0.0° |
| C4 | N5 | N6 | H6 | 179.7° | 180.0° |
| C4 | N9 | C7 | N6 | 0.2° | 0.0° |
| C4 | N9 | C7 | O8 | 179.4° | 180.0° |
| N9 | C4 | N5 | N6 | 0.2° | 0.0° |
| N9 | C4 | C3 | H3 | 177.6° | 180.0° |
| N6 | C7 | N9 | O8 | 179.6° | 180.0° |
| C7 | N6 | N5 | H6 | 180.0° | 180.0° |
| N9 | C7 | N6 | N5 | 0.3° | 0.0° |
| N9 | C7 | N6 | H6 | 179.7° | 180.0° |
| O8 | C7 | N6 | N5 | 179.3° | 180.0° |
| O8 | C7 | N6 | H6 | 0.7° | 0.0° |
| H13 | C13 | C14 | H14 | 0.0° | 0.4° |
| H13 | C13 | C12 | H12 | 0.1° | 0.4° |
| H14 | C14 | C15 | H15 | 0.4° | 0.0° |
| H11C | C1 | H12C | H13C | 120.0° | 120.0° |
