6HX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C9 | C8 | sing | 1.48Å | 1.50Å | |
| C9 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C8 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | CL | sing | 1.74Å | 1.73Å | |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | N6 | sing | 1.40Å | 1.37Å | |
| C1 | H16 | sing | 1.09Å | 1.10Å | |
| C1 | H17 | sing | 1.09Å | 1.10Å | |
| C1 | H18 | sing | 1.09Å | 1.10Å | |
| C3 | H19 | sing | 1.08Å | 1.08Å | |
| C7 | H23 | sing | 1.08Å | 1.08Å | |
| C10 | H24 | sing | 1.08Å | 1.08Å | |
| C11 | H25 | sing | 1.08Å | 1.08Å | |
| C12 | H26 | sing | 1.08Å | 1.08Å | |
| C13 | H27 | sing | 1.08Å | 1.08Å | |
| C4 | H20 | sing | 1.08Å | 1.08Å | |
| N6 | H22 | sing | 0.97Å | 1.00Å | |
| N6 | H21 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C11 | C12 | 120.4° | 120.2° |
| C11 | C10 | C9 | 120.5° | 119.9° |
| C11 | C10 | H24 | 119.7° | 120.1° |
| C10 | C11 | H25 | 119.8° | 119.9° |
| C11 | C12 | C13 | 120.1° | 120.2° |
| C12 | C11 | H25 | 119.8° | 119.9° |
| C11 | C12 | H26 | 120.0° | 119.9° |
| C10 | C9 | C8 | 119.7° | 120.2° |
| C10 | C9 | C14 | 118.1° | 119.7° |
| C9 | C10 | H24 | 119.7° | 120.0° |
| C12 | C13 | C14 | 119.6° | 120.2° |
| C13 | C12 | H26 | 120.0° | 119.9° |
| C12 | C13 | H27 | 120.2° | 119.9° |
| C1 | C2 | C8 | 122.0° | 120.0° |
| C1 | C2 | C3 | 118.8° | 120.0° |
| C2 | C1 | H16 | 109.5° | 109.5° |
| C2 | C1 | H17 | 109.5° | 109.5° |
| C2 | C1 | H18 | 109.5° | 109.5° |
| C8 | C9 | C14 | 122.2° | 120.1° |
| C9 | C8 | C2 | 123.3° | 120.1° |
| C9 | C8 | C7 | 117.8° | 120.1° |
| C9 | C14 | C13 | 121.4° | 119.8° |
| C9 | C14 | CL | 120.0° | 120.0° |
| C13 | C14 | CL | 118.6° | 120.1° |
| C14 | C13 | H27 | 120.2° | 119.9° |
| C8 | C2 | C3 | 119.1° | 120.0° |
| C2 | C8 | C7 | 119.0° | 119.9° |
| C2 | C3 | C4 | 121.1° | 120.2° |
| C2 | C3 | H19 | 119.4° | 119.9° |
| C8 | C7 | C5 | 122.0° | 119.8° |
| C8 | C7 | H23 | 119.0° | 120.1° |
| C3 | C4 | C5 | 120.4° | 120.2° |
| C4 | C3 | H19 | 119.5° | 119.9° |
| C3 | C4 | H20 | 119.8° | 119.9° |
| C7 | C5 | C4 | 118.5° | 119.9° |
| C7 | C5 | N6 | 120.6° | 120.0° |
| C5 | C7 | H23 | 119.0° | 120.1° |
| C4 | C5 | N6 | 120.9° | 120.1° |
| C5 | C4 | H20 | 119.8° | 119.8° |
| C5 | N6 | H22 | 109.5° | 120.0° |
| C5 | N6 | H21 | 109.5° | 120.0° |
| H16 | C1 | H17 | 109.5° | 109.5° |
| H16 | C1 | H18 | 109.5° | 109.5° |
| H17 | C1 | H18 | 109.5° | 109.5° |
| H22 | N6 | H21 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C11 | C12 | H25 | 180.0° | 179.9° |
| C11 | C10 | C9 | H24 | 180.0° | 179.7° |
| C10 | C11 | C12 | C13 | 0.2° | 0.0° |
| C11 | C10 | C9 | C8 | 179.9° | 179.7° |
| C11 | C10 | C9 | C14 | 0.4° | 0.0° |
| C10 | C11 | C12 | H26 | 179.7° | 180.0° |
| C12 | C11 | C10 | C9 | 0.1° | 0.0° |
| C11 | C12 | C13 | H26 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.3° | 0.0° |
| C12 | C11 | C10 | H24 | 179.9° | 179.7° |
| C11 | C12 | C13 | H27 | 179.7° | 179.9° |
| C10 | C9 | C8 | C14 | 179.5° | 179.7° |
| C10 | C9 | C14 | C13 | 0.3° | 0.0° |
| C10 | C9 | C8 | C2 | 104.6° | 115.0° |
| C10 | C9 | C8 | C7 | 75.4° | 65.0° |
| C10 | C9 | C14 | CL | 179.9° | 180.0° |
| C9 | C10 | C11 | H25 | 179.9° | 180.0° |
| C12 | C13 | C14 | C9 | 0.0° | 0.0° |
| C12 | C13 | C14 | H27 | 180.0° | 180.0° |
| C12 | C13 | C14 | CL | 179.8° | 180.0° |
| C13 | C12 | C11 | H25 | 179.8° | 179.9° |
| C1 | C2 | C8 | C9 | 1.0° | 0.0° |
| C1 | C2 | C8 | C3 | 178.9° | 179.7° |
| C1 | C2 | C8 | C7 | 178.9° | 180.0° |
| C1 | C2 | C3 | C4 | 179.3° | 180.0° |
| C2 | C1 | H16 | H17 | 120.0° | 120.0° |
| C2 | C1 | H16 | H18 | 120.0° | 120.0° |
| C2 | C1 | H17 | H18 | 120.0° | 120.0° |
| C1 | C2 | C3 | H19 | 0.7° | 0.1° |
| C8 | C9 | C14 | C13 | 179.8° | 179.7° |
| C9 | C8 | C2 | C7 | 180.0° | 179.9° |
| C9 | C8 | C2 | C3 | 179.9° | 179.7° |
| C8 | C9 | C14 | CL | 0.4° | 0.3° |
| C9 | C8 | C7 | C5 | 179.5° | 180.0° |
| C9 | C8 | C7 | H23 | 0.5° | 0.0° |
| C8 | C9 | C10 | H24 | 0.1° | 0.0° |
| C9 | C14 | C13 | CL | 179.8° | 180.0° |
| C14 | C9 | C8 | C2 | 75.9° | 64.7° |
| C14 | C9 | C8 | C7 | 104.1° | 115.3° |
| C14 | C9 | C10 | H24 | 179.6° | 179.7° |
| C9 | C14 | C13 | H27 | 180.0° | 180.0° |
| C14 | C13 | C12 | H26 | 179.7° | 180.0° |
| C8 | C2 | C3 | C4 | 0.3° | 0.3° |
| C2 | C8 | C7 | C5 | 0.5° | 0.0° |
| C8 | C2 | C1 | H16 | 89.4° | 90.0° |
| C8 | C2 | C1 | H17 | 150.6° | 150.0° |
| C8 | C2 | C1 | H18 | 30.6° | 30.0° |
| C8 | C2 | C3 | H19 | 179.6° | 179.8° |
| C2 | C8 | C7 | H23 | 179.5° | 180.0° |
| C3 | C2 | C8 | C7 | 0.0° | 0.3° |
| C2 | C3 | C4 | H19 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C3 | C2 | C1 | H16 | 89.5° | 89.7° |
| C3 | C2 | C1 | H17 | 30.5° | 30.3° |
| C3 | C2 | C1 | H18 | 150.5° | 150.3° |
| C2 | C3 | C4 | H20 | 179.8° | 179.9° |
| C8 | C7 | C5 | H23 | 180.0° | 180.0° |
| C8 | C7 | C5 | C4 | 0.7° | 0.3° |
| C8 | C7 | C5 | N6 | 179.1° | 180.0° |
| CL | C14 | C13 | H27 | 0.2° | 0.1° |
| C3 | C4 | C5 | C7 | 0.4° | 0.3° |
| C3 | C4 | C5 | H20 | 180.0° | 180.0° |
| C3 | C4 | C5 | N6 | 179.5° | 180.0° |
| C7 | C5 | C4 | N6 | 179.9° | 179.7° |
| C7 | C5 | C4 | H20 | 179.6° | 179.8° |
| C7 | C5 | N6 | H22 | 180.0° | 0.0° |
| C7 | C5 | N6 | H21 | 60.0° | 180.0° |
| C5 | C4 | C3 | H19 | 179.9° | 180.0° |
| C4 | C5 | C7 | H23 | 179.3° | 179.7° |
| C4 | C5 | N6 | H22 | 0.1° | 179.7° |
| C4 | C5 | N6 | H21 | 120.2° | 0.3° |
| N6 | C5 | C7 | H23 | 0.9° | 0.0° |
| N6 | C5 | C4 | H20 | 0.5° | 0.0° |
| C5 | N6 | H22 | H21 | 120.0° | 180.0° |
| H16 | C1 | H17 | H18 | 120.0° | 120.0° |
| H19 | C3 | C4 | H20 | 0.2° | 0.0° |
| H24 | C10 | C11 | H25 | 0.1° | 0.3° |
| H25 | C11 | C12 | H26 | 0.3° | 0.1° |
| H26 | C12 | C13 | H27 | 0.3° | 0.0° |
