VTD
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 | 1.38Å | 1.39Å | Aromatic |
| CL13 | C12 | sing | 1.74Å | 1.78Å | |
| C12 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C4 | sing | 1.48Å | 1.53Å | |
| C4 | C3 | sing | 1.41Å | 1.41Å | Aromatic |
| C4 | N5 | doub | 1.32Å | 1.31Å | Aromatic |
| C3 | C2 | doub | 1.35Å | 1.41Å | Aromatic |
| N5 | N6 | sing | 1.40Å | 1.33Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.53Å | |
| C2 | N6 | sing | 1.35Å | 1.31Å | Aromatic |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C3 | H31 | sing | 1.08Å | 1.08Å | |
| C9 | H91 | sing | 1.08Å | 1.08Å | |
| N6 | H1 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C11 | C12 | 120.0° | 120.2° |
| C11 | C10 | C9 | 120.1° | 120.1° |
| C11 | C10 | H101 | 120.0° | 119.9° |
| C10 | C11 | H111 | 120.0° | 119.9° |
| C11 | C12 | CL13 | 120.1° | 119.9° |
| C11 | C12 | C14 | 120.0° | 120.1° |
| C12 | C11 | H111 | 120.0° | 120.0° |
| C10 | C9 | C8 | 120.1° | 119.9° |
| C9 | C10 | H101 | 120.0° | 120.0° |
| C10 | C9 | H91 | 119.9° | 120.0° |
| CL13 | C12 | C14 | 119.9° | 119.9° |
| C12 | C14 | C8 | 120.1° | 119.9° |
| C12 | C14 | H141 | 120.0° | 120.1° |
| C9 | C8 | C14 | 119.8° | 119.8° |
| C9 | C8 | C4 | 119.6° | 120.1° |
| C8 | C9 | H91 | 120.0° | 120.1° |
| C14 | C8 | C4 | 120.6° | 120.1° |
| C8 | C14 | H141 | 120.0° | 120.1° |
| C8 | C4 | C3 | 126.8° | 126.0° |
| C8 | C4 | N5 | 126.8° | 126.0° |
| C3 | C4 | N5 | 106.4° | 107.9° |
| C4 | C3 | C2 | 105.4° | 107.9° |
| C4 | C3 | H31 | 127.3° | 126.1° |
| C4 | N5 | N6 | 111.2° | 108.1° |
| C3 | C2 | C1 | 126.7° | 126.0° |
| C3 | C2 | N6 | 107.1° | 108.0° |
| C2 | C3 | H31 | 127.3° | 126.0° |
| N5 | N6 | C2 | 110.0° | 108.1° |
| N5 | N6 | H1 | 125.0° | 125.9° |
| C1 | C2 | N6 | 126.2° | 126.0° |
| C2 | C1 | H13 | 109.5° | 109.5° |
| C2 | C1 | H12 | 109.5° | 109.5° |
| C2 | C1 | H11 | 109.5° | 109.5° |
| C2 | N6 | H1 | 125.0° | 125.9° |
| H13 | C1 | H12 | 109.4° | 109.4° |
| H13 | C1 | H11 | 109.5° | 109.4° |
| H12 | C1 | H11 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C11 | C12 | H111 | 180.0° | 179.7° |
| C11 | C10 | C9 | H101 | 180.0° | 180.0° |
| C10 | C11 | C12 | CL13 | 180.0° | 180.0° |
| C10 | C11 | C12 | C14 | 0.2° | 0.3° |
| C11 | C10 | C9 | C8 | 0.0° | 0.0° |
| C11 | C10 | C9 | H91 | 179.9° | 180.0° |
| C12 | C11 | C10 | C9 | 0.1° | 0.2° |
| C11 | C12 | CL13 | C14 | 179.8° | 179.7° |
| C11 | C12 | C14 | C8 | 0.2° | 0.0° |
| C12 | C11 | C10 | H101 | 179.9° | 179.8° |
| C11 | C12 | C14 | H141 | 179.8° | 180.0° |
| C10 | C9 | C8 | H91 | 180.0° | 180.0° |
| C10 | C9 | C8 | C14 | 0.1° | 0.3° |
| C10 | C9 | C8 | C4 | 180.0° | 180.0° |
| C9 | C10 | C11 | H111 | 179.9° | 180.0° |
| CL13 | C12 | C14 | C8 | 180.0° | 179.8° |
| CL13 | C12 | C11 | H111 | 0.0° | 0.3° |
| CL13 | C12 | C14 | H141 | 0.0° | 0.3° |
| C12 | C14 | C8 | C9 | 0.1° | 0.2° |
| C12 | C14 | C8 | H141 | 180.0° | 179.9° |
| C12 | C14 | C8 | C4 | 179.9° | 180.0° |
| C14 | C12 | C11 | H111 | 179.8° | 180.0° |
| C9 | C8 | C14 | C4 | 179.9° | 179.8° |
| C9 | C8 | C4 | C3 | 8.6° | 0.2° |
| C9 | C8 | C4 | N5 | 171.2° | 179.4° |
| C8 | C9 | C10 | H101 | 180.0° | 179.9° |
| C9 | C8 | C14 | H141 | 179.9° | 179.7° |
| C14 | C8 | C4 | C3 | 171.4° | 180.0° |
| C14 | C8 | C4 | N5 | 8.8° | 0.4° |
| C14 | C8 | C9 | H91 | 179.9° | 179.7° |
| C8 | C4 | C3 | N5 | 179.9° | 179.7° |
| C8 | C4 | C3 | C2 | 180.0° | 179.7° |
| C8 | C4 | N5 | N6 | 179.9° | 179.7° |
| C4 | C8 | C14 | H141 | 0.0° | 0.1° |
| C8 | C4 | C3 | H31 | 0.0° | 0.3° |
| C4 | C8 | C9 | H91 | 0.0° | 0.0° |
| C4 | C3 | C2 | H31 | 180.0° | 180.0° |
| C3 | C4 | N5 | N6 | 0.2° | 0.0° |
| C4 | C3 | C2 | C1 | 180.0° | 180.0° |
| C4 | C3 | C2 | N6 | 0.0° | 0.0° |
| N5 | C4 | C3 | C2 | 0.1° | 0.0° |
| C4 | N5 | N6 | C2 | 0.2° | 0.0° |
| N5 | C4 | C3 | H31 | 179.9° | 180.0° |
| C4 | N5 | N6 | H1 | 179.8° | 179.9° |
| C3 | C2 | N6 | N5 | 0.1° | 0.0° |
| C3 | C2 | C1 | N6 | 180.0° | 179.9° |
| C3 | C2 | C1 | H13 | 90.0° | 90.0° |
| C3 | C2 | C1 | H12 | 150.0° | 29.9° |
| C3 | C2 | C1 | H11 | 30.0° | 150.0° |
| C3 | C2 | N6 | H1 | 179.9° | 180.0° |
| N5 | N6 | C2 | C1 | 179.9° | 180.0° |
| N5 | N6 | C2 | H1 | 180.0° | 179.9° |
| C2 | C1 | H13 | H12 | 120.0° | 120.0° |
| C2 | C1 | H13 | H11 | 120.0° | 120.1° |
| C2 | C1 | H12 | H11 | 120.0° | 120.1° |
| C1 | C2 | C3 | H31 | 0.0° | 0.0° |
| C1 | C2 | N6 | H1 | 0.1° | 0.1° |
| N6 | C2 | C1 | H13 | 90.0° | 90.0° |
| N6 | C2 | C1 | H12 | 30.0° | 150.0° |
| N6 | C2 | C1 | H11 | 150.0° | 30.0° |
| N6 | C2 | C3 | H31 | 180.0° | 180.0° |
| H101 | C10 | C11 | H111 | 0.1° | 0.0° |
| H101 | C10 | C9 | H91 | 0.1° | 0.0° |
| H13 | C1 | H12 | H11 | 120.0° | 119.9° |
