DCN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.41Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.42Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | C3 | sing | 1.38Å | 1.46Å | Aromatic |
| C2 | CL14 | sing | 1.74Å | 1.73Å | |
| C6 | C5 | doub | 1.39Å | 1.49Å | Aromatic |
| C6 | O17 | sing | 1.36Å | 1.31Å | |
| C5 | C4 | sing | 1.39Å | 1.44Å | Aromatic |
| C5 | O7 | sing | 1.36Å | 1.40Å | |
| C4 | C3 | doub | 1.38Å | 1.43Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | C10 | doub | 1.38Å | 1.46Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.43Å | Aromatic |
| C11 | CL15 | sing | 1.74Å | 1.71Å | |
| C10 | C9 | sing | 1.38Å | 1.44Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | C8 | doub | 1.39Å | 1.49Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C8 | C13 | sing | 1.39Å | 1.43Å | Aromatic |
| C8 | O7 | sing | 1.36Å | 1.43Å | |
| C12 | C13 | doub | 1.38Å | 1.43Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| O17 | H17 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 118.8° | 120.0° |
| C2 | C1 | H1 | 120.6° | 120.0° |
| C1 | C2 | C3 | 123.2° | 120.1° |
| C1 | C2 | CL14 | 118.7° | 119.9° |
| C6 | C1 | H1 | 120.6° | 120.0° |
| C1 | C6 | C5 | 119.8° | 119.9° |
| C1 | C6 | O17 | 120.3° | 120.1° |
| C3 | C2 | CL14 | 118.2° | 119.9° |
| C2 | C3 | C4 | 118.5° | 120.2° |
| C2 | C3 | H3 | 120.8° | 119.9° |
| C5 | C6 | O17 | 119.8° | 120.1° |
| C6 | C5 | C4 | 119.7° | 119.9° |
| C6 | C5 | O7 | 118.8° | 120.1° |
| C6 | O17 | H17 | 109.5° | 106.8° |
| C4 | C5 | O7 | 121.5° | 120.0° |
| C5 | C4 | C3 | 120.1° | 120.0° |
| C5 | C4 | H4 | 120.0° | 120.0° |
| C5 | O7 | C8 | 124.6° | 106.8° |
| C3 | C4 | H4 | 120.0° | 120.0° |
| C4 | C3 | H3 | 120.7° | 119.9° |
| C10 | C11 | C12 | 120.6° | 120.2° |
| C10 | C11 | CL15 | 121.4° | 119.9° |
| C11 | C10 | C9 | 118.9° | 120.0° |
| C11 | C10 | H10 | 120.6° | 120.1° |
| C12 | C11 | CL15 | 118.0° | 119.9° |
| C11 | C12 | C13 | 120.2° | 120.0° |
| C11 | C12 | H12 | 119.9° | 120.1° |
| C9 | C10 | H10 | 120.5° | 119.9° |
| C10 | C9 | C8 | 120.5° | 119.9° |
| C10 | C9 | H9 | 119.7° | 120.1° |
| C8 | C9 | H9 | 119.7° | 120.0° |
| C9 | C8 | C13 | 118.0° | 119.9° |
| C9 | C8 | O7 | 118.4° | 120.0° |
| C13 | C8 | O7 | 123.5° | 120.1° |
| C8 | C13 | C12 | 121.7° | 120.0° |
| C8 | C13 | H13 | 119.2° | 120.0° |
| C13 | C12 | H12 | 119.9° | 120.0° |
| C12 | C13 | H13 | 119.1° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | CL14 | 179.7° | 180.0° |
| C2 | C1 | C6 | C5 | 0.2° | 0.2° |
| C2 | C1 | C6 | O17 | 179.9° | 180.0° |
| C1 | C2 | C3 | C4 | 0.5° | 0.0° |
| C1 | C2 | C3 | H3 | 179.5° | 179.9° |
| C6 | C1 | C2 | C3 | 0.2° | 0.0° |
| C6 | C1 | C2 | CL14 | 179.4° | 180.0° |
| C1 | C6 | C5 | O17 | 179.9° | 179.8° |
| C1 | C6 | C5 | C4 | 0.5° | 0.4° |
| C1 | C6 | C5 | O7 | 179.7° | 180.0° |
| C1 | C6 | O17 | H17 | 100.7° | 90.0° |
| H1 | C1 | C2 | C3 | 179.8° | 180.0° |
| H1 | C1 | C2 | CL14 | 0.6° | 0.1° |
| H1 | C1 | C6 | C5 | 179.7° | 179.8° |
| H1 | C1 | C6 | O17 | 0.1° | 0.0° |
| C2 | C3 | C4 | C5 | 0.2° | 0.2° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | H4 | 179.8° | 180.0° |
| CL14 | C2 | C3 | C4 | 179.2° | 180.0° |
| CL14 | C2 | C3 | H3 | 0.8° | 0.0° |
| C6 | C5 | C4 | O7 | 179.8° | 179.6° |
| C6 | C5 | C4 | C3 | 0.3° | 0.5° |
| C6 | C5 | C4 | H4 | 179.8° | 179.8° |
| C6 | C5 | O7 | C8 | 96.8° | 173.9° |
| C5 | C6 | O17 | H17 | 79.2° | 90.2° |
| O17 | C6 | C5 | C4 | 179.6° | 179.8° |
| O17 | C6 | C5 | O7 | 0.2° | 0.2° |
| C5 | C4 | C3 | H4 | 180.0° | 179.8° |
| C5 | C4 | C3 | H3 | 179.8° | 179.7° |
| C4 | C5 | O7 | C8 | 83.0° | 5.7° |
| O7 | C5 | C4 | C3 | 179.9° | 180.0° |
| O7 | C5 | C4 | H4 | 0.1° | 0.2° |
| C5 | O7 | C8 | C9 | 179.2° | 94.9° |
| C5 | O7 | C8 | C13 | 0.5° | 85.4° |
| H4 | C4 | C3 | H3 | 0.2° | 0.1° |
| C10 | C11 | C12 | CL15 | 179.9° | 179.9° |
| C11 | C10 | C9 | H10 | 180.0° | 179.9° |
| C11 | C10 | C9 | C8 | 0.1° | 0.1° |
| C11 | C10 | C9 | H9 | 179.9° | 180.0° |
| C10 | C11 | C12 | C13 | 0.2° | 0.4° |
| C10 | C11 | C12 | H12 | 179.8° | 180.0° |
| C12 | C11 | C10 | C9 | 0.1° | 0.1° |
| C12 | C11 | C10 | H10 | 179.9° | 180.0° |
| C11 | C12 | C13 | C8 | 0.1° | 0.6° |
| C11 | C12 | C13 | H12 | 180.0° | 179.6° |
| C11 | C12 | C13 | H13 | 179.9° | 180.0° |
| CL15 | C11 | C10 | C9 | 179.9° | 180.0° |
| CL15 | C11 | C10 | H10 | 0.1° | 0.1° |
| CL15 | C11 | C12 | C13 | 179.8° | 179.7° |
| CL15 | C11 | C12 | H12 | 0.2° | 0.1° |
| C10 | C9 | C8 | H9 | 180.0° | 179.9° |
| C10 | C9 | C8 | C13 | 0.2° | 0.3° |
| C10 | C9 | C8 | O7 | 179.5° | 180.0° |
| H10 | C10 | C9 | C8 | 179.9° | 179.9° |
| H10 | C10 | C9 | H9 | 0.1° | 0.2° |
| C9 | C8 | C13 | O7 | 179.7° | 179.7° |
| C9 | C8 | C13 | C12 | 0.1° | 0.6° |
| C9 | C8 | C13 | H13 | 180.0° | 180.0° |
| H9 | C9 | C8 | C13 | 179.8° | 179.8° |
| H9 | C9 | C8 | O7 | 0.5° | 0.1° |
| C8 | C13 | C12 | H13 | 180.0° | 179.4° |
| C8 | C13 | C12 | H12 | 179.9° | 179.8° |
| O7 | C8 | C13 | C12 | 179.6° | 179.7° |
| O7 | C8 | C13 | H13 | 0.4° | 0.3° |
| H12 | C12 | C13 | H13 | 0.1° | 0.4° |
