VCN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.38Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | C4 | sing | 1.41Å | 1.40Å | Aromatic |
| C9 | C1 | sing | 1.48Å | 1.49Å | |
| C13 | C12 | sing | 1.53Å | 1.51Å | |
| C4 | C3 | sing | 1.48Å | 1.47Å | |
| C1 | O1 | doub | 1.21Å | 1.21Å | |
| C1 | C2 | sing | 1.48Å | 1.50Å | |
| O2 | C11 | doub | 1.22Å | 1.23Å | |
| C12 | N1 | sing | 1.46Å | 1.47Å | |
| C3 | C2 | doub | 1.40Å | 1.42Å | Aromatic |
| C3 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.53Å | 1.51Å | |
| C11 | N1 | sing | 1.35Å | 1.35Å | |
| C11 | C10 | sing | 1.48Å | 1.50Å | |
| N1 | C14 | sing | 1.46Å | 1.47Å | |
| C2 | C18 | sing | 1.39Å | 1.38Å | Aromatic |
| C10 | C16 | doub | 1.40Å | 1.40Å | Aromatic |
| C18 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H17 | sing | 1.08Å | 1.08Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C7 | C8 | 121.0° | 120.3° |
| C7 | C6 | C5 | 120.8° | 120.4° |
| C7 | C6 | H2 | 119.6° | 119.8° |
| C6 | C7 | H3 | 119.5° | 119.9° |
| C7 | C8 | C9 | 118.2° | 119.9° |
| C8 | C7 | H3 | 119.5° | 119.8° |
| C7 | C8 | H4 | 120.9° | 120.1° |
| C6 | C5 | C4 | 118.7° | 120.0° |
| C6 | C5 | H1 | 120.7° | 119.9° |
| C5 | C6 | H2 | 119.6° | 119.8° |
| C8 | C9 | C4 | 121.5° | 119.9° |
| C8 | C9 | C1 | 129.2° | 132.3° |
| C9 | C8 | H4 | 120.9° | 120.1° |
| C5 | C4 | C9 | 119.8° | 119.5° |
| C5 | C4 | C3 | 131.4° | 131.9° |
| C4 | C5 | H1 | 120.7° | 120.0° |
| C4 | C9 | C1 | 109.2° | 107.8° |
| C9 | C4 | C3 | 108.8° | 108.6° |
| C9 | C1 | O1 | 127.6° | 126.5° |
| C9 | C1 | C2 | 105.0° | 107.0° |
| C13 | C12 | N1 | 113.2° | 109.5° |
| C13 | C12 | H6 | 108.5° | 109.4° |
| C13 | C12 | H5 | 108.5° | 109.5° |
| C12 | C13 | H8 | 109.5° | 109.5° |
| C12 | C13 | H9 | 109.4° | 109.5° |
| C12 | C13 | H7 | 109.5° | 109.4° |
| C4 | C3 | C2 | 108.7° | 108.7° |
| C4 | C3 | C10 | 131.3° | 131.9° |
| O1 | C1 | C2 | 127.4° | 126.5° |
| C1 | C2 | C3 | 108.3° | 107.9° |
| C1 | C2 | C18 | 130.9° | 132.2° |
| O2 | C11 | N1 | 121.7° | 120.0° |
| O2 | C11 | C10 | 119.5° | 120.0° |
| C12 | N1 | C11 | 120.1° | 120.0° |
| C12 | N1 | C14 | 118.0° | 120.0° |
| N1 | C12 | H6 | 108.5° | 109.5° |
| N1 | C12 | H5 | 108.5° | 109.5° |
| C2 | C3 | C10 | 120.0° | 119.4° |
| C3 | C2 | C18 | 120.9° | 119.9° |
| C3 | C10 | C11 | 120.4° | 120.1° |
| C3 | C10 | C16 | 118.5° | 119.7° |
| C15 | C14 | N1 | 113.9° | 109.5° |
| C15 | C14 | H11 | 108.3° | 109.4° |
| C15 | C14 | H10 | 108.3° | 109.5° |
| C14 | C15 | H13 | 109.5° | 109.5° |
| C14 | C15 | H14 | 109.4° | 109.5° |
| C14 | C15 | H12 | 109.4° | 109.5° |
| N1 | C11 | C10 | 118.8° | 120.0° |
| C11 | N1 | C14 | 121.9° | 120.0° |
| C11 | C10 | C16 | 121.2° | 120.2° |
| N1 | C14 | H11 | 108.4° | 109.5° |
| N1 | C14 | H10 | 108.3° | 109.5° |
| C2 | C18 | C17 | 118.7° | 120.2° |
| C2 | C18 | H17 | 120.7° | 119.9° |
| C10 | C16 | C17 | 121.0° | 120.3° |
| C10 | C16 | H15 | 119.5° | 119.9° |
| C18 | C17 | C16 | 121.0° | 120.5° |
| C18 | C17 | H16 | 119.5° | 119.8° |
| C17 | C18 | H17 | 120.7° | 119.9° |
| C17 | C16 | H15 | 119.5° | 119.9° |
| C16 | C17 | H16 | 119.5° | 119.7° |
| H6 | C12 | H5 | 109.5° | 109.4° |
| H8 | C13 | H9 | 109.5° | 109.5° |
| H8 | C13 | H7 | 109.5° | 109.5° |
| H9 | C13 | H7 | 109.5° | 109.5° |
| H11 | C14 | H10 | 109.5° | 109.4° |
| H13 | C15 | H14 | 109.5° | 109.4° |
| H13 | C15 | H12 | 109.5° | 109.4° |
| H14 | C15 | H12 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C7 | C8 | H3 | 180.0° | 179.9° |
| C7 | C6 | C5 | H2 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.1° | 0.4° |
| C7 | C6 | C5 | C4 | 0.2° | 0.0° |
| C7 | C6 | C5 | H1 | 179.8° | 180.0° |
| C6 | C7 | C8 | H4 | 179.9° | 180.0° |
| C8 | C7 | C6 | C5 | 0.0° | 0.0° |
| C7 | C8 | C9 | H4 | 180.0° | 179.6° |
| C7 | C8 | C9 | C4 | 0.3° | 0.7° |
| C7 | C8 | C9 | C1 | 179.8° | 179.6° |
| C8 | C7 | C6 | H2 | 180.0° | 179.9° |
| C6 | C5 | C4 | H1 | 180.0° | 180.0° |
| C6 | C5 | C4 | C9 | 0.4° | 0.3° |
| C6 | C5 | C4 | C3 | 179.8° | 180.0° |
| C5 | C6 | C7 | H3 | 180.0° | 180.0° |
| C8 | C9 | C4 | C5 | 0.5° | 0.7° |
| C8 | C9 | C4 | C1 | 179.6° | 179.1° |
| C8 | C9 | C4 | C3 | 180.0° | 179.6° |
| C8 | C9 | C1 | O1 | 0.5° | 0.8° |
| C8 | C9 | C1 | C2 | 179.9° | 179.4° |
| C9 | C8 | C7 | H3 | 179.9° | 179.7° |
| C5 | C4 | C9 | C3 | 179.5° | 179.8° |
| C5 | C4 | C9 | C1 | 179.9° | 179.8° |
| C5 | C4 | C3 | C2 | 179.4° | 180.0° |
| C5 | C4 | C3 | C10 | 0.2° | 0.0° |
| C4 | C5 | C6 | H2 | 179.8° | 180.0° |
| C4 | C9 | C1 | O1 | 179.0° | 179.8° |
| C4 | C9 | C1 | C2 | 0.6° | 0.4° |
| C9 | C4 | C3 | C2 | 0.0° | 0.3° |
| C9 | C4 | C3 | C10 | 179.6° | 179.7° |
| C9 | C4 | C5 | H1 | 179.6° | 179.7° |
| C4 | C9 | C8 | H4 | 179.7° | 179.6° |
| C1 | C9 | C4 | C3 | 0.4° | 0.4° |
| C9 | C1 | O1 | C2 | 179.5° | 179.7° |
| C9 | C1 | C2 | C3 | 0.6° | 0.2° |
| C9 | C1 | C2 | C18 | 179.8° | 179.8° |
| C1 | C9 | C8 | H4 | 0.2° | 0.7° |
| C13 | C12 | N1 | H6 | 120.5° | 120.0° |
| C13 | C12 | N1 | H5 | 120.5° | 120.0° |
| C13 | C12 | N1 | C11 | 79.5° | 90.0° |
| C13 | C12 | N1 | C14 | 100.4° | 90.0° |
| C13 | C12 | H6 | H5 | 118.3° | 119.9° |
| C12 | C13 | H8 | H9 | 120.0° | 120.0° |
| C12 | C13 | H8 | H7 | 120.0° | 119.9° |
| C12 | C13 | H9 | H7 | 120.0° | 119.9° |
| C4 | C3 | C2 | C1 | 0.3° | 0.0° |
| C4 | C3 | C2 | C10 | 179.7° | 180.0° |
| C4 | C3 | C10 | C11 | 1.0° | 0.0° |
| C4 | C3 | C2 | C18 | 180.0° | 180.0° |
| C4 | C3 | C10 | C16 | 180.0° | 179.9° |
| C3 | C4 | C5 | H1 | 0.2° | 0.0° |
| O1 | C1 | C2 | C3 | 179.0° | 180.0° |
| O1 | C1 | C2 | C18 | 0.6° | 0.0° |
| C1 | C2 | C3 | C18 | 179.7° | 180.0° |
| C1 | C2 | C3 | C10 | 180.0° | 180.0° |
| C1 | C2 | C18 | C17 | 179.8° | 180.0° |
| C1 | C2 | C18 | H17 | 0.2° | 0.0° |
| O2 | C11 | N1 | C12 | 8.3° | 4.4° |
| O2 | C11 | C10 | C3 | 91.2° | 59.0° |
| O2 | C11 | N1 | C10 | 179.9° | 179.9° |
| O2 | C11 | N1 | C14 | 171.5° | 175.6° |
| O2 | C11 | C10 | C16 | 87.9° | 121.1° |
| C12 | N1 | C14 | C15 | 21.5° | 95.9° |
| C12 | N1 | C11 | C14 | 179.8° | 180.0° |
| C12 | N1 | C11 | C10 | 171.5° | 175.7° |
| N1 | C12 | H6 | H5 | 118.3° | 120.0° |
| N1 | C12 | C13 | H8 | 180.0° | 180.0° |
| N1 | C12 | C13 | H9 | 60.0° | 60.0° |
| N1 | C12 | C13 | H7 | 60.0° | 60.0° |
| C12 | N1 | C14 | H11 | 142.2° | 24.1° |
| C12 | N1 | C14 | H10 | 99.1° | 144.0° |
| C2 | C3 | C10 | C11 | 179.4° | 180.0° |
| C2 | C3 | C10 | C16 | 0.3° | 0.1° |
| C3 | C2 | C18 | C17 | 0.2° | 0.0° |
| C3 | C2 | C18 | H17 | 179.8° | 180.0° |
| C3 | C10 | C11 | N1 | 89.0° | 121.1° |
| C3 | C10 | C11 | C16 | 179.0° | 179.9° |
| C10 | C3 | C2 | C18 | 0.3° | 0.0° |
| C3 | C10 | C16 | C17 | 0.3° | 0.1° |
| C3 | C10 | C16 | H15 | 179.7° | 180.0° |
| C15 | C14 | N1 | C11 | 158.3° | 84.1° |
| C15 | C14 | N1 | H11 | 120.6° | 120.0° |
| C15 | C14 | N1 | H10 | 120.6° | 120.1° |
| C15 | C14 | H11 | H10 | 117.9° | 120.0° |
| C14 | C15 | H13 | H14 | 120.0° | 120.0° |
| C14 | C15 | H13 | H12 | 120.0° | 120.1° |
| C14 | C15 | H14 | H12 | 120.0° | 120.1° |
| N1 | C11 | C10 | C16 | 92.0° | 58.8° |
| C11 | N1 | C12 | H6 | 160.0° | 30.0° |
| C11 | N1 | C12 | H5 | 41.1° | 150.0° |
| C11 | N1 | C14 | H11 | 37.7° | 155.9° |
| C11 | N1 | C14 | H10 | 81.0° | 36.0° |
| C10 | C11 | N1 | C14 | 8.6° | 4.3° |
| C11 | C10 | C16 | C17 | 179.4° | 180.0° |
| C11 | C10 | C16 | H15 | 0.6° | 0.1° |
| C14 | N1 | C12 | H6 | 20.2° | 150.0° |
| C14 | N1 | C12 | H5 | 139.1° | 30.0° |
| N1 | C14 | H11 | H10 | 118.0° | 120.0° |
| N1 | C14 | C15 | H13 | 180.0° | 60.0° |
| N1 | C14 | C15 | H14 | 60.0° | 60.0° |
| N1 | C14 | C15 | H12 | 60.0° | 180.0° |
| C2 | C18 | C17 | H17 | 180.0° | 180.0° |
| C2 | C18 | C17 | C16 | 0.1° | 0.1° |
| C2 | C18 | C17 | H16 | 179.8° | 180.0° |
| C10 | C16 | C17 | C18 | 0.2° | 0.0° |
| C10 | C16 | C17 | H15 | 180.0° | 179.9° |
| C10 | C16 | C17 | H16 | 179.8° | 179.9° |
| C18 | C17 | C16 | H16 | 180.0° | 179.9° |
| C18 | C17 | C16 | H15 | 179.8° | 179.9° |
| C16 | C17 | C18 | H17 | 179.8° | 180.0° |
| H6 | C12 | C13 | H8 | 59.4° | 59.9° |
| H6 | C12 | C13 | H9 | 60.6° | 60.0° |
| H6 | C12 | C13 | H7 | 179.5° | 179.9° |
| H5 | C12 | C13 | H8 | 59.5° | 60.0° |
| H5 | C12 | C13 | H9 | 179.5° | 180.0° |
| H5 | C12 | C13 | H7 | 60.6° | 60.0° |
| H8 | C13 | H9 | H7 | 120.0° | 120.1° |
| H11 | C14 | C15 | H13 | 59.3° | 60.0° |
| H11 | C14 | C15 | H14 | 60.7° | 180.0° |
| H11 | C14 | C15 | H12 | 179.3° | 60.0° |
| H10 | C14 | C15 | H13 | 59.4° | 180.0° |
| H10 | C14 | C15 | H14 | 179.4° | 60.1° |
| H10 | C14 | C15 | H12 | 60.6° | 59.9° |
| H13 | C15 | H14 | H12 | 120.0° | 119.9° |
| H15 | C16 | C17 | H16 | 0.2° | 0.0° |
| H16 | C17 | C18 | H17 | 0.2° | 0.1° |
| H1 | C5 | C6 | H2 | 0.2° | 0.0° |
| H2 | C6 | C7 | H3 | 0.0° | 0.0° |
| H3 | C7 | C8 | H4 | 0.1° | 0.0° |
