VI8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C5 | doub | 1.38Å | 1.36Å | Aromatic |
| C | C1 | sing | 1.38Å | 1.36Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.37Å | Aromatic |
| C1 | C2 | doub | 1.40Å | 1.38Å | Aromatic |
| C4 | N | sing | 1.40Å | 1.41Å | |
| C4 | C3 | doub | 1.39Å | 1.38Å | Aromatic |
| N | C6 | sing | 1.46Å | 1.44Å | |
| C2 | C3 | sing | 1.40Å | 1.37Å | Aromatic |
| C2 | C12 | sing | 1.48Å | 1.50Å | |
| C6 | C7 | sing | 1.51Å | 1.49Å | |
| O | C12 | doub | 1.21Å | 1.23Å | |
| C12 | O1 | sing | 1.35Å | 1.24Å | |
| C7 | C8 | doub | 1.39Å | 1.38Å | Aromatic |
| C7 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | N1 | doub | 1.32Å | 1.34Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| N1 | C10 | sing | 1.32Å | 1.34Å | Aromatic |
| C8 | H1 | sing | 1.08Å | 1.08Å | |
| C9 | H2 | sing | 1.08Å | 1.08Å | |
| O1 | H3 | sing | 0.97Å | 0.95Å | |
| C1 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.08Å | 1.08Å | |
| C | H9 | sing | 1.08Å | 1.08Å | |
| N | H10 | sing | 0.97Å | 1.00Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C | C1 | 120.3° | 120.2° |
| C | C5 | C4 | 120.1° | 120.2° |
| C | C5 | H5 | 119.9° | 119.9° |
| C5 | C | H9 | 119.9° | 119.9° |
| C | C1 | C2 | 119.7° | 120.0° |
| C | C1 | H4 | 120.1° | 120.0° |
| C1 | C | H9 | 119.8° | 119.9° |
| C5 | C4 | N | 118.8° | 119.9° |
| C5 | C4 | C3 | 120.3° | 120.0° |
| C4 | C5 | H5 | 119.9° | 119.9° |
| C1 | C2 | C3 | 120.7° | 119.8° |
| C1 | C2 | C12 | 119.0° | 120.1° |
| C2 | C1 | H4 | 120.2° | 120.0° |
| N | C4 | C3 | 120.6° | 120.0° |
| C4 | N | C6 | 118.1° | 120.0° |
| C4 | N | H10 | 107.3° | 120.0° |
| C4 | C3 | C2 | 118.8° | 119.7° |
| C4 | C3 | H8 | 120.6° | 120.1° |
| N | C6 | C7 | 114.3° | 109.5° |
| N | C6 | H6 | 108.2° | 109.4° |
| N | C6 | H7 | 108.2° | 109.5° |
| C6 | N | H10 | 107.3° | 120.0° |
| C3 | C2 | C12 | 120.3° | 120.1° |
| C2 | C3 | H8 | 120.6° | 120.1° |
| C2 | C12 | O | 116.1° | 120.0° |
| C2 | C12 | O1 | 116.9° | 120.0° |
| C6 | C7 | C8 | 122.9° | 120.4° |
| C6 | C7 | C11 | 118.9° | 120.5° |
| C7 | C6 | H6 | 108.3° | 109.5° |
| C7 | C6 | H7 | 108.3° | 109.5° |
| O | C12 | O1 | 126.9° | 119.9° |
| C12 | O1 | H3 | 109.5° | 117.0° |
| C8 | C7 | C11 | 118.2° | 119.1° |
| C7 | C8 | C9 | 119.3° | 118.4° |
| C7 | C8 | H1 | 120.3° | 120.9° |
| C7 | C11 | N1 | 123.5° | 120.8° |
| C7 | C11 | H11 | 118.2° | 119.6° |
| C8 | C9 | C10 | 118.5° | 119.1° |
| C9 | C8 | H1 | 120.4° | 120.7° |
| C8 | C9 | H2 | 120.8° | 120.4° |
| C11 | N1 | C10 | 117.4° | 121.7° |
| N1 | C11 | H11 | 118.2° | 119.6° |
| C9 | C10 | N1 | 123.0° | 120.8° |
| C10 | C9 | H2 | 120.7° | 120.4° |
| C9 | C10 | H12 | 118.5° | 119.6° |
| N1 | C10 | H12 | 118.5° | 119.6° |
| H6 | C6 | H7 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C | C1 | H9 | 180.0° | 179.9° |
| C | C5 | C4 | H5 | 180.0° | 179.7° |
| C5 | C | C1 | C2 | 0.4° | 0.0° |
| C | C5 | C4 | N | 172.3° | 179.7° |
| C | C5 | C4 | C3 | 2.7° | 0.3° |
| C5 | C | C1 | H4 | 179.6° | 179.7° |
| C1 | C | C5 | C4 | 1.8° | 0.0° |
| C | C1 | C2 | H4 | 180.0° | 179.6° |
| C | C1 | C2 | C3 | 1.6° | 0.3° |
| C | C1 | C2 | C12 | 176.6° | 179.7° |
| C1 | C | C5 | H5 | 178.2° | 179.8° |
| C5 | C4 | N | C3 | 175.0° | 180.0° |
| C5 | C4 | N | C6 | 168.8° | 0.0° |
| C5 | C4 | C3 | C2 | 1.5° | 0.5° |
| C5 | C4 | C3 | H8 | 178.5° | 180.0° |
| C4 | C5 | C | H9 | 178.2° | 180.0° |
| C5 | C4 | N | H10 | 70.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.6° | 0.5° |
| C1 | C2 | C3 | C12 | 178.2° | 180.0° |
| C1 | C2 | C12 | O | 14.7° | 180.0° |
| C1 | C2 | C12 | O1 | 165.9° | 0.0° |
| C1 | C2 | C3 | H8 | 179.4° | 180.0° |
| C2 | C1 | C | H9 | 179.6° | 180.0° |
| C4 | N | C6 | H10 | 121.2° | 179.9° |
| N | C4 | C3 | C2 | 173.4° | 179.5° |
| C4 | N | C6 | C7 | 54.9° | 180.0° |
| N | C4 | C5 | H5 | 7.7° | 0.0° |
| C4 | N | C6 | H6 | 65.8° | 60.0° |
| C4 | N | C6 | H7 | 175.7° | 59.9° |
| N | C4 | C3 | H8 | 6.6° | 0.0° |
| C3 | C4 | N | C6 | 16.2° | 180.0° |
| C4 | C3 | C2 | H8 | 180.0° | 179.4° |
| C4 | C3 | C2 | C12 | 177.5° | 179.5° |
| C3 | C4 | C5 | H5 | 177.3° | 180.0° |
| C3 | C4 | N | H10 | 105.0° | 0.0° |
| N | C6 | C7 | H6 | 120.7° | 120.0° |
| N | C6 | C7 | H7 | 120.7° | 120.0° |
| N | C6 | C7 | C8 | 52.4° | 90.0° |
| N | C6 | C7 | C11 | 128.3° | 89.9° |
| N | C6 | H6 | H7 | 117.7° | 119.9° |
| C3 | C2 | C12 | O | 163.5° | 0.0° |
| C3 | C2 | C12 | O1 | 15.9° | 180.0° |
| C3 | C2 | C1 | H4 | 178.4° | 179.9° |
| C2 | C12 | O | O1 | 179.3° | 180.0° |
| C2 | C12 | O1 | H3 | 179.3° | 179.9° |
| C12 | C2 | C1 | H4 | 3.4° | 0.1° |
| C12 | C2 | C3 | H8 | 2.4° | 0.0° |
| C6 | C7 | C8 | C11 | 179.3° | 179.9° |
| C6 | C7 | C8 | C9 | 178.8° | 179.9° |
| C6 | C7 | C11 | N1 | 178.6° | 180.0° |
| C6 | C7 | C8 | H1 | 1.2° | 0.0° |
| C7 | C6 | H6 | H7 | 117.8° | 120.0° |
| C7 | C6 | N | H10 | 176.1° | 0.1° |
| C6 | C7 | C11 | H11 | 1.4° | 0.1° |
| O | C12 | O1 | H3 | 0.0° | 0.1° |
| C7 | C8 | C9 | H1 | 180.0° | 180.0° |
| C8 | C7 | C11 | N1 | 0.8° | 0.1° |
| C7 | C8 | C9 | C10 | 0.0° | 0.0° |
| C7 | C8 | C9 | H2 | 180.0° | 180.0° |
| C8 | C7 | C6 | H6 | 173.1° | 150.0° |
| C8 | C7 | C6 | H7 | 68.4° | 30.0° |
| C8 | C7 | C11 | H11 | 179.2° | 179.9° |
| C11 | C7 | C8 | C9 | 0.5° | 0.0° |
| C7 | C11 | N1 | H11 | 180.0° | 179.9° |
| C7 | C11 | N1 | C10 | 0.5° | 0.1° |
| C11 | C7 | C8 | H1 | 179.5° | 179.9° |
| C11 | C7 | C6 | H6 | 7.6° | 30.1° |
| C11 | C7 | C6 | H7 | 111.0° | 150.1° |
| C8 | C9 | C10 | H2 | 180.0° | 180.0° |
| C8 | C9 | C10 | N1 | 0.3° | 0.0° |
| C8 | C9 | C10 | H12 | 179.7° | 180.0° |
| C11 | N1 | C10 | C9 | 0.0° | 0.0° |
| C11 | N1 | C10 | H12 | 180.0° | 179.9° |
| C9 | C10 | N1 | H12 | 180.0° | 180.0° |
| C10 | C9 | C8 | H1 | 180.0° | 180.0° |
| N1 | C10 | C9 | H2 | 179.7° | 180.0° |
| C10 | N1 | C11 | H11 | 179.5° | 179.9° |
| H1 | C8 | C9 | H2 | 0.0° | 0.0° |
| H2 | C9 | C10 | H12 | 0.3° | 0.0° |
| H4 | C1 | C | H9 | 0.4° | 0.4° |
| H5 | C5 | C | H9 | 1.7° | 0.3° |
| H6 | C6 | N | H10 | 55.4° | 120.1° |
| H7 | C6 | N | H10 | 63.1° | 120.0° |
