VI2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C2 | doub | 1.38Å | 1.37Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.37Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.37Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| O | C9 | sing | 1.43Å | 1.36Å | |
| C1 | C | sing | 1.51Å | 1.47Å | |
| C1 | C6 | doub | 1.38Å | 1.37Å | Aromatic |
| C9 | C8 | sing | 1.53Å | 1.52Å | |
| C5 | C6 | sing | 1.39Å | 1.37Å | Aromatic |
| C5 | N | sing | 1.40Å | 1.43Å | |
| N1 | C8 | sing | 1.46Å | 1.46Å | |
| N1 | C7 | sing | 1.35Å | 1.33Å | |
| N | C7 | sing | 1.35Å | 1.31Å | |
| C7 | S | doub | 1.71Å | 1.77Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C8 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C9 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C4 | H7 | sing | 1.08Å | 1.08Å | |
| C3 | H8 | sing | 1.08Å | 1.08Å | |
| C2 | H9 | sing | 1.08Å | 1.08Å | |
| O | H10 | sing | 0.97Å | 0.95Å | |
| N | H11 | sing | 0.97Å | 1.00Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C3 | C4 | 120.7° | 120.1° |
| C3 | C2 | C1 | 120.7° | 120.2° |
| C2 | C3 | H8 | 119.6° | 120.0° |
| C3 | C2 | H9 | 119.7° | 120.0° |
| C3 | C4 | C5 | 117.7° | 119.9° |
| C3 | C4 | H7 | 121.2° | 120.0° |
| C4 | C3 | H8 | 119.6° | 119.9° |
| C2 | C1 | C | 120.5° | 120.0° |
| C2 | C1 | C6 | 119.7° | 120.1° |
| C1 | C2 | H9 | 119.6° | 119.9° |
| C4 | C5 | C6 | 122.0° | 119.8° |
| C4 | C5 | N | 119.6° | 120.0° |
| C5 | C4 | H7 | 121.2° | 120.1° |
| O | C9 | C8 | 102.5° | 109.5° |
| O | C9 | H4 | 111.2° | 109.5° |
| O | C9 | H5 | 111.2° | 109.5° |
| C9 | O | H10 | 109.5° | 114.0° |
| C | C1 | C6 | 119.9° | 119.9° |
| C1 | C | H12 | 109.5° | 109.5° |
| C1 | C | H13 | 109.5° | 109.4° |
| C1 | C | H14 | 109.5° | 109.5° |
| C1 | C6 | C5 | 119.2° | 120.0° |
| C1 | C6 | H6 | 120.4° | 120.0° |
| C9 | C8 | N1 | 106.5° | 109.5° |
| C9 | C8 | H2 | 110.2° | 109.4° |
| C9 | C8 | H3 | 110.2° | 109.5° |
| C8 | C9 | H4 | 111.2° | 109.5° |
| C8 | C9 | H5 | 111.2° | 109.5° |
| C6 | C5 | N | 118.1° | 120.1° |
| C5 | C6 | H6 | 120.4° | 120.1° |
| C5 | N | C7 | 124.3° | 120.0° |
| C5 | N | H11 | 117.9° | 120.1° |
| C8 | N1 | C7 | 123.1° | 120.0° |
| C8 | N1 | H1 | 118.5° | 120.0° |
| N1 | C8 | H2 | 110.2° | 109.5° |
| N1 | C8 | H3 | 110.2° | 109.5° |
| N1 | C7 | N | 118.2° | 120.0° |
| N1 | C7 | S | 119.3° | 120.0° |
| C7 | N1 | H1 | 118.4° | 120.0° |
| N | C7 | S | 122.4° | 120.0° |
| C7 | N | H11 | 117.9° | 119.9° |
| H2 | C8 | H3 | 109.5° | 109.5° |
| H4 | C9 | H5 | 109.5° | 109.5° |
| H12 | C | H13 | 109.5° | 109.5° |
| H12 | C | H14 | 109.4° | 109.5° |
| H13 | C | H14 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C3 | C4 | H8 | 180.0° | 180.0° |
| C3 | C2 | C1 | H9 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.6° | 0.2° |
| C3 | C2 | C1 | C | 180.0° | 180.0° |
| C3 | C2 | C1 | C6 | 0.8° | 0.2° |
| C2 | C3 | C4 | H7 | 179.4° | 180.0° |
| C4 | C3 | C2 | C1 | 0.9° | 0.0° |
| C3 | C4 | C5 | H7 | 180.0° | 179.8° |
| C3 | C4 | C5 | C6 | 2.2° | 0.2° |
| C3 | C4 | C5 | N | 171.4° | 179.8° |
| C4 | C3 | C2 | H9 | 179.1° | 180.0° |
| C2 | C1 | C | C6 | 179.2° | 179.7° |
| C2 | C1 | C6 | C5 | 0.8° | 0.3° |
| C2 | C1 | C6 | H6 | 179.2° | 179.8° |
| C1 | C2 | C3 | H8 | 179.1° | 180.0° |
| C2 | C1 | C | H12 | 90.4° | 90.3° |
| C2 | C1 | C | H13 | 149.6° | 29.7° |
| C2 | C1 | C | H14 | 29.6° | 149.7° |
| C4 | C5 | C6 | C1 | 2.3° | 0.0° |
| C4 | C5 | C6 | N | 173.7° | 180.0° |
| C4 | C5 | N | C7 | 100.9° | 134.6° |
| C4 | C5 | C6 | H6 | 177.7° | 180.0° |
| C5 | C4 | C3 | H8 | 179.4° | 179.8° |
| C4 | C5 | N | H11 | 79.1° | 45.4° |
| O | C9 | C8 | H4 | 118.9° | 120.0° |
| O | C9 | C8 | H5 | 118.9° | 120.0° |
| O | C9 | C8 | N1 | 151.8° | 65.0° |
| O | C9 | C8 | H2 | 32.3° | 55.0° |
| O | C9 | C8 | H3 | 88.6° | 175.0° |
| O | C9 | H4 | H5 | 123.2° | 120.0° |
| C | C1 | C6 | C5 | 178.4° | 180.0° |
| C | C1 | C6 | H6 | 1.6° | 0.0° |
| C | C1 | C2 | H9 | 0.0° | 0.0° |
| C1 | C | H12 | H13 | 120.0° | 119.9° |
| C1 | C | H12 | H14 | 120.0° | 120.0° |
| C1 | C | H13 | H14 | 120.0° | 120.0° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C1 | C6 | C5 | N | 171.4° | 180.0° |
| C6 | C1 | C2 | H9 | 179.2° | 179.7° |
| C6 | C1 | C | H12 | 90.4° | 90.0° |
| C6 | C1 | C | H13 | 29.6° | 150.0° |
| C6 | C1 | C | H14 | 149.6° | 30.0° |
| C9 | C8 | N1 | H2 | 119.5° | 120.0° |
| C9 | C8 | N1 | H3 | 119.5° | 120.0° |
| C9 | C8 | N1 | C7 | 87.2° | 180.0° |
| C9 | C8 | N1 | H1 | 92.8° | 0.3° |
| C9 | C8 | H2 | H3 | 121.4° | 120.0° |
| C8 | C9 | H4 | H5 | 123.3° | 120.0° |
| C8 | C9 | O | H10 | 180.0° | 179.9° |
| C6 | C5 | N | C7 | 85.3° | 45.4° |
| C6 | C5 | C4 | H7 | 177.8° | 180.0° |
| C6 | C5 | N | H11 | 94.7° | 134.6° |
| C5 | N | C7 | N1 | 2.3° | 175.8° |
| C5 | N | C7 | H11 | 180.0° | 180.0° |
| C5 | N | C7 | S | 175.0° | 4.2° |
| N | C5 | C6 | H6 | 8.6° | 0.0° |
| N | C5 | C4 | H7 | 8.6° | 0.0° |
| C8 | N1 | C7 | H1 | 180.0° | 179.7° |
| C8 | N1 | C7 | N | 179.6° | 180.0° |
| C8 | N1 | C7 | S | 3.0° | 0.0° |
| N1 | C8 | H2 | H3 | 121.4° | 120.0° |
| N1 | C8 | C9 | H4 | 89.3° | 175.0° |
| N1 | C8 | C9 | H5 | 32.9° | 55.0° |
| N1 | C7 | N | S | 177.3° | 179.9° |
| C7 | N1 | C8 | H2 | 153.3° | 60.0° |
| C7 | N1 | C8 | H3 | 32.4° | 60.0° |
| N1 | C7 | N | H11 | 177.7° | 4.3° |
| N | C7 | N1 | H1 | 0.4° | 0.2° |
| S | C7 | N1 | H1 | 177.0° | 179.7° |
| S | C7 | N | H11 | 5.0° | 175.8° |
| H1 | N1 | C8 | H2 | 26.7° | 120.3° |
| H1 | N1 | C8 | H3 | 147.7° | 119.7° |
| H2 | C8 | C9 | H4 | 151.1° | 65.0° |
| H2 | C8 | C9 | H5 | 86.6° | 175.0° |
| H3 | C8 | C9 | H4 | 30.2° | 54.9° |
| H3 | C8 | C9 | H5 | 152.5° | 65.1° |
| H4 | C9 | O | H10 | 61.1° | 60.0° |
| H5 | C9 | O | H10 | 61.1° | 60.0° |
| H7 | C4 | C3 | H8 | 0.6° | 0.0° |
| H8 | C3 | C2 | H9 | 0.9° | 0.0° |
| H12 | C | H13 | H14 | 119.9° | 120.0° |
