VX2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F2 | C1 | sing | 1.40Å | 1.36Å | |
| F3 | C1 | sing | 1.40Å | 1.36Å | |
| C1 | F1 | sing | 1.40Å | 1.36Å | |
| C1 | C2 | sing | 1.51Å | 1.55Å | |
| C9 | N2 | doub | 1.33Å | 1.33Å | Aromatic |
| N2 | N1 | sing | 1.29Å | 1.32Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.49Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.46Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | C4 | doub | 1.38Å | 1.46Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | C5 | sing | 1.40Å | 1.47Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | C9 | sing | 1.41Å | 1.43Å | Aromatic |
| N5 | C9 | sing | 1.37Å | 1.42Å | Aromatic |
| C11 | C10 | doub | 1.36Å | 1.45Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| N3 | C12 | sing | 1.39Å | 1.38Å | |
| C12 | C11 | sing | 1.41Å | 1.45Å | Aromatic |
| C12 | N4 | doub | 1.31Å | 1.39Å | Aromatic |
| C18 | C13 | sing | 1.53Å | 1.54Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C13 | N3 | sing | 1.47Å | 1.44Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C7 | C2 | sing | 1.38Å | 1.47Å | Aromatic |
| C7 | C6 | doub | 1.40Å | 1.46Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | C15 | sing | 1.53Å | 1.52Å | |
| C15 | C14 | sing | 1.53Å | 1.52Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C8 | N1 | doub | 1.32Å | 1.36Å | Aromatic |
| C8 | C6 | sing | 1.48Å | 1.50Å | Aromatic |
| N5 | C8 | sing | 1.36Å | 1.41Å | Aromatic |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C17 | C16 | sing | 1.53Å | 1.52Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C17 | C18 | sing | 1.53Å | 1.52Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| N4 | N5 | sing | 1.40Å | 1.42Å | Aromatic |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F2 | C1 | F3 | 108.5° | 109.5° |
| F2 | C1 | F1 | 106.3° | 109.5° |
| F2 | C1 | C2 | 112.8° | 109.4° |
| F3 | C1 | F1 | 113.7° | 109.5° |
| F3 | C1 | C2 | 108.0° | 109.5° |
| F1 | C1 | C2 | 107.8° | 109.4° |
| C1 | C2 | C3 | 122.3° | 119.9° |
| C1 | C2 | C7 | 120.9° | 119.9° |
| C9 | N2 | N1 | 116.0° | 109.6° |
| N2 | C9 | C10 | 137.5° | 133.6° |
| N2 | C9 | N5 | 103.1° | 107.0° |
| N2 | N1 | C8 | 105.7° | 110.0° |
| C2 | C3 | C4 | 121.0° | 120.3° |
| C2 | C3 | H3 | 119.5° | 119.9° |
| C3 | C2 | C7 | 116.8° | 120.1° |
| C4 | C3 | H3 | 119.5° | 119.8° |
| C3 | C4 | C5 | 120.1° | 120.1° |
| C3 | C4 | H4 | 120.0° | 120.0° |
| C5 | C4 | H4 | 119.9° | 120.0° |
| C4 | C5 | C6 | 120.8° | 119.9° |
| C4 | C5 | H5 | 119.6° | 120.0° |
| C6 | C5 | H5 | 119.6° | 120.1° |
| C5 | C6 | C7 | 117.7° | 119.7° |
| C5 | C6 | C8 | 122.5° | 120.1° |
| C10 | C9 | N5 | 119.4° | 119.3° |
| C9 | C10 | C11 | 118.3° | 119.2° |
| C9 | C10 | H10 | 120.8° | 120.4° |
| C9 | N5 | C8 | 107.2° | 106.0° |
| C9 | N5 | N4 | 119.8° | 120.2° |
| C11 | C10 | H10 | 120.8° | 120.4° |
| C10 | C11 | C12 | 123.1° | 120.1° |
| C10 | C11 | H11 | 118.5° | 120.0° |
| N3 | C12 | C11 | 121.6° | 119.6° |
| N3 | C12 | N4 | 123.7° | 119.6° |
| C12 | N3 | C13 | 120.8° | 120.0° |
| C12 | N3 | HN3 | 105.9° | 120.0° |
| C11 | C12 | N4 | 114.7° | 120.8° |
| C12 | C11 | H11 | 118.5° | 119.9° |
| C12 | N4 | N5 | 124.8° | 120.5° |
| C18 | C13 | C14 | 113.3° | 109.5° |
| C18 | C13 | N3 | 110.5° | 109.5° |
| C18 | C13 | H13 | 105.7° | 109.5° |
| C13 | C18 | C17 | 111.8° | 109.5° |
| C13 | C18 | H18 | 108.7° | 109.5° |
| C13 | C18 | H18A | 108.2° | 109.5° |
| C14 | C13 | N3 | 108.0° | 109.4° |
| C14 | C13 | H13 | 108.2° | 109.4° |
| C13 | C14 | C15 | 112.2° | 109.5° |
| C13 | C14 | H14 | 108.6° | 109.5° |
| C13 | C14 | H14A | 108.0° | 109.4° |
| N3 | C13 | H13 | 111.1° | 109.5° |
| C13 | N3 | HN3 | 105.8° | 120.0° |
| C2 | C7 | C6 | 123.6° | 119.9° |
| C2 | C7 | H7 | 118.2° | 120.0° |
| C6 | C7 | H7 | 118.2° | 120.1° |
| C7 | C6 | C8 | 119.8° | 120.2° |
| C16 | C15 | C14 | 111.9° | 109.5° |
| C16 | C15 | H15 | 108.7° | 109.5° |
| C16 | C15 | H15A | 108.1° | 109.5° |
| C15 | C16 | C17 | 112.2° | 109.4° |
| C15 | C16 | H16 | 108.6° | 109.5° |
| C15 | C16 | H16A | 107.9° | 109.4° |
| C14 | C15 | H15 | 108.7° | 109.5° |
| C14 | C15 | H15A | 108.1° | 109.4° |
| C15 | C14 | H14 | 108.6° | 109.5° |
| C15 | C14 | H14A | 108.0° | 109.5° |
| H15 | C15 | H15A | 111.4° | 109.5° |
| N1 | C8 | C6 | 123.2° | 126.3° |
| N1 | C8 | N5 | 108.0° | 107.3° |
| C6 | C8 | N5 | 128.8° | 126.4° |
| C8 | N5 | N4 | 133.0° | 133.8° |
| H14 | C14 | H14A | 111.6° | 109.5° |
| C17 | C16 | H16 | 108.6° | 109.5° |
| C17 | C16 | H16A | 108.0° | 109.5° |
| C16 | C17 | C18 | 111.9° | 109.5° |
| C16 | C17 | H17 | 108.7° | 109.5° |
| C16 | C17 | H17A | 108.1° | 109.4° |
| H16 | C16 | H16A | 111.6° | 109.5° |
| C18 | C17 | H17 | 108.7° | 109.5° |
| C18 | C17 | H17A | 108.2° | 109.5° |
| C17 | C18 | H18 | 108.7° | 109.5° |
| C17 | C18 | H18A | 108.2° | 109.5° |
| H17 | C17 | H17A | 111.4° | 109.5° |
| H18 | C18 | H18A | 111.3° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F2 | C1 | F3 | F1 | 118.0° | 120.0° |
| F2 | C1 | F3 | C2 | 122.5° | 120.0° |
| F2 | C1 | F1 | C2 | 121.1° | 119.9° |
| F2 | C1 | C2 | C3 | 174.5° | 120.0° |
| F2 | C1 | C2 | C7 | 5.5° | 60.1° |
| F3 | C1 | F1 | C2 | 119.7° | 120.0° |
| F3 | C1 | C2 | C3 | 65.7° | 120.0° |
| F3 | C1 | C2 | C7 | 114.4° | 60.0° |
| F1 | C1 | C2 | C3 | 57.6° | 0.0° |
| F1 | C1 | C2 | C7 | 122.4° | 180.0° |
| C1 | C2 | C3 | C7 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 179.8° | 179.9° |
| C1 | C2 | C3 | H3 | 0.2° | 0.3° |
| C1 | C2 | C7 | C6 | 179.9° | 179.5° |
| C1 | C2 | C7 | H7 | 0.1° | 0.0° |
| N2 | C9 | C10 | N5 | 178.3° | 179.9° |
| N2 | C9 | C10 | C11 | 178.9° | 180.0° |
| N2 | C9 | C10 | H10 | 1.1° | 0.1° |
| C9 | N2 | N1 | C8 | 0.3° | 0.1° |
| N2 | C9 | N5 | C8 | 0.5° | 0.1° |
| N2 | C9 | N5 | N4 | 179.7° | 180.0° |
| N1 | N2 | C9 | C10 | 178.3° | 180.0° |
| N1 | N2 | C9 | N5 | 0.2° | 0.1° |
| N2 | N1 | C8 | C6 | 176.6° | 180.0° |
| N2 | N1 | C8 | N5 | 0.6° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.6° |
| C2 | C3 | C4 | C5 | 0.3° | 0.4° |
| C2 | C3 | C4 | H4 | 179.7° | 179.8° |
| C3 | C2 | C7 | C6 | 0.1° | 0.6° |
| C3 | C2 | C7 | H7 | 179.9° | 180.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.0° | 0.1° |
| C3 | C4 | C5 | H5 | 180.0° | 179.9° |
| C4 | C3 | C2 | C7 | 0.2° | 0.0° |
| H3 | C3 | C4 | C5 | 179.7° | 180.0° |
| H3 | C3 | C4 | H4 | 0.3° | 0.2° |
| H3 | C3 | C2 | C7 | 179.8° | 179.6° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.3° | 0.5° |
| C4 | C5 | C6 | C8 | 177.0° | 179.7° |
| H4 | C4 | C5 | C6 | 179.9° | 180.0° |
| H4 | C4 | C5 | H5 | 0.1° | 0.0° |
| C5 | C6 | C7 | C2 | 0.4° | 0.8° |
| C5 | C6 | C7 | C8 | 177.3° | 179.2° |
| C5 | C6 | C7 | H7 | 179.7° | 179.7° |
| C5 | C6 | C8 | N1 | 14.8° | 165.8° |
| C5 | C6 | C8 | N5 | 161.8° | 14.1° |
| H5 | C5 | C6 | C7 | 179.7° | 179.5° |
| H5 | C5 | C6 | C8 | 3.0° | 0.3° |
| C9 | C10 | C11 | H10 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 0.0° | 0.1° |
| C9 | C10 | C11 | H11 | 179.9° | 180.0° |
| C10 | C9 | N5 | C8 | 178.3° | 179.9° |
| C10 | C9 | N5 | N4 | 0.9° | 0.1° |
| N5 | C9 | C10 | C11 | 0.6° | 0.1° |
| N5 | C9 | C10 | H10 | 179.4° | 179.9° |
| C9 | N5 | N4 | C12 | 0.6° | 0.1° |
| C9 | N5 | C8 | N1 | 0.7° | 0.0° |
| C9 | N5 | C8 | C6 | 176.3° | 179.9° |
| C9 | N5 | C8 | N4 | 179.0° | 179.9° |
| C10 | C11 | C12 | N3 | 178.3° | 180.0° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | N4 | 0.3° | 0.1° |
| H10 | C10 | C11 | C12 | 180.0° | 180.0° |
| H10 | C10 | C11 | H11 | 0.1° | 0.1° |
| N3 | C12 | C11 | N4 | 178.7° | 179.9° |
| C12 | N3 | C13 | C18 | 148.7° | 85.0° |
| C12 | N3 | C13 | C14 | 86.8° | 155.0° |
| C12 | N3 | C13 | HN3 | 120.0° | 180.0° |
| C12 | N3 | C13 | H13 | 31.7° | 35.0° |
| N3 | C12 | C11 | H11 | 1.7° | 0.1° |
| N3 | C12 | N4 | N5 | 178.6° | 180.0° |
| C11 | C12 | N3 | C13 | 169.1° | 180.0° |
| C11 | C12 | N3 | HN3 | 70.9° | 0.0° |
| C11 | C12 | N4 | N5 | 0.0° | 0.1° |
| N4 | C12 | N3 | C13 | 9.5° | 0.1° |
| N4 | C12 | C11 | H11 | 179.7° | 180.0° |
| C12 | N4 | N5 | C8 | 178.3° | 180.0° |
| N4 | C12 | N3 | HN3 | 110.5° | 180.0° |
| C18 | C13 | C14 | N3 | 122.8° | 120.0° |
| C18 | C13 | C14 | H13 | 116.8° | 120.0° |
| C18 | C13 | N3 | H13 | 117.0° | 120.0° |
| C18 | C13 | C14 | C15 | 50.5° | 60.0° |
| C18 | C13 | N3 | HN3 | 91.3° | 95.0° |
| C18 | C13 | C14 | H14 | 170.5° | 180.0° |
| C18 | C13 | C14 | H14A | 68.4° | 60.0° |
| C13 | C18 | C17 | C16 | 52.2° | 60.0° |
| C13 | C18 | C17 | H18 | 120.0° | 120.0° |
| C13 | C18 | C17 | H18A | 119.0° | 120.0° |
| C13 | C18 | C17 | H17 | 67.8° | 60.0° |
| C13 | C18 | C17 | H17A | 171.2° | 180.0° |
| C13 | C18 | H18 | H18A | 119.0° | 120.0° |
| C14 | C13 | N3 | H13 | 118.6° | 120.0° |
| C13 | C14 | C15 | C16 | 52.2° | 60.0° |
| C13 | C14 | C15 | H14 | 120.0° | 120.1° |
| C13 | C14 | C15 | H14A | 118.9° | 119.9° |
| C13 | C14 | C15 | H15 | 172.2° | 60.0° |
| C13 | C14 | C15 | H15A | 66.7° | 180.0° |
| C14 | C13 | N3 | HN3 | 33.1° | 25.0° |
| C13 | C14 | H14 | H14A | 118.9° | 120.0° |
| C14 | C13 | C18 | C17 | 50.5° | 60.0° |
| C14 | C13 | C18 | H18 | 69.5° | 60.0° |
| C14 | C13 | C18 | H18A | 169.6° | 180.0° |
| N3 | C13 | C14 | C15 | 173.2° | 180.0° |
| N3 | C13 | C14 | H14 | 66.8° | 60.0° |
| N3 | C13 | C14 | H14A | 54.4° | 60.0° |
| N3 | C13 | C18 | C17 | 171.9° | 180.0° |
| N3 | C13 | C18 | H18 | 51.9° | 60.0° |
| N3 | C13 | C18 | H18A | 69.0° | 60.0° |
| H13 | C13 | C14 | C15 | 66.4° | 60.0° |
| H13 | C13 | N3 | HN3 | 151.7° | 145.0° |
| H13 | C13 | C14 | H14 | 53.6° | 60.0° |
| H13 | C13 | C14 | H14A | 174.8° | 180.0° |
| H13 | C13 | C18 | C17 | 67.8° | 60.0° |
| H13 | C13 | C18 | H18 | 172.2° | 180.0° |
| H13 | C13 | C18 | H18A | 51.3° | 60.0° |
| C2 | C7 | C6 | H7 | 180.0° | 179.5° |
| C2 | C7 | C6 | C8 | 177.0° | 180.0° |
| C7 | C6 | C8 | N1 | 168.0° | 15.0° |
| C7 | C6 | C8 | N5 | 15.4° | 165.1° |
| H7 | C7 | C6 | C8 | 3.0° | 0.5° |
| C16 | C15 | C14 | H15 | 120.0° | 120.0° |
| C16 | C15 | C14 | H15A | 119.0° | 120.0° |
| C16 | C15 | H15 | H15A | 119.0° | 120.0° |
| C16 | C15 | C14 | H14 | 172.3° | 180.0° |
| C16 | C15 | C14 | H14A | 66.6° | 60.0° |
| C15 | C16 | C17 | H16 | 120.0° | 120.0° |
| C15 | C16 | C17 | H16A | 118.8° | 119.9° |
| C15 | C16 | H16 | H16A | 118.9° | 120.0° |
| C15 | C16 | C17 | C18 | 55.0° | 60.0° |
| C15 | C16 | C17 | H17 | 65.0° | 60.0° |
| C15 | C16 | C17 | H17A | 174.0° | 180.0° |
| C14 | C15 | H15 | H15A | 119.0° | 120.0° |
| C15 | C14 | H14 | H14A | 118.9° | 120.0° |
| C14 | C15 | C16 | C17 | 54.8° | 60.0° |
| C14 | C15 | C16 | H16 | 174.8° | 180.0° |
| C14 | C15 | C16 | H16A | 64.0° | 60.0° |
| H15 | C15 | C14 | H14 | 67.7° | 60.0° |
| H15 | C15 | C14 | H14A | 53.4° | 180.0° |
| H15 | C15 | C16 | C17 | 174.8° | 60.0° |
| H15 | C15 | C16 | H16 | 65.2° | 60.0° |
| H15 | C15 | C16 | H16A | 56.0° | 180.0° |
| H15A | C15 | C14 | H14 | 53.3° | 60.0° |
| H15A | C15 | C14 | H14A | 174.4° | 60.0° |
| H15A | C15 | C16 | C17 | 64.2° | 179.9° |
| H15A | C15 | C16 | H16 | 55.8° | 60.0° |
| H15A | C15 | C16 | H16A | 177.0° | 60.0° |
| N1 | C8 | C6 | N5 | 176.6° | 179.9° |
| N1 | C8 | N5 | N4 | 179.7° | 179.9° |
| C6 | C8 | N5 | N4 | 2.7° | 0.0° |
| C17 | C16 | H16 | H16A | 118.9° | 120.0° |
| C16 | C17 | C18 | H17 | 120.0° | 120.0° |
| C16 | C17 | C18 | H17A | 119.0° | 120.0° |
| C16 | C17 | H17 | H17A | 119.0° | 120.0° |
| C16 | C17 | C18 | H18 | 67.8° | 60.0° |
| C16 | C17 | C18 | H18A | 171.3° | 180.0° |
| H16 | C16 | C17 | C18 | 175.0° | 180.0° |
| H16 | C16 | C17 | H17 | 55.0° | 60.0° |
| H16 | C16 | C17 | H17A | 66.0° | 60.0° |
| H16A | C16 | C17 | C18 | 63.8° | 59.9° |
| H16A | C16 | C17 | H17 | 176.2° | 179.9° |
| H16A | C16 | C17 | H17A | 55.2° | 60.1° |
| C18 | C17 | H17 | H17A | 119.0° | 120.0° |
| C17 | C18 | H18 | H18A | 119.1° | 120.0° |
| H17 | C17 | C18 | H18 | 172.3° | 180.0° |
| H17 | C17 | C18 | H18A | 51.3° | 60.0° |
| H17A | C17 | C18 | H18 | 51.2° | 60.0° |
| H17A | C17 | C18 | H18A | 69.7° | 60.0° |
