VX3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C3 | doub | 1.22Å | 1.34Å | |
| C17 | C16 | sing | 1.48Å | 1.49Å | Aromatic |
| C9 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C23 | sing | 1.47Å | 1.47Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C5 | C3 | sing | 1.47Å | 1.47Å | |
| C3 | O4 | sing | 1.35Å | 1.23Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C6 | C5 | sing | 1.41Å | 1.42Å | Aromatic |
| C5 | C26 | doub | 1.39Å | 1.40Å | Aromatic |
| N7 | C6 | sing | 1.37Å | 1.37Å | Aromatic |
| C23 | C6 | doub | 1.41Å | 1.40Å | Aromatic |
| C9 | N7 | sing | 1.37Å | 1.37Å | Aromatic |
| C10 | C9 | sing | 1.48Å | 1.49Å | Aromatic |
| C11 | C10 | doub | 1.40Å | 1.41Å | Aromatic |
| C15 | C10 | sing | 1.40Å | 1.41Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C22 | C17 | sing | 1.40Å | 1.42Å | Aromatic |
| C17 | C18 | doub | 1.40Å | 1.40Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C21 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | C24 | sing | 1.39Å | 1.40Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.38Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C25 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| N7 | HN7 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C3 | C5 | 118.4° | 120.0° |
| O2 | C3 | O4 | 120.1° | 120.0° |
| C17 | C16 | C9 | 129.1° | 126.8° |
| C17 | C16 | C23 | 124.6° | 126.8° |
| C16 | C17 | C22 | 117.5° | 120.1° |
| C16 | C17 | C18 | 123.5° | 120.1° |
| C9 | C16 | C23 | 106.1° | 106.4° |
| C16 | C9 | N7 | 109.0° | 109.1° |
| C16 | C9 | C10 | 127.3° | 125.4° |
| C16 | C23 | C6 | 106.7° | 106.3° |
| C16 | C23 | C24 | 133.5° | 133.6° |
| C20 | C19 | C18 | 121.0° | 120.2° |
| C20 | C19 | H19 | 119.5° | 119.9° |
| C19 | C20 | C21 | 120.3° | 120.3° |
| C19 | C20 | H20 | 119.8° | 119.9° |
| C18 | C19 | H19 | 119.5° | 119.9° |
| C19 | C18 | C17 | 119.4° | 119.8° |
| C19 | C18 | H18 | 120.3° | 120.1° |
| C5 | C3 | O4 | 121.5° | 120.0° |
| C3 | C5 | C6 | 119.7° | 120.2° |
| C3 | C5 | C26 | 120.7° | 120.2° |
| C3 | O4 | HO4 | 109.5° | 117.0° |
| C6 | C5 | C26 | 119.5° | 119.6° |
| C5 | C6 | N7 | 133.3° | 132.9° |
| C5 | C6 | C23 | 119.2° | 119.2° |
| C5 | C26 | C25 | 120.5° | 120.5° |
| C5 | C26 | H26 | 119.8° | 119.8° |
| N7 | C6 | C23 | 107.5° | 107.9° |
| C6 | N7 | C9 | 110.8° | 110.3° |
| C6 | N7 | HN7 | 124.6° | 124.8° |
| C6 | C23 | C24 | 119.8° | 120.2° |
| N7 | C9 | C10 | 123.7° | 125.5° |
| C9 | N7 | HN7 | 124.6° | 124.9° |
| C9 | C10 | C11 | 120.4° | 120.2° |
| C9 | C10 | C15 | 120.0° | 120.2° |
| C11 | C10 | C15 | 119.6° | 119.7° |
| C10 | C11 | C12 | 119.7° | 119.9° |
| C10 | C11 | H11 | 120.1° | 120.0° |
| C10 | C15 | C14 | 119.9° | 119.8° |
| C10 | C15 | H15 | 120.1° | 120.1° |
| C12 | C11 | H11 | 120.2° | 120.1° |
| C11 | C12 | C13 | 120.0° | 120.2° |
| C11 | C12 | H12 | 120.0° | 119.9° |
| C13 | C12 | H12 | 120.0° | 119.9° |
| C12 | C13 | C14 | 120.4° | 120.3° |
| C12 | C13 | H13 | 119.8° | 119.9° |
| C14 | C13 | H13 | 119.8° | 119.8° |
| C13 | C14 | C15 | 120.3° | 120.2° |
| C13 | C14 | H14 | 119.8° | 119.9° |
| C15 | C14 | H14 | 119.8° | 119.9° |
| C14 | C15 | H15 | 120.1° | 120.1° |
| C22 | C17 | C18 | 118.7° | 119.8° |
| C17 | C22 | C21 | 121.4° | 119.9° |
| C17 | C22 | H22 | 119.3° | 120.1° |
| C17 | C18 | H18 | 120.3° | 120.1° |
| C21 | C20 | H20 | 119.8° | 119.8° |
| C20 | C21 | C22 | 119.1° | 120.1° |
| C20 | C21 | H21 | 120.4° | 120.0° |
| C22 | C21 | H21 | 120.5° | 119.9° |
| C21 | C22 | H22 | 119.3° | 120.1° |
| C23 | C24 | C25 | 121.1° | 120.0° |
| C23 | C24 | H24 | 119.4° | 120.0° |
| C25 | C24 | H24 | 119.5° | 120.0° |
| C24 | C25 | C26 | 119.9° | 120.6° |
| C24 | C25 | H25 | 120.1° | 119.7° |
| C26 | C25 | H25 | 120.0° | 119.7° |
| C25 | C26 | H26 | 119.8° | 119.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C3 | C5 | O4 | 176.7° | 180.0° |
| O2 | C3 | O4 | HO4 | 0.0° | 0.0° |
| O2 | C3 | C5 | C6 | 10.0° | 0.0° |
| O2 | C3 | C5 | C26 | 173.6° | 180.0° |
| C17 | C16 | C9 | C23 | 174.3° | 179.7° |
| C16 | C17 | C18 | C19 | 177.1° | 180.0° |
| C17 | C16 | C23 | C6 | 175.7° | 179.7° |
| C17 | C16 | C9 | N7 | 175.6° | 179.8° |
| C17 | C16 | C9 | C10 | 6.3° | 0.3° |
| C16 | C17 | C22 | C18 | 174.9° | 179.5° |
| C16 | C17 | C18 | H18 | 2.9° | 0.0° |
| C16 | C17 | C22 | C21 | 177.7° | 180.0° |
| C16 | C17 | C22 | H22 | 2.3° | 0.3° |
| C17 | C16 | C23 | C24 | 4.9° | 0.3° |
| C16 | C9 | N7 | C6 | 1.1° | 0.1° |
| C9 | C16 | C23 | C6 | 1.0° | 0.0° |
| C16 | C9 | N7 | C10 | 178.1° | 180.0° |
| C16 | C9 | C10 | C11 | 34.0° | 46.9° |
| C16 | C9 | C10 | C15 | 148.1° | 133.4° |
| C9 | C16 | C17 | C22 | 45.1° | 66.5° |
| C9 | C16 | C17 | C18 | 140.2° | 114.0° |
| C9 | C16 | C23 | C24 | 179.6° | 180.0° |
| C16 | C9 | N7 | HN7 | 178.9° | 180.0° |
| C16 | C23 | C6 | C5 | 179.7° | 180.0° |
| C16 | C23 | C6 | N7 | 0.4° | 0.0° |
| C16 | C23 | C6 | C24 | 179.5° | 180.0° |
| C23 | C16 | C9 | N7 | 1.3° | 0.0° |
| C23 | C16 | C9 | C10 | 179.3° | 180.0° |
| C23 | C16 | C17 | C22 | 128.3° | 113.1° |
| C23 | C16 | C17 | C18 | 46.4° | 66.3° |
| C16 | C23 | C24 | C25 | 179.3° | 180.0° |
| C16 | C23 | C24 | H24 | 0.7° | 0.0° |
| C20 | C19 | C18 | H19 | 180.0° | 179.7° |
| C20 | C19 | C18 | C17 | 1.0° | 0.3° |
| C20 | C19 | C18 | H18 | 179.0° | 179.8° |
| C19 | C20 | C21 | H20 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 0.1° | 0.1° |
| C19 | C20 | C21 | H21 | 179.8° | 180.0° |
| C19 | C18 | C17 | C22 | 2.5° | 0.6° |
| C19 | C18 | C17 | H18 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.3° | 0.0° |
| C18 | C19 | C20 | H20 | 179.7° | 180.0° |
| H19 | C19 | C18 | C17 | 179.0° | 180.0° |
| H19 | C19 | C18 | H18 | 1.0° | 0.0° |
| H19 | C19 | C20 | C21 | 179.7° | 179.7° |
| H19 | C19 | C20 | H20 | 0.3° | 0.3° |
| C5 | C3 | O4 | HO4 | 176.7° | 180.0° |
| C3 | C5 | C6 | C26 | 176.5° | 180.0° |
| C3 | C5 | C6 | N7 | 2.7° | 0.1° |
| C3 | C5 | C6 | C23 | 177.1° | 180.0° |
| C3 | C5 | C26 | C25 | 178.1° | 180.0° |
| C3 | C5 | C26 | H26 | 1.8° | 0.0° |
| O4 | C3 | C5 | C6 | 166.7° | 180.0° |
| O4 | C3 | C5 | C26 | 9.7° | 0.0° |
| C5 | C6 | N7 | C23 | 179.8° | 179.9° |
| C5 | C6 | N7 | C9 | 179.4° | 180.0° |
| C5 | C6 | C23 | C24 | 0.3° | 0.0° |
| C6 | C5 | C26 | C25 | 1.7° | 0.0° |
| C6 | C5 | C26 | H26 | 178.3° | 180.0° |
| C5 | C6 | N7 | HN7 | 0.6° | 0.1° |
| C26 | C5 | C6 | N7 | 179.2° | 179.9° |
| C26 | C5 | C6 | C23 | 0.6° | 0.0° |
| C5 | C26 | C25 | C24 | 2.0° | 0.0° |
| C5 | C26 | C25 | H26 | 180.0° | 180.0° |
| C5 | C26 | C25 | H25 | 178.0° | 180.0° |
| C6 | N7 | C9 | HN7 | 180.0° | 179.9° |
| C6 | N7 | C9 | C10 | 179.2° | 180.0° |
| N7 | C6 | C23 | C24 | 179.9° | 180.0° |
| C23 | C6 | N7 | C9 | 0.4° | 0.1° |
| C6 | C23 | C24 | C25 | 0.0° | 0.0° |
| C6 | C23 | C24 | H24 | 180.0° | 180.0° |
| C23 | C6 | N7 | HN7 | 179.6° | 180.0° |
| N7 | C9 | C10 | C11 | 143.8° | 133.1° |
| N7 | C9 | C10 | C15 | 34.2° | 46.6° |
| C9 | C10 | C11 | C15 | 178.0° | 179.7° |
| C9 | C10 | C11 | C12 | 179.5° | 180.0° |
| C9 | C10 | C11 | H11 | 0.5° | 0.0° |
| C9 | C10 | C15 | C14 | 179.5° | 179.7° |
| C9 | C10 | C15 | H15 | 0.5° | 0.3° |
| C10 | C9 | N7 | HN7 | 0.8° | 0.1° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.4° | 0.0° |
| C10 | C11 | C12 | H12 | 179.5° | 180.0° |
| C11 | C10 | C15 | C14 | 1.6° | 0.6° |
| C11 | C10 | C15 | H15 | 178.4° | 179.9° |
| C15 | C10 | C11 | C12 | 1.6° | 0.3° |
| C15 | C10 | C11 | H11 | 178.5° | 179.7° |
| C10 | C15 | C14 | C13 | 0.4° | 0.6° |
| C10 | C15 | C14 | H15 | 180.0° | 179.3° |
| C10 | C15 | C14 | H14 | 179.6° | 179.7° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.7° | 0.0° |
| C11 | C12 | C13 | H13 | 179.3° | 180.0° |
| H11 | C11 | C12 | C13 | 179.6° | 180.0° |
| H11 | C11 | C12 | H12 | 0.4° | 0.0° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.7° | 0.4° |
| C12 | C13 | C14 | H14 | 179.2° | 180.0° |
| H12 | C12 | C13 | C14 | 179.3° | 180.0° |
| H12 | C12 | C13 | H13 | 0.7° | 0.0° |
| C13 | C14 | C15 | H14 | 180.0° | 179.7° |
| C13 | C14 | C15 | H15 | 179.6° | 180.0° |
| H13 | C13 | C14 | C15 | 179.2° | 179.7° |
| H13 | C13 | C14 | H14 | 0.8° | 0.0° |
| H14 | C14 | C15 | H15 | 0.4° | 0.4° |
| C22 | C17 | C18 | H18 | 177.5° | 179.5° |
| C17 | C22 | C21 | C20 | 1.4° | 0.2° |
| C17 | C22 | C21 | H22 | 180.0° | 179.7° |
| C17 | C22 | C21 | H21 | 178.6° | 179.7° |
| C18 | C17 | C22 | C21 | 2.7° | 0.5° |
| C18 | C17 | C22 | H22 | 177.3° | 179.8° |
| C20 | C21 | C22 | H21 | 180.0° | 179.9° |
| C20 | C21 | C22 | H22 | 178.6° | 179.9° |
| H20 | C20 | C21 | C22 | 179.9° | 180.0° |
| H20 | C20 | C21 | H21 | 0.2° | 0.1° |
| H21 | C21 | C22 | H22 | 1.4° | 0.0° |
| C23 | C24 | C25 | H24 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 1.1° | 0.0° |
| C23 | C24 | C25 | H25 | 178.9° | 180.0° |
| C24 | C25 | C26 | H25 | 180.0° | 180.0° |
| C24 | C25 | C26 | H26 | 178.0° | 180.0° |
| H24 | C24 | C25 | C26 | 178.9° | 180.0° |
| H24 | C24 | C25 | H25 | 1.1° | 0.0° |
| H25 | C25 | C26 | H26 | 2.0° | 0.0° |
