VO2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | C3 | sing | 1.51Å | 1.50Å | |
| C3 | N2 | sing | 1.32Å | 1.44Å | Aromatic |
| C3 | C4 | doub | 1.33Å | 1.34Å | Aromatic |
| N2 | C1 | doub | 1.30Å | 1.34Å | Aromatic |
| C4 | S5 | sing | 1.76Å | 1.82Å | Aromatic |
| C1 | N7 | sing | 1.39Å | 1.31Å | |
| C1 | S5 | sing | 1.71Å | 1.80Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.40Å | Aromatic |
| N7 | C8 | sing | 1.39Å | 1.35Å | |
| C17 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
| O14 | C15 | sing | 1.43Å | 1.44Å | |
| O14 | C13 | sing | 1.36Å | 1.39Å | |
| C16 | C15 | sing | 1.51Å | 1.53Å | |
| C16 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| C8 | C13 | doub | 1.40Å | 1.39Å | Aromatic |
| C8 | N9 | sing | 1.32Å | 1.35Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| N9 | C10 | doub | 1.32Å | 1.35Å | Aromatic |
| C12 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | C28 | sing | 1.51Å | 1.54Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| N7 | H5 | sing | 0.97Å | 1.00Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C17 | H10 | sing | 1.08Å | 1.08Å | |
| C18 | H11 | sing | 1.08Å | 1.08Å | |
| C19 | H12 | sing | 1.08Å | 1.08Å | |
| C20 | H13 | sing | 1.08Å | 1.08Å | |
| C21 | H14 | sing | 1.08Å | 1.08Å | |
| C28 | H15 | sing | 1.09Å | 1.10Å | |
| C28 | H16 | sing | 1.09Å | 1.10Å | |
| C28 | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C3 | N2 | 122.7° | 122.7° |
| C6 | C3 | C4 | 127.1° | 122.7° |
| C3 | C6 | H2 | 109.5° | 109.5° |
| C3 | C6 | H3 | 109.5° | 109.5° |
| C3 | C6 | H4 | 109.5° | 109.4° |
| N2 | C3 | C4 | 110.1° | 114.6° |
| C3 | N2 | C1 | 116.8° | 116.9° |
| C3 | C4 | S5 | 114.1° | 108.1° |
| C3 | C4 | H1 | 123.0° | 126.0° |
| N2 | C1 | N7 | 124.0° | 124.9° |
| N2 | C1 | S5 | 111.2° | 110.1° |
| C4 | S5 | C1 | 87.7° | 90.3° |
| S5 | C4 | H1 | 122.9° | 126.0° |
| N7 | C1 | S5 | 124.7° | 125.0° |
| C1 | N7 | C8 | 123.0° | 120.0° |
| C1 | N7 | H5 | 118.5° | 120.0° |
| C17 | C18 | C19 | 119.9° | 120.0° |
| C18 | C17 | C16 | 119.9° | 120.0° |
| C18 | C17 | H10 | 120.0° | 120.0° |
| C17 | C18 | H11 | 120.1° | 120.0° |
| C18 | C19 | C20 | 120.1° | 120.0° |
| C19 | C18 | H11 | 120.1° | 120.0° |
| C18 | C19 | H12 | 119.9° | 120.0° |
| N7 | C8 | C13 | 119.8° | 119.7° |
| N7 | C8 | N9 | 120.4° | 119.7° |
| C8 | N7 | H5 | 118.5° | 120.0° |
| C17 | C16 | C15 | 120.0° | 120.0° |
| C17 | C16 | C21 | 120.1° | 120.0° |
| C16 | C17 | H10 | 120.0° | 120.0° |
| C19 | C20 | C21 | 119.9° | 120.0° |
| C20 | C19 | H12 | 119.9° | 120.0° |
| C19 | C20 | H13 | 120.0° | 120.0° |
| C15 | O14 | C13 | 115.4° | 117.0° |
| O14 | C15 | C16 | 108.7° | 109.4° |
| O14 | C15 | H8 | 109.6° | 109.5° |
| O14 | C15 | H9 | 109.7° | 109.5° |
| O14 | C13 | C8 | 119.6° | 120.5° |
| O14 | C13 | C12 | 120.7° | 120.5° |
| C15 | C16 | C21 | 119.9° | 120.0° |
| C16 | C15 | H8 | 109.7° | 109.5° |
| C16 | C15 | H9 | 109.7° | 109.5° |
| C16 | C21 | C20 | 120.0° | 120.0° |
| C16 | C21 | H14 | 120.0° | 120.0° |
| C13 | C8 | N9 | 119.8° | 120.6° |
| C8 | C13 | C12 | 119.8° | 119.0° |
| C8 | N9 | C10 | 122.2° | 121.7° |
| C21 | C20 | H13 | 120.0° | 120.0° |
| C20 | C21 | H14 | 120.0° | 120.0° |
| C13 | C12 | C11 | 119.2° | 118.4° |
| C13 | C12 | H7 | 120.4° | 120.8° |
| N9 | C10 | C11 | 119.9° | 121.0° |
| N9 | C10 | H6 | 120.0° | 119.5° |
| C12 | C11 | C10 | 119.2° | 119.4° |
| C12 | C11 | C28 | 120.4° | 120.3° |
| C11 | C12 | H7 | 120.4° | 120.8° |
| C10 | C11 | C28 | 120.4° | 120.3° |
| C11 | C10 | H6 | 120.0° | 119.6° |
| C11 | C28 | H15 | 109.5° | 109.5° |
| C11 | C28 | H16 | 109.5° | 109.5° |
| C11 | C28 | H17 | 109.5° | 109.5° |
| H2 | C6 | H3 | 109.5° | 109.5° |
| H2 | C6 | H4 | 109.5° | 109.5° |
| H3 | C6 | H4 | 109.5° | 109.5° |
| H8 | C15 | H9 | 109.5° | 109.5° |
| H15 | C28 | H16 | 109.5° | 109.5° |
| H15 | C28 | H17 | 109.4° | 109.4° |
| H16 | C28 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C3 | N2 | C4 | 179.9° | 179.9° |
| C6 | C3 | N2 | C1 | 179.9° | 180.0° |
| C6 | C3 | C4 | S5 | 179.7° | 179.8° |
| C6 | C3 | C4 | H1 | 0.3° | 0.0° |
| C3 | C6 | H2 | H3 | 120.0° | 120.0° |
| C3 | C6 | H2 | H4 | 120.0° | 120.0° |
| C3 | C6 | H3 | H4 | 120.0° | 120.0° |
| N2 | C3 | C4 | S5 | 0.2° | 0.3° |
| C3 | N2 | C1 | N7 | 180.0° | 180.0° |
| C3 | N2 | C1 | S5 | 0.1° | 0.2° |
| N2 | C3 | C4 | H1 | 179.7° | 180.0° |
| N2 | C3 | C6 | H2 | 0.0° | 90.0° |
| N2 | C3 | C6 | H3 | 120.0° | 149.9° |
| N2 | C3 | C6 | H4 | 120.0° | 29.9° |
| C4 | C3 | N2 | C1 | 0.1° | 0.0° |
| C3 | C4 | S5 | H1 | 180.0° | 179.8° |
| C3 | C4 | S5 | C1 | 0.3° | 0.3° |
| C4 | C3 | C6 | H2 | 179.9° | 90.0° |
| C4 | C3 | C6 | H3 | 60.1° | 30.0° |
| C4 | C3 | C6 | H4 | 60.0° | 150.0° |
| N2 | C1 | S5 | C4 | 0.2° | 0.3° |
| N2 | C1 | N7 | S5 | 179.8° | 179.7° |
| N2 | C1 | N7 | C8 | 179.6° | 179.7° |
| N2 | C1 | N7 | H5 | 0.4° | 0.3° |
| C4 | S5 | C1 | N7 | 179.9° | 180.0° |
| C1 | N7 | C8 | H5 | 180.0° | 180.0° |
| C1 | N7 | C8 | C13 | 179.6° | 180.0° |
| C1 | N7 | C8 | N9 | 0.3° | 0.2° |
| S5 | C1 | N7 | C8 | 0.2° | 0.0° |
| C1 | S5 | C4 | H1 | 179.7° | 179.9° |
| S5 | C1 | N7 | H5 | 179.8° | 180.0° |
| C17 | C18 | C19 | H11 | 180.0° | 180.0° |
| C18 | C17 | C16 | H10 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 0.1° | 0.0° |
| C18 | C17 | C16 | C15 | 179.8° | 180.0° |
| C18 | C17 | C16 | C21 | 0.2° | 0.2° |
| C17 | C18 | C19 | H12 | 179.9° | 179.9° |
| C19 | C18 | C17 | C16 | 0.2° | 0.0° |
| C18 | C19 | C20 | H12 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.0° | 0.2° |
| C19 | C18 | C17 | H10 | 179.8° | 179.9° |
| C18 | C19 | C20 | H13 | 180.0° | 180.0° |
| N7 | C8 | C13 | O14 | 0.3° | 0.0° |
| N7 | C8 | C13 | N9 | 179.3° | 179.7° |
| N7 | C8 | C13 | C12 | 179.4° | 179.8° |
| N7 | C8 | N9 | C10 | 179.4° | 180.0° |
| C17 | C16 | C15 | O14 | 114.8° | 89.8° |
| C17 | C16 | C15 | C21 | 179.6° | 179.8° |
| C17 | C16 | C21 | C20 | 0.2° | 0.5° |
| C17 | C16 | C15 | H8 | 5.0° | 150.2° |
| C17 | C16 | C15 | H9 | 125.3° | 30.2° |
| C16 | C17 | C18 | H11 | 179.8° | 180.0° |
| C17 | C16 | C21 | H14 | 179.8° | 179.8° |
| C19 | C20 | C21 | C16 | 0.1° | 0.5° |
| C19 | C20 | C21 | H13 | 180.0° | 179.8° |
| C20 | C19 | C18 | H11 | 179.9° | 180.0° |
| C19 | C20 | C21 | H14 | 179.9° | 179.8° |
| O14 | C15 | C16 | H8 | 119.8° | 120.0° |
| O14 | C15 | C16 | H9 | 119.9° | 120.0° |
| O14 | C15 | C16 | C21 | 64.7° | 90.0° |
| C15 | O14 | C13 | C8 | 177.3° | 180.0° |
| C15 | O14 | C13 | C12 | 2.4° | 0.2° |
| O14 | C15 | H8 | H9 | 120.4° | 120.0° |
| C13 | O14 | C15 | C16 | 110.7° | 180.0° |
| O14 | C13 | C8 | C12 | 179.7° | 179.8° |
| O14 | C13 | C8 | N9 | 179.6° | 179.7° |
| O14 | C13 | C12 | C11 | 179.6° | 179.8° |
| O14 | C13 | C12 | H7 | 0.4° | 0.1° |
| C13 | O14 | C15 | H8 | 129.5° | 60.0° |
| C13 | O14 | C15 | H9 | 9.2° | 60.0° |
| C15 | C16 | C21 | C20 | 179.7° | 179.7° |
| C16 | C15 | H8 | H9 | 120.4° | 120.0° |
| C15 | C16 | C17 | H10 | 0.2° | 0.1° |
| C15 | C16 | C21 | H14 | 0.3° | 0.0° |
| C16 | C21 | C20 | H14 | 180.0° | 179.7° |
| C21 | C16 | C15 | H8 | 175.4° | 30.0° |
| C21 | C16 | C15 | H9 | 55.2° | 150.0° |
| C21 | C16 | C17 | H10 | 179.8° | 179.7° |
| C16 | C21 | C20 | H13 | 179.9° | 179.7° |
| C13 | C8 | N9 | C10 | 0.1° | 0.2° |
| C8 | C13 | C12 | C11 | 0.0° | 0.5° |
| C13 | C8 | N7 | H5 | 0.4° | 0.0° |
| C8 | C13 | C12 | H7 | 180.0° | 179.7° |
| N9 | C8 | C13 | C12 | 0.1° | 0.5° |
| C8 | N9 | C10 | C11 | 0.1° | 0.1° |
| N9 | C8 | N7 | H5 | 179.7° | 179.8° |
| C8 | N9 | C10 | H6 | 180.0° | 180.0° |
| C21 | C20 | C19 | H12 | 180.0° | 179.8° |
| C13 | C12 | C11 | H7 | 180.0° | 179.8° |
| C13 | C12 | C11 | C10 | 0.0° | 0.2° |
| C13 | C12 | C11 | C28 | 180.0° | 179.8° |
| N9 | C10 | C11 | C12 | 0.1° | 0.1° |
| N9 | C10 | C11 | H6 | 180.0° | 179.9° |
| N9 | C10 | C11 | C28 | 180.0° | 179.9° |
| C12 | C11 | C10 | C28 | 180.0° | 180.0° |
| C12 | C11 | C10 | H6 | 180.0° | 180.0° |
| C12 | C11 | C28 | H15 | 90.0° | 90.0° |
| C12 | C11 | C28 | H16 | 150.0° | 30.0° |
| C12 | C11 | C28 | H17 | 30.0° | 150.0° |
| C10 | C11 | C12 | H7 | 180.0° | 180.0° |
| C10 | C11 | C28 | H15 | 90.0° | 89.9° |
| C10 | C11 | C28 | H16 | 30.0° | 150.0° |
| C10 | C11 | C28 | H17 | 150.0° | 30.0° |
| C28 | C11 | C10 | H6 | 0.0° | 0.0° |
| C28 | C11 | C12 | H7 | 0.0° | 0.0° |
| C11 | C28 | H15 | H16 | 120.0° | 120.1° |
| C11 | C28 | H15 | H17 | 120.0° | 120.0° |
| C11 | C28 | H16 | H17 | 120.0° | 120.0° |
| H2 | C6 | H3 | H4 | 120.0° | 120.0° |
| H10 | C17 | C18 | H11 | 0.2° | 0.1° |
| H11 | C18 | C19 | H12 | 0.1° | 0.0° |
| H12 | C19 | C20 | H13 | 0.1° | 0.0° |
| H13 | C20 | C21 | H14 | 0.1° | 0.0° |
| H15 | C28 | H16 | H17 | 120.0° | 120.0° |
