VWB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.38Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.53Å | 1.52Å | |
| C7 | O2 | sing | 1.43Å | 1.39Å | |
| C8 | O2 | sing | 1.36Å | 1.39Å | |
| C8 | C13 | doub | 1.39Å | 1.38Å | Aromatic |
| O1 | C1 | doub | 1.21Å | 1.18Å | |
| C12 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| C6 | C1 | sing | 1.51Å | 1.52Å | |
| C13 | O3 | sing | 1.36Å | 1.39Å | |
| C1 | N1 | sing | 1.35Å | 1.45Å | |
| O3 | C14 | sing | 1.36Å | 1.39Å | |
| N1 | C5 | sing | 1.47Å | 1.44Å | |
| N1 | C2 | sing | 1.47Å | 1.44Å | |
| C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.54Å | 1.53Å | |
| C14 | C19 | sing | 1.41Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.55Å | 1.52Å | |
| C16 | C17 | doub | 1.36Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.55Å | 1.53Å | |
| C19 | C20 | doub | 1.41Å | 1.38Å | Aromatic |
| C19 | C18 | sing | 1.42Å | 1.38Å | Aromatic |
| C20 | C21 | sing | 1.36Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.41Å | 1.38Å | Aromatic |
| C18 | C24 | doub | 1.40Å | 1.38Å | Aromatic |
| C21 | C22 | doub | 1.41Å | 1.38Å | Aromatic |
| C24 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C22 | C23 | sing | 1.43Å | 1.52Å | |
| C23 | N2 | trip | 1.14Å | 1.13Å | |
| C24 | H1 | sing | 1.08Å | 1.08Å | |
| C21 | H2 | sing | 1.08Å | 1.08Å | |
| C20 | H3 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H11 | sing | 1.09Å | 1.10Å | |
| C2 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | H13 | sing | 1.09Å | 1.10Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å | |
| C7 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.08Å | 1.08Å | |
| C12 | H17 | sing | 1.08Å | 1.08Å | |
| C11 | H18 | sing | 1.08Å | 1.08Å | |
| C10 | H19 | sing | 1.08Å | 1.08Å | |
| C15 | H20 | sing | 1.08Å | 1.08Å | |
| C16 | H21 | sing | 1.08Å | 1.08Å | |
| C17 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C10 | C11 | 120.4° | 120.1° |
| C10 | C9 | C8 | 119.4° | 120.0° |
| C10 | C9 | H16 | 120.3° | 120.0° |
| C9 | C10 | H19 | 119.8° | 119.9° |
| C10 | C11 | C12 | 120.0° | 120.2° |
| C10 | C11 | H18 | 120.0° | 119.9° |
| C11 | C10 | H19 | 119.8° | 119.9° |
| C9 | C8 | O2 | 120.9° | 120.1° |
| C9 | C8 | C13 | 120.3° | 119.9° |
| C8 | C9 | H16 | 120.3° | 120.0° |
| C11 | C12 | C13 | 119.4° | 120.0° |
| C11 | C12 | H17 | 120.3° | 120.0° |
| C12 | C11 | H18 | 120.0° | 120.0° |
| C6 | C7 | O2 | 108.6° | 109.5° |
| C7 | C6 | C1 | 108.7° | 109.4° |
| C7 | C6 | H8 | 109.7° | 109.5° |
| C7 | C6 | H9 | 109.7° | 109.4° |
| C6 | C7 | H14 | 109.7° | 109.4° |
| C6 | C7 | H15 | 109.7° | 109.5° |
| C7 | O2 | C8 | 114.1° | 117.0° |
| O2 | C7 | H14 | 109.7° | 109.5° |
| O2 | C7 | H15 | 109.7° | 109.5° |
| O2 | C8 | C13 | 118.8° | 120.1° |
| C8 | C13 | C12 | 120.5° | 119.8° |
| C8 | C13 | O3 | 118.7° | 120.1° |
| O1 | C1 | C6 | 120.0° | 120.0° |
| O1 | C1 | N1 | 119.9° | 120.0° |
| C12 | C13 | O3 | 120.8° | 120.1° |
| C13 | C12 | H17 | 120.3° | 120.0° |
| C6 | C1 | N1 | 120.1° | 120.0° |
| C1 | C6 | H8 | 109.7° | 109.5° |
| C1 | C6 | H9 | 109.7° | 109.5° |
| C13 | O3 | C14 | 112.1° | 118.0° |
| C1 | N1 | C5 | 125.3° | 125.7° |
| C1 | N1 | C2 | 125.4° | 125.6° |
| O3 | C14 | C15 | 122.3° | 120.3° |
| O3 | C14 | C19 | 117.7° | 120.2° |
| C5 | N1 | C2 | 109.3° | 108.7° |
| N1 | C5 | C4 | 107.9° | 107.3° |
| N1 | C5 | H10 | 109.9° | 109.9° |
| N1 | C5 | H11 | 109.9° | 110.0° |
| N1 | C2 | C3 | 106.4° | 104.8° |
| N1 | C2 | H12 | 110.2° | 110.4° |
| N1 | C2 | H13 | 110.3° | 110.4° |
| C14 | C15 | C16 | 119.8° | 120.8° |
| C15 | C14 | C19 | 120.1° | 119.5° |
| C14 | C15 | H20 | 120.1° | 119.6° |
| C15 | C16 | C17 | 120.4° | 121.0° |
| C16 | C15 | H20 | 120.1° | 119.6° |
| C15 | C16 | H21 | 119.8° | 119.5° |
| C5 | C4 | C3 | 104.4° | 103.0° |
| C5 | C4 | H6 | 110.7° | 110.7° |
| C5 | C4 | H7 | 110.7° | 110.9° |
| C4 | C5 | H10 | 109.8° | 109.9° |
| C4 | C5 | H11 | 109.9° | 109.8° |
| C14 | C19 | C20 | 119.5° | 121.0° |
| C14 | C19 | C18 | 120.4° | 119.2° |
| C2 | C3 | C4 | 103.3° | 101.6° |
| C2 | C3 | H4 | 111.0° | 111.0° |
| C2 | C3 | H5 | 111.0° | 111.0° |
| C3 | C2 | H12 | 110.3° | 110.4° |
| C3 | C2 | H13 | 110.2° | 110.4° |
| C16 | C17 | C18 | 119.8° | 119.9° |
| C17 | C16 | H21 | 119.8° | 119.5° |
| C16 | C17 | H22 | 120.1° | 120.0° |
| C4 | C3 | H4 | 111.0° | 111.0° |
| C4 | C3 | H5 | 111.0° | 111.0° |
| C3 | C4 | H6 | 110.7° | 110.7° |
| C3 | C4 | H7 | 110.7° | 110.7° |
| C20 | C19 | C18 | 120.1° | 119.7° |
| C19 | C20 | C21 | 119.8° | 120.0° |
| C19 | C20 | H3 | 120.2° | 120.0° |
| C19 | C18 | C17 | 119.6° | 119.5° |
| C19 | C18 | C24 | 120.2° | 119.5° |
| C20 | C21 | C22 | 120.1° | 120.8° |
| C20 | C21 | H2 | 120.0° | 119.6° |
| C21 | C20 | H3 | 120.1° | 120.0° |
| C17 | C18 | C24 | 120.2° | 121.0° |
| C18 | C17 | H22 | 120.1° | 120.0° |
| C18 | C24 | C22 | 119.3° | 119.4° |
| C18 | C24 | H1 | 120.3° | 120.3° |
| C21 | C22 | C24 | 120.5° | 120.5° |
| C21 | C22 | C23 | 118.7° | 119.7° |
| C22 | C21 | H2 | 120.0° | 119.6° |
| C24 | C22 | C23 | 120.7° | 119.8° |
| C22 | C24 | H1 | 120.3° | 120.3° |
| C22 | C23 | N2 | 179.4° | 180.0° |
| H4 | C3 | H5 | 109.5° | 110.9° |
| H6 | C4 | H7 | 109.5° | 110.6° |
| H8 | C6 | H9 | 109.5° | 109.5° |
| H10 | C5 | H11 | 109.5° | 109.9° |
| H12 | C2 | H13 | 109.4° | 110.3° |
| H14 | C7 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C10 | C11 | H19 | 180.0° | 180.0° |
| C10 | C9 | C8 | H16 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.0° | 0.3° |
| C10 | C9 | C8 | O2 | 179.8° | 180.0° |
| C10 | C9 | C8 | C13 | 0.5° | 0.2° |
| C9 | C10 | C11 | H18 | 180.0° | 180.0° |
| C11 | C10 | C9 | C8 | 0.1° | 0.0° |
| C10 | C11 | C12 | H18 | 180.0° | 179.7° |
| C10 | C11 | C12 | C13 | 0.3° | 0.3° |
| C11 | C10 | C9 | H16 | 179.9° | 180.0° |
| C10 | C11 | C12 | H17 | 179.7° | 179.8° |
| C9 | C8 | O2 | C7 | 47.0° | 0.3° |
| C9 | C8 | O2 | C13 | 179.3° | 179.8° |
| C9 | C8 | C13 | C12 | 0.7° | 0.2° |
| C9 | C8 | C13 | O3 | 179.6° | 179.7° |
| C8 | C9 | C10 | H19 | 179.9° | 180.0° |
| C11 | C12 | C13 | C8 | 0.7° | 0.1° |
| C11 | C12 | C13 | H17 | 180.0° | 179.9° |
| C11 | C12 | C13 | O3 | 179.5° | 180.0° |
| C12 | C11 | C10 | H19 | 179.9° | 179.8° |
| C6 | C7 | O2 | H14 | 119.8° | 120.0° |
| C6 | C7 | O2 | H15 | 119.9° | 120.0° |
| C6 | C7 | O2 | C8 | 178.2° | 180.0° |
| C7 | C6 | C1 | O1 | 91.2° | 0.0° |
| C7 | C6 | C1 | H8 | 119.9° | 120.0° |
| C7 | C6 | C1 | H9 | 119.9° | 120.0° |
| C7 | C6 | C1 | N1 | 88.4° | 179.9° |
| C7 | C6 | H8 | H9 | 120.4° | 120.0° |
| C6 | C7 | H14 | H15 | 120.4° | 120.0° |
| C7 | O2 | C8 | C13 | 133.7° | 180.0° |
| O2 | C7 | C6 | C1 | 105.9° | 180.0° |
| O2 | C7 | C6 | H8 | 13.9° | 60.0° |
| O2 | C7 | C6 | H9 | 134.2° | 60.0° |
| O2 | C7 | H14 | H15 | 120.4° | 120.0° |
| O2 | C8 | C13 | C12 | 179.9° | 180.0° |
| O2 | C8 | C13 | O3 | 1.1° | 0.0° |
| C8 | O2 | C7 | H14 | 58.4° | 60.0° |
| C8 | O2 | C7 | H15 | 61.9° | 60.0° |
| O2 | C8 | C9 | H16 | 0.2° | 0.0° |
| C8 | C13 | C12 | O3 | 178.9° | 179.9° |
| C8 | C13 | O3 | C14 | 98.8° | 85.7° |
| C13 | C8 | C9 | H16 | 179.5° | 179.8° |
| C8 | C13 | C12 | H17 | 179.3° | 180.0° |
| O1 | C1 | C6 | N1 | 179.6° | 179.9° |
| O1 | C1 | N1 | C5 | 0.3° | 0.0° |
| O1 | C1 | N1 | C2 | 179.9° | 179.9° |
| O1 | C1 | C6 | H8 | 148.9° | 120.0° |
| O1 | C1 | C6 | H9 | 28.7° | 120.0° |
| C12 | C13 | O3 | C14 | 82.3° | 94.4° |
| C13 | C12 | C11 | H18 | 179.7° | 180.0° |
| C6 | C1 | N1 | C5 | 180.0° | 180.0° |
| C6 | C1 | N1 | C2 | 0.2° | 0.0° |
| C1 | C6 | H8 | H9 | 120.4° | 120.0° |
| C1 | C6 | C7 | H14 | 13.9° | 60.0° |
| C1 | C6 | C7 | H15 | 134.2° | 60.0° |
| C13 | O3 | C14 | C15 | 30.6° | 5.2° |
| C13 | O3 | C14 | C19 | 150.0° | 174.7° |
| O3 | C13 | C12 | H17 | 0.5° | 0.1° |
| C1 | N1 | C5 | C2 | 179.8° | 180.0° |
| C1 | N1 | C5 | C4 | 174.2° | 179.0° |
| C1 | N1 | C2 | C3 | 157.5° | 155.9° |
| N1 | C1 | C6 | H8 | 31.4° | 60.1° |
| N1 | C1 | C6 | H9 | 151.7° | 60.0° |
| C1 | N1 | C5 | H10 | 66.1° | 59.5° |
| C1 | N1 | C5 | H11 | 54.4° | 61.6° |
| C1 | N1 | C2 | H12 | 37.9° | 85.3° |
| C1 | N1 | C2 | H13 | 83.0° | 37.0° |
| O3 | C14 | C15 | C19 | 179.4° | 180.0° |
| O3 | C14 | C15 | C16 | 179.8° | 180.0° |
| O3 | C14 | C19 | C20 | 0.4° | 0.0° |
| O3 | C14 | C19 | C18 | 179.6° | 179.2° |
| O3 | C14 | C15 | H20 | 0.2° | 0.0° |
| N1 | C5 | C4 | H10 | 119.8° | 119.4° |
| N1 | C5 | C4 | H11 | 119.8° | 119.5° |
| C5 | N1 | C2 | C3 | 22.7° | 24.1° |
| N1 | C5 | C4 | C3 | 12.8° | 22.2° |
| N1 | C5 | C4 | H6 | 106.4° | 140.6° |
| N1 | C5 | C4 | H7 | 132.0° | 96.2° |
| N1 | C5 | H10 | H11 | 120.8° | 121.2° |
| C5 | N1 | C2 | H12 | 142.2° | 94.7° |
| C5 | N1 | C2 | H13 | 96.9° | 143.0° |
| C2 | N1 | C5 | C4 | 6.0° | 1.0° |
| N1 | C2 | C3 | H12 | 119.5° | 118.9° |
| N1 | C2 | C3 | H13 | 119.5° | 118.9° |
| N1 | C2 | C3 | C4 | 29.8° | 37.0° |
| N1 | C2 | C3 | H4 | 89.2° | 155.0° |
| N1 | C2 | C3 | H5 | 148.8° | 81.1° |
| C2 | N1 | C5 | H10 | 113.7° | 120.5° |
| C2 | N1 | C5 | H11 | 125.8° | 118.4° |
| N1 | C2 | H12 | H13 | 121.4° | 122.3° |
| C14 | C15 | C16 | H20 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.4° | 1.5° |
| C15 | C14 | C19 | C20 | 179.8° | 180.0° |
| C15 | C14 | C19 | C18 | 0.2° | 0.8° |
| C14 | C15 | C16 | H21 | 179.6° | 180.0° |
| C16 | C15 | C14 | C19 | 0.4° | 0.0° |
| C15 | C16 | C17 | H21 | 180.0° | 178.5° |
| C15 | C16 | C17 | C18 | 0.1° | 2.0° |
| C15 | C16 | C17 | H22 | 179.9° | 180.0° |
| C5 | C4 | C3 | C2 | 25.4° | 35.5° |
| C5 | C4 | C3 | H6 | 119.2° | 118.4° |
| C5 | C4 | C3 | H7 | 119.2° | 118.6° |
| C5 | C4 | C3 | H4 | 93.6° | 153.6° |
| C5 | C4 | C3 | H5 | 144.5° | 82.6° |
| C5 | C4 | H6 | H7 | 122.3° | 123.3° |
| C4 | C5 | H10 | H11 | 120.7° | 121.0° |
| C14 | C19 | C20 | C18 | 180.0° | 179.2° |
| C14 | C19 | C20 | C21 | 179.9° | 180.0° |
| C14 | C19 | C18 | C17 | 0.1° | 0.3° |
| C14 | C19 | C18 | C24 | 179.9° | 179.7° |
| C14 | C19 | C20 | H3 | 0.1° | 0.6° |
| C19 | C14 | C15 | H20 | 179.6° | 180.0° |
| C2 | C3 | C4 | H4 | 119.0° | 118.0° |
| C2 | C3 | C4 | H5 | 119.0° | 118.1° |
| C2 | C3 | H4 | H5 | 122.9° | 124.0° |
| C2 | C3 | C4 | H6 | 93.8° | 153.9° |
| C2 | C3 | C4 | H7 | 144.6° | 83.1° |
| C3 | C2 | H12 | H13 | 121.4° | 122.3° |
| C16 | C17 | C18 | C19 | 0.1° | 1.1° |
| C16 | C17 | C18 | H22 | 180.0° | 178.0° |
| C16 | C17 | C18 | C24 | 179.9° | 178.9° |
| C17 | C16 | C15 | H20 | 179.7° | 178.6° |
| C4 | C3 | H4 | H5 | 122.8° | 123.9° |
| C3 | C4 | H6 | H7 | 122.3° | 123.1° |
| C3 | C4 | C5 | H10 | 132.6° | 97.2° |
| C3 | C4 | C5 | H11 | 106.9° | 141.7° |
| C4 | C3 | C2 | H12 | 149.3° | 81.9° |
| C4 | C3 | C2 | H13 | 89.8° | 155.9° |
| C19 | C20 | C21 | H3 | 180.0° | 179.4° |
| C20 | C19 | C18 | C17 | 179.9° | 179.5° |
| C20 | C19 | C18 | C24 | 0.1° | 0.5° |
| C19 | C20 | C21 | C22 | 0.2° | 0.5° |
| C19 | C20 | C21 | H2 | 179.8° | 179.5° |
| C18 | C19 | C20 | C21 | 0.0° | 0.8° |
| C19 | C18 | C17 | C24 | 179.8° | 180.0° |
| C19 | C18 | C24 | C22 | 0.0° | 0.1° |
| C19 | C18 | C24 | H1 | 180.0° | 179.7° |
| C18 | C19 | C20 | H3 | 180.0° | 179.7° |
| C19 | C18 | C17 | H22 | 179.9° | 179.1° |
| C20 | C21 | C22 | H2 | 180.0° | 180.0° |
| C20 | C21 | C22 | C24 | 0.3° | 0.1° |
| C20 | C21 | C22 | C23 | 179.9° | 180.0° |
| C17 | C18 | C24 | C22 | 179.8° | 179.9° |
| C17 | C18 | C24 | H1 | 0.2° | 0.3° |
| C18 | C17 | C16 | H21 | 179.9° | 179.5° |
| C18 | C24 | C22 | C21 | 0.2° | 0.4° |
| C18 | C24 | C22 | H1 | 180.0° | 179.7° |
| C18 | C24 | C22 | C23 | 179.9° | 179.7° |
| C24 | C18 | C17 | H22 | 0.1° | 0.9° |
| C21 | C22 | C24 | C23 | 179.8° | 179.9° |
| C21 | C22 | C23 | N2 | 0.6° | 149.6° |
| C21 | C22 | C24 | H1 | 179.8° | 180.0° |
| C22 | C21 | C20 | H3 | 179.8° | 180.0° |
| C24 | C22 | C23 | N2 | 179.5° | 30.4° |
| C24 | C22 | C21 | H2 | 179.7° | 179.9° |
| C23 | C22 | C24 | H1 | 0.1° | 0.0° |
| C23 | C22 | C21 | H2 | 0.1° | 0.0° |
| H2 | C21 | C20 | H3 | 0.2° | 0.0° |
| H4 | C3 | C4 | H6 | 147.2° | 88.1° |
| H4 | C3 | C4 | H7 | 25.6° | 35.0° |
| H4 | C3 | C2 | H12 | 30.3° | 36.2° |
| H4 | C3 | C2 | H13 | 151.2° | 86.0° |
| H5 | C3 | C4 | H6 | 25.3° | 35.8° |
| H5 | C3 | C4 | H7 | 96.3° | 158.8° |
| H5 | C3 | C2 | H12 | 91.7° | 160.1° |
| H5 | C3 | C2 | H13 | 29.2° | 37.9° |
| H6 | C4 | C5 | H10 | 13.4° | 21.2° |
| H6 | C4 | C5 | H11 | 133.9° | 99.9° |
| H7 | C4 | C5 | H10 | 108.2° | 144.3° |
| H7 | C4 | C5 | H11 | 12.3° | 23.3° |
| H8 | C6 | C7 | H14 | 133.8° | 60.0° |
| H8 | C6 | C7 | H15 | 105.9° | 180.0° |
| H9 | C6 | C7 | H14 | 106.0° | NaN° |
| H9 | C6 | C7 | H15 | 14.3° | 60.0° |
| H16 | C9 | C10 | H19 | 0.1° | 0.0° |
| H17 | C12 | C11 | H18 | 0.3° | 0.0° |
| H18 | C11 | C10 | H19 | 0.1° | 0.1° |
| H20 | C15 | C16 | H21 | 0.4° | 0.1° |
| H21 | C16 | C17 | H22 | 0.1° | 1.5° |
