VWK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.39Å | 1.37Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | O2 | sing | 1.43Å | 1.41Å | |
| C5 | C4 | sing | 1.53Å | 1.54Å | |
| C6 | O2 | sing | 1.36Å | 1.39Å | |
| C6 | C11 | doub | 1.39Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | O3 | sing | 1.36Å | 1.39Å | |
| C4 | C1 | sing | 1.51Å | 1.54Å | |
| O1 | C1 | doub | 1.21Å | 1.18Å | |
| C1 | N1 | sing | 1.35Å | 1.46Å | |
| O3 | C12 | sing | 1.36Å | 1.39Å | |
| C13 | C12 | doub | 1.38Å | 1.37Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| N1 | C3 | sing | 1.46Å | 1.45Å | |
| N1 | C2 | sing | 1.47Å | 1.45Å | |
| C12 | C17 | sing | 1.41Å | 1.38Å | Aromatic |
| C14 | C15 | doub | 1.36Å | 1.40Å | Aromatic |
| C17 | C18 | doub | 1.41Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.42Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.36Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.41Å | 1.39Å | Aromatic |
| C16 | C22 | doub | 1.40Å | 1.37Å | Aromatic |
| C19 | C20 | doub | 1.41Å | 1.38Å | Aromatic |
| C22 | C20 | sing | 1.39Å | 1.38Å | Aromatic |
| C20 | C21 | sing | 1.43Å | 1.50Å | |
| C21 | N2 | trip | 1.14Å | 1.12Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| C15 | H10 | sing | 1.08Å | 1.08Å | |
| C18 | H11 | sing | 1.08Å | 1.08Å | |
| C19 | H12 | sing | 1.08Å | 1.08Å | |
| C22 | H13 | sing | 1.08Å | 1.08Å | |
| C4 | H14 | sing | 1.09Å | 1.10Å | |
| C4 | H15 | sing | 1.09Å | 1.10Å | |
| C5 | H16 | sing | 1.09Å | 1.10Å | |
| C5 | H17 | sing | 1.09Å | 1.10Å | |
| C7 | H18 | sing | 1.08Å | 1.08Å | |
| C8 | H19 | sing | 1.08Å | 1.08Å | |
| C9 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C8 | C9 | 121.2° | 120.1° |
| C8 | C7 | C6 | 117.9° | 120.0° |
| C8 | C7 | H18 | 121.0° | 120.0° |
| C7 | C8 | H19 | 119.4° | 119.9° |
| C8 | C9 | C10 | 120.5° | 120.1° |
| C9 | C8 | H19 | 119.4° | 119.9° |
| C8 | C9 | H20 | 119.7° | 119.9° |
| C7 | C6 | O2 | 123.4° | 120.1° |
| C7 | C6 | C11 | 121.1° | 119.8° |
| C6 | C7 | H18 | 121.1° | 120.0° |
| C9 | C10 | C11 | 117.4° | 120.0° |
| C9 | C10 | H7 | 121.3° | 120.0° |
| C10 | C9 | H20 | 119.8° | 120.0° |
| O2 | C5 | C4 | 106.7° | 109.5° |
| C5 | O2 | C6 | 120.1° | 117.0° |
| O2 | C5 | H16 | 110.1° | 109.5° |
| O2 | C5 | H17 | 110.1° | 109.6° |
| C5 | C4 | C1 | 110.8° | 109.5° |
| C5 | C4 | H14 | 109.1° | 109.5° |
| C5 | C4 | H15 | 109.1° | 109.5° |
| C4 | C5 | H16 | 110.2° | 109.4° |
| C4 | C5 | H17 | 110.2° | 109.5° |
| O2 | C6 | C11 | 115.4° | 120.1° |
| C6 | C11 | C10 | 121.8° | 119.9° |
| C6 | C11 | O3 | 116.6° | 120.1° |
| C10 | C11 | O3 | 121.5° | 120.1° |
| C11 | C10 | H7 | 121.3° | 120.0° |
| C11 | O3 | C12 | 113.3° | 118.0° |
| C4 | C1 | O1 | 119.1° | 120.0° |
| C4 | C1 | N1 | 121.6° | 120.0° |
| C1 | C4 | H14 | 109.1° | 109.5° |
| C1 | C4 | H15 | 109.1° | 109.5° |
| O1 | C1 | N1 | 119.2° | 120.0° |
| C1 | N1 | C3 | 119.7° | 120.0° |
| C1 | N1 | C2 | 120.3° | 120.0° |
| O3 | C12 | C13 | 122.1° | 120.2° |
| O3 | C12 | C17 | 117.3° | 120.2° |
| C12 | C13 | C14 | 120.1° | 120.7° |
| C13 | C12 | C17 | 120.5° | 119.5° |
| C12 | C13 | H8 | 119.9° | 119.6° |
| C13 | C14 | C15 | 120.3° | 121.1° |
| C14 | C13 | H8 | 120.0° | 119.6° |
| C13 | C14 | H9 | 119.8° | 119.5° |
| C3 | N1 | C2 | 120.0° | 120.0° |
| N1 | C3 | H4 | 109.5° | 109.5° |
| N1 | C3 | H5 | 109.5° | 109.5° |
| N1 | C3 | H6 | 109.5° | 109.4° |
| N1 | C2 | H1 | 109.5° | 109.4° |
| N1 | C2 | H2 | 109.4° | 109.5° |
| N1 | C2 | H3 | 109.4° | 109.4° |
| C12 | C17 | C18 | 119.0° | 121.0° |
| C12 | C17 | C16 | 119.8° | 119.3° |
| C14 | C15 | C16 | 118.8° | 119.9° |
| C15 | C14 | H9 | 119.9° | 119.4° |
| C14 | C15 | H10 | 120.6° | 120.0° |
| C18 | C17 | C16 | 121.1° | 119.7° |
| C17 | C18 | C19 | 119.0° | 120.0° |
| C17 | C18 | H11 | 120.5° | 120.0° |
| C17 | C16 | C15 | 120.4° | 119.5° |
| C17 | C16 | C22 | 119.8° | 119.4° |
| C18 | C19 | C20 | 118.8° | 120.8° |
| C19 | C18 | H11 | 120.5° | 120.0° |
| C18 | C19 | H12 | 120.6° | 119.6° |
| C15 | C16 | C22 | 119.8° | 121.1° |
| C16 | C15 | H10 | 120.6° | 120.1° |
| C16 | C22 | C20 | 118.7° | 119.5° |
| C16 | C22 | H13 | 120.6° | 120.2° |
| C19 | C20 | C22 | 122.5° | 120.5° |
| C19 | C20 | C21 | 119.6° | 119.8° |
| C20 | C19 | H12 | 120.6° | 119.6° |
| C22 | C20 | C21 | 117.9° | 119.7° |
| C20 | C22 | H13 | 120.7° | 120.3° |
| C20 | C21 | N2 | 179.5° | 180.0° |
| H1 | C2 | H2 | 109.5° | 109.5° |
| H1 | C2 | H3 | 109.4° | 109.5° |
| H2 | C2 | H3 | 109.5° | 109.5° |
| H4 | C3 | H5 | 109.4° | 109.5° |
| H4 | C3 | H6 | 109.5° | 109.5° |
| H5 | C3 | H6 | 109.5° | 109.5° |
| H14 | C4 | H15 | 109.5° | 109.5° |
| H16 | C5 | H17 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C8 | C9 | H19 | 180.0° | 179.7° |
| C8 | C7 | C6 | H18 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 0.3° | 0.5° |
| C8 | C7 | C6 | O2 | 179.1° | 179.9° |
| C8 | C7 | C6 | C11 | 1.4° | 0.1° |
| C7 | C8 | C9 | H20 | 179.7° | 180.0° |
| C9 | C8 | C7 | C6 | 0.5° | 0.3° |
| C8 | C9 | C10 | H20 | 180.0° | 179.5° |
| C8 | C9 | C10 | C11 | 0.9° | 0.5° |
| C8 | C9 | C10 | H7 | 179.1° | 179.8° |
| C9 | C8 | C7 | H18 | 179.5° | 179.8° |
| C7 | C6 | O2 | C5 | 39.5° | 0.0° |
| C7 | C6 | O2 | C11 | 177.9° | 179.9° |
| C7 | C6 | C11 | C10 | 2.0° | 0.1° |
| C7 | C6 | C11 | O3 | 179.4° | 180.0° |
| C6 | C7 | C8 | H19 | 179.5° | 179.9° |
| C9 | C10 | C11 | C6 | 1.7° | 0.3° |
| C9 | C10 | C11 | H7 | 180.0° | 179.7° |
| C9 | C10 | C11 | O3 | 178.9° | 179.8° |
| C10 | C9 | C8 | H19 | 179.7° | 179.7° |
| O2 | C5 | C4 | H16 | 119.6° | 120.0° |
| O2 | C5 | C4 | H17 | 119.6° | 120.1° |
| C5 | O2 | C6 | C11 | 142.6° | 179.9° |
| O2 | C5 | C4 | C1 | 89.6° | 180.0° |
| O2 | C5 | C4 | H14 | 30.6° | 60.0° |
| O2 | C5 | C4 | H15 | 150.1° | 60.0° |
| O2 | C5 | H16 | H17 | 121.2° | 120.1° |
| C4 | C5 | O2 | C6 | 171.6° | 180.0° |
| C5 | C4 | C1 | H14 | 120.2° | 120.0° |
| C5 | C4 | C1 | H15 | 120.2° | 120.0° |
| C5 | C4 | C1 | O1 | 87.5° | 0.3° |
| C5 | C4 | C1 | N1 | 93.9° | 180.0° |
| C5 | C4 | H14 | H15 | 119.4° | 120.0° |
| C4 | C5 | H16 | H17 | 121.3° | 119.9° |
| O2 | C6 | C11 | C10 | 180.0° | 180.0° |
| O2 | C6 | C11 | O3 | 2.7° | 0.0° |
| C6 | O2 | C5 | H16 | 68.8° | 60.0° |
| C6 | O2 | C5 | H17 | 52.1° | 59.9° |
| O2 | C6 | C7 | H18 | 0.8° | 0.0° |
| C6 | C11 | C10 | O3 | 177.2° | 179.9° |
| C6 | C11 | O3 | C12 | 104.0° | 85.6° |
| C6 | C11 | C10 | H7 | 178.3° | 180.0° |
| C11 | C6 | C7 | H18 | 178.6° | 180.0° |
| C10 | C11 | O3 | C12 | 78.7° | 94.3° |
| C11 | C10 | C9 | H20 | 179.2° | 180.0° |
| C11 | O3 | C12 | C13 | 24.3° | 5.3° |
| C11 | O3 | C12 | C17 | 156.8° | 175.0° |
| O3 | C11 | C10 | H7 | 1.1° | 0.1° |
| C4 | C1 | O1 | N1 | 178.7° | 179.7° |
| C4 | C1 | N1 | C3 | 179.4° | 180.0° |
| C4 | C1 | N1 | C2 | 0.3° | 0.0° |
| C1 | C4 | H14 | H15 | 119.4° | 120.0° |
| C1 | C4 | C5 | H16 | 150.8° | 60.0° |
| C1 | C4 | C5 | H17 | 29.9° | 59.9° |
| O1 | C1 | N1 | C3 | 0.8° | 0.3° |
| O1 | C1 | N1 | C2 | 179.0° | 179.7° |
| O1 | C1 | C4 | H14 | 152.3° | 120.3° |
| O1 | C1 | C4 | H15 | 32.7° | 119.7° |
| C1 | N1 | C3 | C2 | 179.8° | 180.0° |
| C1 | N1 | C2 | H1 | 180.0° | 90.0° |
| C1 | N1 | C2 | H2 | 60.0° | 150.0° |
| C1 | N1 | C2 | H3 | 60.0° | 30.0° |
| C1 | N1 | C3 | H4 | 180.0° | 90.0° |
| C1 | N1 | C3 | H5 | 60.0° | 150.0° |
| C1 | N1 | C3 | H6 | 60.0° | 30.0° |
| N1 | C1 | C4 | H14 | 26.3° | 60.0° |
| N1 | C1 | C4 | H15 | 145.9° | 60.0° |
| O3 | C12 | C13 | C17 | 178.9° | 179.7° |
| O3 | C12 | C13 | C14 | 179.6° | 179.9° |
| O3 | C12 | C17 | C18 | 0.2° | 0.0° |
| O3 | C12 | C17 | C16 | 179.7° | 179.8° |
| O3 | C12 | C13 | H8 | 0.4° | 0.0° |
| C12 | C13 | C14 | H8 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.7° | 0.1° |
| C13 | C12 | C17 | C18 | 179.1° | 179.7° |
| C13 | C12 | C17 | C16 | 0.8° | 0.5° |
| C12 | C13 | C14 | H9 | 179.3° | 180.0° |
| C14 | C13 | C12 | C17 | 0.7° | 0.2° |
| C13 | C14 | C15 | H9 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.7° | 0.1° |
| C13 | C14 | C15 | H10 | 179.3° | 179.9° |
| C3 | N1 | C2 | H1 | 0.2° | 90.0° |
| C3 | N1 | C2 | H2 | 120.3° | 30.0° |
| C3 | N1 | C2 | H3 | 119.8° | 150.0° |
| N1 | C3 | H4 | H5 | 120.0° | 120.0° |
| N1 | C3 | H4 | H6 | 120.0° | 120.0° |
| N1 | C3 | H5 | H6 | 120.0° | 119.9° |
| N1 | C2 | H1 | H2 | 120.0° | 120.0° |
| N1 | C2 | H1 | H3 | 120.0° | 120.0° |
| N1 | C2 | H2 | H3 | 120.0° | 120.0° |
| C2 | N1 | C3 | H4 | 0.2° | 90.0° |
| C2 | N1 | C3 | H5 | 119.8° | 30.1° |
| C2 | N1 | C3 | H6 | 120.2° | 150.0° |
| C12 | C17 | C18 | C16 | 179.9° | 179.7° |
| C12 | C17 | C18 | C19 | 179.9° | 180.0° |
| C12 | C17 | C16 | C15 | 0.8° | 0.5° |
| C12 | C17 | C16 | C22 | 179.2° | 179.7° |
| C17 | C12 | C13 | H8 | 179.2° | 179.7° |
| C12 | C17 | C18 | H11 | 0.1° | 0.0° |
| C14 | C15 | C16 | C17 | 0.7° | 0.2° |
| C14 | C15 | C16 | H10 | 180.0° | 180.0° |
| C14 | C15 | C16 | C22 | 179.3° | 180.0° |
| C15 | C14 | C13 | H8 | 179.3° | 180.0° |
| C17 | C18 | C19 | H11 | 180.0° | 179.9° |
| C18 | C17 | C16 | C15 | 179.1° | 179.8° |
| C18 | C17 | C16 | C22 | 0.9° | 0.1° |
| C17 | C18 | C19 | C20 | 0.1° | 0.1° |
| C17 | C18 | C19 | H12 | 179.9° | 180.0° |
| C16 | C17 | C18 | C19 | 0.2° | 0.3° |
| C17 | C16 | C15 | C22 | 180.0° | 179.8° |
| C17 | C16 | C22 | C20 | 1.3° | 0.6° |
| C17 | C16 | C15 | H10 | 179.3° | 179.8° |
| C16 | C17 | C18 | H11 | 179.8° | 179.8° |
| C17 | C16 | C22 | H13 | 178.7° | 179.8° |
| C18 | C19 | C20 | H12 | 180.0° | 179.9° |
| C18 | C19 | C20 | C22 | 0.3° | 0.4° |
| C18 | C19 | C20 | C21 | 178.5° | 180.0° |
| C15 | C16 | C22 | C20 | 178.7° | 179.2° |
| C16 | C15 | C14 | H9 | 179.3° | 180.0° |
| C15 | C16 | C22 | H13 | 1.3° | 0.0° |
| C16 | C22 | C20 | C19 | 1.0° | 0.8° |
| C16 | C22 | C20 | H13 | 180.0° | 179.2° |
| C16 | C22 | C20 | C21 | 179.2° | 179.7° |
| C22 | C16 | C15 | H10 | 0.7° | 0.0° |
| C19 | C20 | C22 | C21 | 178.2° | 179.5° |
| C19 | C20 | C21 | N2 | 63.1° | 2.2° |
| C20 | C19 | C18 | H11 | 179.9° | 180.0° |
| C19 | C20 | C22 | H13 | 179.0° | 180.0° |
| C22 | C20 | C21 | N2 | 118.6° | 177.3° |
| C22 | C20 | C19 | H12 | 179.7° | 179.5° |
| C21 | C20 | C19 | H12 | 1.5° | 0.1° |
| C21 | C20 | C22 | H13 | 0.8° | 0.5° |
| H1 | C2 | H2 | H3 | 120.0° | 120.1° |
| H4 | C3 | H5 | H6 | 120.0° | 120.0° |
| H7 | C10 | C9 | H20 | 0.9° | 0.3° |
| H8 | C13 | C14 | H9 | 0.7° | 0.0° |
| H9 | C14 | C15 | H10 | 0.7° | 0.0° |
| H11 | C18 | C19 | H12 | 0.1° | 0.1° |
| H14 | C4 | C5 | H16 | 89.0° | 180.0° |
| H14 | C4 | C5 | H17 | 150.1° | 60.1° |
| H15 | C4 | C5 | H16 | 30.6° | 60.0° |
| H15 | C4 | C5 | H17 | 90.3° | 179.9° |
| H18 | C7 | C8 | H19 | 0.5° | 0.0° |
| H19 | C8 | C9 | H20 | 0.3° | 0.2° |
