VFA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C2 | sing | 1.51Å | 1.51Å | |
| C5 | N1 | sing | 1.47Å | 1.46Å | |
| C8 | O1 | sing | 1.43Å | 1.43Å | |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| O1 | C3 | sing | 1.36Å | 1.37Å | |
| C3 | C6 | doub | 1.39Å | 1.38Å | Aromatic |
| N1 | C21 | sing | 1.35Å | 1.34Å | |
| C4 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.40Å | 1.39Å | Aromatic |
| C21 | C19 | sing | 1.48Å | 1.49Å | |
| C21 | O3 | doub | 1.22Å | 1.23Å | |
| C17 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| C19 | C20 | doub | 1.40Å | 1.39Å | Aromatic |
| C14 | C11 | sing | 1.48Å | 1.47Å | |
| C14 | C15 | doub | 1.40Å | 1.40Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.40Å | Aromatic |
| C9 | N2 | doub | 1.32Å | 1.33Å | Aromatic |
| C15 | O2 | sing | 1.36Å | 1.38Å | |
| N2 | C13 | sing | 1.32Å | 1.33Å | Aromatic |
| C12 | C13 | doub | 1.37Å | 1.37Å | Aromatic |
| C12 | C16 | sing | 1.50Å | 1.50Å | |
| O2 | C16 | sing | 1.43Å | 1.44Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å | |
| C10 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H15 | sing | 1.08Å | 1.08Å | |
| C18 | H16 | sing | 1.08Å | 1.08Å | |
| N1 | H17 | sing | 0.97Å | 1.00Å | |
| C20 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C5 | N1 | 113.9° | 109.4° |
| C5 | C2 | C1 | 120.5° | 120.0° |
| C5 | C2 | C4 | 120.7° | 120.0° |
| C2 | C5 | H3 | 108.4° | 109.5° |
| C2 | C5 | H4 | 108.4° | 109.5° |
| C5 | N1 | C21 | 121.9° | 120.0° |
| N1 | C5 | H3 | 108.4° | 109.5° |
| N1 | C5 | H4 | 108.4° | 109.4° |
| C5 | N1 | H17 | 119.1° | 120.1° |
| C8 | O1 | C3 | 118.3° | 117.0° |
| O1 | C8 | H7 | 109.5° | 109.4° |
| O1 | C8 | H8 | 109.5° | 109.5° |
| O1 | C8 | H9 | 109.5° | 109.4° |
| C2 | C1 | C3 | 120.3° | 119.9° |
| C1 | C2 | C4 | 118.7° | 120.0° |
| C2 | C1 | H1 | 119.9° | 120.0° |
| C1 | C3 | O1 | 125.5° | 120.1° |
| C1 | C3 | C6 | 120.6° | 119.9° |
| C3 | C1 | H1 | 119.9° | 120.0° |
| C2 | C4 | C7 | 120.9° | 120.1° |
| C2 | C4 | H2 | 119.6° | 120.0° |
| O1 | C3 | C6 | 113.9° | 120.0° |
| C3 | C6 | C7 | 119.0° | 119.9° |
| C3 | C6 | H5 | 120.5° | 120.1° |
| N1 | C21 | C19 | 116.9° | 120.0° |
| N1 | C21 | O3 | 122.3° | 120.0° |
| C21 | N1 | H17 | 119.1° | 119.9° |
| C4 | C7 | C6 | 120.5° | 120.1° |
| C7 | C4 | H2 | 119.6° | 119.9° |
| C4 | C7 | H6 | 119.8° | 120.0° |
| C7 | C6 | H5 | 120.5° | 120.0° |
| C6 | C7 | H6 | 119.7° | 119.9° |
| C17 | C18 | C19 | 120.8° | 120.1° |
| C18 | C17 | C14 | 120.5° | 119.9° |
| C18 | C17 | H15 | 119.7° | 120.1° |
| C17 | C18 | H16 | 119.6° | 120.0° |
| C18 | C19 | C21 | 121.6° | 119.9° |
| C18 | C19 | C20 | 119.4° | 120.2° |
| C19 | C18 | H16 | 119.6° | 119.9° |
| C19 | C21 | O3 | 120.8° | 120.0° |
| C21 | C19 | C20 | 119.0° | 119.9° |
| C17 | C14 | C11 | 122.8° | 121.7° |
| C17 | C14 | C15 | 118.1° | 120.4° |
| C14 | C17 | H15 | 119.8° | 120.1° |
| C19 | C20 | C15 | 119.6° | 119.9° |
| C19 | C20 | H18 | 120.2° | 120.1° |
| C11 | C14 | C15 | 119.0° | 117.8° |
| C14 | C11 | C10 | 122.4° | 122.9° |
| C14 | C11 | C12 | 118.6° | 118.1° |
| C14 | C15 | C20 | 121.5° | 119.6° |
| C14 | C15 | O2 | 122.3° | 119.6° |
| C11 | C10 | C9 | 118.3° | 118.3° |
| C10 | C11 | C12 | 119.0° | 119.0° |
| C11 | C10 | H11 | 120.8° | 120.8° |
| C10 | C9 | N2 | 123.7° | 121.0° |
| C10 | C9 | H10 | 118.2° | 119.5° |
| C9 | C10 | H11 | 120.8° | 120.9° |
| C20 | C15 | O2 | 116.1° | 120.8° |
| C15 | C20 | H18 | 120.2° | 120.1° |
| C11 | C12 | C13 | 117.0° | 119.0° |
| C11 | C12 | C16 | 116.3° | 119.1° |
| C9 | N2 | C13 | 116.8° | 122.4° |
| N2 | C9 | H10 | 118.1° | 119.5° |
| C15 | O2 | C16 | 114.8° | 118.6° |
| N2 | C13 | C12 | 125.2° | 120.4° |
| N2 | C13 | H12 | 117.4° | 119.8° |
| C13 | C12 | C16 | 126.6° | 122.0° |
| C12 | C13 | H12 | 117.4° | 119.8° |
| C12 | C16 | O2 | 116.6° | 110.3° |
| C12 | C16 | H13 | 107.7° | 109.4° |
| C12 | C16 | H14 | 107.7° | 109.3° |
| O2 | C16 | H13 | 107.6° | 109.4° |
| O2 | C16 | H14 | 107.7° | 109.2° |
| H3 | C5 | H4 | 109.4° | 109.5° |
| H7 | C8 | H8 | 109.5° | 109.5° |
| H7 | C8 | H9 | 109.5° | 109.5° |
| H8 | C8 | H9 | 109.5° | 109.5° |
| H13 | C16 | H14 | 109.5° | 109.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C5 | N1 | H3 | 120.7° | 120.0° |
| C2 | C5 | N1 | H4 | 120.7° | 120.0° |
| C5 | C2 | C1 | C4 | 178.1° | 180.0° |
| C5 | C2 | C1 | C3 | 177.6° | 180.0° |
| C2 | C5 | N1 | C21 | 79.9° | 180.0° |
| C5 | C2 | C4 | C7 | 177.9° | 179.9° |
| C5 | C2 | C1 | H1 | 2.4° | 0.3° |
| C5 | C2 | C4 | H2 | 2.1° | 0.0° |
| C2 | C5 | H3 | H4 | 118.0° | 120.1° |
| C2 | C5 | N1 | H17 | 100.1° | 0.0° |
| N1 | C5 | C2 | C1 | 155.0° | 90.0° |
| N1 | C5 | C2 | C4 | 27.0° | 90.0° |
| C5 | N1 | C21 | H17 | 180.0° | 180.0° |
| C5 | N1 | C21 | C19 | 179.2° | 180.0° |
| C5 | N1 | C21 | O3 | 0.8° | 0.0° |
| N1 | C5 | H3 | H4 | 118.0° | 120.0° |
| C8 | O1 | C3 | C1 | 1.3° | 180.0° |
| C8 | O1 | C3 | C6 | 178.1° | 0.0° |
| O1 | C8 | H7 | H8 | 120.0° | 120.0° |
| O1 | C8 | H7 | H9 | 120.0° | 119.9° |
| O1 | C8 | H8 | H9 | 120.0° | 120.0° |
| C2 | C1 | C3 | H1 | 180.0° | 179.7° |
| C2 | C1 | C3 | O1 | 179.9° | 180.0° |
| C2 | C1 | C3 | C6 | 0.5° | 0.0° |
| C1 | C2 | C4 | C7 | 0.2° | 0.1° |
| C1 | C2 | C4 | H2 | 179.8° | 179.9° |
| C1 | C2 | C5 | H3 | 34.3° | 150.0° |
| C1 | C2 | C5 | H4 | 84.4° | 30.0° |
| C3 | C1 | C2 | C4 | 0.5° | 0.0° |
| C1 | C3 | O1 | C6 | 179.5° | 180.0° |
| C1 | C3 | C6 | C7 | 0.1° | 0.0° |
| C1 | C3 | C6 | H5 | 179.9° | 179.9° |
| C2 | C4 | C7 | H2 | 180.0° | 179.9° |
| C2 | C4 | C7 | C6 | 0.1° | 0.1° |
| C4 | C2 | C1 | H1 | 179.4° | 179.7° |
| C4 | C2 | C5 | H3 | 147.6° | 30.0° |
| C4 | C2 | C5 | H4 | 93.7° | 150.0° |
| C2 | C4 | C7 | H6 | 179.9° | 179.9° |
| O1 | C3 | C6 | C7 | 179.6° | 180.0° |
| O1 | C3 | C1 | H1 | 0.1° | 0.3° |
| O1 | C3 | C6 | H5 | 0.4° | 0.1° |
| C3 | O1 | C8 | H7 | 180.0° | 180.0° |
| C3 | O1 | C8 | H8 | 60.0° | 60.0° |
| C3 | O1 | C8 | H9 | 60.0° | 60.0° |
| C3 | C6 | C7 | C4 | 0.2° | 0.1° |
| C3 | C6 | C7 | H5 | 180.0° | 179.9° |
| C6 | C3 | C1 | H1 | 179.5° | 179.7° |
| C3 | C6 | C7 | H6 | 179.8° | 179.9° |
| N1 | C21 | C19 | C18 | 7.3° | 0.1° |
| N1 | C21 | C19 | O3 | 178.4° | 180.0° |
| N1 | C21 | C19 | C20 | 169.8° | 180.0° |
| C21 | N1 | C5 | H3 | 40.7° | 60.0° |
| C21 | N1 | C5 | H4 | 159.4° | 60.0° |
| C4 | C7 | C6 | H6 | 180.0° | 180.0° |
| C4 | C7 | C6 | H5 | 179.8° | 180.0° |
| C6 | C7 | C4 | H2 | 179.9° | 180.0° |
| C17 | C18 | C19 | H16 | 180.0° | 180.0° |
| C17 | C18 | C19 | C21 | 175.3° | 180.0° |
| C18 | C17 | C14 | H15 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 1.8° | 0.1° |
| C18 | C17 | C14 | C11 | 174.7° | 179.8° |
| C18 | C17 | C14 | C15 | 1.9° | 0.2° |
| C18 | C19 | C21 | C20 | 177.0° | 179.9° |
| C18 | C19 | C21 | O3 | 174.4° | 179.9° |
| C19 | C18 | C17 | C14 | 0.1° | 0.0° |
| C18 | C19 | C20 | C15 | 1.4° | 0.0° |
| C19 | C18 | C17 | H15 | 179.9° | 179.9° |
| C18 | C19 | C20 | H18 | 178.6° | 179.9° |
| C21 | C19 | C20 | C15 | 175.7° | 179.9° |
| C21 | C19 | C18 | H16 | 4.8° | 0.0° |
| C19 | C21 | N1 | H17 | 0.8° | 0.0° |
| C21 | C19 | C20 | H18 | 4.3° | 0.0° |
| O3 | C21 | C19 | C20 | 8.6° | 0.0° |
| O3 | C21 | N1 | H17 | 179.2° | 180.0° |
| C17 | C14 | C11 | C15 | 176.5° | 180.0° |
| C17 | C14 | C11 | C10 | 10.9° | 15.8° |
| C17 | C14 | C15 | C20 | 2.2° | 0.3° |
| C17 | C14 | C11 | C12 | 169.4° | 164.7° |
| C17 | C14 | C15 | O2 | 178.4° | 179.5° |
| C14 | C17 | C18 | H16 | 179.9° | 180.0° |
| C19 | C20 | C15 | C14 | 0.6° | 0.2° |
| C19 | C20 | C15 | H18 | 180.0° | 179.9° |
| C19 | C20 | C15 | O2 | 180.0° | 179.6° |
| C20 | C19 | C18 | H16 | 178.2° | 179.9° |
| C14 | C11 | C10 | C12 | 179.7° | 179.5° |
| C14 | C11 | C10 | C9 | 179.8° | 179.2° |
| C11 | C14 | C15 | C20 | 174.5° | 179.6° |
| C11 | C14 | C15 | O2 | 5.0° | 0.5° |
| C14 | C11 | C12 | C13 | 179.0° | 179.2° |
| C14 | C11 | C12 | C16 | 4.5° | 1.2° |
| C14 | C11 | C10 | H11 | 0.2° | 0.8° |
| C11 | C14 | C17 | H15 | 5.3° | 0.2° |
| C15 | C14 | C11 | C10 | 165.6° | 164.2° |
| C14 | C15 | C20 | O2 | 179.4° | 179.8° |
| C15 | C14 | C11 | C12 | 14.1° | 15.3° |
| C14 | C15 | O2 | C16 | 22.7° | 34.2° |
| C15 | C14 | C17 | H15 | 178.1° | 179.9° |
| C14 | C15 | C20 | H18 | 179.4° | 179.9° |
| C11 | C10 | C9 | H11 | 180.0° | 180.0° |
| C11 | C10 | C9 | N2 | 0.7° | 0.0° |
| C10 | C11 | C12 | C13 | 0.7° | 0.3° |
| C10 | C11 | C12 | C16 | 175.8° | 179.3° |
| C11 | C10 | C9 | H10 | 179.4° | 179.7° |
| C9 | C10 | C11 | C12 | 0.1° | 0.3° |
| C10 | C9 | N2 | H10 | 180.0° | 179.7° |
| C10 | C9 | N2 | C13 | 0.3° | 0.2° |
| C20 | C15 | O2 | C16 | 157.9° | 145.9° |
| C11 | C12 | C13 | N2 | 1.1° | 0.2° |
| C11 | C12 | C13 | C16 | 176.1° | 179.6° |
| C11 | C12 | C16 | O2 | 32.2° | 30.9° |
| C12 | C11 | C10 | H11 | 179.9° | 179.8° |
| C11 | C12 | C13 | H12 | 178.9° | 179.7° |
| C11 | C12 | C16 | H13 | 88.8° | 89.4° |
| C11 | C12 | C16 | H14 | 153.2° | 150.9° |
| C9 | N2 | C13 | C12 | 0.6° | 0.1° |
| N2 | C9 | C10 | H11 | 179.3° | 180.0° |
| C9 | N2 | C13 | H12 | 179.4° | 180.0° |
| C15 | O2 | C16 | C12 | 41.1° | 48.1° |
| C15 | O2 | C16 | H13 | 79.9° | 72.2° |
| C15 | O2 | C16 | H14 | 162.1° | 168.2° |
| O2 | C15 | C20 | H18 | 0.0° | 0.3° |
| N2 | C13 | C12 | H12 | 180.0° | 179.9° |
| N2 | C13 | C12 | C16 | 175.0° | 179.4° |
| C13 | N2 | C9 | H10 | 179.7° | 179.5° |
| C13 | C12 | C16 | O2 | 151.7° | 149.6° |
| C13 | C12 | C16 | H13 | 87.3° | 90.1° |
| C13 | C12 | C16 | H14 | 30.7° | 29.5° |
| C12 | C16 | O2 | H13 | 121.0° | 120.3° |
| C12 | C16 | O2 | H14 | 121.0° | 120.1° |
| C16 | C12 | C13 | H12 | 5.0° | 0.7° |
| C12 | C16 | H13 | H14 | 116.8° | 119.7° |
| O2 | C16 | H13 | H14 | 116.8° | 119.4° |
| H2 | C4 | C7 | H6 | 0.1° | 0.0° |
| H3 | C5 | N1 | H17 | 139.3° | 120.0° |
| H4 | C5 | N1 | H17 | 20.6° | 120.0° |
| H5 | C6 | C7 | H6 | 0.2° | 0.0° |
| H7 | C8 | H8 | H9 | 120.0° | 120.1° |
| H10 | C9 | C10 | H11 | 0.7° | 0.3° |
| H15 | C17 | C18 | H16 | 0.1° | 0.1° |
