VRF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | O2 | sing | 1.36Å | 1.40Å | |
| C7 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| O2 | C6 | sing | 1.43Å | 1.40Å | |
| C6 | C5 | sing | 1.53Å | 1.54Å | |
| O1 | C2 | doub | 1.22Å | 1.19Å | |
| C11 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | O3 | sing | 1.36Å | 1.39Å | |
| C5 | N1 | sing | 1.47Å | 1.46Å | |
| C4 | C3 | doub | 1.33Å | 1.31Å | |
| C2 | N1 | sing | 1.35Å | 1.44Å | |
| C2 | C3 | sing | 1.47Å | 1.51Å | |
| N1 | C1 | sing | 1.47Å | 1.45Å | |
| O3 | C13 | sing | 1.36Å | 1.41Å | |
| C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C18 | sing | 1.41Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.36Å | 1.38Å | Aromatic |
| C18 | C19 | doub | 1.40Å | 1.38Å | Aromatic |
| C18 | C17 | sing | 1.42Å | 1.40Å | Aromatic |
| C19 | C20 | sing | 1.36Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.41Å | 1.38Å | Aromatic |
| C17 | C23 | doub | 1.40Å | 1.38Å | Aromatic |
| C20 | C21 | doub | 1.41Å | 1.38Å | Aromatic |
| C23 | C21 | sing | 1.39Å | 1.38Å | Aromatic |
| C21 | C22 | sing | 1.43Å | 1.52Å | |
| C22 | N2 | trip | 1.14Å | 1.13Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| C10 | H13 | sing | 1.08Å | 1.08Å | |
| C11 | H14 | sing | 1.08Å | 1.08Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å | |
| C15 | H16 | sing | 1.08Å | 1.08Å | |
| C16 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | H18 | sing | 1.08Å | 1.08Å | |
| C20 | H19 | sing | 1.08Å | 1.08Å | |
| C23 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C9 | C10 | 120.8° | 120.2° |
| C9 | C8 | C7 | 119.0° | 120.0° |
| C9 | C8 | H11 | 120.5° | 120.0° |
| C8 | C9 | H12 | 119.6° | 119.9° |
| C9 | C10 | C11 | 120.2° | 120.1° |
| C10 | C9 | H12 | 119.6° | 119.9° |
| C9 | C10 | H13 | 119.9° | 119.9° |
| C8 | C7 | O2 | 119.2° | 120.1° |
| C8 | C7 | C12 | 120.2° | 119.8° |
| C7 | C8 | H11 | 120.5° | 120.0° |
| C10 | C11 | C12 | 119.3° | 120.1° |
| C11 | C10 | H13 | 119.9° | 120.0° |
| C10 | C11 | H14 | 120.4° | 120.0° |
| O2 | C7 | C12 | 120.6° | 120.0° |
| C7 | O2 | C6 | 120.8° | 117.0° |
| C7 | C12 | C11 | 120.6° | 119.8° |
| C7 | C12 | O3 | 121.4° | 120.1° |
| O2 | C6 | C5 | 110.4° | 109.5° |
| O2 | C6 | H10 | 109.2° | 109.4° |
| O2 | C6 | H9 | 109.3° | 109.5° |
| C6 | C5 | N1 | 105.7° | 109.4° |
| C6 | C5 | H7 | 110.4° | 109.5° |
| C6 | C5 | H8 | 110.4° | 109.5° |
| C5 | C6 | H10 | 109.2° | 109.5° |
| C5 | C6 | H9 | 109.2° | 109.5° |
| O1 | C2 | N1 | 122.2° | 120.0° |
| O1 | C2 | C3 | 120.6° | 120.0° |
| C11 | C12 | O3 | 118.0° | 120.1° |
| C12 | C11 | H14 | 120.3° | 119.9° |
| C12 | O3 | C13 | 111.3° | 118.0° |
| C5 | N1 | C2 | 117.6° | 120.0° |
| C5 | N1 | C1 | 124.7° | 120.0° |
| N1 | C5 | H7 | 110.4° | 109.5° |
| N1 | C5 | H8 | 110.4° | 109.5° |
| C4 | C3 | C2 | 116.3° | 120.0° |
| C4 | C3 | H4 | 121.8° | 120.0° |
| C3 | C4 | H5 | 120.0° | 120.0° |
| C3 | C4 | H6 | 120.0° | 120.0° |
| N1 | C2 | C3 | 117.2° | 120.0° |
| C2 | N1 | C1 | 117.7° | 120.0° |
| C2 | C3 | H4 | 121.8° | 120.0° |
| N1 | C1 | H1 | 109.5° | 109.4° |
| N1 | C1 | H2 | 109.5° | 109.5° |
| N1 | C1 | H3 | 109.5° | 109.5° |
| O3 | C13 | C14 | 120.5° | 120.2° |
| O3 | C13 | C18 | 121.4° | 120.2° |
| C13 | C14 | C15 | 120.5° | 120.8° |
| C14 | C13 | C18 | 118.1° | 119.5° |
| C13 | C14 | H15 | 119.7° | 119.6° |
| C14 | C15 | C16 | 121.2° | 121.1° |
| C15 | C14 | H15 | 119.7° | 119.6° |
| C14 | C15 | H16 | 119.4° | 119.4° |
| C13 | C18 | C19 | 120.1° | 121.1° |
| C13 | C18 | C17 | 121.3° | 119.2° |
| C15 | C16 | C17 | 118.9° | 120.0° |
| C16 | C15 | H16 | 119.4° | 119.5° |
| C15 | C16 | H17 | 120.6° | 120.0° |
| C19 | C18 | C17 | 118.6° | 119.7° |
| C18 | C19 | C20 | 120.2° | 120.1° |
| C18 | C19 | H18 | 119.9° | 120.0° |
| C18 | C17 | C16 | 119.9° | 119.5° |
| C18 | C17 | C23 | 121.4° | 119.5° |
| C19 | C20 | C21 | 120.7° | 120.7° |
| C20 | C19 | H18 | 119.9° | 119.9° |
| C19 | C20 | H19 | 119.6° | 119.6° |
| C16 | C17 | C23 | 118.7° | 121.1° |
| C17 | C16 | H17 | 120.6° | 120.0° |
| C17 | C23 | C21 | 119.5° | 119.5° |
| C17 | C23 | H20 | 120.3° | 120.3° |
| C20 | C21 | C23 | 119.7° | 120.5° |
| C20 | C21 | C22 | 119.0° | 119.8° |
| C21 | C20 | H19 | 119.7° | 119.6° |
| C23 | C21 | C22 | 121.3° | 119.7° |
| C21 | C23 | H20 | 120.3° | 120.3° |
| C21 | C22 | N2 | 179.4° | 179.9° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H5 | C4 | H6 | 120.0° | 120.0° |
| H7 | C5 | H8 | 109.5° | 109.5° |
| H10 | C6 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C9 | C10 | H12 | 180.0° | 180.0° |
| C9 | C8 | C7 | H11 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.2° | 0.0° |
| C9 | C8 | C7 | O2 | 178.5° | 179.9° |
| C9 | C8 | C7 | C12 | 1.6° | 0.3° |
| C8 | C9 | C10 | H13 | 179.8° | 180.0° |
| C10 | C9 | C8 | C7 | 0.7° | 0.0° |
| C9 | C10 | C11 | H13 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.2° | 0.3° |
| C10 | C9 | C8 | H11 | 179.3° | 180.0° |
| C9 | C10 | C11 | H14 | 179.8° | 180.0° |
| C8 | C7 | O2 | C12 | 176.9° | 179.7° |
| C8 | C7 | O2 | C6 | 107.2° | 0.4° |
| C8 | C7 | C12 | C11 | 1.5° | 0.5° |
| C8 | C7 | C12 | O3 | 179.6° | 179.7° |
| C7 | C8 | C9 | H12 | 179.3° | 180.0° |
| C10 | C11 | C12 | C7 | 0.6° | 0.5° |
| C10 | C11 | C12 | H14 | 180.0° | 179.7° |
| C10 | C11 | C12 | O3 | 179.5° | 179.7° |
| C11 | C10 | C9 | H12 | 179.8° | 180.0° |
| C7 | O2 | C6 | C5 | 129.2° | 180.0° |
| O2 | C7 | C12 | C11 | 178.5° | 179.8° |
| O2 | C7 | C12 | O3 | 2.7° | 0.1° |
| C7 | O2 | C6 | H10 | 110.7° | 60.1° |
| C7 | O2 | C6 | H9 | 9.1° | 59.9° |
| O2 | C7 | C8 | H11 | 1.5° | 0.1° |
| C12 | C7 | O2 | C6 | 75.8° | 180.0° |
| C7 | C12 | C11 | O3 | 178.9° | 179.7° |
| C7 | C12 | O3 | C13 | 114.7° | 81.5° |
| C12 | C7 | C8 | H11 | 178.4° | 179.7° |
| C7 | C12 | C11 | H14 | 179.4° | 179.7° |
| O2 | C6 | C5 | H10 | 120.1° | 119.9° |
| O2 | C6 | C5 | H9 | 120.2° | 120.1° |
| O2 | C6 | C5 | N1 | 134.5° | 65.0° |
| O2 | C6 | C5 | H7 | 15.1° | 54.9° |
| O2 | C6 | C5 | H8 | 106.1° | 175.0° |
| O2 | C6 | H10 | H9 | 119.6° | 120.0° |
| C6 | C5 | N1 | H7 | 119.4° | 120.0° |
| C6 | C5 | N1 | H8 | 119.4° | 120.0° |
| C6 | C5 | N1 | C2 | 69.0° | 90.3° |
| C6 | C5 | N1 | C1 | 109.0° | 90.0° |
| C6 | C5 | H7 | H8 | 121.7° | 120.0° |
| C5 | C6 | H10 | H9 | 119.5° | 120.0° |
| O1 | C2 | N1 | C5 | 0.6° | 0.3° |
| O1 | C2 | C3 | C4 | 43.0° | 0.0° |
| O1 | C2 | N1 | C3 | 178.9° | 180.0° |
| O1 | C2 | N1 | C1 | 178.8° | 179.9° |
| O1 | C2 | C3 | H4 | 137.0° | 179.9° |
| C11 | C12 | O3 | C13 | 66.4° | 98.8° |
| C12 | C11 | C10 | H13 | 179.7° | 179.7° |
| C12 | O3 | C13 | C14 | 52.2° | 5.7° |
| C12 | O3 | C13 | C18 | 129.6° | 174.7° |
| O3 | C12 | C11 | H14 | 0.5° | 0.0° |
| C5 | N1 | C2 | C1 | 178.2° | 179.7° |
| C5 | N1 | C2 | C3 | 178.2° | 179.7° |
| C5 | N1 | C1 | H1 | 180.0° | 90.3° |
| C5 | N1 | C1 | H2 | 60.0° | 29.7° |
| C5 | N1 | C1 | H3 | 60.0° | 149.7° |
| N1 | C5 | H7 | H8 | 121.8° | 120.0° |
| N1 | C5 | C6 | H10 | 105.4° | 175.0° |
| N1 | C5 | C6 | H9 | 14.3° | 55.0° |
| C4 | C3 | C2 | N1 | 135.9° | 180.0° |
| C4 | C3 | C2 | H4 | 180.0° | 179.9° |
| C3 | C4 | H5 | H6 | 180.0° | 179.9° |
| C2 | N1 | C1 | H1 | 2.0° | 90.0° |
| C2 | N1 | C1 | H2 | 118.0° | 150.0° |
| C2 | N1 | C1 | H3 | 122.0° | 30.0° |
| N1 | C2 | C3 | H4 | 44.1° | 0.1° |
| C2 | N1 | C5 | H7 | 171.6° | 29.7° |
| C2 | N1 | C5 | H8 | 50.4° | 149.7° |
| C3 | C2 | N1 | C1 | 0.1° | 0.0° |
| C2 | C3 | C4 | H5 | 180.0° | 0.0° |
| C2 | C3 | C4 | H6 | 0.0° | 180.0° |
| N1 | C1 | H1 | H2 | 120.0° | 120.0° |
| N1 | C1 | H1 | H3 | 120.0° | 120.0° |
| N1 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | N1 | C5 | H7 | 10.4° | 150.0° |
| C1 | N1 | C5 | H8 | 131.6° | 30.0° |
| O3 | C13 | C14 | C18 | 178.3° | 179.6° |
| O3 | C13 | C14 | C15 | 178.5° | 179.8° |
| O3 | C13 | C18 | C19 | 1.8° | 0.3° |
| O3 | C13 | C18 | C17 | 178.5° | 179.7° |
| O3 | C13 | C14 | H15 | 1.5° | 0.4° |
| C13 | C14 | C15 | H15 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.0° | 0.1° |
| C14 | C13 | C18 | C19 | 179.9° | 180.0° |
| C14 | C13 | C18 | C17 | 0.3° | 0.1° |
| C13 | C14 | C15 | H16 | 180.0° | 179.9° |
| C15 | C14 | C13 | C18 | 0.2° | 0.1° |
| C14 | C15 | C16 | H16 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.1° | 0.0° |
| C14 | C15 | C16 | H17 | 179.8° | 180.0° |
| C13 | C18 | C19 | C17 | 179.7° | 179.9° |
| C13 | C18 | C19 | C20 | 179.4° | 179.9° |
| C13 | C18 | C17 | C16 | 0.1° | 0.0° |
| C13 | C18 | C17 | C23 | 179.2° | 179.9° |
| C18 | C13 | C14 | H15 | 179.8° | 180.0° |
| C13 | C18 | C19 | H18 | 0.6° | 0.0° |
| C15 | C16 | C17 | C18 | 0.1° | 0.0° |
| C15 | C16 | C17 | H17 | 180.0° | 179.9° |
| C15 | C16 | C17 | C23 | 179.4° | 179.9° |
| C16 | C15 | C14 | H15 | 180.0° | 180.0° |
| C18 | C19 | C20 | H18 | 180.0° | 180.0° |
| C19 | C18 | C17 | C16 | 179.8° | 180.0° |
| C19 | C18 | C17 | C23 | 0.5° | 0.1° |
| C18 | C19 | C20 | C21 | 0.2° | 0.1° |
| C18 | C19 | C20 | H19 | 179.8° | 180.0° |
| C17 | C18 | C19 | C20 | 0.2° | 0.0° |
| C18 | C17 | C16 | C23 | 179.3° | 179.9° |
| C18 | C17 | C23 | C21 | 0.2° | 0.2° |
| C18 | C17 | C16 | H17 | 179.9° | 179.9° |
| C17 | C18 | C19 | H18 | 179.8° | 180.0° |
| C18 | C17 | C23 | H20 | 179.8° | 180.0° |
| C19 | C20 | C21 | H19 | 180.0° | 179.9° |
| C19 | C20 | C21 | C23 | 0.5° | 0.2° |
| C19 | C20 | C21 | C22 | 179.8° | 179.9° |
| C16 | C17 | C23 | C21 | 179.5° | 179.9° |
| C17 | C16 | C15 | H16 | 179.9° | 180.0° |
| C16 | C17 | C23 | H20 | 0.5° | 0.1° |
| C17 | C23 | C21 | C20 | 0.2° | 0.2° |
| C17 | C23 | C21 | H20 | 180.0° | 179.8° |
| C17 | C23 | C21 | C22 | 180.0° | 179.9° |
| C23 | C17 | C16 | H17 | 0.5° | 0.0° |
| C20 | C21 | C23 | C22 | 179.8° | 179.9° |
| C20 | C21 | C22 | N2 | 7.4° | 51.8° |
| C21 | C20 | C19 | H18 | 179.8° | 180.0° |
| C20 | C21 | C23 | H20 | 179.7° | 179.9° |
| C23 | C21 | C22 | N2 | 172.3° | 128.0° |
| C23 | C21 | C20 | H19 | 179.6° | 179.9° |
| C22 | C21 | C20 | H19 | 0.2° | 0.0° |
| C22 | C21 | C23 | H20 | 0.0° | 0.1° |
| H1 | C1 | H2 | H3 | 120.0° | 120.1° |
| H4 | C3 | C4 | H5 | 0.0° | 180.0° |
| H4 | C3 | C4 | H6 | 180.0° | 0.1° |
| H7 | C5 | C6 | H10 | 135.2° | 65.0° |
| H7 | C5 | C6 | H9 | 105.1° | 175.0° |
| H8 | C5 | C6 | H10 | 14.0° | 55.0° |
| H8 | C5 | C6 | H9 | 133.7° | 64.9° |
| H11 | C8 | C9 | H12 | 0.7° | 0.0° |
| H12 | C9 | C10 | H13 | 0.2° | 0.0° |
| H13 | C10 | C11 | H14 | 0.3° | 0.0° |
| H15 | C14 | C15 | H16 | 0.0° | 0.1° |
| H16 | C15 | C16 | H17 | 0.2° | 0.1° |
| H18 | C19 | C20 | H19 | 0.2° | 0.0° |
