VRQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | sing | 1.47Å | 1.44Å | |
| N1 | C2 | sing | 1.35Å | 1.44Å | |
| N1 | C5 | sing | 1.46Å | 1.47Å | |
| C2 | C3 | sing | 1.47Å | 1.52Å | |
| C2 | O1 | doub | 1.22Å | 1.19Å | |
| C3 | C4 | doub | 1.33Å | 1.31Å | |
| C5 | C6 | sing | 1.53Å | 1.54Å | |
| C6 | O2 | sing | 1.43Å | 1.41Å | |
| O2 | C7 | sing | 1.36Å | 1.40Å | |
| C7 | C12 | doub | 1.39Å | 1.37Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.37Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.37Å | Aromatic |
| C9 | CL1 | sing | 1.74Å | 1.79Å | |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | O3 | sing | 1.36Å | 1.40Å | |
| O3 | C13 | sing | 1.36Å | 1.40Å | |
| C13 | C18 | doub | 1.41Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.36Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.41Å | 1.40Å | Aromatic |
| C17 | C23 | sing | 1.40Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.42Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.41Å | 1.38Å | Aromatic |
| C19 | C20 | doub | 1.36Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.41Å | 1.37Å | Aromatic |
| C21 | C22 | sing | 1.43Å | 1.53Å | |
| C21 | C23 | doub | 1.39Å | 1.39Å | Aromatic |
| C22 | N2 | trip | 1.14Å | 1.13Å | |
| C8 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C19 | H17 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C20 | H18 | sing | 1.08Å | 1.08Å | |
| C23 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | C2 | 117.0° | 120.0° |
| C1 | N1 | C5 | 118.0° | 120.0° |
| N1 | C1 | H3 | 109.5° | 109.5° |
| N1 | C1 | H1 | 109.5° | 109.5° |
| N1 | C1 | H2 | 109.5° | 109.5° |
| C2 | N1 | C5 | 125.0° | 120.0° |
| N1 | C2 | C3 | 115.9° | 120.0° |
| N1 | C2 | O1 | 121.6° | 120.0° |
| N1 | C5 | C6 | 120.3° | 109.5° |
| N1 | C5 | H7 | 106.7° | 109.5° |
| N1 | C5 | H8 | 106.7° | 109.4° |
| C3 | C2 | O1 | 122.5° | 120.0° |
| C2 | C3 | C4 | 120.2° | 120.0° |
| C2 | C3 | H4 | 119.9° | 120.0° |
| C4 | C3 | H4 | 119.9° | 120.0° |
| C3 | C4 | H6 | 120.0° | 120.0° |
| C3 | C4 | H5 | 120.0° | 120.0° |
| C5 | C6 | O2 | 118.1° | 109.4° |
| C5 | C6 | H9 | 107.3° | 109.5° |
| C5 | C6 | H10 | 107.3° | 109.5° |
| C6 | C5 | H7 | 106.7° | 109.5° |
| C6 | C5 | H8 | 106.7° | 109.4° |
| C6 | O2 | C7 | 119.6° | 117.0° |
| O2 | C6 | H9 | 107.3° | 109.5° |
| O2 | C6 | H10 | 107.3° | 109.4° |
| O2 | C7 | C12 | 117.0° | 120.1° |
| O2 | C7 | C8 | 122.8° | 120.1° |
| C12 | C7 | C8 | 120.2° | 119.8° |
| C7 | C12 | C11 | 120.1° | 119.9° |
| C7 | C12 | O3 | 114.9° | 120.0° |
| C7 | C8 | C9 | 121.0° | 120.0° |
| C7 | C8 | H11 | 119.5° | 120.0° |
| C8 | C9 | CL1 | 116.6° | 119.9° |
| C8 | C9 | C10 | 119.3° | 120.1° |
| C9 | C8 | H11 | 119.5° | 120.0° |
| CL1 | C9 | C10 | 124.1° | 119.9° |
| C9 | C10 | C11 | 120.1° | 120.1° |
| C9 | C10 | H12 | 119.9° | 119.9° |
| C10 | C11 | C12 | 119.3° | 120.0° |
| C11 | C10 | H12 | 120.0° | 119.9° |
| C10 | C11 | H13 | 120.3° | 120.0° |
| C11 | C12 | O3 | 125.0° | 120.1° |
| C12 | C11 | H13 | 120.4° | 120.0° |
| C12 | O3 | C13 | 115.6° | 117.9° |
| O3 | C13 | C18 | 118.1° | 120.2° |
| O3 | C13 | C14 | 122.1° | 120.3° |
| C18 | C13 | C14 | 119.8° | 119.5° |
| C13 | C18 | C17 | 121.0° | 119.3° |
| C13 | C18 | C19 | 119.7° | 121.0° |
| C13 | C14 | C15 | 119.7° | 120.8° |
| C13 | C14 | H14 | 120.2° | 119.6° |
| C14 | C15 | C16 | 120.5° | 121.1° |
| C14 | C15 | H15 | 119.7° | 119.5° |
| C15 | C14 | H14 | 120.1° | 119.7° |
| C15 | C16 | C17 | 119.8° | 119.9° |
| C16 | C15 | H15 | 119.7° | 119.5° |
| C15 | C16 | H16 | 120.1° | 120.1° |
| C16 | C17 | C23 | 121.3° | 121.0° |
| C16 | C17 | C18 | 119.1° | 119.5° |
| C17 | C16 | H16 | 120.1° | 120.0° |
| C23 | C17 | C18 | 119.5° | 119.5° |
| C17 | C23 | C21 | 120.7° | 119.4° |
| C17 | C23 | H19 | 119.6° | 120.3° |
| C17 | C18 | C19 | 119.3° | 119.7° |
| C18 | C19 | C20 | 120.9° | 120.0° |
| C18 | C19 | H17 | 119.5° | 120.0° |
| C19 | C20 | C21 | 120.0° | 120.8° |
| C20 | C19 | H17 | 119.5° | 120.0° |
| C19 | C20 | H18 | 120.0° | 119.5° |
| C20 | C21 | C22 | 119.9° | 119.8° |
| C20 | C21 | C23 | 119.5° | 120.5° |
| C21 | C20 | H18 | 120.0° | 119.6° |
| C22 | C21 | C23 | 120.6° | 119.8° |
| C21 | C22 | N2 | 179.3° | 179.9° |
| C21 | C23 | H19 | 119.7° | 120.2° |
| H9 | C6 | H10 | 109.5° | 109.5° |
| H7 | C5 | H8 | 109.5° | 109.4° |
| H6 | C4 | H5 | 120.0° | 120.0° |
| H3 | C1 | H1 | 109.4° | 109.5° |
| H3 | C1 | H2 | 109.4° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | C2 | C5 | 178.6° | 179.9° |
| C1 | N1 | C2 | C3 | 0.8° | 0.0° |
| C1 | N1 | C2 | O1 | 178.8° | 180.0° |
| C1 | N1 | C5 | C6 | 167.1° | 90.0° |
| C1 | N1 | C5 | H7 | 45.6° | 30.1° |
| C1 | N1 | C5 | H8 | 71.4° | 150.0° |
| N1 | C1 | H3 | H1 | 120.0° | 120.0° |
| N1 | C1 | H3 | H2 | 120.0° | 120.0° |
| N1 | C1 | H1 | H2 | 120.0° | 120.0° |
| N1 | C2 | C3 | O1 | 178.0° | 180.0° |
| N1 | C2 | C3 | C4 | 147.9° | 180.0° |
| C2 | N1 | C5 | C6 | 11.6° | 89.9° |
| N1 | C2 | C3 | H4 | 32.1° | 0.0° |
| C2 | N1 | C5 | H7 | 133.1° | 150.0° |
| C2 | N1 | C5 | H8 | 110.0° | 30.0° |
| C2 | N1 | C1 | H3 | 180.0° | 90.0° |
| C2 | N1 | C1 | H1 | 60.0° | 150.0° |
| C2 | N1 | C1 | H2 | 60.0° | 30.0° |
| C5 | N1 | C2 | C3 | 179.4° | 180.0° |
| C5 | N1 | C2 | O1 | 2.6° | 0.1° |
| N1 | C5 | C6 | H7 | 121.5° | 120.1° |
| N1 | C5 | C6 | H8 | 121.5° | 120.0° |
| N1 | C5 | C6 | O2 | 43.1° | 65.0° |
| N1 | C5 | C6 | H9 | 164.3° | 175.0° |
| N1 | C5 | C6 | H10 | 78.2° | 54.9° |
| N1 | C5 | H7 | H8 | 115.1° | 119.9° |
| C5 | N1 | C1 | H3 | 1.3° | 90.0° |
| C5 | N1 | C1 | H1 | 118.7° | 30.0° |
| C5 | N1 | C1 | H2 | 121.3° | 150.0° |
| C2 | C3 | C4 | H4 | 180.0° | 180.0° |
| C2 | C3 | C4 | H6 | 180.0° | 180.0° |
| C2 | C3 | C4 | H5 | 0.0° | 0.0° |
| O1 | C2 | C3 | C4 | 34.1° | 0.0° |
| O1 | C2 | C3 | H4 | 145.9° | 180.0° |
| C3 | C4 | H6 | H5 | 180.0° | 180.0° |
| C5 | C6 | O2 | H9 | 121.2° | 120.0° |
| C5 | C6 | O2 | H10 | 121.3° | 120.0° |
| C5 | C6 | O2 | C7 | 105.3° | 180.0° |
| C5 | C6 | H9 | H10 | 116.1° | 120.1° |
| C6 | C5 | H7 | H8 | 115.1° | 120.0° |
| C6 | O2 | C7 | C12 | 175.2° | 180.0° |
| C6 | O2 | C7 | C8 | 6.0° | 0.5° |
| O2 | C6 | H9 | H10 | 116.1° | 119.9° |
| O2 | C6 | C5 | H7 | 78.4° | 55.1° |
| O2 | C6 | C5 | H8 | 164.6° | 175.0° |
| O2 | C7 | C12 | C8 | 178.8° | 179.5° |
| O2 | C7 | C8 | C9 | 178.3° | 180.0° |
| O2 | C7 | C12 | C11 | 178.1° | 179.9° |
| O2 | C7 | C12 | O3 | 0.2° | 0.2° |
| O2 | C7 | C8 | H11 | 1.7° | 0.1° |
| C7 | O2 | C6 | H9 | 15.9° | 59.9° |
| C7 | O2 | C6 | H10 | 133.4° | 60.0° |
| C12 | C7 | C8 | C9 | 0.4° | 0.5° |
| C7 | C12 | C11 | C10 | 0.7° | 0.3° |
| C7 | C12 | C11 | O3 | 178.1° | 179.7° |
| C7 | C12 | O3 | C13 | 106.8° | 81.2° |
| C12 | C7 | C8 | H11 | 179.6° | 179.6° |
| C7 | C12 | C11 | H13 | 179.3° | 179.8° |
| C7 | C8 | C9 | H11 | 180.0° | 179.8° |
| C7 | C8 | C9 | CL1 | 179.2° | 179.8° |
| C7 | C8 | C9 | C10 | 0.2° | 0.3° |
| C8 | C7 | C12 | C11 | 0.7° | 0.6° |
| C8 | C7 | C12 | O3 | 179.0° | 179.7° |
| C8 | C9 | CL1 | C10 | 179.3° | 180.0° |
| C8 | C9 | C10 | C11 | 0.2° | 0.0° |
| C8 | C9 | C10 | H12 | 179.8° | 180.0° |
| CL1 | C9 | C10 | C11 | 179.1° | 180.0° |
| CL1 | C9 | C8 | H11 | 0.8° | 0.1° |
| CL1 | C9 | C10 | H12 | 0.9° | 0.0° |
| C9 | C10 | C11 | H12 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.4° | 0.1° |
| C10 | C9 | C8 | H11 | 179.8° | 179.9° |
| C9 | C10 | C11 | H13 | 179.6° | 180.0° |
| C10 | C11 | C12 | H13 | 180.0° | 179.9° |
| C10 | C11 | C12 | O3 | 178.8° | 180.0° |
| C11 | C12 | O3 | C13 | 75.0° | 99.1° |
| C12 | C11 | C10 | H12 | 179.6° | 180.0° |
| C12 | O3 | C13 | C18 | 160.5° | 174.2° |
| C12 | O3 | C13 | C14 | 19.0° | 5.6° |
| O3 | C12 | C11 | H13 | 1.2° | 0.0° |
| O3 | C13 | C18 | C14 | 179.6° | 179.8° |
| O3 | C13 | C14 | C15 | 178.6° | 179.7° |
| O3 | C13 | C18 | C17 | 179.2° | 179.7° |
| O3 | C13 | C18 | C19 | 0.0° | 0.2° |
| O3 | C13 | C14 | H14 | 1.4° | 0.2° |
| C18 | C13 | C14 | C15 | 0.9° | 0.1° |
| C13 | C18 | C17 | C16 | 0.3° | 0.0° |
| C13 | C18 | C17 | C23 | 178.6° | 179.9° |
| C13 | C18 | C17 | C19 | 179.2° | 179.9° |
| C13 | C18 | C19 | C20 | 179.3° | 179.9° |
| C13 | C18 | C19 | H17 | 0.7° | 0.1° |
| C18 | C13 | C14 | H14 | 179.1° | 180.0° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.8° | 0.0° |
| C14 | C13 | C18 | C17 | 0.4° | 0.1° |
| C14 | C13 | C18 | C19 | 179.6° | 180.0° |
| C13 | C14 | C15 | H15 | 179.2° | 179.9° |
| C14 | C15 | C16 | H15 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 0.1° | 0.1° |
| C14 | C15 | C16 | H16 | 179.9° | 179.9° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | C23 | 178.7° | 180.0° |
| C15 | C16 | C17 | C18 | 0.5° | 0.1° |
| C16 | C15 | C14 | H14 | 179.2° | 179.9° |
| C16 | C17 | C23 | C18 | 178.2° | 180.0° |
| C16 | C17 | C18 | C19 | 178.9° | 179.9° |
| C16 | C17 | C23 | C21 | 179.0° | 179.9° |
| C17 | C16 | C15 | H15 | 179.9° | 180.0° |
| C16 | C17 | C23 | H19 | 1.0° | 0.1° |
| C23 | C17 | C18 | C19 | 0.7° | 0.0° |
| C17 | C23 | C21 | C20 | 0.2° | 0.0° |
| C17 | C23 | C21 | C22 | 179.7° | 179.9° |
| C17 | C23 | C21 | H19 | 180.0° | 179.9° |
| C23 | C17 | C16 | H16 | 1.3° | 0.0° |
| C17 | C18 | C19 | C20 | 0.1° | 0.0° |
| C18 | C17 | C23 | C21 | 0.8° | 0.0° |
| C18 | C17 | C16 | H16 | 179.6° | 179.9° |
| C17 | C18 | C19 | H17 | 179.9° | 180.0° |
| C18 | C17 | C23 | H19 | 179.2° | 179.9° |
| C18 | C19 | C20 | H17 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.7° | 0.0° |
| C18 | C19 | C20 | H18 | 179.3° | 179.9° |
| C19 | C20 | C21 | H18 | 180.0° | 179.9° |
| C19 | C20 | C21 | C22 | 179.6° | 179.9° |
| C19 | C20 | C21 | C23 | 0.5° | 0.0° |
| C20 | C21 | C22 | C23 | 179.8° | 180.0° |
| C20 | C21 | C22 | N2 | 160.5° | 111.7° |
| C21 | C20 | C19 | H17 | 179.3° | 180.0° |
| C20 | C21 | C23 | H19 | 179.8° | 180.0° |
| C22 | C21 | C20 | H18 | 0.4° | 0.0° |
| C22 | C21 | C23 | H19 | 0.4° | 0.0° |
| C23 | C21 | C22 | N2 | 19.3° | 68.4° |
| C23 | C21 | C20 | H18 | 179.5° | 180.0° |
| H12 | C10 | C11 | H13 | 0.4° | 0.0° |
| H9 | C6 | C5 | H7 | 42.8° | 64.9° |
| H9 | C6 | C5 | H8 | 74.2° | 55.0° |
| H10 | C6 | C5 | H7 | 160.3° | 175.0° |
| H10 | C6 | C5 | H8 | 43.3° | 65.0° |
| H4 | C3 | C4 | H6 | 0.0° | 0.0° |
| H4 | C3 | C4 | H5 | 180.0° | 180.0° |
| H15 | C15 | C16 | H16 | 0.1° | 0.0° |
| H15 | C15 | C14 | H14 | 0.8° | 0.0° |
| H17 | C19 | C20 | H18 | 0.7° | 0.0° |
| H3 | C1 | H1 | H2 | 120.0° | 120.0° |
