QVJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | N | sing | 1.47Å | 1.45Å | |
| N | C1 | sing | 1.35Å | 1.33Å | |
| O | C1 | doub | 1.21Å | 1.23Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C18 | C19 | doub | 1.36Å | 1.37Å | Aromatic |
| C18 | C17 | sing | 1.40Å | 1.42Å | Aromatic |
| C16 | N2 | doub | 1.31Å | 1.32Å | Aromatic |
| C16 | C17 | sing | 1.40Å | 1.41Å | Aromatic |
| C19 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| N2 | C15 | sing | 1.33Å | 1.34Å | Aromatic |
| C17 | C22 | doub | 1.42Å | 1.43Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C20 | C21 | doub | 1.36Å | 1.37Å | Aromatic |
| C2 | O1 | sing | 1.43Å | 1.42Å | |
| C22 | C14 | sing | 1.41Å | 1.43Å | Aromatic |
| C22 | C21 | sing | 1.40Å | 1.42Å | Aromatic |
| C14 | N1 | sing | 1.40Å | 1.41Å | |
| O1 | C3 | sing | 1.43Å | 1.42Å | |
| N1 | C13 | sing | 1.35Å | 1.34Å | |
| C3 | C4 | sing | 1.53Å | 1.55Å | |
| C13 | C4 | sing | 1.51Å | 1.55Å | |
| C13 | O3 | doub | 1.21Å | 1.23Å | |
| C4 | C5 | sing | 1.53Å | 1.55Å | |
| C4 | C12 | sing | 1.51Å | 1.53Å | |
| C5 | C6 | sing | 1.53Å | 1.51Å | |
| C6 | O2 | sing | 1.43Å | 1.45Å | |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | O2 | sing | 1.36Å | 1.38Å | |
| C7 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | CL | sing | 1.74Å | 1.74Å | |
| C10 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| C20 | H8 | sing | 1.08Å | 1.08Å | |
| C21 | H9 | sing | 1.08Å | 1.08Å | |
| C19 | H10 | sing | 1.08Å | 1.08Å | |
| C18 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C9 | H14 | sing | 1.08Å | 1.08Å | |
| C3 | H15 | sing | 1.09Å | 1.10Å | |
| C3 | H16 | sing | 1.09Å | 1.10Å | |
| C2 | H17 | sing | 1.09Å | 1.10Å | |
| C2 | H18 | sing | 1.09Å | 1.10Å | |
| N | H19 | sing | 0.97Å | 1.00Å | |
| C | H20 | sing | 1.09Å | 1.10Å | |
| C | H21 | sing | 1.09Å | 1.10Å | |
| C | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | N | C1 | 122.4° | 120.0° |
| C | N | H19 | 118.8° | 120.0° |
| N | C | H20 | 109.5° | 109.4° |
| N | C | H21 | 109.5° | 109.5° |
| N | C | H22 | 109.4° | 109.5° |
| N | C1 | O | 122.3° | 120.0° |
| N | C1 | C2 | 118.3° | 120.0° |
| C1 | N | H19 | 118.8° | 120.0° |
| O | C1 | C2 | 119.3° | 120.1° |
| C1 | C2 | O1 | 113.8° | 109.4° |
| C1 | C2 | H17 | 108.3° | 109.5° |
| C1 | C2 | H18 | 108.4° | 109.5° |
| C19 | C18 | C17 | 120.5° | 119.6° |
| C18 | C19 | C20 | 120.6° | 121.0° |
| C18 | C19 | H10 | 119.7° | 119.5° |
| C19 | C18 | H11 | 119.7° | 120.1° |
| C18 | C17 | C16 | 122.8° | 122.0° |
| C18 | C17 | C22 | 119.2° | 119.3° |
| C17 | C18 | H11 | 119.8° | 120.3° |
| N2 | C16 | C17 | 124.2° | 120.2° |
| C16 | N2 | C15 | 117.5° | 122.8° |
| N2 | C16 | H12 | 117.9° | 119.9° |
| C16 | C17 | C22 | 117.8° | 118.7° |
| C17 | C16 | H12 | 117.9° | 119.9° |
| C19 | C20 | C21 | 120.7° | 121.0° |
| C19 | C20 | H8 | 119.7° | 119.5° |
| C20 | C19 | H10 | 119.7° | 119.5° |
| N2 | C15 | C14 | 125.6° | 121.6° |
| N2 | C15 | H7 | 117.2° | 119.2° |
| C17 | C22 | C14 | 118.1° | 118.2° |
| C17 | C22 | C21 | 117.8° | 119.6° |
| C15 | C14 | C22 | 116.8° | 118.4° |
| C15 | C14 | N1 | 120.0° | 120.8° |
| C14 | C15 | H7 | 117.2° | 119.2° |
| C20 | C21 | C22 | 121.1° | 119.5° |
| C21 | C20 | H8 | 119.7° | 119.5° |
| C20 | C21 | H9 | 119.5° | 120.2° |
| C2 | O1 | C3 | 112.5° | 114.0° |
| O1 | C2 | H17 | 108.4° | 109.5° |
| O1 | C2 | H18 | 108.4° | 109.5° |
| C14 | C22 | C21 | 123.7° | 122.2° |
| C22 | C14 | N1 | 121.7° | 120.8° |
| C22 | C21 | H9 | 119.4° | 120.3° |
| C14 | N1 | C13 | 134.0° | 120.0° |
| C14 | N1 | H1 | 113.0° | 120.0° |
| O1 | C3 | C4 | 111.6° | 109.5° |
| O1 | C3 | H15 | 108.9° | 109.5° |
| O1 | C3 | H16 | 108.9° | 109.5° |
| N1 | C13 | C4 | 119.1° | 120.0° |
| N1 | C13 | O3 | 119.7° | 120.0° |
| C13 | N1 | H1 | 113.0° | 120.0° |
| C3 | C4 | C13 | 113.8° | 109.4° |
| C3 | C4 | C5 | 109.2° | 109.4° |
| C3 | C4 | C12 | 109.2° | 109.4° |
| C4 | C3 | H15 | 108.9° | 109.5° |
| C4 | C3 | H16 | 109.0° | 109.4° |
| C4 | C13 | O3 | 120.9° | 120.0° |
| C13 | C4 | C5 | 109.3° | 109.5° |
| C13 | C4 | C12 | 107.5° | 109.4° |
| C5 | C4 | C12 | 107.5° | 109.7° |
| C4 | C5 | C6 | 111.9° | 108.3° |
| C4 | C5 | H2 | 108.9° | 109.7° |
| C4 | C5 | H3 | 108.8° | 109.7° |
| C4 | C12 | C11 | 119.6° | 118.8° |
| C4 | C12 | C7 | 122.1° | 121.4° |
| C5 | C6 | O2 | 113.4° | 108.4° |
| C6 | C5 | H2 | 108.9° | 109.7° |
| C6 | C5 | H3 | 108.9° | 109.7° |
| C5 | C6 | H4 | 108.5° | 109.6° |
| C5 | C6 | H5 | 108.5° | 109.7° |
| C6 | O2 | C7 | 117.5° | 117.9° |
| O2 | C6 | H4 | 108.5° | 109.7° |
| O2 | C6 | H5 | 108.5° | 109.7° |
| C11 | C12 | C7 | 118.3° | 119.9° |
| C12 | C11 | C10 | 119.6° | 120.3° |
| C12 | C11 | H13 | 120.2° | 119.8° |
| C12 | C7 | O2 | 123.4° | 121.8° |
| C12 | C7 | C8 | 121.5° | 119.7° |
| C11 | C10 | CL | 118.7° | 120.0° |
| C11 | C10 | C9 | 122.0° | 120.0° |
| C10 | C11 | H13 | 120.2° | 119.9° |
| O2 | C7 | C8 | 115.0° | 118.5° |
| C7 | C8 | C9 | 119.3° | 120.3° |
| C7 | C8 | H6 | 120.3° | 119.9° |
| CL | C10 | C9 | 119.2° | 120.0° |
| C10 | C9 | C8 | 119.3° | 119.9° |
| C10 | C9 | H14 | 120.3° | 120.0° |
| C9 | C8 | H6 | 120.3° | 119.9° |
| C8 | C9 | H14 | 120.3° | 120.1° |
| H2 | C5 | H3 | 109.5° | 109.7° |
| H4 | C6 | H5 | 109.5° | 109.7° |
| H15 | C3 | H16 | 109.5° | 109.4° |
| H17 | C2 | H18 | 109.5° | 109.5° |
| H20 | C | H21 | 109.4° | 109.5° |
| H20 | C | H22 | 109.5° | 109.5° |
| H21 | C | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | N | C1 | H19 | 180.0° | 180.0° |
| C | N | C1 | O | 13.9° | 0.0° |
| C | N | C1 | C2 | 161.8° | 180.0° |
| N | C | H20 | H21 | 120.0° | 120.0° |
| N | C | H20 | H22 | 120.0° | 120.0° |
| N | C | H21 | H22 | 120.0° | 120.0° |
| N | C1 | O | C2 | 175.6° | 180.0° |
| N | C1 | C2 | O1 | 58.1° | 180.0° |
| N | C1 | C2 | H17 | 62.5° | 60.0° |
| N | C1 | C2 | H18 | 178.7° | 60.0° |
| C1 | N | C | H20 | 180.0° | 180.0° |
| C1 | N | C | H21 | 60.0° | 60.0° |
| C1 | N | C | H22 | 60.0° | 60.0° |
| O | C1 | C2 | O1 | 126.1° | 0.0° |
| O | C1 | C2 | H17 | 113.2° | 120.0° |
| O | C1 | C2 | H18 | 5.5° | 120.0° |
| O | C1 | N | H19 | 166.1° | 180.0° |
| C1 | C2 | O1 | H17 | 120.6° | 120.0° |
| C1 | C2 | O1 | H18 | 120.6° | 120.0° |
| C1 | C2 | O1 | C3 | 116.9° | 180.0° |
| C1 | C2 | H17 | H18 | 118.0° | 120.0° |
| C2 | C1 | N | H19 | 18.3° | 0.0° |
| C19 | C18 | C17 | H11 | 180.0° | 179.0° |
| C19 | C18 | C17 | C16 | 174.7° | 179.4° |
| C18 | C19 | C20 | H10 | 180.0° | 178.4° |
| C19 | C18 | C17 | C22 | 0.2° | 0.0° |
| C18 | C19 | C20 | C21 | 0.5° | 1.6° |
| C18 | C19 | C20 | H8 | 179.6° | 179.4° |
| C18 | C17 | C16 | N2 | 172.5° | 179.8° |
| C18 | C17 | C16 | C22 | 175.0° | 179.4° |
| C17 | C18 | C19 | C20 | 0.9° | 1.0° |
| C18 | C17 | C22 | C14 | 172.3° | 180.0° |
| C18 | C17 | C22 | C21 | 1.0° | 0.5° |
| C17 | C18 | C19 | H10 | 179.1° | 179.4° |
| C18 | C17 | C16 | H12 | 7.5° | 0.3° |
| N2 | C16 | C17 | H12 | 180.0° | 179.4° |
| N2 | C16 | C17 | C22 | 2.4° | 0.9° |
| C16 | N2 | C15 | C14 | 2.6° | 0.0° |
| C16 | N2 | C15 | H7 | 177.4° | 179.7° |
| C17 | C16 | N2 | C15 | 0.3° | 0.6° |
| C16 | C17 | C22 | C14 | 2.9° | 0.6° |
| C16 | C17 | C22 | C21 | 176.1° | 179.9° |
| C16 | C17 | C18 | H11 | 5.3° | 0.4° |
| C19 | C20 | C21 | H8 | 180.0° | 179.0° |
| C19 | C20 | C21 | C22 | 0.7° | 1.1° |
| C19 | C20 | C21 | H9 | 179.3° | 179.0° |
| C20 | C19 | C18 | H11 | 179.1° | 180.0° |
| N2 | C15 | C14 | H7 | 180.0° | 179.8° |
| N2 | C15 | C14 | C22 | 2.0° | 0.2° |
| N2 | C15 | C14 | N1 | 163.9° | 179.8° |
| C15 | N2 | C16 | H12 | 179.7° | 180.0° |
| C17 | C22 | C14 | C15 | 0.9° | 0.0° |
| C17 | C22 | C21 | C20 | 1.4° | 0.0° |
| C17 | C22 | C14 | C21 | 172.8° | 179.5° |
| C17 | C22 | C14 | N1 | 166.5° | 180.0° |
| C17 | C22 | C21 | H9 | 178.6° | 180.0° |
| C22 | C17 | C18 | H11 | 179.8° | 179.0° |
| C22 | C17 | C16 | H12 | 177.6° | 179.7° |
| C15 | C14 | C22 | N1 | 165.7° | 180.0° |
| C15 | C14 | C22 | C21 | 173.7° | 179.5° |
| C15 | C14 | N1 | C13 | 117.3° | 24.7° |
| C15 | C14 | N1 | H1 | 62.7° | 155.5° |
| C20 | C21 | C22 | C14 | 171.4° | 179.5° |
| C20 | C21 | C22 | H9 | 180.0° | 180.0° |
| C21 | C20 | C19 | H10 | 179.5° | 180.0° |
| C2 | O1 | C3 | C4 | 138.2° | 180.0° |
| C2 | O1 | C3 | H15 | 17.9° | 60.0° |
| C2 | O1 | C3 | H16 | 101.4° | 60.0° |
| O1 | C2 | H17 | H18 | 118.0° | 120.0° |
| C22 | C14 | N1 | C13 | 48.0° | 155.3° |
| C22 | C14 | N1 | H1 | 132.0° | 24.5° |
| C22 | C14 | C15 | H7 | 178.0° | 180.0° |
| C14 | C22 | C21 | H9 | 8.6° | 0.5° |
| C21 | C22 | C14 | N1 | 20.7° | 0.5° |
| C22 | C21 | C20 | H8 | 179.3° | 180.0° |
| C14 | N1 | C13 | H1 | 180.0° | 179.8° |
| C14 | N1 | C13 | C4 | 156.2° | 174.6° |
| C14 | N1 | C13 | O3 | 30.2° | 5.5° |
| N1 | C14 | C15 | H7 | 16.1° | 0.0° |
| O1 | C3 | C4 | H15 | 120.3° | 120.0° |
| O1 | C3 | C4 | H16 | 120.3° | 120.0° |
| O1 | C3 | C4 | C13 | 79.3° | 55.0° |
| O1 | C3 | C4 | C5 | 43.3° | 64.9° |
| O1 | C3 | C4 | C12 | 160.6° | 174.9° |
| O1 | C3 | H15 | H16 | 119.0° | 120.0° |
| C3 | O1 | C2 | H17 | 122.4° | 60.0° |
| C3 | O1 | C2 | H18 | 3.7° | 60.0° |
| N1 | C13 | C4 | C3 | 13.1° | 60.2° |
| N1 | C13 | C4 | O3 | 173.5° | 179.9° |
| N1 | C13 | C4 | C5 | 109.4° | 180.0° |
| N1 | C13 | C4 | C12 | 134.1° | 59.7° |
| C3 | C4 | C13 | C5 | 122.5° | 119.9° |
| C3 | C4 | C13 | C12 | 121.1° | 119.9° |
| C3 | C4 | C13 | O3 | 160.4° | 119.9° |
| C3 | C4 | C5 | C12 | 118.4° | 120.1° |
| C3 | C4 | C5 | C6 | 166.4° | 168.3° |
| C3 | C4 | C12 | C11 | 42.8° | 42.2° |
| C3 | C4 | C12 | C7 | 139.0° | 137.8° |
| C3 | C4 | C5 | H2 | 73.3° | 72.0° |
| C3 | C4 | C5 | H3 | 46.0° | 48.6° |
| C4 | C3 | H15 | H16 | 119.0° | 119.9° |
| C13 | C4 | C5 | C12 | 116.5° | 120.1° |
| C13 | C4 | C5 | C6 | 68.5° | 71.8° |
| C13 | C4 | C12 | C11 | 81.2° | 77.7° |
| C13 | C4 | C12 | C7 | 97.1° | 102.4° |
| C4 | C13 | N1 | H1 | 23.8° | 5.6° |
| C13 | C4 | C5 | H2 | 51.9° | 47.9° |
| C13 | C4 | C5 | H3 | 171.1° | 168.4° |
| C13 | C4 | C3 | H15 | 160.4° | 65.0° |
| C13 | C4 | C3 | H16 | 41.1° | 175.0° |
| O3 | C13 | C4 | C5 | 77.1° | 0.0° |
| O3 | C13 | C4 | C12 | 39.3° | 120.2° |
| O3 | C13 | N1 | H1 | 149.8° | 174.3° |
| C4 | C5 | C6 | H2 | 120.4° | 119.7° |
| C4 | C5 | C6 | H3 | 120.3° | 119.7° |
| C4 | C5 | C6 | O2 | 57.1° | 64.8° |
| C5 | C4 | C12 | C11 | 161.2° | 162.3° |
| C5 | C4 | C12 | C7 | 20.6° | 17.7° |
| C4 | C5 | H2 | H3 | 118.9° | 120.6° |
| C4 | C5 | C6 | H4 | 63.4° | 55.0° |
| C4 | C5 | C6 | H5 | 177.7° | 175.5° |
| C5 | C4 | C3 | H15 | 77.1° | 175.1° |
| C5 | C4 | C3 | H16 | 163.6° | 55.1° |
| C12 | C4 | C5 | C6 | 48.0° | 48.3° |
| C4 | C12 | C11 | C7 | 178.3° | 180.0° |
| C4 | C12 | C11 | C10 | 176.1° | 179.8° |
| C4 | C12 | C7 | O2 | 1.8° | 0.2° |
| C4 | C12 | C7 | C8 | 177.9° | 179.8° |
| C12 | C4 | C5 | H2 | 168.3° | 167.9° |
| C12 | C4 | C5 | H3 | 72.4° | 71.5° |
| C4 | C12 | C11 | H13 | 3.9° | 0.1° |
| C12 | C4 | C3 | H15 | 40.3° | 54.9° |
| C12 | C4 | C3 | H16 | 79.1° | 65.1° |
| C5 | C6 | O2 | H4 | 120.6° | 119.7° |
| C5 | C6 | O2 | H5 | 120.6° | 119.7° |
| C5 | C6 | O2 | C7 | 33.6° | 49.1° |
| C6 | C5 | H2 | H3 | 118.9° | 120.6° |
| C5 | C6 | H4 | H5 | 118.2° | 120.5° |
| C6 | O2 | C7 | C12 | 4.2° | 16.9° |
| C6 | O2 | C7 | C8 | 172.2° | 163.1° |
| O2 | C6 | C5 | H2 | 177.5° | 175.6° |
| O2 | C6 | C5 | H3 | 63.2° | 55.0° |
| O2 | C6 | H4 | H5 | 118.2° | 120.6° |
| C12 | C11 | C10 | H13 | 180.0° | 180.0° |
| C11 | C12 | C7 | O2 | 176.5° | 179.7° |
| C11 | C12 | C7 | C8 | 0.3° | 0.2° |
| C12 | C11 | C10 | CL | 174.5° | 180.0° |
| C12 | C11 | C10 | C9 | 2.3° | 0.0° |
| C7 | C12 | C11 | C10 | 2.2° | 0.2° |
| C12 | C7 | O2 | C8 | 176.3° | 180.0° |
| C12 | C7 | C8 | C9 | 1.5° | 0.1° |
| C12 | C7 | C8 | H6 | 178.5° | 179.8° |
| C7 | C12 | C11 | H13 | 177.8° | 179.9° |
| C11 | C10 | CL | C9 | 176.9° | 180.0° |
| C11 | C10 | C9 | C8 | 0.4° | 0.1° |
| C11 | C10 | C9 | H14 | 179.6° | 179.9° |
| O2 | C7 | C8 | C9 | 174.9° | 179.9° |
| C7 | O2 | C6 | H4 | 87.0° | 70.6° |
| C7 | O2 | C6 | H5 | 154.1° | 168.8° |
| O2 | C7 | C8 | H6 | 5.1° | 0.2° |
| C7 | C8 | C9 | C10 | 1.5° | 0.0° |
| C7 | C8 | C9 | H6 | 180.0° | 179.9° |
| C7 | C8 | C9 | H14 | 178.5° | 180.0° |
| CL | C10 | C9 | C8 | 176.3° | 179.9° |
| CL | C10 | C11 | H13 | 5.5° | 0.0° |
| CL | C10 | C9 | H14 | 3.7° | 0.1° |
| C10 | C9 | C8 | H14 | 180.0° | 180.0° |
| C10 | C9 | C8 | H6 | 178.5° | 179.9° |
| C9 | C10 | C11 | H13 | 177.7° | 180.0° |
| H2 | C5 | C6 | H4 | 56.9° | 64.7° |
| H2 | C5 | C6 | H5 | 61.9° | 55.8° |
| H3 | C5 | C6 | H4 | 176.2° | 174.7° |
| H3 | C5 | C6 | H5 | 57.4° | 64.8° |
| H6 | C8 | C9 | H14 | 1.5° | 0.1° |
| H8 | C20 | C21 | H9 | 0.7° | 0.0° |
| H8 | C20 | C19 | H10 | 0.4° | 1.1° |
| H10 | C19 | C18 | H11 | 0.9° | 1.6° |
| H19 | N | C | H20 | 0.0° | 0.0° |
| H19 | N | C | H21 | 120.0° | 120.0° |
| H19 | N | C | H22 | 120.0° | 120.0° |
| H20 | C | H21 | H22 | 120.0° | 120.0° |
