QPV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C9 | sing | 1.54Å | 1.53Å | |
| C10 | C7 | sing | 1.54Å | 1.56Å | |
| C9 | C8 | sing | 1.54Å | 1.53Å | |
| O1 | C2 | doub | 1.21Å | 1.22Å | |
| C8 | C7 | sing | 1.54Å | 1.55Å | |
| C2 | C7 | sing | 1.51Å | 1.53Å | |
| C2 | N3 | sing | 1.35Å | 1.36Å | |
| C7 | C11 | sing | 1.51Å | 1.53Å | |
| N3 | C4 | sing | 1.47Å | 1.48Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C12 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | C26 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.53Å | 1.53Å | |
| C13 | C14 | doub | 1.39Å | 1.41Å | Aromatic |
| C26 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C25 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | N15 | sing | 1.40Å | 1.41Å | |
| O17 | C16 | doub | 1.22Å | 1.23Å | |
| C16 | N15 | sing | 1.35Å | 1.37Å | |
| C16 | C18 | sing | 1.48Å | 1.49Å | |
| C18 | C19 | doub | 1.40Å | 1.41Å | Aromatic |
| C18 | C24 | sing | 1.40Å | 1.41Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| C22 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
| C22 | CL | sing | 1.74Å | 1.73Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C19 | H11 | sing | 1.08Å | 1.08Å | |
| C21 | H12 | sing | 1.08Å | 1.08Å | |
| C24 | H13 | sing | 1.08Å | 1.08Å | |
| N3 | H14 | sing | 0.97Å | 1.00Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| C10 | H17 | sing | 1.09Å | 1.10Å | |
| C10 | H18 | sing | 1.09Å | 1.10Å | |
| C13 | H19 | sing | 1.08Å | 1.08Å | |
| N15 | H20 | sing | 0.97Å | 1.00Å | |
| C20 | H21 | sing | 1.08Å | 1.08Å | |
| C25 | H22 | sing | 1.08Å | 1.08Å | |
| C26 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C10 | C7 | 90.7° | 87.0° |
| C10 | C9 | C8 | 89.9° | 87.0° |
| C10 | C9 | H15 | 114.1° | 113.6° |
| C10 | C9 | H16 | 114.1° | 113.7° |
| C9 | C10 | H17 | 113.9° | 113.6° |
| C9 | C10 | H18 | 113.9° | 113.6° |
| C10 | C7 | C8 | 88.1° | 87.2° |
| C10 | C7 | C2 | 115.3° | 113.6° |
| C10 | C7 | C11 | 114.7° | 113.6° |
| C7 | C10 | H17 | 113.9° | 113.6° |
| C7 | C10 | H18 | 113.9° | 113.6° |
| C9 | C8 | C7 | 90.8° | 87.1° |
| C9 | C8 | H8 | 113.9° | 113.6° |
| C9 | C8 | H9 | 113.9° | 113.6° |
| C8 | C9 | H15 | 114.1° | 113.6° |
| C8 | C9 | H16 | 114.1° | 113.6° |
| O1 | C2 | C7 | 120.0° | 119.9° |
| O1 | C2 | N3 | 120.1° | 120.1° |
| C8 | C7 | C2 | 113.9° | 113.5° |
| C8 | C7 | C11 | 118.5° | 113.6° |
| C7 | C8 | H8 | 113.9° | 113.6° |
| C7 | C8 | H9 | 113.9° | 113.7° |
| C7 | C2 | N3 | 119.9° | 120.0° |
| C2 | C7 | C11 | 106.0° | 112.9° |
| C2 | N3 | C4 | 123.0° | 120.0° |
| C2 | N3 | H14 | 118.5° | 120.1° |
| C7 | C11 | C12 | 119.0° | 119.9° |
| C7 | C11 | C26 | 123.1° | 120.0° |
| N3 | C4 | C5 | 109.2° | 109.5° |
| N3 | C4 | H1 | 109.5° | 109.5° |
| N3 | C4 | H2 | 109.5° | 109.5° |
| C4 | N3 | H14 | 118.5° | 120.0° |
| C4 | C5 | C6 | 109.9° | 109.5° |
| C5 | C4 | H1 | 109.5° | 109.4° |
| C5 | C4 | H2 | 109.5° | 109.5° |
| C4 | C5 | H3 | 109.4° | 109.5° |
| C4 | C5 | H4 | 109.4° | 109.4° |
| C11 | C12 | C13 | 121.2° | 120.1° |
| C12 | C11 | C26 | 117.9° | 120.1° |
| C11 | C12 | H10 | 119.4° | 120.0° |
| C12 | C13 | C14 | 120.4° | 119.9° |
| C13 | C12 | H10 | 119.4° | 119.9° |
| C12 | C13 | H19 | 119.8° | 120.1° |
| C11 | C26 | C25 | 121.0° | 120.1° |
| C11 | C26 | H23 | 119.5° | 120.0° |
| C6 | C5 | H3 | 109.4° | 109.5° |
| C6 | C5 | H4 | 109.4° | 109.5° |
| C5 | C6 | H5 | 109.5° | 109.5° |
| C5 | C6 | H6 | 109.5° | 109.5° |
| C5 | C6 | H7 | 109.5° | 109.4° |
| C13 | C14 | C25 | 118.2° | 119.8° |
| C13 | C14 | N15 | 125.5° | 120.1° |
| C14 | C13 | H19 | 119.8° | 120.0° |
| C26 | C25 | C14 | 121.3° | 119.9° |
| C26 | C25 | H22 | 119.3° | 120.0° |
| C25 | C26 | H23 | 119.5° | 119.9° |
| C25 | C14 | N15 | 116.3° | 120.1° |
| C14 | C25 | H22 | 119.4° | 120.0° |
| C14 | N15 | C16 | 126.7° | 120.0° |
| C14 | N15 | H20 | 116.6° | 120.0° |
| O17 | C16 | N15 | 122.8° | 120.0° |
| O17 | C16 | C18 | 117.9° | 120.0° |
| N15 | C16 | C18 | 119.3° | 120.0° |
| C16 | N15 | H20 | 116.6° | 120.0° |
| C16 | C18 | C19 | 119.9° | 120.1° |
| C16 | C18 | C24 | 121.1° | 120.2° |
| C19 | C18 | C24 | 119.0° | 119.7° |
| C18 | C19 | C20 | 120.5° | 119.9° |
| C18 | C19 | H11 | 119.7° | 120.0° |
| C18 | C24 | C22 | 120.3° | 119.8° |
| C18 | C24 | H13 | 119.9° | 120.0° |
| C19 | C20 | C21 | 119.8° | 120.1° |
| C20 | C19 | H11 | 119.7° | 120.1° |
| C19 | C20 | H21 | 120.1° | 119.9° |
| C24 | C22 | C21 | 120.3° | 120.1° |
| C24 | C22 | CL | 118.4° | 120.0° |
| C22 | C24 | H13 | 119.9° | 120.1° |
| C20 | C21 | C22 | 120.1° | 120.3° |
| C20 | C21 | H12 | 120.0° | 119.8° |
| C21 | C20 | H21 | 120.1° | 120.0° |
| C21 | C22 | CL | 121.3° | 119.9° |
| C22 | C21 | H12 | 119.9° | 119.9° |
| H1 | C4 | H2 | 109.5° | 109.5° |
| H3 | C5 | H4 | 109.5° | 109.5° |
| H5 | C6 | H6 | 109.5° | 109.5° |
| H5 | C6 | H7 | 109.4° | 109.5° |
| H6 | C6 | H7 | 109.4° | 109.5° |
| H8 | C8 | H9 | 109.4° | 112.8° |
| H15 | C9 | H16 | 109.4° | 112.9° |
| H17 | C10 | H18 | 109.5° | 112.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C10 | C7 | H17 | 116.7° | 114.5° |
| C9 | C10 | C7 | H18 | 116.7° | 114.5° |
| C10 | C9 | C8 | H15 | 116.5° | 114.5° |
| C10 | C9 | C8 | H16 | 116.6° | 114.6° |
| C9 | C10 | C7 | C8 | 4.9° | 25.4° |
| C9 | C10 | C7 | C2 | 120.5° | 89.1° |
| C9 | C10 | C7 | C11 | 115.9° | 140.0° |
| C10 | C9 | C8 | H8 | 111.8° | 89.1° |
| C10 | C9 | C8 | H9 | 121.7° | 140.0° |
| C10 | C9 | H15 | H16 | 129.2° | 131.3° |
| C9 | C10 | H17 | H18 | 128.9° | 131.3° |
| C10 | C7 | C2 | O1 | 33.2° | 16.9° |
| C10 | C7 | C8 | C2 | 117.0° | 114.6° |
| C10 | C7 | C8 | C11 | 117.3° | 114.6° |
| C10 | C7 | C2 | C11 | 128.1° | 131.2° |
| C10 | C7 | C2 | N3 | 149.1° | 163.0° |
| C10 | C7 | C11 | C12 | 48.7° | 108.1° |
| C10 | C7 | C11 | C26 | 134.1° | 71.6° |
| C10 | C7 | C8 | H8 | 111.9° | 89.1° |
| C10 | C7 | C8 | H9 | 121.6° | 140.1° |
| C7 | C10 | C9 | H15 | 121.5° | 139.9° |
| C7 | C10 | C9 | H16 | 111.7° | 89.1° |
| C7 | C10 | H17 | H18 | 128.9° | 131.3° |
| C9 | C8 | C7 | H8 | 116.7° | 114.6° |
| C9 | C8 | C7 | H9 | 116.7° | 114.6° |
| C9 | C8 | C7 | C2 | 121.8° | 89.1° |
| C9 | C8 | C7 | C11 | 112.4° | 140.1° |
| C9 | C8 | H8 | H9 | 128.8° | 131.2° |
| C8 | C9 | H15 | H16 | 129.3° | 131.2° |
| C8 | C9 | C10 | H17 | 121.6° | 139.9° |
| C8 | C9 | C10 | H18 | 111.8° | 89.1° |
| O1 | C2 | C7 | C8 | 133.1° | 114.4° |
| O1 | C2 | C7 | N3 | 177.7° | 179.8° |
| O1 | C2 | C7 | C11 | 94.8° | 114.4° |
| O1 | C2 | N3 | C4 | 1.5° | 4.7° |
| O1 | C2 | N3 | H14 | 178.5° | 175.3° |
| C8 | C7 | C2 | C11 | 132.1° | 131.2° |
| C8 | C7 | C2 | N3 | 49.3° | 65.4° |
| C8 | C7 | C11 | C12 | 150.7° | 10.5° |
| C8 | C7 | C11 | C26 | 32.0° | 169.3° |
| C7 | C8 | H8 | H9 | 128.9° | 131.2° |
| C7 | C8 | C9 | H15 | 121.5° | 139.9° |
| C7 | C8 | C9 | H16 | 111.6° | 89.2° |
| C8 | C7 | C10 | H17 | 121.6° | 139.9° |
| C8 | C7 | C10 | H18 | 111.8° | 89.1° |
| C7 | C2 | N3 | C4 | 179.1° | 175.1° |
| C2 | C7 | C11 | C12 | 79.8° | 120.6° |
| C2 | C7 | C11 | C26 | 97.4° | 59.6° |
| C2 | C7 | C8 | H8 | 5.1° | 156.3° |
| C2 | C7 | C8 | H9 | 121.5° | 25.5° |
| C7 | C2 | N3 | H14 | 0.9° | 4.8° |
| C2 | C7 | C10 | H17 | 122.7° | 25.4° |
| C2 | C7 | C10 | H18 | 3.9° | 156.4° |
| N3 | C2 | C7 | C11 | 82.8° | 65.8° |
| C2 | N3 | C4 | H14 | 180.0° | 179.9° |
| C2 | N3 | C4 | C5 | 162.0° | 180.0° |
| C2 | N3 | C4 | H1 | 78.1° | 60.0° |
| C2 | N3 | C4 | H2 | 42.0° | 60.0° |
| C7 | C11 | C12 | C26 | 177.4° | 179.8° |
| C7 | C11 | C12 | C13 | 178.9° | 180.0° |
| C7 | C11 | C26 | C25 | 179.0° | 179.7° |
| C11 | C7 | C8 | H8 | 130.8° | 25.5° |
| C11 | C7 | C8 | H9 | 4.3° | 105.3° |
| C7 | C11 | C12 | H10 | 1.1° | 0.0° |
| C11 | C7 | C10 | H17 | 0.9° | 105.5° |
| C11 | C7 | C10 | H18 | 127.4° | 25.5° |
| C7 | C11 | C26 | H23 | 1.1° | 0.0° |
| N3 | C4 | C5 | H1 | 119.9° | 120.0° |
| N3 | C4 | C5 | H2 | 120.0° | 120.0° |
| N3 | C4 | C5 | C6 | 170.7° | 180.0° |
| N3 | C4 | H1 | H2 | 120.1° | 120.0° |
| N3 | C4 | C5 | H3 | 50.7° | 60.0° |
| N3 | C4 | C5 | H4 | 69.2° | 60.0° |
| C4 | C5 | C6 | H3 | 120.1° | 120.0° |
| C4 | C5 | C6 | H4 | 120.1° | 120.0° |
| C5 | C4 | H1 | H2 | 120.1° | 120.0° |
| C4 | C5 | H3 | H4 | 119.8° | 119.9° |
| C4 | C5 | C6 | H5 | 180.0° | 60.0° |
| C4 | C5 | C6 | H6 | 60.0° | 60.0° |
| C4 | C5 | C6 | H7 | 60.0° | 180.0° |
| C5 | C4 | N3 | H14 | 18.0° | 0.0° |
| C11 | C12 | C13 | H10 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.1° | 0.0° |
| C12 | C11 | C26 | C25 | 1.7° | 0.5° |
| C11 | C12 | C13 | H19 | 179.9° | 180.0° |
| C12 | C11 | C26 | H23 | 178.3° | 179.7° |
| C13 | C12 | C11 | C26 | 1.5° | 0.2° |
| C12 | C13 | C14 | H19 | 180.0° | 180.0° |
| C12 | C13 | C14 | C25 | 1.1° | 0.1° |
| C12 | C13 | C14 | N15 | 179.1° | 180.0° |
| C11 | C26 | C25 | H23 | 180.0° | 179.8° |
| C11 | C26 | C25 | C14 | 0.5° | 0.6° |
| C26 | C11 | C12 | H10 | 178.5° | 179.7° |
| C11 | C26 | C25 | H22 | 179.5° | 179.7° |
| C6 | C5 | C4 | H1 | 69.3° | 60.0° |
| C6 | C5 | C4 | H2 | 50.8° | 60.0° |
| C6 | C5 | H3 | H4 | 119.8° | 120.0° |
| C5 | C6 | H5 | H6 | 120.0° | 120.0° |
| C5 | C6 | H5 | H7 | 120.0° | 120.0° |
| C5 | C6 | H6 | H7 | 120.0° | 119.9° |
| C13 | C14 | C25 | C26 | 0.9° | 0.3° |
| C13 | C14 | C25 | N15 | 178.2° | 180.0° |
| C13 | C14 | N15 | C16 | 32.7° | 144.9° |
| C14 | C13 | C12 | H10 | 179.9° | 180.0° |
| C13 | C14 | N15 | H20 | 147.3° | 35.1° |
| C13 | C14 | C25 | H22 | 179.1° | 180.0° |
| C26 | C25 | C14 | H22 | 180.0° | 179.7° |
| C26 | C25 | C14 | N15 | 179.1° | 179.7° |
| C25 | C14 | N15 | C16 | 149.2° | 35.1° |
| C25 | C14 | C13 | H19 | 178.9° | 180.0° |
| C25 | C14 | N15 | H20 | 30.8° | 144.9° |
| C14 | C25 | C26 | H23 | 179.5° | 179.7° |
| C14 | N15 | C16 | O17 | 1.3° | 5.2° |
| C14 | N15 | C16 | H20 | 180.0° | 180.0° |
| C14 | N15 | C16 | C18 | 179.7° | 174.8° |
| N15 | C14 | C13 | H19 | 0.9° | 0.0° |
| N15 | C14 | C25 | H22 | 0.9° | 0.0° |
| O17 | C16 | N15 | C18 | 179.0° | 180.0° |
| O17 | C16 | C18 | C19 | 38.5° | 0.0° |
| O17 | C16 | C18 | C24 | 139.5° | 179.7° |
| O17 | C16 | N15 | H20 | 178.7° | 174.8° |
| N15 | C16 | C18 | C19 | 142.4° | 179.9° |
| N15 | C16 | C18 | C24 | 39.5° | 0.3° |
| C16 | C18 | C19 | C24 | 178.1° | 179.8° |
| C16 | C18 | C19 | C20 | 179.8° | 180.0° |
| C16 | C18 | C24 | C22 | 179.6° | 180.0° |
| C16 | C18 | C19 | H11 | 0.2° | 0.0° |
| C16 | C18 | C24 | H13 | 0.4° | 0.1° |
| C18 | C16 | N15 | H20 | 0.4° | 5.2° |
| C18 | C19 | C20 | H11 | 180.0° | 180.0° |
| C19 | C18 | C24 | C22 | 1.5° | 0.2° |
| C18 | C19 | C20 | C21 | 1.5° | 0.1° |
| C19 | C18 | C24 | H13 | 178.5° | 179.7° |
| C18 | C19 | C20 | H21 | 178.5° | 180.0° |
| C24 | C18 | C19 | C20 | 1.7° | 0.2° |
| C18 | C24 | C22 | H13 | 180.0° | 179.9° |
| C18 | C24 | C22 | C21 | 1.1° | 0.0° |
| C18 | C24 | C22 | CL | 179.5° | 180.0° |
| C24 | C18 | C19 | H11 | 178.3° | 179.8° |
| C19 | C20 | C21 | H21 | 180.0° | 179.9° |
| C19 | C20 | C21 | C22 | 1.0° | 0.3° |
| C19 | C20 | C21 | H12 | 179.0° | 180.0° |
| C24 | C22 | C21 | C20 | 0.8° | 0.3° |
| C24 | C22 | C21 | CL | 179.4° | 180.0° |
| C24 | C22 | C21 | H12 | 179.2° | 180.0° |
| C20 | C21 | C22 | H12 | 180.0° | 179.7° |
| C20 | C21 | C22 | CL | 179.8° | 179.7° |
| C21 | C20 | C19 | H11 | 178.5° | 180.0° |
| C21 | C22 | C24 | H13 | 178.9° | 180.0° |
| C22 | C21 | C20 | H21 | 179.0° | 179.8° |
| CL | C22 | C21 | H12 | 0.2° | 0.0° |
| CL | C22 | C24 | H13 | 0.5° | 0.0° |
| H1 | C4 | C5 | H3 | 170.6° | 60.0° |
| H1 | C4 | C5 | H4 | 50.7° | 180.0° |
| H1 | C4 | N3 | H14 | 101.9° | 119.9° |
| H2 | C4 | C5 | H3 | 69.3° | NaN° |
| H2 | C4 | C5 | H4 | 170.8° | 60.0° |
| H2 | C4 | N3 | H14 | 138.0° | 120.1° |
| H3 | C5 | C6 | H5 | 59.9° | 180.0° |
| H3 | C5 | C6 | H6 | 180.0° | 60.0° |
| H3 | C5 | C6 | H7 | 60.1° | 60.0° |
| H4 | C5 | C6 | H5 | 59.9° | 60.0° |
| H4 | C5 | C6 | H6 | 60.1° | 180.0° |
| H4 | C5 | C6 | H7 | 179.9° | 60.0° |
| H5 | C6 | H6 | H7 | 119.9° | 120.0° |
| H8 | C8 | C9 | H15 | 4.7° | 25.4° |
| H8 | C8 | C9 | H16 | 131.6° | 156.3° |
| H9 | C8 | C9 | H15 | 121.8° | 105.5° |
| H9 | C8 | C9 | H16 | 5.1° | 25.4° |
| H10 | C12 | C13 | H19 | 0.1° | 0.0° |
| H11 | C19 | C20 | H21 | 1.5° | 0.1° |
| H12 | C21 | C20 | H21 | 1.0° | 0.1° |
| H15 | C9 | C10 | H17 | 121.8° | 105.6° |
| H15 | C9 | C10 | H18 | 4.8° | 25.4° |
| H16 | C9 | C10 | H17 | 5.0° | 25.4° |
| H16 | C9 | C10 | H18 | 131.6° | 156.3° |
| H22 | C25 | C26 | H23 | 0.4° | 0.0° |
