QV0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C16 | doub | 1.36Å | 1.37Å | Aromatic |
| C15 | C14 | sing | 1.40Å | 1.42Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.41Å | 1.41Å | Aromatic |
| C13 | N1 | sing | 1.31Å | 1.32Å | Aromatic |
| C14 | C19 | sing | 1.42Å | 1.43Å | Aromatic |
| N1 | C12 | doub | 1.33Å | 1.34Å | Aromatic |
| C17 | C18 | doub | 1.36Å | 1.37Å | Aromatic |
| C19 | C18 | sing | 1.40Å | 1.42Å | Aromatic |
| C19 | C11 | doub | 1.41Å | 1.43Å | Aromatic |
| C9 | C8 | sing | 1.53Å | 1.51Å | |
| C9 | N | sing | 1.46Å | 1.47Å | |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | N | sing | 1.40Å | 1.43Å | |
| C8 | C7 | sing | 1.53Å | 1.52Å | |
| N | C10 | sing | 1.33Å | 1.37Å | |
| C7 | C6 | sing | 1.53Å | 1.55Å | |
| C10 | C6 | sing | 1.50Å | 1.53Å | |
| C10 | O1 | doub | 1.21Å | 1.22Å | |
| C6 | C5 | sing | 1.53Å | 1.55Å | |
| C6 | C20 | sing | 1.51Å | 1.54Å | |
| C5 | C4 | sing | 1.53Å | 1.51Å | |
| C21 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | O | sing | 1.43Å | 1.43Å | |
| CL | C | sing | 1.74Å | 1.74Å | |
| C | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | O | sing | 1.36Å | 1.37Å | |
| C3 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| 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 | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| C15 | H10 | sing | 1.08Å | 1.08Å | |
| C17 | H11 | sing | 1.08Å | 1.08Å | |
| C21 | H12 | sing | 1.08Å | 1.08Å | |
| C2 | H13 | sing | 1.08Å | 1.08Å | |
| C1 | H14 | sing | 1.08Å | 1.08Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.08Å | 1.08Å | |
| C16 | H18 | sing | 1.08Å | 1.08Å | |
| C12 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C15 | C14 | 120.6° | 119.5° |
| C15 | C16 | C17 | 120.6° | 121.1° |
| C16 | C15 | H10 | 119.7° | 120.2° |
| C15 | C16 | H18 | 119.7° | 119.5° |
| C15 | C14 | C13 | 123.0° | 122.0° |
| C15 | C14 | C19 | 119.2° | 119.3° |
| C14 | C15 | H10 | 119.7° | 120.3° |
| C16 | C17 | C18 | 120.7° | 121.0° |
| C16 | C17 | H11 | 119.7° | 119.5° |
| C17 | C16 | H18 | 119.7° | 119.5° |
| C14 | C13 | N1 | 124.2° | 120.2° |
| C13 | C14 | C19 | 117.8° | 118.7° |
| C14 | C13 | H9 | 117.9° | 119.8° |
| C13 | N1 | C12 | 117.3° | 122.9° |
| N1 | C13 | H9 | 117.9° | 119.9° |
| C14 | C19 | C18 | 118.0° | 119.6° |
| C14 | C19 | C11 | 118.0° | 118.2° |
| N1 | C12 | C11 | 125.5° | 121.6° |
| N1 | C12 | H19 | 117.3° | 119.2° |
| C17 | C18 | C19 | 120.9° | 119.5° |
| C18 | C17 | H11 | 119.7° | 119.5° |
| C17 | C18 | H17 | 119.5° | 120.3° |
| C18 | C19 | C11 | 124.0° | 122.2° |
| C19 | C18 | H17 | 119.5° | 120.3° |
| C19 | C11 | C12 | 117.2° | 118.4° |
| C19 | C11 | N | 120.4° | 120.7° |
| C8 | C9 | N | 111.8° | 110.5° |
| C9 | C8 | C7 | 111.2° | 108.7° |
| C9 | C8 | H7 | 109.1° | 109.6° |
| C9 | C8 | H8 | 109.1° | 109.8° |
| C8 | C9 | H15 | 108.9° | 109.3° |
| C8 | C9 | H16 | 108.9° | 109.3° |
| C9 | N | C11 | 113.4° | 117.9° |
| C9 | N | C10 | 124.2° | 124.2° |
| N | C9 | H15 | 108.9° | 109.3° |
| N | C9 | H16 | 108.9° | 109.3° |
| C12 | C11 | N | 122.5° | 120.8° |
| C11 | C12 | H19 | 117.3° | 119.2° |
| C11 | N | C10 | 120.6° | 117.9° |
| C8 | C7 | C6 | 115.1° | 108.4° |
| C8 | C7 | H5 | 108.1° | 109.7° |
| C8 | C7 | H6 | 108.0° | 109.7° |
| C7 | C8 | H7 | 109.0° | 109.6° |
| C7 | C8 | H8 | 109.0° | 109.6° |
| N | C10 | C6 | 118.0° | 123.5° |
| N | C10 | O1 | 121.3° | 118.2° |
| C7 | C6 | C10 | 114.4° | 109.8° |
| C7 | C6 | C5 | 106.0° | 109.2° |
| C7 | C6 | C20 | 107.1° | 109.2° |
| C6 | C7 | H5 | 108.0° | 109.7° |
| C6 | C7 | H6 | 108.0° | 109.7° |
| C6 | C10 | O1 | 120.6° | 118.3° |
| C10 | C6 | C5 | 106.1° | 109.4° |
| C10 | C6 | C20 | 111.6° | 109.6° |
| C5 | C6 | C20 | 111.5° | 109.5° |
| C6 | C5 | C4 | 112.5° | 108.3° |
| C6 | C5 | H3 | 108.7° | 109.7° |
| C6 | C5 | H4 | 108.7° | 109.8° |
| C6 | C20 | C21 | 120.5° | 118.7° |
| C6 | C20 | C3 | 121.2° | 121.4° |
| C5 | C4 | O | 111.6° | 108.4° |
| C5 | C4 | H1 | 109.0° | 109.7° |
| C5 | C4 | H2 | 109.0° | 109.7° |
| C4 | C5 | H3 | 108.7° | 109.7° |
| C4 | C5 | H4 | 108.7° | 109.7° |
| C20 | C21 | C | 119.4° | 120.3° |
| C21 | C20 | C3 | 118.3° | 119.9° |
| C20 | C21 | H12 | 120.3° | 119.9° |
| C21 | C | CL | 119.0° | 120.0° |
| C21 | C | C1 | 122.0° | 120.0° |
| C | C21 | H12 | 120.3° | 119.8° |
| C20 | C3 | O | 122.5° | 121.9° |
| C20 | C3 | C2 | 121.8° | 119.7° |
| C4 | O | C3 | 113.7° | 117.8° |
| O | C4 | H1 | 108.9° | 109.7° |
| O | C4 | H2 | 108.9° | 109.6° |
| CL | C | C1 | 119.0° | 120.0° |
| C | C1 | C2 | 119.3° | 119.9° |
| C | C1 | H14 | 120.4° | 120.0° |
| O | C3 | C2 | 115.7° | 118.5° |
| C3 | C2 | C1 | 119.2° | 120.2° |
| C3 | C2 | H13 | 120.4° | 119.9° |
| C1 | C2 | H13 | 120.4° | 119.9° |
| C2 | C1 | H14 | 120.3° | 120.0° |
| H1 | C4 | H2 | 109.4° | 109.7° |
| H3 | C5 | H4 | 109.5° | 109.7° |
| H5 | C7 | H6 | 109.5° | 109.7° |
| H7 | C8 | H8 | 109.4° | 109.6° |
| H15 | C9 | H16 | 109.5° | 109.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C15 | C14 | H10 | 180.0° | 179.9° |
| C15 | C16 | C17 | H18 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 178.7° | 180.0° |
| C16 | C15 | C14 | C19 | 1.6° | 0.0° |
| C15 | C16 | C17 | C18 | 1.2° | 0.0° |
| C15 | C16 | C17 | H11 | 178.8° | 180.0° |
| C14 | C15 | C16 | C17 | 0.1° | 0.0° |
| C15 | C14 | C13 | C19 | 179.7° | 180.0° |
| C15 | C14 | C13 | N1 | 178.8° | 180.0° |
| C15 | C14 | C19 | C18 | 2.2° | 0.0° |
| C15 | C14 | C19 | C11 | 177.3° | 180.0° |
| C15 | C14 | C13 | H9 | 1.2° | 0.0° |
| C14 | C15 | C16 | H18 | 179.9° | 180.0° |
| C16 | C17 | C18 | H11 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 0.6° | 0.0° |
| C17 | C16 | C15 | H10 | 179.9° | 180.0° |
| C16 | C17 | C18 | H17 | 179.4° | 180.0° |
| C14 | C13 | N1 | H9 | 180.0° | 180.0° |
| C14 | C13 | N1 | C12 | 0.7° | 0.1° |
| C13 | C14 | C19 | C18 | 178.1° | 180.0° |
| C13 | C14 | C19 | C11 | 2.4° | 0.0° |
| C13 | C14 | C15 | H10 | 1.3° | 0.1° |
| N1 | C13 | C14 | C19 | 0.9° | 0.1° |
| C13 | N1 | C12 | C11 | 0.8° | 0.0° |
| C13 | N1 | C12 | H19 | 179.2° | 180.0° |
| C14 | C19 | C18 | C17 | 1.2° | 0.0° |
| C14 | C19 | C18 | C11 | 179.4° | 180.0° |
| C14 | C19 | C11 | C12 | 2.3° | 0.0° |
| C14 | C19 | C11 | N | 177.1° | 180.0° |
| C19 | C14 | C13 | H9 | 179.1° | 180.0° |
| C19 | C14 | C15 | H10 | 178.4° | 180.0° |
| C14 | C19 | C18 | H17 | 178.9° | 180.0° |
| N1 | C12 | C11 | C19 | 0.8° | 0.0° |
| N1 | C12 | C11 | H19 | 180.0° | 180.0° |
| N1 | C12 | C11 | N | 178.6° | 180.0° |
| C12 | N1 | C13 | H9 | 179.3° | 180.0° |
| C17 | C18 | C19 | H17 | 180.0° | 180.0° |
| C17 | C18 | C19 | C11 | 178.3° | 180.0° |
| C18 | C17 | C16 | H18 | 178.7° | 180.0° |
| C18 | C19 | C11 | C12 | 178.2° | 180.0° |
| C18 | C19 | C11 | N | 2.4° | 0.0° |
| C19 | C18 | C17 | H11 | 179.4° | 179.9° |
| C19 | C11 | N | C9 | 94.9° | 90.0° |
| C19 | C11 | C12 | N | 179.4° | 180.0° |
| C19 | C11 | N | C10 | 99.4° | 90.0° |
| C11 | C19 | C18 | H17 | 1.7° | 0.0° |
| C19 | C11 | C12 | H19 | 179.3° | 180.0° |
| C8 | C9 | N | H15 | 120.4° | 120.3° |
| C8 | C9 | N | H16 | 120.3° | 120.2° |
| C8 | C9 | N | C11 | 148.5° | 161.1° |
| C9 | C8 | C7 | H7 | 120.3° | 119.8° |
| C9 | C8 | C7 | H8 | 120.3° | 119.9° |
| C8 | C9 | N | C10 | 16.6° | 18.9° |
| C9 | C8 | C7 | C6 | 48.4° | 67.7° |
| C9 | C8 | C7 | H5 | 72.4° | 52.1° |
| C9 | C8 | C7 | H6 | 169.3° | 172.6° |
| C9 | C8 | H7 | H8 | 119.3° | 120.5° |
| C8 | C9 | H15 | H16 | 118.9° | 119.5° |
| C9 | N | C11 | C12 | 85.7° | 90.0° |
| C9 | N | C11 | C10 | 165.7° | 180.0° |
| N | C9 | C8 | C7 | 50.8° | 50.6° |
| C9 | N | C10 | C6 | 21.8° | 2.4° |
| C9 | N | C10 | O1 | 160.9° | 177.6° |
| N | C9 | C8 | H7 | 171.1° | 170.3° |
| N | C9 | C8 | H8 | 69.4° | 69.2° |
| N | C9 | H15 | H16 | 118.9° | 119.5° |
| C12 | C11 | N | C10 | 80.0° | 89.9° |
| C11 | N | C10 | C6 | 174.1° | 177.7° |
| C11 | N | C10 | O1 | 3.2° | 2.3° |
| C11 | N | C9 | H15 | 28.2° | 78.6° |
| C11 | N | C9 | H16 | 91.1° | 40.9° |
| N | C11 | C12 | H19 | 1.4° | 0.0° |
| C8 | C7 | C6 | H5 | 120.8° | 119.7° |
| C8 | C7 | C6 | H6 | 120.8° | 119.7° |
| C8 | C7 | C6 | C10 | 11.6° | 49.2° |
| C8 | C7 | C6 | C5 | 128.2° | 70.8° |
| C8 | C7 | C6 | C20 | 112.7° | 169.4° |
| C8 | C7 | H5 | H6 | 117.4° | 120.5° |
| C7 | C8 | H7 | H8 | 119.2° | 120.3° |
| C7 | C8 | C9 | H15 | 171.2° | 69.7° |
| C7 | C8 | C9 | H16 | 69.5° | 170.9° |
| N | C10 | C6 | C7 | 23.6° | 17.9° |
| N | C10 | C6 | O1 | 177.3° | 180.0° |
| N | C10 | C6 | C5 | 92.8° | 101.9° |
| N | C10 | C6 | C20 | 145.5° | 137.9° |
| C10 | N | C9 | H15 | 136.9° | 101.4° |
| C10 | N | C9 | H16 | 103.8° | 139.2° |
| C7 | C6 | C10 | C5 | 116.5° | 119.9° |
| C7 | C6 | C10 | C20 | 121.9° | 120.0° |
| C7 | C6 | C10 | O1 | 159.1° | 162.0° |
| C7 | C6 | C5 | C20 | 116.2° | 119.6° |
| C7 | C6 | C5 | C4 | 145.6° | 168.1° |
| C7 | C6 | C20 | C21 | 61.4° | 42.5° |
| C7 | C6 | C20 | C3 | 120.6° | 137.6° |
| C7 | C6 | C5 | H3 | 94.0° | 48.4° |
| C7 | C6 | C5 | H4 | 25.2° | 72.2° |
| C6 | C7 | H5 | H6 | 117.4° | 120.6° |
| C6 | C7 | C8 | H7 | 168.7° | 172.6° |
| C6 | C7 | C8 | H8 | 71.9° | 52.3° |
| C10 | C6 | C5 | C20 | 121.7° | 120.2° |
| C10 | C6 | C5 | C4 | 92.4° | 71.7° |
| C10 | C6 | C20 | C21 | 64.7° | 77.8° |
| C10 | C6 | C20 | C3 | 113.4° | 102.1° |
| C10 | C6 | C5 | H3 | 28.1° | 168.6° |
| C10 | C6 | C5 | H4 | 147.2° | 48.0° |
| C10 | C6 | C7 | H5 | 109.2° | 70.5° |
| C10 | C6 | C7 | H6 | 132.5° | 169.0° |
| O1 | C10 | C6 | C5 | 84.4° | 78.1° |
| O1 | C10 | C6 | C20 | 37.2° | 42.1° |
| C6 | C5 | C4 | H3 | 120.5° | 119.6° |
| C6 | C5 | C4 | H4 | 120.5° | 119.8° |
| C5 | C6 | C20 | C21 | 176.9° | 162.1° |
| C5 | C6 | C20 | C3 | 5.0° | 18.0° |
| C6 | C5 | C4 | O | 56.3° | 64.9° |
| C6 | C5 | C4 | H1 | 64.1° | 54.8° |
| C6 | C5 | C4 | H2 | 176.6° | 175.4° |
| C6 | C5 | H3 | H4 | 118.6° | 120.6° |
| C5 | C6 | C7 | H5 | 7.3° | 169.5° |
| C5 | C6 | C7 | H6 | 111.0° | 48.9° |
| C20 | C6 | C5 | C4 | 29.4° | 48.5° |
| C6 | C20 | C21 | C3 | 178.1° | 179.9° |
| C6 | C20 | C21 | C | 176.2° | 179.9° |
| C6 | C20 | C3 | O | 5.7° | 0.5° |
| C6 | C20 | C3 | C2 | 175.7° | 179.8° |
| C20 | C6 | C5 | H3 | 149.8° | 71.2° |
| C20 | C6 | C5 | H4 | 91.1° | 168.2° |
| C20 | C6 | C7 | H5 | 126.5° | 49.7° |
| C20 | C6 | C7 | H6 | 8.2° | 70.9° |
| C6 | C20 | C21 | H12 | 3.8° | 0.2° |
| C5 | C4 | O | H1 | 120.3° | 119.7° |
| C5 | C4 | O | H2 | 120.4° | 119.7° |
| C5 | C4 | O | C3 | 57.1° | 49.1° |
| C5 | C4 | H1 | H2 | 119.0° | 120.6° |
| C4 | C5 | H3 | H4 | 118.6° | 120.6° |
| C20 | C21 | C | H12 | 180.0° | 179.9° |
| C20 | C21 | C | CL | 179.2° | 179.9° |
| C20 | C21 | C | C1 | 0.1° | 0.1° |
| C21 | C20 | C3 | O | 176.2° | 179.6° |
| C21 | C20 | C3 | C2 | 2.4° | 0.1° |
| C | C21 | C20 | C3 | 1.9° | 0.0° |
| C21 | C | CL | C1 | 179.3° | 180.0° |
| C21 | C | C1 | C2 | 1.3° | 0.2° |
| C21 | C | C1 | H14 | 178.7° | 179.9° |
| C20 | C3 | O | C4 | 32.0° | 17.0° |
| C20 | C3 | O | C2 | 178.6° | 179.8° |
| C20 | C3 | C2 | C1 | 1.0° | 0.1° |
| C3 | C20 | C21 | H12 | 178.1° | 179.9° |
| C20 | C3 | C2 | H13 | 179.0° | 179.9° |
| C4 | O | C3 | C2 | 149.3° | 163.2° |
| O | C4 | H1 | H2 | 119.0° | 120.5° |
| O | C4 | C5 | H3 | 176.7° | 54.7° |
| O | C4 | C5 | H4 | 64.2° | 175.3° |
| CL | C | C1 | C2 | 179.5° | 179.9° |
| CL | C | C21 | H12 | 0.9° | 0.0° |
| CL | C | C1 | H14 | 0.5° | 0.0° |
| C | C1 | C2 | C3 | 0.8° | 0.0° |
| C | C1 | C2 | H14 | 180.0° | 179.9° |
| C1 | C | C21 | H12 | 179.9° | 179.9° |
| C | C1 | C2 | H13 | 179.2° | 180.0° |
| O | C3 | C2 | C1 | 177.6° | 179.7° |
| C3 | O | C4 | H1 | 63.2° | 70.6° |
| C3 | O | C4 | H2 | 177.5° | 168.8° |
| O | C3 | C2 | H13 | 2.4° | 0.4° |
| C3 | C2 | C1 | H13 | 180.0° | 180.0° |
| C3 | C2 | C1 | H14 | 179.2° | 180.0° |
| H1 | C4 | C5 | H3 | 56.4° | 174.5° |
| H1 | C4 | C5 | H4 | 175.5° | 64.9° |
| H2 | C4 | C5 | H3 | 62.9° | 64.9° |
| H2 | C4 | C5 | H4 | 56.1° | 55.6° |
| H5 | C7 | C8 | H7 | 47.9° | 67.7° |
| H5 | C7 | C8 | H8 | 167.3° | 172.0° |
| H6 | C7 | C8 | H7 | 70.5° | 52.8° |
| H6 | C7 | C8 | H8 | 49.0° | 67.5° |
| H7 | C8 | C9 | H15 | 68.6° | 50.0° |
| H7 | C8 | C9 | H16 | 50.8° | 69.4° |
| H8 | C8 | C9 | H15 | 50.9° | 170.5° |
| H8 | C8 | C9 | H16 | 170.3° | 51.0° |
| H10 | C15 | C16 | H18 | 0.1° | 0.0° |
| H11 | C17 | C18 | H17 | 0.6° | 0.0° |
| H11 | C17 | C16 | H18 | 1.2° | 0.0° |
| H13 | C2 | C1 | H14 | 0.8° | 0.1° |
