QS3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C17 | doub | 1.36Å | 1.37Å | Aromatic |
| C16 | C15 | sing | 1.40Å | 1.42Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.40Å | 1.42Å | Aromatic |
| C14 | N2 | sing | 1.31Å | 1.33Å | Aromatic |
| O | C1 | doub | 1.22Å | 1.22Å | |
| C15 | C20 | sing | 1.42Å | 1.43Å | Aromatic |
| N2 | C13 | doub | 1.33Å | 1.34Å | Aromatic |
| C18 | C19 | doub | 1.36Å | 1.37Å | Aromatic |
| C20 | C19 | sing | 1.40Å | 1.42Å | Aromatic |
| C20 | C12 | doub | 1.41Å | 1.43Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | N1 | sing | 1.40Å | 1.45Å | |
| C1 | N1 | sing | 1.34Å | 1.40Å | |
| C1 | N | sing | 1.35Å | 1.36Å | |
| N1 | C2 | sing | 1.35Å | 1.40Å | |
| C | N | sing | 1.47Å | 1.46Å | |
| N | C3 | sing | 1.47Å | 1.47Å | |
| C2 | C3 | sing | 1.51Å | 1.56Å | |
| C2 | O1 | doub | 1.21Å | 1.22Å | |
| C3 | C4 | sing | 1.53Å | 1.54Å | |
| C3 | C11 | sing | 1.50Å | 1.53Å | |
| C4 | C5 | sing | 1.53Å | 1.51Å | |
| C10 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
| C5 | O2 | sing | 1.43Å | 1.44Å | |
| CL | C9 | sing | 1.74Å | 1.74Å | |
| C9 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | O2 | sing | 1.36Å | 1.38Å | |
| C6 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C7 | 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 | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C17 | H9 | sing | 1.08Å | 1.08Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.08Å | 1.08Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H15 | sing | 1.08Å | 1.08Å | |
| C14 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C16 | C15 | 120.5° | 119.5° |
| C16 | C17 | C18 | 120.6° | 121.1° |
| C16 | C17 | H9 | 119.7° | 119.5° |
| C17 | C16 | H15 | 119.7° | 120.2° |
| C16 | C15 | C14 | 123.0° | 122.0° |
| C16 | C15 | C20 | 119.2° | 119.3° |
| C15 | C16 | H15 | 119.8° | 120.3° |
| C17 | C18 | C19 | 120.7° | 121.0° |
| C18 | C17 | H9 | 119.7° | 119.5° |
| C17 | C18 | H14 | 119.7° | 119.5° |
| C15 | C14 | N2 | 124.3° | 120.2° |
| C14 | C15 | C20 | 117.8° | 118.7° |
| C15 | C14 | H16 | 117.8° | 119.9° |
| C14 | N2 | C13 | 117.6° | 122.8° |
| N2 | C14 | H16 | 117.8° | 119.9° |
| O | C1 | N1 | 126.6° | 123.8° |
| O | C1 | N | 126.0° | 123.8° |
| C15 | C20 | C19 | 118.0° | 119.6° |
| C15 | C20 | C12 | 117.3° | 118.2° |
| N2 | C13 | C12 | 124.4° | 121.6° |
| N2 | C13 | H8 | 117.8° | 119.2° |
| C18 | C19 | C20 | 121.0° | 119.5° |
| C18 | C19 | H13 | 119.5° | 120.3° |
| C19 | C18 | H14 | 119.6° | 119.4° |
| C19 | C20 | C12 | 124.7° | 122.2° |
| C20 | C19 | H13 | 119.5° | 120.2° |
| C20 | C12 | C13 | 118.6° | 118.4° |
| C20 | C12 | N1 | 119.4° | 120.8° |
| C13 | C12 | N1 | 121.5° | 120.8° |
| C12 | C13 | H8 | 117.8° | 119.2° |
| C12 | N1 | C1 | 124.6° | 124.2° |
| C12 | N1 | C2 | 123.7° | 124.2° |
| N1 | C1 | N | 107.4° | 112.4° |
| C1 | N1 | C2 | 111.6° | 111.7° |
| C1 | N | C | 122.4° | 126.8° |
| C1 | N | C3 | 113.9° | 106.4° |
| N1 | C2 | C3 | 106.9° | 105.5° |
| N1 | C2 | O1 | 126.1° | 127.3° |
| C | N | C3 | 123.6° | 126.8° |
| N | C | H10 | 109.5° | 109.4° |
| N | C | H11 | 109.5° | 109.5° |
| N | C | H12 | 109.4° | 109.4° |
| N | C3 | C2 | 99.9° | 104.1° |
| N | C3 | C4 | 109.7° | 110.6° |
| N | C3 | C11 | 117.5° | 110.5° |
| C3 | C2 | O1 | 127.0° | 127.3° |
| C2 | C3 | C4 | 107.1° | 110.4° |
| C2 | C3 | C11 | 113.6° | 110.4° |
| C4 | C3 | C11 | 108.4° | 110.7° |
| C3 | C4 | C5 | 110.6° | 108.3° |
| C3 | C4 | H1 | 109.2° | 109.7° |
| C3 | C4 | H2 | 109.2° | 109.7° |
| C3 | C11 | C10 | 121.0° | 119.2° |
| C3 | C11 | C6 | 120.9° | 121.0° |
| C4 | C5 | O2 | 112.3° | 108.5° |
| C5 | C4 | H1 | 109.2° | 109.7° |
| C5 | C4 | H2 | 109.2° | 109.7° |
| C4 | C5 | H3 | 108.8° | 109.6° |
| C4 | C5 | H4 | 108.8° | 109.6° |
| C11 | C10 | C9 | 119.5° | 120.4° |
| C10 | C11 | C6 | 118.1° | 119.8° |
| C11 | C10 | H7 | 120.2° | 119.8° |
| C10 | C9 | CL | 118.8° | 120.1° |
| C10 | C9 | C8 | 121.9° | 120.0° |
| C9 | C10 | H7 | 120.3° | 119.8° |
| C11 | C6 | O2 | 123.3° | 121.6° |
| C11 | C6 | C7 | 121.7° | 119.7° |
| C5 | O2 | C6 | 116.8° | 118.1° |
| O2 | C5 | H3 | 108.8° | 109.7° |
| O2 | C5 | H4 | 108.7° | 109.6° |
| CL | C9 | C8 | 119.0° | 120.0° |
| C9 | C8 | C7 | 119.4° | 119.9° |
| C9 | C8 | H6 | 120.3° | 120.1° |
| O2 | C6 | C7 | 115.0° | 118.7° |
| C6 | C7 | C8 | 119.4° | 120.3° |
| C6 | C7 | H5 | 120.3° | 119.9° |
| C8 | C7 | H5 | 120.3° | 119.8° |
| C7 | C8 | H6 | 120.3° | 120.0° |
| H1 | C4 | H2 | 109.5° | 109.7° |
| H3 | C5 | H4 | 109.5° | 109.7° |
| H10 | C | H11 | 109.4° | 109.5° |
| H10 | C | H12 | 109.5° | 109.5° |
| H11 | C | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C16 | C15 | H15 | 180.0° | 180.0° |
| C16 | C17 | C18 | H9 | 180.0° | 179.9° |
| C17 | C16 | C15 | C14 | 179.7° | 179.9° |
| C17 | C16 | C15 | C20 | 0.4° | 0.1° |
| C16 | C17 | C18 | C19 | 0.2° | 0.1° |
| C16 | C17 | C18 | H14 | 179.8° | 179.9° |
| C15 | C16 | C17 | C18 | 0.1° | 0.1° |
| C16 | C15 | C14 | C20 | 179.9° | 179.9° |
| C16 | C15 | C14 | N2 | 179.5° | 179.3° |
| C16 | C15 | C20 | C19 | 0.4° | 0.1° |
| C16 | C15 | C20 | C12 | 179.5° | 179.5° |
| C15 | C16 | C17 | H9 | 179.9° | 180.0° |
| C16 | C15 | C14 | H16 | 0.5° | 0.1° |
| C17 | C18 | C19 | H14 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.2° | 0.0° |
| C17 | C18 | C19 | H13 | 179.9° | 180.0° |
| C18 | C17 | C16 | H15 | 179.9° | 179.9° |
| C15 | C14 | N2 | H16 | 180.0° | 179.2° |
| C15 | C14 | N2 | C13 | 0.1° | 0.6° |
| C14 | C15 | C20 | C19 | 179.7° | 180.0° |
| C14 | C15 | C20 | C12 | 0.4° | 0.6° |
| C14 | C15 | C16 | H15 | 0.3° | 0.0° |
| N2 | C14 | C15 | C20 | 0.4° | 0.8° |
| C14 | N2 | C13 | C12 | 0.3° | 0.1° |
| C14 | N2 | C13 | H8 | 179.7° | 179.7° |
| O | C1 | N1 | C12 | 2.8° | 0.3° |
| O | C1 | N1 | N | 179.2° | 180.0° |
| O | C1 | N1 | C2 | 179.6° | 180.0° |
| O | C1 | N | C | 0.3° | 0.0° |
| O | C1 | N | C3 | 176.1° | 180.0° |
| C15 | C20 | C19 | C18 | 0.1° | 0.1° |
| C15 | C20 | C19 | C12 | 179.8° | 179.4° |
| C15 | C20 | C12 | C13 | 0.1° | 0.1° |
| C15 | C20 | C12 | N1 | 172.4° | 180.0° |
| C15 | C20 | C19 | H13 | 179.9° | 179.9° |
| C20 | C15 | C16 | H15 | 179.6° | 179.9° |
| C20 | C15 | C14 | H16 | 179.6° | 180.0° |
| N2 | C13 | C12 | C20 | 0.2° | 0.2° |
| N2 | C13 | C12 | H8 | 180.0° | 179.8° |
| N2 | C13 | C12 | N1 | 172.6° | 179.8° |
| C13 | N2 | C14 | H16 | 180.0° | 179.7° |
| C18 | C19 | C20 | H13 | 180.0° | 180.0° |
| C18 | C19 | C20 | C12 | 179.7° | 179.4° |
| C19 | C18 | C17 | H9 | 179.8° | 180.0° |
| C19 | C20 | C12 | C13 | 180.0° | 179.5° |
| C19 | C20 | C12 | N1 | 7.4° | 0.6° |
| C20 | C19 | C18 | H14 | 179.8° | 179.9° |
| C20 | C12 | C13 | N1 | 172.4° | 179.9° |
| C20 | C12 | N1 | C1 | 99.8° | 89.7° |
| C20 | C12 | N1 | C2 | 77.5° | 90.0° |
| C20 | C12 | C13 | H8 | 179.8° | 179.9° |
| C12 | C20 | C19 | H13 | 0.3° | 0.6° |
| C13 | C12 | N1 | C1 | 87.8° | 90.3° |
| C13 | C12 | N1 | C2 | 94.8° | 90.0° |
| C12 | N1 | C1 | C2 | 177.6° | 179.7° |
| C12 | N1 | C1 | N | 176.4° | 179.7° |
| C12 | N1 | C2 | C3 | 172.9° | 179.7° |
| C12 | N1 | C2 | O1 | 8.8° | 0.4° |
| N1 | C12 | C13 | H8 | 7.3° | 0.0° |
| N1 | C1 | N | C | 179.5° | 180.0° |
| N1 | C1 | N | C3 | 3.1° | 0.0° |
| C1 | N1 | C2 | C3 | 4.8° | 0.0° |
| C1 | N1 | C2 | O1 | 173.5° | 179.9° |
| N | C1 | N1 | C2 | 1.3° | 0.0° |
| C1 | N | C | C3 | 176.0° | 180.0° |
| C1 | N | C3 | C2 | 5.6° | 0.0° |
| C1 | N | C3 | C4 | 106.6° | 118.5° |
| C1 | N | C3 | C11 | 128.9° | 118.5° |
| C1 | N | C | H10 | 180.0° | 90.0° |
| C1 | N | C | H11 | 60.0° | 30.0° |
| C1 | N | C | H12 | 60.0° | 150.0° |
| N1 | C2 | C3 | N | 6.0° | 0.0° |
| N1 | C2 | C3 | O1 | 178.3° | 179.9° |
| N1 | C2 | C3 | C4 | 108.4° | 118.6° |
| N1 | C2 | C3 | C11 | 131.9° | 118.6° |
| C | N | C3 | C2 | 178.1° | 180.0° |
| C | N | C3 | C4 | 69.7° | 61.5° |
| C | N | C3 | C11 | 54.7° | 61.5° |
| N | C | H10 | H11 | 120.0° | 120.0° |
| N | C | H10 | H12 | 120.0° | 120.0° |
| N | C | H11 | H12 | 120.0° | 120.0° |
| N | C3 | C2 | C4 | 114.3° | 118.6° |
| N | C3 | C2 | C11 | 126.0° | 118.6° |
| N | C3 | C2 | O1 | 172.3° | 179.9° |
| N | C3 | C4 | C11 | 129.5° | 122.9° |
| N | C3 | C4 | C5 | 178.1° | 169.8° |
| N | C3 | C11 | C10 | 35.4° | 40.3° |
| N | C3 | C11 | C6 | 147.8° | 139.9° |
| N | C3 | C4 | H1 | 61.8° | 50.2° |
| N | C3 | C4 | H2 | 57.9° | 70.4° |
| C3 | N | C | H10 | 3.9° | 90.0° |
| C3 | N | C | H11 | 116.0° | 150.0° |
| C3 | N | C | H12 | 124.0° | 30.0° |
| C2 | C3 | C4 | C11 | 123.0° | 122.5° |
| C2 | C3 | C4 | C5 | 74.4° | 75.5° |
| C2 | C3 | C11 | C10 | 80.6° | 74.3° |
| C2 | C3 | C11 | C6 | 96.2° | 105.5° |
| C2 | C3 | C4 | H1 | 45.7° | 164.8° |
| C2 | C3 | C4 | H2 | 165.4° | 44.2° |
| O1 | C2 | C3 | C4 | 73.4° | 61.4° |
| O1 | C2 | C3 | C11 | 46.3° | 61.3° |
| C3 | C4 | C5 | H1 | 120.1° | 119.7° |
| C3 | C4 | C5 | H2 | 120.1° | 119.8° |
| C4 | C3 | C11 | C10 | 160.5° | 163.2° |
| C4 | C3 | C11 | C6 | 22.7° | 17.1° |
| C3 | C4 | C5 | O2 | 60.5° | 63.6° |
| C3 | C4 | H1 | H2 | 119.5° | 120.5° |
| C3 | C4 | C5 | H3 | 59.9° | 56.1° |
| C3 | C4 | C5 | H4 | 179.1° | 176.7° |
| C11 | C3 | C4 | C5 | 48.6° | 47.0° |
| C3 | C11 | C10 | C6 | 176.9° | 179.7° |
| C3 | C11 | C10 | C9 | 174.3° | 179.5° |
| C3 | C11 | C6 | O2 | 5.1° | 0.6° |
| C3 | C11 | C6 | C7 | 176.3° | 179.4° |
| C11 | C3 | C4 | H1 | 168.7° | 72.7° |
| C11 | C3 | C4 | H2 | 71.6° | 166.8° |
| C3 | C11 | C10 | H7 | 5.7° | 0.4° |
| C4 | C5 | O2 | H3 | 120.4° | 119.7° |
| C4 | C5 | O2 | H4 | 120.4° | 119.7° |
| C4 | C5 | O2 | C6 | 42.0° | 49.4° |
| C5 | C4 | H1 | H2 | 119.5° | 120.6° |
| C4 | C5 | H3 | H4 | 118.7° | 120.5° |
| C11 | C10 | C9 | H7 | 180.0° | 180.0° |
| C11 | C10 | C9 | CL | 170.9° | 180.0° |
| C11 | C10 | C9 | C8 | 3.4° | 0.0° |
| C10 | C11 | C6 | O2 | 178.0° | 179.7° |
| C10 | C11 | C6 | C7 | 0.6° | 0.3° |
| C9 | C10 | C11 | C6 | 2.6° | 0.2° |
| C10 | C9 | CL | C8 | 174.4° | 180.0° |
| C10 | C9 | C8 | C7 | 2.1° | 0.1° |
| C10 | C9 | C8 | H6 | 177.9° | 179.9° |
| C11 | C6 | O2 | C5 | 14.3° | 18.0° |
| C11 | C6 | O2 | C7 | 178.7° | 180.0° |
| C11 | C6 | C7 | C8 | 0.7° | 0.2° |
| C11 | C6 | C7 | H5 | 179.3° | 179.8° |
| C6 | C11 | C10 | H7 | 177.5° | 179.8° |
| C5 | O2 | C6 | C7 | 167.0° | 162.1° |
| O2 | C5 | C4 | H1 | 179.3° | 56.1° |
| O2 | C5 | C4 | H2 | 59.6° | 176.6° |
| O2 | C5 | H3 | H4 | 118.7° | 120.5° |
| CL | C9 | C8 | C7 | 172.2° | 179.9° |
| CL | C9 | C8 | H6 | 7.8° | 0.1° |
| CL | C9 | C10 | H7 | 9.1° | 0.0° |
| C9 | C8 | C7 | C6 | 0.0° | 0.0° |
| C9 | C8 | C7 | H6 | 180.0° | 180.0° |
| C9 | C8 | C7 | H5 | 180.0° | 180.0° |
| C8 | C9 | C10 | H7 | 176.7° | 180.0° |
| O2 | C6 | C7 | C8 | 179.4° | 179.8° |
| C6 | O2 | C5 | H3 | 78.5° | 70.2° |
| C6 | O2 | C5 | H4 | 162.4° | 169.2° |
| O2 | C6 | C7 | H5 | 0.6° | 0.2° |
| C6 | C7 | C8 | H5 | 180.0° | 180.0° |
| C6 | C7 | C8 | H6 | 180.0° | 180.0° |
| H1 | C4 | C5 | H3 | 60.2° | 175.8° |
| H1 | C4 | C5 | H4 | 58.9° | 63.7° |
| H2 | C4 | C5 | H3 | 180.0° | 63.6° |
| H2 | C4 | C5 | H4 | 60.8° | 56.9° |
| H5 | C7 | C8 | H6 | 0.1° | 0.0° |
| H9 | C17 | C18 | H14 | 0.2° | 0.0° |
| H9 | C17 | C16 | H15 | 0.1° | 0.0° |
| H10 | C | H11 | H12 | 120.0° | 120.1° |
| H13 | C19 | C18 | H14 | 0.2° | 0.1° |
