QQ6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C13 | doub | 1.36Å | 1.36Å | Aromatic |
| C12 | C11 | sing | 1.40Å | 1.42Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.40Å | 1.41Å | Aromatic |
| C10 | N1 | sing | 1.31Å | 1.32Å | Aromatic |
| C11 | C16 | sing | 1.42Å | 1.42Å | Aromatic |
| N1 | C9 | doub | 1.32Å | 1.34Å | Aromatic |
| C14 | C15 | doub | 1.36Å | 1.37Å | Aromatic |
| C16 | C15 | sing | 1.40Å | 1.42Å | Aromatic |
| C16 | C8 | doub | 1.41Å | 1.43Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | N | sing | 1.40Å | 1.41Å | |
| N | C7 | sing | 1.35Å | 1.36Å | |
| C7 | C6 | sing | 1.51Å | 1.53Å | |
| C7 | O | doub | 1.21Å | 1.23Å | |
| C5 | C6 | sing | 1.52Å | 1.53Å | |
| C5 | C4 | sing | 1.54Å | 1.52Å | |
| C6 | C17 | sing | 1.50Å | 1.52Å | |
| C4 | S | sing | 1.82Å | 1.81Å | |
| C17 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | C | sing | 1.38Å | 1.38Å | Aromatic |
| S | C3 | sing | 1.77Å | 1.76Å | |
| C3 | C2 | doub | 1.40Å | 1.40Å | Aromatic |
| C | CL | sing | 1.74Å | 1.74Å | |
| C | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | 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 | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C2 | H9 | sing | 1.08Å | 1.08Å | |
| C1 | H10 | sing | 1.08Å | 1.08Å | |
| C18 | H11 | sing | 1.08Å | 1.08Å | |
| N | H12 | sing | 0.97Å | 1.00Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| C9 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C12 | C11 | 120.6° | 119.5° |
| C12 | C13 | C14 | 120.6° | 121.1° |
| C12 | C13 | H7 | 119.7° | 119.4° |
| C13 | C12 | H14 | 119.7° | 120.3° |
| C12 | C11 | C10 | 123.2° | 122.0° |
| C12 | C11 | C16 | 119.1° | 119.3° |
| C11 | C12 | H14 | 119.7° | 120.2° |
| C13 | C14 | C15 | 120.7° | 121.0° |
| C14 | C13 | H7 | 119.7° | 119.4° |
| C13 | C14 | H13 | 119.6° | 119.5° |
| C11 | C10 | N1 | 124.2° | 120.2° |
| C10 | C11 | C16 | 117.7° | 118.7° |
| C11 | C10 | H6 | 117.9° | 119.9° |
| C10 | N1 | C9 | 117.6° | 122.9° |
| N1 | C10 | H6 | 117.9° | 119.9° |
| C11 | C16 | C15 | 118.1° | 119.7° |
| C11 | C16 | C8 | 118.2° | 118.2° |
| N1 | C9 | C8 | 125.1° | 121.6° |
| N1 | C9 | H15 | 117.4° | 119.2° |
| C14 | C15 | C16 | 120.9° | 119.5° |
| C14 | C15 | H8 | 119.5° | 120.3° |
| C15 | C14 | H13 | 119.7° | 119.5° |
| C15 | C16 | C8 | 123.7° | 122.2° |
| C16 | C15 | H8 | 119.5° | 120.3° |
| C16 | C8 | C9 | 117.2° | 118.4° |
| C16 | C8 | N | 118.8° | 120.8° |
| C9 | C8 | N | 123.8° | 120.8° |
| C8 | C9 | H15 | 117.4° | 119.2° |
| C8 | N | C7 | 128.1° | 120.0° |
| C8 | N | H12 | 116.0° | 120.0° |
| N | C7 | C6 | 114.5° | 120.0° |
| N | C7 | O | 123.4° | 120.0° |
| C7 | N | H12 | 116.0° | 120.0° |
| C6 | C7 | O | 122.1° | 120.0° |
| C7 | C6 | C5 | 111.7° | 108.6° |
| C7 | C6 | C17 | 110.9° | 108.7° |
| C7 | C6 | H5 | 107.2° | 108.5° |
| C6 | C5 | C4 | 111.0° | 108.9° |
| C5 | C6 | C17 | 112.2° | 113.6° |
| C6 | C5 | H3 | 109.1° | 109.6° |
| C6 | C5 | H4 | 109.1° | 109.6° |
| C5 | C6 | H5 | 107.2° | 108.6° |
| C5 | C4 | S | 112.6° | 107.3° |
| C5 | C4 | H1 | 108.7° | 109.9° |
| C5 | C4 | H2 | 108.7° | 109.9° |
| C4 | C5 | H3 | 109.1° | 109.6° |
| C4 | C5 | H4 | 109.1° | 109.5° |
| C6 | C17 | C18 | 119.0° | 116.4° |
| C6 | C17 | C3 | 122.6° | 124.8° |
| C17 | C6 | H5 | 107.4° | 108.6° |
| C4 | S | C3 | 103.6° | 102.6° |
| S | C4 | H1 | 108.7° | 109.9° |
| S | C4 | H2 | 108.7° | 110.0° |
| C18 | C17 | C3 | 118.3° | 118.8° |
| C17 | C18 | C | 120.1° | 121.1° |
| C17 | C18 | H11 | 119.9° | 119.4° |
| C17 | C3 | S | 124.3° | 122.3° |
| C17 | C3 | C2 | 120.6° | 120.0° |
| C18 | C | CL | 118.9° | 120.0° |
| C18 | C | C1 | 121.7° | 120.0° |
| C | C18 | H11 | 119.9° | 119.5° |
| S | C3 | C2 | 115.0° | 117.7° |
| C3 | C2 | C1 | 120.1° | 120.6° |
| C3 | C2 | H9 | 119.9° | 119.7° |
| CL | C | C1 | 119.3° | 120.0° |
| C | C1 | C2 | 119.1° | 119.5° |
| C | C1 | H10 | 120.4° | 120.2° |
| C1 | C2 | H9 | 120.0° | 119.7° |
| C2 | C1 | H10 | 120.4° | 120.3° |
| H1 | C4 | H2 | 109.5° | 109.9° |
| H3 | C5 | H4 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C12 | C11 | H14 | 180.0° | 180.0° |
| C12 | C13 | C14 | H7 | 180.0° | 179.9° |
| C13 | C12 | C11 | C10 | 179.2° | 179.9° |
| C13 | C12 | C11 | C16 | 0.0° | 0.0° |
| C12 | C13 | C14 | C15 | 0.1° | 0.1° |
| C12 | C13 | C14 | H13 | 179.9° | 180.0° |
| C11 | C12 | C13 | C14 | 0.1° | 0.0° |
| C12 | C11 | C10 | C16 | 179.1° | 179.9° |
| C12 | C11 | C10 | N1 | 179.1° | 180.0° |
| C12 | C11 | C16 | C15 | 0.2° | 0.0° |
| C12 | C11 | C16 | C8 | 178.5° | 179.9° |
| C12 | C11 | C10 | H6 | 0.9° | 0.1° |
| C11 | C12 | C13 | H7 | 179.9° | 179.9° |
| C13 | C14 | C15 | H13 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.1° | 0.1° |
| C13 | C14 | C15 | H8 | 179.9° | 180.0° |
| C14 | C13 | C12 | H14 | 179.8° | 179.9° |
| C11 | C10 | N1 | H6 | 180.0° | 180.0° |
| C11 | C10 | N1 | C9 | 0.2° | 0.1° |
| C10 | C11 | C16 | C15 | 179.4° | 179.9° |
| C10 | C11 | C16 | C8 | 0.7° | 0.0° |
| C10 | C11 | C12 | H14 | 0.9° | 0.1° |
| N1 | C10 | C11 | C16 | 0.0° | 0.1° |
| C10 | N1 | C9 | C8 | 0.3° | 0.1° |
| C10 | N1 | C9 | H15 | 179.7° | 180.0° |
| C11 | C16 | C15 | C14 | 0.3° | 0.0° |
| C11 | C16 | C15 | C8 | 178.6° | 180.0° |
| C11 | C16 | C8 | C9 | 1.2° | 0.0° |
| C11 | C16 | C8 | N | 173.5° | 180.0° |
| C16 | C11 | C10 | H6 | 180.0° | 180.0° |
| C11 | C16 | C15 | H8 | 179.7° | 180.0° |
| C16 | C11 | C12 | H14 | 180.0° | 180.0° |
| N1 | C9 | C8 | C16 | 1.0° | 0.0° |
| N1 | C9 | C8 | H15 | 180.0° | 179.9° |
| N1 | C9 | C8 | N | 173.4° | 180.0° |
| C9 | N1 | C10 | H6 | 179.8° | 180.0° |
| C14 | C15 | C16 | H8 | 180.0° | 179.9° |
| C14 | C15 | C16 | C8 | 178.3° | 180.0° |
| C15 | C14 | C13 | H7 | 179.9° | 180.0° |
| C15 | C16 | C8 | C9 | 179.8° | 179.9° |
| C15 | C16 | C8 | N | 5.1° | 0.0° |
| C16 | C15 | C14 | H13 | 179.9° | 180.0° |
| C16 | C8 | C9 | N | 174.4° | 180.0° |
| C16 | C8 | N | C7 | 90.1° | 160.4° |
| C8 | C16 | C15 | H8 | 1.6° | 0.1° |
| C16 | C8 | N | H12 | 89.9° | 19.6° |
| C16 | C8 | C9 | H15 | 179.0° | 180.0° |
| C9 | C8 | N | C7 | 84.2° | 19.6° |
| C9 | C8 | N | H12 | 95.7° | 160.5° |
| C8 | N | C7 | H12 | 180.0° | 179.9° |
| C8 | N | C7 | C6 | 178.8° | 174.4° |
| C8 | N | C7 | O | 1.5° | 5.5° |
| N | C8 | C9 | H15 | 6.6° | 0.1° |
| N | C7 | C6 | O | 179.7° | 179.9° |
| N | C7 | C6 | C5 | 79.5° | 141.3° |
| N | C7 | C6 | C17 | 154.6° | 94.6° |
| N | C7 | C6 | H5 | 37.6° | 23.4° |
| C7 | C6 | C5 | C17 | 125.3° | 121.1° |
| C7 | C6 | C5 | H5 | 117.1° | 117.9° |
| C7 | C6 | C5 | C4 | 61.9° | 178.6° |
| C7 | C6 | C17 | H5 | 116.9° | 117.9° |
| C7 | C6 | C17 | C18 | 85.9° | 36.5° |
| C7 | C6 | C17 | C3 | 91.6° | 143.5° |
| C7 | C6 | C5 | H3 | 58.3° | 58.7° |
| C7 | C6 | C5 | H4 | 177.8° | 61.6° |
| C6 | C7 | N | H12 | 1.2° | 5.7° |
| O | C7 | C6 | C5 | 100.8° | 38.8° |
| O | C7 | C6 | C17 | 25.1° | 85.3° |
| O | C7 | C6 | H5 | 142.1° | 156.7° |
| O | C7 | N | H12 | 178.5° | 174.4° |
| C6 | C5 | C4 | H3 | 120.2° | 119.9° |
| C6 | C5 | C4 | H4 | 120.3° | 119.9° |
| C5 | C6 | C17 | H5 | 117.5° | 121.0° |
| C6 | C5 | C4 | S | 63.6° | 72.7° |
| C5 | C6 | C17 | C18 | 148.4° | 157.6° |
| C5 | C6 | C17 | C3 | 34.1° | 22.4° |
| C6 | C5 | C4 | H1 | 56.8° | 167.9° |
| C6 | C5 | C4 | H2 | 175.9° | 46.8° |
| C6 | C5 | H3 | H4 | 119.3° | 120.3° |
| C4 | C5 | C6 | C17 | 63.3° | 60.3° |
| C5 | C4 | S | H1 | 120.5° | 119.4° |
| C5 | C4 | S | H2 | 120.5° | 119.5° |
| C5 | C4 | S | C3 | 33.3° | 46.5° |
| C5 | C4 | H1 | H2 | 118.6° | 121.1° |
| C4 | C5 | H3 | H4 | 119.3° | 120.2° |
| C4 | C5 | C6 | H5 | 179.0° | 60.7° |
| C6 | C17 | C18 | C3 | 177.6° | 180.0° |
| C6 | C17 | C18 | C | 175.2° | 179.6° |
| C6 | C17 | C3 | S | 7.1° | 0.9° |
| C6 | C17 | C3 | C2 | 175.8° | 179.2° |
| C17 | C6 | C5 | H3 | 176.4° | 179.9° |
| C17 | C6 | C5 | H4 | 56.9° | 59.5° |
| C6 | C17 | C18 | H11 | 4.8° | 0.5° |
| C4 | S | C3 | C17 | 6.0° | 12.9° |
| C4 | S | C3 | C2 | 176.7° | 167.2° |
| S | C4 | H1 | H2 | 118.6° | 121.1° |
| S | C4 | C5 | H3 | 176.2° | 167.4° |
| S | C4 | C5 | H4 | 56.6° | 47.1° |
| C17 | C18 | C | H11 | 180.0° | 180.0° |
| C18 | C17 | C3 | S | 175.3° | 179.1° |
| C18 | C17 | C3 | C2 | 1.8° | 0.7° |
| C17 | C18 | C | CL | 174.5° | 179.9° |
| C17 | C18 | C | C1 | 1.8° | 0.1° |
| C18 | C17 | C6 | H5 | 30.9° | 81.3° |
| C3 | C17 | C18 | C | 2.4° | 0.4° |
| C17 | C3 | S | C2 | 177.3° | 179.8° |
| C17 | C3 | C2 | C1 | 0.5° | 0.6° |
| C3 | C17 | C6 | H5 | 151.5° | 98.6° |
| C17 | C3 | C2 | H9 | 179.4° | 179.4° |
| C3 | C17 | C18 | H11 | 177.6° | 179.6° |
| C18 | C | CL | C1 | 176.4° | 180.0° |
| C18 | C | C1 | C2 | 0.5° | 0.2° |
| C18 | C | C1 | H10 | 179.5° | 179.7° |
| S | C3 | C2 | C1 | 176.8° | 179.2° |
| C3 | S | C4 | H1 | 87.2° | 165.9° |
| C3 | S | C4 | H2 | 153.7° | 73.0° |
| S | C3 | C2 | H9 | 3.2° | 0.7° |
| C3 | C2 | C1 | C | 0.1° | 0.1° |
| C3 | C2 | C1 | H9 | 180.0° | 180.0° |
| C3 | C2 | C1 | H10 | 179.9° | 179.9° |
| CL | C | C1 | C2 | 175.8° | 179.8° |
| CL | C | C1 | H10 | 4.2° | 0.3° |
| CL | C | C18 | H11 | 5.5° | 0.1° |
| C | C1 | C2 | H10 | 180.0° | 179.9° |
| C | C1 | C2 | H9 | 179.9° | 179.9° |
| C1 | C | C18 | H11 | 178.2° | 179.9° |
| H1 | C4 | C5 | H3 | 63.4° | 48.0° |
| H1 | C4 | C5 | H4 | 177.1° | 72.3° |
| H2 | C4 | C5 | H3 | 55.7° | 73.0° |
| H2 | C4 | C5 | H4 | 63.9° | 166.7° |
| H3 | C5 | C6 | H5 | 58.8° | 59.1° |
| H4 | C5 | C6 | H5 | 60.7° | 179.5° |
| H7 | C13 | C14 | H13 | 0.1° | 0.1° |
| H7 | C13 | C12 | H14 | 0.2° | 0.0° |
| H8 | C15 | C14 | H13 | 0.1° | 0.1° |
| H9 | C2 | C1 | H10 | 0.1° | 0.0° |
