QRQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C15 | doub | 1.36Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| C15 | C10 | sing | 1.41Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | N | sing | 1.35Å | 1.40Å | Aromatic |
| C10 | C11 | doub | 1.40Å | 1.40Å | Aromatic |
| N | C9 | doub | 1.28Å | 1.30Å | Aromatic |
| C | O | sing | 1.43Å | 1.42Å | |
| C12 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | S | sing | 1.76Å | 1.74Å | Aromatic |
| C9 | C8 | sing | 1.51Å | 1.45Å | |
| C9 | S | sing | 1.71Å | 1.75Å | Aromatic |
| O | C1 | sing | 1.36Å | 1.37Å | |
| C8 | C7 | sing | 1.53Å | 1.33Å | |
| C16 | C1 | doub | 1.39Å | 1.38Å | Aromatic |
| C16 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.51Å | 1.47Å | |
| C6 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | O2 | sing | 1.36Å | 1.38Å | |
| C2 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| O2 | C17 | sing | 1.43Å | 1.43Å | |
| C5 | C3 | sing | 1.39Å | 1.38Å | Aromatic |
| C3 | O1 | sing | 1.36Å | 1.37Å | |
| O1 | C4 | sing | 1.43Å | 1.43Å | |
| C7 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C14 | C13 | 120.8° | 120.8° |
| C14 | C15 | C10 | 119.3° | 120.5° |
| C15 | C14 | H14 | 119.6° | 119.7° |
| C14 | C15 | H15 | 120.3° | 119.8° |
| C14 | C13 | C12 | 120.6° | 120.1° |
| C14 | C13 | H13 | 119.7° | 120.0° |
| C13 | C14 | H14 | 119.6° | 119.6° |
| C15 | C10 | N | 125.7° | 129.7° |
| C15 | C10 | C11 | 119.4° | 118.4° |
| C10 | C15 | H15 | 120.3° | 119.8° |
| C13 | C12 | C11 | 118.8° | 119.9° |
| C13 | C12 | H12 | 120.6° | 120.1° |
| C12 | C13 | H13 | 119.7° | 119.9° |
| N | C10 | C11 | 114.9° | 111.8° |
| C10 | N | C9 | 110.6° | 117.9° |
| C10 | C11 | C12 | 121.1° | 120.3° |
| C10 | C11 | S | 109.7° | 108.0° |
| N | C9 | C8 | 122.8° | 124.2° |
| N | C9 | S | 115.8° | 111.5° |
| C | O | C1 | 117.3° | 117.0° |
| O | C | H9 | 109.5° | 109.4° |
| O | C | H10 | 109.4° | 109.5° |
| O | C | H11 | 109.4° | 109.5° |
| C12 | C11 | S | 129.2° | 131.7° |
| C11 | C12 | H12 | 120.6° | 120.0° |
| C11 | S | C9 | 89.0° | 90.8° |
| C8 | C9 | S | 121.3° | 124.2° |
| C9 | C8 | C7 | 124.1° | 109.5° |
| C9 | C8 | H3 | 105.7° | 109.4° |
| C9 | C8 | H4 | 105.7° | 109.4° |
| O | C1 | C16 | 124.2° | 120.0° |
| O | C1 | C2 | 115.6° | 120.0° |
| C8 | C7 | C6 | 125.7° | 109.5° |
| C8 | C7 | H1 | 105.3° | 109.5° |
| C8 | C7 | H2 | 105.3° | 109.5° |
| C7 | C8 | H3 | 105.7° | 109.5° |
| C7 | C8 | H4 | 105.7° | 109.5° |
| C1 | C16 | C6 | 120.4° | 120.1° |
| C16 | C1 | C2 | 120.1° | 120.0° |
| C1 | C16 | H16 | 119.8° | 120.0° |
| C16 | C6 | C7 | 119.5° | 119.9° |
| C16 | C6 | C5 | 119.4° | 120.2° |
| C6 | C16 | H16 | 119.8° | 120.0° |
| C1 | C2 | O2 | 120.1° | 120.1° |
| C1 | C2 | C3 | 119.7° | 119.8° |
| C7 | C6 | C5 | 120.9° | 119.9° |
| C6 | C7 | H1 | 105.3° | 109.4° |
| C6 | C7 | H2 | 105.3° | 109.5° |
| C6 | C5 | C3 | 120.2° | 120.1° |
| C6 | C5 | H5 | 119.9° | 119.9° |
| O2 | C2 | C3 | 120.1° | 120.1° |
| C2 | O2 | C17 | 114.3° | 117.0° |
| C2 | C3 | C5 | 120.1° | 119.9° |
| C2 | C3 | O1 | 115.6° | 120.0° |
| O2 | C17 | H17 | 109.5° | 109.5° |
| O2 | C17 | H18 | 109.4° | 109.5° |
| O2 | C17 | H19 | 109.5° | 109.5° |
| C5 | C3 | O1 | 124.3° | 120.1° |
| C3 | C5 | H5 | 119.9° | 119.9° |
| C3 | O1 | C4 | 117.4° | 117.0° |
| O1 | C4 | H6 | 109.5° | 109.4° |
| O1 | C4 | H7 | 109.4° | 109.5° |
| O1 | C4 | H8 | 109.5° | 109.5° |
| H1 | C7 | H2 | 109.4° | 109.4° |
| H3 | C8 | H4 | 109.4° | 109.5° |
| H6 | C4 | H7 | 109.5° | 109.5° |
| H6 | C4 | H8 | 109.5° | 109.5° |
| H7 | C4 | H8 | 109.5° | 109.5° |
| H9 | C | H10 | 109.4° | 109.5° |
| H9 | C | H11 | 109.5° | 109.5° |
| H10 | C | H11 | 109.5° | 109.5° |
| H17 | C17 | H18 | 109.5° | 109.4° |
| H17 | C17 | H19 | 109.5° | 109.4° |
| H18 | C17 | H19 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C14 | C13 | H14 | 180.0° | 179.9° |
| C14 | C15 | C10 | H15 | 180.0° | 179.9° |
| C15 | C14 | C13 | C12 | 0.1° | 0.1° |
| C14 | C15 | C10 | N | 178.2° | 180.0° |
| C14 | C15 | C10 | C11 | 0.6° | 0.1° |
| C15 | C14 | C13 | H13 | 179.8° | 180.0° |
| C13 | C14 | C15 | C10 | 0.4° | 0.2° |
| C14 | C13 | C12 | H13 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 0.4° | 0.0° |
| C14 | C13 | C12 | H12 | 179.6° | 180.0° |
| C13 | C14 | C15 | H15 | 179.6° | 180.0° |
| C15 | C10 | N | C11 | 178.9° | 179.9° |
| C15 | C10 | N | C9 | 178.7° | 179.9° |
| C15 | C10 | C11 | C12 | 0.4° | 0.0° |
| C15 | C10 | C11 | S | 179.3° | 179.7° |
| C10 | C15 | C14 | H14 | 179.6° | 180.0° |
| C13 | C12 | C11 | C10 | 0.1° | 0.0° |
| C13 | C12 | C11 | H12 | 180.0° | 180.0° |
| C13 | C12 | C11 | S | 178.5° | 179.7° |
| C12 | C13 | C14 | H14 | 179.9° | 179.9° |
| N | C10 | C11 | C12 | 178.6° | 180.0° |
| N | C10 | C11 | S | 0.3° | 0.2° |
| C10 | N | C9 | C8 | 176.5° | 180.0° |
| C10 | N | C9 | S | 0.7° | 0.2° |
| N | C10 | C15 | H15 | 1.8° | 0.1° |
| C11 | C10 | N | C9 | 0.2° | 0.0° |
| C10 | C11 | C12 | S | 178.6° | 179.7° |
| C10 | C11 | S | C9 | 0.6° | 0.3° |
| C10 | C11 | C12 | H12 | 179.9° | 180.0° |
| C11 | C10 | C15 | H15 | 179.4° | 180.0° |
| N | C9 | S | C11 | 0.7° | 0.3° |
| N | C9 | C8 | S | 177.0° | 179.8° |
| N | C9 | C8 | C7 | 179.9° | 90.3° |
| N | C9 | C8 | H3 | 58.1° | 29.8° |
| N | C9 | C8 | H4 | 57.9° | 149.7° |
| C | O | C1 | C16 | 0.6° | 0.3° |
| C | O | C1 | C2 | 179.8° | 180.0° |
| O | C | H9 | H10 | 120.0° | 119.9° |
| O | C | H9 | H11 | 120.0° | 120.0° |
| O | C | H10 | H11 | 120.0° | 120.0° |
| C12 | C11 | S | C9 | 178.2° | 180.0° |
| C11 | C12 | C13 | H13 | 179.6° | 180.0° |
| C11 | S | C9 | C8 | 176.5° | 179.9° |
| S | C11 | C12 | H12 | 1.5° | 0.4° |
| C9 | C8 | C7 | H3 | 122.0° | 120.0° |
| C9 | C8 | C7 | H4 | 122.0° | 120.0° |
| C9 | C8 | C7 | C6 | 71.7° | 180.0° |
| C9 | C8 | C7 | H1 | 166.1° | 60.0° |
| C9 | C8 | C7 | H2 | 50.5° | 59.9° |
| C9 | C8 | H3 | H4 | 113.4° | 119.9° |
| S | C9 | C8 | C7 | 3.1° | 89.9° |
| S | C9 | C8 | H3 | 118.9° | 150.0° |
| S | C9 | C8 | H4 | 125.1° | 30.0° |
| O | C1 | C16 | C2 | 179.1° | 179.7° |
| O | C1 | C16 | C6 | 178.2° | 179.7° |
| O | C1 | C2 | O2 | 2.7° | 0.1° |
| O | C1 | C2 | C3 | 179.6° | 180.0° |
| C1 | O | C | H9 | 180.0° | 180.0° |
| C1 | O | C | H10 | 60.0° | 60.1° |
| C1 | O | C | H11 | 60.0° | 60.0° |
| O | C1 | C16 | H16 | 1.8° | 0.3° |
| C8 | C7 | C6 | C16 | 2.1° | 90.0° |
| C8 | C7 | C6 | H1 | 122.2° | 120.0° |
| C8 | C7 | C6 | H2 | 122.2° | 120.1° |
| C8 | C7 | C6 | C5 | 177.0° | 90.0° |
| C8 | C7 | H1 | H2 | 112.7° | 120.0° |
| C7 | C8 | H3 | H4 | 113.4° | 120.0° |
| C1 | C16 | C6 | H16 | 180.0° | 180.0° |
| C1 | C16 | C6 | C7 | 172.6° | 180.0° |
| C1 | C16 | C6 | C5 | 2.4° | 0.0° |
| C16 | C1 | C2 | O2 | 176.5° | 179.7° |
| C16 | C1 | C2 | C3 | 1.2° | 0.3° |
| C6 | C16 | C1 | C2 | 1.0° | 0.0° |
| C16 | C6 | C7 | C5 | 174.9° | 180.0° |
| C16 | C6 | C5 | C3 | 1.8° | 0.3° |
| C16 | C6 | C7 | H1 | 124.3° | 150.0° |
| C16 | C6 | C7 | H2 | 120.1° | 30.0° |
| C16 | C6 | C5 | H5 | 178.2° | 179.7° |
| C1 | C2 | O2 | C3 | 177.7° | 180.0° |
| C1 | C2 | O2 | C17 | 83.0° | 90.0° |
| C1 | C2 | C3 | C5 | 1.9° | 0.6° |
| C1 | C2 | C3 | O1 | 177.4° | 179.9° |
| C2 | C1 | C16 | H16 | 179.1° | 180.0° |
| C7 | C6 | C5 | C3 | 173.2° | 179.7° |
| C6 | C7 | H1 | H2 | 112.7° | 120.0° |
| C6 | C7 | C8 | H3 | 50.3° | 60.0° |
| C6 | C7 | C8 | H4 | 166.3° | 60.0° |
| C7 | C6 | C5 | H5 | 6.8° | 0.3° |
| C7 | C6 | C16 | H16 | 7.4° | 0.0° |
| C6 | C5 | C3 | C2 | 0.4° | 0.6° |
| C6 | C5 | C3 | H5 | 180.0° | 180.0° |
| C6 | C5 | C3 | O1 | 178.8° | 180.0° |
| C5 | C6 | C7 | H1 | 60.8° | 30.0° |
| C5 | C6 | C7 | H2 | 54.8° | 150.0° |
| C5 | C6 | C16 | H16 | 177.6° | 180.0° |
| O2 | C2 | C3 | C5 | 175.8° | 179.4° |
| O2 | C2 | C3 | O1 | 4.9° | 0.0° |
| C2 | O2 | C17 | H17 | 180.0° | 60.0° |
| C2 | O2 | C17 | H18 | 60.0° | 60.0° |
| C2 | O2 | C17 | H19 | 60.0° | 180.0° |
| C3 | C2 | O2 | C17 | 94.8° | 90.0° |
| C2 | C3 | C5 | O1 | 179.2° | 179.5° |
| C2 | C3 | O1 | C4 | 179.8° | 179.5° |
| C2 | C3 | C5 | H5 | 179.6° | 179.5° |
| O2 | C17 | H17 | H18 | 120.0° | 120.0° |
| O2 | C17 | H17 | H19 | 120.0° | 120.0° |
| O2 | C17 | H18 | H19 | 120.0° | 120.1° |
| C5 | C3 | O1 | C4 | 0.5° | 0.0° |
| O1 | C3 | C5 | H5 | 1.2° | 0.0° |
| C3 | O1 | C4 | H6 | 180.0° | 60.0° |
| C3 | O1 | C4 | H7 | 60.0° | 60.0° |
| C3 | O1 | C4 | H8 | 60.0° | 180.0° |
| O1 | C4 | H6 | H7 | 120.0° | 120.0° |
| O1 | C4 | H6 | H8 | 120.0° | 120.0° |
| O1 | C4 | H7 | H8 | 120.0° | 120.0° |
| H1 | C7 | C8 | H3 | 71.9° | 60.0° |
| H1 | C7 | C8 | H4 | 44.1° | 180.0° |
| H2 | C7 | C8 | H3 | 172.5° | 180.0° |
| H2 | C7 | C8 | H4 | 71.5° | 60.0° |
| H6 | C4 | H7 | H8 | 120.0° | 120.0° |
| H9 | C | H10 | H11 | 120.0° | 120.1° |
| H12 | C12 | C13 | H13 | 0.4° | 0.0° |
| H13 | C13 | C14 | H14 | 0.1° | 0.1° |
| H14 | C14 | C15 | H15 | 0.4° | 0.1° |
| H17 | C17 | H18 | H19 | 120.0° | 119.9° |
