QWU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C15 | doub | 1.36Å | 1.37Å | Aromatic |
| C14 | C13 | sing | 1.40Å | 1.42Å | Aromatic |
| C12 | C13 | doub | 1.40Å | 1.42Å | Aromatic |
| C12 | N2 | sing | 1.31Å | 1.33Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C18 | sing | 1.42Å | 1.42Å | Aromatic |
| N2 | C11 | doub | 1.32Å | 1.34Å | Aromatic |
| C16 | C17 | doub | 1.36Å | 1.37Å | Aromatic |
| C18 | C17 | sing | 1.40Å | 1.42Å | Aromatic |
| C18 | C10 | doub | 1.41Å | 1.43Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | N1 | sing | 1.40Å | 1.41Å | |
| N1 | C9 | sing | 1.35Å | 1.35Å | |
| C | C1 | sing | 1.53Å | 1.54Å | |
| C9 | C1 | sing | 1.51Å | 1.55Å | |
| C9 | O | doub | 1.21Å | 1.22Å | |
| C1 | C2 | sing | 1.54Å | 1.55Å | |
| C1 | C8 | sing | 1.51Å | 1.51Å | |
| C2 | N | sing | 1.47Å | 1.46Å | |
| C8 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| N | C3 | sing | 1.40Å | 1.39Å | |
| C3 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C6 | CL | sing | 1.74Å | 1.74Å | |
| C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C17 | H6 | sing | 1.08Å | 1.08Å | |
| N | H7 | sing | 0.97Å | 1.00Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C12 | H15 | sing | 1.08Å | 1.08Å | |
| C11 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C14 | C13 | 120.6° | 119.5° |
| C14 | C15 | C16 | 120.6° | 121.1° |
| C14 | C15 | H5 | 119.7° | 119.5° |
| C15 | C14 | H14 | 119.7° | 120.2° |
| C14 | C13 | C12 | 123.1° | 121.9° |
| C14 | C13 | C18 | 119.1° | 119.3° |
| C13 | C14 | H14 | 119.7° | 120.3° |
| C13 | C12 | N2 | 124.2° | 120.2° |
| C12 | C13 | C18 | 117.8° | 118.7° |
| C13 | C12 | H15 | 117.9° | 119.9° |
| C12 | N2 | C11 | 117.5° | 122.8° |
| N2 | C12 | H15 | 117.9° | 119.9° |
| C15 | C16 | C17 | 120.6° | 121.0° |
| C16 | C15 | H5 | 119.7° | 119.5° |
| C15 | C16 | H13 | 119.7° | 119.5° |
| C13 | C18 | C17 | 118.1° | 119.6° |
| C13 | C18 | C10 | 118.1° | 118.2° |
| N2 | C11 | C10 | 125.1° | 121.6° |
| N2 | C11 | H16 | 117.4° | 119.2° |
| C16 | C17 | C18 | 121.0° | 119.5° |
| C16 | C17 | H6 | 119.5° | 120.3° |
| C17 | C16 | H13 | 119.7° | 119.5° |
| C17 | C18 | C10 | 123.8° | 122.2° |
| C18 | C17 | H6 | 119.5° | 120.2° |
| C18 | C10 | C11 | 117.3° | 118.4° |
| C18 | C10 | N1 | 118.4° | 120.7° |
| C11 | C10 | N1 | 124.2° | 120.8° |
| C10 | C11 | H16 | 117.4° | 119.2° |
| C10 | N1 | C9 | 126.7° | 120.0° |
| C10 | N1 | H1 | 116.6° | 120.0° |
| N1 | C9 | C1 | 116.9° | 120.0° |
| N1 | C9 | O | 122.4° | 120.0° |
| C9 | N1 | H1 | 116.6° | 120.0° |
| C | C1 | C9 | 112.7° | 110.4° |
| C | C1 | C2 | 111.1° | 110.5° |
| C | C1 | C8 | 110.8° | 110.4° |
| C1 | C | H10 | 109.5° | 109.4° |
| C1 | C | H11 | 109.5° | 109.5° |
| C1 | C | H12 | 109.5° | 109.4° |
| C1 | C9 | O | 120.7° | 120.0° |
| C9 | C1 | C2 | 111.2° | 110.4° |
| C9 | C1 | C8 | 109.4° | 110.4° |
| C2 | C1 | C8 | 101.0° | 104.5° |
| C1 | C2 | N | 104.4° | 105.2° |
| C1 | C2 | H8 | 110.7° | 110.3° |
| C1 | C2 | H9 | 110.7° | 110.3° |
| C1 | C8 | C7 | 131.0° | 130.9° |
| C1 | C8 | C3 | 109.1° | 108.5° |
| C2 | N | C3 | 108.2° | 110.1° |
| C2 | N | H7 | 109.8° | 125.0° |
| N | C2 | H8 | 110.7° | 110.5° |
| N | C2 | H9 | 110.7° | 110.1° |
| C7 | C8 | C3 | 119.8° | 120.5° |
| C8 | C7 | C6 | 118.4° | 120.1° |
| C8 | C7 | H4 | 120.8° | 120.0° |
| C8 | C3 | N | 110.4° | 111.7° |
| C8 | C3 | C4 | 121.4° | 119.0° |
| C7 | C6 | CL | 118.7° | 120.1° |
| C7 | C6 | C5 | 122.1° | 119.8° |
| C6 | C7 | H4 | 120.8° | 119.9° |
| N | C3 | C4 | 128.2° | 129.3° |
| C3 | N | H7 | 109.8° | 125.0° |
| C3 | C4 | C5 | 118.7° | 120.4° |
| C3 | C4 | H2 | 120.7° | 119.8° |
| CL | C6 | C5 | 119.0° | 120.1° |
| C6 | C5 | C4 | 119.5° | 120.2° |
| C6 | C5 | H3 | 120.2° | 119.9° |
| C5 | C4 | H2 | 120.6° | 119.8° |
| C4 | C5 | H3 | 120.2° | 120.0° |
| H8 | C2 | H9 | 109.5° | 110.3° |
| H10 | C | H11 | 109.5° | 109.5° |
| H10 | C | H12 | 109.4° | 109.5° |
| H11 | C | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C14 | C13 | H14 | 180.0° | 180.0° |
| C15 | C14 | C13 | C12 | 179.2° | 179.9° |
| C14 | C15 | C16 | H5 | 180.0° | 179.9° |
| C15 | C14 | C13 | C18 | 0.5° | 0.0° |
| C14 | C15 | C16 | C17 | 0.1° | 0.1° |
| C14 | C15 | C16 | H13 | 179.9° | 180.0° |
| C14 | C13 | C12 | C18 | 178.7° | 179.9° |
| C14 | C13 | C12 | N2 | 178.1° | 179.7° |
| C13 | C14 | C15 | C16 | 0.2° | 0.1° |
| C14 | C13 | C18 | C17 | 0.5° | 0.0° |
| C14 | C13 | C18 | C10 | 177.8° | 180.0° |
| C13 | C14 | C15 | H5 | 179.8° | 180.0° |
| C14 | C13 | C12 | H15 | 1.9° | 0.0° |
| C13 | C12 | N2 | H15 | 180.0° | 179.7° |
| C13 | C12 | N2 | C11 | 0.1° | 0.4° |
| C12 | C13 | C18 | C17 | 179.3° | 180.0° |
| C12 | C13 | C18 | C10 | 0.9° | 0.0° |
| C12 | C13 | C14 | H14 | 0.8° | 0.0° |
| N2 | C12 | C13 | C18 | 0.6° | 0.4° |
| C12 | N2 | C11 | C10 | 0.1° | 0.1° |
| C12 | N2 | C11 | H16 | 179.9° | 180.0° |
| C15 | C16 | C17 | H13 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.2° | 0.1° |
| C15 | C16 | C17 | H6 | 179.8° | 180.0° |
| C16 | C15 | C14 | H14 | 179.8° | 180.0° |
| C13 | C18 | C17 | C16 | 0.4° | 0.0° |
| C13 | C18 | C17 | C10 | 178.3° | 180.0° |
| C13 | C18 | C10 | C11 | 0.8° | 0.3° |
| C13 | C18 | C10 | N1 | 176.5° | 180.0° |
| C13 | C18 | C17 | H6 | 179.5° | 180.0° |
| C18 | C13 | C14 | H14 | 179.5° | 180.0° |
| C18 | C13 | C12 | H15 | 179.4° | 180.0° |
| N2 | C11 | C10 | C18 | 0.3° | 0.3° |
| N2 | C11 | C10 | H16 | 180.0° | 180.0° |
| N2 | C11 | C10 | N1 | 176.9° | 180.0° |
| C11 | N2 | C12 | H15 | 179.9° | 180.0° |
| C16 | C17 | C18 | H6 | 180.0° | 180.0° |
| C16 | C17 | C18 | C10 | 177.8° | 180.0° |
| C17 | C16 | C15 | H5 | 179.9° | 180.0° |
| C17 | C18 | C10 | C11 | 179.1° | 179.7° |
| C17 | C18 | C10 | N1 | 1.8° | 0.0° |
| C18 | C17 | C16 | H13 | 179.8° | 180.0° |
| C18 | C10 | C11 | N1 | 177.1° | 179.7° |
| C18 | C10 | N1 | C9 | 97.6° | 145.0° |
| C18 | C10 | N1 | H1 | 82.4° | 34.8° |
| C10 | C18 | C17 | H6 | 2.2° | 0.0° |
| C18 | C10 | C11 | H16 | 179.8° | 179.7° |
| C11 | C10 | N1 | C9 | 79.5° | 34.7° |
| C11 | C10 | N1 | H1 | 100.5° | 145.5° |
| C10 | N1 | C9 | H1 | 180.0° | 179.7° |
| C10 | N1 | C9 | C1 | 176.5° | 175.3° |
| C10 | N1 | C9 | O | 1.4° | 4.8° |
| N1 | C10 | C11 | H16 | 3.1° | 0.0° |
| N1 | C9 | C1 | C | 25.6° | 61.0° |
| N1 | C9 | C1 | O | 178.0° | 179.9° |
| N1 | C9 | C1 | C2 | 100.0° | 61.5° |
| N1 | C9 | C1 | C8 | 149.3° | 176.6° |
| C | C1 | C9 | C2 | 125.6° | 122.5° |
| C | C1 | C9 | C8 | 123.7° | 122.4° |
| C | C1 | C9 | O | 156.5° | 118.9° |
| C | C1 | C2 | C8 | 117.6° | 118.8° |
| C | C1 | C2 | N | 142.5° | 118.6° |
| C | C1 | C8 | C7 | 46.6° | 61.1° |
| C | C1 | C8 | C3 | 135.0° | 118.6° |
| C | C1 | C2 | H8 | 98.4° | 122.3° |
| C | C1 | C2 | H9 | 23.3° | 0.1° |
| C1 | C | H10 | H11 | 120.0° | 120.0° |
| C1 | C | H10 | H12 | 120.0° | 119.9° |
| C1 | C | H11 | H12 | 120.0° | 120.0° |
| C9 | C1 | C2 | C8 | 116.0° | 118.7° |
| C9 | C1 | C2 | N | 91.1° | 118.9° |
| C9 | C1 | C8 | C7 | 78.3° | 61.3° |
| C9 | C1 | C8 | C3 | 100.2° | 119.0° |
| C1 | C9 | N1 | H1 | 3.5° | 4.5° |
| C9 | C1 | C2 | H8 | 28.1° | 0.2° |
| C9 | C1 | C2 | H9 | 149.7° | 122.4° |
| C9 | C1 | C | H10 | 180.0° | 60.6° |
| C9 | C1 | C | H11 | 60.0° | 179.3° |
| C9 | C1 | C | H12 | 60.0° | 59.3° |
| O | C9 | C1 | C2 | 78.0° | 118.6° |
| O | C9 | C1 | C8 | 32.8° | 3.5° |
| O | C9 | N1 | H1 | 178.6° | 175.5° |
| C1 | C2 | N | H8 | 119.2° | 119.1° |
| C1 | C2 | N | H9 | 119.2° | 118.8° |
| C2 | C1 | C8 | C7 | 164.4° | 180.0° |
| C2 | C1 | C8 | C3 | 17.1° | 0.3° |
| C1 | C2 | N | C3 | 25.0° | 0.1° |
| C1 | C2 | N | H7 | 94.8° | 179.9° |
| C1 | C2 | H8 | H9 | 122.3° | 122.1° |
| C2 | C1 | C | H10 | 54.4° | 176.9° |
| C2 | C1 | C | H11 | 65.6° | 56.9° |
| C2 | C1 | C | H12 | 174.4° | 63.2° |
| C8 | C1 | C2 | N | 24.8° | 0.2° |
| C1 | C8 | C7 | C3 | 178.3° | 179.7° |
| C1 | C8 | C7 | C6 | 175.5° | 180.0° |
| C1 | C8 | C3 | N | 2.5° | 0.2° |
| C1 | C8 | C3 | C4 | 177.6° | 179.7° |
| C1 | C8 | C7 | H4 | 4.5° | 0.0° |
| C8 | C1 | C2 | H8 | 144.0° | 119.0° |
| C8 | C1 | C2 | H9 | 94.3° | 118.9° |
| C8 | C1 | C | H10 | 57.1° | 61.8° |
| C8 | C1 | C | H11 | 177.1° | 58.3° |
| C8 | C1 | C | H12 | 62.9° | 178.3° |
| C2 | N | C3 | C8 | 14.7° | 0.1° |
| C2 | N | C3 | H7 | 119.8° | 180.0° |
| C2 | N | C3 | C4 | 165.2° | 179.5° |
| N | C2 | H8 | H9 | 122.3° | 122.0° |
| C8 | C7 | C6 | H4 | 180.0° | 180.0° |
| C7 | C8 | C3 | N | 178.8° | 180.0° |
| C7 | C8 | C3 | C4 | 1.1° | 0.6° |
| C8 | C7 | C6 | CL | 172.7° | 180.0° |
| C8 | C7 | C6 | C5 | 2.6° | 0.0° |
| C3 | C8 | C7 | C6 | 2.8° | 0.3° |
| C8 | C3 | N | C4 | 179.9° | 179.4° |
| C8 | C3 | C4 | C5 | 0.9° | 0.5° |
| C8 | C3 | C4 | H2 | 179.1° | 179.7° |
| C3 | C8 | C7 | H4 | 177.2° | 179.7° |
| C8 | C3 | N | H7 | 105.1° | 180.0° |
| C7 | C6 | CL | C5 | 175.5° | 179.9° |
| C7 | C6 | C5 | C4 | 0.7° | 0.0° |
| C7 | C6 | C5 | H3 | 179.3° | 180.0° |
| N | C3 | C4 | C5 | 179.2° | 179.9° |
| N | C3 | C4 | H2 | 0.8° | 0.4° |
| C3 | N | C2 | H8 | 144.2° | 119.0° |
| C3 | N | C2 | H9 | 94.2° | 118.9° |
| C3 | C4 | C5 | C6 | 1.1° | 0.3° |
| C3 | C4 | C5 | H2 | 180.0° | 179.7° |
| C3 | C4 | C5 | H3 | 178.9° | 179.7° |
| C4 | C3 | N | H7 | 75.0° | 0.6° |
| CL | C6 | C5 | C4 | 174.7° | 180.0° |
| CL | C6 | C5 | H3 | 5.3° | 0.0° |
| CL | C6 | C7 | H4 | 7.3° | 0.0° |
| C6 | C5 | C4 | H3 | 180.0° | 180.0° |
| C6 | C5 | C4 | H2 | 178.9° | 180.0° |
| C5 | C6 | C7 | H4 | 177.3° | 180.0° |
| H2 | C4 | C5 | H3 | 1.1° | 0.0° |
| H5 | C15 | C16 | H13 | 0.1° | 0.0° |
| H5 | C15 | C14 | H14 | 0.2° | 0.1° |
| H6 | C17 | C16 | H13 | 0.2° | 0.0° |
| H7 | N | C2 | H8 | 24.4° | 61.1° |
| H7 | N | C2 | H9 | 146.0° | 61.0° |
| H10 | C | H11 | H12 | 120.0° | 120.0° |
