QHU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C12 | doub | 1.36Å | 1.37Å | Aromatic |
| C11 | C10 | sing | 1.40Å | 1.42Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.40Å | 1.41Å | Aromatic |
| C9 | N1 | sing | 1.31Å | 1.33Å | Aromatic |
| C10 | C15 | sing | 1.42Å | 1.42Å | Aromatic |
| C13 | C14 | doub | 1.36Å | 1.37Å | Aromatic |
| N1 | C8 | doub | 1.32Å | 1.34Å | Aromatic |
| C15 | C14 | sing | 1.40Å | 1.42Å | Aromatic |
| C15 | C7 | doub | 1.41Å | 1.43Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | N | sing | 1.40Å | 1.41Å | |
| N | C6 | sing | 1.35Å | 1.35Å | |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| C4 | C3 | sing | 1.53Å | 1.51Å | |
| C6 | C5 | sing | 1.51Å | 1.53Å | |
| C6 | O1 | doub | 1.21Å | 1.23Å | |
| C5 | C16 | sing | 1.51Å | 1.52Å | |
| C3 | O | sing | 1.43Å | 1.45Å | |
| C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C2 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| O | C2 | sing | 1.36Å | 1.38Å | |
| C2 | C1 | doub | 1.39Å | 1.38Å | Aromatic |
| C18 | CL1 | sing | 1.74Å | 1.73Å | |
| C18 | C | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C | sing | 1.38Å | 1.38Å | Aromatic |
| C | CL | sing | 1.74Å | 1.74Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C17 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | H7 | sing | 1.08Å | 1.08Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| N | H10 | sing | 0.97Å | 1.00Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C9 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C11 | C10 | 120.7° | 119.6° |
| C11 | C12 | C13 | 120.5° | 121.0° |
| C11 | C12 | H12 | 119.8° | 119.5° |
| C12 | C11 | H13 | 119.6° | 120.2° |
| C11 | C10 | C9 | 123.2° | 122.0° |
| C11 | C10 | C15 | 119.1° | 119.3° |
| C10 | C11 | H13 | 119.7° | 120.2° |
| C12 | C13 | C14 | 120.6° | 121.0° |
| C12 | C13 | H5 | 119.7° | 119.5° |
| C13 | C12 | H12 | 119.8° | 119.5° |
| C10 | C9 | N1 | 124.4° | 120.2° |
| C9 | C10 | C15 | 117.7° | 118.7° |
| C10 | C9 | H14 | 117.8° | 119.9° |
| C9 | N1 | C8 | 117.5° | 122.9° |
| N1 | C9 | H14 | 117.8° | 119.9° |
| C10 | C15 | C14 | 118.1° | 119.6° |
| C10 | C15 | C7 | 118.0° | 118.2° |
| C13 | C14 | C15 | 121.0° | 119.5° |
| C14 | C13 | H5 | 119.7° | 119.5° |
| C13 | C14 | H11 | 119.5° | 120.3° |
| N1 | C8 | C7 | 124.9° | 121.5° |
| N1 | C8 | H4 | 117.5° | 119.2° |
| C14 | C15 | C7 | 123.9° | 122.2° |
| C15 | C14 | H11 | 119.5° | 120.3° |
| C15 | C7 | C8 | 117.5° | 118.5° |
| C15 | C7 | N | 118.9° | 120.8° |
| C8 | C7 | N | 123.1° | 120.7° |
| C7 | C8 | H4 | 117.6° | 119.2° |
| C7 | N | C6 | 127.5° | 120.1° |
| C7 | N | H10 | 116.2° | 120.0° |
| N | C6 | C5 | 114.5° | 120.0° |
| N | C6 | O1 | 123.1° | 119.9° |
| C6 | N | H10 | 116.3° | 120.0° |
| C5 | C4 | C3 | 109.8° | 108.4° |
| C4 | C5 | C6 | 111.3° | 109.5° |
| C4 | C5 | C16 | 108.8° | 109.7° |
| C5 | C4 | H1 | 109.4° | 109.7° |
| C5 | C4 | H2 | 109.4° | 109.7° |
| C4 | C5 | H3 | 108.9° | 109.4° |
| C4 | C3 | O | 113.1° | 108.4° |
| C3 | C4 | H1 | 109.4° | 109.7° |
| C3 | C4 | H2 | 109.4° | 109.7° |
| C4 | C3 | H8 | 108.5° | 109.7° |
| C4 | C3 | H9 | 108.6° | 109.7° |
| C5 | C6 | O1 | 122.4° | 120.0° |
| C6 | C5 | C16 | 109.6° | 109.4° |
| C6 | C5 | H3 | 109.0° | 109.4° |
| C5 | C16 | C17 | 121.4° | 118.7° |
| C5 | C16 | C2 | 120.6° | 121.4° |
| C16 | C5 | H3 | 109.2° | 109.4° |
| C3 | O | C2 | 117.4° | 117.9° |
| O | C3 | H8 | 108.6° | 109.7° |
| O | C3 | H9 | 108.6° | 109.6° |
| C17 | C16 | C2 | 118.0° | 119.9° |
| C16 | C17 | C18 | 120.8° | 120.3° |
| C16 | C17 | H6 | 119.6° | 119.9° |
| C16 | C2 | O | 123.3° | 121.8° |
| C16 | C2 | C1 | 121.5° | 119.7° |
| C17 | C18 | CL1 | 118.7° | 120.0° |
| C17 | C18 | C | 120.1° | 119.9° |
| C18 | C17 | H6 | 119.6° | 119.8° |
| O | C2 | C1 | 115.1° | 118.5° |
| C2 | C1 | C | 119.3° | 120.2° |
| C2 | C1 | H7 | 120.4° | 119.9° |
| CL1 | C18 | C | 121.1° | 120.0° |
| C18 | C | C1 | 120.3° | 119.9° |
| C18 | C | CL | 121.1° | 120.1° |
| C1 | C | CL | 118.6° | 120.0° |
| C | C1 | H7 | 120.4° | 119.9° |
| H1 | C4 | H2 | 109.5° | 109.6° |
| H8 | C3 | H9 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C11 | C10 | H13 | 180.0° | 180.0° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C12 | C11 | C10 | C9 | 178.6° | 179.9° |
| C12 | C11 | C10 | C15 | 0.0° | 0.0° |
| C11 | C12 | C13 | C14 | 0.2° | 0.0° |
| C11 | C12 | C13 | H5 | 179.8° | 180.0° |
| C10 | C11 | C12 | C13 | 0.1° | 0.0° |
| C11 | C10 | C9 | C15 | 178.6° | 180.0° |
| C11 | C10 | C9 | N1 | 178.3° | 180.0° |
| C11 | C10 | C15 | C14 | 0.1° | 0.1° |
| C11 | C10 | C15 | C7 | 178.2° | 180.0° |
| C10 | C11 | C12 | H12 | 180.0° | 180.0° |
| C11 | C10 | C9 | H14 | 1.7° | 0.0° |
| C12 | C13 | C14 | H5 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.3° | 0.0° |
| C12 | C13 | C14 | H11 | 179.8° | 179.9° |
| C13 | C12 | C11 | H13 | 180.0° | 180.0° |
| C10 | C9 | N1 | H14 | 180.0° | 179.9° |
| C10 | C9 | N1 | C8 | 0.3° | 0.0° |
| C9 | C10 | C15 | C14 | 178.7° | 179.9° |
| C9 | C10 | C15 | C7 | 0.4° | 0.0° |
| C9 | C10 | C11 | H13 | 1.4° | 0.0° |
| N1 | C9 | C10 | C15 | 0.2° | 0.1° |
| C9 | N1 | C8 | C7 | 0.6° | 0.0° |
| C9 | N1 | C8 | H4 | 179.5° | 180.0° |
| C10 | C15 | C14 | C13 | 0.2° | 0.0° |
| C10 | C15 | C14 | C7 | 178.2° | 180.0° |
| C10 | C15 | C7 | C8 | 0.7° | 0.0° |
| C10 | C15 | C7 | N | 172.4° | 180.0° |
| C10 | C15 | C14 | H11 | 179.8° | 180.0° |
| C15 | C10 | C11 | H13 | 180.0° | 180.0° |
| C15 | C10 | C9 | H14 | 179.7° | 180.0° |
| C13 | C14 | C15 | H11 | 180.0° | 179.9° |
| C13 | C14 | C15 | C7 | 178.0° | 180.0° |
| C14 | C13 | C12 | H12 | 179.8° | 180.0° |
| N1 | C8 | C7 | C15 | 0.8° | 0.0° |
| N1 | C8 | C7 | H4 | 180.0° | 180.0° |
| N1 | C8 | C7 | N | 172.0° | 180.0° |
| C8 | N1 | C9 | H14 | 179.7° | 180.0° |
| C14 | C15 | C7 | C8 | 178.9° | 180.0° |
| C14 | C15 | C7 | N | 5.8° | 0.0° |
| C15 | C14 | C13 | H5 | 179.8° | 179.9° |
| C15 | C7 | C8 | N | 172.7° | 180.0° |
| C15 | C7 | N | C6 | 87.5° | 160.5° |
| C15 | C7 | C8 | H4 | 179.3° | 180.0° |
| C15 | C7 | N | H10 | 92.5° | 19.6° |
| C7 | C15 | C14 | H11 | 2.0° | 0.1° |
| C8 | C7 | N | C6 | 85.2° | 19.5° |
| C8 | C7 | N | H10 | 94.9° | 160.5° |
| C7 | N | C6 | H10 | 180.0° | 180.0° |
| C7 | N | C6 | C5 | 175.6° | 174.4° |
| C7 | N | C6 | O1 | 3.0° | 5.6° |
| N | C7 | C8 | H4 | 8.0° | 0.0° |
| N | C6 | C5 | C4 | 80.3° | 144.0° |
| N | C6 | C5 | O1 | 178.7° | 180.0° |
| N | C6 | C5 | C16 | 159.2° | 95.8° |
| N | C6 | C5 | H3 | 39.8° | 24.1° |
| C5 | C4 | C3 | H1 | 120.0° | 119.8° |
| C5 | C4 | C3 | H2 | 120.1° | 119.7° |
| C4 | C5 | C6 | C16 | 120.4° | 120.2° |
| C4 | C5 | C6 | H3 | 120.1° | 119.9° |
| C4 | C5 | C6 | O1 | 98.4° | 36.0° |
| C4 | C5 | C16 | H3 | 118.8° | 120.0° |
| C5 | C4 | C3 | O | 58.3° | 64.7° |
| C4 | C5 | C16 | C17 | 152.6° | 162.2° |
| C4 | C5 | C16 | C2 | 26.8° | 17.8° |
| C5 | C4 | H1 | H2 | 119.8° | 120.5° |
| C5 | C4 | C3 | H8 | 62.3° | 175.6° |
| C5 | C4 | C3 | H9 | 178.8° | 54.9° |
| C3 | C4 | C5 | C6 | 69.6° | 168.3° |
| C3 | C4 | C5 | C16 | 51.3° | 48.2° |
| C4 | C3 | O | H8 | 120.5° | 119.8° |
| C4 | C3 | O | H9 | 120.5° | 119.7° |
| C4 | C3 | O | C2 | 36.4° | 49.1° |
| C3 | C4 | H1 | H2 | 119.9° | 120.5° |
| C3 | C4 | C5 | H3 | 170.3° | 71.8° |
| C4 | C3 | H8 | H9 | 118.3° | 120.6° |
| C6 | C5 | C16 | H3 | 119.3° | 119.9° |
| C6 | C5 | C16 | C17 | 85.5° | 42.2° |
| C6 | C5 | C16 | C2 | 95.2° | 137.9° |
| C6 | C5 | C4 | H1 | 50.5° | 48.5° |
| C6 | C5 | C4 | H2 | 170.3° | 72.0° |
| C5 | C6 | N | H10 | 4.3° | 5.6° |
| O1 | C6 | C5 | C16 | 22.1° | 84.2° |
| O1 | C6 | C5 | H3 | 141.5° | 155.9° |
| O1 | C6 | N | H10 | 177.0° | 174.4° |
| C5 | C16 | C17 | C2 | 179.4° | 179.9° |
| C5 | C16 | C17 | C18 | 179.6° | 179.8° |
| C5 | C16 | C2 | O | 5.3° | 0.5° |
| C5 | C16 | C2 | C1 | 178.9° | 179.7° |
| C16 | C5 | C4 | H1 | 171.4° | 71.6° |
| C16 | C5 | C4 | H2 | 68.8° | 167.9° |
| C5 | C16 | C17 | H6 | 0.4° | 0.2° |
| C3 | O | C2 | C16 | 9.5° | 17.2° |
| C3 | O | C2 | C1 | 174.6° | 163.0° |
| O | C3 | C4 | H1 | 178.3° | 55.1° |
| O | C3 | C4 | H2 | 61.8° | 175.6° |
| O | C3 | H8 | H9 | 118.4° | 120.5° |
| C16 | C17 | C18 | H6 | 180.0° | 180.0° |
| C17 | C16 | C2 | O | 174.0° | 179.6° |
| C17 | C16 | C2 | C1 | 1.7° | 0.2° |
| C16 | C17 | C18 | CL1 | 178.2° | 179.9° |
| C16 | C17 | C18 | C | 0.2° | 0.1° |
| C17 | C16 | C5 | H3 | 33.8° | 77.7° |
| C2 | C16 | C17 | C18 | 1.1° | 0.1° |
| C16 | C2 | O | C1 | 176.0° | 179.8° |
| C16 | C2 | C1 | C | 1.4° | 0.2° |
| C2 | C16 | C5 | H3 | 145.5° | 102.2° |
| C2 | C16 | C17 | H6 | 178.9° | 179.9° |
| C16 | C2 | C1 | H7 | 178.6° | 179.9° |
| C17 | C18 | CL1 | C | 178.3° | 179.9° |
| C17 | C18 | C | C1 | 0.2° | 0.2° |
| C17 | C18 | C | CL | 179.2° | 179.9° |
| O | C2 | C1 | C | 174.7° | 179.6° |
| O | C2 | C1 | H7 | 5.3° | 0.3° |
| C2 | O | C3 | H8 | 84.1° | 168.9° |
| C2 | O | C3 | H9 | 156.9° | 70.5° |
| C2 | C1 | C | C18 | 0.4° | 0.1° |
| C2 | C1 | C | H7 | 180.0° | 180.0° |
| C2 | C1 | C | CL | 178.7° | 179.9° |
| CL1 | C18 | C | C1 | 178.5° | 179.9° |
| CL1 | C18 | C | CL | 2.5° | 0.0° |
| CL1 | C18 | C17 | H6 | 1.8° | 0.0° |
| C18 | C | C1 | CL | 179.1° | 179.9° |
| C | C18 | C17 | H6 | 179.8° | 179.9° |
| C18 | C | C1 | H7 | 179.6° | 179.9° |
| CL | C | C1 | H7 | 1.3° | 0.0° |
| H1 | C4 | C5 | H3 | 69.7° | 168.4° |
| H1 | C4 | C3 | H8 | 57.8° | 64.7° |
| H1 | C4 | C3 | H9 | 61.2° | 174.7° |
| H2 | C4 | C5 | H3 | 50.2° | 47.9° |
| H2 | C4 | C3 | H8 | 177.7° | 55.8° |
| H2 | C4 | C3 | H9 | 58.8° | 64.8° |
| H5 | C13 | C14 | H11 | 0.2° | 0.0° |
| H5 | C13 | C12 | H12 | 0.2° | 0.1° |
| H12 | C12 | C11 | H13 | 0.0° | 0.0° |
