QHI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C13 | doub | 1.36Å | 1.37Å | Aromatic |
| C12 | C11 | sing | 1.40Å | 1.42Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.40Å | 1.42Å | Aromatic |
| C10 | N1 | sing | 1.31Å | 1.32Å | Aromatic |
| C11 | C16 | sing | 1.42Å | 1.42Å | Aromatic |
| C14 | C15 | doub | 1.36Å | 1.37Å | Aromatic |
| N1 | C9 | doub | 1.33Å | 1.34Å | Aromatic |
| C16 | C15 | sing | 1.40Å | 1.42Å | Aromatic |
| C16 | C8 | doub | 1.41Å | 1.43Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | N | sing | 1.40Å | 1.41Å | |
| N | C7 | sing | 1.35Å | 1.35Å | |
| C5 | C6 | sing | 1.53Å | 1.54Å | |
| C5 | C4 | sing | 1.53Å | 1.51Å | |
| C7 | C6 | sing | 1.51Å | 1.53Å | |
| C7 | O1 | doub | 1.21Å | 1.23Å | |
| C6 | C17 | sing | 1.51Å | 1.51Å | |
| C4 | O | sing | 1.43Å | 1.45Å | |
| C17 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | C | sing | 1.38Å | 1.38Å | Aromatic |
| O | C3 | sing | 1.36Å | 1.37Å | |
| C3 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C | CL | sing | 1.74Å | 1.74Å | |
| C | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | CL1 | 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 | |
| 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 | |
| C1 | H9 | sing | 1.08Å | 1.08Å | |
| C18 | H10 | sing | 1.08Å | 1.08Å | |
| N | H11 | sing | 0.97Å | 1.00Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | 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) |
| C13 | C12 | C11 | 120.6° | 119.5° |
| C12 | C13 | C14 | 120.6° | 121.1° |
| C12 | C13 | H7 | 119.7° | 119.5° |
| C13 | C12 | H13 | 119.7° | 120.3° |
| C12 | C11 | C10 | 123.2° | 122.0° |
| C12 | C11 | C16 | 119.2° | 119.3° |
| C11 | C12 | H13 | 119.7° | 120.2° |
| C13 | C14 | C15 | 120.6° | 120.9° |
| C14 | C13 | H7 | 119.7° | 119.4° |
| C13 | C14 | H12 | 119.7° | 119.6° |
| C11 | C10 | N1 | 124.3° | 120.2° |
| C10 | C11 | C16 | 117.6° | 118.7° |
| C11 | C10 | H6 | 117.9° | 119.9° |
| C10 | N1 | C9 | 117.5° | 122.9° |
| N1 | C10 | H6 | 117.8° | 119.9° |
| C11 | C16 | C15 | 118.1° | 119.6° |
| C11 | C16 | C8 | 118.1° | 118.2° |
| C14 | C15 | C16 | 121.0° | 119.5° |
| C14 | C15 | H8 | 119.5° | 120.2° |
| C15 | C14 | H12 | 119.7° | 119.5° |
| N1 | C9 | C8 | 125.0° | 121.6° |
| N1 | C9 | H14 | 117.5° | 119.2° |
| C15 | C16 | C8 | 123.8° | 122.2° |
| C16 | C15 | H8 | 119.5° | 120.3° |
| C16 | C8 | C9 | 117.4° | 118.4° |
| C16 | C8 | N | 118.7° | 120.8° |
| C9 | C8 | N | 123.4° | 120.8° |
| C8 | C9 | H14 | 117.5° | 119.2° |
| C8 | N | C7 | 128.2° | 119.9° |
| C8 | N | H11 | 115.9° | 120.1° |
| N | C7 | C6 | 114.5° | 120.0° |
| N | C7 | O1 | 123.3° | 120.0° |
| C7 | N | H11 | 115.9° | 120.0° |
| C6 | C5 | C4 | 110.3° | 108.3° |
| C5 | C6 | C7 | 112.3° | 109.4° |
| C5 | C6 | C17 | 109.1° | 109.7° |
| C6 | C5 | H3 | 109.3° | 109.6° |
| C6 | C5 | H4 | 109.2° | 109.7° |
| C5 | C6 | H5 | 108.5° | 109.4° |
| C5 | C4 | O | 113.6° | 108.4° |
| C5 | C4 | H1 | 108.5° | 109.7° |
| C5 | C4 | H2 | 108.4° | 109.7° |
| C4 | C5 | H3 | 109.3° | 109.7° |
| C4 | C5 | H4 | 109.3° | 109.7° |
| C6 | C7 | O1 | 122.2° | 120.0° |
| C7 | C6 | C17 | 109.5° | 109.5° |
| C7 | C6 | H5 | 108.6° | 109.4° |
| C6 | C17 | C18 | 121.2° | 118.7° |
| C6 | C17 | C3 | 120.1° | 121.4° |
| C17 | C6 | H5 | 108.8° | 109.4° |
| C4 | O | C3 | 119.2° | 117.9° |
| O | C4 | H1 | 108.4° | 109.7° |
| O | C4 | H2 | 108.5° | 109.6° |
| C18 | C17 | C3 | 118.7° | 119.9° |
| C17 | C18 | C | 120.0° | 120.3° |
| C17 | C18 | H10 | 120.0° | 119.9° |
| C17 | C3 | O | 123.1° | 121.8° |
| C17 | C3 | C2 | 119.8° | 119.7° |
| C18 | C | CL | 119.1° | 120.0° |
| C18 | C | C1 | 121.8° | 120.0° |
| C | C18 | H10 | 120.0° | 119.8° |
| O | C3 | C2 | 117.1° | 118.5° |
| C3 | C2 | C1 | 121.3° | 120.3° |
| C3 | C2 | CL1 | 119.7° | 119.9° |
| CL | C | C1 | 119.1° | 120.0° |
| C | C1 | C2 | 118.4° | 119.9° |
| C | C1 | H9 | 120.8° | 120.1° |
| C1 | C2 | CL1 | 118.8° | 119.9° |
| C2 | C1 | H9 | 120.8° | 120.1° |
| H1 | C4 | H2 | 109.4° | 109.7° |
| H3 | C5 | H4 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C12 | C11 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | H7 | 180.0° | 179.8° |
| C13 | C12 | C11 | C10 | 179.7° | 180.0° |
| C13 | C12 | C11 | C16 | 0.4° | 0.0° |
| C12 | C13 | C14 | C15 | 0.6° | 0.1° |
| C12 | C13 | C14 | H12 | 179.4° | 179.9° |
| C11 | C12 | C13 | C14 | 0.5° | 0.1° |
| C12 | C11 | C10 | C16 | 179.3° | 180.0° |
| C12 | C11 | C10 | N1 | 179.1° | 180.0° |
| C12 | C11 | C16 | C15 | 1.3° | 0.0° |
| C12 | C11 | C16 | C8 | 177.5° | 180.0° |
| C12 | C11 | C10 | H6 | 0.9° | 0.0° |
| C11 | C12 | C13 | H7 | 179.5° | 179.9° |
| C13 | C14 | C15 | H12 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.3° | 0.0° |
| C13 | C14 | C15 | H8 | 179.7° | 180.0° |
| C14 | C13 | C12 | H13 | 179.4° | 180.0° |
| C11 | C10 | N1 | H6 | 180.0° | 180.0° |
| C11 | C10 | N1 | C9 | 0.5° | 0.0° |
| C10 | C11 | C16 | C15 | 179.4° | 180.0° |
| C10 | C11 | C16 | C8 | 1.8° | 0.0° |
| C10 | C11 | C12 | H13 | 0.3° | 0.0° |
| N1 | C10 | C11 | C16 | 0.2° | 0.0° |
| C10 | N1 | C9 | C8 | 0.6° | 0.0° |
| C10 | N1 | C9 | H14 | 179.4° | 180.0° |
| C11 | C16 | C15 | C14 | 1.2° | 0.0° |
| C11 | C16 | C15 | C8 | 178.7° | 180.0° |
| C11 | C16 | C8 | C9 | 2.7° | 0.0° |
| C11 | C16 | C8 | N | 169.2° | 180.0° |
| C16 | C11 | C10 | H6 | 179.9° | 180.0° |
| C11 | C16 | C15 | H8 | 178.8° | 180.0° |
| C16 | C11 | C12 | H13 | 179.6° | 180.0° |
| C14 | C15 | C16 | H8 | 180.0° | 180.0° |
| C14 | C15 | C16 | C8 | 177.5° | 180.0° |
| C15 | C14 | C13 | H7 | 179.3° | 179.9° |
| N1 | C9 | C8 | C16 | 2.2° | 0.0° |
| N1 | C9 | C8 | H14 | 180.0° | 180.0° |
| N1 | C9 | C8 | N | 169.2° | 180.0° |
| C9 | N1 | C10 | H6 | 179.5° | 180.0° |
| C15 | C16 | C8 | C9 | 178.6° | 180.0° |
| C15 | C16 | C8 | N | 9.6° | 0.0° |
| C16 | C15 | C14 | H12 | 179.7° | 180.0° |
| C16 | C8 | C9 | N | 171.4° | 180.0° |
| C16 | C8 | N | C7 | 83.6° | 160.5° |
| C8 | C16 | C15 | H8 | 2.5° | 0.0° |
| C16 | C8 | N | H11 | 96.4° | 19.6° |
| C16 | C8 | C9 | H14 | 177.8° | 180.0° |
| C9 | C8 | N | C7 | 87.7° | 19.5° |
| C9 | C8 | N | H11 | 92.3° | 160.4° |
| C8 | N | C7 | H11 | 180.0° | 180.0° |
| C8 | N | C7 | C6 | 178.2° | 174.4° |
| C8 | N | C7 | O1 | 1.8° | 5.6° |
| N | C8 | C9 | H14 | 10.8° | 0.0° |
| N | C7 | C6 | C5 | 85.6° | 144.0° |
| N | C7 | C6 | O1 | 180.0° | 180.0° |
| N | C7 | C6 | C17 | 153.0° | 95.8° |
| N | C7 | C6 | H5 | 34.3° | 24.1° |
| C6 | C5 | C4 | H3 | 120.1° | 119.6° |
| C6 | C5 | C4 | H4 | 120.1° | 119.7° |
| C5 | C6 | C7 | C17 | 121.4° | 120.2° |
| C5 | C6 | C7 | H5 | 119.9° | 119.9° |
| C5 | C6 | C7 | O1 | 94.4° | 36.0° |
| C5 | C6 | C17 | H5 | 118.2° | 120.0° |
| C6 | C5 | C4 | O | 54.2° | 64.7° |
| C5 | C6 | C17 | C18 | 151.8° | 162.2° |
| C5 | C6 | C17 | C3 | 26.9° | 17.8° |
| C6 | C5 | C4 | H1 | 66.4° | 175.6° |
| C6 | C5 | C4 | H2 | 174.8° | 55.0° |
| C6 | C5 | H3 | H4 | 119.6° | 120.6° |
| C4 | C5 | C6 | C7 | 69.7° | 168.3° |
| C4 | C5 | C6 | C17 | 52.0° | 48.2° |
| C5 | C4 | O | H1 | 120.6° | 119.7° |
| C5 | C4 | O | H2 | 120.6° | 119.7° |
| C5 | C4 | O | C3 | 27.9° | 49.0° |
| C5 | C4 | H1 | H2 | 118.1° | 120.6° |
| C4 | C5 | H3 | H4 | 119.6° | 120.7° |
| C4 | C5 | C6 | H5 | 170.4° | 71.8° |
| C7 | C6 | C17 | H5 | 118.5° | 119.9° |
| C7 | C6 | C17 | C18 | 84.9° | 42.1° |
| C7 | C6 | C17 | C3 | 96.4° | 137.9° |
| C7 | C6 | C5 | H3 | 50.5° | 72.0° |
| C7 | C6 | C5 | H4 | 170.2° | 48.6° |
| C6 | C7 | N | H11 | 1.8° | 5.6° |
| O1 | C7 | C6 | C17 | 27.0° | 84.2° |
| O1 | C7 | C6 | H5 | 145.7° | 155.9° |
| O1 | C7 | N | H11 | 178.2° | 174.4° |
| C6 | C17 | C18 | C3 | 178.7° | 180.0° |
| C6 | C17 | C18 | C | 179.8° | 179.9° |
| C6 | C17 | C3 | O | 0.5° | 0.3° |
| C6 | C17 | C3 | C2 | 179.0° | 179.8° |
| C17 | C6 | C5 | H3 | 172.2° | 167.9° |
| C17 | C6 | C5 | H4 | 68.1° | 71.4° |
| C6 | C17 | C18 | H10 | 0.2° | 0.1° |
| C4 | O | C3 | C17 | 0.2° | 16.9° |
| C4 | O | C3 | C2 | 178.8° | 163.1° |
| O | C4 | H1 | H2 | 118.1° | 120.5° |
| O | C4 | C5 | H3 | 174.3° | 175.7° |
| O | C4 | C5 | H4 | 65.9° | 55.0° |
| C17 | C18 | C | H10 | 180.0° | 179.9° |
| C18 | C17 | C3 | O | 178.2° | 179.7° |
| C18 | C17 | C3 | C2 | 0.3° | 0.2° |
| C17 | C18 | C | CL | 178.4° | 180.0° |
| C17 | C18 | C | C1 | 0.7° | 0.0° |
| C18 | C17 | C6 | H5 | 33.6° | 77.8° |
| C3 | C17 | C18 | C | 1.1° | 0.2° |
| C17 | C3 | O | C2 | 178.6° | 180.0° |
| C17 | C3 | C2 | C1 | 1.0° | 0.2° |
| C17 | C3 | C2 | CL1 | 174.1° | 179.8° |
| C3 | C17 | C6 | H5 | 145.0° | 102.3° |
| C3 | C17 | C18 | H10 | 178.9° | 179.9° |
| C18 | C | CL | C1 | 179.1° | 180.0° |
| C18 | C | C1 | C2 | 0.6° | 0.1° |
| C18 | C | C1 | H9 | 179.4° | 179.9° |
| O | C3 | C2 | C1 | 179.6° | 179.8° |
| O | C3 | C2 | CL1 | 4.5° | 0.2° |
| C3 | O | C4 | H1 | 92.7° | 168.8° |
| C3 | O | C4 | H2 | 148.5° | 70.7° |
| C3 | C2 | C1 | C | 1.4° | 0.0° |
| C3 | C2 | C1 | CL1 | 175.2° | 180.0° |
| C3 | C2 | C1 | H9 | 178.6° | 180.0° |
| CL | C | C1 | C2 | 179.7° | 179.9° |
| CL | C | C1 | H9 | 0.3° | 0.1° |
| CL | C | C18 | H10 | 1.6° | 0.1° |
| C | C1 | C2 | H9 | 180.0° | 180.0° |
| C | C1 | C2 | CL1 | 173.7° | 180.0° |
| C1 | C | C18 | H10 | 179.3° | 179.9° |
| CL1 | C2 | C1 | H9 | 6.3° | 0.1° |
| H1 | C4 | C5 | H3 | 53.7° | 55.9° |
| H1 | C4 | C5 | H4 | 173.5° | 64.8° |
| H2 | C4 | C5 | H3 | 65.1° | 64.6° |
| H2 | C4 | C5 | H4 | 54.7° | 174.7° |
| H3 | C5 | C6 | H5 | 69.5° | 47.9° |
| H4 | C5 | C6 | H5 | 50.3° | 168.5° |
| H7 | C13 | C14 | H12 | 0.6° | 0.1° |
| H7 | C13 | C12 | H13 | 0.6° | 0.1° |
| H8 | C15 | C14 | H12 | 0.3° | 0.0° |
