QC3
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 |
| C15 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.40Å | 1.42Å | Aromatic |
| C12 | N1 | sing | 1.31Å | 1.33Å | Aromatic |
| C13 | C18 | sing | 1.42Å | 1.43Å | Aromatic |
| N1 | 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 | 1.39Å | Aromatic |
| C8 | N | sing | 1.47Å | 1.47Å | |
| C8 | C7 | sing | 1.54Å | 1.52Å | |
| C10 | N | sing | 1.40Å | 1.43Å | |
| N | C9 | sing | 1.35Å | 1.37Å | |
| C7 | C6 | sing | 1.55Å | 1.54Å | |
| C9 | C6 | sing | 1.51Å | 1.52Å | |
| C9 | O | doub | 1.21Å | 1.22Å | |
| C6 | C4 | sing | 1.51Å | 1.52Å | |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C | CL | sing | 1.74Å | 1.74Å | |
| C | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| C17 | H8 | sing | 1.08Å | 1.08Å | |
| C3 | H9 | sing | 1.08Å | 1.08Å | |
| C2 | H10 | sing | 1.08Å | 1.08Å | |
| C1 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| C11 | H15 | 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 | H7 | 119.7° | 119.5° |
| C15 | C14 | H13 | 119.7° | 120.2° |
| C14 | C13 | C12 | 123.2° | 122.0° |
| C14 | C13 | C18 | 119.1° | 119.3° |
| C13 | C14 | H13 | 119.7° | 120.3° |
| C15 | C16 | C17 | 120.6° | 121.0° |
| C16 | C15 | H7 | 119.7° | 119.5° |
| C15 | C16 | H12 | 119.6° | 119.5° |
| C13 | C12 | N1 | 124.1° | 120.2° |
| C12 | C13 | C18 | 117.7° | 118.7° |
| C13 | C12 | H14 | 117.9° | 119.9° |
| C12 | N1 | C11 | 117.5° | 122.8° |
| N1 | C12 | H14 | 118.0° | 119.9° |
| C13 | C18 | C17 | 118.0° | 119.6° |
| C13 | C18 | C10 | 117.9° | 118.2° |
| N1 | C11 | C10 | 124.9° | 121.6° |
| N1 | C11 | H15 | 117.5° | 119.2° |
| C16 | C17 | C18 | 121.0° | 119.6° |
| C16 | C17 | H8 | 119.5° | 120.3° |
| C17 | C16 | H12 | 119.7° | 119.5° |
| C17 | C18 | C10 | 124.1° | 122.3° |
| C18 | C17 | H8 | 119.5° | 120.2° |
| C18 | C10 | C11 | 117.8° | 118.4° |
| C18 | C10 | N | 120.8° | 120.8° |
| C11 | C10 | N | 121.2° | 120.8° |
| C10 | C11 | H15 | 117.5° | 119.2° |
| N | C8 | C7 | 102.8° | 105.5° |
| C8 | N | C10 | 121.9° | 124.4° |
| C8 | N | C9 | 113.0° | 111.3° |
| N | C8 | H5 | 111.1° | 110.2° |
| N | C8 | H6 | 111.1° | 110.3° |
| C8 | C7 | C6 | 103.3° | 101.8° |
| C8 | C7 | H3 | 111.0° | 111.0° |
| C8 | C7 | H4 | 111.0° | 111.0° |
| C7 | C8 | H5 | 111.1° | 110.1° |
| C7 | C8 | H6 | 111.1° | 110.4° |
| C10 | N | C9 | 125.1° | 124.3° |
| N | C9 | C6 | 107.4° | 110.0° |
| N | C9 | O | 125.6° | 125.1° |
| C7 | C6 | C9 | 102.2° | 104.3° |
| C7 | C6 | C4 | 114.3° | 110.5° |
| C7 | C6 | H2 | 109.2° | 110.5° |
| C6 | C7 | H3 | 111.0° | 111.0° |
| C6 | C7 | H4 | 111.0° | 111.0° |
| C6 | C9 | O | 126.9° | 124.9° |
| C9 | C6 | C4 | 111.8° | 110.5° |
| C9 | C6 | H2 | 109.5° | 110.5° |
| C6 | C4 | C5 | 120.1° | 120.0° |
| C6 | C4 | C3 | 120.8° | 120.0° |
| C4 | C6 | H2 | 109.5° | 110.4° |
| C5 | C4 | C3 | 119.0° | 120.0° |
| C4 | C5 | C | 119.6° | 120.0° |
| C4 | C5 | H1 | 120.2° | 120.0° |
| C4 | C3 | C2 | 120.7° | 120.0° |
| C4 | C3 | H9 | 119.6° | 120.0° |
| C5 | C | CL | 118.9° | 120.0° |
| C5 | C | C1 | 121.8° | 120.0° |
| C | C5 | H1 | 120.2° | 120.0° |
| C3 | C2 | C1 | 120.2° | 120.0° |
| C2 | C3 | H9 | 119.7° | 120.0° |
| C3 | C2 | H10 | 119.9° | 120.0° |
| CL | C | C1 | 119.2° | 120.0° |
| C | C1 | C2 | 118.7° | 120.0° |
| C | C1 | H11 | 120.7° | 120.0° |
| C1 | C2 | H10 | 119.9° | 120.0° |
| C2 | C1 | H11 | 120.7° | 120.0° |
| H3 | C7 | H4 | 109.5° | 110.8° |
| H5 | C8 | H6 | 109.5° | 110.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C14 | C13 | H13 | 180.0° | 179.9° |
| C14 | C15 | C16 | H7 | 180.0° | 179.9° |
| C15 | C14 | C13 | C12 | 178.7° | 179.9° |
| C15 | C14 | C13 | C18 | 0.3° | 0.0° |
| C14 | C15 | C16 | C17 | 0.5° | 0.1° |
| C14 | C15 | C16 | H12 | 179.5° | 180.0° |
| C13 | C14 | C15 | C16 | 0.3° | 0.1° |
| C14 | C13 | C12 | C18 | 178.4° | 179.9° |
| C14 | C13 | C12 | N1 | 177.9° | 180.0° |
| C14 | C13 | C18 | C17 | 0.7° | 0.0° |
| C14 | C13 | C18 | C10 | 177.1° | 180.0° |
| C13 | C14 | C15 | H7 | 179.7° | 180.0° |
| C14 | C13 | C12 | H14 | 2.1° | 0.1° |
| C15 | C16 | C17 | H12 | 180.0° | 179.8° |
| C15 | C16 | C17 | C18 | 0.1° | 0.1° |
| C15 | C16 | C17 | H8 | 179.9° | 180.0° |
| C16 | C15 | C14 | H13 | 179.7° | 180.0° |
| C13 | C12 | N1 | H14 | 180.0° | 179.9° |
| C13 | C12 | N1 | C11 | 0.3° | 0.1° |
| C12 | C13 | C18 | C17 | 179.2° | 179.9° |
| C12 | C13 | C18 | C10 | 1.4° | 0.1° |
| C12 | C13 | C14 | H13 | 1.3° | 0.0° |
| N1 | C12 | C13 | C18 | 0.5° | 0.1° |
| C12 | N1 | C11 | C10 | 0.2° | 0.0° |
| C12 | N1 | C11 | H15 | 179.8° | 180.0° |
| C13 | C18 | C17 | C16 | 0.5° | 0.0° |
| C13 | C18 | C17 | C10 | 177.6° | 180.0° |
| C13 | C18 | C10 | C11 | 1.5° | 0.0° |
| C13 | C18 | C10 | N | 173.5° | 180.0° |
| C13 | C18 | C17 | H8 | 179.5° | 179.9° |
| C18 | C13 | C14 | H13 | 179.7° | 179.9° |
| C18 | C13 | C12 | H14 | 179.5° | 180.0° |
| N1 | C11 | C10 | C18 | 0.7° | 0.0° |
| N1 | C11 | C10 | H15 | 180.0° | 180.0° |
| N1 | C11 | C10 | N | 174.2° | 180.0° |
| C11 | N1 | C12 | H14 | 179.7° | 180.0° |
| C16 | C17 | C18 | H8 | 180.0° | 179.9° |
| C16 | C17 | C18 | C10 | 177.1° | 180.0° |
| C17 | C16 | C15 | H7 | 179.5° | 179.9° |
| C17 | C18 | C10 | C11 | 179.1° | 180.0° |
| C17 | C18 | C10 | N | 4.2° | 0.0° |
| C18 | C17 | C16 | H12 | 179.9° | 179.9° |
| C18 | C10 | C11 | N | 174.9° | 180.0° |
| C18 | C10 | N | C8 | 92.0° | 90.0° |
| C18 | C10 | N | C9 | 87.2° | 90.1° |
| C10 | C18 | C17 | H8 | 2.9° | 0.1° |
| C18 | C10 | C11 | H15 | 179.3° | 180.0° |
| C11 | C10 | N | C8 | 93.2° | 89.9° |
| C11 | C10 | N | C9 | 87.6° | 89.9° |
| N | C8 | C7 | H5 | 118.9° | 118.9° |
| N | C8 | C7 | H6 | 118.9° | 119.1° |
| C8 | N | C10 | C9 | 179.2° | 179.8° |
| N | C8 | C7 | C6 | 30.2° | 25.5° |
| C8 | N | C9 | C6 | 4.6° | 0.6° |
| C8 | N | C9 | O | 175.1° | 179.5° |
| N | C8 | C7 | H3 | 149.2° | 92.7° |
| N | C8 | C7 | H4 | 88.8° | 143.6° |
| N | C8 | H5 | H6 | 123.1° | 122.0° |
| C7 | C8 | N | C10 | 164.0° | 162.9° |
| C7 | C8 | N | C9 | 16.7° | 17.2° |
| C8 | C7 | C6 | H3 | 119.0° | 118.2° |
| C8 | C7 | C6 | H4 | 119.0° | 118.1° |
| C8 | C7 | C6 | C9 | 32.8° | 24.8° |
| C8 | C7 | C6 | C4 | 153.8° | 143.5° |
| C8 | C7 | C6 | H2 | 83.1° | 94.0° |
| C8 | C7 | H3 | H4 | 122.9° | 123.8° |
| C7 | C8 | H5 | H6 | 123.1° | 122.1° |
| C10 | N | C9 | C6 | 174.7° | 179.5° |
| C10 | N | C9 | O | 5.7° | 0.4° |
| C10 | N | C8 | H5 | 77.0° | 44.1° |
| C10 | N | C8 | H6 | 45.1° | 77.9° |
| N | C10 | C11 | H15 | 5.8° | 0.0° |
| N | C9 | C6 | C7 | 23.5° | 16.1° |
| N | C9 | C6 | O | 179.6° | 179.9° |
| N | C9 | C6 | C4 | 146.2° | 134.8° |
| N | C9 | C6 | H2 | 92.2° | 102.7° |
| C9 | N | C8 | H5 | 102.2° | 136.0° |
| C9 | N | C8 | H6 | 135.6° | 102.0° |
| C7 | C6 | C9 | C4 | 122.7° | 118.7° |
| C7 | C6 | C9 | H2 | 115.7° | 118.8° |
| C7 | C6 | C9 | O | 156.1° | 163.8° |
| C7 | C6 | C4 | H2 | 122.9° | 122.6° |
| C7 | C6 | C4 | C5 | 38.4° | 121.8° |
| C7 | C6 | C4 | C3 | 144.3° | 58.4° |
| C6 | C7 | H3 | H4 | 122.9° | 123.8° |
| C6 | C7 | C8 | H5 | 88.7° | 144.4° |
| C6 | C7 | C8 | H6 | 149.1° | 93.6° |
| C9 | C6 | C4 | H2 | 121.6° | 122.5° |
| C9 | C6 | C4 | C5 | 77.1° | 123.3° |
| C9 | C6 | C4 | C3 | 100.1° | 56.5° |
| C9 | C6 | C7 | H3 | 151.8° | 93.4° |
| C9 | C6 | C7 | H4 | 86.2° | 142.9° |
| O | C9 | C6 | C4 | 33.4° | 45.1° |
| O | C9 | C6 | H2 | 88.2° | 77.4° |
| C6 | C4 | C5 | C3 | 177.3° | 179.7° |
| C6 | C4 | C5 | C | 174.6° | 179.7° |
| C6 | C4 | C3 | C2 | 176.3° | 179.7° |
| C6 | C4 | C5 | H1 | 5.4° | 0.2° |
| C4 | C6 | C7 | H3 | 87.2° | 25.3° |
| C4 | C6 | C7 | H4 | 34.8° | 98.4° |
| C6 | C4 | C3 | H9 | 3.8° | 0.3° |
| C4 | C5 | C | H1 | 180.0° | 179.9° |
| C5 | C4 | C3 | C2 | 1.0° | 0.0° |
| C4 | C5 | C | CL | 173.3° | 179.9° |
| C4 | C5 | C | C1 | 2.8° | 0.1° |
| C5 | C4 | C6 | H2 | 161.4° | 0.7° |
| C5 | C4 | C3 | H9 | 179.0° | 180.0° |
| C3 | C4 | C5 | C | 2.7° | 0.0° |
| C4 | C3 | C2 | H9 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.6° | 0.0° |
| C3 | C4 | C5 | H1 | 177.3° | 180.0° |
| C3 | C4 | C6 | H2 | 21.4° | 179.0° |
| C4 | C3 | C2 | H10 | 179.4° | 180.0° |
| C5 | C | CL | C1 | 176.2° | 180.0° |
| C5 | C | C1 | C2 | 1.2° | 0.1° |
| C5 | C | C1 | H11 | 178.8° | 180.0° |
| C3 | C2 | C1 | C | 0.5° | 0.1° |
| C3 | C2 | C1 | H10 | 180.0° | 180.0° |
| C3 | C2 | C1 | H11 | 179.5° | 180.0° |
| CL | C | C1 | C2 | 174.9° | 179.9° |
| CL | C | C5 | H1 | 6.7° | 0.0° |
| CL | C | C1 | H11 | 5.1° | 0.0° |
| C | C1 | C2 | H11 | 180.0° | 180.0° |
| C1 | C | C5 | H1 | 177.2° | 180.0° |
| C | C1 | C2 | H10 | 179.5° | 180.0° |
| C1 | C2 | C3 | H9 | 179.4° | 180.0° |
| H2 | C6 | C7 | H3 | 35.9° | 147.8° |
| H2 | C6 | C7 | H4 | 157.9° | 24.1° |
| H3 | C7 | C8 | H5 | 30.3° | 26.2° |
| H3 | C7 | C8 | H6 | 91.9° | 148.2° |
| H4 | C7 | C8 | H5 | 152.3° | 97.5° |
| H4 | C7 | C8 | H6 | 30.1° | 24.5° |
| H7 | C15 | C16 | H12 | 0.5° | 0.1° |
| H7 | C15 | C14 | H13 | 0.3° | 0.1° |
| H8 | C17 | C16 | H12 | 0.1° | 0.2° |
| H9 | C3 | C2 | H10 | 0.6° | 0.0° |
| H10 | C2 | C1 | H11 | 0.6° | 0.0° |
