QT3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C16 | doub | 1.36Å | 1.37Å | Aromatic |
| C15 | C14 | sing | 1.40Å | 1.42Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.40Å | 1.42Å | Aromatic |
| C13 | N2 | sing | 1.31Å | 1.32Å | Aromatic |
| C14 | C19 | sing | 1.42Å | 1.42Å | Aromatic |
| N2 | C12 | doub | 1.32Å | 1.34Å | Aromatic |
| C17 | C18 | doub | 1.36Å | 1.37Å | Aromatic |
| C19 | C18 | sing | 1.40Å | 1.42Å | Aromatic |
| C19 | C11 | doub | 1.41Å | 1.43Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | N1 | sing | 1.40Å | 1.41Å | |
| C | N | sing | 1.47Å | 1.46Å | |
| N1 | C10 | sing | 1.35Å | 1.35Å | |
| N | C9 | sing | 1.47Å | 1.47Å | |
| N | C1 | sing | 1.47Å | 1.47Å | |
| C10 | C9 | sing | 1.51Å | 1.54Å | |
| C10 | O | doub | 1.21Å | 1.23Å | |
| C9 | C8 | sing | 1.51Å | 1.52Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C8 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.51Å | 1.51Å | |
| C3 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | CL | sing | 1.74Å | 1.74Å | |
| C6 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | 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 | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| C17 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.08Å | 1.08Å | |
| C16 | H18 | sing | 1.08Å | 1.08Å | |
| C12 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C15 | C14 | 120.5° | 119.5° |
| C15 | C16 | C17 | 120.6° | 121.1° |
| C16 | C15 | H6 | 119.7° | 120.3° |
| C15 | C16 | H18 | 119.7° | 119.4° |
| C15 | C14 | C13 | 123.1° | 122.0° |
| C15 | C14 | C19 | 119.2° | 119.3° |
| C14 | C15 | H6 | 119.7° | 120.3° |
| C16 | C17 | C18 | 120.7° | 121.0° |
| C16 | C17 | H7 | 119.6° | 119.5° |
| C17 | C16 | H18 | 119.7° | 119.4° |
| C14 | C13 | N2 | 124.2° | 120.2° |
| C13 | C14 | C19 | 117.7° | 118.7° |
| C14 | C13 | H5 | 117.9° | 119.9° |
| C13 | N2 | C12 | 117.6° | 122.9° |
| N2 | C13 | H5 | 117.9° | 119.9° |
| C14 | C19 | C18 | 118.1° | 119.6° |
| C14 | C19 | C11 | 118.1° | 118.2° |
| N2 | C12 | C11 | 125.1° | 121.6° |
| N2 | C12 | H19 | 117.4° | 119.2° |
| C17 | C18 | C19 | 120.9° | 119.5° |
| C18 | C17 | H7 | 119.7° | 119.5° |
| C17 | C18 | H17 | 119.5° | 120.3° |
| C18 | C19 | C11 | 123.9° | 122.2° |
| C19 | C18 | H17 | 119.5° | 120.3° |
| C19 | C11 | C12 | 117.3° | 118.4° |
| C19 | C11 | N1 | 118.7° | 120.8° |
| C12 | C11 | N1 | 123.8° | 120.8° |
| C11 | C12 | H19 | 117.4° | 119.1° |
| C11 | N1 | C10 | 127.9° | 120.0° |
| C11 | N1 | H1 | 116.1° | 120.1° |
| C | N | C9 | 115.5° | 111.0° |
| C | N | C1 | 111.8° | 111.1° |
| N | C | H14 | 109.5° | 109.5° |
| N | C | H15 | 109.5° | 109.5° |
| N | C | H16 | 109.4° | 109.4° |
| N1 | C10 | C9 | 115.7° | 120.0° |
| N1 | C10 | O | 123.6° | 120.0° |
| C10 | N1 | H1 | 116.1° | 120.0° |
| C9 | N | C1 | 111.3° | 110.3° |
| N | C9 | C10 | 112.8° | 109.3° |
| N | C9 | C8 | 108.3° | 110.5° |
| N | C9 | H8 | 109.5° | 109.2° |
| N | C1 | C2 | 112.3° | 108.4° |
| N | C1 | H11 | 108.8° | 109.5° |
| N | C1 | H12 | 108.8° | 110.0° |
| C9 | C10 | O | 120.8° | 120.0° |
| C10 | C9 | C8 | 108.6° | 109.3° |
| C10 | C9 | H8 | 108.6° | 109.3° |
| C9 | C8 | C7 | 119.5° | 118.4° |
| C9 | C8 | C3 | 120.5° | 121.9° |
| C8 | C9 | H8 | 108.9° | 109.3° |
| C1 | C2 | C3 | 113.4° | 110.0° |
| C1 | C2 | H9 | 108.5° | 109.3° |
| C1 | C2 | H10 | 108.5° | 109.3° |
| C2 | C1 | H11 | 108.7° | 109.7° |
| C2 | C1 | H12 | 108.7° | 109.6° |
| C7 | C8 | C3 | 119.9° | 119.7° |
| C8 | C7 | C6 | 119.5° | 120.4° |
| C8 | C7 | H4 | 120.3° | 119.8° |
| C8 | C3 | C2 | 121.7° | 121.6° |
| C8 | C3 | C4 | 118.8° | 119.9° |
| C7 | C6 | CL | 119.0° | 120.1° |
| C7 | C6 | C5 | 121.5° | 119.8° |
| C6 | C7 | H4 | 120.2° | 119.8° |
| C2 | C3 | C4 | 119.4° | 118.5° |
| C3 | C2 | H9 | 108.5° | 109.4° |
| C3 | C2 | H10 | 108.5° | 109.4° |
| C3 | C4 | C5 | 121.2° | 120.4° |
| C3 | C4 | H2 | 119.4° | 119.8° |
| CL | C6 | C5 | 119.5° | 120.1° |
| C6 | C5 | C4 | 119.0° | 119.8° |
| C6 | C5 | H3 | 120.5° | 120.1° |
| C5 | C4 | H2 | 119.4° | 119.9° |
| C4 | C5 | H3 | 120.5° | 120.0° |
| H9 | C2 | H10 | 109.5° | 109.4° |
| H11 | C1 | H12 | 109.5° | 109.6° |
| H14 | C | H15 | 109.4° | 109.5° |
| H14 | C | H16 | 109.5° | 109.5° |
| H15 | C | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C15 | C14 | H6 | 180.0° | 180.0° |
| C15 | C16 | C17 | H18 | 180.0° | 179.9° |
| C16 | C15 | C14 | C13 | 179.1° | 180.0° |
| C16 | C15 | C14 | C19 | 0.2° | 0.0° |
| C15 | C16 | C17 | C18 | 0.0° | 0.0° |
| C15 | C16 | C17 | H7 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 0.3° | 0.1° |
| C15 | C14 | C13 | C19 | 179.4° | 180.0° |
| C15 | C14 | C13 | N2 | 179.1° | 180.0° |
| C15 | C14 | C19 | C18 | 0.1° | 0.0° |
| C15 | C14 | C19 | C11 | 179.5° | 180.0° |
| C15 | C14 | C13 | H5 | 0.9° | 0.3° |
| C14 | C15 | C16 | H18 | 179.7° | 180.0° |
| C16 | C17 | C18 | H7 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.3° | 0.0° |
| C17 | C16 | C15 | H6 | 179.8° | 179.9° |
| C16 | C17 | C18 | H17 | 179.7° | 180.0° |
| C14 | C13 | N2 | H5 | 180.0° | 179.7° |
| C14 | C13 | N2 | C12 | 0.1° | 0.1° |
| C13 | C14 | C19 | C18 | 179.5° | 180.0° |
| C13 | C14 | C19 | C11 | 0.1° | 0.0° |
| C13 | C14 | C15 | H6 | 0.8° | 0.1° |
| N2 | C13 | C14 | C19 | 0.3° | 0.1° |
| C13 | N2 | C12 | C11 | 0.5° | 0.1° |
| C13 | N2 | C12 | H19 | 179.5° | 180.0° |
| C14 | C19 | C18 | C17 | 0.4° | 0.0° |
| C14 | C19 | C18 | C11 | 179.6° | 179.9° |
| C14 | C19 | C11 | C12 | 0.6° | 0.0° |
| C14 | C19 | C11 | N1 | 175.5° | 180.0° |
| C19 | C14 | C13 | H5 | 179.7° | 179.7° |
| C19 | C14 | C15 | H6 | 179.8° | 180.0° |
| C14 | C19 | C18 | H17 | 179.6° | 179.9° |
| N2 | C12 | C11 | C19 | 0.9° | 0.0° |
| N2 | C12 | C11 | H19 | 180.0° | 180.0° |
| N2 | C12 | C11 | N1 | 175.1° | 179.9° |
| C12 | N2 | C13 | H5 | 179.9° | 179.7° |
| C17 | C18 | C19 | H17 | 180.0° | 180.0° |
| C17 | C18 | C19 | C11 | 179.2° | 180.0° |
| C18 | C17 | C16 | H18 | 180.0° | 180.0° |
| C18 | C19 | C11 | C12 | 178.9° | 180.0° |
| C18 | C19 | C11 | N1 | 4.9° | 0.0° |
| C19 | C18 | C17 | H7 | 179.7° | 180.0° |
| C19 | C11 | C12 | N1 | 176.0° | 180.0° |
| C19 | C11 | N1 | C10 | 87.0° | 145.5° |
| C19 | C11 | N1 | H1 | 93.0° | 34.7° |
| C11 | C19 | C18 | H17 | 0.8° | 0.0° |
| C19 | C11 | C12 | H19 | 179.1° | 180.0° |
| C12 | C11 | N1 | C10 | 88.9° | 34.6° |
| C12 | C11 | N1 | H1 | 91.1° | 145.3° |
| C11 | N1 | C10 | H1 | 180.0° | 179.8° |
| C11 | N1 | C10 | C9 | 179.8° | 175.9° |
| C11 | N1 | C10 | O | 1.9° | 4.1° |
| N1 | C11 | C12 | H19 | 5.0° | 0.0° |
| C | N | C9 | C1 | 128.9° | 123.5° |
| C | N | C9 | C10 | 69.2° | 55.7° |
| C | N | C9 | C8 | 170.6° | 176.0° |
| C | N | C1 | C2 | 165.7° | 165.2° |
| C | N | C9 | H8 | 51.9° | 63.8° |
| C | N | C1 | H11 | 73.9° | 45.5° |
| C | N | C1 | H12 | 45.3° | 75.0° |
| N | C | H14 | H15 | 120.0° | 120.0° |
| N | C | H14 | H16 | 120.0° | 120.0° |
| N | C | H15 | H16 | 120.0° | 119.9° |
| N1 | C10 | C9 | N | 80.2° | 154.3° |
| N1 | C10 | C9 | O | 178.4° | 180.0° |
| N1 | C10 | C9 | C8 | 159.7° | 84.7° |
| N1 | C10 | C9 | H8 | 41.4° | 34.8° |
| N | C9 | C10 | C8 | 120.1° | 121.0° |
| N | C9 | C10 | H8 | 121.5° | 119.5° |
| N | C9 | C10 | O | 101.5° | 25.8° |
| N | C9 | C8 | H8 | 119.0° | 120.2° |
| C9 | N | C1 | C2 | 63.5° | 71.4° |
| N | C9 | C8 | C7 | 146.7° | 162.5° |
| N | C9 | C8 | C3 | 29.3° | 17.5° |
| C9 | N | C1 | H11 | 56.9° | 169.0° |
| C9 | N | C1 | H12 | 176.1° | 48.5° |
| C9 | N | C | H14 | 180.0° | 54.8° |
| C9 | N | C | H15 | 60.0° | 174.8° |
| C9 | N | C | H16 | 60.0° | 65.2° |
| C1 | N | C9 | C10 | 59.8° | 67.8° |
| C1 | N | C9 | C8 | 60.5° | 52.5° |
| N | C1 | C2 | H11 | 120.4° | 119.6° |
| N | C1 | C2 | H12 | 120.4° | 120.1° |
| N | C1 | C2 | C3 | 31.1° | 50.6° |
| C1 | N | C9 | H8 | 179.2° | 172.7° |
| N | C1 | C2 | H9 | 151.7° | 69.5° |
| N | C1 | C2 | H10 | 89.4° | 170.7° |
| N | C1 | H11 | H12 | 118.7° | 120.8° |
| C1 | N | C | H14 | 51.3° | 177.9° |
| C1 | N | C | H15 | 68.7° | 62.1° |
| C1 | N | C | H16 | 171.3° | 57.9° |
| C10 | C9 | C8 | H8 | 118.2° | 119.6° |
| C10 | C9 | C8 | C7 | 90.5° | 77.2° |
| C10 | C9 | C8 | C3 | 93.5° | 102.8° |
| C9 | C10 | N1 | H1 | 0.2° | 4.3° |
| O | C10 | C9 | C8 | 18.6° | 95.2° |
| O | C10 | N1 | H1 | 178.1° | 175.7° |
| O | C10 | C9 | H8 | 137.0° | 145.2° |
| C9 | C8 | C7 | C3 | 176.0° | 180.0° |
| C9 | C8 | C7 | C6 | 176.9° | 179.5° |
| C9 | C8 | C3 | C2 | 0.5° | 0.6° |
| C9 | C8 | C3 | C4 | 177.1° | 179.2° |
| C9 | C8 | C7 | H4 | 3.1° | 0.4° |
| C1 | C2 | C3 | C8 | 0.9° | 17.2° |
| C1 | C2 | C3 | H9 | 120.6° | 120.1° |
| C1 | C2 | C3 | H10 | 120.6° | 120.1° |
| C1 | C2 | C3 | C4 | 177.4° | 162.5° |
| C1 | C2 | H9 | H10 | 118.2° | 119.7° |
| C2 | C1 | H11 | H12 | 118.7° | 120.4° |
| C8 | C7 | C6 | H4 | 180.0° | 179.9° |
| C7 | C8 | C3 | C2 | 175.5° | 179.4° |
| C7 | C8 | C3 | C4 | 1.1° | 0.8° |
| C8 | C7 | C6 | CL | 179.3° | 179.9° |
| C8 | C7 | C6 | C5 | 0.1° | 0.0° |
| C7 | C8 | C9 | H8 | 27.7° | 42.3° |
| C3 | C8 | C7 | C6 | 0.8° | 0.5° |
| C8 | C3 | C2 | C4 | 176.6° | 179.7° |
| C8 | C3 | C4 | C5 | 0.6° | 0.7° |
| C8 | C3 | C4 | H2 | 179.4° | 179.6° |
| C3 | C8 | C7 | H4 | 179.2° | 179.6° |
| C3 | C8 | C9 | H8 | 148.3° | 137.7° |
| C8 | C3 | C2 | H9 | 121.4° | 102.9° |
| C8 | C3 | C2 | H10 | 119.7° | 137.3° |
| C7 | C6 | CL | C5 | 179.4° | 180.0° |
| C7 | C6 | C5 | C4 | 0.4° | 0.1° |
| C7 | C6 | C5 | H3 | 179.6° | 179.9° |
| C2 | C3 | C4 | C5 | 176.1° | 179.5° |
| C2 | C3 | C4 | H2 | 3.9° | 0.2° |
| C3 | C2 | H9 | H10 | 118.2° | 119.8° |
| C3 | C2 | C1 | H11 | 89.3° | 170.2° |
| C3 | C2 | C1 | H12 | 151.6° | 69.4° |
| C3 | C4 | C5 | C6 | 0.1° | 0.2° |
| C3 | C4 | C5 | H2 | 180.0° | 179.7° |
| C3 | C4 | C5 | H3 | 179.9° | 179.7° |
| C4 | C3 | C2 | H9 | 62.0° | 77.4° |
| C4 | C3 | C2 | H10 | 56.8° | 42.5° |
| CL | C6 | C5 | C4 | 179.8° | 179.9° |
| CL | C6 | C5 | H3 | 0.2° | 0.1° |
| CL | C6 | C7 | H4 | 0.7° | 0.0° |
| C6 | C5 | C4 | H3 | 180.0° | 180.0° |
| C6 | C5 | C4 | H2 | 179.9° | 180.0° |
| C5 | C6 | C7 | H4 | 179.9° | 180.0° |
| H2 | C4 | C5 | H3 | 0.1° | 0.0° |
| H6 | C15 | C16 | H18 | 0.2° | 0.0° |
| H7 | C17 | C18 | H17 | 0.3° | 0.0° |
| H7 | C17 | C16 | H18 | 0.0° | 0.0° |
| H9 | C2 | C1 | H11 | 31.3° | 50.1° |
| H9 | C2 | C1 | H12 | 87.9° | 170.4° |
| H10 | C2 | C1 | H11 | 150.1° | 69.7° |
| H10 | C2 | C1 | H12 | 31.0° | 50.7° |
| H14 | C | H15 | H16 | 120.0° | 120.0° |
