QTL
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 | N2 | sing | 1.31Å | 1.33Å | Aromatic |
| C11 | C16 | sing | 1.42Å | 1.42Å | Aromatic |
| N2 | C9 | doub | 1.33Å | 1.34Å | Aromatic |
| C14 | C15 | doub | 1.36Å | 1.37Å | 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 | N1 | sing | 1.40Å | 1.41Å | |
| N1 | C7 | sing | 1.35Å | 1.35Å | |
| N | C6 | sing | 1.47Å | 1.47Å | |
| N | C5 | sing | 1.47Å | 1.47Å | |
| C7 | C6 | sing | 1.51Å | 1.57Å | |
| C7 | O | doub | 1.21Å | 1.23Å | |
| C6 | C17 | sing | 1.51Å | 1.51Å | |
| C5 | C4 | sing | 1.53Å | 1.51Å | |
| C17 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | C | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.51Å | 1.51Å | |
| 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 |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| N | H10 | sing | 1.01Å | 1.00Å | |
| C2 | H12 | sing | 1.08Å | 1.08Å | |
| C1 | H13 | sing | 1.08Å | 1.08Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å | |
| C12 | H16 | sing | 1.08Å | 1.08Å | |
| C9 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C12 | C11 | 120.4° | 119.5° |
| C12 | C13 | C14 | 120.7° | 121.1° |
| C12 | C13 | H8 | 119.7° | 119.5° |
| C13 | C12 | H16 | 119.8° | 120.3° |
| C12 | C11 | C10 | 123.2° | 122.0° |
| C12 | C11 | C16 | 119.3° | 119.3° |
| C11 | C12 | H16 | 119.8° | 120.2° |
| C13 | C14 | C15 | 120.7° | 121.0° |
| C14 | C13 | H8 | 119.6° | 119.5° |
| C13 | C14 | H15 | 119.7° | 119.5° |
| C11 | C10 | N2 | 124.3° | 120.2° |
| C10 | C11 | C16 | 117.5° | 118.7° |
| C11 | C10 | H7 | 117.8° | 119.9° |
| C10 | N2 | C9 | 117.5° | 122.9° |
| N2 | C10 | H7 | 117.9° | 119.9° |
| C11 | C16 | C15 | 118.0° | 119.7° |
| C11 | C16 | C8 | 118.2° | 118.1° |
| N2 | C9 | C8 | 125.0° | 121.6° |
| N2 | C9 | H17 | 117.5° | 119.2° |
| C14 | C15 | C16 | 120.9° | 119.5° |
| C14 | C15 | H9 | 119.5° | 120.3° |
| C15 | C14 | H15 | 119.7° | 119.5° |
| C15 | C16 | C8 | 123.8° | 122.2° |
| C16 | C15 | H9 | 119.6° | 120.2° |
| C16 | C8 | C9 | 117.4° | 118.5° |
| C16 | C8 | N1 | 118.8° | 120.8° |
| C9 | C8 | N1 | 123.7° | 120.8° |
| C8 | C9 | H17 | 117.5° | 119.2° |
| C8 | N1 | C7 | 127.9° | 120.0° |
| C8 | N1 | H1 | 116.0° | 120.0° |
| N1 | C7 | C6 | 114.1° | 120.0° |
| N1 | C7 | O | 124.0° | 120.0° |
| C7 | N1 | H1 | 116.0° | 120.0° |
| C6 | N | C5 | 111.5° | 110.3° |
| N | C6 | C7 | 107.0° | 109.2° |
| N | C6 | C17 | 108.6° | 110.5° |
| N | C6 | H6 | 111.2° | 109.3° |
| C6 | N | H10 | 108.9° | 111.0° |
| N | C5 | C4 | 110.5° | 108.5° |
| N | C5 | H4 | 109.2° | 109.7° |
| N | C5 | H5 | 109.2° | 109.8° |
| C5 | N | H10 | 109.0° | 111.0° |
| C6 | C7 | O | 121.9° | 119.9° |
| C7 | C6 | C17 | 109.5° | 109.3° |
| C7 | C6 | H6 | 109.8° | 109.3° |
| C6 | C17 | C18 | 119.0° | 118.4° |
| C6 | C17 | C3 | 121.1° | 121.8° |
| C17 | C6 | H6 | 110.6° | 109.3° |
| C5 | C4 | C3 | 112.1° | 110.0° |
| C5 | C4 | H2 | 108.8° | 109.4° |
| C5 | C4 | H3 | 108.8° | 109.3° |
| C4 | C5 | H4 | 109.2° | 109.6° |
| C4 | C5 | H5 | 109.2° | 109.6° |
| C18 | C17 | C3 | 119.9° | 119.8° |
| C17 | C18 | C | 119.5° | 120.4° |
| C17 | C18 | H14 | 120.3° | 119.8° |
| C17 | C3 | C4 | 121.5° | 121.7° |
| C17 | C3 | C2 | 118.9° | 119.8° |
| C18 | C | CL | 118.8° | 120.1° |
| C18 | C | C1 | 121.6° | 119.8° |
| C | C18 | H14 | 120.3° | 119.8° |
| C4 | C3 | C2 | 119.4° | 118.5° |
| C3 | C4 | H2 | 108.8° | 109.4° |
| C3 | C4 | H3 | 108.8° | 109.4° |
| C3 | C2 | C1 | 121.0° | 120.4° |
| C3 | C2 | H12 | 119.5° | 119.8° |
| CL | C | C1 | 119.6° | 120.1° |
| C | C1 | C2 | 119.0° | 119.8° |
| C | C1 | H13 | 120.5° | 120.1° |
| C1 | C2 | H12 | 119.5° | 119.8° |
| C2 | C1 | H13 | 120.5° | 120.1° |
| H2 | C4 | H3 | 109.5° | 109.4° |
| H4 | C5 | H5 | 109.4° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C12 | C11 | H16 | 180.0° | 180.0° |
| C12 | C13 | C14 | H8 | 180.0° | 179.9° |
| C13 | C12 | C11 | C10 | 179.5° | 179.9° |
| C13 | C12 | C11 | C16 | 0.5° | 0.0° |
| C12 | C13 | C14 | C15 | 0.0° | 0.1° |
| C12 | C13 | C14 | H15 | 179.9° | 180.0° |
| C11 | C12 | C13 | C14 | 0.4° | 0.1° |
| C12 | C11 | C10 | C16 | 180.0° | 179.9° |
| C12 | C11 | C10 | N2 | 179.9° | 179.7° |
| C12 | C11 | C16 | C15 | 0.4° | 0.0° |
| C12 | C11 | C16 | C8 | 179.2° | 180.0° |
| C12 | C11 | C10 | H7 | 0.1° | 0.0° |
| C11 | C12 | C13 | H8 | 179.7° | 179.9° |
| C13 | C14 | C15 | H15 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.1° | 0.0° |
| C13 | C14 | C15 | H9 | 179.9° | 180.0° |
| C14 | C13 | C12 | H16 | 179.6° | 180.0° |
| C11 | C10 | N2 | H7 | 180.0° | 179.7° |
| C11 | C10 | N2 | C9 | 0.3° | 0.3° |
| C10 | C11 | C16 | C15 | 179.6° | 180.0° |
| C10 | C11 | C16 | C8 | 0.8° | 0.0° |
| C10 | C11 | C12 | H16 | 0.5° | 0.0° |
| N2 | C10 | C11 | C16 | 0.1° | 0.2° |
| C10 | N2 | C9 | C8 | 0.0° | 0.0° |
| C10 | N2 | C9 | H17 | 180.0° | 180.0° |
| C11 | C16 | C15 | C14 | 0.1° | 0.0° |
| C11 | C16 | C15 | C8 | 179.6° | 180.0° |
| C11 | C16 | C8 | C9 | 1.0° | 0.3° |
| C11 | C16 | C8 | N1 | 176.0° | 180.0° |
| C16 | C11 | C10 | H7 | 179.9° | 179.9° |
| C11 | C16 | C15 | H9 | 179.9° | 180.0° |
| C16 | C11 | C12 | H16 | 179.5° | 180.0° |
| N2 | C9 | C8 | C16 | 0.7° | 0.3° |
| N2 | C9 | C8 | H17 | 180.0° | 180.0° |
| N2 | C9 | C8 | N1 | 176.2° | 180.0° |
| C9 | N2 | C10 | H7 | 179.7° | 180.0° |
| C14 | C15 | C16 | H9 | 180.0° | 180.0° |
| C14 | C15 | C16 | C8 | 179.5° | 180.0° |
| C15 | C14 | C13 | H8 | 180.0° | 180.0° |
| C15 | C16 | C8 | C9 | 179.4° | 179.7° |
| C15 | C16 | C8 | N1 | 3.6° | 0.0° |
| C16 | C15 | C14 | H15 | 179.9° | 179.9° |
| C16 | C8 | C9 | N1 | 176.9° | 179.7° |
| C16 | C8 | N1 | C7 | 97.2° | 145.1° |
| C16 | C8 | N1 | H1 | 82.8° | 35.2° |
| C8 | C16 | C15 | H9 | 0.5° | 0.0° |
| C16 | C8 | C9 | H17 | 179.3° | 179.7° |
| C9 | C8 | N1 | C7 | 79.6° | 34.6° |
| C9 | C8 | N1 | H1 | 100.4° | 145.1° |
| C8 | N1 | C7 | H1 | 180.0° | 179.7° |
| C8 | N1 | C7 | C6 | 179.2° | 175.9° |
| C8 | N1 | C7 | O | 1.9° | 4.1° |
| N1 | C8 | C9 | H17 | 3.8° | 0.0° |
| N1 | C7 | C6 | N | 67.4° | 159.1° |
| N1 | C7 | C6 | O | 178.9° | 180.0° |
| N1 | C7 | C6 | C17 | 175.1° | 80.0° |
| N1 | C7 | C6 | H6 | 53.5° | 39.6° |
| C6 | N | C5 | H10 | 120.3° | 123.5° |
| N | C6 | C7 | C17 | 117.6° | 120.9° |
| N | C6 | C7 | H6 | 120.8° | 119.5° |
| N | C6 | C7 | O | 111.6° | 20.9° |
| N | C6 | C17 | H6 | 122.3° | 120.4° |
| C6 | N | C5 | C4 | 67.6° | 71.3° |
| N | C6 | C17 | C18 | 151.6° | 162.6° |
| N | C6 | C17 | C3 | 27.4° | 17.5° |
| C6 | N | C5 | H4 | 52.5° | 48.4° |
| C6 | N | C5 | H5 | 172.2° | 168.9° |
| C5 | N | C6 | C7 | 60.6° | 172.8° |
| C5 | N | C6 | C17 | 57.5° | 52.6° |
| N | C5 | C4 | H4 | 120.1° | 119.7° |
| N | C5 | C4 | H5 | 120.2° | 119.9° |
| N | C5 | C4 | C3 | 42.3° | 50.3° |
| N | C5 | C4 | H2 | 162.7° | 69.8° |
| N | C5 | C4 | H3 | 78.1° | 170.5° |
| N | C5 | H4 | H5 | 119.5° | 120.7° |
| C5 | N | C6 | H6 | 179.5° | 67.7° |
| C7 | C6 | C17 | H6 | 121.2° | 119.5° |
| C7 | C6 | C17 | C18 | 91.9° | 42.5° |
| C7 | C6 | C17 | C3 | 89.1° | 137.6° |
| C6 | C7 | N1 | H1 | 0.8° | 4.4° |
| C7 | C6 | N | H10 | 59.7° | 49.3° |
| O | C7 | C6 | C17 | 6.0° | 100.0° |
| O | C7 | N1 | H1 | 178.1° | 175.6° |
| O | C7 | C6 | H6 | 127.6° | 140.5° |
| C6 | C17 | C18 | C3 | 179.0° | 179.9° |
| C6 | C17 | C18 | C | 179.6° | 179.8° |
| C6 | C17 | C3 | C4 | 6.7° | 0.3° |
| C6 | C17 | C3 | C2 | 178.7° | 179.8° |
| C17 | C6 | N | H10 | 177.8° | 70.9° |
| C6 | C17 | C18 | H14 | 0.4° | 0.2° |
| C5 | C4 | C3 | C17 | 13.7° | 16.8° |
| C5 | C4 | C3 | H2 | 120.4° | 120.1° |
| C5 | C4 | C3 | H3 | 120.4° | 120.0° |
| C5 | C4 | C3 | C2 | 171.7° | 163.3° |
| C5 | C4 | H2 | H3 | 118.8° | 119.7° |
| C4 | C5 | H4 | H5 | 119.6° | 120.4° |
| C4 | C5 | N | H10 | 172.1° | 52.1° |
| C17 | C18 | C | H14 | 180.0° | 179.9° |
| C18 | C17 | C3 | C4 | 172.3° | 179.8° |
| C18 | C17 | C3 | C2 | 2.3° | 0.2° |
| C17 | C18 | C | CL | 179.6° | 179.9° |
| C17 | C18 | C | C1 | 0.2° | 0.0° |
| C18 | C17 | C6 | H6 | 29.3° | 77.0° |
| C3 | C17 | C18 | C | 1.4° | 0.1° |
| C17 | C3 | C4 | C2 | 174.6° | 180.0° |
| C17 | C3 | C2 | C1 | 1.6° | 0.2° |
| C17 | C3 | C4 | H2 | 134.1° | 103.4° |
| C17 | C3 | C4 | H3 | 106.7° | 136.8° |
| C3 | C17 | C6 | H6 | 149.7° | 102.9° |
| C17 | C3 | C2 | H12 | 178.4° | 179.9° |
| C3 | C17 | C18 | H14 | 178.5° | 179.9° |
| C18 | C | CL | C1 | 179.8° | 180.0° |
| C18 | C | C1 | C2 | 1.0° | 0.1° |
| C18 | C | C1 | H13 | 179.1° | 179.9° |
| C4 | C3 | C2 | C1 | 173.2° | 179.8° |
| C3 | C4 | H2 | H3 | 118.8° | 119.8° |
| C3 | C4 | C5 | H4 | 77.8° | 69.4° |
| C3 | C4 | C5 | H5 | 162.5° | 170.2° |
| C4 | C3 | C2 | H12 | 6.8° | 0.1° |
| C3 | C2 | C1 | C | 0.0° | 0.0° |
| C3 | C2 | C1 | H12 | 180.0° | 179.9° |
| C2 | C3 | C4 | H2 | 51.3° | 76.6° |
| C2 | C3 | C4 | H3 | 67.9° | 43.2° |
| C3 | C2 | C1 | H13 | 180.0° | 180.0° |
| CL | C | C1 | C2 | 178.8° | 179.9° |
| CL | C | C1 | H13 | 1.2° | 0.1° |
| CL | C | C18 | H14 | 0.4° | 0.0° |
| C | C1 | C2 | H13 | 180.0° | 180.0° |
| C | C1 | C2 | H12 | 179.9° | 180.0° |
| C1 | C | C18 | H14 | 179.8° | 180.0° |
| H2 | C4 | C5 | H4 | 42.6° | 170.5° |
| H2 | C4 | C5 | H5 | 77.1° | 50.1° |
| H3 | C4 | C5 | H4 | 161.8° | 50.7° |
| H3 | C4 | C5 | H5 | 42.1° | 69.7° |
| H4 | C5 | N | H10 | 67.7° | 171.8° |
| H5 | C5 | N | H10 | 51.9° | 67.6° |
| H6 | C6 | N | H10 | 60.2° | 168.8° |
| H8 | C13 | C14 | H15 | 0.1° | 0.1° |
| H8 | C13 | C12 | H16 | 0.4° | 0.1° |
| H9 | C15 | C14 | H15 | 0.0° | 0.1° |
| H12 | C2 | C1 | H13 | 0.0° | 0.1° |
