QTC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C14 | doub | 1.36Å | 1.36Å | Aromatic |
| C13 | C12 | sing | 1.40Å | 1.42Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.40Å | 1.42Å | Aromatic |
| C11 | N1 | sing | 1.31Å | 1.33Å | Aromatic |
| C12 | C17 | sing | 1.42Å | 1.42Å | Aromatic |
| N1 | C10 | doub | 1.33Å | 1.34Å | Aromatic |
| C15 | C16 | doub | 1.36Å | 1.37Å | Aromatic |
| C17 | C16 | sing | 1.40Å | 1.42Å | Aromatic |
| C17 | C9 | doub | 1.41Å | 1.43Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | N | sing | 1.40Å | 1.41Å | |
| N | C8 | sing | 1.35Å | 1.35Å | |
| C8 | C7 | sing | 1.51Å | 1.52Å | |
| C8 | O | doub | 1.21Å | 1.23Å | |
| C7 | C6 | sing | 1.51Å | 1.51Å | |
| C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | CL | sing | 1.74Å | 1.74Å | |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.52Å | |
| C1 | C | sing | 1.53Å | 1.51Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| C3 | H7 | sing | 1.08Å | 1.08Å | |
| C18 | H8 | sing | 1.08Å | 1.08Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| N | H14 | sing | 0.97Å | 1.00Å | |
| C16 | H15 | sing | 1.08Å | 1.08Å | |
| C14 | H16 | sing | 1.08Å | 1.08Å | |
| C11 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C13 | C12 | 120.6° | 119.5° |
| C13 | C14 | C15 | 120.6° | 121.1° |
| C14 | C13 | H5 | 119.7° | 120.2° |
| C13 | C14 | H16 | 119.7° | 119.4° |
| C13 | C12 | C11 | 123.3° | 122.0° |
| C13 | C12 | C17 | 119.1° | 119.3° |
| C12 | C13 | H5 | 119.7° | 120.2° |
| C14 | C15 | C16 | 120.7° | 121.0° |
| C14 | C15 | H6 | 119.7° | 119.5° |
| C15 | C14 | H16 | 119.7° | 119.5° |
| C12 | C11 | N1 | 124.3° | 120.2° |
| C11 | C12 | C17 | 117.6° | 118.7° |
| C12 | C11 | H17 | 117.8° | 119.9° |
| C11 | N1 | C10 | 117.5° | 122.9° |
| N1 | C11 | H17 | 117.9° | 119.9° |
| C12 | C17 | C16 | 118.1° | 119.6° |
| C12 | C17 | C9 | 118.0° | 118.2° |
| N1 | C10 | C9 | 125.0° | 121.6° |
| N1 | C10 | H4 | 117.5° | 119.2° |
| C15 | C16 | C17 | 120.9° | 119.5° |
| C16 | C15 | H6 | 119.7° | 119.6° |
| C15 | C16 | H15 | 119.5° | 120.2° |
| C16 | C17 | C9 | 123.9° | 122.2° |
| C17 | C16 | H15 | 119.6° | 120.2° |
| C17 | C9 | C10 | 117.6° | 118.4° |
| C17 | C9 | N | 118.6° | 120.8° |
| C10 | C9 | N | 123.3° | 120.8° |
| C9 | C10 | H4 | 117.5° | 119.2° |
| C9 | N | C8 | 127.3° | 120.0° |
| C9 | N | H14 | 116.3° | 120.0° |
| N | C8 | C7 | 114.2° | 120.0° |
| N | C8 | O | 123.5° | 120.0° |
| C8 | N | H14 | 116.3° | 120.0° |
| C7 | C8 | O | 122.3° | 120.0° |
| C8 | C7 | C6 | 113.8° | 109.5° |
| C8 | C7 | H2 | 108.4° | 109.5° |
| C8 | C7 | H3 | 108.4° | 109.5° |
| C7 | C6 | C5 | 120.4° | 120.0° |
| C7 | C6 | C18 | 120.5° | 120.0° |
| C6 | C7 | H2 | 108.4° | 109.5° |
| C6 | C7 | H3 | 108.4° | 109.4° |
| C5 | C6 | C18 | 119.1° | 120.0° |
| C6 | C5 | C4 | 119.3° | 120.0° |
| C6 | C5 | H1 | 120.4° | 120.0° |
| C6 | C18 | C2 | 121.4° | 120.0° |
| C6 | C18 | H8 | 119.3° | 120.0° |
| C5 | C4 | C3 | 121.8° | 120.0° |
| C5 | C4 | CL | 118.9° | 120.0° |
| C4 | C5 | H1 | 120.3° | 120.0° |
| C18 | C2 | C3 | 118.8° | 120.0° |
| C18 | C2 | C1 | 120.3° | 120.0° |
| C2 | C18 | H8 | 119.3° | 120.0° |
| C3 | C4 | CL | 119.1° | 120.0° |
| C4 | C3 | C2 | 119.5° | 120.0° |
| C4 | C3 | H7 | 120.3° | 120.0° |
| C3 | C2 | C1 | 120.5° | 120.0° |
| C2 | C3 | H7 | 120.3° | 120.0° |
| C2 | C1 | C | 116.7° | 109.4° |
| C2 | C1 | H9 | 107.7° | 109.5° |
| C2 | C1 | H10 | 107.7° | 109.5° |
| C | C1 | H9 | 107.6° | 109.5° |
| C | C1 | H10 | 107.7° | 109.5° |
| C1 | C | H11 | 109.5° | 109.4° |
| C1 | C | H12 | 109.5° | 109.5° |
| C1 | C | H13 | 109.5° | 109.5° |
| H2 | C7 | H3 | 109.5° | 109.5° |
| H9 | C1 | H10 | 109.4° | 109.4° |
| H11 | C | H12 | 109.5° | 109.5° |
| H11 | C | H13 | 109.5° | 109.4° |
| H12 | C | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C13 | C12 | H5 | 180.0° | 180.0° |
| C13 | C14 | C15 | H16 | 180.0° | 179.9° |
| C14 | C13 | C12 | C11 | 179.1° | 180.0° |
| C14 | C13 | C12 | C17 | 0.3° | 0.1° |
| C13 | C14 | C15 | C16 | 0.2° | 0.1° |
| C13 | C14 | C15 | H6 | 179.8° | 180.0° |
| C12 | C13 | C14 | C15 | 0.0° | 0.1° |
| C13 | C12 | C11 | C17 | 179.3° | 179.9° |
| C13 | C12 | C11 | N1 | 179.0° | 180.0° |
| C13 | C12 | C17 | C16 | 0.4° | 0.1° |
| C13 | C12 | C17 | C9 | 179.7° | 180.0° |
| C12 | C13 | C14 | H16 | 180.0° | 180.0° |
| C13 | C12 | C11 | H17 | 1.0° | 0.0° |
| C14 | C15 | C16 | H6 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 0.1° | 0.1° |
| C15 | C14 | C13 | H5 | 179.9° | 180.0° |
| C14 | C15 | C16 | H15 | 179.9° | 179.9° |
| C12 | C11 | N1 | H17 | 180.0° | 180.0° |
| C12 | C11 | N1 | C10 | 0.4° | 0.0° |
| C11 | C12 | C17 | C16 | 179.0° | 180.0° |
| C11 | C12 | C17 | C9 | 0.9° | 0.1° |
| C11 | C12 | C13 | H5 | 0.9° | 0.0° |
| N1 | C11 | C12 | C17 | 0.3° | 0.1° |
| C11 | N1 | C10 | C9 | 0.8° | 0.1° |
| C11 | N1 | C10 | H4 | 179.2° | 180.0° |
| C12 | C17 | C16 | C15 | 0.2° | 0.1° |
| C12 | C17 | C16 | C9 | 179.9° | 179.9° |
| C12 | C17 | C9 | C10 | 2.0° | 0.0° |
| C12 | C17 | C9 | N | 169.8° | 179.9° |
| C17 | C12 | C13 | H5 | 179.8° | 180.0° |
| C12 | C17 | C16 | H15 | 179.8° | 179.9° |
| C17 | C12 | C11 | H17 | 179.6° | 180.0° |
| N1 | C10 | C9 | C17 | 2.1° | 0.0° |
| N1 | C10 | C9 | H4 | 180.0° | 180.0° |
| N1 | C10 | C9 | N | 169.4° | 180.0° |
| C10 | N1 | C11 | H17 | 179.5° | 180.0° |
| C15 | C16 | C17 | H15 | 180.0° | 180.0° |
| C15 | C16 | C17 | C9 | 179.9° | 180.0° |
| C16 | C15 | C14 | H16 | 179.8° | 180.0° |
| C16 | C17 | C9 | C10 | 177.9° | 179.9° |
| C16 | C17 | C9 | N | 10.2° | 0.0° |
| C17 | C16 | C15 | H6 | 179.9° | 180.0° |
| C17 | C9 | C10 | N | 171.4° | 179.9° |
| C17 | C9 | N | C8 | 90.9° | 145.5° |
| C17 | C9 | C10 | H4 | 177.9° | 180.0° |
| C17 | C9 | N | H14 | 89.2° | 34.6° |
| C9 | C17 | C16 | H15 | 0.1° | 0.0° |
| C10 | C9 | N | C8 | 80.5° | 34.6° |
| C10 | C9 | N | H14 | 99.5° | 145.4° |
| C9 | N | C8 | H14 | 180.0° | 180.0° |
| C9 | N | C8 | C7 | 174.4° | 175.5° |
| C9 | N | C8 | O | 5.2° | 4.4° |
| N | C9 | C10 | H4 | 10.6° | 0.1° |
| N | C8 | C7 | O | 179.6° | 179.9° |
| N | C8 | C7 | C6 | 173.9° | 180.0° |
| N | C8 | C7 | H2 | 53.3° | 60.1° |
| N | C8 | C7 | H3 | 65.4° | 60.0° |
| C8 | C7 | C6 | H2 | 120.6° | 120.0° |
| C8 | C7 | C6 | H3 | 120.6° | 120.0° |
| C8 | C7 | C6 | C5 | 113.2° | 90.0° |
| C8 | C7 | C6 | C18 | 66.3° | 90.0° |
| C8 | C7 | H2 | H3 | 118.0° | 120.1° |
| C7 | C8 | N | H14 | 5.6° | 4.5° |
| O | C8 | C7 | C6 | 6.5° | 0.1° |
| O | C8 | C7 | H2 | 127.1° | 120.0° |
| O | C8 | C7 | H3 | 114.2° | 119.9° |
| O | C8 | N | H14 | 174.8° | 175.6° |
| C7 | C6 | C5 | C18 | 179.5° | 180.0° |
| C7 | C6 | C5 | C4 | 178.4° | 179.9° |
| C7 | C6 | C18 | C2 | 179.0° | 179.7° |
| C7 | C6 | C5 | H1 | 1.6° | 0.0° |
| C6 | C7 | H2 | H3 | 118.0° | 119.9° |
| C7 | C6 | C18 | H8 | 1.0° | 0.0° |
| C6 | C5 | C4 | H1 | 180.0° | 179.9° |
| C5 | C6 | C18 | C2 | 0.5° | 0.3° |
| C6 | C5 | C4 | C3 | 0.5° | 0.0° |
| C6 | C5 | C4 | CL | 175.3° | 179.7° |
| C5 | C6 | C7 | H2 | 126.1° | 150.0° |
| C5 | C6 | C7 | H3 | 7.4° | 30.0° |
| C5 | C6 | C18 | H8 | 179.5° | 180.0° |
| C18 | C6 | C5 | C4 | 1.2° | 0.0° |
| C6 | C18 | C2 | H8 | 180.0° | 179.8° |
| C6 | C18 | C2 | C3 | 1.8° | 0.5° |
| C6 | C18 | C2 | C1 | 171.1° | 180.0° |
| C18 | C6 | C5 | H1 | 178.8° | 180.0° |
| C18 | C6 | C7 | H2 | 54.3° | 30.0° |
| C18 | C6 | C7 | H3 | 173.0° | 150.0° |
| C5 | C4 | C3 | CL | 175.8° | 179.7° |
| C5 | C4 | C3 | C2 | 2.8° | 0.2° |
| C5 | C4 | C3 | H7 | 177.1° | 179.7° |
| C18 | C2 | C3 | C4 | 3.4° | 0.5° |
| C18 | C2 | C3 | C1 | 172.9° | 179.5° |
| C18 | C2 | C1 | C | 87.9° | 90.0° |
| C18 | C2 | C3 | H7 | 176.5° | 179.5° |
| C18 | C2 | C1 | H9 | 33.1° | 150.0° |
| C18 | C2 | C1 | H10 | 151.0° | 30.0° |
| C4 | C3 | C2 | H7 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 169.4° | 180.0° |
| C3 | C4 | C5 | H1 | 179.5° | 180.0° |
| CL | C4 | C3 | C2 | 173.0° | 180.0° |
| CL | C4 | C5 | H1 | 4.7° | 0.3° |
| CL | C4 | C3 | H7 | 7.0° | 0.0° |
| C3 | C2 | C1 | C | 99.3° | 90.5° |
| C3 | C2 | C18 | H8 | 178.2° | 179.8° |
| C3 | C2 | C1 | H9 | 139.7° | 29.5° |
| C3 | C2 | C1 | H10 | 21.8° | 149.5° |
| C2 | C1 | C | H9 | 121.0° | 120.0° |
| C2 | C1 | C | H10 | 121.1° | 120.0° |
| C1 | C2 | C3 | H7 | 10.6° | 0.0° |
| C1 | C2 | C18 | H8 | 8.9° | 0.2° |
| C2 | C1 | H9 | H10 | 116.7° | 120.0° |
| C2 | C1 | C | H11 | 180.0° | 180.0° |
| C2 | C1 | C | H12 | 60.0° | 60.0° |
| C2 | C1 | C | H13 | 60.0° | 60.1° |
| C | C1 | H9 | H10 | 116.7° | 120.0° |
| C1 | C | H11 | H12 | 120.0° | 120.0° |
| C1 | C | H11 | H13 | 120.0° | 119.9° |
| C1 | C | H12 | H13 | 120.0° | 120.0° |
| H5 | C13 | C14 | H16 | 0.0° | 0.1° |
| H6 | C15 | C16 | H15 | 0.1° | 0.0° |
| H6 | C15 | C14 | H16 | 0.2° | 0.1° |
| H9 | C1 | C | H11 | 59.0° | 60.0° |
| H9 | C1 | C | H12 | 179.0° | 180.0° |
| H9 | C1 | C | H13 | 61.0° | 60.0° |
| H10 | C1 | C | H11 | 58.9° | 60.0° |
| H10 | C1 | C | H12 | 61.1° | 60.0° |
| H10 | C1 | C | H13 | 178.9° | 179.9° |
| H11 | C | H12 | H13 | 120.0° | 120.0° |
