QSF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C8 | doub | 1.36Å | 1.37Å | Aromatic |
| C7 | C6 | sing | 1.40Å | 1.42Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.40Å | 1.42Å | Aromatic |
| C5 | N1 | sing | 1.31Å | 1.33Å | Aromatic |
| C6 | C11 | sing | 1.42Å | 1.42Å | Aromatic |
| N1 | C4 | doub | 1.32Å | 1.34Å | Aromatic |
| C9 | C10 | doub | 1.36Å | 1.37Å | Aromatic |
| C11 | C10 | sing | 1.40Å | 1.42Å | Aromatic |
| C11 | C3 | doub | 1.41Å | 1.43Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | N | sing | 1.40Å | 1.41Å | |
| N | C2 | sing | 1.35Å | 1.36Å | |
| C | C1 | sing | 1.53Å | 1.55Å | |
| C2 | C1 | sing | 1.51Å | 1.57Å | |
| C2 | O | doub | 1.21Å | 1.22Å | |
| C1 | C12 | sing | 1.51Å | 1.54Å | |
| C1 | C18 | sing | 1.51Å | 1.51Å | |
| O1 | C12 | doub | 1.21Å | 1.22Å | |
| C12 | N2 | sing | 1.34Å | 1.36Å | |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| N2 | C13 | sing | 1.40Å | 1.39Å | |
| C13 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | CL | sing | 1.74Å | 1.74Å | |
| C16 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| C17 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| N | H13 | sing | 0.97Å | 1.00Å | |
| C9 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C7 | C6 | 120.6° | 119.5° |
| C7 | C8 | C9 | 120.6° | 121.1° |
| C8 | C7 | H3 | 119.7° | 120.3° |
| C7 | C8 | H4 | 119.7° | 119.4° |
| C7 | C6 | C5 | 123.3° | 122.0° |
| C7 | C6 | C11 | 119.0° | 119.3° |
| C6 | C7 | H3 | 119.7° | 120.2° |
| C8 | C9 | C10 | 120.7° | 121.0° |
| C9 | C8 | H4 | 119.7° | 119.5° |
| C8 | C9 | H14 | 119.7° | 119.5° |
| C6 | C5 | N1 | 124.2° | 120.2° |
| C5 | C6 | C11 | 117.8° | 118.7° |
| C6 | C5 | H2 | 117.9° | 119.9° |
| C5 | N1 | C4 | 117.5° | 122.9° |
| N1 | C5 | H2 | 117.9° | 119.9° |
| C6 | C11 | C10 | 118.1° | 119.6° |
| C6 | C11 | C3 | 118.1° | 118.2° |
| N1 | C4 | C3 | 125.1° | 121.6° |
| N1 | C4 | H1 | 117.4° | 119.2° |
| C9 | C10 | C11 | 121.0° | 119.5° |
| C9 | C10 | H5 | 119.5° | 120.3° |
| C10 | C9 | H14 | 119.7° | 119.5° |
| C10 | C11 | C3 | 123.9° | 122.2° |
| C11 | C10 | H5 | 119.5° | 120.3° |
| C11 | C3 | C4 | 117.3° | 118.4° |
| C11 | C3 | N | 118.1° | 120.8° |
| C4 | C3 | N | 124.2° | 120.8° |
| C3 | C4 | H1 | 117.5° | 119.2° |
| C3 | N | C2 | 126.4° | 120.0° |
| C3 | N | H13 | 116.8° | 120.0° |
| N | C2 | C1 | 117.6° | 120.0° |
| N | C2 | O | 123.5° | 120.0° |
| C2 | N | H13 | 116.8° | 120.0° |
| C | C1 | C2 | 114.2° | 110.6° |
| C | C1 | C12 | 108.2° | 110.5° |
| C | C1 | C18 | 111.2° | 110.4° |
| C1 | C | H10 | 109.5° | 109.4° |
| C1 | C | H11 | 109.5° | 109.5° |
| C1 | C | H12 | 109.5° | 109.5° |
| C1 | C2 | O | 118.8° | 120.0° |
| C2 | C1 | C12 | 108.1° | 110.5° |
| C2 | C1 | C18 | 112.7° | 110.5° |
| C12 | C1 | C18 | 101.4° | 104.1° |
| C1 | C12 | O1 | 125.7° | 126.4° |
| C1 | C12 | N2 | 108.1° | 107.2° |
| C1 | C18 | C17 | 131.0° | 132.9° |
| C1 | C18 | C13 | 109.0° | 106.3° |
| O1 | C12 | N2 | 126.3° | 126.4° |
| C12 | N2 | C13 | 112.0° | 112.2° |
| C12 | N2 | H9 | 124.0° | 123.9° |
| C17 | C18 | C13 | 120.0° | 120.8° |
| C18 | C17 | C16 | 118.2° | 119.9° |
| C18 | C17 | H7 | 120.9° | 120.0° |
| C18 | C13 | N2 | 109.5° | 110.2° |
| C18 | C13 | C14 | 121.3° | 119.0° |
| C17 | C16 | CL | 118.7° | 120.1° |
| C17 | C16 | C15 | 122.1° | 119.8° |
| C16 | C17 | H7 | 120.9° | 120.1° |
| N2 | C13 | C14 | 129.2° | 130.8° |
| C13 | N2 | H9 | 124.0° | 123.9° |
| C13 | C14 | C15 | 118.7° | 120.2° |
| C13 | C14 | H8 | 120.6° | 119.9° |
| CL | C16 | C15 | 119.1° | 120.1° |
| C16 | C15 | C14 | 119.5° | 120.3° |
| C16 | C15 | H6 | 120.2° | 119.9° |
| C14 | C15 | H6 | 120.3° | 119.8° |
| C15 | C14 | H8 | 120.6° | 119.9° |
| H10 | C | H11 | 109.5° | 109.5° |
| H10 | C | H12 | 109.4° | 109.5° |
| H11 | C | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C7 | C6 | H3 | 180.0° | 179.9° |
| C7 | C8 | C9 | H4 | 180.0° | 180.0° |
| C8 | C7 | C6 | C5 | 178.7° | 180.0° |
| C8 | C7 | C6 | C11 | 0.8° | 0.1° |
| C7 | C8 | C9 | C10 | 0.4° | 0.0° |
| C7 | C8 | C9 | H14 | 179.7° | 179.9° |
| C6 | C7 | C8 | C9 | 0.1° | 0.1° |
| C7 | C6 | C5 | C11 | 179.4° | 179.8° |
| C7 | C6 | C5 | N1 | 179.1° | 180.0° |
| C7 | C6 | C11 | C10 | 1.0° | 0.1° |
| C7 | C6 | C11 | C3 | 179.0° | 179.9° |
| C7 | C6 | C5 | H2 | 0.9° | 0.1° |
| C6 | C7 | C8 | H4 | 179.9° | 179.9° |
| C8 | C9 | C10 | H14 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.1° | 0.0° |
| C9 | C8 | C7 | H3 | 179.9° | 179.9° |
| C8 | C9 | C10 | H5 | 179.8° | 179.9° |
| C6 | C5 | N1 | H2 | 180.0° | 179.9° |
| C6 | C5 | N1 | C4 | 1.1° | 0.1° |
| C5 | C6 | C11 | C10 | 178.5° | 180.0° |
| C5 | C6 | C11 | C3 | 1.6° | 0.1° |
| C5 | C6 | C7 | H3 | 1.4° | 0.2° |
| N1 | C5 | C6 | C11 | 0.4° | 0.1° |
| C5 | N1 | C4 | C3 | 0.1° | 0.1° |
| C5 | N1 | C4 | H1 | 179.9° | 180.0° |
| C6 | C11 | C10 | C9 | 0.5° | 0.1° |
| C6 | C11 | C10 | C3 | 179.9° | 179.9° |
| C6 | C11 | C3 | C4 | 2.6° | 0.1° |
| C6 | C11 | C3 | N | 170.3° | 179.9° |
| C11 | C6 | C5 | H2 | 179.6° | 180.0° |
| C11 | C6 | C7 | H3 | 179.2° | 180.0° |
| C6 | C11 | C10 | H5 | 179.5° | 180.0° |
| N1 | C4 | C3 | C11 | 2.0° | 0.0° |
| N1 | C4 | C3 | H1 | 180.0° | 180.0° |
| N1 | C4 | C3 | N | 170.4° | 180.0° |
| C4 | N1 | C5 | H2 | 178.9° | 180.0° |
| C9 | C10 | C11 | H5 | 180.0° | 179.9° |
| C9 | C10 | C11 | C3 | 179.4° | 180.0° |
| C10 | C9 | C8 | H4 | 179.6° | 180.0° |
| C10 | C11 | C3 | C4 | 177.4° | 180.0° |
| C10 | C11 | C3 | N | 9.7° | 0.0° |
| C11 | C10 | C9 | H14 | 179.9° | 180.0° |
| C11 | C3 | C4 | N | 172.4° | 180.0° |
| C11 | C3 | N | C2 | 81.3° | 155.3° |
| C11 | C3 | C4 | H1 | 178.0° | 180.0° |
| C3 | C11 | C10 | H5 | 0.6° | 0.1° |
| C11 | C3 | N | H13 | 98.7° | 24.8° |
| C4 | C3 | N | C2 | 91.1° | 24.7° |
| C4 | C3 | N | H13 | 88.9° | 155.2° |
| C3 | N | C2 | H13 | 180.0° | 179.9° |
| C3 | N | C2 | C1 | 171.0° | 174.4° |
| C3 | N | C2 | O | 5.2° | 5.6° |
| N | C3 | C4 | H1 | 9.6° | 0.0° |
| N | C2 | C1 | C | 1.7° | 61.2° |
| N | C2 | C1 | O | 176.3° | 179.9° |
| N | C2 | C1 | C12 | 118.8° | 61.5° |
| N | C2 | C1 | C18 | 130.0° | 176.2° |
| C | C1 | C2 | C12 | 120.5° | 122.7° |
| C | C1 | C2 | C18 | 128.2° | 122.6° |
| C | C1 | C2 | O | 178.0° | 118.8° |
| C | C1 | C12 | C18 | 117.1° | 118.6° |
| C | C1 | C12 | O1 | 62.5° | 61.6° |
| C | C1 | C12 | N2 | 118.9° | 118.6° |
| C | C1 | C18 | C17 | 64.2° | 61.5° |
| C | C1 | C18 | C13 | 117.7° | 118.5° |
| C1 | C | H10 | H11 | 120.0° | 120.0° |
| C1 | C | H10 | H12 | 120.0° | 120.0° |
| C1 | C | H11 | H12 | 120.0° | 120.0° |
| C2 | C1 | C12 | C18 | 118.7° | 118.7° |
| C2 | C1 | C12 | O1 | 61.7° | 61.1° |
| C2 | C1 | C12 | N2 | 116.9° | 118.6° |
| C2 | C1 | C18 | C17 | 65.5° | 61.2° |
| C2 | C1 | C18 | C13 | 112.6° | 118.8° |
| C2 | C1 | C | H10 | 180.0° | 61.2° |
| C2 | C1 | C | H11 | 60.0° | 58.8° |
| C2 | C1 | C | H12 | 60.0° | 178.8° |
| C1 | C2 | N | H13 | 9.0° | 5.5° |
| O | C2 | C1 | C12 | 57.5° | 118.5° |
| O | C2 | C1 | C18 | 53.7° | 3.9° |
| O | C2 | N | H13 | 174.9° | 174.5° |
| C1 | C12 | O1 | N2 | 178.3° | 179.7° |
| C12 | C1 | C18 | C17 | 179.1° | 179.9° |
| C12 | C1 | C18 | C13 | 2.8° | 0.1° |
| C1 | C12 | N2 | C13 | 0.2° | 0.2° |
| C1 | C12 | N2 | H9 | 179.8° | 179.9° |
| C12 | C1 | C | H10 | 59.6° | 61.5° |
| C12 | C1 | C | H11 | 60.5° | 178.5° |
| C12 | C1 | C | H12 | 179.5° | 58.5° |
| C18 | C1 | C12 | O1 | 179.6° | 179.8° |
| C18 | C1 | C12 | N2 | 1.8° | 0.1° |
| C1 | C18 | C17 | C13 | 177.9° | 180.0° |
| C1 | C18 | C17 | C16 | 175.6° | 180.0° |
| C1 | C18 | C13 | N2 | 2.8° | 0.2° |
| C1 | C18 | C13 | C14 | 177.6° | 180.0° |
| C1 | C18 | C17 | H7 | 4.4° | 0.0° |
| C18 | C1 | C | H10 | 51.0° | 176.1° |
| C18 | C1 | C | H11 | 171.0° | 63.9° |
| C18 | C1 | C | H12 | 69.0° | 56.1° |
| O1 | C12 | N2 | C13 | 178.8° | 180.0° |
| O1 | C12 | N2 | H9 | 1.2° | 0.1° |
| C12 | N2 | C13 | C18 | 1.7° | 0.3° |
| C12 | N2 | C13 | H9 | 180.0° | 179.9° |
| C12 | N2 | C13 | C14 | 178.9° | 179.9° |
| C18 | C17 | C16 | H7 | 180.0° | 180.0° |
| C17 | C18 | C13 | N2 | 178.8° | 179.7° |
| C17 | C18 | C13 | C14 | 0.7° | 0.0° |
| C18 | C17 | C16 | CL | 173.6° | 180.0° |
| C18 | C17 | C16 | C15 | 2.5° | 0.1° |
| C13 | C18 | C17 | C16 | 2.4° | 0.0° |
| C18 | C13 | N2 | C14 | 179.5° | 179.7° |
| C18 | C13 | C14 | C15 | 1.0° | 0.1° |
| C13 | C18 | C17 | H7 | 177.7° | 180.0° |
| C18 | C13 | C14 | H8 | 179.0° | 180.0° |
| C18 | C13 | N2 | H9 | 178.3° | 179.8° |
| C17 | C16 | CL | C15 | 176.2° | 179.9° |
| C17 | C16 | C15 | C14 | 0.8° | 0.1° |
| C17 | C16 | C15 | H6 | 179.1° | 180.0° |
| N2 | C13 | C14 | C15 | 179.6° | 179.7° |
| N2 | C13 | C14 | H8 | 0.4° | 0.3° |
| C13 | C14 | C15 | C16 | 0.9° | 0.1° |
| C13 | C14 | C15 | H8 | 180.0° | 179.9° |
| C13 | C14 | C15 | H6 | 179.1° | 180.0° |
| C14 | C13 | N2 | H9 | 1.1° | 0.0° |
| CL | C16 | C15 | C14 | 175.2° | 180.0° |
| CL | C16 | C15 | H6 | 4.8° | 0.1° |
| CL | C16 | C17 | H7 | 6.4° | 0.1° |
| C16 | C15 | C14 | H6 | 180.0° | 179.9° |
| C15 | C16 | C17 | H7 | 177.5° | 180.0° |
| C16 | C15 | C14 | H8 | 179.1° | 180.0° |
| H3 | C7 | C8 | H4 | 0.1° | 0.1° |
| H4 | C8 | C9 | H14 | 0.4° | 0.0° |
| H5 | C10 | C9 | H14 | 0.2° | 0.1° |
| H6 | C15 | C14 | H8 | 0.9° | 0.1° |
| H10 | C | H11 | H12 | 120.0° | 120.0° |
