QML
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.53Å | 1.55Å | |
| C1 | C2 | sing | 1.51Å | 1.49Å | |
| C17 | C16 | doub | 1.36Å | 1.37Å | Aromatic |
| C17 | C18 | sing | 1.40Å | 1.42Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C19 | C18 | doub | 1.40Å | 1.42Å | Aromatic |
| C19 | N1 | sing | 1.31Å | 1.33Å | Aromatic |
| C18 | C13 | sing | 1.42Å | 1.42Å | Aromatic |
| C2 | O | doub | 1.21Å | 1.23Å | |
| C2 | N | sing | 1.35Å | 1.42Å | |
| C15 | C14 | doub | 1.36Å | 1.37Å | Aromatic |
| N1 | C20 | doub | 1.33Å | 1.34Å | Aromatic |
| C13 | C14 | sing | 1.40Å | 1.42Å | Aromatic |
| C13 | C12 | doub | 1.41Å | 1.43Å | Aromatic |
| C20 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | N | sing | 1.40Å | 1.45Å | |
| N | C3 | sing | 1.35Å | 1.42Å | |
| C3 | C4 | sing | 1.51Å | 1.53Å | |
| C3 | O1 | doub | 1.21Å | 1.22Å | |
| C4 | C5 | sing | 1.55Å | 1.53Å | |
| C4 | C7 | sing | 1.52Å | 1.51Å | |
| C5 | O2 | sing | 1.44Å | 1.45Å | |
| C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| O2 | C6 | sing | 1.36Å | 1.38Å | |
| C6 | C11 | doub | 1.39Å | 1.38Å | Aromatic |
| C9 | CL | sing | 1.74Å | 1.74Å | |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| 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 | |
| C20 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C14 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 109.9° | 109.4° |
| C | C1 | H10 | 109.4° | 109.4° |
| C | C1 | H11 | 109.4° | 109.4° |
| C1 | C | H12 | 109.5° | 109.5° |
| C1 | C | H13 | 109.5° | 109.5° |
| C1 | C | H14 | 109.5° | 109.5° |
| C1 | C2 | O | 120.7° | 120.1° |
| C1 | C2 | N | 118.0° | 120.0° |
| C2 | C1 | H10 | 109.4° | 109.5° |
| C2 | C1 | H11 | 109.4° | 109.5° |
| C16 | C17 | C18 | 120.7° | 119.5° |
| C17 | C16 | C15 | 120.5° | 121.1° |
| C16 | C17 | H7 | 119.7° | 120.3° |
| C17 | C16 | H16 | 119.7° | 119.5° |
| C17 | C18 | C19 | 123.2° | 122.0° |
| C17 | C18 | C13 | 119.0° | 119.3° |
| C18 | C17 | H7 | 119.7° | 120.2° |
| C16 | C15 | C14 | 120.7° | 121.0° |
| C16 | C15 | H6 | 119.7° | 119.6° |
| C15 | C16 | H16 | 119.8° | 119.4° |
| C18 | C19 | N1 | 124.4° | 120.2° |
| C19 | C18 | C13 | 117.8° | 118.8° |
| C18 | C19 | H15 | 117.8° | 119.9° |
| C19 | N1 | C20 | 117.5° | 122.8° |
| N1 | C19 | H15 | 117.8° | 119.9° |
| C18 | C13 | C14 | 118.0° | 119.6° |
| C18 | C13 | C12 | 117.5° | 118.2° |
| O | C2 | N | 121.3° | 119.9° |
| C2 | N | C12 | 119.0° | 120.0° |
| C2 | N | C3 | 124.1° | 120.0° |
| C15 | C14 | C13 | 121.0° | 119.5° |
| C14 | C15 | H6 | 119.6° | 119.5° |
| C15 | C14 | H17 | 119.5° | 120.2° |
| N1 | C20 | C12 | 124.5° | 121.6° |
| N1 | C20 | H8 | 117.8° | 119.2° |
| C14 | C13 | C12 | 124.5° | 122.2° |
| C13 | C14 | H17 | 119.5° | 120.3° |
| C13 | C12 | C20 | 118.3° | 118.4° |
| C13 | C12 | N | 119.3° | 120.8° |
| C20 | C12 | N | 121.8° | 120.8° |
| C12 | C20 | H8 | 117.7° | 119.2° |
| C12 | N | C3 | 116.7° | 120.0° |
| N | C3 | C4 | 118.4° | 120.0° |
| N | C3 | O1 | 119.8° | 120.0° |
| C4 | C3 | O1 | 121.8° | 120.0° |
| C3 | C4 | C5 | 112.7° | 110.9° |
| C3 | C4 | C7 | 118.1° | 111.0° |
| C3 | C4 | H1 | 107.9° | 110.9° |
| C5 | C4 | C7 | 101.5° | 101.9° |
| C4 | C5 | O2 | 105.5° | 102.8° |
| C5 | C4 | H1 | 108.0° | 110.9° |
| C4 | C5 | H2 | 110.5° | 110.7° |
| C4 | C5 | H3 | 110.5° | 110.7° |
| C4 | C7 | C8 | 131.4° | 132.2° |
| C4 | C7 | C6 | 108.9° | 107.1° |
| C7 | C4 | H1 | 108.1° | 111.0° |
| C5 | O2 | C6 | 109.7° | 109.3° |
| O2 | C5 | H2 | 110.5° | 110.8° |
| O2 | C5 | H3 | 110.4° | 110.8° |
| C8 | C7 | C6 | 119.3° | 120.8° |
| C7 | C8 | C9 | 118.5° | 120.0° |
| C7 | C8 | H4 | 120.7° | 120.0° |
| C7 | C6 | O2 | 110.6° | 111.2° |
| C7 | C6 | C11 | 122.2° | 118.9° |
| C8 | C9 | CL | 119.0° | 120.1° |
| C8 | C9 | C10 | 121.8° | 119.7° |
| C9 | C8 | H4 | 120.7° | 120.0° |
| O2 | C6 | C11 | 127.2° | 129.9° |
| C6 | C11 | C10 | 118.5° | 120.3° |
| C6 | C11 | H9 | 120.8° | 119.9° |
| CL | C9 | C10 | 119.1° | 120.1° |
| C9 | C10 | C11 | 119.5° | 120.3° |
| C9 | C10 | H5 | 120.2° | 119.9° |
| C11 | C10 | H5 | 120.2° | 119.8° |
| C10 | C11 | H9 | 120.7° | 119.8° |
| H2 | C5 | H3 | 109.5° | 110.8° |
| H10 | C1 | H11 | 109.4° | 109.5° |
| H12 | C | H13 | 109.5° | 109.4° |
| H12 | C | H14 | 109.4° | 109.4° |
| H13 | C | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | H10 | 120.1° | 119.9° |
| C | C1 | C2 | H11 | 120.1° | 120.0° |
| C | C1 | C2 | O | 77.2° | 5.2° |
| C | C1 | C2 | N | 102.8° | 174.8° |
| C | C1 | H10 | H11 | 119.8° | 119.9° |
| C1 | C | H12 | H13 | 120.0° | 120.0° |
| C1 | C | H12 | H14 | 120.0° | 120.0° |
| C1 | C | H13 | H14 | 120.0° | 120.1° |
| C1 | C2 | O | N | 179.9° | 180.0° |
| C1 | C2 | N | C12 | 11.3° | 175.2° |
| C1 | C2 | N | C3 | 173.8° | 4.7° |
| C2 | C1 | H10 | H11 | 119.8° | 120.1° |
| C2 | C1 | C | H12 | 180.0° | 60.0° |
| C2 | C1 | C | H13 | 60.0° | 180.0° |
| C2 | C1 | C | H14 | 60.0° | 60.0° |
| C16 | C17 | C18 | H7 | 180.0° | 179.9° |
| C17 | C16 | C15 | H16 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 178.5° | 179.9° |
| C16 | C17 | C18 | C13 | 0.1° | 0.0° |
| C17 | C16 | C15 | C14 | 0.1° | 0.0° |
| C17 | C16 | C15 | H6 | 179.9° | 180.0° |
| C18 | C17 | C16 | C15 | 0.0° | 0.0° |
| C17 | C18 | C19 | C13 | 178.7° | 180.0° |
| C17 | C18 | C19 | N1 | 177.9° | 180.0° |
| C17 | C18 | C13 | C14 | 0.3° | 0.0° |
| C17 | C18 | C13 | C12 | 179.1° | 180.0° |
| C17 | C18 | C19 | H15 | 2.1° | 0.0° |
| C18 | C17 | C16 | H16 | 180.0° | 180.0° |
| C16 | C15 | C14 | H6 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 0.3° | 0.0° |
| C15 | C16 | C17 | H7 | 180.0° | 180.0° |
| C16 | C15 | C14 | H17 | 179.7° | 179.9° |
| C18 | C19 | N1 | H15 | 180.0° | 180.0° |
| C18 | C19 | N1 | C20 | 0.9° | 0.0° |
| C19 | C18 | C13 | C14 | 178.4° | 180.0° |
| C19 | C18 | C13 | C12 | 0.4° | 0.0° |
| C19 | C18 | C17 | H7 | 1.5° | 0.0° |
| N1 | C19 | C18 | C13 | 0.8° | 0.0° |
| C19 | N1 | C20 | C12 | 0.3° | 0.0° |
| C19 | N1 | C20 | H8 | 179.7° | 180.0° |
| C18 | C13 | C14 | C15 | 0.4° | 0.0° |
| C18 | C13 | C14 | C12 | 178.8° | 180.0° |
| C18 | C13 | C12 | C20 | 1.5° | 0.1° |
| C18 | C13 | C12 | N | 173.0° | 180.0° |
| C13 | C18 | C17 | H7 | 179.9° | 180.0° |
| C13 | C18 | C19 | H15 | 179.2° | 180.0° |
| C18 | C13 | C14 | H17 | 179.6° | 179.9° |
| O | C2 | N | C12 | 168.8° | 4.8° |
| O | C2 | N | C3 | 6.1° | 175.2° |
| O | C2 | C1 | H10 | 162.8° | 114.8° |
| O | C2 | C1 | H11 | 42.9° | 125.1° |
| C2 | N | C12 | C13 | 90.3° | 90.0° |
| C2 | N | C12 | C20 | 98.5° | 90.1° |
| C2 | N | C12 | C3 | 175.3° | 180.0° |
| C2 | N | C3 | C4 | 0.6° | 175.2° |
| C2 | N | C3 | O1 | 177.7° | 4.8° |
| N | C2 | C1 | H10 | 17.3° | 65.2° |
| N | C2 | C1 | H11 | 137.2° | 54.9° |
| C15 | C14 | C13 | H17 | 180.0° | 179.9° |
| C15 | C14 | C13 | C12 | 179.2° | 180.0° |
| C14 | C15 | C16 | H16 | 179.9° | 180.0° |
| N1 | C20 | C12 | C13 | 1.5° | 0.0° |
| N1 | C20 | C12 | H8 | 180.0° | 180.0° |
| N1 | C20 | C12 | N | 172.8° | 180.0° |
| C20 | N1 | C19 | H15 | 179.1° | 180.0° |
| C14 | C13 | C12 | C20 | 177.3° | 179.9° |
| C14 | C13 | C12 | N | 5.8° | 0.0° |
| C13 | C14 | C15 | H6 | 179.7° | 180.0° |
| C13 | C12 | C20 | N | 171.3° | 179.9° |
| C13 | C12 | N | C3 | 85.0° | 90.0° |
| C13 | C12 | C20 | H8 | 178.5° | 180.0° |
| C12 | C13 | C14 | H17 | 0.8° | 0.1° |
| C20 | C12 | N | C3 | 86.2° | 90.0° |
| C12 | N | C3 | C4 | 175.6° | 4.8° |
| C12 | N | C3 | O1 | 7.3° | 175.3° |
| N | C12 | C20 | H8 | 7.2° | 0.0° |
| N | C3 | C4 | O1 | 177.0° | 179.9° |
| N | C3 | C4 | C5 | 107.9° | 90.8° |
| N | C3 | C4 | C7 | 134.2° | 156.7° |
| N | C3 | C4 | H1 | 11.2° | 32.9° |
| C3 | C4 | C5 | C7 | 127.3° | 118.2° |
| C3 | C4 | C5 | H1 | 119.1° | 123.7° |
| C3 | C4 | C7 | H1 | 122.9° | 123.7° |
| C3 | C4 | C5 | O2 | 108.7° | 143.5° |
| C3 | C4 | C7 | C8 | 67.3° | 46.4° |
| C3 | C4 | C7 | C6 | 105.4° | 133.5° |
| C3 | C4 | C5 | H2 | 10.7° | 25.1° |
| C3 | C4 | C5 | H3 | 132.0° | 98.2° |
| O1 | C3 | C4 | C5 | 75.1° | 89.3° |
| O1 | C3 | C4 | C7 | 42.8° | 23.2° |
| O1 | C3 | C4 | H1 | 165.8° | 147.0° |
| C5 | C4 | C7 | H1 | 113.4° | 118.1° |
| C4 | C5 | O2 | H2 | 119.4° | 118.3° |
| C4 | C5 | O2 | H3 | 119.4° | 118.3° |
| C5 | C4 | C7 | C8 | 169.0° | 164.6° |
| C5 | C4 | C7 | C6 | 18.2° | 15.4° |
| C4 | C5 | O2 | C6 | 13.6° | 27.8° |
| C4 | C5 | H2 | H3 | 121.9° | 123.3° |
| C7 | C4 | C5 | O2 | 18.6° | 25.3° |
| C4 | C7 | C8 | C6 | 172.1° | 179.9° |
| C4 | C7 | C8 | C9 | 168.9° | 179.6° |
| C4 | C7 | C6 | O2 | 11.0° | 1.1° |
| C4 | C7 | C6 | C11 | 170.0° | 179.5° |
| C7 | C4 | C5 | H2 | 138.0° | 93.0° |
| C7 | C4 | C5 | H3 | 100.7° | 143.7° |
| C4 | C7 | C8 | H4 | 11.1° | 0.4° |
| C5 | O2 | C6 | C7 | 1.9° | 19.1° |
| C5 | O2 | C6 | C11 | 177.1° | 161.6° |
| O2 | C5 | C4 | H1 | 132.2° | 92.8° |
| O2 | C5 | H2 | H3 | 121.8° | 123.3° |
| C7 | C8 | C9 | H4 | 180.0° | 180.0° |
| C8 | C7 | C6 | O2 | 175.3° | 179.0° |
| C8 | C7 | C6 | C11 | 3.8° | 0.5° |
| C7 | C8 | C9 | CL | 174.5° | 180.0° |
| C7 | C8 | C9 | C10 | 1.2° | 0.0° |
| C8 | C7 | C4 | H1 | 55.6° | 77.3° |
| C6 | C7 | C8 | C9 | 3.2° | 0.3° |
| C7 | C6 | O2 | C11 | 179.0° | 179.3° |
| C7 | C6 | C11 | C10 | 2.2° | 0.3° |
| C6 | C7 | C4 | H1 | 131.7° | 102.7° |
| C6 | C7 | C8 | H4 | 176.8° | 179.7° |
| C7 | C6 | C11 | H9 | 177.8° | 179.7° |
| C8 | C9 | CL | C10 | 175.9° | 180.0° |
| C8 | C9 | C10 | C11 | 0.3° | 0.2° |
| C8 | C9 | C10 | H5 | 179.7° | 179.8° |
| O2 | C6 | C11 | C10 | 176.7° | 179.0° |
| C6 | O2 | C5 | H2 | 133.0° | 90.5° |
| C6 | O2 | C5 | H3 | 105.7° | 146.1° |
| O2 | C6 | C11 | H9 | 3.3° | 1.0° |
| C6 | C11 | C10 | C9 | 0.1° | 0.1° |
| C6 | C11 | C10 | H9 | 180.0° | 180.0° |
| C6 | C11 | C10 | H5 | 179.9° | 180.0° |
| CL | C9 | C10 | C11 | 176.1° | 179.8° |
| CL | C9 | C8 | H4 | 5.4° | 0.0° |
| CL | C9 | C10 | H5 | 3.9° | 0.1° |
| C9 | C10 | C11 | H5 | 180.0° | 179.9° |
| C10 | C9 | C8 | H4 | 178.8° | 180.0° |
| C9 | C10 | C11 | H9 | 179.9° | 179.9° |
| H1 | C4 | C5 | H2 | 108.4° | 148.8° |
| H1 | C4 | C5 | H3 | 12.9° | 25.5° |
| H5 | C10 | C11 | H9 | 0.1° | 0.0° |
| H6 | C15 | C16 | H16 | 0.2° | 0.0° |
| H6 | C15 | C14 | H17 | 0.4° | 0.1° |
| H7 | C17 | C16 | H16 | 0.0° | 0.1° |
| H10 | C1 | C | H12 | 59.9° | 60.0° |
| H10 | C1 | C | H13 | 60.1° | 60.0° |
| H10 | C1 | C | H14 | 179.9° | 180.0° |
| H11 | C1 | C | H12 | 59.9° | 180.0° |
| H11 | C1 | C | H13 | 180.0° | 60.0° |
| H11 | C1 | C | H14 | 60.0° | 60.1° |
| H12 | C | H13 | H14 | 120.0° | 119.9° |
