Q2X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C20 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | N | sing | 1.40Å | 1.34Å | |
| C15 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| N | C6 | sing | 1.35Å | 1.37Å | |
| C5 | C | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.41Å | Aromatic |
| C6 | C4 | sing | 1.48Å | 1.41Å | |
| C6 | O | doub | 1.22Å | 1.22Å | |
| C | C1 | sing | 1.38Å | 1.41Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C2 | doub | 1.40Å | 1.37Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C7 | sing | 1.48Å | 1.41Å | |
| C7 | N1 | sing | 1.35Å | 1.35Å | |
| C7 | O1 | doub | 1.22Å | 1.24Å | |
| N1 | C8 | sing | 1.47Å | 1.48Å | |
| C13 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.51Å | 1.39Å | |
| C9 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C17 | H7 | sing | 1.08Å | 1.08Å | |
| C20 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C3 | H12 | sing | 1.08Å | 1.08Å | |
| C | H14 | sing | 1.08Å | 1.08Å | |
| N | H15 | sing | 0.97Å | 1.00Å | |
| C18 | H16 | sing | 1.08Å | 1.08Å | |
| C19 | H17 | sing | 1.08Å | 1.08Å | |
| C16 | H18 | sing | 1.08Å | 1.08Å | |
| C5 | CL1 | sing | 1.74Å | 10.94Å | |
| C1 | H2 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | C18 | C17 | 121.5° | 120.1° |
| C18 | C19 | C20 | 119.0° | 120.2° |
| C19 | C18 | H16 | 119.2° | 120.0° |
| C18 | C19 | H17 | 120.5° | 120.0° |
| C18 | C17 | C15 | 119.4° | 119.9° |
| C18 | C17 | H7 | 120.3° | 120.1° |
| C17 | C18 | H16 | 119.2° | 119.9° |
| C19 | C20 | C16 | 119.7° | 120.0° |
| C19 | C20 | H8 | 120.1° | 120.0° |
| C20 | C19 | H17 | 120.5° | 119.9° |
| C17 | C15 | N | 119.6° | 120.0° |
| C17 | C15 | C16 | 119.0° | 119.9° |
| C15 | C17 | H7 | 120.3° | 120.0° |
| C20 | C16 | C15 | 121.3° | 119.9° |
| C16 | C20 | H8 | 120.1° | 119.9° |
| C20 | C16 | H18 | 119.3° | 120.0° |
| N | C15 | C16 | 121.3° | 120.1° |
| C15 | N | C6 | 121.2° | 120.0° |
| C15 | N | H15 | 119.4° | 119.9° |
| C15 | C16 | H18 | 119.4° | 120.1° |
| N | C6 | C4 | 113.7° | 120.0° |
| N | C6 | O | 124.8° | 120.0° |
| C6 | N | H15 | 119.4° | 120.0° |
| C | C5 | C4 | 114.2° | 120.1° |
| C5 | C | C1 | 124.4° | 120.3° |
| C5 | C | H14 | 117.8° | 119.9° |
| C | C5 | CL1 | 78.2° | 120.0° |
| C5 | C4 | C6 | 121.6° | 120.1° |
| C5 | C4 | C3 | 121.4° | 119.8° |
| C4 | C5 | CL1 | 152.9° | 119.9° |
| C4 | C6 | O | 120.4° | 120.0° |
| C6 | C4 | C3 | 116.9° | 120.1° |
| C | C1 | C2 | 120.8° | 120.2° |
| C1 | C | H14 | 117.8° | 119.8° |
| C | C1 | H2 | 119.6° | 119.9° |
| C4 | C3 | C2 | 122.8° | 119.7° |
| C4 | C3 | H12 | 118.6° | 120.2° |
| C1 | C2 | C3 | 116.3° | 119.9° |
| C1 | C2 | C7 | 124.0° | 120.1° |
| C2 | C1 | H2 | 119.6° | 119.9° |
| C3 | C2 | C7 | 119.7° | 120.1° |
| C2 | C3 | H12 | 118.6° | 120.1° |
| C2 | C7 | N1 | 115.4° | 120.0° |
| C2 | C7 | O1 | 121.1° | 120.0° |
| N1 | C7 | O1 | 123.5° | 120.0° |
| C7 | N1 | C8 | 123.9° | 120.0° |
| C7 | N1 | H1 | 118.0° | 120.0° |
| N1 | C8 | C9 | 109.5° | 109.5° |
| C8 | N1 | H1 | 118.0° | 119.9° |
| N1 | C8 | H3 | 109.4° | 109.4° |
| N1 | C8 | H4 | 109.4° | 109.4° |
| C14 | C13 | C12 | 120.3° | 120.0° |
| C13 | C14 | C9 | 120.3° | 120.0° |
| C14 | C13 | H6 | 119.9° | 120.0° |
| C13 | C14 | H9 | 119.9° | 120.0° |
| C13 | C12 | C11 | 119.5° | 120.0° |
| C12 | C13 | H6 | 119.8° | 120.1° |
| C13 | C12 | H10 | 120.2° | 120.0° |
| C14 | C9 | C8 | 122.0° | 120.0° |
| C14 | C9 | C10 | 118.8° | 120.0° |
| C9 | C14 | H9 | 119.9° | 120.0° |
| C12 | C11 | C10 | 119.8° | 120.0° |
| C11 | C12 | H10 | 120.2° | 120.0° |
| C12 | C11 | H11 | 120.1° | 120.0° |
| C8 | C9 | C10 | 119.2° | 120.0° |
| C9 | C8 | H3 | 109.5° | 109.5° |
| C9 | C8 | H4 | 109.5° | 109.5° |
| C9 | C10 | C11 | 121.2° | 120.0° |
| C9 | C10 | H5 | 119.4° | 120.0° |
| C11 | C10 | H5 | 119.4° | 120.0° |
| C10 | C11 | H11 | 120.1° | 120.0° |
| H3 | C8 | H4 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | C18 | C17 | H16 | 180.0° | 180.0° |
| C18 | C19 | C20 | H17 | 180.0° | 180.0° |
| C19 | C18 | C17 | C15 | 1.2° | 0.0° |
| C18 | C19 | C20 | C16 | 1.4° | 0.3° |
| C19 | C18 | C17 | H7 | 178.7° | 180.0° |
| C18 | C19 | C20 | H8 | 178.6° | 179.7° |
| C17 | C18 | C19 | C20 | 0.5° | 0.0° |
| C18 | C17 | C15 | H7 | 180.0° | 180.0° |
| C18 | C17 | C15 | N | 178.7° | 179.9° |
| C18 | C17 | C15 | C16 | 2.0° | 0.2° |
| C17 | C18 | C19 | H17 | 179.5° | 180.0° |
| C19 | C20 | C16 | H8 | 180.0° | 179.4° |
| C19 | C20 | C16 | C15 | 0.6° | 0.6° |
| C20 | C19 | C18 | H16 | 179.4° | 179.9° |
| C19 | C20 | C16 | H18 | 179.4° | 179.7° |
| C17 | C15 | C16 | C20 | 1.2° | 0.5° |
| C17 | C15 | N | C16 | 176.6° | 179.7° |
| C17 | C15 | N | C6 | 102.7° | 33.6° |
| C17 | C15 | N | H15 | 77.3° | 146.6° |
| C15 | C17 | C18 | H16 | 178.8° | 180.0° |
| C17 | C15 | C16 | H18 | 178.9° | 179.8° |
| C20 | C16 | C15 | N | 177.8° | 179.8° |
| C20 | C16 | C15 | H18 | 180.0° | 179.7° |
| C16 | C20 | C19 | H17 | 178.6° | 179.7° |
| C15 | N | C6 | H15 | 180.0° | 179.8° |
| C15 | N | C6 | C4 | 176.4° | 174.8° |
| C15 | N | C6 | O | 8.3° | 5.2° |
| N | C15 | C17 | H7 | 1.2° | 0.0° |
| N | C15 | C16 | H18 | 2.2° | 0.1° |
| C16 | C15 | N | C6 | 80.7° | 146.8° |
| C16 | C15 | C17 | H7 | 177.9° | 179.7° |
| C15 | C16 | C20 | H8 | 179.4° | 180.0° |
| C16 | C15 | N | H15 | 99.3° | 33.1° |
| N | C6 | C4 | C5 | 63.9° | 179.8° |
| N | C6 | C4 | O | 168.7° | 179.9° |
| N | C6 | C4 | C3 | 111.5° | 0.0° |
| C | C5 | C4 | CL1 | 112.8° | 179.9° |
| C | C5 | C4 | C6 | 177.5° | 179.7° |
| C5 | C | C1 | H14 | 180.0° | 179.9° |
| C | C5 | C4 | C3 | 2.3° | 0.0° |
| C5 | C | C1 | C2 | 0.4° | 0.0° |
| C5 | C | C1 | H2 | 179.6° | 180.0° |
| C5 | C4 | C6 | C3 | 175.4° | 179.8° |
| C5 | C4 | C6 | O | 127.4° | 0.3° |
| C4 | C5 | C | C1 | 1.5° | 0.0° |
| C5 | C4 | C3 | C2 | 1.3° | 0.1° |
| C5 | C4 | C3 | H12 | 178.7° | 180.0° |
| C4 | C5 | C | H14 | 178.5° | 179.9° |
| C6 | C4 | C3 | C2 | 176.8° | 179.7° |
| C6 | C4 | C3 | H12 | 3.2° | 0.2° |
| C4 | C6 | N | H15 | 3.6° | 5.4° |
| C6 | C4 | C5 | CL1 | 69.7° | 0.2° |
| O | C6 | C4 | C3 | 57.1° | 180.0° |
| O | C6 | N | H15 | 171.7° | 174.7° |
| C | C1 | C2 | H2 | 180.0° | 180.0° |
| C | C1 | C2 | C3 | 1.5° | 0.1° |
| C | C1 | C2 | C7 | 179.3° | 180.0° |
| C1 | C | C5 | CL1 | 156.1° | 179.9° |
| C4 | C3 | C2 | C1 | 0.7° | 0.1° |
| C4 | C3 | C2 | H12 | 180.0° | 179.9° |
| C4 | C3 | C2 | C7 | 179.9° | 180.0° |
| C3 | C4 | C5 | CL1 | 115.1° | 180.0° |
| C1 | C2 | C3 | C7 | 179.2° | 179.9° |
| C1 | C2 | C7 | N1 | 37.6° | 0.1° |
| C1 | C2 | C7 | O1 | 144.7° | 180.0° |
| C1 | C2 | C3 | H12 | 179.3° | 180.0° |
| C2 | C1 | C | H14 | 179.6° | 179.9° |
| C3 | C2 | C7 | N1 | 143.2° | 180.0° |
| C3 | C2 | C7 | O1 | 34.5° | 0.1° |
| C3 | C2 | C1 | H2 | 178.5° | 179.9° |
| C2 | C7 | N1 | O1 | 177.6° | 179.9° |
| C2 | C7 | N1 | C8 | 178.8° | 180.0° |
| C2 | C7 | N1 | H1 | 1.1° | 0.2° |
| C7 | C2 | C3 | H12 | 0.1° | 0.1° |
| C7 | C2 | C1 | H2 | 0.7° | 0.0° |
| C7 | N1 | C8 | H1 | 180.0° | 179.7° |
| C7 | N1 | C8 | C9 | 108.7° | 179.7° |
| C7 | N1 | C8 | H3 | 11.4° | 60.2° |
| C7 | N1 | C8 | H4 | 131.3° | 59.7° |
| O1 | C7 | N1 | C8 | 1.2° | 0.0° |
| O1 | C7 | N1 | H1 | 178.8° | 179.7° |
| N1 | C8 | C9 | C14 | 40.9° | 90.0° |
| N1 | C8 | C9 | H3 | 120.0° | 120.0° |
| N1 | C8 | C9 | H4 | 120.0° | 120.0° |
| N1 | C8 | C9 | C10 | 140.6° | 90.0° |
| N1 | C8 | H3 | H4 | 120.0° | 119.9° |
| C14 | C13 | C12 | H6 | 180.0° | 179.7° |
| C13 | C14 | C9 | H9 | 180.0° | 179.8° |
| C14 | C13 | C12 | C11 | 1.3° | 0.3° |
| C13 | C14 | C9 | C8 | 180.0° | 180.0° |
| C13 | C14 | C9 | C10 | 1.5° | NaN° |
| C14 | C13 | C12 | H10 | 178.7° | 180.0° |
| C12 | C13 | C14 | C9 | 1.9° | 0.3° |
| C13 | C12 | C11 | H10 | 180.0° | 179.7° |
| C13 | C12 | C11 | C10 | 0.4° | 0.0° |
| C12 | C13 | C14 | H9 | 178.2° | 179.9° |
| C13 | C12 | C11 | H11 | 179.5° | 180.0° |
| C14 | C9 | C8 | C10 | 178.5° | 180.0° |
| C14 | C9 | C10 | C11 | 0.7° | 0.3° |
| C14 | C9 | C8 | H3 | 79.1° | 30.0° |
| C14 | C9 | C8 | H4 | 160.9° | 150.0° |
| C14 | C9 | C10 | H5 | 179.3° | 180.0° |
| C9 | C14 | C13 | H6 | 178.1° | 180.0° |
| C12 | C11 | C10 | C9 | 0.1° | 0.3° |
| C12 | C11 | C10 | H11 | 180.0° | 180.0° |
| C12 | C11 | C10 | H5 | 179.9° | 180.0° |
| C11 | C12 | C13 | H6 | 178.7° | 180.0° |
| C8 | C9 | C10 | C11 | 179.2° | 179.7° |
| C9 | C8 | N1 | H1 | 71.3° | 0.0° |
| C9 | C8 | H3 | H4 | 120.0° | 120.1° |
| C8 | C9 | C10 | H5 | 0.8° | 0.0° |
| C8 | C9 | C14 | H9 | 0.0° | 0.2° |
| C9 | C10 | C11 | H5 | 180.0° | 179.7° |
| C10 | C9 | C8 | H3 | 99.4° | 150.0° |
| C10 | C9 | C8 | H4 | 20.6° | 30.0° |
| C10 | C9 | C14 | H9 | 178.5° | 179.8° |
| C9 | C10 | C11 | H11 | 179.8° | 179.7° |
| C10 | C11 | C12 | H10 | 179.5° | 179.7° |
| H1 | N1 | C8 | H3 | 168.7° | 120.0° |
| H1 | N1 | C8 | H4 | 48.7° | 120.0° |
| H5 | C10 | C11 | H11 | 0.1° | 0.0° |
| H6 | C13 | C14 | H9 | 1.8° | 0.2° |
| H6 | C13 | C12 | H10 | 1.3° | 0.3° |
| H7 | C17 | C18 | H16 | 1.2° | 0.1° |
| H8 | C20 | C19 | H17 | 1.4° | 0.3° |
| H8 | C20 | C16 | H18 | 0.6° | 0.3° |
| H10 | C12 | C11 | H11 | 0.5° | 0.3° |
| H14 | C | C5 | CL1 | 23.9° | 0.0° |
| H14 | C | C1 | H2 | 0.4° | 0.1° |
| H16 | C18 | C19 | H17 | 0.6° | 0.0° |
