Q1R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | N7 | sing | 1.40Å | 1.35Å | |
| N7 | C5 | sing | 1.35Å | 1.36Å | |
| C5 | C4 | sing | 1.48Å | 1.52Å | |
| C5 | O6 | doub | 1.21Å | 1.25Å | |
| C8 | C4 | doub | 1.40Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| CL10 | C9 | sing | 1.74Å | 1.71Å | |
| C4 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C9 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | doub | 1.39Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.40Å | 1.38Å | Aromatic |
| C2 | C11 | sing | 1.48Å | 1.52Å | |
| N13 | C11 | sing | 1.35Å | 1.33Å | |
| N13 | C20 | sing | 1.47Å | 1.46Å | |
| C11 | O12 | doub | 1.22Å | 1.23Å | |
| C20 | C21 | sing | 1.51Å | 1.51Å | |
| C21 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C26 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C25 | C24 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C20 | H4 | sing | 1.09Å | 1.10Å | |
| C20 | H5 | sing | 1.09Å | 1.10Å | |
| C22 | H6 | sing | 1.08Å | 1.08Å | |
| C24 | H7 | sing | 1.08Å | 1.08Å | |
| C26 | H8 | sing | 1.08Å | 1.08Å | |
| C23 | H9 | sing | 1.08Å | 1.08Å | |
| C25 | H10 | sing | 1.08Å | 1.08Å | |
| N13 | H11 | sing | 0.97Å | 1.00Å | |
| C3 | H12 | sing | 1.08Å | 1.08Å | |
| C1 | H13 | sing | 1.08Å | 1.08Å | |
| N7 | H14 | sing | 0.97Å | 1.00Å | |
| C16 | H15 | sing | 1.08Å | 1.08Å | |
| C18 | H16 | sing | 1.08Å | 1.08Å | |
| C19 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C16 | C15 | 121.8° | 120.1° |
| C16 | C17 | C18 | 119.4° | 120.2° |
| C16 | C17 | H3 | 120.3° | 119.9° |
| C17 | C16 | H15 | 119.1° | 120.0° |
| C16 | C15 | C14 | 119.5° | 119.9° |
| C16 | C15 | H2 | 120.3° | 120.1° |
| C15 | C16 | H15 | 119.1° | 119.9° |
| C17 | C18 | C19 | 118.9° | 120.1° |
| C18 | C17 | H3 | 120.3° | 119.9° |
| C17 | C18 | H16 | 120.5° | 120.0° |
| C15 | C14 | C19 | 118.1° | 119.9° |
| C15 | C14 | N7 | 119.1° | 120.1° |
| C14 | C15 | H2 | 120.2° | 120.0° |
| C18 | C19 | C14 | 122.4° | 119.9° |
| C19 | C18 | H16 | 120.6° | 119.9° |
| C18 | C19 | H17 | 118.8° | 120.1° |
| C19 | C14 | N7 | 122.9° | 120.1° |
| C14 | C19 | H17 | 118.8° | 120.0° |
| C14 | N7 | C5 | 123.3° | 120.0° |
| C14 | N7 | H14 | 118.4° | 120.0° |
| N7 | C5 | C4 | 115.4° | 120.0° |
| N7 | C5 | O6 | 127.8° | 120.0° |
| C5 | N7 | H14 | 118.4° | 120.0° |
| C4 | C5 | O6 | 116.8° | 120.0° |
| C5 | C4 | C8 | 120.6° | 120.1° |
| C5 | C4 | C3 | 117.9° | 120.1° |
| C4 | C8 | C9 | 116.6° | 120.1° |
| C8 | C4 | C3 | 121.5° | 119.9° |
| C4 | C8 | H1 | 121.7° | 120.0° |
| C8 | C9 | CL10 | 119.7° | 119.9° |
| C8 | C9 | C1 | 122.5° | 120.3° |
| C9 | C8 | H1 | 121.7° | 119.9° |
| CL10 | C9 | C1 | 117.7° | 119.8° |
| C4 | C3 | C2 | 120.6° | 119.8° |
| C4 | C3 | H12 | 119.7° | 120.1° |
| C9 | C1 | C2 | 120.0° | 120.1° |
| C9 | C1 | H13 | 120.0° | 120.0° |
| C3 | C2 | C1 | 118.8° | 119.9° |
| C3 | C2 | C11 | 120.3° | 120.1° |
| C2 | C3 | H12 | 119.7° | 120.1° |
| C1 | C2 | C11 | 120.9° | 120.1° |
| C2 | C1 | H13 | 120.0° | 119.9° |
| C2 | C11 | N13 | 115.9° | 120.0° |
| C2 | C11 | O12 | 120.5° | 120.0° |
| C11 | N13 | C20 | 119.9° | 120.0° |
| N13 | C11 | O12 | 123.6° | 120.1° |
| C11 | N13 | H11 | 120.1° | 120.1° |
| N13 | C20 | C21 | 109.4° | 109.5° |
| N13 | C20 | H4 | 109.5° | 109.5° |
| N13 | C20 | H5 | 109.5° | 109.4° |
| C20 | N13 | H11 | 120.1° | 119.9° |
| C20 | C21 | C22 | 118.9° | 120.0° |
| C20 | C21 | C26 | 119.8° | 120.0° |
| C21 | C20 | H4 | 109.5° | 109.5° |
| C21 | C20 | H5 | 109.5° | 109.5° |
| C22 | C21 | C26 | 121.4° | 120.0° |
| C21 | C22 | C23 | 119.4° | 120.0° |
| C21 | C22 | H6 | 120.3° | 120.0° |
| C21 | C26 | C25 | 118.8° | 120.0° |
| C21 | C26 | H8 | 120.6° | 120.0° |
| C22 | C23 | C24 | 119.4° | 120.0° |
| C23 | C22 | H6 | 120.3° | 120.0° |
| C22 | C23 | H9 | 120.3° | 120.0° |
| C26 | C25 | C24 | 120.5° | 120.0° |
| C25 | C26 | H8 | 120.6° | 120.0° |
| C26 | C25 | H10 | 119.7° | 120.0° |
| C23 | C24 | C25 | 120.4° | 120.0° |
| C23 | C24 | H7 | 119.8° | 120.0° |
| C24 | C23 | H9 | 120.3° | 120.0° |
| C25 | C24 | H7 | 119.8° | 120.0° |
| C24 | C25 | H10 | 119.8° | 120.0° |
| H4 | C20 | H5 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C16 | C15 | H15 | 180.0° | 179.9° |
| C16 | C17 | C18 | H3 | 180.0° | 179.2° |
| C17 | C16 | C15 | C14 | 0.9° | 0.0° |
| C16 | C17 | C18 | C19 | 0.2° | 0.8° |
| C17 | C16 | C15 | H2 | 179.1° | 179.7° |
| C16 | C17 | C18 | H16 | 179.8° | 179.1° |
| C15 | C16 | C17 | C18 | 0.3° | 0.6° |
| C16 | C15 | C14 | H2 | 180.0° | 179.7° |
| C16 | C15 | C14 | C19 | 0.8° | 0.3° |
| C16 | C15 | C14 | N7 | 179.5° | 179.7° |
| C15 | C16 | C17 | H3 | 179.6° | 179.8° |
| C17 | C18 | C19 | H16 | 180.0° | 179.9° |
| C17 | C18 | C19 | C14 | 0.3° | 0.5° |
| C18 | C17 | C16 | H15 | 179.6° | 179.5° |
| C17 | C18 | C19 | H17 | 179.7° | 179.5° |
| C15 | C14 | C19 | C18 | 0.2° | 0.0° |
| C15 | C14 | C19 | N7 | 179.6° | 179.9° |
| C15 | C14 | N7 | C5 | 141.2° | 144.9° |
| C15 | C14 | N7 | H14 | 38.8° | 35.0° |
| C14 | C15 | C16 | H15 | 179.1° | 180.0° |
| C15 | C14 | C19 | H17 | 179.7° | 180.0° |
| C18 | C19 | C14 | H17 | 180.0° | 180.0° |
| C18 | C19 | C14 | N7 | 179.9° | 179.9° |
| C19 | C18 | C17 | H3 | 179.8° | 180.0° |
| C19 | C14 | N7 | C5 | 39.2° | 35.2° |
| C19 | C14 | C15 | H2 | 179.2° | 180.0° |
| C19 | C14 | N7 | H14 | 140.8° | 144.9° |
| C14 | C19 | C18 | H16 | 179.7° | 179.4° |
| C14 | N7 | C5 | H14 | 180.0° | 179.9° |
| C14 | N7 | C5 | C4 | 177.4° | 175.3° |
| C14 | N7 | C5 | O6 | 3.6° | 4.7° |
| N7 | C14 | C15 | H2 | 0.4° | 0.1° |
| N7 | C14 | C19 | H17 | 0.1° | 0.1° |
| N7 | C5 | C4 | O6 | 179.1° | 180.0° |
| N7 | C5 | C4 | C8 | 46.7° | 0.3° |
| N7 | C5 | C4 | C3 | 135.0° | 180.0° |
| C5 | C4 | C8 | C3 | 178.3° | 179.7° |
| C5 | C4 | C8 | C9 | 179.1° | 179.8° |
| C5 | C4 | C3 | C2 | 178.6° | 180.0° |
| C5 | C4 | C8 | H1 | 0.9° | 0.3° |
| C5 | C4 | C3 | H12 | 1.4° | 0.0° |
| C4 | C5 | N7 | H14 | 2.6° | 4.6° |
| O6 | C5 | C4 | C8 | 132.4° | 179.7° |
| O6 | C5 | C4 | C3 | 45.9° | 0.0° |
| O6 | C5 | N7 | H14 | 176.4° | 175.4° |
| C4 | C8 | C9 | H1 | 180.0° | 179.9° |
| C4 | C8 | C9 | CL10 | 179.7° | 179.9° |
| C4 | C8 | C9 | C1 | 1.0° | 0.1° |
| C8 | C4 | C3 | C2 | 0.3° | 0.3° |
| C8 | C4 | C3 | H12 | 179.7° | 179.7° |
| C8 | C9 | CL10 | C1 | 179.4° | 180.0° |
| C9 | C8 | C4 | C3 | 0.9° | 0.1° |
| C8 | C9 | C1 | C2 | 0.5° | 0.3° |
| C8 | C9 | C1 | H13 | 179.5° | 179.7° |
| CL10 | C9 | C1 | C2 | 179.9° | 179.7° |
| CL10 | C9 | C8 | H1 | 0.3° | 0.0° |
| CL10 | C9 | C1 | H13 | 0.1° | 0.3° |
| C4 | C3 | C2 | H12 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.2° | 0.5° |
| C4 | C3 | C2 | C11 | 179.3° | 180.0° |
| C3 | C4 | C8 | H1 | 179.2° | 180.0° |
| C9 | C1 | C2 | C3 | 0.1° | 0.5° |
| C9 | C1 | C2 | H13 | 180.0° | 180.0° |
| C9 | C1 | C2 | C11 | 179.2° | 180.0° |
| C1 | C9 | C8 | H1 | 179.1° | 180.0° |
| C3 | C2 | C1 | C11 | 179.1° | 179.5° |
| C3 | C2 | C11 | N13 | 143.3° | 180.0° |
| C3 | C2 | C11 | O12 | 35.5° | 0.1° |
| C3 | C2 | C1 | H13 | 179.9° | 179.5° |
| C1 | C2 | C11 | N13 | 35.7° | 0.6° |
| C1 | C2 | C11 | O12 | 145.4° | 179.5° |
| C1 | C2 | C3 | H12 | 179.8° | 179.5° |
| C2 | C11 | N13 | O12 | 178.8° | 179.9° |
| C2 | C11 | N13 | C20 | 177.7° | 180.0° |
| C2 | C11 | N13 | H11 | 2.2° | 0.0° |
| C11 | C2 | C3 | H12 | 0.7° | 0.0° |
| C11 | C2 | C1 | H13 | 0.8° | 0.0° |
| C11 | N13 | C20 | H11 | 180.0° | 180.0° |
| C11 | N13 | C20 | C21 | 104.1° | 180.0° |
| C11 | N13 | C20 | H4 | 15.9° | 60.0° |
| C11 | N13 | C20 | H5 | 135.9° | 59.9° |
| C20 | N13 | C11 | O12 | 1.1° | 0.0° |
| N13 | C20 | C21 | H4 | 120.0° | 120.0° |
| N13 | C20 | C21 | H5 | 120.0° | 120.0° |
| N13 | C20 | C21 | C22 | 138.4° | 90.0° |
| N13 | C20 | C21 | C26 | 42.4° | 90.3° |
| N13 | C20 | H4 | H5 | 120.1° | 119.9° |
| O12 | C11 | N13 | H11 | 178.9° | 180.0° |
| C20 | C21 | C22 | C26 | 179.1° | 179.7° |
| C20 | C21 | C22 | C23 | 180.0° | 180.0° |
| C20 | C21 | C26 | C25 | 179.5° | 180.0° |
| C21 | C20 | H4 | H5 | 120.0° | 120.1° |
| C20 | C21 | C22 | H6 | 0.0° | 0.1° |
| C20 | C21 | C26 | H8 | 0.5° | 0.0° |
| C21 | C20 | N13 | H11 | 75.9° | 0.0° |
| C21 | C22 | C23 | H6 | 180.0° | 179.9° |
| C22 | C21 | C26 | C25 | 0.4° | 0.3° |
| C21 | C22 | C23 | C24 | 0.2° | 0.1° |
| C22 | C21 | C20 | H4 | 101.6° | 150.0° |
| C22 | C21 | C20 | H5 | 18.4° | 30.0° |
| C22 | C21 | C26 | H8 | 179.6° | 179.7° |
| C21 | C22 | C23 | H9 | 179.8° | 180.0° |
| C26 | C21 | C22 | C23 | 0.8° | 0.3° |
| C21 | C26 | C25 | H8 | 180.0° | 180.0° |
| C21 | C26 | C25 | C24 | 0.7° | 0.0° |
| C26 | C21 | C20 | H4 | 77.6° | 29.7° |
| C26 | C21 | C20 | H5 | 162.4° | 149.7° |
| C26 | C21 | C22 | H6 | 179.1° | 179.7° |
| C21 | C26 | C25 | H10 | 179.4° | 180.0° |
| C22 | C23 | C24 | H9 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 0.8° | 0.3° |
| C22 | C23 | C24 | H7 | 179.2° | 180.0° |
| C26 | C25 | C24 | C23 | 1.3° | 0.3° |
| C26 | C25 | C24 | H10 | 180.0° | 179.9° |
| C26 | C25 | C24 | H7 | 178.7° | 179.9° |
| C23 | C24 | C25 | H7 | 180.0° | 179.7° |
| C24 | C23 | C22 | H6 | 179.8° | 180.0° |
| C23 | C24 | C25 | H10 | 178.8° | 179.8° |
| C24 | C25 | C26 | H8 | 179.3° | 180.0° |
| C25 | C24 | C23 | H9 | 179.2° | 179.7° |
| H2 | C15 | C16 | H15 | 0.9° | 0.2° |
| H3 | C17 | C16 | H15 | 0.4° | 0.3° |
| H3 | C17 | C18 | H16 | 0.2° | 0.1° |
| H4 | C20 | N13 | H11 | 164.1° | 120.0° |
| H5 | C20 | N13 | H11 | 44.1° | 120.0° |
| H6 | C22 | C23 | H9 | 0.2° | 0.0° |
| H7 | C24 | C23 | H9 | 0.8° | 0.0° |
| H7 | C24 | C25 | H10 | 1.3° | 0.0° |
| H8 | C26 | C25 | H10 | 0.7° | 0.1° |
| H16 | C18 | C19 | H17 | 0.2° | 0.6° |
