Q0B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.36Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.36Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.41Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.41Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.42Å | 1.49Å | Aromatic |
| C4 | N13 | sing | 1.34Å | 1.35Å | Aromatic |
| C5 | N7 | sing | 1.34Å | 1.35Å | Aromatic |
| N13 | C12 | doub | 1.32Å | 1.35Å | Aromatic |
| N7 | C8 | doub | 1.32Å | 1.35Å | Aromatic |
| C12 | C8 | sing | 1.47Å | 1.49Å | Aromatic |
| C12 | N11 | sing | 1.38Å | 1.35Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.47Å | 1.49Å | Aromatic |
| C40 | C39 | sing | 1.53Å | 1.51Å | |
| C14 | N11 | sing | 1.40Å | 1.33Å | |
| C14 | C15 | doub | 1.39Å | 1.49Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| N11 | C10 | sing | 1.36Å | 1.34Å | Aromatic |
| C15 | CL | sing | 1.74Å | 1.79Å | |
| O38 | C39 | sing | 1.43Å | 1.43Å | |
| O38 | C37 | sing | 1.43Å | 1.43Å | |
| C9 | C10 | doub | 1.39Å | 1.48Å | Aromatic |
| C9 | C22 | sing | 1.46Å | 1.49Å | |
| C10 | N21 | sing | 1.37Å | 1.36Å | |
| N24 | C22 | sing | 1.35Å | 1.33Å | |
| N24 | C35 | sing | 1.46Å | 1.45Å | |
| C36 | C37 | sing | 1.53Å | 1.52Å | |
| C36 | C35 | sing | 1.53Å | 1.53Å | |
| C22 | O23 | doub | 1.22Å | 1.22Å | |
| C16 | H1 | sing | 1.08Å | 1.08Å | |
| C17 | H2 | sing | 1.08Å | 1.08Å | |
| C18 | H3 | sing | 1.08Å | 1.08Å | |
| C19 | H4 | sing | 1.08Å | 1.08Å | |
| N21 | H5 | sing | 0.97Å | 1.00Å | |
| N21 | H6 | sing | 0.97Å | 1.00Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| C1 | H8 | sing | 1.08Å | 1.08Å | |
| C2 | H9 | sing | 1.08Å | 1.08Å | |
| C3 | H10 | sing | 1.08Å | 1.08Å | |
| N24 | H11 | sing | 0.97Å | 1.00Å | |
| C35 | H12 | sing | 1.09Å | 1.10Å | |
| C35 | H13 | sing | 1.09Å | 1.10Å | |
| C36 | H14 | sing | 1.09Å | 1.10Å | |
| C36 | H15 | sing | 1.09Å | 1.10Å | |
| C37 | H16 | sing | 1.09Å | 1.10Å | |
| C37 | H17 | sing | 1.09Å | 1.10Å | |
| C39 | H18 | sing | 1.09Å | 1.10Å | |
| C39 | H19 | sing | 1.09Å | 1.10Å | |
| C40 | H20 | sing | 1.09Å | 1.10Å | |
| C40 | H21 | sing | 1.09Å | 1.10Å | |
| C40 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 121.2° | 121.0° |
| C2 | C1 | C6 | 121.2° | 120.9° |
| C2 | C1 | H8 | 119.4° | 119.6° |
| C1 | C2 | H9 | 119.4° | 119.5° |
| C2 | C3 | C4 | 119.9° | 119.8° |
| C3 | C2 | H9 | 119.4° | 119.5° |
| C2 | C3 | H10 | 120.1° | 120.1° |
| C1 | C6 | C5 | 119.9° | 119.8° |
| C1 | C6 | H7 | 120.0° | 120.1° |
| C6 | C1 | H8 | 119.4° | 119.5° |
| C3 | C4 | C5 | 118.9° | 119.2° |
| C3 | C4 | N13 | 119.9° | 120.2° |
| C4 | C3 | H10 | 120.0° | 120.1° |
| C6 | C5 | C4 | 118.9° | 119.3° |
| C6 | C5 | N7 | 120.3° | 120.3° |
| C5 | C6 | H7 | 120.1° | 120.1° |
| C5 | C4 | N13 | 121.2° | 120.5° |
| C4 | C5 | N7 | 120.9° | 120.4° |
| C4 | N13 | C12 | 118.8° | 119.9° |
| C5 | N7 | C8 | 116.9° | 119.5° |
| N13 | C12 | C8 | 119.1° | 119.5° |
| N13 | C12 | N11 | 134.7° | 133.6° |
| N7 | C8 | C12 | 123.1° | 120.2° |
| N7 | C8 | C9 | 130.6° | 134.4° |
| C8 | C12 | N11 | 106.2° | 106.9° |
| C12 | C8 | C9 | 106.3° | 105.4° |
| C12 | N11 | C14 | 121.0° | 124.6° |
| C12 | N11 | C10 | 114.9° | 110.8° |
| C19 | C18 | C17 | 121.4° | 120.1° |
| C18 | C19 | C14 | 122.7° | 119.9° |
| C19 | C18 | H3 | 119.3° | 119.9° |
| C18 | C19 | H4 | 118.7° | 120.1° |
| C18 | C17 | C16 | 119.7° | 120.2° |
| C18 | C17 | H2 | 120.1° | 120.0° |
| C17 | C18 | H3 | 119.3° | 120.0° |
| C19 | C14 | N11 | 123.0° | 120.1° |
| C19 | C14 | C15 | 114.7° | 119.9° |
| C14 | C19 | H4 | 118.6° | 120.0° |
| C17 | C16 | C15 | 120.3° | 120.0° |
| C17 | C16 | H1 | 119.8° | 120.0° |
| C16 | C17 | H2 | 120.1° | 119.9° |
| C8 | C9 | C10 | 104.0° | 106.5° |
| C8 | C9 | C22 | 123.6° | 126.7° |
| C40 | C39 | O38 | 110.3° | 109.5° |
| C40 | C39 | H18 | 109.3° | 109.5° |
| C40 | C39 | H19 | 109.3° | 109.5° |
| C39 | C40 | H20 | 109.5° | 109.5° |
| C39 | C40 | H21 | 109.5° | 109.4° |
| C39 | C40 | H22 | 109.4° | 109.4° |
| N11 | C14 | C15 | 122.3° | 120.0° |
| C14 | N11 | C10 | 124.0° | 124.6° |
| C14 | C15 | C16 | 121.1° | 119.9° |
| C14 | C15 | CL | 119.4° | 120.1° |
| C16 | C15 | CL | 119.4° | 120.0° |
| C15 | C16 | H1 | 119.8° | 119.9° |
| N11 | C10 | C9 | 108.5° | 110.4° |
| N11 | C10 | N21 | 125.6° | 124.8° |
| C39 | O38 | C37 | 112.0° | 114.0° |
| O38 | C39 | H18 | 109.3° | 109.4° |
| O38 | C39 | H19 | 109.2° | 109.5° |
| O38 | C37 | C36 | 109.8° | 109.4° |
| O38 | C37 | H16 | 109.4° | 109.4° |
| O38 | C37 | H17 | 109.4° | 109.5° |
| C10 | C9 | C22 | 132.3° | 126.8° |
| C9 | C10 | N21 | 125.9° | 124.8° |
| C9 | C22 | N24 | 118.8° | 120.0° |
| C9 | C22 | O23 | 120.4° | 119.9° |
| C10 | N21 | H5 | 109.5° | 120.0° |
| C10 | N21 | H6 | 109.5° | 120.0° |
| C22 | N24 | C35 | 121.4° | 120.0° |
| N24 | C22 | O23 | 120.8° | 120.0° |
| C22 | N24 | H11 | 119.3° | 120.0° |
| N24 | C35 | C36 | 112.1° | 109.5° |
| C35 | N24 | H11 | 119.3° | 120.0° |
| N24 | C35 | H12 | 108.8° | 109.5° |
| N24 | C35 | H13 | 108.8° | 109.5° |
| C37 | C36 | C35 | 111.9° | 109.5° |
| C37 | C36 | H14 | 108.9° | 109.5° |
| C37 | C36 | H15 | 108.8° | 109.5° |
| C36 | C37 | H16 | 109.4° | 109.4° |
| C36 | C37 | H17 | 109.4° | 109.5° |
| C36 | C35 | H12 | 108.8° | 109.5° |
| C36 | C35 | H13 | 108.8° | 109.5° |
| C35 | C36 | H14 | 108.9° | 109.5° |
| C35 | C36 | H15 | 108.9° | 109.5° |
| H5 | N21 | H6 | 109.5° | 120.0° |
| H12 | C35 | H13 | 109.5° | 109.5° |
| H14 | C36 | H15 | 109.5° | 109.5° |
| H16 | C37 | H17 | 109.5° | 109.5° |
| H18 | C39 | H19 | 109.4° | 109.4° |
| H20 | C40 | H21 | 109.5° | 109.5° |
| H20 | C40 | H22 | 109.5° | 109.5° |
| H21 | C40 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H9 | 180.0° | 179.9° |
| C2 | C1 | C6 | H8 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.1° | 0.1° |
| C2 | C1 | C6 | C5 | 0.2° | 0.0° |
| C2 | C1 | C6 | H7 | 179.8° | 180.0° |
| C1 | C2 | C3 | H10 | 179.9° | 179.9° |
| C3 | C2 | C1 | C6 | 0.2° | 0.0° |
| C2 | C3 | C4 | H10 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.0° | 0.1° |
| C2 | C3 | C4 | N13 | 180.0° | 179.9° |
| C3 | C2 | C1 | H8 | 179.8° | 180.0° |
| C1 | C6 | C5 | H7 | 180.0° | 180.0° |
| C1 | C6 | C5 | C4 | 0.1° | 0.0° |
| C1 | C6 | C5 | N7 | 180.0° | 180.0° |
| C6 | C1 | C2 | H9 | 179.9° | 179.9° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C3 | C4 | C5 | N13 | 180.0° | 179.9° |
| C3 | C4 | C5 | N7 | 179.9° | 180.0° |
| C3 | C4 | N13 | C12 | 179.8° | 179.9° |
| C4 | C3 | C2 | H9 | 179.9° | 180.0° |
| C6 | C5 | C4 | N7 | 179.9° | 180.0° |
| C6 | C5 | C4 | N13 | 180.0° | 179.9° |
| C6 | C5 | N7 | C8 | 179.9° | 180.0° |
| C5 | C6 | C1 | H8 | 179.8° | 180.0° |
| C5 | C4 | N13 | C12 | 0.3° | 0.3° |
| C4 | C5 | N7 | C8 | 0.0° | 0.1° |
| C4 | C5 | C6 | H7 | 179.8° | 180.0° |
| C5 | C4 | C3 | H10 | 180.0° | 179.9° |
| N13 | C4 | C5 | N7 | 0.1° | 0.2° |
| C4 | N13 | C12 | C8 | 0.3° | 0.3° |
| C4 | N13 | C12 | N11 | 179.2° | 180.0° |
| N13 | C4 | C3 | H10 | 0.0° | 0.1° |
| C5 | N7 | C8 | C12 | 0.1° | 0.1° |
| C5 | N7 | C8 | C9 | 180.0° | 179.9° |
| N7 | C5 | C6 | H7 | 0.0° | 0.0° |
| N13 | C12 | C8 | N7 | 0.3° | 0.2° |
| N13 | C12 | C8 | N11 | 179.2° | 179.8° |
| N13 | C12 | C8 | C9 | 179.8° | 180.0° |
| N13 | C12 | N11 | C14 | 1.3° | 0.3° |
| N13 | C12 | N11 | C10 | 179.9° | 180.0° |
| N7 | C8 | C12 | C9 | 180.0° | 179.8° |
| N7 | C8 | C12 | N11 | 179.4° | 180.0° |
| N7 | C8 | C9 | C10 | 179.9° | 179.8° |
| N7 | C8 | C9 | C22 | 0.1° | 0.2° |
| C8 | C12 | N11 | C14 | 179.7° | 180.0° |
| C8 | C12 | N11 | C10 | 1.1° | 0.3° |
| C12 | C8 | C9 | C10 | 0.1° | 0.0° |
| C12 | C8 | C9 | C22 | 180.0° | 180.0° |
| C12 | N11 | C14 | C19 | 80.9° | 90.3° |
| N11 | C12 | C8 | C9 | 0.6° | 0.2° |
| C12 | N11 | C14 | C10 | 178.4° | 179.7° |
| C12 | N11 | C14 | C15 | 99.3° | 89.2° |
| C12 | N11 | C10 | C9 | 1.2° | 0.3° |
| C12 | N11 | C10 | N21 | 179.7° | 179.7° |
| C19 | C18 | C17 | H3 | 180.0° | 179.7° |
| C18 | C19 | C14 | H4 | 180.0° | 179.7° |
| C19 | C18 | C17 | C16 | 0.0° | 0.1° |
| C18 | C19 | C14 | N11 | 180.0° | 179.9° |
| C18 | C19 | C14 | C15 | 0.2° | 0.6° |
| C19 | C18 | C17 | H2 | 179.9° | 179.9° |
| C17 | C18 | C19 | C14 | 0.2° | 0.3° |
| C18 | C17 | C16 | H2 | 180.0° | 179.9° |
| C18 | C17 | C16 | C15 | 0.5° | 0.0° |
| C18 | C17 | C16 | H1 | 179.5° | 180.0° |
| C17 | C18 | C19 | H4 | 179.8° | 180.0° |
| C19 | C14 | N11 | C15 | 179.9° | 179.5° |
| C19 | C14 | C15 | C16 | 0.7° | 0.6° |
| C19 | C14 | N11 | C10 | 97.5° | 90.0° |
| C19 | C14 | C15 | CL | 179.7° | 179.7° |
| C14 | C19 | C18 | H3 | 179.8° | 180.0° |
| C17 | C16 | C15 | C14 | 0.8° | 0.3° |
| C17 | C16 | C15 | H1 | 180.0° | 179.9° |
| C17 | C16 | C15 | CL | 179.8° | 180.0° |
| C16 | C17 | C18 | H3 | 179.9° | 179.7° |
| C8 | C9 | C10 | N11 | 0.7° | 0.1° |
| C8 | C9 | C10 | C22 | 179.9° | 180.0° |
| C8 | C9 | C10 | N21 | 179.8° | 179.8° |
| C8 | C9 | C22 | N24 | 1.2° | 90.0° |
| C8 | C9 | C22 | O23 | 178.1° | 90.0° |
| C40 | C39 | O38 | H18 | 120.1° | 120.0° |
| C40 | C39 | O38 | H19 | 120.1° | 120.0° |
| C40 | C39 | O38 | C37 | 170.1° | 180.0° |
| C40 | C39 | H18 | H19 | 119.6° | 120.0° |
| C39 | C40 | H20 | H21 | 120.0° | 119.9° |
| C39 | C40 | H20 | H22 | 120.0° | 120.0° |
| C39 | C40 | H21 | H22 | 120.0° | 119.9° |
| N11 | C14 | C15 | C16 | 179.5° | 180.0° |
| N11 | C14 | C15 | CL | 0.5° | 0.3° |
| C14 | N11 | C10 | C9 | 179.7° | 180.0° |
| C14 | N11 | C10 | N21 | 1.3° | 0.1° |
| N11 | C14 | C19 | H4 | 0.0° | 0.3° |
| C14 | C15 | C16 | CL | 179.0° | 179.7° |
| C15 | C14 | N11 | C10 | 82.4° | 90.5° |
| C14 | C15 | C16 | H1 | 179.1° | 179.8° |
| C15 | C14 | C19 | H4 | 179.8° | 179.7° |
| C15 | C16 | C17 | H2 | 179.6° | 179.9° |
| N11 | C10 | C9 | N21 | 179.0° | 179.9° |
| N11 | C10 | C9 | C22 | 179.3° | 179.9° |
| N11 | C10 | N21 | H5 | 180.0° | 0.1° |
| N11 | C10 | N21 | H6 | 60.0° | 180.0° |
| CL | C15 | C16 | H1 | 0.2° | 0.1° |
| C39 | O38 | C37 | C36 | 167.8° | 180.0° |
| C39 | O38 | C37 | H16 | 72.2° | 60.1° |
| C39 | O38 | C37 | H17 | 47.7° | 60.0° |
| O38 | C39 | H18 | H19 | 119.6° | 120.0° |
| O38 | C39 | C40 | H20 | 180.0° | 180.0° |
| O38 | C39 | C40 | H21 | 60.0° | 60.0° |
| O38 | C39 | C40 | H22 | 60.0° | 59.9° |
| O38 | C37 | C36 | H16 | 120.0° | 119.9° |
| O38 | C37 | C36 | H17 | 120.0° | 120.0° |
| O38 | C37 | C36 | C35 | 163.6° | 180.0° |
| O38 | C37 | C36 | H14 | 76.0° | 60.0° |
| O38 | C37 | C36 | H15 | 43.2° | 60.0° |
| O38 | C37 | H16 | H17 | 119.8° | 120.0° |
| C37 | O38 | C39 | H18 | 49.9° | 60.0° |
| C37 | O38 | C39 | H19 | 69.8° | 59.9° |
| C10 | C9 | C22 | N24 | 178.7° | 90.0° |
| C10 | C9 | C22 | O23 | 2.0° | 89.9° |
| C9 | C10 | N21 | H5 | 1.1° | 180.0° |
| C9 | C10 | N21 | H6 | 118.9° | 0.1° |
| C22 | C9 | C10 | N21 | 0.3° | 0.2° |
| C9 | C22 | N24 | O23 | 179.3° | 179.9° |
| C9 | C22 | N24 | C35 | 151.1° | 180.0° |
| C9 | C22 | N24 | H11 | 28.8° | 0.1° |
| C10 | N21 | H5 | H6 | 120.0° | 179.9° |
| C22 | N24 | C35 | H11 | 180.0° | 179.9° |
| C22 | N24 | C35 | C36 | 177.6° | 180.0° |
| C22 | N24 | C35 | H12 | 62.0° | 60.0° |
| C22 | N24 | C35 | H13 | 57.2° | 60.0° |
| N24 | C35 | C36 | C37 | 90.8° | 180.0° |
| N24 | C35 | C36 | H12 | 120.4° | 120.0° |
| N24 | C35 | C36 | H13 | 120.4° | 120.0° |
| C35 | N24 | C22 | O23 | 28.2° | 0.1° |
| N24 | C35 | H12 | H13 | 118.8° | 120.0° |
| N24 | C35 | C36 | H14 | 148.8° | 60.0° |
| N24 | C35 | C36 | H15 | 29.5° | 60.0° |
| C37 | C36 | C35 | H14 | 120.4° | 120.0° |
| C37 | C36 | C35 | H15 | 120.3° | 120.0° |
| C37 | C36 | C35 | H12 | 148.8° | 60.0° |
| C37 | C36 | C35 | H13 | 29.6° | 60.0° |
| C37 | C36 | H14 | H15 | 118.9° | 120.0° |
| C36 | C37 | H16 | H17 | 119.9° | 120.0° |
| C36 | C35 | N24 | H11 | 2.4° | 0.0° |
| C36 | C35 | H12 | H13 | 118.8° | 120.0° |
| C35 | C36 | H14 | H15 | 118.9° | 120.0° |
| C35 | C36 | C37 | H16 | 43.5° | 60.0° |
| C35 | C36 | C37 | H17 | 76.4° | 60.0° |
| O23 | C22 | N24 | H11 | 151.9° | 180.0° |
| H1 | C16 | C17 | H2 | 0.5° | 0.1° |
| H2 | C17 | C18 | H3 | 0.1° | 0.2° |
| H3 | C18 | C19 | H4 | 0.2° | 0.3° |
| H7 | C6 | C1 | H8 | 0.2° | 0.0° |
| H8 | C1 | C2 | H9 | 0.1° | 0.1° |
| H9 | C2 | C3 | H10 | 0.1° | 0.0° |
| H11 | N24 | C35 | H12 | 118.0° | 120.0° |
| H11 | N24 | C35 | H13 | 122.8° | 120.1° |
| H12 | C35 | C36 | H14 | 28.4° | 180.0° |
| H12 | C35 | C36 | H15 | 90.9° | 60.0° |
| H13 | C35 | C36 | H14 | 90.8° | 60.0° |
| H13 | C35 | C36 | H15 | 149.9° | 180.0° |
| H14 | C36 | C37 | H16 | 163.9° | 180.0° |
| H14 | C36 | C37 | H17 | 44.0° | 60.0° |
| H15 | C36 | C37 | H16 | 76.8° | 60.0° |
| H15 | C36 | C37 | H17 | 163.2° | 180.0° |
| H18 | C39 | C40 | H20 | 59.8° | 60.0° |
| H18 | C39 | C40 | H21 | 60.1° | 180.0° |
| H18 | C39 | C40 | H22 | 179.9° | 60.1° |
| H19 | C39 | C40 | H20 | 59.9° | 60.0° |
| H19 | C39 | C40 | H21 | 179.9° | 60.0° |
| H19 | C39 | C40 | H22 | 60.1° | 180.0° |
| H20 | C40 | H21 | H22 | 120.0° | 120.1° |
