9QM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | C15 | doub | 1.39Å | 1.38Å | Aromatic |
| C16 | C12 | sing | 1.37Å | 1.38Å | Aromatic |
| C15 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C10 | doub | 1.39Å | 1.38Å | Aromatic |
| C11 | F1 | sing | 1.35Å | 1.36Å | |
| C11 | C9 | doub | 1.40Å | 1.37Å | Aromatic |
| C10 | C9 | sing | 1.41Å | 1.40Å | Aromatic |
| C10 | C7 | sing | 1.47Å | 1.46Å | |
| O1 | C7 | doub | 1.22Å | 1.40Å | |
| C9 | N4 | sing | 1.35Å | 1.40Å | |
| C7 | N3 | sing | 1.35Å | 1.37Å | |
| F2 | C25 | sing | 1.35Å | 1.36Å | |
| N4 | C5 | doub | 1.31Å | 1.37Å | |
| C14 | C18 | doub | 1.38Å | 1.32Å | Aromatic |
| C14 | C8 | sing | 1.39Å | 1.53Å | Aromatic |
| N3 | C5 | sing | 1.37Å | 1.43Å | |
| N3 | C8 | sing | 1.40Å | 1.45Å | |
| C5 | N1 | sing | 1.37Å | 1.45Å | |
| C6 | N2 | sing | 1.47Å | 1.31Å | |
| C3 | N2 | sing | 1.47Å | 1.32Å | |
| C3 | C1 | sing | 1.53Å | 1.53Å | |
| C18 | C19 | sing | 1.39Å | 1.53Å | Aromatic |
| C25 | C24 | doub | 1.38Å | 1.31Å | Aromatic |
| C25 | C23 | sing | 1.38Å | 1.52Å | Aromatic |
| C24 | C22 | sing | 1.38Å | 1.53Å | Aromatic |
| C8 | C13 | doub | 1.39Å | 1.31Å | Aromatic |
| N2 | C4 | sing | 1.46Å | 1.31Å | |
| C1 | N1 | sing | 1.47Å | 1.45Å | |
| C23 | C21 | doub | 1.38Å | 1.32Å | Aromatic |
| C22 | C20 | doub | 1.39Å | 1.31Å | Aromatic |
| N1 | C2 | sing | 1.47Å | 1.44Å | |
| C21 | C20 | sing | 1.39Å | 1.52Å | Aromatic |
| C20 | O2 | sing | 1.36Å | 1.40Å | |
| C13 | C17 | sing | 1.38Å | 1.52Å | Aromatic |
| C19 | C17 | doub | 1.39Å | 1.31Å | Aromatic |
| C19 | O2 | sing | 1.36Å | 1.40Å | |
| C4 | C2 | sing | 1.53Å | 1.52Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H18 | sing | 1.08Å | 1.08Å | |
| C21 | H20 | sing | 1.08Å | 1.08Å | |
| C22 | H21 | sing | 1.08Å | 1.08Å | |
| C24 | H23 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H19 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C23 | H22 | sing | 1.08Å | 1.08Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C16 | C12 | 121.0° | 120.8° |
| C16 | C15 | C11 | 119.7° | 120.8° |
| C16 | C15 | H16 | 120.2° | 119.6° |
| C15 | C16 | H17 | 119.5° | 119.6° |
| C16 | C12 | C10 | 119.4° | 119.7° |
| C16 | C12 | H13 | 120.3° | 120.1° |
| C12 | C16 | H17 | 119.5° | 119.6° |
| C15 | C11 | F1 | 119.7° | 120.2° |
| C15 | C11 | C9 | 120.1° | 119.5° |
| C11 | C15 | H16 | 120.1° | 119.6° |
| C12 | C10 | C9 | 119.6° | 120.0° |
| C12 | C10 | C7 | 122.0° | 121.8° |
| C10 | C12 | H13 | 120.3° | 120.2° |
| F1 | C11 | C9 | 120.2° | 120.2° |
| C11 | C9 | C10 | 120.2° | 119.2° |
| C11 | C9 | N4 | 118.8° | 121.6° |
| C9 | C10 | C7 | 118.4° | 118.1° |
| C10 | C9 | N4 | 121.0° | 119.2° |
| C10 | C7 | O1 | 119.1° | 121.2° |
| C10 | C7 | N3 | 120.1° | 117.6° |
| O1 | C7 | N3 | 120.8° | 121.2° |
| C9 | N4 | C5 | 119.4° | 121.5° |
| C7 | N3 | C5 | 119.1° | 120.5° |
| C7 | N3 | C8 | 120.3° | 119.8° |
| F2 | C25 | C24 | 120.1° | 120.0° |
| F2 | C25 | C23 | 120.0° | 120.0° |
| N4 | C5 | N3 | 122.1° | 123.1° |
| N4 | C5 | N1 | 118.3° | 118.5° |
| C18 | C14 | C8 | 120.2° | 120.0° |
| C14 | C18 | C19 | 120.0° | 120.1° |
| C18 | C14 | H15 | 119.9° | 120.0° |
| C14 | C18 | H19 | 120.0° | 120.0° |
| C14 | C8 | N3 | 121.4° | 120.0° |
| C14 | C8 | C13 | 119.6° | 120.0° |
| C8 | C14 | H15 | 119.9° | 120.0° |
| C5 | N3 | C8 | 120.7° | 119.7° |
| N3 | C5 | N1 | 119.6° | 118.4° |
| N3 | C8 | C13 | 119.0° | 120.0° |
| C5 | N1 | C1 | 118.2° | 120.9° |
| C5 | N1 | C2 | 118.0° | 120.9° |
| C6 | N2 | C3 | 111.0° | 111.0° |
| C6 | N2 | C4 | 111.4° | 111.1° |
| N2 | C6 | H10 | 109.5° | 109.4° |
| N2 | C6 | H11 | 109.5° | 109.4° |
| N2 | C6 | H12 | 109.5° | 109.5° |
| N2 | C3 | C1 | 113.7° | 109.3° |
| C3 | N2 | C4 | 111.6° | 111.4° |
| N2 | C3 | H7 | 108.4° | 109.5° |
| N2 | C3 | H6 | 108.4° | 109.5° |
| C3 | C1 | N1 | 105.5° | 108.5° |
| C3 | C1 | H3 | 110.4° | 109.6° |
| C3 | C1 | H2 | 110.4° | 109.8° |
| C1 | C3 | H7 | 108.4° | 109.6° |
| C1 | C3 | H6 | 108.4° | 109.4° |
| C18 | C19 | C17 | 119.4° | 120.0° |
| C18 | C19 | O2 | 122.2° | 120.0° |
| C19 | C18 | H19 | 120.0° | 119.9° |
| C24 | C25 | C23 | 119.8° | 120.0° |
| C25 | C24 | C22 | 120.2° | 120.1° |
| C25 | C24 | H23 | 119.9° | 120.0° |
| C25 | C23 | C21 | 119.9° | 120.0° |
| C25 | C23 | H22 | 120.1° | 120.0° |
| C24 | C22 | C20 | 120.0° | 120.0° |
| C24 | C22 | H21 | 120.0° | 120.1° |
| C22 | C24 | H23 | 119.9° | 119.9° |
| C8 | C13 | C17 | 120.2° | 120.0° |
| C8 | C13 | H14 | 119.9° | 120.0° |
| N2 | C4 | C2 | 112.9° | 109.6° |
| N2 | C4 | H8 | 108.6° | 109.2° |
| N2 | C4 | H9 | 108.6° | 109.6° |
| C1 | N1 | C2 | 115.9° | 118.2° |
| N1 | C1 | H3 | 110.4° | 109.6° |
| N1 | C1 | H2 | 110.4° | 109.6° |
| C23 | C21 | C20 | 120.2° | 120.0° |
| C23 | C21 | H20 | 119.9° | 119.9° |
| C21 | C23 | H22 | 120.0° | 120.0° |
| C22 | C20 | C21 | 119.9° | 119.9° |
| C22 | C20 | O2 | 119.9° | 120.1° |
| C20 | C22 | H21 | 120.0° | 120.0° |
| N1 | C2 | C4 | 104.5° | 108.6° |
| N1 | C2 | H4 | 110.7° | 109.6° |
| N1 | C2 | H5 | 110.7° | 109.6° |
| C21 | C20 | O2 | 120.2° | 120.0° |
| C20 | C21 | H20 | 119.9° | 120.1° |
| C20 | O2 | C19 | 113.6° | 118.0° |
| C13 | C17 | C19 | 120.6° | 120.0° |
| C17 | C13 | H14 | 119.9° | 120.0° |
| C13 | C17 | H18 | 119.7° | 120.0° |
| C17 | C19 | O2 | 118.3° | 120.0° |
| C19 | C17 | H18 | 119.7° | 120.0° |
| C2 | C4 | H8 | 108.6° | 109.5° |
| C2 | C4 | H9 | 108.6° | 109.5° |
| C4 | C2 | H4 | 110.7° | 109.6° |
| C4 | C2 | H5 | 110.7° | 109.7° |
| H8 | C4 | H9 | 109.4° | 109.5° |
| H10 | C6 | H11 | 109.5° | 109.5° |
| H10 | C6 | H12 | 109.4° | 109.5° |
| H11 | C6 | H12 | 109.5° | 109.5° |
| H3 | C1 | H2 | 109.5° | 109.6° |
| H4 | C2 | H5 | 109.5° | 109.7° |
| H7 | C3 | H6 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C16 | C12 | H17 | 180.0° | 179.9° |
| C16 | C15 | C11 | H16 | 180.0° | 179.5° |
| C15 | C16 | C12 | C10 | 0.0° | 0.1° |
| C16 | C15 | C11 | F1 | 180.0° | 179.5° |
| C16 | C15 | C11 | C9 | 0.2° | 0.6° |
| C15 | C16 | C12 | H13 | 180.0° | 180.0° |
| C12 | C16 | C15 | C11 | 0.2° | 0.3° |
| C16 | C12 | C10 | H13 | 180.0° | 179.9° |
| C16 | C12 | C10 | C9 | 0.1° | 0.1° |
| C16 | C12 | C10 | C7 | 179.9° | 179.7° |
| C12 | C16 | C15 | H16 | 179.8° | 179.8° |
| C15 | C11 | F1 | C9 | 179.8° | 179.9° |
| C15 | C11 | C9 | C10 | 0.1° | 0.6° |
| C15 | C11 | C9 | N4 | 180.0° | 179.8° |
| C11 | C15 | C16 | H17 | 179.8° | 179.8° |
| C12 | C10 | C9 | C11 | 0.1° | 0.4° |
| C12 | C10 | C9 | C7 | 179.8° | 179.6° |
| C12 | C10 | C7 | O1 | 0.0° | 0.3° |
| C12 | C10 | C9 | N4 | 179.9° | 180.0° |
| C12 | C10 | C7 | N3 | 179.6° | 179.7° |
| C10 | C12 | C16 | H17 | 180.0° | 180.0° |
| F1 | C11 | C9 | C10 | 179.9° | 179.5° |
| F1 | C11 | C9 | N4 | 0.2° | 0.2° |
| F1 | C11 | C15 | H16 | 0.0° | 0.1° |
| C11 | C9 | C10 | N4 | 179.9° | 179.7° |
| C11 | C9 | C10 | C7 | 179.9° | 180.0° |
| C11 | C9 | N4 | C5 | 180.0° | 179.8° |
| C9 | C11 | C15 | H16 | 179.8° | 180.0° |
| C9 | C10 | C7 | O1 | 179.8° | 179.9° |
| C9 | C10 | C7 | N3 | 0.2° | 0.1° |
| C10 | C9 | N4 | C5 | 0.1° | 0.6° |
| C9 | C10 | C12 | H13 | 179.9° | 180.0° |
| C10 | C7 | O1 | N3 | 179.6° | 179.9° |
| C7 | C10 | C9 | N4 | 0.0° | 0.3° |
| C10 | C7 | N3 | C5 | 0.5° | 0.1° |
| C10 | C7 | N3 | C8 | 179.5° | 179.7° |
| C7 | C10 | C12 | H13 | 0.1° | 0.4° |
| O1 | C7 | N3 | C5 | 179.9° | 179.9° |
| O1 | C7 | N3 | C8 | 0.9° | 0.3° |
| C9 | N4 | C5 | N3 | 0.4° | 0.6° |
| C9 | N4 | C5 | N1 | 179.9° | 179.5° |
| C7 | N3 | C5 | N4 | 0.6° | 0.4° |
| C7 | N3 | C8 | C14 | 61.7° | 67.4° |
| C7 | N3 | C5 | C8 | 179.0° | 179.6° |
| C7 | N3 | C5 | N1 | 179.9° | 179.7° |
| C7 | N3 | C8 | C13 | 117.7° | 112.2° |
| F2 | C25 | C24 | C23 | 180.0° | 179.8° |
| F2 | C25 | C24 | C22 | 180.0° | 180.0° |
| F2 | C25 | C23 | C21 | 179.9° | 180.0° |
| F2 | C25 | C24 | H23 | 0.1° | 0.0° |
| F2 | C25 | C23 | H22 | 0.1° | 0.0° |
| N4 | C5 | N3 | N1 | 179.5° | 179.9° |
| N4 | C5 | N3 | C8 | 179.6° | 180.0° |
| N4 | C5 | N1 | C1 | 103.2° | 140.5° |
| N4 | C5 | N1 | C2 | 44.4° | 39.2° |
| C18 | C14 | C8 | H15 | 180.0° | 180.0° |
| C18 | C14 | C8 | N3 | 179.7° | 180.0° |
| C14 | C18 | C19 | H19 | 180.0° | 180.0° |
| C18 | C14 | C8 | C13 | 0.3° | 0.3° |
| C14 | C18 | C19 | C17 | 0.2° | 0.3° |
| C14 | C18 | C19 | O2 | 179.8° | 180.0° |
| C14 | C8 | N3 | C5 | 119.4° | 112.2° |
| C14 | C8 | N3 | C13 | 179.4° | 179.7° |
| C8 | C14 | C18 | C19 | 0.0° | 0.0° |
| C14 | C8 | C13 | C17 | 0.4° | 0.3° |
| C14 | C8 | C13 | H14 | 179.6° | 179.7° |
| C8 | C14 | C18 | H19 | 180.0° | 180.0° |
| C5 | N3 | C8 | C13 | 61.2° | 68.1° |
| N3 | C5 | N1 | C1 | 76.3° | 39.6° |
| N3 | C5 | N1 | C2 | 136.1° | 140.7° |
| C8 | N3 | C5 | N1 | 0.9° | 0.1° |
| N3 | C8 | C13 | C17 | 179.8° | 180.0° |
| N3 | C8 | C13 | H14 | 0.2° | 0.1° |
| N3 | C8 | C14 | H15 | 0.3° | 0.0° |
| C5 | N1 | C1 | C3 | 88.0° | 128.5° |
| C5 | N1 | C1 | C2 | 148.3° | 179.7° |
| C5 | N1 | C2 | C4 | 110.4° | 128.7° |
| C5 | N1 | C1 | H3 | 152.7° | 111.8° |
| C5 | N1 | C1 | H2 | 31.4° | 8.6° |
| C5 | N1 | C2 | H4 | 130.4° | 9.0° |
| C5 | N1 | C2 | H5 | 8.8° | 111.5° |
| C6 | N2 | C3 | C4 | 124.9° | 124.3° |
| C6 | N2 | C3 | C1 | 170.4° | 172.7° |
| C6 | N2 | C4 | C2 | 163.1° | 172.9° |
| C6 | N2 | C4 | H8 | 42.6° | 67.2° |
| C6 | N2 | C4 | H9 | 76.3° | 52.7° |
| N2 | C6 | H10 | H11 | 120.0° | 119.9° |
| N2 | C6 | H10 | H12 | 120.0° | 120.0° |
| N2 | C6 | H11 | H12 | 120.0° | 120.0° |
| C6 | N2 | C3 | H7 | 49.8° | 52.6° |
| C6 | N2 | C3 | H6 | 69.0° | 67.4° |
| N2 | C3 | C1 | H7 | 120.7° | 120.0° |
| N2 | C3 | C1 | H6 | 120.6° | 119.9° |
| N2 | C3 | C1 | N1 | 17.1° | 53.8° |
| C3 | N2 | C4 | C2 | 72.2° | 62.9° |
| C3 | N2 | C4 | H8 | 167.2° | 57.1° |
| C3 | N2 | C4 | H9 | 48.3° | 177.0° |
| C3 | N2 | C6 | H10 | 180.0° | 60.1° |
| C3 | N2 | C6 | H11 | 60.0° | 180.0° |
| C3 | N2 | C6 | H12 | 60.0° | 60.0° |
| N2 | C3 | C1 | H3 | 102.3° | 65.8° |
| N2 | C3 | C1 | H2 | 136.5° | 173.6° |
| N2 | C3 | H7 | H6 | 118.1° | 120.1° |
| C1 | C3 | N2 | C4 | 45.6° | 63.0° |
| C3 | C1 | N1 | H3 | 119.4° | 119.7° |
| C3 | C1 | N1 | H2 | 119.4° | 119.9° |
| C3 | C1 | N1 | C2 | 60.3° | 51.2° |
| C3 | C1 | H3 | H2 | 121.8° | 120.6° |
| C1 | C3 | H7 | H6 | 118.0° | 120.0° |
| C18 | C19 | O2 | C20 | 16.7° | 175.9° |
| C18 | C19 | C17 | C13 | 0.1° | 0.3° |
| C18 | C19 | C17 | O2 | 179.7° | 179.7° |
| C18 | C19 | C17 | H18 | 179.9° | 179.8° |
| C19 | C18 | C14 | H15 | 180.0° | 180.0° |
| C25 | C24 | C22 | H23 | 180.0° | 180.0° |
| C24 | C25 | C23 | C21 | 0.1° | 0.2° |
| C25 | C24 | C22 | C20 | 0.3° | 0.0° |
| C25 | C24 | C22 | H21 | 179.7° | 180.0° |
| C24 | C25 | C23 | H22 | 179.9° | 179.8° |
| C23 | C25 | C24 | C22 | 0.1° | 0.2° |
| C25 | C23 | C21 | H22 | 180.0° | 180.0° |
| C25 | C23 | C21 | C20 | 0.3° | 0.0° |
| C25 | C23 | C21 | H20 | 179.7° | 180.0° |
| C23 | C25 | C24 | H23 | 179.9° | 179.8° |
| C24 | C22 | C20 | H21 | 180.0° | 180.0° |
| C24 | C22 | C20 | C21 | 0.6° | 0.2° |
| C24 | C22 | C20 | O2 | 179.6° | 179.9° |
| C8 | C13 | C17 | H14 | 180.0° | 180.0° |
| C8 | C13 | C17 | C19 | 0.2° | 0.0° |
| C8 | C13 | C17 | H18 | 179.8° | 179.9° |
| C13 | C8 | C14 | H15 | 179.7° | 179.7° |
| N2 | C4 | C2 | N1 | 27.2° | 53.6° |
| N2 | C4 | C2 | H8 | 120.5° | 119.7° |
| N2 | C4 | C2 | H9 | 120.5° | 120.2° |
| N2 | C4 | H8 | H9 | 118.4° | 120.0° |
| C4 | N2 | C6 | H10 | 55.0° | 64.4° |
| C4 | N2 | C6 | H11 | 175.1° | 55.5° |
| C4 | N2 | C6 | H12 | 65.0° | 175.6° |
| N2 | C4 | C2 | H4 | 146.4° | 173.3° |
| N2 | C4 | C2 | H5 | 92.0° | 66.2° |
| C4 | N2 | C3 | H7 | 75.1° | 176.9° |
| C4 | N2 | C3 | H6 | 166.2° | 56.9° |
| C1 | N1 | C2 | C4 | 37.9° | 50.9° |
| N1 | C1 | H3 | H2 | 121.8° | 120.4° |
| C1 | N1 | C2 | H4 | 81.3° | 170.7° |
| C1 | N1 | C2 | H5 | 157.1° | 68.8° |
| N1 | C1 | C3 | H7 | 137.7° | 173.8° |
| N1 | C1 | C3 | H6 | 103.6° | 66.1° |
| C23 | C21 | C20 | C22 | 0.6° | 0.2° |
| C23 | C21 | C20 | H20 | 180.0° | 180.0° |
| C23 | C21 | C20 | O2 | 179.6° | 179.9° |
| C22 | C20 | C21 | O2 | 179.0° | 179.7° |
| C22 | C20 | O2 | C19 | 97.0° | 102.9° |
| C22 | C20 | C21 | H20 | 179.4° | 179.8° |
| C20 | C22 | C24 | H23 | 179.7° | 180.0° |
| N1 | C2 | C4 | H4 | 119.2° | 119.7° |
| N1 | C2 | C4 | H5 | 119.2° | 119.8° |
| N1 | C2 | C4 | H8 | 147.7° | 66.1° |
| N1 | C2 | C4 | H9 | 93.3° | 173.8° |
| C2 | N1 | C1 | H3 | 59.1° | 68.5° |
| C2 | N1 | C1 | H2 | 179.7° | 171.1° |
| N1 | C2 | H4 | H5 | 122.3° | 120.5° |
| C21 | C20 | O2 | C19 | 84.0° | 77.4° |
| C21 | C20 | C22 | H21 | 179.4° | 179.7° |
| C20 | C21 | C23 | H22 | 179.7° | 180.0° |
| C20 | O2 | C19 | C17 | 163.6° | 4.4° |
| O2 | C20 | C21 | H20 | 0.4° | 0.1° |
| O2 | C20 | C22 | H21 | 0.4° | 0.1° |
| C13 | C17 | C19 | H18 | 180.0° | 179.9° |
| C13 | C17 | C19 | O2 | 179.7° | 180.0° |
| C19 | C17 | C13 | H14 | 179.8° | 180.0° |
| C17 | C19 | C18 | H19 | 179.8° | 179.7° |
| O2 | C19 | C17 | H18 | 0.3° | 0.1° |
| O2 | C19 | C18 | H19 | 0.2° | 0.0° |
| C2 | C4 | H8 | H9 | 118.5° | 120.1° |
| C4 | C2 | H4 | H5 | 122.3° | 120.5° |
| H8 | C4 | C2 | H4 | 93.1° | 53.6° |
| H8 | C4 | C2 | H5 | 28.5° | 174.1° |
| H9 | C4 | C2 | H4 | 25.9° | 66.5° |
| H9 | C4 | C2 | H5 | 147.5° | 54.0° |
| H10 | C6 | H11 | H12 | 120.0° | 120.1° |
| H14 | C13 | C17 | H18 | 0.2° | 0.1° |
| H16 | C15 | C16 | H17 | 0.2° | 0.3° |
| H20 | C21 | C23 | H22 | 0.3° | 0.0° |
| H21 | C22 | C24 | H23 | 0.3° | 0.0° |
| H3 | C1 | C3 | H7 | 18.4° | 54.1° |
| H3 | C1 | C3 | H6 | 137.1° | 174.2° |
| H2 | C1 | C3 | H7 | 102.9° | 66.4° |
| H2 | C1 | C3 | H6 | 15.8° | 53.7° |
| H13 | C12 | C16 | H17 | 0.0° | 0.1° |
| H15 | C14 | C18 | H19 | 0.0° | 0.0° |
