09J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C7 | sing | 1.53Å | 1.53Å | |
| F1 | C19 | sing | 1.35Å | 1.34Å | |
| C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C14 | sing | 1.51Å | 1.53Å | |
| C7 | N4 | sing | 1.46Å | 1.49Å | |
| O1 | C3 | doub | 1.22Å | 1.23Å | |
| N4 | C3 | sing | 1.35Å | 1.44Å | |
| N4 | N3 | sing | 1.40Å | 1.25Å | |
| C6 | C2 | sing | 1.48Å | 1.40Å | |
| C6 | C15 | doub | 1.40Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.47Å | 1.40Å | |
| C14 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C9 | sing | 1.40Å | 1.41Å | Aromatic |
| N3 | C2 | sing | 1.36Å | 1.42Å | Aromatic |
| N3 | C1 | sing | 1.37Å | 1.41Å | Aromatic |
| C2 | N2 | doub | 1.32Å | 1.33Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | CL1 | sing | 1.74Å | 1.73Å | |
| C4 | C9 | sing | 1.48Å | 1.41Å | |
| C4 | C5 | doub | 1.37Å | 1.39Å | |
| C9 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C5 | sing | 1.42Å | 1.40Å | |
| C1 | N1 | doub | 1.32Å | 1.34Å | Aromatic |
| N2 | N1 | sing | 1.29Å | 1.23Å | Aromatic |
| C12 | C11 | doub | 1.40Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | C21 | sing | 1.48Å | 1.54Å | |
| C21 | N5 | sing | 1.35Å | 1.34Å | |
| C21 | O2 | doub | 1.22Å | 1.23Å | |
| N5 | C22 | sing | 1.46Å | 1.48Å | |
| C22 | C23 | sing | 1.53Å | 1.53Å | |
| C22 | C24 | sing | 1.53Å | 1.53Å | |
| C23 | C24 | sing | 1.53Å | 1.53Å | |
| C23 | H1 | sing | 1.09Å | 1.10Å | |
| C23 | H2 | sing | 1.09Å | 1.10Å | |
| C24 | H3 | sing | 1.09Å | 1.10Å | |
| C24 | H4 | sing | 1.09Å | 1.10Å | |
| C22 | H5 | sing | 1.09Å | 1.10Å | |
| N5 | H6 | sing | 0.97Å | 1.00Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| C20 | H10 | sing | 1.09Å | 1.10Å | |
| C20 | H11 | sing | 1.09Å | 1.10Å | |
| C20 | H12 | sing | 1.09Å | 1.10Å | |
| C5 | H13 | sing | 1.08Å | 1.08Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å | |
| C7 | H15 | sing | 1.09Å | 1.10Å | |
| C8 | H16 | sing | 1.09Å | 1.10Å | |
| C8 | H17 | sing | 1.09Å | 1.10Å | |
| C8 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H19 | sing | 1.08Å | 1.08Å | |
| C17 | H20 | sing | 1.08Å | 1.08Å | |
| C18 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C7 | N4 | 111.6° | 109.5° |
| C8 | C7 | H14 | 108.8° | 109.5° |
| C8 | C7 | H15 | 108.8° | 109.4° |
| C7 | C8 | H16 | 109.5° | 109.4° |
| C7 | C8 | H17 | 109.4° | 109.5° |
| C7 | C8 | H18 | 109.5° | 109.5° |
| F1 | C19 | C18 | 119.5° | 120.1° |
| F1 | C19 | C6 | 119.5° | 120.1° |
| C19 | C18 | C17 | 120.2° | 120.2° |
| C18 | C19 | C6 | 120.9° | 119.8° |
| C19 | C18 | H21 | 119.9° | 120.0° |
| C18 | C17 | C16 | 119.5° | 120.3° |
| C18 | C17 | H20 | 120.3° | 119.8° |
| C17 | C18 | H21 | 119.9° | 119.9° |
| C19 | C6 | C2 | 120.6° | 120.1° |
| C19 | C6 | C15 | 118.5° | 119.7° |
| C17 | C16 | C15 | 120.3° | 120.2° |
| C17 | C16 | H19 | 119.9° | 119.9° |
| C16 | C17 | H20 | 120.3° | 119.8° |
| C20 | C14 | C13 | 118.2° | 119.9° |
| C20 | C14 | C9 | 122.1° | 119.9° |
| C14 | C20 | H10 | 109.5° | 109.4° |
| C14 | C20 | H11 | 109.5° | 109.4° |
| C14 | C20 | H12 | 109.5° | 109.4° |
| C7 | N4 | C3 | 117.9° | 119.8° |
| C7 | N4 | N3 | 120.9° | 119.8° |
| N4 | C7 | H14 | 108.7° | 109.5° |
| N4 | C7 | H15 | 108.8° | 109.5° |
| O1 | C3 | N4 | 120.5° | 120.3° |
| O1 | C3 | C4 | 119.0° | 120.2° |
| C3 | N4 | N3 | 121.2° | 120.4° |
| N4 | C3 | C4 | 120.5° | 119.6° |
| N4 | N3 | C2 | 136.9° | 133.0° |
| N4 | N3 | C1 | 120.7° | 121.0° |
| C2 | C6 | C15 | 120.9° | 120.2° |
| C6 | C2 | N3 | 127.6° | 126.5° |
| C6 | C2 | N2 | 125.0° | 126.4° |
| C6 | C15 | C16 | 120.6° | 119.9° |
| C6 | C15 | CL1 | 121.4° | 120.1° |
| C16 | C15 | CL1 | 118.1° | 120.1° |
| C15 | C16 | H19 | 119.8° | 119.9° |
| C3 | C4 | C9 | 121.7° | 120.4° |
| C3 | C4 | C5 | 117.6° | 119.2° |
| C13 | C14 | C9 | 119.7° | 120.2° |
| C14 | C13 | C12 | 120.8° | 120.3° |
| C14 | C13 | H9 | 119.6° | 119.9° |
| C14 | C9 | C4 | 125.2° | 120.1° |
| C14 | C9 | C10 | 118.7° | 119.9° |
| C2 | N3 | C1 | 102.4° | 106.0° |
| N3 | C2 | N2 | 107.4° | 107.1° |
| N3 | C1 | C5 | 121.2° | 120.3° |
| N3 | C1 | N1 | 107.5° | 107.1° |
| C2 | N2 | N1 | 111.4° | 110.0° |
| C13 | C12 | C11 | 119.9° | 120.1° |
| C13 | C12 | H8 | 120.0° | 119.9° |
| C12 | C13 | H9 | 119.6° | 119.8° |
| C9 | C4 | C5 | 120.7° | 120.4° |
| C4 | C9 | C10 | 116.2° | 120.0° |
| C4 | C5 | C1 | 118.9° | 119.5° |
| C4 | C5 | H13 | 120.5° | 120.2° |
| C9 | C10 | C11 | 121.9° | 119.7° |
| C9 | C10 | H7 | 119.1° | 120.1° |
| C5 | C1 | N1 | 131.3° | 132.6° |
| C1 | C5 | H13 | 120.6° | 120.2° |
| C1 | N1 | N2 | 111.3° | 109.7° |
| C12 | C11 | C10 | 119.0° | 119.9° |
| C12 | C11 | C21 | 122.4° | 120.1° |
| C11 | C12 | H8 | 120.0° | 120.0° |
| C10 | C11 | C21 | 118.6° | 120.1° |
| C11 | C10 | H7 | 119.1° | 120.2° |
| C11 | C21 | N5 | 116.6° | 120.0° |
| C11 | C21 | O2 | 119.4° | 120.0° |
| N5 | C21 | O2 | 124.1° | 120.0° |
| C21 | N5 | C22 | 124.1° | 120.0° |
| C21 | N5 | H6 | 118.0° | 120.0° |
| N5 | C22 | C23 | 117.1° | 117.5° |
| N5 | C22 | C24 | 117.3° | 117.5° |
| N5 | C22 | H5 | 93.4° | 115.6° |
| C22 | N5 | H6 | 117.9° | 120.0° |
| C23 | C22 | C24 | 59.7° | 60.0° |
| C22 | C23 | C24 | 60.1° | 60.0° |
| C22 | C23 | H1 | 130.8° | 117.5° |
| C22 | C23 | H2 | 130.8° | 117.5° |
| C23 | C22 | H5 | 135.3° | 117.5° |
| C22 | C24 | C23 | 60.2° | 60.0° |
| C22 | C24 | H3 | 130.8° | 117.5° |
| C22 | C24 | H4 | 130.8° | 117.5° |
| C24 | C22 | H5 | 135.0° | 117.5° |
| C24 | C23 | H1 | 130.8° | 117.5° |
| C24 | C23 | H2 | 130.8° | 117.4° |
| C23 | C24 | H3 | 130.8° | 117.5° |
| C23 | C24 | H4 | 130.8° | 117.5° |
| H1 | C23 | H2 | 81.9° | 115.6° |
| H3 | C24 | H4 | 81.9° | 115.6° |
| H10 | C20 | H11 | 109.5° | 109.5° |
| H10 | C20 | H12 | 109.5° | 109.5° |
| H11 | C20 | H12 | 109.5° | 109.5° |
| H14 | C7 | H15 | 110.2° | 109.5° |
| H16 | C8 | H17 | 109.5° | 109.5° |
| H16 | C8 | H18 | 109.4° | 109.5° |
| H17 | C8 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C7 | N4 | H14 | 120.0° | 120.0° |
| C8 | C7 | N4 | H15 | 120.0° | 120.0° |
| C8 | C7 | N4 | C3 | 87.1° | 95.2° |
| C8 | C7 | N4 | N3 | 93.5° | 84.9° |
| C8 | C7 | H14 | H15 | 119.1° | 120.0° |
| C7 | C8 | H16 | H17 | 120.0° | 120.0° |
| C7 | C8 | H16 | H18 | 120.0° | 120.0° |
| C7 | C8 | H17 | H18 | 120.0° | 120.0° |
| F1 | C19 | C18 | C6 | 179.0° | 179.4° |
| F1 | C19 | C18 | C17 | 179.7° | 180.0° |
| F1 | C19 | C6 | C2 | 1.3° | 0.2° |
| F1 | C19 | C6 | C15 | 179.9° | 180.0° |
| F1 | C19 | C18 | H21 | 0.3° | 0.6° |
| C19 | C18 | C17 | H21 | 180.0° | 179.4° |
| C19 | C18 | C17 | C16 | 0.3° | 0.4° |
| C18 | C19 | C6 | C2 | 179.7° | 179.7° |
| C18 | C19 | C6 | C15 | 1.1° | 0.6° |
| C19 | C18 | C17 | H20 | 179.7° | 179.8° |
| C17 | C18 | C19 | C6 | 0.7° | 0.6° |
| C18 | C17 | C16 | H20 | 180.0° | 179.9° |
| C18 | C17 | C16 | C15 | 0.3° | 0.1° |
| C18 | C17 | C16 | H19 | 179.7° | 180.0° |
| C19 | C6 | C2 | C15 | 178.6° | 179.7° |
| C19 | C6 | C15 | C16 | 1.1° | 0.3° |
| C19 | C6 | C2 | N3 | 92.9° | 76.6° |
| C19 | C6 | C2 | N2 | 87.1° | 103.4° |
| C19 | C6 | C15 | CL1 | 179.9° | 179.8° |
| C6 | C19 | C18 | H21 | 179.3° | 180.0° |
| C17 | C16 | C15 | C6 | 0.7° | 0.1° |
| C17 | C16 | C15 | H19 | 180.0° | 179.9° |
| C17 | C16 | C15 | CL1 | 179.8° | 180.0° |
| C16 | C17 | C18 | H21 | 179.7° | 179.7° |
| C20 | C14 | C13 | C9 | 179.9° | 179.7° |
| C20 | C14 | C13 | C12 | 179.8° | 180.0° |
| C20 | C14 | C9 | C4 | 0.1° | 0.3° |
| C20 | C14 | C9 | C10 | 179.7° | 180.0° |
| C20 | C14 | C13 | H9 | 0.2° | 0.0° |
| C14 | C20 | H10 | H11 | 120.0° | 120.0° |
| C14 | C20 | H10 | H12 | 120.0° | 120.0° |
| C14 | C20 | H11 | H12 | 120.0° | 120.0° |
| C7 | N4 | C3 | O1 | 0.3° | 0.0° |
| C7 | N4 | C3 | N3 | 179.4° | 180.0° |
| C7 | N4 | C3 | C4 | 179.5° | 180.0° |
| C7 | N4 | N3 | C2 | 0.4° | 0.0° |
| C7 | N4 | N3 | C1 | 179.9° | 179.7° |
| N4 | C7 | H14 | H15 | 119.1° | 120.0° |
| N4 | C7 | C8 | H16 | 180.0° | 179.9° |
| N4 | C7 | C8 | H17 | 60.0° | 60.0° |
| N4 | C7 | C8 | H18 | 60.0° | 60.0° |
| O1 | C3 | N4 | C4 | 179.2° | 179.9° |
| O1 | C3 | N4 | N3 | 179.7° | 180.0° |
| O1 | C3 | C4 | C9 | 2.0° | 0.1° |
| O1 | C3 | C4 | C5 | 179.4° | 179.7° |
| C3 | N4 | N3 | C2 | 179.8° | 180.0° |
| C3 | N4 | N3 | C1 | 0.5° | 0.2° |
| N4 | C3 | C4 | C9 | 178.8° | 180.0° |
| N4 | C3 | C4 | C5 | 1.4° | 0.3° |
| C3 | N4 | C7 | H14 | 32.9° | 144.9° |
| C3 | N4 | C7 | H15 | 152.9° | 24.8° |
| N4 | N3 | C2 | C6 | 0.6° | 0.1° |
| N3 | N4 | C3 | C4 | 1.1° | 0.1° |
| N4 | N3 | C2 | C1 | 179.7° | 179.8° |
| N4 | N3 | C2 | N2 | 179.4° | 179.9° |
| N4 | N3 | C1 | C5 | 0.3° | 0.2° |
| N4 | N3 | C1 | N1 | 179.6° | 180.0° |
| N3 | N4 | C7 | H14 | 146.5° | 35.1° |
| N3 | N4 | C7 | H15 | 26.5° | 155.1° |
| C2 | C6 | C15 | C16 | 179.7° | 180.0° |
| C6 | C2 | N3 | N2 | 179.9° | 179.9° |
| C6 | C2 | N3 | C1 | 179.7° | 179.8° |
| C2 | C6 | C15 | CL1 | 1.2° | 0.0° |
| C6 | C2 | N2 | N1 | 179.6° | 179.7° |
| C6 | C15 | C16 | CL1 | 179.1° | 180.0° |
| C15 | C6 | C2 | N3 | 88.5° | 103.6° |
| C15 | C6 | C2 | N2 | 91.5° | 76.3° |
| C6 | C15 | C16 | H19 | 179.3° | 180.0° |
| C15 | C16 | C17 | H20 | 179.7° | 180.0° |
| C3 | C4 | C9 | C14 | 90.4° | 104.7° |
| C3 | C4 | C9 | C5 | 177.4° | 179.6° |
| C3 | C4 | C9 | C10 | 89.4° | 75.1° |
| C3 | C4 | C5 | C1 | 1.1° | 0.3° |
| C3 | C4 | C5 | H13 | 178.9° | 179.8° |
| C14 | C13 | C12 | H9 | 180.0° | 180.0° |
| C13 | C14 | C9 | C4 | 180.0° | 180.0° |
| C13 | C14 | C9 | C10 | 0.2° | 0.3° |
| C14 | C13 | C12 | C11 | 0.2° | 0.0° |
| C14 | C13 | C12 | H8 | 179.8° | 180.0° |
| C13 | C14 | C20 | H10 | 90.0° | 90.0° |
| C13 | C14 | C20 | H11 | 150.0° | 150.0° |
| C13 | C14 | C20 | H12 | 30.0° | 30.0° |
| C9 | C14 | C13 | C12 | 0.2° | 0.2° |
| C14 | C9 | C4 | C10 | 179.8° | 179.8° |
| C14 | C9 | C4 | C5 | 92.3° | 75.0° |
| C14 | C9 | C10 | C11 | 0.2° | 0.0° |
| C14 | C9 | C10 | H7 | 179.8° | 180.0° |
| C9 | C14 | C13 | H9 | 179.8° | 179.7° |
| C9 | C14 | C20 | H10 | 90.0° | 90.3° |
| C9 | C14 | C20 | H11 | 29.9° | 29.7° |
| C9 | C14 | C20 | H12 | 150.0° | 149.7° |
| C2 | N3 | C1 | C5 | 179.9° | 179.9° |
| C2 | N3 | C1 | N1 | 0.1° | 0.2° |
| N3 | C2 | N2 | N1 | 0.4° | 0.3° |
| C1 | N3 | C2 | N2 | 0.3° | 0.3° |
| N3 | C1 | C5 | C4 | 0.6° | 0.0° |
| N3 | C1 | C5 | N1 | 180.0° | 179.7° |
| N3 | C1 | N1 | N2 | 0.1° | 0.0° |
| N3 | C1 | C5 | H13 | 179.4° | 180.0° |
| C2 | N2 | N1 | C1 | 0.3° | 0.2° |
| C13 | C12 | C11 | H8 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 0.3° | 0.3° |
| C13 | C12 | C11 | C21 | 179.8° | 180.0° |
| CL1 | C15 | C16 | H19 | 0.2° | 0.1° |
| C9 | C4 | C5 | C1 | 178.6° | 179.9° |
| C4 | C9 | C10 | C11 | 179.9° | 179.8° |
| C4 | C9 | C10 | H7 | 0.1° | 0.2° |
| C9 | C4 | C5 | H13 | 1.4° | 0.1° |
| C5 | C4 | C9 | C10 | 87.9° | 105.3° |
| C4 | C5 | C1 | H13 | 180.0° | 179.9° |
| C4 | C5 | C1 | N1 | 179.3° | 179.6° |
| C9 | C10 | C11 | C12 | 0.3° | 0.3° |
| C9 | C10 | C11 | H7 | 180.0° | 180.0° |
| C9 | C10 | C11 | C21 | 179.8° | 180.0° |
| C5 | C1 | N1 | N2 | 179.9° | 179.7° |
| N1 | C1 | C5 | H13 | 0.6° | 0.3° |
| C12 | C11 | C10 | C21 | 179.5° | 179.7° |
| C12 | C11 | C21 | N5 | 16.1° | 0.3° |
| C12 | C11 | C21 | O2 | 164.0° | 179.8° |
| C12 | C11 | C10 | H7 | 179.7° | 179.8° |
| C11 | C12 | C13 | H9 | 179.8° | 180.0° |
| C10 | C11 | C21 | N5 | 163.4° | 180.0° |
| C10 | C11 | C21 | O2 | 16.5° | 0.0° |
| C10 | C11 | C12 | H8 | 179.7° | 179.7° |
| C11 | C21 | N5 | O2 | 179.8° | 180.0° |
| C11 | C21 | N5 | C22 | 178.8° | 180.0° |
| C11 | C21 | N5 | H6 | 1.3° | 0.0° |
| C21 | C11 | C10 | H7 | 0.2° | 0.0° |
| C21 | C11 | C12 | H8 | 0.2° | 0.0° |
| C21 | N5 | C22 | H6 | 180.0° | 179.9° |
| C21 | N5 | C22 | C23 | 130.0° | 155.0° |
| C21 | N5 | C22 | C24 | 61.9° | 136.4° |
| C21 | N5 | C22 | H5 | 84.0° | 9.3° |
| O2 | C21 | N5 | C22 | 1.1° | 0.0° |
| O2 | C21 | N5 | H6 | 178.9° | 179.9° |
| N5 | C22 | C23 | C24 | 107.4° | 107.5° |
| N5 | C22 | C23 | H5 | 127.5° | 145.0° |
| N5 | C22 | C24 | H5 | 127.6° | 145.1° |
| N5 | C22 | C23 | H1 | 12.7° | 145.0° |
| N5 | C22 | C23 | H2 | 132.7° | 0.1° |
| N5 | C22 | C24 | H3 | 133.1° | 0.1° |
| N5 | C22 | C24 | H4 | 13.1° | 145.1° |
| C23 | C22 | C24 | H5 | 125.4° | 107.5° |
| C22 | C23 | C24 | H1 | 120.0° | 107.5° |
| C22 | C23 | C24 | H2 | 120.0° | 107.5° |
| C22 | C23 | H1 | H2 | 138.6° | 145.8° |
| C23 | C22 | C24 | H3 | 120.0° | 107.5° |
| C23 | C22 | C24 | H4 | 120.0° | 107.5° |
| C23 | C22 | N5 | H6 | 50.0° | 25.1° |
| C22 | C24 | H3 | H4 | 138.5° | 145.6° |
| C24 | C22 | N5 | H6 | 118.1° | 43.5° |
| C24 | C23 | H1 | H2 | 138.6° | 145.6° |
| C23 | C24 | H3 | H4 | 138.6° | 145.8° |
| H1 | C23 | C24 | H3 | 120.0° | 145.0° |
| H1 | C23 | C24 | H4 | 0.0° | 0.1° |
| H1 | C23 | C22 | H5 | 114.9° | 0.0° |
| H2 | C23 | C24 | H3 | 0.0° | 0.1° |
| H2 | C23 | C24 | H4 | 120.0° | 145.0° |
| H2 | C23 | C22 | H5 | 5.1° | 145.1° |
| H3 | C24 | C22 | H5 | 5.5° | 145.0° |
| H4 | C24 | C22 | H5 | 114.5° | 0.0° |
| H5 | C22 | N5 | H6 | 96.0° | 170.7° |
| H8 | C12 | C13 | H9 | 0.2° | 0.0° |
| H10 | C20 | H11 | H12 | 120.0° | 120.1° |
| H14 | C7 | C8 | H16 | 60.0° | 60.0° |
| H14 | C7 | C8 | H17 | 60.0° | 180.0° |
| H14 | C7 | C8 | H18 | 180.0° | 60.0° |
| H15 | C7 | C8 | H16 | 60.0° | 59.9° |
| H15 | C7 | C8 | H17 | 180.0° | 60.0° |
| H15 | C7 | C8 | H18 | 60.0° | 180.0° |
| H16 | C8 | H17 | H18 | 120.0° | 120.1° |
| H19 | C16 | C17 | H20 | 0.3° | 0.1° |
| H20 | C17 | C18 | H21 | 0.2° | 0.4° |
