713
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| C2 | C7 | sing | 1.40Å | 1.33Å | Aromatic |
| C2 | N3 | doub | 1.31Å | 1.33Å | Aromatic |
| C7 | C5 | doub | 1.35Å | 1.33Å | Aromatic |
| N3 | N4 | sing | 1.40Å | 1.24Å | Aromatic |
| C5 | N4 | sing | 1.35Å | 1.34Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.53Å | |
| N4 | C8 | sing | 1.47Å | 1.49Å | |
| C8 | C9 | sing | 1.51Å | 1.39Å | |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C26 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.40Å | 1.39Å | Aromatic |
| C25 | C12 | sing | 1.40Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.48Å | 1.39Å | |
| CL1 | C17 | sing | 1.74Å | 1.70Å | |
| C13 | N14 | sing | 1.35Å | 1.34Å | |
| C13 | O24 | doub | 1.22Å | 1.23Å | |
| N14 | C15 | sing | 1.47Å | 1.48Å | |
| C19 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| F21 | C20 | sing | 1.35Å | 1.43Å | |
| C20 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.51Å | 1.41Å | |
| C16 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | H1 | sing | 1.08Å | 1.08Å | |
| C22 | H2 | sing | 1.08Å | 1.08Å | |
| C23 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| N14 | H6 | sing | 0.97Å | 1.00Å | |
| C25 | H7 | sing | 1.08Å | 1.08Å | |
| C26 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H15 | sing | 1.09Å | 1.10Å | |
| C7 | H16 | sing | 1.08Å | 1.08Å | |
| C6 | H17 | sing | 1.09Å | 1.10Å | |
| C6 | H18 | sing | 1.09Å | 1.10Å | |
| C6 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C7 | 125.2° | 125.9° |
| C1 | C2 | N3 | 124.5° | 125.9° |
| C2 | C1 | H13 | 109.5° | 109.4° |
| C2 | C1 | H14 | 109.5° | 109.5° |
| C2 | C1 | H15 | 109.5° | 109.5° |
| C7 | C2 | N3 | 110.3° | 108.2° |
| C2 | C7 | C5 | 103.1° | 107.9° |
| C2 | C7 | H16 | 128.5° | 126.0° |
| C2 | N3 | N4 | 108.6° | 108.2° |
| C7 | C5 | N4 | 109.9° | 107.7° |
| C7 | C5 | C6 | 123.8° | 126.1° |
| C5 | C7 | H16 | 128.5° | 126.1° |
| N3 | N4 | C5 | 108.2° | 107.9° |
| N3 | N4 | C8 | 119.9° | 126.0° |
| N4 | C5 | C6 | 126.3° | 126.1° |
| C5 | N4 | C8 | 131.8° | 126.0° |
| C5 | C6 | H17 | 109.5° | 109.5° |
| C5 | C6 | H18 | 109.4° | 109.4° |
| C5 | C6 | H19 | 109.4° | 109.5° |
| N4 | C8 | C9 | 110.6° | 109.5° |
| N4 | C8 | H11 | 109.2° | 109.4° |
| N4 | C8 | H12 | 109.2° | 109.5° |
| C8 | C9 | C10 | 120.7° | 119.9° |
| C8 | C9 | C26 | 118.9° | 119.9° |
| C9 | C8 | H11 | 109.2° | 109.5° |
| C9 | C8 | H12 | 109.2° | 109.5° |
| C10 | C9 | C26 | 120.4° | 120.3° |
| C9 | C10 | C11 | 120.0° | 120.2° |
| C9 | C10 | H10 | 120.0° | 119.9° |
| C9 | C26 | C25 | 119.5° | 120.2° |
| C9 | C26 | H8 | 120.3° | 119.9° |
| C10 | C11 | C12 | 119.5° | 119.8° |
| C10 | C11 | H9 | 120.3° | 120.1° |
| C11 | C10 | H10 | 120.0° | 120.0° |
| C26 | C25 | C12 | 120.5° | 119.8° |
| C26 | C25 | H7 | 119.7° | 120.0° |
| C25 | C26 | H8 | 120.3° | 119.9° |
| C11 | C12 | C25 | 120.2° | 119.7° |
| C11 | C12 | C13 | 122.0° | 120.1° |
| C12 | C11 | H9 | 120.2° | 120.1° |
| C25 | C12 | C13 | 117.8° | 120.1° |
| C12 | C25 | H7 | 119.8° | 120.1° |
| C12 | C13 | N14 | 116.8° | 120.0° |
| C12 | C13 | O24 | 120.1° | 120.0° |
| CL1 | C17 | C19 | 119.6° | 120.0° |
| CL1 | C17 | C16 | 119.6° | 120.0° |
| N14 | C13 | O24 | 123.0° | 120.0° |
| C13 | N14 | C15 | 121.1° | 120.0° |
| C13 | N14 | H6 | 119.4° | 120.0° |
| N14 | C15 | C16 | 107.7° | 109.5° |
| N14 | C15 | H4 | 109.9° | 109.5° |
| N14 | C15 | H5 | 109.9° | 109.5° |
| C15 | N14 | H6 | 119.5° | 120.0° |
| C17 | C19 | C20 | 119.9° | 120.0° |
| C19 | C17 | C16 | 120.8° | 120.0° |
| C17 | C19 | H1 | 120.0° | 120.0° |
| C19 | C20 | F21 | 119.9° | 120.0° |
| C19 | C20 | C22 | 119.4° | 120.0° |
| C20 | C19 | H1 | 120.1° | 120.1° |
| C17 | C16 | C15 | 119.6° | 120.0° |
| C17 | C16 | C23 | 119.2° | 120.1° |
| F21 | C20 | C22 | 120.8° | 120.0° |
| C20 | C22 | C23 | 120.6° | 120.0° |
| C20 | C22 | H2 | 119.7° | 120.0° |
| C15 | C16 | C23 | 121.1° | 120.0° |
| C16 | C15 | H4 | 109.9° | 109.5° |
| C16 | C15 | H5 | 109.9° | 109.5° |
| C16 | C23 | C22 | 120.1° | 120.0° |
| C16 | C23 | H3 | 120.0° | 120.0° |
| C23 | C22 | H2 | 119.7° | 120.0° |
| C22 | C23 | H3 | 120.0° | 119.9° |
| H4 | C15 | H5 | 109.4° | 109.5° |
| H11 | C8 | H12 | 109.5° | 109.5° |
| H13 | C1 | H14 | 109.4° | 109.5° |
| H13 | C1 | H15 | 109.5° | 109.4° |
| H14 | C1 | H15 | 109.5° | 109.5° |
| H17 | C6 | H18 | 109.5° | 109.5° |
| H17 | C6 | H19 | 109.5° | 109.4° |
| H18 | C6 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C7 | N3 | 179.9° | 179.7° |
| C1 | C2 | C7 | C5 | 180.0° | 180.0° |
| C1 | C2 | N3 | N4 | 179.8° | 179.8° |
| C2 | C1 | H13 | H14 | 120.0° | 120.0° |
| C2 | C1 | H13 | H15 | 120.0° | 120.0° |
| C2 | C1 | H14 | H15 | 120.0° | 120.0° |
| C1 | C2 | C7 | H16 | 0.0° | 0.3° |
| C2 | C7 | C5 | H16 | 180.0° | 179.7° |
| C7 | C2 | N3 | N4 | 0.2° | 0.1° |
| C2 | C7 | C5 | N4 | 0.3° | 0.4° |
| C2 | C7 | C5 | C6 | 179.9° | 180.0° |
| C7 | C2 | C1 | H13 | 179.9° | 90.0° |
| C7 | C2 | C1 | H14 | 60.1° | 150.0° |
| C7 | C2 | C1 | H15 | 59.9° | 30.0° |
| N3 | C2 | C7 | C5 | 0.1° | 0.3° |
| C2 | N3 | N4 | C5 | 0.4° | 0.2° |
| C2 | N3 | N4 | C8 | 180.0° | 180.0° |
| N3 | C2 | C1 | H13 | 0.0° | 89.7° |
| N3 | C2 | C1 | H14 | 120.0° | 30.3° |
| N3 | C2 | C1 | H15 | 120.0° | 150.3° |
| N3 | C2 | C7 | H16 | 179.9° | 180.0° |
| C7 | C5 | N4 | N3 | 0.5° | 0.4° |
| C7 | C5 | N4 | C6 | 179.7° | 179.6° |
| C7 | C5 | N4 | C8 | 180.0° | 179.8° |
| C7 | C5 | C6 | H17 | 90.1° | 90.0° |
| C7 | C5 | C6 | H18 | 149.9° | 150.0° |
| C7 | C5 | C6 | H19 | 29.9° | 30.0° |
| N3 | N4 | C5 | C8 | 179.6° | 179.8° |
| N3 | N4 | C5 | C6 | 179.8° | 180.0° |
| N3 | N4 | C8 | C9 | 119.9° | 90.0° |
| N3 | N4 | C8 | H11 | 120.0° | 30.1° |
| N3 | N4 | C8 | H12 | 0.3° | 150.0° |
| C5 | N4 | C8 | C9 | 60.6° | 90.2° |
| C5 | N4 | C8 | H11 | 59.5° | 149.7° |
| C5 | N4 | C8 | H12 | 179.2° | 29.8° |
| N4 | C5 | C7 | H16 | 179.7° | 179.9° |
| N4 | C5 | C6 | H17 | 90.1° | 90.5° |
| N4 | C5 | C6 | H18 | 29.9° | 29.5° |
| N4 | C5 | C6 | H19 | 149.8° | 149.5° |
| C6 | C5 | N4 | C8 | 0.2° | 0.2° |
| C6 | C5 | C7 | H16 | 0.1° | 0.3° |
| C5 | C6 | H17 | H18 | 120.0° | 120.0° |
| C5 | C6 | H17 | H19 | 120.0° | 120.0° |
| C5 | C6 | H18 | H19 | 120.0° | 120.0° |
| N4 | C8 | C9 | H11 | 120.1° | 120.0° |
| N4 | C8 | C9 | H12 | 120.2° | 120.0° |
| N4 | C8 | C9 | C10 | 42.9° | 90.0° |
| N4 | C8 | C9 | C26 | 137.4° | 90.3° |
| N4 | C8 | H11 | H12 | 119.5° | 119.9° |
| C8 | C9 | C10 | C26 | 179.7° | 179.7° |
| C8 | C9 | C10 | C11 | 179.7° | 180.0° |
| C8 | C9 | C26 | C25 | 179.8° | 180.0° |
| C8 | C9 | C26 | H8 | 0.2° | 0.1° |
| C8 | C9 | C10 | H10 | 0.3° | 0.1° |
| C9 | C8 | H11 | H12 | 119.5° | 120.0° |
| C9 | C10 | C11 | H10 | 180.0° | 179.9° |
| C10 | C9 | C26 | C25 | 0.5° | 0.3° |
| C9 | C10 | C11 | C12 | 1.1° | 0.0° |
| C10 | C9 | C26 | H8 | 179.5° | 179.8° |
| C9 | C10 | C11 | H9 | 178.9° | 180.0° |
| C10 | C9 | C8 | H11 | 163.0° | 150.0° |
| C10 | C9 | C8 | H12 | 77.3° | 30.0° |
| C26 | C9 | C10 | C11 | 0.6° | 0.3° |
| C9 | C26 | C25 | H8 | 180.0° | 179.9° |
| C9 | C26 | C25 | C12 | 0.8° | 0.0° |
| C9 | C26 | C25 | H7 | 179.2° | 180.0° |
| C26 | C9 | C10 | H10 | 179.4° | 179.7° |
| C26 | C9 | C8 | H11 | 17.3° | 29.7° |
| C26 | C9 | C8 | H12 | 102.4° | 149.7° |
| C10 | C11 | C12 | H9 | 180.0° | 180.0° |
| C10 | C11 | C12 | C25 | 1.4° | 0.3° |
| C10 | C11 | C12 | C13 | 178.5° | 179.9° |
| C26 | C25 | C12 | C11 | 1.2° | 0.3° |
| C26 | C25 | C12 | H7 | 180.0° | 180.0° |
| C26 | C25 | C12 | C13 | 178.5° | 179.9° |
| C11 | C12 | C25 | C13 | 177.3° | 179.6° |
| C11 | C12 | C13 | N14 | 3.6° | 0.4° |
| C11 | C12 | C13 | O24 | 171.7° | 179.7° |
| C11 | C12 | C25 | H7 | 178.7° | 179.7° |
| C12 | C11 | C10 | H10 | 178.9° | 179.9° |
| C25 | C12 | C13 | N14 | 179.2° | 180.0° |
| C25 | C12 | C13 | O24 | 5.5° | 0.1° |
| C12 | C25 | C26 | H8 | 179.2° | 179.9° |
| C25 | C12 | C11 | H9 | 178.6° | 179.7° |
| C12 | C13 | N14 | O24 | 175.2° | 179.9° |
| C12 | C13 | N14 | C15 | 176.0° | 179.9° |
| C12 | C13 | N14 | H6 | 4.0° | 0.0° |
| C13 | C12 | C25 | H7 | 1.5° | 0.1° |
| C13 | C12 | C11 | H9 | 1.4° | 0.1° |
| CL1 | C17 | C19 | C16 | 179.9° | 179.7° |
| CL1 | C17 | C19 | C20 | 179.8° | 180.0° |
| CL1 | C17 | C16 | C15 | 0.7° | 0.0° |
| CL1 | C17 | C16 | C23 | 179.8° | 179.7° |
| CL1 | C17 | C19 | H1 | 0.2° | 0.1° |
| C13 | N14 | C15 | H6 | 180.0° | 180.0° |
| C13 | N14 | C15 | C16 | 81.8° | 180.0° |
| C13 | N14 | C15 | H4 | 37.9° | 60.0° |
| C13 | N14 | C15 | H5 | 158.4° | 60.0° |
| O24 | C13 | N14 | C15 | 0.8° | 0.0° |
| O24 | C13 | N14 | H6 | 179.2° | 180.0° |
| N14 | C15 | C16 | C17 | 70.4° | 80.0° |
| N14 | C15 | C16 | H4 | 119.7° | 120.0° |
| N14 | C15 | C16 | H5 | 119.8° | 120.0° |
| N14 | C15 | C16 | C23 | 108.6° | 99.7° |
| N14 | C15 | H4 | H5 | 120.8° | 120.0° |
| C17 | C19 | C20 | H1 | 180.0° | 180.0° |
| C17 | C19 | C20 | F21 | 179.7° | 179.9° |
| C17 | C19 | C20 | C22 | 0.5° | 0.0° |
| C19 | C17 | C16 | C15 | 179.2° | 179.7° |
| C19 | C17 | C16 | C23 | 0.1° | 0.5° |
| C20 | C19 | C17 | C16 | 0.3° | 0.3° |
| C19 | C20 | F21 | C22 | 179.8° | 179.9° |
| C19 | C20 | C22 | C23 | 0.3° | 0.1° |
| C19 | C20 | C22 | H2 | 179.7° | 180.0° |
| C17 | C16 | C15 | C23 | 179.0° | 179.7° |
| C17 | C16 | C23 | C22 | 0.4° | 0.6° |
| C16 | C17 | C19 | H1 | 179.7° | 179.8° |
| C17 | C16 | C23 | H3 | 179.7° | 179.7° |
| C17 | C16 | C15 | H4 | 169.9° | 160.0° |
| C17 | C16 | C15 | H5 | 49.4° | 40.0° |
| F21 | C20 | C22 | C23 | 179.9° | 180.0° |
| F21 | C20 | C19 | H1 | 0.3° | 0.1° |
| F21 | C20 | C22 | H2 | 0.1° | 0.1° |
| C20 | C22 | C23 | C16 | 0.1° | 0.3° |
| C20 | C22 | C23 | H2 | 180.0° | 179.9° |
| C22 | C20 | C19 | H1 | 179.5° | 180.0° |
| C20 | C22 | C23 | H3 | 179.9° | 179.9° |
| C15 | C16 | C23 | C22 | 179.4° | 179.7° |
| C15 | C16 | C23 | H3 | 0.6° | 0.0° |
| C16 | C15 | H4 | H5 | 120.8° | 120.0° |
| C16 | C15 | N14 | H6 | 98.2° | 0.0° |
| C16 | C23 | C22 | H3 | 180.0° | 179.7° |
| C16 | C23 | C22 | H2 | 179.9° | 179.7° |
| C23 | C16 | C15 | H4 | 11.1° | 20.2° |
| C23 | C16 | C15 | H5 | 131.6° | 140.3° |
| H2 | C22 | C23 | H3 | 0.1° | 0.0° |
| H4 | C15 | N14 | H6 | 142.1° | 120.0° |
| H5 | C15 | N14 | H6 | 21.6° | 120.0° |
| H7 | C25 | C26 | H8 | 0.8° | 0.1° |
| H9 | C11 | C10 | H10 | 1.1° | 0.1° |
| H13 | C1 | H14 | H15 | 120.0° | 120.0° |
| H17 | C6 | H18 | H19 | 120.0° | 120.0° |
