6QB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N2 | sing | 1.46Å | 1.47Å | |
| N2 | C3 | sing | 1.35Å | 1.38Å | Aromatic |
| N2 | N6 | sing | 1.40Å | 1.42Å | Aromatic |
| N7 | C3 | sing | 1.39Å | 1.39Å | |
| N7 | C8 | sing | 1.39Å | 1.36Å | |
| N9 | C8 | doub | 1.32Å | 1.33Å | Aromatic |
| N9 | C10 | sing | 1.32Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.36Å | 1.37Å | Aromatic |
| N6 | C5 | doub | 1.31Å | 1.31Å | Aromatic |
| C8 | N13 | sing | 1.32Å | 1.34Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| N13 | C12 | doub | 1.33Å | 1.33Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.42Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.41Å | Aromatic |
| C12 | C14 | sing | 1.48Å | 1.49Å | |
| C14 | C15 | sing | 1.41Å | 1.42Å | |
| C14 | C20 | doub | 1.38Å | 1.37Å | |
| C15 | C16 | doub | 1.35Å | 1.35Å | |
| F31 | C29 | sing | 1.35Å | 1.35Å | |
| C20 | C18 | sing | 1.40Å | 1.41Å | |
| C16 | N17 | sing | 1.36Å | 1.35Å | |
| C29 | C30 | doub | 1.38Å | 1.40Å | Aromatic |
| C29 | C28 | sing | 1.39Å | 1.39Å | Aromatic |
| C18 | N17 | sing | 1.35Å | 1.35Å | |
| C18 | O19 | doub | 1.22Å | 1.23Å | |
| C30 | C25 | sing | 1.38Å | 1.37Å | Aromatic |
| N17 | C21 | sing | 1.47Å | 1.47Å | |
| CL1 | C28 | sing | 1.74Å | 1.74Å | |
| C28 | C27 | doub | 1.38Å | 1.38Å | Aromatic |
| C25 | C21 | sing | 1.51Å | 1.51Å | |
| C25 | C26 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | C23 | sing | 1.53Å | 1.56Å | |
| C27 | C26 | sing | 1.38Å | 1.38Å | Aromatic |
| C23 | O24 | sing | 1.43Å | 1.45Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C20 | H5 | sing | 1.08Å | 1.08Å | |
| C21 | H6 | sing | 1.09Å | 1.10Å | |
| C26 | H7 | sing | 1.08Å | 1.08Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| N7 | H11 | sing | 0.97Å | 1.00Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| C23 | H14 | sing | 1.09Å | 1.10Å | |
| C23 | H15 | sing | 1.09Å | 1.10Å | |
| O24 | H16 | sing | 0.97Å | 0.95Å | |
| C27 | H17 | sing | 1.08Å | 1.08Å | |
| C30 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N2 | C3 | 128.0° | 126.1° |
| C1 | N2 | N6 | 123.8° | 126.0° |
| N2 | C1 | H8 | 109.5° | 109.5° |
| N2 | C1 | H9 | 109.4° | 109.5° |
| N2 | C1 | H10 | 109.5° | 109.5° |
| C3 | N2 | N6 | 108.1° | 107.9° |
| N2 | C3 | N7 | 123.9° | 126.2° |
| N2 | C3 | C4 | 106.6° | 107.6° |
| N2 | N6 | C5 | 108.0° | 108.4° |
| C3 | N7 | C8 | 128.4° | 120.0° |
| N7 | C3 | C4 | 129.5° | 126.2° |
| C3 | N7 | H11 | 115.8° | 120.0° |
| N7 | C8 | N9 | 119.1° | 119.1° |
| N7 | C8 | N13 | 118.4° | 119.1° |
| C8 | N7 | H11 | 115.8° | 120.0° |
| C8 | N9 | C10 | 120.9° | 121.0° |
| N9 | C8 | N13 | 122.4° | 121.8° |
| N9 | C10 | C11 | 118.2° | 119.2° |
| N9 | C10 | H3 | 120.9° | 120.3° |
| C3 | C4 | C5 | 108.5° | 107.8° |
| C3 | C4 | H1 | 125.8° | 126.1° |
| N6 | C5 | C4 | 108.6° | 108.3° |
| N6 | C5 | H2 | 125.7° | 125.8° |
| C8 | N13 | C12 | 119.3° | 120.6° |
| C10 | C11 | C12 | 117.3° | 118.5° |
| C11 | C10 | H3 | 120.9° | 120.4° |
| C10 | C11 | H12 | 121.4° | 120.8° |
| N13 | C12 | C11 | 121.6° | 119.0° |
| N13 | C12 | C14 | 114.5° | 120.5° |
| C11 | C12 | C14 | 123.7° | 120.6° |
| C12 | C11 | H12 | 121.3° | 120.7° |
| C5 | C4 | H1 | 125.7° | 126.1° |
| C4 | C5 | H2 | 125.7° | 125.9° |
| C12 | C14 | C15 | 117.8° | 120.5° |
| C12 | C14 | C20 | 122.9° | 120.5° |
| C15 | C14 | C20 | 119.2° | 118.9° |
| C14 | C15 | C16 | 120.8° | 119.8° |
| C14 | C15 | H4 | 119.6° | 120.1° |
| C14 | C20 | C18 | 118.0° | 119.0° |
| C14 | C20 | H5 | 121.0° | 120.5° |
| C15 | C16 | N17 | 119.1° | 121.0° |
| C16 | C15 | H4 | 119.6° | 120.1° |
| C15 | C16 | H13 | 120.4° | 119.5° |
| F31 | C29 | C30 | 120.4° | 120.0° |
| F31 | C29 | C28 | 118.6° | 120.0° |
| C20 | C18 | N17 | 120.3° | 120.1° |
| C20 | C18 | O19 | 119.7° | 119.9° |
| C18 | C20 | H5 | 121.0° | 120.5° |
| C16 | N17 | C18 | 122.4° | 121.1° |
| C16 | N17 | C21 | 119.1° | 119.5° |
| N17 | C16 | H13 | 120.4° | 119.5° |
| C30 | C29 | C28 | 121.0° | 120.0° |
| C29 | C30 | C25 | 118.4° | 120.0° |
| C29 | C30 | H18 | 120.8° | 120.0° |
| C29 | C28 | CL1 | 121.5° | 120.1° |
| C29 | C28 | C27 | 119.8° | 119.9° |
| N17 | C18 | O19 | 119.9° | 120.0° |
| C18 | N17 | C21 | 118.4° | 119.4° |
| C30 | C25 | C21 | 124.0° | 119.9° |
| C30 | C25 | C26 | 120.3° | 120.1° |
| C25 | C30 | H18 | 120.8° | 120.1° |
| N17 | C21 | C25 | 113.4° | 109.5° |
| N17 | C21 | C23 | 110.4° | 109.5° |
| N17 | C21 | H6 | 105.5° | 109.5° |
| CL1 | C28 | C27 | 118.7° | 120.0° |
| C28 | C27 | C26 | 118.9° | 120.0° |
| C28 | C27 | H17 | 120.6° | 120.0° |
| C21 | C25 | C26 | 115.7° | 120.0° |
| C25 | C21 | C23 | 116.7° | 109.5° |
| C25 | C21 | H6 | 105.0° | 109.5° |
| C25 | C26 | C27 | 121.7° | 120.0° |
| C25 | C26 | H7 | 119.2° | 120.0° |
| C21 | C23 | O24 | 108.3° | 109.5° |
| C23 | C21 | H6 | 104.5° | 109.5° |
| C21 | C23 | H14 | 109.8° | 109.5° |
| C21 | C23 | H15 | 109.8° | 109.5° |
| C27 | C26 | H7 | 119.1° | 120.0° |
| C26 | C27 | H17 | 120.6° | 119.9° |
| O24 | C23 | H14 | 109.8° | 109.5° |
| O24 | C23 | H15 | 109.8° | 109.5° |
| C23 | O24 | H16 | 109.5° | 114.0° |
| H8 | C1 | H9 | 109.5° | 109.5° |
| H8 | C1 | H10 | 109.5° | 109.4° |
| H9 | C1 | H10 | 109.5° | 109.5° |
| H14 | C23 | H15 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N2 | C3 | N6 | 178.7° | 179.8° |
| C1 | N2 | C3 | N7 | 1.8° | 0.1° |
| C1 | N2 | C3 | C4 | 179.3° | 179.9° |
| C1 | N2 | N6 | C5 | 178.1° | 179.9° |
| N2 | C1 | H8 | H9 | 120.0° | 120.0° |
| N2 | C1 | H8 | H10 | 120.0° | 120.0° |
| N2 | C1 | H9 | H10 | 120.0° | 120.1° |
| N2 | C3 | N7 | C4 | 178.7° | 179.9° |
| N2 | C3 | N7 | C8 | 158.1° | 180.0° |
| C3 | N2 | N6 | C5 | 0.6° | 0.0° |
| N2 | C3 | C4 | C5 | 1.6° | 0.1° |
| N2 | C3 | C4 | H1 | 178.4° | 180.0° |
| C3 | N2 | C1 | H8 | 178.5° | 90.0° |
| C3 | N2 | C1 | H9 | 58.4° | 150.0° |
| C3 | N2 | C1 | H10 | 61.5° | 29.9° |
| N2 | C3 | N7 | H11 | 21.9° | 0.0° |
| N6 | N2 | C3 | N7 | 179.6° | 180.0° |
| N6 | N2 | C3 | C4 | 0.6° | 0.1° |
| N2 | N6 | C5 | C4 | 1.6° | 0.1° |
| N2 | N6 | C5 | H2 | 178.5° | 179.8° |
| N6 | N2 | C1 | H8 | 0.0° | 90.2° |
| N6 | N2 | C1 | H9 | 120.0° | 29.8° |
| N6 | N2 | C1 | H10 | 120.0° | 149.9° |
| C3 | N7 | C8 | H11 | 180.0° | 180.0° |
| C3 | N7 | C8 | N9 | 165.0° | 0.2° |
| C3 | N7 | C8 | N13 | 12.9° | 180.0° |
| N7 | C3 | C4 | C5 | 179.6° | 179.9° |
| N7 | C3 | C4 | H1 | 0.4° | 0.0° |
| N7 | C8 | N9 | N13 | 177.8° | 179.8° |
| N7 | C8 | N9 | C10 | 175.6° | 179.7° |
| C8 | N7 | C3 | C4 | 23.3° | 0.1° |
| N7 | C8 | N13 | C12 | 179.6° | 179.9° |
| C8 | N9 | C10 | C11 | 4.9° | 0.1° |
| N9 | C8 | N13 | C12 | 1.8° | 0.1° |
| C8 | N9 | C10 | H3 | 175.1° | 179.7° |
| N9 | C8 | N7 | H11 | 15.0° | 179.8° |
| C10 | N9 | C8 | N13 | 2.2° | 0.1° |
| N9 | C10 | C11 | H3 | 180.0° | 179.8° |
| N9 | C10 | C11 | C12 | 3.6° | 0.1° |
| N9 | C10 | C11 | H12 | 176.4° | 179.8° |
| C3 | C4 | C5 | N6 | 2.0° | 0.1° |
| C3 | C4 | C5 | H1 | 180.0° | 179.9° |
| C3 | C4 | C5 | H2 | 178.0° | 179.8° |
| C4 | C3 | N7 | H11 | 156.7° | 179.9° |
| N6 | C5 | C4 | H2 | 180.0° | 179.9° |
| N6 | C5 | C4 | H1 | 178.0° | 180.0° |
| C8 | N13 | C12 | C11 | 2.9° | 0.4° |
| C8 | N13 | C12 | C14 | 178.0° | 180.0° |
| N13 | C8 | N7 | H11 | 167.1° | 0.0° |
| C10 | C11 | C12 | N13 | 0.2° | 0.4° |
| C10 | C11 | C12 | H12 | 180.0° | 180.0° |
| C10 | C11 | C12 | C14 | 174.8° | 180.0° |
| N13 | C12 | C11 | C14 | 174.6° | 179.6° |
| N13 | C12 | C14 | C15 | 3.8° | 0.4° |
| N13 | C12 | C14 | C20 | 174.2° | 179.6° |
| N13 | C12 | C11 | H12 | 179.8° | 179.6° |
| C11 | C12 | C14 | C15 | 178.8° | 180.0° |
| C11 | C12 | C14 | C20 | 0.7° | 0.0° |
| C12 | C11 | C10 | H3 | 176.4° | 179.9° |
| C12 | C14 | C15 | C20 | 178.1° | 180.0° |
| C12 | C14 | C15 | C16 | 176.9° | 180.0° |
| C12 | C14 | C20 | C18 | 175.4° | 179.5° |
| C12 | C14 | C15 | H4 | 3.1° | 0.3° |
| C12 | C14 | C20 | H5 | 4.6° | 0.3° |
| C14 | C12 | C11 | H12 | 5.2° | 0.0° |
| C14 | C15 | C16 | H4 | 180.0° | 179.7° |
| C15 | C14 | C20 | C18 | 2.6° | 0.5° |
| C14 | C15 | C16 | N17 | 2.1° | 0.3° |
| C15 | C14 | C20 | H5 | 177.3° | 179.7° |
| C14 | C15 | C16 | H13 | 177.9° | 179.7° |
| C20 | C14 | C15 | C16 | 1.2° | 0.0° |
| C14 | C20 | C18 | H5 | 180.0° | 179.2° |
| C14 | C20 | C18 | N17 | 0.9° | 0.8° |
| C14 | C20 | C18 | O19 | 176.3° | 180.0° |
| C20 | C14 | C15 | H4 | 178.8° | 179.7° |
| C15 | C16 | N17 | H13 | 180.0° | 180.0° |
| C15 | C16 | N17 | C18 | 4.0° | 0.0° |
| C15 | C16 | N17 | C21 | 172.9° | 180.0° |
| F31 | C29 | C30 | C28 | 179.0° | 179.7° |
| F31 | C29 | C30 | C25 | 179.0° | 180.0° |
| F31 | C29 | C28 | CL1 | 0.8° | 0.1° |
| F31 | C29 | C28 | C27 | 180.0° | 180.0° |
| F31 | C29 | C30 | H18 | 1.0° | 0.3° |
| C20 | C18 | N17 | C16 | 2.5° | 0.5° |
| C20 | C18 | N17 | O19 | 177.1° | 179.2° |
| C20 | C18 | N17 | C21 | 174.4° | 179.5° |
| C16 | N17 | C18 | C21 | 176.9° | 180.0° |
| C16 | N17 | C18 | O19 | 179.6° | 179.7° |
| C16 | N17 | C21 | C25 | 105.5° | 116.1° |
| C16 | N17 | C21 | C23 | 27.7° | 3.9° |
| N17 | C16 | C15 | H4 | 177.9° | 180.0° |
| C16 | N17 | C21 | H6 | 140.1° | 123.9° |
| C29 | C30 | C25 | H18 | 180.0° | 179.7° |
| C30 | C29 | C28 | CL1 | 179.8° | 179.7° |
| C30 | C29 | C28 | C27 | 0.9° | 0.3° |
| C29 | C30 | C25 | C21 | 179.4° | 180.0° |
| C29 | C30 | C25 | C26 | 0.5° | 0.1° |
| C28 | C29 | C30 | C25 | 0.1° | 0.3° |
| C29 | C28 | CL1 | C27 | 179.3° | 180.0° |
| C29 | C28 | C27 | C26 | 1.4° | 0.0° |
| C29 | C28 | C27 | H17 | 178.6° | 179.9° |
| C28 | C29 | C30 | H18 | 180.0° | 180.0° |
| C18 | N17 | C21 | C25 | 77.5° | 63.9° |
| C18 | N17 | C21 | C23 | 149.3° | 176.1° |
| N17 | C18 | C20 | H5 | 179.1° | 180.0° |
| C18 | N17 | C21 | H6 | 36.9° | 56.1° |
| C18 | N17 | C16 | H13 | 176.0° | 180.0° |
| O19 | C18 | N17 | C21 | 2.8° | 0.3° |
| O19 | C18 | C20 | H5 | 3.8° | 0.8° |
| C30 | C25 | C21 | N17 | 56.3° | 39.1° |
| C30 | C25 | C21 | C26 | 180.0° | 180.0° |
| C30 | C25 | C21 | C23 | 73.8° | 80.9° |
| C30 | C25 | C26 | C27 | 0.1° | 0.2° |
| C30 | C25 | C21 | H6 | 171.0° | 159.1° |
| C30 | C25 | C26 | H7 | 179.9° | 180.0° |
| N17 | C21 | C25 | C23 | 130.1° | 120.0° |
| N17 | C21 | C25 | H6 | 114.7° | 120.0° |
| N17 | C21 | C25 | C26 | 123.7° | 140.9° |
| N17 | C21 | C23 | H6 | 113.0° | 120.0° |
| N17 | C21 | C23 | O24 | 154.9° | 65.9° |
| C21 | N17 | C16 | H13 | 7.1° | 0.0° |
| N17 | C21 | C23 | H14 | 85.3° | 54.1° |
| N17 | C21 | C23 | H15 | 35.0° | 174.1° |
| CL1 | C28 | C27 | C26 | 179.3° | 179.9° |
| CL1 | C28 | C27 | H17 | 0.7° | 0.0° |
| C28 | C27 | C26 | C25 | 0.9° | 0.2° |
| C28 | C27 | C26 | H17 | 180.0° | 179.9° |
| C28 | C27 | C26 | H7 | 179.1° | 180.0° |
| C25 | C21 | C23 | H6 | 115.5° | 120.0° |
| C21 | C25 | C26 | C27 | 179.9° | 179.8° |
| C25 | C21 | C23 | O24 | 73.6° | 54.1° |
| C21 | C25 | C26 | H7 | 0.1° | 0.0° |
| C25 | C21 | C23 | H14 | 46.2° | 174.1° |
| C25 | C21 | C23 | H15 | 166.5° | 65.9° |
| C21 | C25 | C30 | H18 | 0.5° | 0.3° |
| C26 | C25 | C21 | C23 | 106.2° | 99.1° |
| C25 | C26 | C27 | H7 | 180.0° | 179.8° |
| C26 | C25 | C21 | H6 | 9.0° | 20.9° |
| C25 | C26 | C27 | H17 | 179.1° | 179.7° |
| C26 | C25 | C30 | H18 | 179.5° | 179.7° |
| C21 | C23 | O24 | H14 | 119.8° | 120.0° |
| C21 | C23 | O24 | H15 | 119.8° | 120.0° |
| C21 | C23 | H14 | H15 | 120.5° | 120.0° |
| C21 | C23 | O24 | H16 | 180.0° | 180.0° |
| O24 | C23 | C21 | H6 | 41.9° | 174.1° |
| O24 | C23 | H14 | H15 | 120.5° | 120.0° |
| H1 | C4 | C5 | H2 | 2.0° | 0.1° |
| H3 | C10 | C11 | H12 | 3.7° | 0.0° |
| H4 | C15 | C16 | H13 | 2.1° | 0.0° |
| H6 | C21 | C23 | H14 | 161.7° | 65.9° |
| H6 | C21 | C23 | H15 | 78.0° | 54.1° |
| H7 | C26 | C27 | H17 | 0.9° | 0.1° |
| H8 | C1 | H9 | H10 | 120.0° | 120.0° |
| H14 | C23 | O24 | H16 | 60.1° | 60.0° |
| H15 | C23 | O24 | H16 | 60.2° | 60.0° |
