A5B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | N2 | doub | 1.32Å | 1.40Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.38Å | Aromatic |
| N2 | C12 | sing | 1.33Å | 1.35Å | Aromatic |
| C9 | C10 | sing | 1.50Å | 1.40Å | |
| C9 | N1 | sing | 1.46Å | 1.48Å | |
| C10 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | N4 | sing | 1.39Å | 1.34Å | |
| C12 | N3 | doub | 1.32Å | 1.34Å | Aromatic |
| N4 | C20 | sing | 1.39Å | 1.35Å | |
| C13 | N3 | sing | 1.34Å | 1.34Å | Aromatic |
| C13 | C14 | sing | 1.48Å | 1.39Å | |
| N1 | C8 | doub | 1.28Å | 1.33Å | |
| C1 | O1 | sing | 1.43Å | 1.42Å | |
| C21 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.36Å | 1.39Å | Aromatic |
| C20 | C25 | sing | 1.39Å | 1.39Å | Aromatic |
| O1 | C2 | sing | 1.36Å | 1.35Å | |
| C14 | C19 | doub | 1.40Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.40Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C15 | sing | 1.47Å | 1.40Å | |
| C8 | C7 | sing | 1.48Å | 1.40Å | |
| C15 | C16 | doub | 1.40Å | 1.39Å | Aromatic |
| C22 | C23 | doub | 1.40Å | 1.39Å | Aromatic |
| C25 | C24 | doub | 1.38Å | 1.40Å | Aromatic |
| C18 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C7 | doub | 1.40Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.40Å | 1.40Å | Aromatic |
| C17 | CL1 | sing | 1.74Å | 1.75Å | |
| C23 | C24 | sing | 1.40Å | 1.40Å | Aromatic |
| C23 | C27 | sing | 1.47Å | 1.41Å | |
| C24 | O2 | sing | 1.36Å | 1.36Å | |
| C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| O4 | C27 | doub | 1.22Å | 1.25Å | |
| C6 | F1 | sing | 1.35Å | 1.43Å | |
| C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C27 | O3 | sing | 1.35Å | 1.25Å | |
| O2 | C26 | sing | 1.43Å | 1.44Å | |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C26 | H1 | sing | 1.09Å | 1.10Å | |
| C26 | H2 | sing | 1.09Å | 1.10Å | |
| C26 | H3 | sing | 1.09Å | 1.10Å | |
| C25 | H4 | sing | 1.08Å | 1.08Å | |
| O3 | H5 | sing | 0.97Å | 0.95Å | |
| C22 | H6 | sing | 1.08Å | 1.08Å | |
| C21 | H7 | sing | 1.08Å | 1.08Å | |
| N4 | H8 | sing | 0.97Å | 1.00Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C19 | H12 | sing | 1.08Å | 1.08Å | |
| C18 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| C5 | H15 | sing | 1.08Å | 1.08Å | |
| C4 | H16 | sing | 1.08Å | 1.08Å | |
| C3 | H17 | sing | 1.08Å | 1.08Å | |
| C1 | H18 | sing | 1.09Å | 1.10Å | |
| C1 | H19 | sing | 1.09Å | 1.10Å | |
| C1 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C11 | C10 | 118.5° | 119.1° |
| C11 | N2 | C12 | 120.6° | 120.8° |
| N2 | C11 | H9 | 120.8° | 120.5° |
| C11 | C10 | C9 | 112.3° | 119.5° |
| C11 | C10 | C13 | 119.0° | 119.0° |
| C10 | C11 | H9 | 120.8° | 120.4° |
| N2 | C12 | N4 | 115.7° | 119.2° |
| N2 | C12 | N3 | 119.9° | 121.8° |
| C10 | C9 | N1 | 110.0° | 109.5° |
| C9 | C10 | C13 | 128.7° | 121.5° |
| C10 | C9 | H10 | 109.3° | 109.5° |
| C10 | C9 | H11 | 109.3° | 109.5° |
| C9 | N1 | C8 | 127.6° | 122.6° |
| N1 | C9 | H10 | 109.4° | 109.5° |
| N1 | C9 | H11 | 109.3° | 109.5° |
| C10 | C13 | N3 | 120.3° | 118.7° |
| C10 | C13 | C14 | 124.6° | 122.8° |
| N4 | C12 | N3 | 124.3° | 119.1° |
| C12 | N4 | C20 | 127.3° | 120.0° |
| C12 | N4 | H8 | 116.3° | 120.0° |
| C12 | N3 | C13 | 121.7° | 120.6° |
| N4 | C20 | C21 | 114.8° | 120.0° |
| N4 | C20 | C25 | 127.3° | 119.8° |
| C20 | N4 | H8 | 116.4° | 120.0° |
| N3 | C13 | C14 | 115.0° | 118.5° |
| C13 | C14 | C19 | 113.7° | 117.3° |
| C13 | C14 | C15 | 125.2° | 123.3° |
| N1 | C8 | C15 | 124.7° | 125.5° |
| N1 | C8 | C7 | 115.2° | 117.3° |
| C1 | O1 | C2 | 110.2° | 117.0° |
| O1 | C1 | H18 | 109.5° | 109.5° |
| O1 | C1 | H19 | 109.5° | 109.5° |
| O1 | C1 | H20 | 109.4° | 109.5° |
| C20 | C21 | C22 | 122.2° | 120.4° |
| C21 | C20 | C25 | 117.9° | 120.2° |
| C20 | C21 | H7 | 118.9° | 119.8° |
| C21 | C22 | C23 | 120.3° | 120.1° |
| C21 | C22 | H6 | 119.8° | 120.0° |
| C22 | C21 | H7 | 118.9° | 119.8° |
| C20 | C25 | C24 | 120.0° | 119.9° |
| C20 | C25 | H4 | 120.0° | 120.0° |
| O1 | C2 | C7 | 115.1° | 120.1° |
| O1 | C2 | C3 | 123.4° | 120.1° |
| C19 | C14 | C15 | 121.1° | 119.4° |
| C14 | C19 | C18 | 118.9° | 120.6° |
| C14 | C19 | H12 | 120.5° | 119.6° |
| C14 | C15 | C8 | 125.8° | 123.3° |
| C14 | C15 | C16 | 119.6° | 119.2° |
| C19 | C18 | C17 | 120.1° | 120.1° |
| C18 | C19 | H12 | 120.5° | 119.8° |
| C19 | C18 | H13 | 120.0° | 120.0° |
| C15 | C8 | C7 | 119.4° | 117.2° |
| C8 | C15 | C16 | 114.4° | 117.5° |
| C8 | C7 | C2 | 120.2° | 120.2° |
| C8 | C7 | C6 | 120.7° | 120.2° |
| C15 | C16 | C17 | 119.9° | 120.6° |
| C15 | C16 | H14 | 120.1° | 119.7° |
| C22 | C23 | C24 | 118.0° | 119.7° |
| C22 | C23 | C27 | 118.1° | 120.1° |
| C23 | C22 | H6 | 119.9° | 119.9° |
| C25 | C24 | C23 | 121.5° | 119.7° |
| C25 | C24 | O2 | 122.5° | 120.2° |
| C24 | C25 | H4 | 120.0° | 120.1° |
| C18 | C17 | C16 | 120.3° | 120.1° |
| C18 | C17 | CL1 | 121.1° | 120.0° |
| C17 | C18 | H13 | 119.9° | 119.9° |
| C16 | C17 | CL1 | 118.6° | 119.9° |
| C17 | C16 | H14 | 120.1° | 119.8° |
| C7 | C2 | C3 | 121.5° | 119.8° |
| C2 | C7 | C6 | 119.1° | 119.6° |
| C2 | C3 | C4 | 119.2° | 120.1° |
| C2 | C3 | H17 | 120.4° | 120.0° |
| C7 | C6 | F1 | 121.6° | 120.1° |
| C7 | C6 | C5 | 120.2° | 119.9° |
| C24 | C23 | C27 | 123.9° | 120.1° |
| C23 | C24 | O2 | 116.1° | 120.2° |
| C23 | C27 | O4 | 120.5° | 120.0° |
| C23 | C27 | O3 | 120.9° | 120.0° |
| C24 | O2 | C26 | 116.2° | 117.0° |
| C3 | C4 | C5 | 120.4° | 120.4° |
| C3 | C4 | H16 | 119.8° | 119.8° |
| C4 | C3 | H17 | 120.4° | 119.9° |
| O4 | C27 | O3 | 118.3° | 120.0° |
| F1 | C6 | C5 | 118.2° | 120.0° |
| C6 | C5 | C4 | 119.7° | 120.2° |
| C6 | C5 | H15 | 120.2° | 119.9° |
| C27 | O3 | H5 | 109.5° | 117.0° |
| O2 | C26 | H1 | 109.5° | 109.4° |
| O2 | C26 | H2 | 109.5° | 109.5° |
| O2 | C26 | H3 | 109.5° | 109.5° |
| C4 | C5 | H15 | 120.1° | 119.8° |
| C5 | C4 | H16 | 119.8° | 119.8° |
| H1 | C26 | H2 | 109.5° | 109.4° |
| H1 | C26 | H3 | 109.5° | 109.5° |
| H2 | C26 | H3 | 109.5° | 109.5° |
| H10 | C9 | H11 | 109.5° | 109.4° |
| H18 | C1 | H19 | 109.4° | 109.5° |
| H18 | C1 | H20 | 109.5° | 109.5° |
| H19 | C1 | H20 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C11 | C10 | H9 | 180.0° | 180.0° |
| N2 | C11 | C10 | C9 | 179.3° | 179.1° |
| N2 | C11 | C10 | C13 | 0.0° | 0.1° |
| C11 | N2 | C12 | N4 | 179.1° | 179.7° |
| C11 | N2 | C12 | N3 | 1.8° | 0.0° |
| C10 | C11 | N2 | C12 | 0.5° | 0.1° |
| C11 | C10 | C9 | C13 | 179.2° | 179.2° |
| C11 | C10 | C9 | N1 | 129.5° | 116.0° |
| C11 | C10 | C13 | N3 | 0.8° | 0.4° |
| C11 | C10 | C13 | C14 | 178.6° | 178.7° |
| C11 | C10 | C9 | H10 | 9.4° | 4.1° |
| C11 | C10 | C9 | H11 | 110.4° | 123.9° |
| N2 | C12 | N4 | N3 | 177.2° | 179.7° |
| N2 | C12 | N4 | C20 | 168.3° | 5.9° |
| N2 | C12 | N3 | C13 | 2.7° | 0.3° |
| N2 | C12 | N4 | H8 | 11.7° | 174.1° |
| C12 | N2 | C11 | H9 | 179.5° | 180.0° |
| C10 | C9 | N1 | H10 | 120.1° | 120.0° |
| C10 | C9 | N1 | H11 | 120.0° | 120.1° |
| C9 | C10 | C13 | N3 | 178.3° | 178.8° |
| C9 | C10 | C13 | C14 | 0.6° | 2.2° |
| C10 | C9 | N1 | C8 | 56.7° | 65.7° |
| C9 | C10 | C11 | H9 | 0.7° | 0.9° |
| C10 | C9 | H10 | H11 | 119.7° | 120.0° |
| N1 | C9 | C10 | C13 | 51.3° | 63.2° |
| C9 | N1 | C8 | C15 | 6.4° | 0.2° |
| C9 | N1 | C8 | C7 | 176.7° | 179.9° |
| N1 | C9 | H10 | H11 | 119.8° | 120.0° |
| C10 | C13 | N3 | C12 | 2.2° | 0.5° |
| C10 | C13 | N3 | C14 | 177.9° | 179.1° |
| C10 | C13 | C14 | C19 | 147.8° | 141.2° |
| C10 | C13 | C14 | C15 | 30.1° | 38.8° |
| C13 | C10 | C11 | H9 | 180.0° | 179.9° |
| C13 | C10 | C9 | H10 | 171.4° | 176.8° |
| C13 | C10 | C9 | H11 | 68.8° | 56.9° |
| C12 | N4 | C20 | H8 | 180.0° | 180.0° |
| N4 | C12 | N3 | C13 | 179.8° | 180.0° |
| C12 | N4 | C20 | C21 | 172.6° | 33.7° |
| C12 | N4 | C20 | C25 | 8.1° | 146.5° |
| N3 | C12 | N4 | C20 | 14.5° | 174.4° |
| C12 | N3 | C13 | C14 | 179.8° | 178.6° |
| N3 | C12 | N4 | H8 | 165.5° | 5.6° |
| N4 | C20 | C21 | C25 | 179.3° | 179.8° |
| N4 | C20 | C21 | C22 | 178.9° | 179.9° |
| N4 | C20 | C25 | C24 | 179.8° | 179.7° |
| N4 | C20 | C25 | H4 | 0.2° | 0.2° |
| N4 | C20 | C21 | H7 | 1.1° | 0.2° |
| N3 | C13 | C14 | C19 | 30.1° | 37.9° |
| N3 | C13 | C14 | C15 | 152.0° | 142.2° |
| C13 | C14 | C19 | C15 | 178.0° | 180.0° |
| C13 | C14 | C19 | C18 | 177.9° | 179.8° |
| C13 | C14 | C15 | C8 | 4.4° | 0.9° |
| C13 | C14 | C15 | C16 | 179.3° | 179.5° |
| C13 | C14 | C19 | H12 | 2.1° | 0.3° |
| N1 | C8 | C15 | C14 | 32.1° | 41.2° |
| N1 | C8 | C15 | C7 | 169.9° | 179.9° |
| N1 | C8 | C15 | C16 | 151.5° | 139.2° |
| N1 | C8 | C7 | C2 | 67.3° | 90.2° |
| N1 | C8 | C7 | C6 | 110.1° | 90.0° |
| C8 | N1 | C9 | H10 | 176.8° | 174.3° |
| C8 | N1 | C9 | H11 | 63.3° | 54.4° |
| C1 | O1 | C2 | C7 | 142.9° | 180.0° |
| C1 | O1 | C2 | C3 | 37.9° | 0.2° |
| O1 | C1 | H18 | H19 | 120.0° | 120.0° |
| O1 | C1 | H18 | H20 | 120.0° | 120.0° |
| O1 | C1 | H19 | H20 | 120.0° | 120.0° |
| C20 | C21 | C22 | H7 | 180.0° | 179.8° |
| C20 | C21 | C22 | C23 | 2.3° | 0.2° |
| C21 | C20 | C25 | C24 | 0.9° | 0.1° |
| C21 | C20 | C25 | H4 | 179.0° | 180.0° |
| C20 | C21 | C22 | H6 | 177.7° | 179.8° |
| C21 | C20 | N4 | H8 | 7.4° | 146.3° |
| C22 | C21 | C20 | C25 | 1.8° | 0.2° |
| C21 | C22 | C23 | H6 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 1.9° | 0.1° |
| C21 | C22 | C23 | C27 | 179.3° | 180.0° |
| C20 | C25 | C24 | H4 | 180.0° | 179.9° |
| C20 | C25 | C24 | C23 | 0.6° | 0.3° |
| C20 | C25 | C24 | O2 | 179.4° | 180.0° |
| C25 | C20 | C21 | H7 | 178.2° | 180.0° |
| C25 | C20 | N4 | H8 | 171.9° | 33.4° |
| O1 | C2 | C7 | C8 | 1.3° | 0.1° |
| O1 | C2 | C7 | C3 | 179.3° | 179.8° |
| O1 | C2 | C7 | C6 | 178.8° | 179.7° |
| O1 | C2 | C3 | C4 | 179.8° | 179.7° |
| O1 | C2 | C3 | H17 | 0.2° | 0.1° |
| C2 | O1 | C1 | H18 | 180.0° | 179.9° |
| C2 | O1 | C1 | H19 | 60.0° | 59.9° |
| C2 | O1 | C1 | H20 | 60.0° | 60.1° |
| C14 | C19 | C18 | H12 | 180.0° | 179.9° |
| C19 | C14 | C15 | C8 | 177.9° | 179.2° |
| C19 | C14 | C15 | C16 | 1.6° | 0.4° |
| C14 | C19 | C18 | C17 | 0.8° | 0.1° |
| C14 | C19 | C18 | H13 | 179.3° | 179.9° |
| C15 | C14 | C19 | C18 | 0.1° | 0.2° |
| C14 | C15 | C8 | C16 | 176.5° | 179.6° |
| C14 | C15 | C8 | C7 | 137.8° | 138.9° |
| C14 | C15 | C16 | C17 | 2.6° | 0.3° |
| C15 | C14 | C19 | H12 | 179.9° | 179.7° |
| C14 | C15 | C16 | H14 | 177.4° | 179.7° |
| C19 | C18 | C17 | H13 | 180.0° | 180.0° |
| C19 | C18 | C17 | C16 | 0.2° | 0.2° |
| C19 | C18 | C17 | CL1 | 180.0° | 179.9° |
| C8 | C15 | C16 | C17 | 179.3° | 179.3° |
| C15 | C8 | C7 | C2 | 121.8° | 89.8° |
| C15 | C8 | C7 | C6 | 60.7° | 90.0° |
| C8 | C15 | C16 | H14 | 0.7° | 0.7° |
| C7 | C8 | C15 | C16 | 38.6° | 40.7° |
| C8 | C7 | C2 | C6 | 177.5° | 179.8° |
| C8 | C7 | C2 | C3 | 179.5° | 179.7° |
| C8 | C7 | C6 | F1 | 2.2° | 0.0° |
| C8 | C7 | C6 | C5 | 179.5° | 180.0° |
| C15 | C16 | C17 | C18 | 1.9° | 0.1° |
| C15 | C16 | C17 | H14 | 180.0° | 180.0° |
| C15 | C16 | C17 | CL1 | 178.3° | 179.9° |
| C22 | C23 | C24 | C25 | 1.1° | 0.3° |
| C22 | C23 | C24 | C27 | 177.3° | 179.9° |
| C22 | C23 | C24 | O2 | 179.9° | 180.0° |
| C22 | C23 | C27 | O4 | 26.0° | 179.9° |
| C22 | C23 | C27 | O3 | 146.7° | 0.0° |
| C23 | C22 | C21 | H7 | 177.7° | 180.0° |
| C25 | C24 | C23 | O2 | 178.8° | 179.7° |
| C25 | C24 | C23 | C27 | 178.4° | 179.7° |
| C25 | C24 | O2 | C26 | 7.6° | 0.0° |
| C18 | C17 | C16 | CL1 | 179.8° | 179.9° |
| C17 | C18 | C19 | H12 | 179.2° | 180.0° |
| C18 | C17 | C16 | H14 | 178.1° | 180.0° |
| C16 | C17 | C18 | H13 | 179.7° | 179.9° |
| C7 | C2 | C3 | C4 | 1.0° | 0.6° |
| C2 | C7 | C6 | F1 | 179.6° | 179.8° |
| C2 | C7 | C6 | C5 | 2.0° | 0.3° |
| C7 | C2 | C3 | H17 | 179.0° | 179.7° |
| C3 | C2 | C7 | C6 | 2.0° | 0.5° |
| C2 | C3 | C4 | H17 | 180.0° | 179.7° |
| C2 | C3 | C4 | C5 | 0.0° | 0.3° |
| C2 | C3 | C4 | H16 | 180.0° | 179.7° |
| C7 | C6 | F1 | C5 | 178.4° | 180.0° |
| C7 | C6 | C5 | C4 | 1.1° | 0.0° |
| C7 | C6 | C5 | H15 | 178.9° | 180.0° |
| CL1 | C17 | C18 | H13 | 0.1° | 0.1° |
| CL1 | C17 | C16 | H14 | 1.7° | 0.1° |
| C24 | C23 | C27 | O4 | 156.7° | 0.0° |
| C24 | C23 | C27 | O3 | 30.6° | 179.9° |
| C23 | C24 | O2 | C26 | 173.5° | 179.7° |
| C23 | C24 | C25 | H4 | 179.4° | 179.7° |
| C24 | C23 | C22 | H6 | 178.1° | 179.9° |
| C27 | C23 | C24 | O2 | 2.8° | 0.0° |
| C23 | C27 | O4 | O3 | 173.0° | 180.0° |
| C23 | C27 | O3 | H5 | 172.9° | 180.0° |
| C27 | C23 | C22 | H6 | 0.7° | 0.0° |
| C24 | O2 | C26 | H1 | 180.0° | 179.9° |
| C24 | O2 | C26 | H2 | 60.0° | 60.0° |
| C24 | O2 | C26 | H3 | 60.0° | 60.0° |
| O2 | C24 | C25 | H4 | 0.6° | 0.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C3 | C4 | C5 | H16 | 180.0° | 180.0° |
| C3 | C4 | C5 | H15 | 179.9° | 180.0° |
| O4 | C27 | O3 | H5 | 0.0° | 0.0° |
| F1 | C6 | C5 | C4 | 179.5° | 179.9° |
| F1 | C6 | C5 | H15 | 0.5° | 0.1° |
| C6 | C5 | C4 | H15 | 180.0° | 180.0° |
| C6 | C5 | C4 | H16 | 179.9° | 180.0° |
| O2 | C26 | H1 | H2 | 120.0° | 120.0° |
| O2 | C26 | H1 | H3 | 120.0° | 120.0° |
| O2 | C26 | H2 | H3 | 120.0° | 120.1° |
| C5 | C4 | C3 | H17 | 180.0° | 180.0° |
| H1 | C26 | H2 | H3 | 120.0° | 120.0° |
| H6 | C22 | C21 | H7 | 2.3° | 0.0° |
| H12 | C19 | C18 | H13 | 0.8° | 0.0° |
| H15 | C5 | C4 | H16 | 0.1° | 0.0° |
| H16 | C4 | C3 | H17 | 0.0° | 0.0° |
| H18 | C1 | H19 | H20 | 120.0° | 120.0° |
