AJ5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O20 | C19 | doub | 1.22Å | 1.24Å | |
| C18 | C19 | sing | 1.41Å | 1.43Å | |
| C18 | C16 | doub | 1.36Å | 1.39Å | |
| C17 | C16 | sing | 1.51Å | 1.53Å | |
| C19 | N21 | sing | 1.34Å | 1.36Å | |
| C16 | C15 | sing | 1.46Å | 1.50Å | |
| N21 | C23 | sing | 1.38Å | 1.36Å | |
| C15 | C23 | doub | 1.41Å | 1.43Å | Aromatic |
| C15 | C14 | sing | 1.40Å | 1.43Å | Aromatic |
| C23 | C24 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | C13 | doub | 1.36Å | 1.38Å | Aromatic |
| C24 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.40Å | 1.41Å | Aromatic |
| C12 | C11 | sing | 1.48Å | 1.50Å | |
| CL | C25 | sing | 1.74Å | 1.77Å | |
| C11 | C25 | doub | 1.40Å | 1.44Å | Aromatic |
| C11 | C10 | sing | 1.40Å | 1.41Å | Aromatic |
| C25 | C27 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C27 | C8 | doub | 1.40Å | 1.42Å | Aromatic |
| C9 | C8 | sing | 1.40Å | 1.40Å | Aromatic |
| C8 | C6 | sing | 1.48Å | 1.51Å | |
| C6 | O7 | doub | 1.22Å | 1.22Å | |
| C6 | N5 | sing | 1.35Å | 1.34Å | |
| N5 | C4 | sing | 1.47Å | 1.47Å | |
| C4 | C3 | sing | 1.53Å | 1.55Å | |
| O2 | C3 | sing | 1.43Å | 1.45Å | |
| O2 | C1 | sing | 1.43Å | 1.44Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C24 | H8 | sing | 1.08Å | 1.08Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| N5 | H14 | sing | 0.97Å | 1.00Å | |
| C9 | H15 | sing | 1.08Å | 1.08Å | |
| C14 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H17 | sing | 1.08Å | 1.08Å | |
| N21 | H18 | sing | 0.97Å | 1.00Å | |
| C27 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O20 | C19 | C18 | 121.7° | 119.2° |
| O20 | C19 | N21 | 117.4° | 119.2° |
| C19 | C18 | C16 | 118.1° | 120.3° |
| C18 | C19 | N21 | 120.8° | 121.6° |
| C19 | C18 | H17 | 121.0° | 119.8° |
| C18 | C16 | C17 | 120.0° | 120.7° |
| C18 | C16 | C15 | 120.0° | 118.6° |
| C16 | C18 | H17 | 120.9° | 119.9° |
| C17 | C16 | C15 | 119.9° | 120.7° |
| C16 | C17 | H5 | 109.5° | 109.5° |
| C16 | C17 | H6 | 109.5° | 109.5° |
| C16 | C17 | H7 | 109.5° | 109.5° |
| C19 | N21 | C23 | 124.8° | 121.0° |
| C19 | N21 | H18 | 117.6° | 119.5° |
| C16 | C15 | C23 | 118.5° | 119.0° |
| C16 | C15 | C14 | 124.4° | 121.0° |
| N21 | C23 | C15 | 117.9° | 119.6° |
| N21 | C23 | C24 | 119.8° | 120.9° |
| C23 | N21 | H18 | 117.6° | 119.5° |
| C23 | C15 | C14 | 117.2° | 120.0° |
| C15 | C23 | C24 | 122.3° | 119.5° |
| C15 | C14 | C13 | 119.3° | 119.9° |
| C15 | C14 | H16 | 120.4° | 120.0° |
| C23 | C24 | C12 | 119.5° | 119.7° |
| C23 | C24 | H8 | 120.2° | 120.1° |
| C14 | C13 | C12 | 122.9° | 120.5° |
| C14 | C13 | H4 | 118.5° | 119.7° |
| C13 | C14 | H16 | 120.4° | 120.1° |
| C24 | C12 | C13 | 118.7° | 120.4° |
| C24 | C12 | C11 | 125.0° | 119.8° |
| C12 | C24 | H8 | 120.3° | 120.2° |
| C13 | C12 | C11 | 116.0° | 119.8° |
| C12 | C13 | H4 | 118.5° | 119.8° |
| C12 | C11 | C25 | 121.3° | 120.0° |
| C12 | C11 | C10 | 120.9° | 120.0° |
| CL | C25 | C11 | 125.1° | 120.0° |
| CL | C25 | C27 | 115.8° | 120.0° |
| C25 | C11 | C10 | 117.6° | 120.0° |
| C11 | C25 | C27 | 119.1° | 120.0° |
| C11 | C10 | C9 | 122.4° | 120.0° |
| C11 | C10 | H3 | 118.8° | 120.0° |
| C25 | C27 | C8 | 121.9° | 120.0° |
| C25 | C27 | H19 | 119.1° | 120.0° |
| C10 | C9 | C8 | 120.4° | 120.0° |
| C9 | C10 | H3 | 118.8° | 119.9° |
| C10 | C9 | H15 | 119.8° | 120.0° |
| C27 | C8 | C9 | 118.6° | 120.0° |
| C27 | C8 | C6 | 120.3° | 120.0° |
| C8 | C27 | H19 | 119.1° | 120.0° |
| C9 | C8 | C6 | 121.1° | 120.0° |
| C8 | C9 | H15 | 119.8° | 120.0° |
| C8 | C6 | O7 | 118.4° | 120.0° |
| C8 | C6 | N5 | 122.4° | 120.0° |
| O7 | C6 | N5 | 119.0° | 120.0° |
| C6 | N5 | C4 | 123.8° | 120.0° |
| C6 | N5 | H14 | 118.1° | 120.0° |
| N5 | C4 | C3 | 106.9° | 109.4° |
| N5 | C4 | H1 | 110.1° | 109.5° |
| N5 | C4 | H2 | 110.1° | 109.5° |
| C4 | N5 | H14 | 118.1° | 120.1° |
| C4 | C3 | O2 | 111.8° | 109.5° |
| C3 | C4 | H1 | 110.1° | 109.4° |
| C3 | C4 | H2 | 110.1° | 109.5° |
| C4 | C3 | H12 | 108.9° | 109.5° |
| C4 | C3 | H13 | 108.9° | 109.5° |
| C3 | O2 | C1 | 119.0° | 114.0° |
| O2 | C3 | H12 | 108.9° | 109.5° |
| O2 | C3 | H13 | 108.9° | 109.4° |
| O2 | C1 | H9 | 109.5° | 109.4° |
| O2 | C1 | H10 | 109.5° | 109.5° |
| O2 | C1 | H11 | 109.5° | 109.4° |
| H1 | C4 | H2 | 109.5° | 109.5° |
| H5 | C17 | H6 | 109.5° | 109.5° |
| H5 | C17 | H7 | 109.5° | 109.5° |
| H6 | C17 | H7 | 109.5° | 109.4° |
| H9 | C1 | H10 | 109.5° | 109.5° |
| H9 | C1 | H11 | 109.5° | 109.5° |
| H10 | C1 | H11 | 109.4° | 109.5° |
| H12 | C3 | H13 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O20 | C19 | C18 | N21 | 179.3° | 179.9° |
| O20 | C19 | C18 | C16 | 179.1° | 180.0° |
| O20 | C19 | N21 | C23 | 178.0° | 180.0° |
| O20 | C19 | C18 | H17 | 0.9° | 0.0° |
| O20 | C19 | N21 | H18 | 2.0° | 0.0° |
| C19 | C18 | C16 | H17 | 180.0° | 180.0° |
| C19 | C18 | C16 | C17 | 177.8° | 179.9° |
| C19 | C18 | C16 | C15 | 0.8° | 0.1° |
| C18 | C19 | N21 | C23 | 1.3° | 0.1° |
| C18 | C19 | N21 | H18 | 178.7° | 179.9° |
| C18 | C16 | C17 | C15 | 177.1° | 180.0° |
| C16 | C18 | C19 | N21 | 0.2° | 0.1° |
| C18 | C16 | C15 | C23 | 0.8° | 0.0° |
| C18 | C16 | C15 | C14 | 178.2° | 179.7° |
| C18 | C16 | C17 | H5 | 180.0° | 90.0° |
| C18 | C16 | C17 | H6 | 60.0° | 30.0° |
| C18 | C16 | C17 | H7 | 60.0° | 150.0° |
| C17 | C16 | C15 | C23 | 177.8° | 180.0° |
| C17 | C16 | C15 | C14 | 1.1° | 0.3° |
| C16 | C17 | H5 | H6 | 120.0° | 120.1° |
| C16 | C17 | H5 | H7 | 120.0° | 120.0° |
| C16 | C17 | H6 | H7 | 120.0° | 120.0° |
| C17 | C16 | C18 | H17 | 2.2° | 0.0° |
| C19 | N21 | C23 | H18 | 180.0° | 180.0° |
| C19 | N21 | C23 | C15 | 1.2° | 0.1° |
| C19 | N21 | C23 | C24 | 177.1° | 180.0° |
| N21 | C19 | C18 | H17 | 179.8° | 179.9° |
| C16 | C15 | C23 | N21 | 0.2° | 0.0° |
| C16 | C15 | C23 | C14 | 179.1° | 179.8° |
| C16 | C15 | C23 | C24 | 178.1° | 180.0° |
| C16 | C15 | C14 | C13 | 177.9° | 179.7° |
| C15 | C16 | C17 | H5 | 3.0° | 90.0° |
| C15 | C16 | C17 | H6 | 117.1° | 150.0° |
| C15 | C16 | C17 | H7 | 123.0° | 30.0° |
| C16 | C15 | C14 | H16 | 2.1° | 0.2° |
| C15 | C16 | C18 | H17 | 179.2° | 180.0° |
| N21 | C23 | C15 | C24 | 178.3° | 180.0° |
| N21 | C23 | C15 | C14 | 179.2° | 179.7° |
| N21 | C23 | C24 | C12 | 179.8° | 179.5° |
| N21 | C23 | C24 | H8 | 0.2° | 0.1° |
| C23 | C15 | C14 | C13 | 1.1° | 0.0° |
| C15 | C23 | C24 | C12 | 1.9° | 0.5° |
| C15 | C23 | C24 | H8 | 178.1° | 180.0° |
| C23 | C15 | C14 | H16 | 178.9° | 180.0° |
| C15 | C23 | N21 | H18 | 178.8° | 180.0° |
| C14 | C15 | C23 | C24 | 1.0° | 0.2° |
| C15 | C14 | C13 | H16 | 180.0° | 179.9° |
| C15 | C14 | C13 | C12 | 2.4° | 0.0° |
| C15 | C14 | C13 | H4 | 177.7° | 179.7° |
| C23 | C24 | C12 | H8 | 180.0° | 179.6° |
| C23 | C24 | C12 | C13 | 3.0° | 0.5° |
| C23 | C24 | C12 | C11 | 176.2° | 179.5° |
| C24 | C23 | N21 | H18 | 2.9° | 0.0° |
| C14 | C13 | C12 | C24 | 3.3° | 0.2° |
| C14 | C13 | C12 | H4 | 180.0° | 179.7° |
| C14 | C13 | C12 | C11 | 177.1° | 179.7° |
| C24 | C12 | C13 | C11 | 173.8° | 180.0° |
| C24 | C12 | C11 | C25 | 53.0° | 130.0° |
| C24 | C12 | C11 | C10 | 132.7° | 50.3° |
| C24 | C12 | C13 | H4 | 176.7° | 179.9° |
| C13 | C12 | C11 | C25 | 120.3° | 50.0° |
| C13 | C12 | C11 | C10 | 53.9° | 129.7° |
| C13 | C12 | C24 | H8 | 177.0° | 179.9° |
| C12 | C13 | C14 | H16 | 177.6° | 180.0° |
| C12 | C11 | C25 | CL | 5.1° | 0.2° |
| C12 | C11 | C25 | C10 | 174.4° | 179.7° |
| C12 | C11 | C25 | C27 | 174.9° | 180.0° |
| C12 | C11 | C10 | C9 | 175.8° | 180.0° |
| C12 | C11 | C10 | H3 | 4.2° | 0.0° |
| C11 | C12 | C13 | H4 | 2.9° | 0.0° |
| C11 | C12 | C24 | H8 | 3.8° | 0.1° |
| CL | C25 | C11 | C27 | 180.0° | 179.8° |
| CL | C25 | C11 | C10 | 179.6° | 179.9° |
| CL | C25 | C27 | C8 | 179.4° | 179.8° |
| CL | C25 | C27 | H19 | 0.6° | 0.2° |
| C25 | C11 | C10 | C9 | 1.3° | 0.3° |
| C11 | C25 | C27 | C8 | 0.6° | 0.0° |
| C25 | C11 | C10 | H3 | 178.7° | 179.7° |
| C11 | C25 | C27 | H19 | 179.4° | 180.0° |
| C10 | C11 | C25 | C27 | 0.5° | 0.3° |
| C11 | C10 | C9 | H3 | 180.0° | 180.0° |
| C11 | C10 | C9 | C8 | 1.0° | 0.0° |
| C11 | C10 | C9 | H15 | 179.0° | 180.0° |
| C25 | C27 | C8 | H19 | 180.0° | 180.0° |
| C25 | C27 | C8 | C9 | 0.9° | 0.2° |
| C25 | C27 | C8 | C6 | 178.5° | 180.0° |
| C10 | C9 | C8 | C27 | 0.1° | 0.2° |
| C10 | C9 | C8 | H15 | 180.0° | 180.0° |
| C10 | C9 | C8 | C6 | 177.7° | 180.0° |
| C27 | C8 | C9 | C6 | 177.6° | 179.8° |
| C27 | C8 | C6 | O7 | 24.3° | 179.8° |
| C27 | C8 | C6 | N5 | 160.7° | 0.3° |
| C27 | C8 | C9 | H15 | 179.9° | 179.8° |
| C9 | C8 | C6 | O7 | 153.2° | 0.0° |
| C9 | C8 | C6 | N5 | 21.8° | 180.0° |
| C8 | C9 | C10 | H3 | 179.0° | 180.0° |
| C9 | C8 | C27 | H19 | 179.1° | 179.8° |
| C8 | C6 | O7 | N5 | 175.2° | 180.0° |
| C8 | C6 | N5 | C4 | 177.0° | 180.0° |
| C8 | C6 | N5 | H14 | 3.0° | 0.0° |
| C6 | C8 | C9 | H15 | 2.3° | 0.0° |
| C6 | C8 | C27 | H19 | 1.5° | 0.0° |
| O7 | C6 | N5 | C4 | 2.0° | 0.0° |
| O7 | C6 | N5 | H14 | 178.0° | 180.0° |
| C6 | N5 | C4 | H14 | 180.0° | 180.0° |
| C6 | N5 | C4 | C3 | 123.6° | 180.0° |
| C6 | N5 | C4 | H1 | 116.8° | 60.1° |
| C6 | N5 | C4 | H2 | 4.0° | 60.0° |
| N5 | C4 | C3 | H1 | 119.6° | 119.9° |
| N5 | C4 | C3 | H2 | 119.6° | 120.0° |
| N5 | C4 | C3 | O2 | 69.5° | 65.0° |
| N5 | C4 | H1 | H2 | 121.2° | 120.1° |
| N5 | C4 | C3 | H12 | 50.9° | 175.0° |
| N5 | C4 | C3 | H13 | 170.2° | 54.9° |
| C4 | C3 | O2 | H12 | 120.4° | 120.0° |
| C4 | C3 | O2 | H13 | 120.4° | 120.0° |
| C4 | C3 | O2 | C1 | 176.1° | 180.0° |
| C3 | C4 | H1 | H2 | 121.2° | 120.0° |
| C4 | C3 | H12 | H13 | 118.9° | 120.1° |
| C3 | C4 | N5 | H14 | 56.5° | 0.0° |
| O2 | C3 | C4 | H1 | 170.9° | 175.1° |
| O2 | C3 | C4 | H2 | 50.1° | 55.0° |
| C3 | O2 | C1 | H9 | 180.0° | 180.0° |
| C3 | O2 | C1 | H10 | 60.0° | 60.0° |
| C3 | O2 | C1 | H11 | 60.0° | 60.1° |
| O2 | C3 | H12 | H13 | 118.9° | 119.9° |
| O2 | C1 | H9 | H10 | 120.0° | 120.0° |
| O2 | C1 | H9 | H11 | 120.0° | 120.0° |
| O2 | C1 | H10 | H11 | 120.0° | 120.0° |
| C1 | O2 | C3 | H12 | 55.7° | 60.0° |
| C1 | O2 | C3 | H13 | 63.5° | 60.1° |
| H1 | C4 | C3 | H12 | 68.7° | 55.1° |
| H1 | C4 | C3 | H13 | 50.5° | 65.0° |
| H1 | C4 | N5 | H14 | 63.2° | 120.0° |
| H2 | C4 | C3 | H12 | 170.5° | 65.0° |
| H2 | C4 | C3 | H13 | 70.3° | 174.9° |
| H2 | C4 | N5 | H14 | 176.0° | 120.0° |
| H3 | C10 | C9 | H15 | 1.0° | 0.0° |
| H4 | C13 | C14 | H16 | 2.3° | 0.3° |
| H5 | C17 | H6 | H7 | 120.0° | 119.9° |
| H9 | C1 | H10 | H11 | 120.0° | 120.0° |
