AJ7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O5 | C4 | doub | 1.22Å | 1.19Å | |
| C3 | C4 | sing | 1.41Å | 1.46Å | |
| C3 | C2 | doub | 1.36Å | 1.40Å | |
| C1 | C2 | sing | 1.51Å | 1.53Å | |
| C4 | N6 | sing | 1.34Å | 1.34Å | |
| C2 | C31 | sing | 1.46Å | 1.49Å | |
| N6 | C8 | sing | 1.38Å | 1.39Å | |
| C31 | C8 | doub | 1.41Å | 1.44Å | Aromatic |
| C31 | C30 | sing | 1.40Å | 1.44Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C30 | C29 | doub | 1.36Å | 1.38Å | Aromatic |
| C9 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| C29 | C10 | sing | 1.40Å | 1.41Å | Aromatic |
| C10 | C11 | sing | 1.48Å | 1.49Å | |
| CL | C27 | sing | 1.74Å | 1.74Å | |
| C11 | C27 | doub | 1.40Å | 1.44Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.40Å | Aromatic |
| C27 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C26 | C14 | doub | 1.40Å | 1.41Å | Aromatic |
| C13 | C14 | sing | 1.40Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.48Å | 1.49Å | |
| C15 | O16 | doub | 1.22Å | 1.22Å | |
| C15 | N17 | sing | 1.35Å | 1.34Å | |
| N17 | C18 | sing | 1.47Å | 1.48Å | |
| C18 | C19 | sing | 1.53Å | 1.55Å | |
| C19 | N20 | sing | 1.47Å | 1.49Å | |
| N20 | C25 | sing | 1.47Å | 1.50Å | |
| N20 | C21 | sing | 1.47Å | 1.51Å | |
| C25 | C24 | sing | 1.53Å | 1.55Å | |
| C21 | C22 | sing | 1.53Å | 1.55Å | |
| C24 | O23 | sing | 1.43Å | 1.45Å | |
| C22 | O23 | sing | 1.43Å | 1.45Å | |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C21 | H2 | sing | 1.09Å | 1.10Å | |
| C21 | H3 | sing | 1.09Å | 1.10Å | |
| C22 | H4 | sing | 1.09Å | 1.10Å | |
| C22 | H5 | sing | 1.09Å | 1.10Å | |
| C24 | H6 | sing | 1.09Å | 1.10Å | |
| C24 | H7 | sing | 1.09Å | 1.10Å | |
| C26 | 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 | 1.08Å | 1.08Å | |
| N6 | H13 | sing | 0.97Å | 1.00Å | |
| C9 | H14 | sing | 1.08Å | 1.08Å | |
| C12 | H15 | sing | 1.08Å | 1.08Å | |
| N17 | H16 | sing | 0.97Å | 1.00Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H20 | sing | 1.09Å | 1.10Å | |
| C25 | H21 | sing | 1.09Å | 1.10Å | |
| C25 | H22 | sing | 1.09Å | 1.10Å | |
| C29 | H23 | sing | 1.08Å | 1.08Å | |
| C30 | H24 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O5 | C4 | C3 | 122.9° | 119.2° |
| O5 | C4 | N6 | 113.8° | 119.2° |
| C4 | C3 | C2 | 117.4° | 120.3° |
| C3 | C4 | N6 | 123.2° | 121.6° |
| C4 | C3 | H12 | 121.3° | 119.9° |
| C3 | C2 | C1 | 122.1° | 120.7° |
| C3 | C2 | C31 | 119.5° | 118.5° |
| C2 | C3 | H12 | 121.3° | 119.8° |
| C1 | C2 | C31 | 118.3° | 120.8° |
| C2 | C1 | H9 | 109.5° | 109.4° |
| C2 | C1 | H10 | 109.5° | 109.5° |
| C2 | C1 | H11 | 109.5° | 109.4° |
| C4 | N6 | C8 | 121.8° | 121.0° |
| C4 | N6 | H13 | 119.1° | 119.5° |
| C2 | C31 | C8 | 118.9° | 119.0° |
| C2 | C31 | C30 | 122.9° | 121.0° |
| N6 | C8 | C31 | 119.2° | 119.6° |
| N6 | C8 | C9 | 119.3° | 120.9° |
| C8 | N6 | H13 | 119.1° | 119.5° |
| C8 | C31 | C30 | 118.2° | 120.0° |
| C31 | C8 | C9 | 121.4° | 119.5° |
| C31 | C30 | C29 | 118.6° | 119.9° |
| C31 | C30 | H24 | 120.7° | 120.1° |
| C8 | C9 | C10 | 119.4° | 119.7° |
| C8 | C9 | H14 | 120.3° | 120.1° |
| C30 | C29 | C10 | 122.6° | 120.4° |
| C30 | C29 | H23 | 118.7° | 119.7° |
| C29 | C30 | H24 | 120.7° | 120.0° |
| C9 | C10 | C29 | 119.6° | 120.4° |
| C9 | C10 | C11 | 123.3° | 119.8° |
| C10 | C9 | H14 | 120.3° | 120.2° |
| C29 | C10 | C11 | 116.8° | 119.8° |
| C10 | C29 | H23 | 118.7° | 119.8° |
| C10 | C11 | C27 | 122.1° | 120.0° |
| C10 | C11 | C12 | 119.7° | 120.0° |
| CL | C27 | C11 | 123.8° | 120.0° |
| CL | C27 | C26 | 116.5° | 120.0° |
| C27 | C11 | C12 | 118.0° | 120.0° |
| C11 | C27 | C26 | 119.7° | 120.0° |
| C11 | C12 | C13 | 121.5° | 120.0° |
| C11 | C12 | H15 | 119.3° | 120.0° |
| C27 | C26 | C14 | 120.7° | 120.0° |
| C27 | C26 | H8 | 119.6° | 120.0° |
| C12 | C13 | C14 | 120.4° | 120.0° |
| C12 | C13 | H1 | 119.8° | 120.0° |
| C13 | C12 | H15 | 119.2° | 120.0° |
| C26 | C14 | C13 | 119.6° | 120.0° |
| C26 | C14 | C15 | 120.5° | 120.0° |
| C14 | C26 | H8 | 119.7° | 120.0° |
| C13 | C14 | C15 | 119.7° | 120.0° |
| C14 | C13 | H1 | 119.8° | 120.0° |
| C14 | C15 | O16 | 117.7° | 120.0° |
| C14 | C15 | N17 | 122.2° | 120.0° |
| O16 | C15 | N17 | 119.7° | 119.9° |
| C15 | N17 | C18 | 122.4° | 120.0° |
| C15 | N17 | H16 | 118.8° | 120.0° |
| N17 | C18 | C19 | 107.6° | 109.5° |
| C18 | N17 | H16 | 118.8° | 120.0° |
| N17 | C18 | H17 | 109.9° | 109.4° |
| N17 | C18 | H18 | 110.0° | 109.4° |
| C18 | C19 | N20 | 116.5° | 109.5° |
| C19 | C18 | H17 | 109.9° | 109.5° |
| C19 | C18 | H18 | 109.9° | 109.5° |
| C18 | C19 | H19 | 107.7° | 109.5° |
| C18 | C19 | H20 | 107.7° | 109.5° |
| C19 | N20 | C25 | 117.0° | 111.0° |
| C19 | N20 | C21 | 113.9° | 111.0° |
| N20 | C19 | H19 | 107.7° | 109.5° |
| N20 | C19 | H20 | 107.7° | 109.5° |
| C25 | N20 | C21 | 116.8° | 110.7° |
| N20 | C25 | C24 | 110.5° | 109.3° |
| N20 | C25 | H21 | 109.2° | 109.5° |
| N20 | C25 | H22 | 109.2° | 109.5° |
| N20 | C21 | C22 | 114.8° | 109.3° |
| N20 | C21 | H2 | 108.1° | 109.5° |
| N20 | C21 | H3 | 108.1° | 109.6° |
| C25 | C24 | O23 | 110.3° | 109.2° |
| C25 | C24 | H6 | 109.2° | 109.5° |
| C25 | C24 | H7 | 109.3° | 109.6° |
| C24 | C25 | H21 | 109.2° | 109.4° |
| C24 | C25 | H22 | 109.2° | 109.5° |
| C21 | C22 | O23 | 112.8° | 109.2° |
| C22 | C21 | H2 | 108.1° | 109.5° |
| C22 | C21 | H3 | 108.1° | 109.5° |
| C21 | C22 | H4 | 108.6° | 109.5° |
| C21 | C22 | H5 | 108.7° | 109.5° |
| C24 | O23 | C22 | 117.7° | 113.8° |
| O23 | C24 | H6 | 109.3° | 109.5° |
| O23 | C24 | H7 | 109.3° | 109.5° |
| O23 | C22 | H4 | 108.7° | 109.5° |
| O23 | C22 | H5 | 108.6° | 109.5° |
| H2 | C21 | H3 | 109.5° | 109.5° |
| H4 | C22 | H5 | 109.4° | 109.5° |
| H6 | C24 | H7 | 109.5° | 109.6° |
| H9 | C1 | H10 | 109.5° | 109.5° |
| H9 | C1 | H11 | 109.5° | 109.4° |
| H10 | C1 | H11 | 109.5° | 109.5° |
| H17 | C18 | H18 | 109.5° | 109.5° |
| H19 | C19 | H20 | 109.4° | 109.4° |
| H21 | C25 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O5 | C4 | C3 | N6 | 179.6° | 179.7° |
| O5 | C4 | C3 | C2 | 180.0° | 179.7° |
| O5 | C4 | N6 | C8 | 178.6° | 179.7° |
| O5 | C4 | C3 | H12 | 0.0° | 0.3° |
| O5 | C4 | N6 | H13 | 1.4° | 0.3° |
| C4 | C3 | C2 | H12 | 180.0° | 179.9° |
| C4 | C3 | C2 | C1 | 178.2° | 179.9° |
| C4 | C3 | C2 | C31 | 1.7° | 0.0° |
| C3 | C4 | N6 | C8 | 1.0° | 0.0° |
| C3 | C4 | N6 | H13 | 178.9° | 180.0° |
| C3 | C2 | C1 | C31 | 176.6° | 180.0° |
| C2 | C3 | C4 | N6 | 0.4° | 0.1° |
| C3 | C2 | C31 | C8 | 1.5° | 0.0° |
| C3 | C2 | C31 | C30 | 177.3° | 180.0° |
| C3 | C2 | C1 | H9 | 180.0° | 90.1° |
| C3 | C2 | C1 | H10 | 60.0° | 30.0° |
| C3 | C2 | C1 | H11 | 60.0° | 150.0° |
| C1 | C2 | C31 | C8 | 178.2° | 180.0° |
| C1 | C2 | C31 | C30 | 0.6° | 0.0° |
| C2 | C1 | H9 | H10 | 120.0° | 120.0° |
| C2 | C1 | H9 | H11 | 120.0° | 119.9° |
| C2 | C1 | H10 | H11 | 120.0° | 120.0° |
| C1 | C2 | C3 | H12 | 1.8° | 0.0° |
| C4 | N6 | C8 | H13 | 180.0° | 180.0° |
| C4 | N6 | C8 | C31 | 1.2° | 0.0° |
| C4 | N6 | C8 | C9 | 175.3° | 180.0° |
| N6 | C4 | C3 | H12 | 179.6° | 180.0° |
| C2 | C31 | C8 | N6 | 0.1° | 0.0° |
| C2 | C31 | C8 | C30 | 178.9° | 180.0° |
| C2 | C31 | C8 | C9 | 176.5° | 180.0° |
| C2 | C31 | C30 | C29 | 178.1° | 180.0° |
| C31 | C2 | C1 | H9 | 3.4° | 89.9° |
| C31 | C2 | C1 | H10 | 116.6° | 150.0° |
| C31 | C2 | C1 | H11 | 123.4° | 29.9° |
| C31 | C2 | C3 | H12 | 178.4° | 180.0° |
| C2 | C31 | C30 | H24 | 1.9° | 0.0° |
| N6 | C8 | C31 | C9 | 176.4° | 180.0° |
| N6 | C8 | C31 | C30 | 178.8° | 180.0° |
| N6 | C8 | C9 | C10 | 178.8° | 180.0° |
| N6 | C8 | C9 | H14 | 1.2° | 0.0° |
| C8 | C31 | C30 | C29 | 0.7° | 0.0° |
| C31 | C8 | C9 | C10 | 4.8° | 0.0° |
| C31 | C8 | N6 | H13 | 178.8° | 180.0° |
| C31 | C8 | C9 | H14 | 175.3° | 180.0° |
| C8 | C31 | C30 | H24 | 179.3° | 180.0° |
| C30 | C31 | C8 | C9 | 2.3° | 0.0° |
| C31 | C30 | C29 | H24 | 180.0° | 179.9° |
| C31 | C30 | C29 | C10 | 1.6° | 0.1° |
| C31 | C30 | C29 | H23 | 178.4° | 180.0° |
| C8 | C9 | C10 | H14 | 180.0° | 180.0° |
| C8 | C9 | C10 | C29 | 5.5° | 0.1° |
| C8 | C9 | C10 | C11 | 179.4° | 180.0° |
| C9 | C8 | N6 | H13 | 4.7° | 0.0° |
| C30 | C29 | C10 | C9 | 4.0° | 0.1° |
| C30 | C29 | C10 | H23 | 180.0° | 179.9° |
| C30 | C29 | C10 | C11 | 178.3° | 180.0° |
| C9 | C10 | C29 | C11 | 174.3° | 180.0° |
| C9 | C10 | C11 | C27 | 48.8° | 130.0° |
| C9 | C10 | C11 | C12 | 135.0° | 49.3° |
| C9 | C10 | C29 | H23 | 176.0° | 180.0° |
| C29 | C10 | C11 | C27 | 125.2° | 50.0° |
| C29 | C10 | C11 | C12 | 51.0° | 130.7° |
| C29 | C10 | C9 | H14 | 174.5° | 180.0° |
| C10 | C29 | C30 | H24 | 178.4° | 180.0° |
| C10 | C11 | C27 | CL | 3.3° | 0.0° |
| C10 | C11 | C27 | C12 | 176.2° | 179.3° |
| C10 | C11 | C27 | C26 | 175.7° | 180.0° |
| C10 | C11 | C12 | C13 | 174.8° | 179.7° |
| C11 | C10 | C9 | H14 | 0.6° | 0.0° |
| C10 | C11 | C12 | H15 | 5.2° | 0.2° |
| C11 | C10 | C29 | H23 | 1.7° | 0.0° |
| CL | C27 | C11 | C26 | 179.0° | 180.0° |
| CL | C27 | C11 | C12 | 179.6° | 179.3° |
| CL | C27 | C26 | C14 | 180.0° | 179.5° |
| CL | C27 | C26 | H8 | 0.1° | 0.5° |
| C27 | C11 | C12 | C13 | 1.5° | 0.4° |
| C11 | C27 | C26 | C14 | 0.9° | 0.5° |
| C11 | C27 | C26 | H8 | 179.2° | 179.5° |
| C27 | C11 | C12 | H15 | 178.5° | 179.5° |
| C12 | C11 | C27 | C26 | 0.6° | 0.7° |
| C11 | C12 | C13 | H15 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 2.8° | 0.1° |
| C11 | C12 | C13 | H1 | 177.2° | 179.7° |
| C27 | C26 | C14 | H8 | 180.0° | 180.0° |
| C27 | C26 | C14 | C13 | 2.1° | 0.0° |
| C27 | C26 | C14 | C15 | 177.8° | 180.0° |
| C12 | C13 | C14 | C26 | 3.0° | 0.3° |
| C12 | C13 | C14 | H1 | 180.0° | 179.7° |
| C12 | C13 | C14 | C15 | 178.8° | 179.7° |
| C26 | C14 | C13 | C15 | 175.8° | 180.0° |
| C26 | C14 | C15 | O16 | 17.3° | 180.0° |
| C26 | C14 | C15 | N17 | 170.1° | 0.0° |
| C26 | C14 | C13 | H1 | 176.9° | 180.0° |
| C13 | C14 | C15 | O16 | 158.5° | 0.0° |
| C13 | C14 | C15 | N17 | 14.1° | 179.9° |
| C13 | C14 | C26 | H8 | 177.9° | 180.0° |
| C14 | C13 | C12 | H15 | 177.2° | 179.9° |
| C14 | C15 | O16 | N17 | 172.8° | 179.9° |
| C14 | C15 | N17 | C18 | 176.0° | 180.0° |
| C15 | C14 | C13 | H1 | 1.2° | 0.0° |
| C15 | C14 | C26 | H8 | 2.2° | 0.0° |
| C14 | C15 | N17 | H16 | 4.0° | 0.1° |
| O16 | C15 | N17 | C18 | 3.5° | 0.1° |
| O16 | C15 | N17 | H16 | 176.4° | 180.0° |
| C15 | N17 | C18 | H16 | 180.0° | 179.9° |
| C15 | N17 | C18 | C19 | 92.8° | 180.0° |
| C15 | N17 | C18 | H17 | 147.5° | 59.9° |
| C15 | N17 | C18 | H18 | 26.9° | 60.0° |
| N17 | C18 | C19 | H17 | 119.7° | 120.0° |
| N17 | C18 | C19 | H18 | 119.7° | 120.0° |
| N17 | C18 | C19 | N20 | 173.9° | 180.0° |
| N17 | C18 | H17 | H18 | 120.9° | 119.9° |
| N17 | C18 | C19 | H19 | 52.8° | 60.0° |
| N17 | C18 | C19 | H20 | 65.1° | 60.0° |
| C18 | C19 | N20 | H19 | 121.0° | 120.0° |
| C18 | C19 | N20 | H20 | 121.0° | 120.0° |
| C18 | C19 | N20 | C25 | 53.2° | 170.0° |
| C18 | C19 | N20 | C21 | 88.1° | 66.3° |
| C19 | C18 | N17 | H16 | 87.1° | 0.0° |
| C19 | C18 | H17 | H18 | 120.8° | 120.1° |
| C18 | C19 | H19 | H20 | 116.8° | 120.0° |
| C19 | N20 | C25 | C21 | 140.1° | 123.8° |
| C19 | N20 | C25 | C24 | 129.7° | 177.6° |
| C19 | N20 | C21 | C22 | 176.7° | 177.6° |
| C19 | N20 | C21 | H2 | 62.6° | 62.5° |
| C19 | N20 | C21 | H3 | 55.9° | 57.6° |
| N20 | C19 | C18 | H17 | 66.4° | 60.0° |
| N20 | C19 | C18 | H18 | 54.1° | 60.0° |
| N20 | C19 | H19 | H20 | 116.8° | 120.0° |
| C19 | N20 | C25 | H21 | 9.5° | 57.7° |
| C19 | N20 | C25 | H22 | 110.2° | 62.5° |
| N20 | C25 | C24 | H21 | 120.1° | 120.0° |
| N20 | C25 | C24 | H22 | 120.2° | 120.0° |
| C25 | N20 | C21 | C22 | 35.3° | 58.6° |
| N20 | C25 | C24 | O23 | 55.4° | 56.8° |
| C25 | N20 | C21 | H2 | 156.1° | 61.3° |
| C25 | N20 | C21 | H3 | 85.5° | 178.6° |
| N20 | C25 | C24 | H6 | 64.7° | 63.0° |
| N20 | C25 | C24 | H7 | 175.5° | 176.8° |
| C25 | N20 | C19 | H19 | 67.9° | 70.0° |
| C25 | N20 | C19 | H20 | 174.2° | 50.0° |
| N20 | C25 | H21 | H22 | 119.6° | 120.2° |
| C21 | N20 | C25 | C24 | 10.5° | 58.6° |
| N20 | C21 | C22 | H2 | 120.8° | 119.9° |
| N20 | C21 | C22 | H3 | 120.8° | 120.0° |
| N20 | C21 | C22 | O23 | 37.5° | 56.8° |
| N20 | C21 | H2 | H3 | 117.6° | 120.1° |
| N20 | C21 | C22 | H4 | 83.1° | 63.1° |
| N20 | C21 | C22 | H5 | 158.0° | 176.8° |
| C21 | N20 | C19 | H19 | 150.9° | 53.7° |
| C21 | N20 | C19 | H20 | 32.9° | 173.6° |
| C21 | N20 | C25 | H21 | 130.6° | 178.5° |
| C21 | N20 | C25 | H22 | 109.7° | 61.3° |
| C25 | C24 | O23 | H6 | 120.1° | 119.9° |
| C25 | C24 | O23 | H7 | 120.1° | 120.0° |
| C25 | C24 | O23 | C22 | 55.6° | 58.7° |
| C25 | C24 | H6 | H7 | 119.6° | 120.2° |
| C24 | C25 | H21 | H22 | 119.5° | 120.0° |
| C21 | C22 | O23 | C24 | 8.5° | 58.7° |
| C21 | C22 | O23 | H4 | 120.5° | 119.9° |
| C21 | C22 | O23 | H5 | 120.5° | 119.9° |
| C22 | C21 | H2 | H3 | 117.6° | 120.1° |
| C21 | C22 | H4 | H5 | 118.5° | 120.1° |
| C24 | O23 | C22 | H4 | 129.0° | 61.2° |
| C24 | O23 | C22 | H5 | 112.0° | 178.6° |
| O23 | C24 | H6 | H7 | 119.6° | 120.1° |
| O23 | C24 | C25 | H21 | 175.5° | 176.8° |
| O23 | C24 | C25 | H22 | 64.8° | 63.2° |
| O23 | C22 | C21 | H2 | 158.2° | 63.1° |
| O23 | C22 | C21 | H3 | 83.3° | 176.9° |
| O23 | C22 | H4 | H5 | 118.5° | 120.1° |
| C22 | O23 | C24 | H6 | 64.5° | 61.2° |
| C22 | O23 | C24 | H7 | 175.8° | 178.7° |
| H1 | C13 | C12 | H15 | 2.8° | 0.4° |
| H2 | C21 | C22 | H4 | 37.7° | 177.0° |
| H2 | C21 | C22 | H5 | 81.2° | 56.9° |
| H3 | C21 | C22 | H4 | 156.2° | 56.9° |
| H3 | C21 | C22 | H5 | 37.2° | 63.2° |
| H6 | C24 | C25 | H21 | 55.4° | 56.9° |
| H6 | C24 | C25 | H22 | 175.1° | 177.0° |
| H7 | C24 | C25 | H21 | 64.4° | 63.2° |
| H7 | C24 | C25 | H22 | 55.3° | 56.8° |
| H9 | C1 | H10 | H11 | 120.0° | 120.0° |
| H16 | N17 | C18 | H17 | 32.6° | 120.0° |
| H16 | N17 | C18 | H18 | 153.2° | 120.0° |
| H17 | C18 | C19 | H19 | 172.6° | 180.0° |
| H17 | C18 | C19 | H20 | 54.6° | 60.0° |
| H18 | C18 | C19 | H19 | 66.9° | 60.0° |
| H18 | C18 | C19 | H20 | 175.2° | 180.0° |
| H23 | C29 | C30 | H24 | 1.6° | 0.1° |
