AJ6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N15 | C14 | sing | 1.39Å | 1.39Å | |
| C14 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C11 | doub | 1.40Å | 1.44Å | Aromatic |
| C17 | CL | sing | 1.74Å | 1.76Å | |
| C12 | C11 | sing | 1.40Å | 1.42Å | Aromatic |
| C11 | C10 | sing | 1.48Å | 1.50Å | |
| C10 | C19 | doub | 1.40Å | 1.40Å | Aromatic |
| C10 | C9 | sing | 1.39Å | 1.41Å | Aromatic |
| C19 | C20 | sing | 1.36Å | 1.39Å | Aromatic |
| C9 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C20 | C21 | doub | 1.40Å | 1.42Å | Aromatic |
| C8 | C21 | sing | 1.41Å | 1.45Å | Aromatic |
| C8 | N6 | sing | 1.38Å | 1.38Å | |
| C21 | C2 | sing | 1.46Å | 1.49Å | |
| N6 | C4 | sing | 1.34Å | 1.37Å | |
| C2 | C1 | sing | 1.51Å | 1.57Å | |
| C2 | C3 | doub | 1.36Å | 1.36Å | |
| C4 | C3 | sing | 1.41Å | 1.46Å | |
| C4 | O5 | doub | 1.22Å | 1.24Å | |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C20 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| N6 | H7 | sing | 0.97Å | 1.00Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| N15 | H10 | sing | 0.97Å | 1.00Å | |
| N15 | H11 | sing | 0.97Å | 1.00Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å | |
| C19 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N15 | C14 | C16 | 118.8° | 120.0° |
| N15 | C14 | C13 | 118.9° | 119.9° |
| C14 | N15 | H10 | 109.5° | 120.0° |
| C14 | N15 | H11 | 109.4° | 120.1° |
| C16 | C14 | C13 | 122.3° | 120.1° |
| C14 | C16 | C17 | 120.0° | 120.1° |
| C14 | C16 | H12 | 120.0° | 120.0° |
| C14 | C13 | C12 | 118.5° | 120.0° |
| C14 | C13 | H1 | 120.7° | 120.0° |
| C16 | C17 | C11 | 118.3° | 119.9° |
| C16 | C17 | CL | 118.6° | 120.0° |
| C17 | C16 | H12 | 120.0° | 120.0° |
| C13 | C12 | C11 | 120.9° | 119.9° |
| C12 | C13 | H1 | 120.7° | 120.0° |
| C13 | C12 | H9 | 119.5° | 120.0° |
| C11 | C17 | CL | 123.1° | 120.1° |
| C17 | C11 | C12 | 119.8° | 119.9° |
| C17 | C11 | C10 | 121.7° | 120.1° |
| C12 | C11 | C10 | 118.5° | 120.0° |
| C11 | C12 | H9 | 119.5° | 120.1° |
| C11 | C10 | C19 | 119.1° | 119.8° |
| C11 | C10 | C9 | 122.0° | 119.8° |
| C19 | C10 | C9 | 118.8° | 120.4° |
| C10 | C19 | C20 | 121.7° | 120.5° |
| C10 | C19 | H13 | 119.1° | 119.7° |
| C10 | C9 | C8 | 120.5° | 119.7° |
| C10 | C9 | H8 | 119.8° | 120.2° |
| C19 | C20 | C21 | 121.0° | 119.9° |
| C19 | C20 | H2 | 119.5° | 120.1° |
| C20 | C19 | H13 | 119.1° | 119.7° |
| C9 | C8 | C21 | 121.0° | 119.5° |
| C9 | C8 | N6 | 119.8° | 120.9° |
| C8 | C9 | H8 | 119.8° | 120.1° |
| C20 | C21 | C8 | 116.9° | 120.1° |
| C20 | C21 | C2 | 122.7° | 121.0° |
| C21 | C20 | H2 | 119.5° | 120.1° |
| C21 | C8 | N6 | 119.2° | 119.6° |
| C8 | C21 | C2 | 120.4° | 119.0° |
| C8 | N6 | C4 | 121.1° | 121.0° |
| C8 | N6 | H7 | 119.5° | 119.5° |
| C21 | C2 | C1 | 123.5° | 120.8° |
| C21 | C2 | C3 | 116.6° | 118.6° |
| N6 | C4 | C3 | 121.3° | 121.6° |
| N6 | C4 | O5 | 118.7° | 119.2° |
| C4 | N6 | H7 | 119.4° | 119.5° |
| C1 | C2 | C3 | 119.9° | 120.7° |
| C2 | C1 | H3 | 109.5° | 109.4° |
| C2 | C1 | H4 | 109.5° | 109.5° |
| C2 | C1 | H5 | 109.5° | 109.4° |
| C2 | C3 | C4 | 121.4° | 120.3° |
| C2 | C3 | H6 | 119.3° | 119.9° |
| C3 | C4 | O5 | 120.0° | 119.2° |
| C4 | C3 | H6 | 119.3° | 119.8° |
| H3 | C1 | H4 | 109.5° | 109.5° |
| H3 | C1 | H5 | 109.4° | 109.5° |
| H4 | C1 | H5 | 109.5° | 109.5° |
| H10 | N15 | H11 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N15 | C14 | C16 | C13 | 179.3° | 180.0° |
| N15 | C14 | C16 | C17 | 180.0° | 180.0° |
| N15 | C14 | C13 | C12 | 179.5° | 180.0° |
| N15 | C14 | C13 | H1 | 0.5° | 0.3° |
| C14 | N15 | H10 | H11 | 120.0° | 180.0° |
| N15 | C14 | C16 | H12 | 0.0° | 0.0° |
| C14 | C16 | C17 | H12 | 180.0° | 180.0° |
| C16 | C14 | C13 | C12 | 1.1° | 0.0° |
| C14 | C16 | C17 | C11 | 0.6° | 0.2° |
| C14 | C16 | C17 | CL | 178.6° | 179.8° |
| C16 | C14 | C13 | H1 | 178.9° | 179.7° |
| C16 | C14 | N15 | H10 | 180.0° | 0.0° |
| C16 | C14 | N15 | H11 | 60.0° | 180.0° |
| C13 | C14 | C16 | C17 | 0.7° | 0.0° |
| C14 | C13 | C12 | H1 | 180.0° | 179.8° |
| C14 | C13 | C12 | C11 | 0.2° | 0.2° |
| C14 | C13 | C12 | H9 | 179.8° | 179.8° |
| C13 | C14 | N15 | H10 | 0.6° | 180.0° |
| C13 | C14 | N15 | H11 | 119.4° | 0.0° |
| C13 | C14 | C16 | H12 | 179.3° | 180.0° |
| C16 | C17 | C11 | CL | 177.9° | 179.6° |
| C16 | C17 | C11 | C12 | 1.5° | 0.4° |
| C16 | C17 | C11 | C10 | 178.0° | 179.5° |
| C13 | C12 | C11 | C17 | 1.1° | 0.4° |
| C13 | C12 | C11 | H9 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 178.4° | 179.5° |
| C17 | C11 | C12 | C10 | 179.5° | 180.0° |
| C17 | C11 | C10 | C19 | 127.3° | 50.0° |
| C17 | C11 | C10 | C9 | 56.4° | 129.7° |
| C17 | C11 | C12 | H9 | 179.0° | 179.6° |
| C11 | C17 | C16 | H12 | 179.4° | 179.8° |
| CL | C17 | C11 | C12 | 179.4° | 180.0° |
| CL | C17 | C11 | C10 | 0.1° | 0.0° |
| CL | C17 | C16 | H12 | 1.4° | 0.2° |
| C12 | C11 | C10 | C19 | 52.1° | 130.0° |
| C12 | C11 | C10 | C9 | 124.1° | 50.2° |
| C11 | C12 | C13 | H1 | 179.8° | 180.0° |
| C11 | C10 | C19 | C9 | 176.4° | 179.8° |
| C11 | C10 | C19 | C20 | 180.0° | 180.0° |
| C11 | C10 | C9 | C8 | 179.6° | 179.8° |
| C11 | C10 | C9 | H8 | 0.4° | 0.2° |
| C10 | C11 | C12 | H9 | 1.5° | 0.5° |
| C11 | C10 | C19 | H13 | 0.0° | 0.2° |
| C10 | C19 | C20 | H13 | 180.0° | 179.8° |
| C19 | C10 | C9 | C8 | 3.4° | 0.0° |
| C10 | C19 | C20 | C21 | 2.2° | 0.4° |
| C10 | C19 | C20 | H2 | 177.8° | 180.0° |
| C19 | C10 | C9 | H8 | 176.6° | 180.0° |
| C9 | C10 | C19 | C20 | 3.6° | 0.2° |
| C10 | C9 | C8 | H8 | 180.0° | 179.9° |
| C10 | C9 | C8 | C21 | 1.7° | 0.0° |
| C10 | C9 | C8 | N6 | 177.9° | 179.8° |
| C9 | C10 | C19 | H13 | 176.4° | 180.0° |
| C19 | C20 | C21 | H2 | 180.0° | 179.6° |
| C19 | C20 | C21 | C8 | 0.4° | 0.4° |
| C19 | C20 | C21 | C2 | 179.7° | 179.8° |
| C9 | C8 | C21 | C20 | 0.2° | 0.2° |
| C9 | C8 | C21 | N6 | 179.6° | 179.7° |
| C9 | C8 | C21 | C2 | 179.5° | 180.0° |
| C9 | C8 | N6 | C4 | 179.9° | 179.8° |
| C9 | C8 | N6 | H7 | 0.1° | 0.3° |
| C20 | C21 | C8 | C2 | 179.3° | 179.8° |
| C20 | C21 | C8 | N6 | 179.4° | 180.0° |
| C20 | C21 | C2 | C1 | 1.2° | 0.2° |
| C20 | C21 | C2 | C3 | 179.7° | 179.7° |
| C21 | C20 | C19 | H13 | 177.8° | 179.8° |
| C21 | C8 | N6 | C4 | 0.5° | 0.0° |
| C8 | C21 | C2 | C1 | 178.1° | 180.0° |
| C8 | C21 | C2 | C3 | 0.5° | 0.4° |
| C8 | C21 | C20 | H2 | 179.6° | 180.0° |
| C21 | C8 | N6 | H7 | 179.5° | 179.9° |
| C21 | C8 | C9 | H8 | 178.3° | 180.0° |
| N6 | C8 | C21 | C2 | 0.1° | 0.2° |
| C8 | N6 | C4 | H7 | 180.0° | 179.9° |
| C8 | N6 | C4 | C3 | 0.7° | 0.0° |
| C8 | N6 | C4 | O5 | 178.8° | 179.7° |
| N6 | C8 | C9 | H8 | 2.1° | 0.3° |
| C21 | C2 | C1 | C3 | 178.5° | 179.6° |
| C21 | C2 | C3 | C4 | 0.3° | 0.5° |
| C2 | C21 | C20 | H2 | 0.3° | 0.2° |
| C21 | C2 | C1 | H3 | 180.0° | 90.0° |
| C21 | C2 | C1 | H4 | 60.0° | 150.0° |
| C21 | C2 | C1 | H5 | 60.0° | 30.0° |
| C21 | C2 | C3 | H6 | 179.7° | 179.5° |
| N6 | C4 | C3 | C2 | 0.3° | 0.3° |
| N6 | C4 | C3 | O5 | 178.1° | 179.7° |
| N6 | C4 | C3 | H6 | 179.7° | 179.7° |
| C1 | C2 | C3 | C4 | 178.3° | 180.0° |
| C2 | C1 | H3 | H4 | 120.0° | 120.0° |
| C2 | C1 | H3 | H5 | 120.0° | 119.9° |
| C2 | C1 | H4 | H5 | 120.0° | 120.0° |
| C1 | C2 | C3 | H6 | 1.7° | 0.0° |
| C2 | C3 | C4 | H6 | 180.0° | 180.0° |
| C2 | C3 | C4 | O5 | 178.3° | 180.0° |
| C3 | C2 | C1 | H3 | 1.5° | 89.6° |
| C3 | C2 | C1 | H4 | 121.5° | 30.4° |
| C3 | C2 | C1 | H5 | 118.5° | 150.5° |
| C3 | C4 | N6 | H7 | 179.3° | 180.0° |
| O5 | C4 | C3 | H6 | 1.7° | 0.0° |
| O5 | C4 | N6 | H7 | 1.2° | 0.3° |
| H1 | C13 | C12 | H9 | 0.3° | 0.0° |
| H2 | C20 | C19 | H13 | 2.2° | 0.3° |
| H3 | C1 | H4 | H5 | 120.0° | 120.1° |
