AWN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C | sing | 1.74Å | 1.74Å | |
| C20 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C | C15 | sing | 1.39Å | 1.41Å | Aromatic |
| C16 | C15 | sing | 1.48Å | 1.49Å | |
| C16 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.51Å | 1.51Å | |
| C2 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| N | C3 | sing | 1.47Å | 1.47Å | |
| N | C4 | sing | 1.47Å | 1.47Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C5 | C6 | sing | 1.51Å | 1.49Å | |
| C6 | N1 | sing | 1.36Å | 1.32Å | Aromatic |
| C6 | N2 | doub | 1.30Å | 1.35Å | Aromatic |
| N1 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| N2 | C12 | sing | 1.36Å | 1.38Å | Aromatic |
| C7 | C12 | doub | 1.40Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.40Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | doub | 1.37Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C8 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| N1 | H6 | sing | 0.97Å | 1.00Å | |
| C21 | H7 | sing | 1.08Å | 1.08Å | |
| C20 | H8 | sing | 1.08Å | 1.08Å | |
| C19 | H9 | sing | 1.08Å | 1.08Å | |
| C18 | H10 | sing | 1.08Å | 1.08Å | |
| C17 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C1 | H14 | sing | 1.08Å | 1.08Å | |
| C3 | H15 | sing | 1.09Å | 1.10Å | |
| C3 | H16 | sing | 1.09Å | 1.10Å | |
| N | H17 | sing | 1.01Å | 1.00Å | |
| C11 | H20 | sing | 1.08Å | 1.08Å | |
| C10 | H21 | sing | 1.08Å | 1.08Å | |
| C9 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C | C1 | 117.9° | 120.1° |
| CL | C | C15 | 120.5° | 120.1° |
| C21 | C20 | C19 | 120.2° | 120.1° |
| C20 | C21 | C16 | 120.8° | 119.8° |
| C20 | C21 | H7 | 119.6° | 120.1° |
| C21 | C20 | H8 | 119.9° | 119.9° |
| C20 | C19 | C18 | 119.6° | 120.3° |
| C19 | C20 | H8 | 119.9° | 119.9° |
| C20 | C19 | H9 | 120.2° | 119.9° |
| C21 | C16 | C15 | 120.7° | 120.1° |
| C21 | C16 | C17 | 118.1° | 119.8° |
| C16 | C21 | H7 | 119.6° | 120.1° |
| C19 | C18 | C17 | 120.3° | 120.1° |
| C18 | C19 | H9 | 120.2° | 119.8° |
| C19 | C18 | H10 | 119.8° | 119.9° |
| C1 | C | C15 | 121.6° | 119.8° |
| C | C1 | C2 | 120.4° | 120.1° |
| C | C1 | H14 | 119.8° | 119.9° |
| C | C15 | C16 | 124.6° | 120.1° |
| C | C15 | C14 | 117.4° | 119.8° |
| C15 | C16 | C17 | 120.9° | 120.1° |
| C16 | C15 | C14 | 118.0° | 120.1° |
| C16 | C17 | C18 | 120.8° | 119.9° |
| C16 | C17 | H11 | 119.6° | 120.1° |
| C1 | C2 | C3 | 120.6° | 119.9° |
| C1 | C2 | C13 | 118.4° | 120.3° |
| C2 | C1 | H14 | 119.8° | 119.9° |
| C17 | C18 | H10 | 119.8° | 120.0° |
| C18 | C17 | H11 | 119.6° | 120.1° |
| C15 | C14 | C13 | 120.8° | 119.9° |
| C15 | C14 | H12 | 119.6° | 120.1° |
| C3 | C2 | C13 | 120.9° | 119.9° |
| C2 | C3 | N | 113.7° | 109.5° |
| C2 | C3 | H15 | 108.4° | 109.5° |
| C2 | C3 | H16 | 108.4° | 109.5° |
| C2 | C13 | C14 | 121.4° | 120.1° |
| C2 | C13 | H13 | 119.3° | 119.9° |
| C13 | C14 | H12 | 119.6° | 120.0° |
| C14 | C13 | H13 | 119.3° | 119.9° |
| C3 | N | C4 | 113.1° | 111.0° |
| N | C3 | H15 | 108.4° | 109.5° |
| N | C3 | H16 | 108.4° | 109.5° |
| C3 | N | H17 | 108.6° | 111.0° |
| N | C4 | C5 | 115.8° | 109.5° |
| N | C4 | H4 | 107.9° | 109.5° |
| N | C4 | H5 | 107.9° | 109.5° |
| C4 | N | H17 | 108.6° | 111.0° |
| C4 | C5 | C6 | 113.2° | 109.5° |
| C4 | C5 | H2 | 108.5° | 109.4° |
| C4 | C5 | H3 | 108.5° | 109.4° |
| C5 | C4 | H4 | 107.9° | 109.4° |
| C5 | C4 | H5 | 107.9° | 109.5° |
| C5 | C6 | N1 | 125.0° | 124.9° |
| C5 | C6 | N2 | 122.0° | 125.0° |
| C6 | C5 | H2 | 108.5° | 109.5° |
| C6 | C5 | H3 | 108.5° | 109.5° |
| N1 | C6 | N2 | 112.9° | 110.1° |
| C6 | N1 | C7 | 105.0° | 107.3° |
| C6 | N1 | H6 | 127.5° | 126.4° |
| C6 | N2 | C12 | 107.3° | 109.6° |
| N1 | C7 | C12 | 109.4° | 106.0° |
| N1 | C7 | C8 | 130.8° | 134.1° |
| C7 | N1 | H6 | 127.5° | 126.3° |
| N2 | C12 | C7 | 105.5° | 107.0° |
| N2 | C12 | C11 | 132.5° | 133.6° |
| C12 | C7 | C8 | 119.8° | 119.9° |
| C7 | C12 | C11 | 122.0° | 119.5° |
| C7 | C8 | C9 | 118.6° | 119.6° |
| C7 | C8 | H1 | 120.7° | 120.2° |
| C12 | C11 | C10 | 117.8° | 119.8° |
| C12 | C11 | H20 | 121.1° | 120.0° |
| C8 | C9 | C10 | 121.0° | 120.5° |
| C9 | C8 | H1 | 120.7° | 120.2° |
| C8 | C9 | H22 | 119.5° | 119.8° |
| C11 | C10 | C9 | 120.9° | 120.7° |
| C10 | C11 | H20 | 121.1° | 120.1° |
| C11 | C10 | H21 | 119.6° | 119.6° |
| C9 | C10 | H21 | 119.6° | 119.7° |
| C10 | C9 | H22 | 119.5° | 119.7° |
| H2 | C5 | H3 | 109.5° | 109.5° |
| H4 | C4 | H5 | 109.5° | 109.4° |
| H15 | C3 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C | C1 | C15 | 179.9° | 180.0° |
| CL | C | C15 | C16 | 2.5° | 0.0° |
| CL | C | C1 | C2 | 179.8° | 180.0° |
| CL | C | C15 | C14 | 179.2° | 179.8° |
| CL | C | C1 | H14 | 0.2° | 0.0° |
| C21 | C20 | C19 | H8 | 180.0° | 179.9° |
| C20 | C21 | C16 | H7 | 180.0° | 180.0° |
| C21 | C20 | C19 | C18 | 0.2° | 0.1° |
| C20 | C21 | C16 | C15 | 173.0° | 180.0° |
| C20 | C21 | C16 | C17 | 1.9° | 0.2° |
| C21 | C20 | C19 | H9 | 179.8° | 179.9° |
| C19 | C20 | C21 | C16 | 1.5° | 0.1° |
| C20 | C19 | C18 | H9 | 180.0° | 180.0° |
| C20 | C19 | C18 | C17 | 0.7° | 0.2° |
| C19 | C20 | C21 | H7 | 178.5° | 179.9° |
| C20 | C19 | C18 | H10 | 179.3° | 180.0° |
| C21 | C16 | C15 | C | 115.9° | 49.8° |
| C21 | C16 | C15 | C17 | 174.8° | 179.8° |
| C21 | C16 | C17 | C18 | 1.0° | 0.5° |
| C21 | C16 | C15 | C14 | 65.8° | 130.0° |
| C16 | C21 | C20 | H8 | 178.5° | 180.0° |
| C21 | C16 | C17 | H11 | 179.0° | 179.7° |
| C19 | C18 | C17 | C16 | 0.3° | 0.5° |
| C19 | C18 | C17 | H10 | 180.0° | 179.8° |
| C18 | C19 | C20 | H8 | 179.8° | 180.0° |
| C19 | C18 | C17 | H11 | 179.7° | 179.7° |
| C1 | C | C15 | C16 | 177.4° | 179.9° |
| C | C1 | C2 | H14 | 180.0° | 180.0° |
| C1 | C | C15 | C14 | 0.9° | 0.2° |
| C | C1 | C2 | C3 | 176.6° | 179.9° |
| C | C1 | C2 | C13 | 1.0° | 0.2° |
| C | C15 | C16 | C14 | 178.3° | 179.8° |
| C | C15 | C16 | C17 | 69.2° | 130.0° |
| C15 | C | C1 | C2 | 0.1° | 0.0° |
| C | C15 | C14 | C13 | 0.9° | 0.2° |
| C | C15 | C14 | H12 | 179.1° | 180.0° |
| C15 | C | C1 | H14 | 179.9° | 180.0° |
| C15 | C16 | C17 | C18 | 173.9° | 179.7° |
| C16 | C15 | C14 | C13 | 177.5° | 180.0° |
| C15 | C16 | C21 | H7 | 7.0° | 0.0° |
| C15 | C16 | C17 | H11 | 6.1° | 0.0° |
| C16 | C15 | C14 | H12 | 2.5° | 0.2° |
| C16 | C17 | C18 | H11 | 180.0° | 179.8° |
| C17 | C16 | C15 | C14 | 109.1° | 50.2° |
| C17 | C16 | C21 | H7 | 178.1° | 179.8° |
| C16 | C17 | C18 | H10 | 179.7° | 179.7° |
| C1 | C2 | C3 | C13 | 177.6° | 179.7° |
| C1 | C2 | C13 | C14 | 1.0° | 0.3° |
| C1 | C2 | C3 | N | 128.3° | 90.3° |
| C1 | C2 | C13 | H13 | 179.0° | 179.8° |
| C1 | C2 | C3 | H15 | 111.0° | 29.8° |
| C1 | C2 | C3 | H16 | 7.7° | 149.8° |
| C17 | C18 | C19 | H9 | 179.3° | 179.8° |
| C15 | C14 | C13 | C2 | 0.0° | 0.1° |
| C15 | C14 | C13 | H12 | 180.0° | 179.8° |
| C15 | C14 | C13 | H13 | 180.0° | 180.0° |
| C3 | C2 | C13 | C14 | 176.7° | 180.0° |
| C2 | C3 | N | H15 | 120.6° | 120.0° |
| C2 | C3 | N | H16 | 120.6° | 120.0° |
| C2 | C3 | N | C4 | 168.1° | 180.0° |
| C3 | C2 | C13 | H13 | 3.3° | 0.0° |
| C3 | C2 | C1 | H14 | 3.3° | 0.0° |
| C2 | C3 | H15 | H16 | 118.1° | 120.0° |
| C2 | C3 | N | H17 | 71.4° | 56.0° |
| C2 | C13 | C14 | H13 | 180.0° | 180.0° |
| C13 | C2 | C3 | N | 54.1° | 90.0° |
| C2 | C13 | C14 | H12 | 180.0° | 179.8° |
| C13 | C2 | C1 | H14 | 179.0° | 179.8° |
| C13 | C2 | C3 | H15 | 66.6° | 150.0° |
| C13 | C2 | C3 | H16 | 174.7° | 30.0° |
| C3 | N | C4 | H17 | 120.5° | 124.0° |
| C3 | N | C4 | C5 | 95.2° | 180.0° |
| C3 | N | C4 | H4 | 25.7° | 60.0° |
| C3 | N | C4 | H5 | 143.9° | 60.0° |
| N | C3 | H15 | H16 | 118.1° | 120.0° |
| N | C4 | C5 | H4 | 120.9° | 120.0° |
| N | C4 | C5 | H5 | 120.9° | 120.0° |
| N | C4 | C5 | C6 | 159.7° | 180.0° |
| N | C4 | C5 | H2 | 39.2° | 60.0° |
| N | C4 | C5 | H3 | 79.7° | 60.0° |
| N | C4 | H4 | H5 | 117.2° | 120.0° |
| C4 | N | C3 | H15 | 47.5° | 60.0° |
| C4 | N | C3 | H16 | 71.3° | 60.0° |
| C4 | C5 | C6 | H2 | 120.6° | 120.0° |
| C4 | C5 | C6 | H3 | 120.6° | 120.0° |
| C4 | C5 | C6 | N1 | 55.0° | 125.0° |
| C4 | C5 | C6 | N2 | 129.8° | 55.0° |
| C4 | C5 | H2 | H3 | 118.3° | 119.9° |
| C5 | C4 | H4 | H5 | 117.1° | 120.0° |
| C5 | C4 | N | H17 | 144.3° | 56.0° |
| C5 | C6 | N1 | N2 | 175.5° | 180.0° |
| C5 | C6 | N1 | C7 | 174.8° | 180.0° |
| C5 | C6 | N2 | C12 | 174.9° | 180.0° |
| C6 | C5 | H2 | H3 | 118.3° | 120.0° |
| C6 | C5 | C4 | H4 | 79.4° | 60.0° |
| C6 | C5 | C4 | H5 | 38.8° | 59.9° |
| C5 | C6 | N1 | H6 | 5.3° | 0.1° |
| C6 | N1 | C7 | H6 | 180.0° | 179.9° |
| N1 | C6 | N2 | C12 | 0.7° | 0.0° |
| C6 | N1 | C7 | C12 | 0.5° | 0.0° |
| C6 | N1 | C7 | C8 | 178.3° | 180.0° |
| N1 | C6 | C5 | H2 | 175.6° | 5.0° |
| N1 | C6 | C5 | H3 | 65.5° | 115.0° |
| N2 | C6 | N1 | C7 | 0.8° | 0.0° |
| C6 | N2 | C12 | C7 | 0.4° | 0.0° |
| C6 | N2 | C12 | C11 | 178.4° | 180.0° |
| N2 | C6 | C5 | H2 | 9.3° | 175.0° |
| N2 | C6 | C5 | H3 | 109.6° | 65.0° |
| N2 | C6 | N1 | H6 | 179.2° | 180.0° |
| N1 | C7 | C12 | N2 | 0.1° | 0.0° |
| N1 | C7 | C12 | C8 | 179.0° | 180.0° |
| N1 | C7 | C12 | C11 | 179.0° | 180.0° |
| N1 | C7 | C8 | C9 | 178.6° | 180.0° |
| N1 | C7 | C8 | H1 | 1.4° | 0.2° |
| N2 | C12 | C7 | C11 | 178.9° | 179.9° |
| N2 | C12 | C7 | C8 | 178.9° | 180.0° |
| N2 | C12 | C11 | C10 | 178.4° | 179.7° |
| N2 | C12 | C11 | H20 | 1.6° | 0.0° |
| C12 | C7 | C8 | C9 | 0.2° | 0.1° |
| C7 | C12 | C11 | C10 | 0.2° | 0.2° |
| C12 | C7 | C8 | H1 | 179.8° | 179.7° |
| C12 | C7 | N1 | H6 | 179.5° | 179.9° |
| C7 | C12 | C11 | H20 | 179.8° | 180.0° |
| C8 | C7 | C12 | C11 | 0.0° | 0.1° |
| C7 | C8 | C9 | H1 | 180.0° | 179.8° |
| C7 | C8 | C9 | C10 | 0.1° | 0.2° |
| C8 | C7 | N1 | H6 | 1.7° | 0.0° |
| C7 | C8 | C9 | H22 | 179.9° | 179.7° |
| C12 | C11 | C10 | H20 | 180.0° | 179.8° |
| C12 | C11 | C10 | C9 | 0.2° | 0.5° |
| C12 | C11 | C10 | H21 | 179.8° | 180.0° |
| C8 | C9 | C10 | C11 | 0.1° | 0.5° |
| C8 | C9 | C10 | H22 | 180.0° | 179.9° |
| C8 | C9 | C10 | H21 | 179.9° | 180.0° |
| C11 | C10 | C9 | H21 | 180.0° | 179.5° |
| C11 | C10 | C9 | H22 | 179.9° | 179.4° |
| C10 | C9 | C8 | H1 | 179.9° | 180.0° |
| C9 | C10 | C11 | H20 | 179.8° | 179.7° |
| H1 | C8 | C9 | H22 | 0.2° | 0.0° |
| H2 | C5 | C4 | H4 | 160.1° | 60.0° |
| H2 | C5 | C4 | H5 | 81.7° | 180.0° |
| H3 | C5 | C4 | H4 | 41.2° | 180.0° |
| H3 | C5 | C4 | H5 | 159.4° | 60.1° |
| H4 | C4 | N | H17 | 94.8° | 64.0° |
| H5 | C4 | N | H17 | 23.4° | 176.0° |
| H7 | C21 | C20 | H8 | 1.5° | 0.1° |
| H8 | C20 | C19 | H9 | 0.1° | 0.0° |
| H9 | C19 | C18 | H10 | 0.7° | 0.1° |
| H10 | C18 | C17 | H11 | 0.3° | 0.0° |
| H12 | C14 | C13 | H13 | 0.0° | 0.2° |
| H15 | C3 | N | H17 | 168.0° | 176.1° |
| H16 | C3 | N | H17 | 49.3° | 63.9° |
| H20 | C11 | C10 | H21 | 0.2° | 0.3° |
| H21 | C10 | C9 | H22 | 0.1° | 0.0° |
