AY6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C7 | C6 | sing | 1.53Å | 1.42Å | |
| C7 | C8 | sing | 1.53Å | 1.43Å | |
| C6 | C5 | sing | 1.53Å | 1.53Å | |
| C5 | N3 | sing | 1.47Å | 1.41Å | |
| C8 | C9 | sing | 1.53Å | 1.51Å | |
| C9 | N3 | sing | 1.47Å | 1.43Å | |
| N3 | N2 | sing | 1.37Å | 1.20Å | |
| N2 | C4 | sing | 1.35Å | 1.46Å | |
| C4 | O | doub | 1.22Å | 1.22Å | |
| C4 | C3 | sing | 1.48Å | 1.56Å | |
| N1 | C3 | doub | 1.32Å | 1.32Å | Aromatic |
| N1 | N | sing | 1.29Å | 1.34Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.37Å | Aromatic |
| C15 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | C1 | sing | 1.41Å | 1.42Å | Aromatic |
| CL | C13 | sing | 1.74Å | 1.73Å | |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | N | sing | 1.40Å | 1.42Å | |
| C10 | C11 | doub | 1.39Å | 1.37Å | Aromatic |
| N | C2 | sing | 1.37Å | 1.30Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C2 | doub | 1.37Å | 1.48Å | Aromatic |
| C1 | C | sing | 1.51Å | 1.52Å | |
| C11 | CL1 | sing | 1.74Å | 1.74Å | |
| C2 | C16 | sing | 1.48Å | 1.52Å | |
| C16 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.37Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.42Å | Aromatic |
| C19 | CL2 | sing | 1.74Å | 1.72Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H4 | sing | 1.08Å | 1.08Å | |
| C14 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| C17 | H7 | sing | 1.08Å | 1.08Å | |
| C18 | H8 | sing | 1.08Å | 1.08Å | |
| C20 | H9 | sing | 1.08Å | 1.08Å | |
| C21 | H10 | sing | 1.08Å | 1.08Å | |
| C5 | H11 | sing | 1.09Å | 1.10Å | |
| C5 | H12 | sing | 1.09Å | 1.10Å | |
| C6 | H13 | sing | 1.09Å | 1.10Å | |
| C6 | H14 | sing | 1.09Å | 1.10Å | |
| C7 | H15 | sing | 1.09Å | 1.10Å | |
| C7 | H16 | sing | 1.09Å | 1.10Å | |
| C8 | H17 | sing | 1.09Å | 1.10Å | |
| C8 | H18 | sing | 1.09Å | 1.10Å | |
| C9 | H19 | sing | 1.09Å | 1.10Å | |
| C9 | H20 | sing | 1.09Å | 1.10Å | |
| N2 | H21 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C7 | C8 | 111.7° | 109.1° |
| C7 | C6 | C5 | 112.6° | 109.3° |
| C7 | C6 | H13 | 108.7° | 109.5° |
| C7 | C6 | H14 | 108.7° | 109.5° |
| C6 | C7 | H15 | 108.9° | 109.5° |
| C6 | C7 | H16 | 108.9° | 109.5° |
| C7 | C8 | C9 | 111.6° | 109.3° |
| C8 | C7 | H15 | 108.9° | 109.5° |
| C8 | C7 | H16 | 108.9° | 109.5° |
| C7 | C8 | H17 | 108.9° | 109.5° |
| C7 | C8 | H18 | 108.9° | 109.5° |
| C6 | C5 | N3 | 113.7° | 109.5° |
| C6 | C5 | H11 | 108.4° | 109.5° |
| C6 | C5 | H12 | 108.4° | 109.4° |
| C5 | C6 | H13 | 108.7° | 109.5° |
| C5 | C6 | H14 | 108.7° | 109.5° |
| C5 | N3 | C9 | 111.3° | 111.2° |
| C5 | N3 | N2 | 105.9° | 111.0° |
| N3 | C5 | H11 | 108.4° | 109.5° |
| N3 | C5 | H12 | 108.4° | 109.5° |
| C8 | C9 | N3 | 111.8° | 109.5° |
| C9 | C8 | H17 | 109.0° | 109.5° |
| C9 | C8 | H18 | 108.9° | 109.5° |
| C8 | C9 | H19 | 108.9° | 109.4° |
| C8 | C9 | H20 | 108.9° | 109.5° |
| C9 | N3 | N2 | 110.2° | 111.0° |
| N3 | C9 | H19 | 108.9° | 109.4° |
| N3 | C9 | H20 | 108.9° | 109.5° |
| N3 | N2 | C4 | 124.5° | 120.0° |
| N3 | N2 | H21 | 117.8° | 120.0° |
| N2 | C4 | O | 122.6° | 120.0° |
| N2 | C4 | C3 | 115.2° | 120.0° |
| C4 | N2 | H21 | 117.8° | 120.0° |
| O | C4 | C3 | 122.2° | 120.0° |
| C4 | C3 | N1 | 122.9° | 126.3° |
| C4 | C3 | C1 | 129.3° | 126.3° |
| C3 | N1 | N | 111.4° | 110.4° |
| N1 | C3 | C1 | 107.7° | 107.4° |
| N1 | N | C10 | 123.2° | 125.1° |
| N1 | N | C2 | 110.2° | 109.9° |
| C15 | C14 | C13 | 120.9° | 120.1° |
| C14 | C15 | C10 | 118.8° | 119.9° |
| C15 | C14 | H5 | 119.5° | 120.0° |
| C14 | C15 | H6 | 120.6° | 120.1° |
| C14 | C13 | CL | 121.0° | 120.0° |
| C14 | C13 | C12 | 120.1° | 120.1° |
| C13 | C14 | H5 | 119.6° | 119.9° |
| C15 | C10 | N | 120.1° | 120.0° |
| C15 | C10 | C11 | 119.8° | 119.9° |
| C10 | C15 | H6 | 120.6° | 120.0° |
| C3 | C1 | C2 | 103.1° | 105.5° |
| C3 | C1 | C | 128.2° | 127.2° |
| CL | C13 | C12 | 118.9° | 119.9° |
| C13 | C12 | C11 | 119.3° | 120.1° |
| C13 | C12 | H4 | 120.3° | 119.9° |
| N | C10 | C11 | 120.1° | 120.1° |
| C10 | N | C2 | 126.5° | 125.0° |
| C10 | C11 | C12 | 121.0° | 119.9° |
| C10 | C11 | CL1 | 120.9° | 120.0° |
| N | C2 | C1 | 107.4° | 106.8° |
| N | C2 | C16 | 126.2° | 126.6° |
| C12 | C11 | CL1 | 118.2° | 120.0° |
| C11 | C12 | H4 | 120.3° | 120.0° |
| C2 | C1 | C | 128.7° | 127.3° |
| C1 | C2 | C16 | 126.3° | 126.6° |
| C1 | C | H1 | 109.5° | 109.5° |
| C1 | C | H2 | 109.4° | 109.5° |
| C1 | C | H3 | 109.5° | 109.4° |
| C2 | C16 | C21 | 117.8° | 120.1° |
| C2 | C16 | C17 | 123.0° | 120.1° |
| C21 | C16 | C17 | 119.1° | 119.8° |
| C16 | C21 | C20 | 120.9° | 119.9° |
| C16 | C21 | H10 | 119.5° | 120.1° |
| C16 | C17 | C18 | 120.1° | 119.8° |
| C16 | C17 | H7 | 119.9° | 120.1° |
| C21 | C20 | C19 | 119.8° | 120.1° |
| C21 | C20 | H9 | 120.1° | 119.9° |
| C20 | C21 | H10 | 119.6° | 120.0° |
| C17 | C18 | C19 | 120.1° | 120.2° |
| C18 | C17 | H7 | 119.9° | 120.1° |
| C17 | C18 | H8 | 120.0° | 119.9° |
| C20 | C19 | C18 | 119.9° | 120.2° |
| C20 | C19 | CL2 | 119.0° | 119.9° |
| C19 | C20 | H9 | 120.1° | 119.9° |
| C18 | C19 | CL2 | 121.1° | 119.9° |
| C19 | C18 | H8 | 120.0° | 120.0° |
| H1 | C | H2 | 109.5° | 109.5° |
| H1 | C | H3 | 109.5° | 109.4° |
| H2 | C | H3 | 109.5° | 109.5° |
| H11 | C5 | H12 | 109.5° | 109.5° |
| H13 | C6 | H14 | 109.4° | 109.5° |
| H15 | C7 | H16 | 109.5° | 109.6° |
| H17 | C8 | H18 | 109.5° | 109.5° |
| H19 | C9 | H20 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C7 | C8 | H15 | 120.3° | 119.9° |
| C6 | C7 | C8 | H16 | 120.3° | 119.9° |
| C7 | C6 | C5 | H13 | 120.5° | 120.0° |
| C7 | C6 | C5 | H14 | 120.5° | 119.9° |
| C7 | C6 | C5 | N3 | 50.0° | 59.2° |
| C6 | C7 | C8 | C9 | 54.5° | 57.7° |
| C7 | C6 | C5 | H11 | 70.6° | 60.8° |
| C7 | C6 | C5 | H12 | 170.6° | 179.2° |
| C7 | C6 | H13 | H14 | 118.6° | 120.1° |
| C6 | C7 | H15 | H16 | 119.0° | 120.2° |
| C6 | C7 | C8 | H17 | 65.8° | 62.3° |
| C6 | C7 | C8 | H18 | 174.8° | 177.6° |
| C8 | C7 | C6 | C5 | 51.0° | 57.7° |
| C7 | C8 | C9 | H17 | 120.3° | 120.0° |
| C7 | C8 | C9 | H18 | 120.3° | 119.9° |
| C7 | C8 | C9 | N3 | 56.2° | 59.2° |
| C8 | C7 | C6 | H13 | 171.4° | 62.3° |
| C8 | C7 | C6 | H14 | 69.5° | 177.6° |
| C8 | C7 | H15 | H16 | 119.0° | 120.2° |
| C7 | C8 | H17 | H18 | 119.0° | 120.1° |
| C7 | C8 | C9 | H19 | 176.5° | 179.2° |
| C7 | C8 | C9 | H20 | 64.2° | 60.9° |
| C6 | C5 | N3 | H11 | 120.6° | 120.0° |
| C6 | C5 | N3 | H12 | 120.6° | 120.0° |
| C6 | C5 | N3 | C9 | 50.9° | 61.8° |
| C6 | C5 | N3 | N2 | 170.7° | 174.2° |
| C6 | C5 | H11 | H12 | 118.1° | 120.0° |
| C5 | C6 | H13 | H14 | 118.6° | 120.1° |
| C5 | C6 | C7 | H15 | 171.3° | 177.5° |
| C5 | C6 | C7 | H16 | 69.3° | 62.2° |
| C5 | N3 | C9 | C8 | 53.9° | 61.8° |
| C5 | N3 | C9 | N2 | 117.3° | 124.1° |
| C5 | N3 | N2 | C4 | 129.2° | 120.0° |
| N3 | C5 | H11 | H12 | 118.1° | 120.0° |
| N3 | C5 | C6 | H13 | 170.4° | 60.8° |
| N3 | C5 | C6 | H14 | 70.5° | 179.2° |
| C5 | N3 | C9 | H19 | 174.3° | 178.3° |
| C5 | N3 | C9 | H20 | 66.4° | 58.3° |
| C5 | N3 | N2 | H21 | 50.9° | 60.0° |
| C8 | C9 | N3 | H19 | 120.4° | 120.0° |
| C8 | C9 | N3 | H20 | 120.3° | 120.1° |
| C8 | C9 | N3 | N2 | 171.2° | 174.1° |
| C9 | C8 | C7 | H15 | 174.8° | 177.6° |
| C9 | C8 | C7 | H16 | 65.8° | 62.2° |
| C9 | C8 | H17 | H18 | 119.0° | 120.1° |
| C8 | C9 | H19 | H20 | 118.9° | 120.0° |
| C9 | N3 | N2 | C4 | 110.3° | 115.8° |
| C9 | N3 | C5 | H11 | 69.8° | 58.3° |
| C9 | N3 | C5 | H12 | 171.5° | 178.3° |
| N3 | C9 | C8 | H17 | 64.2° | 60.8° |
| N3 | C9 | C8 | H18 | 176.5° | 179.1° |
| N3 | C9 | H19 | H20 | 118.9° | 120.0° |
| C9 | N3 | N2 | H21 | 69.7° | 64.2° |
| N3 | N2 | C4 | H21 | 180.0° | 180.0° |
| N3 | N2 | C4 | O | 0.5° | 0.0° |
| N3 | N2 | C4 | C3 | 178.4° | 180.0° |
| N2 | N3 | C5 | H11 | 50.1° | 65.8° |
| N2 | N3 | C5 | H12 | 68.6° | 54.2° |
| N2 | N3 | C9 | H19 | 68.4° | 54.2° |
| N2 | N3 | C9 | H20 | 50.9° | 65.8° |
| N2 | C4 | O | C3 | 177.7° | 179.9° |
| N2 | C4 | C3 | N1 | 17.3° | 0.4° |
| N2 | C4 | C3 | C1 | 159.9° | 180.0° |
| O | C4 | C3 | N1 | 164.8° | 179.6° |
| O | C4 | C3 | C1 | 18.0° | 0.0° |
| O | C4 | N2 | H21 | 179.5° | 180.0° |
| C4 | C3 | N1 | C1 | 177.7° | 179.7° |
| C4 | C3 | N1 | N | 178.4° | 179.9° |
| C4 | C3 | C1 | C2 | 178.7° | 180.0° |
| C4 | C3 | C1 | C | 1.7° | 0.3° |
| C3 | C4 | N2 | H21 | 1.6° | 0.0° |
| C3 | N1 | N | C10 | 179.0° | 179.8° |
| C3 | N1 | N | C2 | 0.1° | 0.0° |
| N1 | C3 | C1 | C2 | 1.1° | 0.4° |
| N1 | C3 | C1 | C | 179.2° | 180.0° |
| N1 | N | C10 | C15 | 103.6° | 130.6° |
| N | N1 | C3 | C1 | 0.7° | 0.3° |
| N1 | N | C10 | C2 | 178.7° | 179.8° |
| N1 | N | C10 | C11 | 76.2° | 49.0° |
| N1 | N | C2 | C1 | 0.9° | 0.2° |
| N1 | N | C2 | C16 | 178.3° | 179.7° |
| C15 | C14 | C13 | H5 | 180.0° | 179.4° |
| C14 | C15 | C10 | H6 | 180.0° | 179.5° |
| C15 | C14 | C13 | CL | 179.9° | 179.8° |
| C15 | C14 | C13 | C12 | 0.1° | 0.3° |
| C14 | C15 | C10 | N | 179.8° | 179.8° |
| C14 | C15 | C10 | C11 | 0.4° | 0.6° |
| C13 | C14 | C15 | C10 | 0.3° | 0.6° |
| C14 | C13 | CL | C12 | 179.8° | 179.9° |
| C14 | C13 | C12 | C11 | 0.1° | 0.1° |
| C14 | C13 | C12 | H4 | 179.9° | 180.0° |
| C13 | C14 | C15 | H6 | 179.7° | 179.9° |
| C15 | C10 | N | C11 | 179.8° | 179.6° |
| C15 | C10 | N | C2 | 77.7° | 49.2° |
| C15 | C10 | C11 | C12 | 0.4° | 0.3° |
| C15 | C10 | C11 | CL1 | 180.0° | 179.8° |
| C10 | C15 | C14 | H5 | 179.7° | 179.9° |
| C3 | C1 | C2 | N | 1.2° | 0.4° |
| C3 | C1 | C2 | C | 179.6° | 179.6° |
| C3 | C1 | C2 | C16 | 178.7° | 179.6° |
| C3 | C1 | C | H1 | 89.8° | 89.6° |
| C3 | C1 | C | H2 | 150.2° | 30.5° |
| C3 | C1 | C | H3 | 30.2° | 150.5° |
| CL | C13 | C12 | C11 | 179.9° | 180.0° |
| CL | C13 | C12 | H4 | 0.1° | 0.0° |
| CL | C13 | C14 | H5 | 0.1° | 0.4° |
| C13 | C12 | C11 | C10 | 0.2° | 0.1° |
| C13 | C12 | C11 | H4 | 180.0° | 180.0° |
| C13 | C12 | C11 | CL1 | 179.8° | 180.0° |
| C12 | C13 | C14 | H5 | 179.9° | 179.7° |
| N | C10 | C11 | C12 | 179.9° | 180.0° |
| C10 | N | C2 | C1 | 179.7° | 179.9° |
| N | C10 | C11 | CL1 | 0.3° | 0.1° |
| C10 | N | C2 | C16 | 2.8° | 0.1° |
| N | C10 | C15 | H6 | 0.2° | 0.3° |
| C11 | C10 | N | C2 | 102.5° | 131.2° |
| C10 | C11 | C12 | CL1 | 179.6° | 179.9° |
| C10 | C11 | C12 | H4 | 179.8° | 180.0° |
| C11 | C10 | C15 | H6 | 179.6° | 179.9° |
| N | C2 | C1 | C16 | 177.5° | 180.0° |
| N | C2 | C1 | C | 179.2° | 180.0° |
| N | C2 | C16 | C21 | 132.3° | 53.8° |
| N | C2 | C16 | C17 | 45.7° | 125.9° |
| C1 | C2 | C16 | C21 | 44.7° | 126.2° |
| C1 | C2 | C16 | C17 | 137.3° | 54.1° |
| C2 | C1 | C | H1 | 89.7° | 90.0° |
| C2 | C1 | C | H2 | 30.3° | 150.0° |
| C2 | C1 | C | H3 | 150.3° | 29.9° |
| C | C1 | C2 | C16 | 1.7° | 0.0° |
| C1 | C | H1 | H2 | 120.0° | 120.0° |
| C1 | C | H1 | H3 | 120.0° | 119.9° |
| C1 | C | H2 | H3 | 120.0° | 120.0° |
| CL1 | C11 | C12 | H4 | 0.2° | 0.0° |
| C2 | C16 | C21 | C17 | 178.1° | 179.7° |
| C2 | C16 | C21 | C20 | 179.4° | 179.7° |
| C2 | C16 | C17 | C18 | 179.3° | 179.7° |
| C2 | C16 | C17 | H7 | 0.6° | 0.2° |
| C2 | C16 | C21 | H10 | 0.7° | 0.2° |
| C16 | C21 | C20 | H10 | 180.0° | 180.0° |
| C21 | C16 | C17 | C18 | 1.4° | 0.0° |
| C16 | C21 | C20 | C19 | 0.7° | 0.0° |
| C21 | C16 | C17 | H7 | 178.6° | 179.9° |
| C16 | C21 | C20 | H9 | 179.3° | 180.0° |
| C17 | C16 | C21 | C20 | 1.3° | 0.0° |
| C16 | C17 | C18 | H7 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 0.8° | 0.0° |
| C16 | C17 | C18 | H8 | 179.2° | 180.0° |
| C17 | C16 | C21 | H10 | 178.7° | 180.0° |
| C21 | C20 | C19 | H9 | 180.0° | 179.9° |
| C21 | C20 | C19 | C18 | 0.1° | 0.0° |
| C21 | C20 | C19 | CL2 | 179.6° | 180.0° |
| C17 | C18 | C19 | C20 | 0.2° | 0.0° |
| C17 | C18 | C19 | H8 | 180.0° | 180.0° |
| C17 | C18 | C19 | CL2 | 179.5° | 180.0° |
| C20 | C19 | C18 | CL2 | 179.7° | 180.0° |
| C20 | C19 | C18 | H8 | 179.8° | 180.0° |
| C19 | C20 | C21 | H10 | 179.3° | 180.0° |
| C19 | C18 | C17 | H7 | 179.1° | 179.9° |
| C18 | C19 | C20 | H9 | 179.9° | 180.0° |
| CL2 | C19 | C18 | H8 | 0.5° | 0.0° |
| CL2 | C19 | C20 | H9 | 0.5° | 0.1° |
| H1 | C | H2 | H3 | 120.0° | 120.0° |
| H5 | C14 | C15 | H6 | 0.3° | 0.5° |
| H7 | C17 | C18 | H8 | 0.9° | 0.1° |
| H9 | C20 | C21 | H10 | 0.7° | 0.0° |
| H11 | C5 | C6 | H13 | 49.8° | 179.2° |
| H11 | C5 | C6 | H14 | 168.9° | 59.1° |
| H12 | C5 | C6 | H13 | 68.9° | 59.2° |
| H12 | C5 | C6 | H14 | 50.1° | 60.9° |
| H13 | C6 | C7 | H15 | 68.2° | 57.6° |
| H13 | C6 | C7 | H16 | 51.1° | 177.8° |
| H14 | C6 | C7 | H15 | 50.8° | 62.5° |
| H14 | C6 | C7 | H16 | 170.2° | 57.7° |
| H15 | C7 | C8 | H17 | 54.5° | 57.6° |
| H15 | C7 | C8 | H18 | 64.8° | 62.5° |
| H16 | C7 | C8 | H17 | 173.8° | 177.8° |
| H16 | C7 | C8 | H18 | 54.5° | 57.7° |
| H17 | C8 | C9 | H19 | 56.2° | 59.2° |
| H17 | C8 | C9 | H20 | 175.5° | 179.2° |
| H18 | C8 | C9 | H19 | 63.1° | 60.9° |
| H18 | C8 | C9 | H20 | 56.2° | 59.1° |
