A1AHK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | C16 | doub | 1.38Å | 1.53Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.53Å | Aromatic |
| C16 | C13 | sing | 1.38Å | 1.53Å | Aromatic |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| C20 | C19 | sing | 1.51Å | 1.53Å | |
| C20 | C21 | sing | 1.51Å | 1.52Å | |
| C19 | C17 | doub | 1.38Å | 1.52Å | Aromatic |
| C12 | C10 | sing | 1.53Å | 1.53Å | |
| C13 | C10 | sing | 1.51Å | 1.54Å | |
| C13 | C15 | doub | 1.38Å | 1.53Å | Aromatic |
| C10 | C14 | sing | 1.53Å | 1.55Å | |
| O04 | C21 | doub | 1.21Å | 1.17Å | |
| C21 | N05 | sing | 1.35Å | 1.45Å | |
| F03 | C14 | sing | 1.40Å | 1.37Å | |
| C17 | C15 | sing | 1.38Å | 1.53Å | Aromatic |
| C14 | F02 | sing | 1.40Å | 1.36Å | |
| C14 | F01 | sing | 1.40Å | 1.36Å | |
| N09 | C31 | trip | 1.14Å | 1.12Å | |
| N05 | C22 | sing | 1.40Å | 1.46Å | |
| C31 | C29 | sing | 1.43Å | 1.52Å | |
| C28 | C29 | doub | 1.40Å | 1.48Å | Aromatic |
| C28 | C27 | sing | 1.38Å | 1.48Å | Aromatic |
| C22 | C24 | sing | 1.40Å | 1.37Å | Aromatic |
| C22 | N07 | doub | 1.31Å | 1.32Å | Aromatic |
| C29 | C30 | sing | 1.40Å | 1.52Å | Aromatic |
| C24 | C25 | doub | 1.35Å | 1.37Å | Aromatic |
| N07 | N06 | sing | 1.40Å | 1.37Å | Aromatic |
| C27 | C26 | doub | 1.38Å | 1.52Å | Aromatic |
| C30 | N08 | doub | 1.32Å | 1.48Å | Aromatic |
| C25 | N06 | sing | 1.35Å | 1.33Å | Aromatic |
| N06 | C23 | sing | 1.47Å | 1.45Å | |
| C26 | N08 | sing | 1.32Å | 1.48Å | Aromatic |
| C26 | C23 | sing | 1.51Å | 1.52Å | |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C17 | H2 | sing | 1.08Å | 1.08Å | |
| C20 | H3 | sing | 1.09Å | 1.10Å | |
| C20 | H4 | sing | 1.09Å | 1.10Å | |
| C24 | H5 | sing | 1.08Å | 1.08Å | |
| C28 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.08Å | 1.08Å | |
| C18 | H12 | sing | 1.08Å | 1.08Å | |
| C23 | H13 | sing | 1.09Å | 1.10Å | |
| C23 | H14 | sing | 1.09Å | 1.10Å | |
| C25 | H15 | sing | 1.08Å | 1.08Å | |
| C27 | H16 | sing | 1.08Å | 1.08Å | |
| C30 | H17 | sing | 1.08Å | 1.08Å | |
| N05 | H18 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C18 | C19 | 119.2° | 120.0° |
| C18 | C16 | C13 | 119.9° | 120.0° |
| C18 | C16 | H11 | 120.1° | 120.0° |
| C16 | C18 | H12 | 120.4° | 120.0° |
| C18 | C19 | C20 | 121.2° | 120.0° |
| C18 | C19 | C17 | 121.2° | 120.0° |
| C19 | C18 | H12 | 120.4° | 120.0° |
| C16 | C13 | C10 | 120.6° | 120.0° |
| C16 | C13 | C15 | 120.4° | 120.0° |
| C13 | C16 | H11 | 120.1° | 120.0° |
| C12 | C11 | C10 | 60.4° | 60.0° |
| C11 | C12 | C10 | 59.9° | 60.0° |
| C12 | C11 | H7 | 119.9° | 117.5° |
| C12 | C11 | H8 | 119.9° | 117.5° |
| C11 | C12 | H9 | 120.0° | 117.5° |
| C11 | C12 | H10 | 120.0° | 117.5° |
| C11 | C10 | C12 | 59.7° | 60.0° |
| C11 | C10 | C13 | 131.2° | 117.5° |
| C11 | C10 | C14 | 105.0° | 117.5° |
| C10 | C11 | H7 | 119.9° | 117.5° |
| C10 | C11 | H8 | 119.9° | 117.5° |
| C19 | C20 | C21 | 107.4° | 109.5° |
| C20 | C19 | C17 | 117.6° | 120.0° |
| C19 | C20 | H3 | 110.0° | 109.5° |
| C19 | C20 | H4 | 110.0° | 109.5° |
| C20 | C21 | O04 | 118.9° | 120.0° |
| C20 | C21 | N05 | 119.3° | 120.0° |
| C21 | C20 | H3 | 110.0° | 109.5° |
| C21 | C20 | H4 | 110.0° | 109.5° |
| C19 | C17 | C15 | 119.4° | 120.0° |
| C19 | C17 | H2 | 120.3° | 120.0° |
| C12 | C10 | C13 | 123.0° | 117.5° |
| C12 | C10 | C14 | 118.3° | 117.5° |
| C10 | C12 | H9 | 120.0° | 117.5° |
| C10 | C12 | H10 | 120.0° | 117.5° |
| C10 | C13 | C15 | 119.0° | 120.0° |
| C13 | C10 | C14 | 110.9° | 115.6° |
| C13 | C15 | C17 | 119.9° | 120.0° |
| C13 | C15 | H1 | 120.1° | 120.0° |
| C10 | C14 | F03 | 108.8° | 109.5° |
| C10 | C14 | F02 | 112.7° | 109.5° |
| C10 | C14 | F01 | 110.8° | 109.4° |
| O04 | C21 | N05 | 121.9° | 120.0° |
| C21 | N05 | C22 | 124.0° | 120.0° |
| C21 | N05 | H18 | 118.0° | 120.0° |
| F03 | C14 | F02 | 108.3° | 109.5° |
| F03 | C14 | F01 | 108.2° | 109.5° |
| C17 | C15 | H1 | 120.0° | 120.0° |
| C15 | C17 | H2 | 120.3° | 120.0° |
| F02 | C14 | F01 | 107.8° | 109.5° |
| N09 | C31 | C29 | 179.9° | 180.0° |
| N05 | C22 | C24 | 132.0° | 126.0° |
| N05 | C22 | N07 | 120.8° | 126.0° |
| C22 | N05 | H18 | 118.0° | 120.0° |
| C31 | C29 | C28 | 119.2° | 120.5° |
| C31 | C29 | C30 | 120.1° | 120.5° |
| C29 | C28 | C27 | 118.6° | 118.2° |
| C28 | C29 | C30 | 120.7° | 118.9° |
| C29 | C28 | H6 | 120.7° | 120.9° |
| C28 | C27 | C26 | 120.7° | 119.3° |
| C27 | C28 | H6 | 120.7° | 120.9° |
| C28 | C27 | H16 | 119.7° | 120.3° |
| C24 | C22 | N07 | 107.2° | 108.0° |
| C22 | C24 | C25 | 107.9° | 107.9° |
| C22 | C24 | H5 | 126.1° | 126.1° |
| C22 | N07 | N06 | 109.2° | 108.2° |
| C29 | C30 | N08 | 120.2° | 120.5° |
| C29 | C30 | H17 | 119.9° | 119.8° |
| C24 | C25 | N06 | 107.5° | 107.8° |
| C25 | C24 | H5 | 126.0° | 126.0° |
| C24 | C25 | H15 | 126.2° | 126.1° |
| N07 | N06 | C25 | 108.2° | 108.0° |
| N07 | N06 | C23 | 123.3° | 126.0° |
| C27 | C26 | N08 | 120.6° | 121.0° |
| C27 | C26 | C23 | 117.4° | 119.4° |
| C26 | C27 | H16 | 119.7° | 120.3° |
| C30 | N08 | C26 | 119.2° | 122.0° |
| N08 | C30 | H17 | 119.8° | 119.7° |
| C25 | N06 | C23 | 128.5° | 126.0° |
| N06 | C25 | H15 | 126.3° | 126.1° |
| N06 | C23 | C26 | 105.0° | 109.5° |
| N06 | C23 | H13 | 110.6° | 109.4° |
| N06 | C23 | H14 | 110.6° | 109.4° |
| N08 | C26 | C23 | 122.0° | 119.5° |
| C26 | C23 | H13 | 110.6° | 109.5° |
| C26 | C23 | H14 | 110.6° | 109.5° |
| H3 | C20 | H4 | 109.5° | 109.4° |
| H7 | C11 | H8 | 109.5° | 115.6° |
| H9 | C12 | H10 | 109.5° | 115.6° |
| H13 | C23 | H14 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C18 | C19 | H12 | 180.0° | 179.9° |
| C18 | C16 | C13 | H11 | 180.0° | 180.0° |
| C16 | C18 | C19 | C20 | 180.0° | 180.0° |
| C16 | C18 | C19 | C17 | 0.6° | 0.4° |
| C18 | C16 | C13 | C10 | 179.1° | 180.0° |
| C18 | C16 | C13 | C15 | 0.7° | 0.3° |
| C19 | C18 | C16 | C13 | 0.2° | 0.1° |
| C18 | C19 | C20 | C17 | 179.4° | 179.6° |
| C18 | C19 | C20 | C21 | 89.2° | 90.0° |
| C18 | C19 | C17 | C15 | 0.2° | 0.3° |
| C18 | C19 | C17 | H2 | 179.8° | 179.6° |
| C18 | C19 | C20 | H3 | 30.5° | 30.0° |
| C18 | C19 | C20 | H4 | 151.1° | 150.0° |
| C19 | C18 | C16 | H11 | 179.9° | 179.9° |
| C16 | C13 | C10 | C11 | 40.8° | 79.9° |
| C16 | C13 | C10 | C12 | 117.4° | 148.6° |
| C16 | C13 | C10 | C15 | 178.4° | 179.7° |
| C16 | C13 | C10 | C14 | 93.9° | 65.8° |
| C16 | C13 | C15 | C17 | 1.2° | 0.4° |
| C16 | C13 | C15 | H1 | 178.8° | 179.7° |
| C13 | C16 | C18 | H12 | 179.8° | 180.0° |
| C12 | C11 | C10 | H7 | 109.6° | 107.5° |
| C12 | C11 | C10 | H8 | 109.6° | 107.5° |
| C11 | C12 | C10 | H9 | 109.4° | 107.4° |
| C11 | C12 | C10 | H10 | 109.4° | 107.5° |
| C11 | C12 | C10 | C13 | 122.0° | 107.5° |
| C12 | C11 | C10 | C14 | 114.3° | 107.5° |
| C12 | C11 | H7 | H8 | 144.5° | 145.7° |
| C11 | C12 | H9 | H10 | 144.7° | 145.7° |
| C11 | C10 | C13 | C14 | 134.7° | 145.7° |
| C11 | C10 | C13 | C15 | 137.5° | 100.4° |
| C11 | C10 | C14 | F03 | 62.9° | 39.8° |
| C11 | C10 | C14 | F02 | 57.2° | 159.9° |
| C11 | C10 | C14 | F01 | 178.1° | 80.1° |
| C10 | C11 | H7 | H8 | 144.5° | 145.7° |
| C19 | C20 | C21 | H3 | 119.7° | 120.0° |
| C19 | C20 | C21 | H4 | 119.7° | 120.0° |
| C19 | C20 | C21 | O04 | 64.0° | 0.0° |
| C19 | C20 | C21 | N05 | 115.8° | 180.0° |
| C20 | C19 | C17 | C15 | 179.5° | 179.9° |
| C20 | C19 | C17 | H2 | 0.5° | 0.0° |
| C19 | C20 | H3 | H4 | 121.0° | 120.0° |
| C20 | C19 | C18 | H12 | 0.1° | 0.1° |
| C21 | C20 | C19 | C17 | 91.4° | 90.4° |
| C20 | C21 | O04 | N05 | 179.8° | 179.9° |
| C20 | C21 | N05 | C22 | 178.9° | 180.0° |
| C21 | C20 | H3 | H4 | 120.9° | 120.0° |
| C20 | C21 | N05 | H18 | 1.1° | 0.1° |
| C19 | C17 | C15 | C13 | 0.7° | 0.0° |
| C19 | C17 | C15 | H2 | 180.0° | 179.9° |
| C19 | C17 | C15 | H1 | 179.3° | 180.0° |
| C17 | C19 | C20 | H3 | 148.9° | 149.6° |
| C17 | C19 | C20 | H4 | 28.2° | 29.7° |
| C17 | C19 | C18 | H12 | 179.4° | 179.7° |
| C12 | C10 | C13 | C14 | 148.7° | 145.6° |
| C12 | C10 | C13 | C15 | 60.9° | 31.7° |
| C12 | C10 | C14 | F03 | 126.3° | 28.8° |
| C12 | C10 | C14 | F02 | 6.1° | 91.2° |
| C12 | C10 | C14 | F01 | 114.8° | 148.8° |
| C10 | C12 | H9 | H10 | 144.8° | 145.7° |
| C13 | C10 | C14 | F03 | 83.5° | 174.4° |
| C10 | C13 | C15 | C17 | 179.6° | 180.0° |
| C13 | C10 | C14 | F02 | 156.4° | 54.4° |
| C13 | C10 | C14 | F01 | 35.5° | 65.6° |
| C10 | C13 | C15 | H1 | 0.4° | 0.0° |
| C13 | C10 | C11 | H7 | 141.4° | 0.0° |
| C13 | C10 | C11 | H8 | 0.5° | 145.0° |
| C13 | C10 | C12 | H9 | 12.6° | 145.1° |
| C13 | C10 | C12 | H10 | 128.6° | 0.1° |
| C10 | C13 | C16 | H11 | 0.9° | 0.0° |
| C15 | C13 | C10 | C14 | 87.7° | 113.9° |
| C13 | C15 | C17 | H1 | 180.0° | 179.9° |
| C13 | C15 | C17 | H2 | 179.3° | 180.0° |
| C15 | C13 | C16 | H11 | 179.2° | 179.7° |
| C10 | C14 | F03 | F02 | 122.8° | 120.0° |
| C10 | C14 | F03 | F01 | 120.5° | 119.9° |
| C10 | C14 | F02 | F01 | 122.6° | 119.9° |
| C14 | C10 | C11 | H7 | 4.8° | 145.1° |
| C14 | C10 | C11 | H8 | 136.1° | 0.0° |
| C14 | C10 | C12 | H9 | 159.1° | 0.1° |
| C14 | C10 | C12 | H10 | 17.9° | 145.0° |
| O04 | C21 | N05 | C22 | 1.3° | 0.1° |
| O04 | C21 | C20 | H3 | 55.7° | 120.0° |
| O04 | C21 | C20 | H4 | 176.3° | 120.0° |
| O04 | C21 | N05 | H18 | 178.7° | 180.0° |
| C21 | N05 | C22 | H18 | 180.0° | 180.0° |
| C21 | N05 | C22 | C24 | 18.1° | 0.0° |
| C21 | N05 | C22 | N07 | 161.7° | 179.8° |
| N05 | C21 | C20 | H3 | 124.5° | 59.9° |
| N05 | C21 | C20 | H4 | 3.9° | 60.0° |
| F03 | C14 | F02 | F01 | 116.9° | 120.0° |
| N09 | C31 | C29 | C28 | 115.0° | 35.1° |
| N09 | C31 | C29 | C30 | 64.9° | 144.6° |
| N05 | C22 | C24 | N07 | 179.8° | 179.8° |
| N05 | C22 | C24 | C25 | 179.3° | 179.7° |
| N05 | C22 | N07 | N06 | 179.8° | 179.7° |
| N05 | C22 | C24 | H5 | 0.7° | 0.2° |
| C31 | C29 | C28 | C30 | 180.0° | 179.7° |
| C31 | C29 | C28 | C27 | 180.0° | 180.0° |
| C31 | C29 | C30 | N08 | 179.9° | 179.8° |
| C31 | C29 | C28 | H6 | 0.0° | 0.3° |
| C31 | C29 | C30 | H17 | 0.1° | 0.3° |
| C29 | C28 | C27 | H6 | 180.0° | 179.7° |
| C29 | C28 | C27 | C26 | 0.1° | 0.1° |
| C28 | C29 | C30 | N08 | 0.2° | 0.5° |
| C29 | C28 | C27 | H16 | 180.0° | 180.0° |
| C28 | C29 | C30 | H17 | 179.8° | 180.0° |
| C27 | C28 | C29 | C30 | 0.0° | 0.3° |
| C28 | C27 | C26 | H16 | 180.0° | 179.9° |
| C28 | C27 | C26 | N08 | 0.2° | 0.0° |
| C28 | C27 | C26 | C23 | 179.8° | 179.8° |
| C22 | C24 | C25 | H5 | 180.0° | 180.0° |
| C24 | C22 | N07 | N06 | 0.0° | 0.0° |
| C22 | C24 | C25 | N06 | 0.7° | 0.0° |
| C22 | C24 | C25 | H15 | 179.3° | 180.0° |
| C24 | C22 | N05 | H18 | 162.0° | 180.0° |
| N07 | C22 | C24 | C25 | 0.5° | 0.0° |
| C22 | N07 | N06 | C25 | 0.4° | 0.0° |
| C22 | N07 | N06 | C23 | 179.4° | 180.0° |
| N07 | C22 | C24 | H5 | 179.5° | 180.0° |
| N07 | C22 | N05 | H18 | 18.3° | 0.3° |
| C29 | C30 | N08 | H17 | 180.0° | 179.5° |
| C29 | C30 | N08 | C26 | 0.3° | 0.5° |
| C30 | C29 | C28 | H6 | 180.0° | 180.0° |
| C24 | C25 | N06 | N07 | 0.7° | 0.0° |
| C24 | C25 | N06 | H15 | 180.0° | 180.0° |
| C24 | C25 | N06 | C23 | 179.6° | 179.9° |
| N07 | N06 | C25 | C23 | 178.9° | 179.9° |
| N07 | N06 | C23 | C26 | 71.2° | 55.0° |
| N07 | N06 | C23 | H13 | 48.1° | 174.9° |
| N07 | N06 | C23 | H14 | 169.5° | 65.1° |
| N07 | N06 | C25 | H15 | 179.3° | 179.9° |
| C27 | C26 | N08 | C30 | 0.3° | 0.3° |
| C27 | C26 | C23 | N06 | 60.0° | 125.3° |
| C27 | C26 | N08 | C23 | 179.6° | 179.7° |
| C26 | C27 | C28 | H6 | 179.9° | 179.8° |
| C27 | C26 | C23 | H13 | 179.3° | 114.8° |
| C27 | C26 | C23 | H14 | 59.3° | 5.3° |
| C30 | N08 | C26 | C23 | 179.9° | 180.0° |
| C25 | N06 | C23 | C26 | 107.5° | 125.0° |
| N06 | C25 | C24 | H5 | 179.3° | 180.0° |
| C25 | N06 | C23 | H13 | 133.2° | 5.0° |
| C25 | N06 | C23 | H14 | 11.8° | 115.0° |
| N06 | C23 | C26 | N08 | 119.6° | 55.0° |
| N06 | C23 | C26 | H13 | 119.3° | 119.9° |
| N06 | C23 | C26 | H14 | 119.3° | 120.0° |
| N06 | C23 | H13 | H14 | 122.0° | 119.9° |
| C23 | N06 | C25 | H15 | 0.4° | 0.0° |
| N08 | C26 | C23 | H13 | 0.3° | 65.0° |
| N08 | C26 | C23 | H14 | 121.1° | 175.0° |
| N08 | C26 | C27 | H16 | 179.8° | 179.9° |
| C26 | N08 | C30 | H17 | 179.7° | 180.0° |
| C26 | C23 | H13 | H14 | 122.1° | 120.1° |
| C23 | C26 | C27 | H16 | 0.2° | 0.3° |
| H1 | C15 | C17 | H2 | 0.7° | 0.1° |
| H5 | C24 | C25 | H15 | 0.7° | 0.1° |
| H6 | C28 | C27 | H16 | 0.0° | 0.3° |
| H7 | C11 | C12 | H9 | 140.9° | 145.0° |
| H7 | C11 | C12 | H10 | 0.1° | 0.0° |
| H8 | C11 | C12 | H9 | 0.1° | 0.0° |
| H8 | C11 | C12 | H10 | 140.9° | 145.1° |
| H11 | C16 | C18 | H12 | 0.1° | 0.0° |
