A1AHH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C15 | doub | 1.38Å | 1.53Å | Aromatic |
| C13 | C11 | sing | 1.38Å | 1.54Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.53Å | Aromatic |
| C08 | C11 | sing | 1.51Å | 1.54Å | |
| C08 | C10 | sing | 1.53Å | 1.53Å | |
| C08 | C09 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | doub | 1.38Å | 1.54Å | Aromatic |
| C16 | C17 | sing | 1.51Å | 1.54Å | |
| C16 | C14 | doub | 1.38Å | 1.54Å | Aromatic |
| C10 | C09 | sing | 1.53Å | 1.53Å | |
| C17 | C18 | sing | 1.51Å | 1.54Å | |
| C12 | C14 | sing | 1.38Å | 1.53Å | Aromatic |
| O04 | C18 | doub | 1.21Å | 1.19Å | |
| C18 | N06 | sing | 1.35Å | 1.47Å | |
| F01 | C27 | sing | 1.40Å | 1.37Å | |
| N06 | C19 | sing | 1.47Å | 1.45Å | |
| F03 | C27 | sing | 1.40Å | 1.37Å | |
| C27 | C26 | sing | 1.53Å | 1.54Å | |
| C27 | F02 | sing | 1.40Å | 1.37Å | |
| C26 | O05 | sing | 1.43Å | 1.41Å | |
| C19 | C20 | sing | 1.51Å | 1.53Å | |
| C19 | C21 | sing | 1.53Å | 1.53Å | |
| C20 | N07 | doub | 1.32Å | 1.49Å | Aromatic |
| C20 | C22 | sing | 1.38Å | 1.53Å | Aromatic |
| N07 | C25 | sing | 1.32Å | 1.50Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.50Å | Aromatic |
| C25 | C24 | doub | 1.39Å | 1.54Å | Aromatic |
| C23 | C24 | sing | 1.39Å | 1.50Å | Aromatic |
| C24 | O05 | sing | 1.36Å | 1.41Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.08Å | 1.08Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C21 | H7 | sing | 1.09Å | 1.10Å | |
| C21 | H8 | sing | 1.09Å | 1.10Å | |
| C21 | H9 | sing | 1.09Å | 1.10Å | |
| C22 | H10 | sing | 1.08Å | 1.08Å | |
| C26 | H11 | sing | 1.09Å | 1.10Å | |
| C26 | H12 | sing | 1.09Å | 1.10Å | |
| C08 | H13 | sing | 1.09Å | 1.10Å | |
| C09 | H14 | sing | 1.09Å | 1.10Å | |
| C09 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.08Å | 1.08Å | |
| C14 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| C23 | H19 | sing | 1.08Å | 1.08Å | |
| C25 | H20 | sing | 1.08Å | 1.08Å | |
| N06 | H21 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C13 | C11 | 119.9° | 120.0° |
| C13 | C15 | C16 | 119.9° | 120.0° |
| C15 | C13 | H3 | 120.0° | 120.0° |
| C13 | C15 | H4 | 120.1° | 120.0° |
| C13 | C11 | C08 | 120.0° | 120.0° |
| C13 | C11 | C12 | 120.1° | 120.0° |
| C11 | C13 | H3 | 120.0° | 120.0° |
| C15 | C16 | C17 | 120.1° | 120.0° |
| C15 | C16 | C14 | 120.2° | 119.9° |
| C16 | C15 | H4 | 120.0° | 120.0° |
| C11 | C08 | C10 | 130.7° | 117.5° |
| C11 | C08 | C09 | 129.8° | 117.5° |
| C08 | C11 | C12 | 119.8° | 120.0° |
| C11 | C08 | H13 | 109.2° | 115.5° |
| C10 | C08 | C09 | 59.8° | 60.0° |
| C08 | C10 | C09 | 60.1° | 60.0° |
| C08 | C10 | H1 | 120.0° | 117.5° |
| C08 | C10 | H2 | 120.0° | 117.5° |
| C10 | C08 | H13 | 109.4° | 117.5° |
| C08 | C09 | C10 | 60.1° | 60.0° |
| C09 | C08 | H13 | 109.4° | 117.6° |
| C08 | C09 | H14 | 120.0° | 117.5° |
| C08 | C09 | H15 | 120.0° | 117.5° |
| C11 | C12 | C14 | 120.0° | 120.0° |
| C11 | C12 | H16 | 120.0° | 120.0° |
| C17 | C16 | C14 | 119.6° | 120.1° |
| C16 | C17 | C18 | 109.7° | 109.4° |
| C16 | C17 | H5 | 109.4° | 109.4° |
| C16 | C17 | H6 | 109.4° | 109.4° |
| C16 | C14 | C12 | 119.8° | 120.0° |
| C16 | C14 | H17 | 120.1° | 119.9° |
| C09 | C10 | H1 | 120.0° | 117.5° |
| C09 | C10 | H2 | 120.0° | 117.5° |
| C10 | C09 | H14 | 120.0° | 117.4° |
| C10 | C09 | H15 | 120.0° | 117.5° |
| C17 | C18 | O04 | 120.0° | 120.1° |
| C17 | C18 | N06 | 120.0° | 120.0° |
| C18 | C17 | H5 | 109.4° | 109.5° |
| C18 | C17 | H6 | 109.4° | 109.5° |
| C14 | C12 | H16 | 120.0° | 120.0° |
| C12 | C14 | H17 | 120.1° | 120.0° |
| O04 | C18 | N06 | 120.0° | 120.0° |
| C18 | N06 | C19 | 119.5° | 120.0° |
| C18 | N06 | H21 | 120.2° | 120.0° |
| F01 | C27 | F03 | 109.9° | 109.5° |
| F01 | C27 | C26 | 109.3° | 109.5° |
| F01 | C27 | F02 | 109.3° | 109.5° |
| N06 | C19 | C20 | 106.6° | 109.5° |
| N06 | C19 | C21 | 110.3° | 109.5° |
| N06 | C19 | H18 | 110.6° | 109.4° |
| C19 | N06 | H21 | 120.3° | 120.0° |
| F03 | C27 | C26 | 109.6° | 109.5° |
| F03 | C27 | F02 | 109.8° | 109.4° |
| C26 | C27 | F02 | 109.0° | 109.5° |
| C27 | C26 | O05 | 109.0° | 109.5° |
| C27 | C26 | H11 | 109.6° | 109.4° |
| C27 | C26 | H12 | 109.6° | 109.5° |
| C26 | O05 | C24 | 113.2° | 117.0° |
| O05 | C26 | H11 | 109.6° | 109.5° |
| O05 | C26 | H12 | 109.6° | 109.5° |
| C20 | C19 | C21 | 110.1° | 109.5° |
| C19 | C20 | N07 | 121.1° | 119.5° |
| C19 | C20 | C22 | 118.6° | 119.6° |
| C20 | C19 | H18 | 109.6° | 109.4° |
| C19 | C21 | H7 | 109.5° | 109.4° |
| C19 | C21 | H8 | 109.5° | 109.5° |
| C19 | C21 | H9 | 109.5° | 109.5° |
| C21 | C19 | H18 | 109.5° | 109.5° |
| N07 | C20 | C22 | 120.2° | 120.8° |
| C20 | N07 | C25 | 119.9° | 121.8° |
| C20 | C22 | C23 | 120.1° | 119.3° |
| C20 | C22 | H10 | 120.0° | 120.3° |
| N07 | C25 | C24 | 120.0° | 120.7° |
| N07 | C25 | H20 | 120.0° | 119.7° |
| C22 | C23 | C24 | 119.7° | 118.4° |
| C23 | C22 | H10 | 120.0° | 120.4° |
| C22 | C23 | H19 | 120.2° | 120.8° |
| C25 | C24 | C23 | 120.2° | 119.0° |
| C25 | C24 | O05 | 120.4° | 120.5° |
| C24 | C25 | H20 | 120.0° | 119.6° |
| C23 | C24 | O05 | 119.5° | 120.5° |
| C24 | C23 | H19 | 120.2° | 120.8° |
| H1 | C10 | H2 | 109.5° | 115.6° |
| H5 | C17 | H6 | 109.5° | 109.5° |
| H7 | C21 | H8 | 109.5° | 109.5° |
| H7 | C21 | H9 | 109.4° | 109.5° |
| H8 | C21 | H9 | 109.5° | 109.5° |
| H11 | C26 | H12 | 109.5° | 109.5° |
| H14 | C09 | H15 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C13 | C11 | H3 | 180.0° | 179.7° |
| C13 | C15 | C16 | H4 | 180.0° | 180.0° |
| C15 | C13 | C11 | C08 | 179.9° | 180.0° |
| C15 | C13 | C11 | C12 | 0.1° | 0.0° |
| C13 | C15 | C16 | C17 | 180.0° | 180.0° |
| C13 | C15 | C16 | C14 | 0.1° | 0.0° |
| C11 | C13 | C15 | C16 | 0.0° | NaN° |
| C13 | C11 | C08 | C12 | 179.8° | 180.0° |
| C13 | C11 | C08 | C10 | 78.3° | 120.0° |
| C13 | C11 | C08 | C09 | 159.8° | 171.4° |
| C13 | C11 | C12 | C14 | 0.2° | 0.0° |
| C11 | C13 | C15 | H4 | 180.0° | 180.0° |
| C13 | C11 | C08 | H13 | 61.6° | 25.7° |
| C13 | C11 | C12 | H16 | 179.8° | 180.0° |
| C15 | C16 | C17 | C14 | 179.9° | 180.0° |
| C15 | C16 | C17 | C18 | 83.3° | 90.0° |
| C15 | C16 | C14 | C12 | 0.0° | 0.0° |
| C16 | C15 | C13 | H3 | 180.0° | 179.7° |
| C15 | C16 | C17 | H5 | 36.7° | 150.0° |
| C15 | C16 | C17 | H6 | 156.6° | 30.0° |
| C15 | C16 | C14 | H17 | 179.9° | 179.9° |
| C11 | C08 | C10 | C09 | 118.4° | 107.5° |
| C11 | C08 | C10 | H13 | 139.9° | 145.0° |
| C11 | C08 | C09 | H13 | 138.5° | 145.0° |
| C08 | C11 | C12 | C14 | 180.0° | 180.0° |
| C11 | C08 | C10 | H1 | 132.1° | 145.1° |
| C11 | C08 | C10 | H2 | 8.9° | 0.0° |
| C08 | C11 | C13 | H3 | 0.1° | 0.3° |
| C11 | C08 | C09 | H14 | 10.4° | 145.1° |
| C11 | C08 | C09 | H15 | 130.6° | 0.0° |
| C08 | C11 | C12 | H16 | 0.0° | 0.0° |
| C10 | C08 | C09 | H13 | 101.7° | 107.5° |
| C10 | C08 | C11 | C12 | 101.9° | 60.0° |
| C08 | C10 | C09 | H1 | 109.5° | 107.5° |
| C08 | C10 | C09 | H2 | 109.5° | 107.5° |
| C08 | C10 | H1 | H2 | 144.7° | 145.7° |
| C10 | C08 | C09 | H14 | 109.5° | 107.4° |
| C10 | C08 | C09 | H15 | 109.5° | 107.5° |
| C09 | C08 | C11 | C12 | 20.4° | 8.6° |
| C08 | C09 | H14 | H15 | 144.7° | 145.8° |
| C11 | C12 | C14 | C16 | 0.1° | 0.0° |
| C11 | C12 | C14 | H16 | 180.0° | 179.9° |
| C12 | C11 | C13 | H3 | 179.9° | 179.7° |
| C12 | C11 | C08 | H13 | 118.2° | 154.3° |
| C11 | C12 | C14 | H17 | 180.0° | 179.9° |
| C16 | C17 | C18 | H5 | 120.0° | 119.9° |
| C16 | C17 | C18 | H6 | 120.0° | 120.0° |
| C17 | C16 | C14 | C12 | 179.9° | 180.0° |
| C16 | C17 | C18 | O04 | 108.1° | 0.0° |
| C16 | C17 | C18 | N06 | 71.5° | 180.0° |
| C17 | C16 | C15 | H4 | 0.0° | 0.1° |
| C16 | C17 | H5 | H6 | 119.9° | 120.0° |
| C17 | C16 | C14 | H17 | 0.0° | 0.1° |
| C14 | C16 | C17 | C18 | 96.7° | 90.0° |
| C16 | C14 | C12 | H17 | 180.0° | 179.9° |
| C14 | C16 | C15 | H4 | 179.9° | 180.0° |
| C14 | C16 | C17 | H5 | 143.2° | 29.9° |
| C14 | C16 | C17 | H6 | 23.3° | 150.0° |
| C16 | C14 | C12 | H16 | 179.9° | 180.0° |
| C09 | C10 | H1 | H2 | 144.7° | 145.7° |
| C10 | C09 | H14 | H15 | 144.7° | 145.7° |
| C17 | C18 | O04 | N06 | 179.5° | 180.0° |
| C17 | C18 | N06 | C19 | 179.6° | 179.9° |
| C18 | C17 | H5 | H6 | 119.9° | 120.1° |
| C17 | C18 | N06 | H21 | 0.4° | 0.0° |
| O04 | C18 | N06 | C19 | 0.9° | 0.0° |
| O04 | C18 | C17 | H5 | 12.0° | 120.0° |
| O04 | C18 | C17 | H6 | 131.9° | 119.9° |
| O04 | C18 | N06 | H21 | 179.1° | 180.0° |
| C18 | N06 | C19 | H21 | 180.0° | 179.9° |
| C18 | N06 | C19 | C20 | 68.2° | 155.0° |
| C18 | N06 | C19 | C21 | 172.2° | 85.0° |
| N06 | C18 | C17 | H5 | 168.5° | 60.1° |
| N06 | C18 | C17 | H6 | 48.5° | 60.1° |
| C18 | N06 | C19 | H18 | 50.9° | 35.1° |
| F01 | C27 | F03 | C26 | 120.1° | 120.1° |
| F01 | C27 | F03 | F02 | 120.2° | 119.9° |
| F01 | C27 | C26 | F02 | 119.4° | 120.0° |
| F01 | C27 | C26 | O05 | 94.4° | 60.0° |
| F01 | C27 | C26 | H11 | 145.7° | 60.0° |
| F01 | C27 | C26 | H12 | 25.5° | 180.0° |
| N06 | C19 | C20 | C21 | 119.7° | 120.1° |
| N06 | C19 | C20 | H18 | 119.7° | 119.9° |
| N06 | C19 | C21 | H18 | 122.0° | 120.0° |
| N06 | C19 | C20 | N07 | 126.2° | 25.1° |
| N06 | C19 | C20 | C22 | 52.8° | 155.2° |
| N06 | C19 | C21 | H7 | 180.0° | 180.0° |
| N06 | C19 | C21 | H8 | 60.0° | 60.0° |
| N06 | C19 | C21 | H9 | 60.0° | 60.0° |
| F03 | C27 | C26 | F02 | 120.1° | 119.9° |
| F03 | C27 | C26 | O05 | 145.1° | 180.0° |
| F03 | C27 | C26 | H11 | 25.2° | 60.1° |
| F03 | C27 | C26 | H12 | 94.9° | 60.0° |
| C27 | C26 | O05 | H11 | 119.9° | 119.9° |
| C27 | C26 | O05 | H12 | 119.9° | 120.0° |
| C27 | C26 | O05 | C24 | 153.6° | 180.0° |
| C27 | C26 | H11 | H12 | 120.2° | 120.0° |
| F02 | C27 | C26 | O05 | 25.0° | 60.0° |
| F02 | C27 | C26 | H11 | 94.9° | 180.0° |
| F02 | C27 | C26 | H12 | 144.9° | 60.0° |
| C26 | O05 | C24 | C25 | 136.0° | 0.0° |
| C26 | O05 | C24 | C23 | 43.7° | 180.0° |
| O05 | C26 | H11 | H12 | 120.2° | 120.0° |
| C20 | C19 | C21 | H18 | 120.6° | 120.0° |
| C19 | C20 | N07 | C22 | 179.0° | 179.7° |
| C19 | C20 | N07 | C25 | 179.5° | 179.7° |
| C19 | C20 | C22 | C23 | 179.5° | 179.7° |
| C20 | C19 | C21 | H7 | 62.6° | 60.0° |
| C20 | C19 | C21 | H8 | 57.4° | 60.0° |
| C20 | C19 | C21 | H9 | 177.4° | 180.0° |
| C19 | C20 | C22 | H10 | 0.5° | 0.3° |
| C20 | C19 | N06 | H21 | 111.7° | 25.1° |
| C21 | C19 | C20 | N07 | 114.1° | 95.0° |
| C21 | C19 | C20 | C22 | 66.9° | 84.7° |
| C19 | C21 | H7 | H8 | 120.0° | 120.0° |
| C19 | C21 | H7 | H9 | 120.0° | 120.0° |
| C19 | C21 | H8 | H9 | 120.0° | 120.0° |
| C21 | C19 | N06 | H21 | 7.8° | 94.9° |
| N07 | C20 | C22 | C23 | 0.5° | 0.0° |
| C20 | N07 | C25 | C24 | 0.3° | 0.0° |
| N07 | C20 | C22 | H10 | 179.5° | 180.0° |
| N07 | C20 | C19 | H18 | 6.5° | 145.0° |
| C20 | N07 | C25 | H20 | 179.7° | 180.0° |
| C22 | C20 | N07 | C25 | 0.5° | 0.0° |
| C20 | C22 | C23 | H10 | 180.0° | 180.0° |
| C20 | C22 | C23 | C24 | 0.2° | 0.1° |
| C22 | C20 | C19 | H18 | 172.5° | 35.3° |
| C20 | C22 | C23 | H19 | 179.8° | 180.0° |
| N07 | C25 | C24 | H20 | 180.0° | 180.0° |
| N07 | C25 | C24 | C23 | 0.0° | 0.0° |
| N07 | C25 | C24 | O05 | 179.8° | 180.0° |
| C22 | C23 | C24 | C25 | 0.1° | 0.0° |
| C22 | C23 | C24 | H19 | 180.0° | 180.0° |
| C22 | C23 | C24 | O05 | 179.9° | 180.0° |
| C25 | C24 | C23 | O05 | 179.8° | 180.0° |
| C25 | C24 | C23 | H19 | 179.9° | 180.0° |
| C24 | C23 | C22 | H10 | 179.9° | 180.0° |
| C23 | C24 | C25 | H20 | 180.0° | 180.0° |
| C24 | O05 | C26 | H11 | 86.5° | 60.0° |
| C24 | O05 | C26 | H12 | 33.7° | 60.0° |
| O05 | C24 | C23 | H19 | 0.2° | 0.0° |
| O05 | C24 | C25 | H20 | 0.2° | 0.0° |
| H1 | C10 | C08 | H13 | 7.8° | 0.1° |
| H1 | C10 | C09 | H14 | 141.0° | 0.0° |
| H1 | C10 | C09 | H15 | 0.0° | 145.0° |
| H2 | C10 | C08 | H13 | 148.8° | 145.0° |
| H2 | C10 | C09 | H14 | 0.0° | 145.0° |
| H2 | C10 | C09 | H15 | 141.0° | 0.0° |
| H3 | C13 | C15 | H4 | 0.0° | 0.2° |
| H7 | C21 | H8 | H9 | 120.0° | 120.0° |
| H7 | C21 | C19 | H18 | 58.0° | 60.0° |
| H8 | C21 | C19 | H18 | 178.0° | 180.0° |
| H9 | C21 | C19 | H18 | 62.0° | 60.0° |
| H10 | C22 | C23 | H19 | 0.2° | 0.0° |
| H13 | C08 | C09 | H14 | 148.8° | 0.0° |
| H13 | C08 | C09 | H15 | 7.8° | 145.0° |
| H16 | C12 | C14 | H17 | 0.1° | 0.1° |
| H18 | C19 | N06 | H21 | 129.2° | 145.0° |
