A5F
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C11 | sing | 1.43Å | 1.41Å | |
| C11 | C8 | sing | 1.53Å | 1.54Å | |
| C8 | C10 | sing | 1.53Å | 1.53Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C10 | C9 | sing | 1.53Å | 1.53Å | |
| C9 | C12 | sing | 1.47Å | 1.53Å | |
| C12 | C15 | trip | 1.17Å | 1.18Å | |
| C15 | C20 | sing | 1.38Å | 1.52Å | |
| C20 | C25 | trip | 1.17Å | 1.17Å | |
| C25 | C24 | sing | 1.43Å | 1.51Å | |
| C27 | C24 | doub | 1.40Å | 1.52Å | Aromatic |
| C27 | C23 | sing | 1.37Å | 1.52Å | Aromatic |
| C24 | C26 | sing | 1.40Å | 1.51Å | Aromatic |
| C23 | C21 | doub | 1.40Å | 1.52Å | Aromatic |
| C26 | C22 | doub | 1.37Å | 1.51Å | Aromatic |
| C21 | C22 | sing | 1.40Å | 1.51Å | Aromatic |
| C21 | C19 | sing | 1.48Å | 1.50Å | |
| C17 | C13 | sing | 1.53Å | 1.54Å | |
| N5 | C19 | sing | 1.35Å | 1.44Å | |
| N5 | C14 | sing | 1.47Å | 1.43Å | |
| O2 | C18 | doub | 1.21Å | 1.20Å | |
| C19 | O3 | doub | 1.22Å | 1.19Å | |
| C13 | N6 | sing | 1.47Å | 1.48Å | |
| C13 | C14 | sing | 1.53Å | 1.54Å | |
| C13 | C16 | sing | 1.53Å | 1.55Å | |
| C14 | C18 | sing | 1.51Å | 1.51Å | |
| C18 | N7 | sing | 1.35Å | 1.41Å | |
| N7 | O04 | sing | 1.42Å | 1.40Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C9 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C22 | H14 | sing | 1.08Å | 1.08Å | |
| C23 | H15 | sing | 1.08Å | 1.08Å | |
| C26 | H16 | sing | 1.08Å | 1.08Å | |
| C27 | H17 | sing | 1.08Å | 1.08Å | |
| N5 | H18 | sing | 0.97Å | 1.00Å | |
| N6 | H19 | sing | 1.01Å | 1.00Å | |
| N6 | H20 | sing | 1.01Å | 1.00Å | |
| N7 | H22 | sing | 0.97Å | 1.00Å | |
| O1 | H23 | sing | 0.97Å | 0.95Å | |
| O04 | H24 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C11 | C8 | 109.7° | 109.4° |
| O1 | C11 | H5 | 109.4° | 109.5° |
| O1 | C11 | H6 | 109.4° | 109.5° |
| C11 | O1 | H23 | 109.5° | 114.0° |
| C11 | C8 | C10 | 116.2° | 117.5° |
| C11 | C8 | C9 | 114.9° | 117.5° |
| C11 | C8 | H3 | 117.5° | 115.6° |
| C8 | C11 | H5 | 109.4° | 109.5° |
| C8 | C11 | H6 | 109.4° | 109.5° |
| C10 | C8 | C9 | 60.1° | 60.0° |
| C8 | C10 | C9 | 59.8° | 60.0° |
| C8 | C10 | H1 | 120.0° | 117.5° |
| C8 | C10 | H2 | 120.0° | 117.5° |
| C10 | C8 | H3 | 117.8° | 117.5° |
| C8 | C9 | C10 | 60.1° | 60.0° |
| C8 | C9 | C12 | 113.8° | 117.5° |
| C9 | C8 | H3 | 117.9° | 117.5° |
| C8 | C9 | H4 | 118.3° | 117.5° |
| C10 | C9 | C12 | 115.1° | 117.5° |
| C9 | C10 | H1 | 120.0° | 117.5° |
| C9 | C10 | H2 | 120.0° | 117.5° |
| C10 | C9 | H4 | 118.2° | 117.5° |
| C9 | C12 | C15 | 179.0° | 180.0° |
| C12 | C9 | H4 | 118.3° | 115.6° |
| C12 | C15 | C20 | 177.7° | 179.9° |
| C15 | C20 | C25 | 172.1° | 179.9° |
| C20 | C25 | C24 | 178.3° | 180.0° |
| C25 | C24 | C27 | 118.3° | 120.0° |
| C25 | C24 | C26 | 118.0° | 120.1° |
| C24 | C27 | C23 | 118.0° | 120.0° |
| C27 | C24 | C26 | 123.7° | 119.9° |
| C24 | C27 | H17 | 121.0° | 120.0° |
| C27 | C23 | C21 | 117.7° | 120.0° |
| C27 | C23 | H15 | 121.2° | 120.0° |
| C23 | C27 | H17 | 121.0° | 120.0° |
| C24 | C26 | C22 | 118.5° | 120.0° |
| C24 | C26 | H16 | 120.7° | 120.0° |
| C23 | C21 | C22 | 124.2° | 120.0° |
| C23 | C21 | C19 | 120.9° | 120.0° |
| C21 | C23 | H15 | 121.2° | 120.0° |
| C26 | C22 | C21 | 117.9° | 120.0° |
| C26 | C22 | H14 | 121.1° | 120.0° |
| C22 | C26 | H16 | 120.8° | 119.9° |
| C22 | C21 | C19 | 114.8° | 120.0° |
| C21 | C22 | H14 | 121.0° | 120.0° |
| C21 | C19 | N5 | 114.3° | 120.0° |
| C21 | C19 | O3 | 122.9° | 120.0° |
| C17 | C13 | N6 | 107.2° | 109.5° |
| C17 | C13 | C14 | 112.0° | 109.5° |
| C17 | C13 | C16 | 108.9° | 109.5° |
| C13 | C17 | H11 | 109.5° | 109.5° |
| C13 | C17 | H12 | 109.5° | 109.5° |
| C13 | C17 | H13 | 109.5° | 109.5° |
| C19 | N5 | C14 | 118.7° | 120.0° |
| N5 | C19 | O3 | 122.1° | 120.0° |
| C19 | N5 | H18 | 120.7° | 120.0° |
| N5 | C14 | C13 | 111.3° | 109.5° |
| N5 | C14 | C18 | 108.6° | 109.5° |
| N5 | C14 | H7 | 109.4° | 109.4° |
| C14 | N5 | H18 | 120.6° | 120.0° |
| O2 | C18 | C14 | 126.8° | 120.0° |
| O2 | C18 | N7 | 120.4° | 119.9° |
| N6 | C13 | C14 | 109.4° | 109.5° |
| N6 | C13 | C16 | 110.2° | 109.5° |
| C13 | N6 | H19 | 109.5° | 111.0° |
| C13 | N6 | H20 | 109.5° | 111.0° |
| C14 | C13 | C16 | 109.0° | 109.4° |
| C13 | C14 | C18 | 111.2° | 109.4° |
| C13 | C14 | H7 | 108.0° | 109.5° |
| C13 | C16 | H8 | 109.5° | 109.5° |
| C13 | C16 | H9 | 109.4° | 109.5° |
| C13 | C16 | H10 | 109.4° | 109.5° |
| C14 | C18 | N7 | 112.9° | 120.0° |
| C18 | C14 | H7 | 108.4° | 109.5° |
| C18 | N7 | O04 | 112.2° | 120.0° |
| C18 | N7 | H22 | 123.9° | 120.0° |
| O04 | N7 | H22 | 123.9° | 120.0° |
| N7 | O04 | H24 | 109.5° | 113.9° |
| H1 | C10 | H2 | 109.5° | 115.6° |
| H5 | C11 | H6 | 109.5° | 109.5° |
| H8 | C16 | H9 | 109.5° | 109.5° |
| H8 | C16 | H10 | 109.5° | 109.4° |
| H9 | C16 | H10 | 109.5° | 109.4° |
| H11 | C17 | H12 | 109.5° | 109.5° |
| H11 | C17 | H13 | 109.5° | 109.5° |
| H12 | C17 | H13 | 109.5° | 109.5° |
| H19 | N6 | H20 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C11 | C8 | H5 | 120.1° | 120.0° |
| O1 | C11 | C8 | H6 | 120.0° | 120.0° |
| O1 | C11 | C8 | C10 | 85.6° | 116.4° |
| O1 | C11 | C8 | C9 | 153.0° | 175.0° |
| O1 | C11 | C8 | H3 | 61.7° | 29.3° |
| O1 | C11 | H5 | H6 | 119.9° | 120.0° |
| C11 | C8 | C10 | C9 | 104.9° | 107.5° |
| C11 | C8 | C10 | H3 | 147.2° | 145.0° |
| C11 | C8 | C9 | H3 | 145.3° | 145.0° |
| C11 | C8 | C9 | C12 | 146.5° | 145.0° |
| C11 | C8 | C10 | H1 | 4.5° | 0.0° |
| C11 | C8 | C10 | H2 | 145.7° | 145.1° |
| C11 | C8 | C9 | H4 | 1.0° | 0.0° |
| C8 | C11 | H5 | H6 | 119.9° | 120.0° |
| C8 | C11 | O1 | H23 | 180.0° | 179.9° |
| C10 | C8 | C9 | H3 | 107.7° | 107.5° |
| C8 | C10 | C9 | H1 | 109.4° | 107.5° |
| C8 | C10 | C9 | H2 | 109.4° | 107.5° |
| C10 | C8 | C9 | C12 | 106.4° | 107.5° |
| C8 | C10 | H1 | H2 | 144.8° | 145.7° |
| C10 | C8 | C9 | H4 | 108.0° | 107.5° |
| C10 | C8 | C11 | H5 | 154.3° | 3.6° |
| C10 | C8 | C11 | H6 | 34.4° | 123.6° |
| C8 | C9 | C12 | H4 | 145.6° | 145.7° |
| C8 | C9 | C12 | C15 | 25.6° | 99.8° |
| C9 | C8 | C11 | H5 | 87.0° | 65.0° |
| C9 | C8 | C11 | H6 | 32.9° | 55.0° |
| C10 | C9 | C12 | H4 | 147.6° | 145.7° |
| C10 | C9 | C12 | C15 | 92.3° | 168.4° |
| C9 | C10 | H1 | H2 | 144.8° | 145.7° |
| C9 | C12 | C15 | C20 | 0.4° | 60.9° |
| C12 | C9 | C10 | H1 | 146.4° | 145.0° |
| C12 | C9 | C10 | H2 | 5.3° | 0.0° |
| C12 | C9 | C8 | H3 | 1.3° | 0.0° |
| C12 | C15 | C20 | C25 | 18.6° | 176.4° |
| C15 | C12 | C9 | H4 | 120.0° | 45.9° |
| C15 | C20 | C25 | C24 | 9.3° | 103.6° |
| C20 | C25 | C24 | C27 | 75.3° | 173.0° |
| C20 | C25 | C24 | C26 | 103.7° | 7.5° |
| C25 | C24 | C27 | C26 | 178.9° | 179.4° |
| C25 | C24 | C27 | C23 | 179.8° | 179.7° |
| C25 | C24 | C26 | C22 | 179.9° | 180.0° |
| C25 | C24 | C26 | H16 | 0.1° | 0.6° |
| C25 | C24 | C27 | H17 | 0.2° | 0.5° |
| C24 | C27 | C23 | H17 | 180.0° | 179.2° |
| C24 | C27 | C23 | C21 | 0.6° | 0.6° |
| C27 | C24 | C26 | C22 | 1.0° | 0.6° |
| C24 | C27 | C23 | H15 | 179.4° | 179.5° |
| C27 | C24 | C26 | H16 | 179.0° | 180.0° |
| C23 | C27 | C24 | C26 | 0.9° | 0.8° |
| C27 | C23 | C21 | H15 | 180.0° | 179.9° |
| C27 | C23 | C21 | C22 | 2.1° | 0.0° |
| C27 | C23 | C21 | C19 | 176.9° | 179.7° |
| C24 | C26 | C22 | H16 | 180.0° | 179.4° |
| C24 | C26 | C22 | C21 | 0.4° | 0.0° |
| C24 | C26 | C22 | H14 | 179.5° | 179.9° |
| C26 | C24 | C27 | H17 | 179.1° | 180.0° |
| C23 | C21 | C22 | C26 | 2.0° | 0.2° |
| C23 | C21 | C22 | C19 | 175.1° | 179.7° |
| C23 | C21 | C19 | N5 | 17.3° | 0.3° |
| C23 | C21 | C19 | O3 | 171.7° | 179.8° |
| C23 | C21 | C22 | H14 | 178.0° | 179.8° |
| C21 | C23 | C27 | H17 | 179.4° | 179.8° |
| C26 | C22 | C21 | H14 | 180.0° | 179.9° |
| C26 | C22 | C21 | C19 | 177.1° | 180.0° |
| C22 | C21 | C19 | N5 | 158.0° | 180.0° |
| C22 | C21 | C19 | O3 | 13.0° | 0.0° |
| C22 | C21 | C23 | H15 | 177.9° | 180.0° |
| C21 | C22 | C26 | H16 | 179.6° | 179.5° |
| C21 | C19 | N5 | O3 | 171.1° | 180.0° |
| C21 | C19 | N5 | C14 | 177.5° | 180.0° |
| C19 | C21 | C22 | H14 | 2.9° | 0.1° |
| C19 | C21 | C23 | H15 | 3.1° | 0.2° |
| C21 | C19 | N5 | H18 | 2.5° | 0.0° |
| C17 | C13 | C14 | N5 | 46.8° | 54.4° |
| C17 | C13 | N6 | C14 | 121.7° | 120.0° |
| C17 | C13 | N6 | C16 | 118.4° | 120.0° |
| C17 | C13 | C14 | C16 | 120.6° | 120.0° |
| C17 | C13 | C14 | C18 | 74.4° | 65.5° |
| C17 | C13 | C14 | H7 | 166.9° | 174.4° |
| C17 | C13 | C16 | H8 | 180.0° | 180.0° |
| C17 | C13 | C16 | H9 | 60.0° | 60.0° |
| C17 | C13 | C16 | H10 | 60.0° | 60.0° |
| C13 | C17 | H11 | H12 | 120.0° | 120.0° |
| C13 | C17 | H11 | H13 | 120.0° | 120.0° |
| C13 | C17 | H12 | H13 | 120.0° | 120.0° |
| C17 | C13 | N6 | H19 | 180.0° | 65.8° |
| C17 | C13 | N6 | H20 | 60.0° | 170.2° |
| C19 | N5 | C14 | H18 | 180.0° | 180.0° |
| C19 | N5 | C14 | C13 | 98.9° | 85.0° |
| C19 | N5 | C14 | C18 | 138.5° | 155.0° |
| C19 | N5 | C14 | H7 | 20.4° | 35.0° |
| N5 | C14 | C18 | O2 | 55.0° | 15.4° |
| C14 | N5 | C19 | O3 | 6.4° | 0.1° |
| N5 | C14 | C13 | N6 | 72.0° | 174.5° |
| N5 | C14 | C13 | C18 | 121.2° | 119.9° |
| N5 | C14 | C13 | H7 | 120.1° | 120.0° |
| N5 | C14 | C13 | C16 | 167.4° | 65.5° |
| N5 | C14 | C18 | H7 | 118.7° | 120.0° |
| N5 | C14 | C18 | N7 | 124.1° | 164.5° |
| O2 | C18 | C14 | C13 | 67.7° | 104.5° |
| O2 | C18 | C14 | N7 | 179.1° | 180.0° |
| O2 | C18 | N7 | O04 | 2.2° | 3.7° |
| O2 | C18 | C14 | H7 | 173.7° | 135.4° |
| O2 | C18 | N7 | H22 | 177.8° | 176.3° |
| O3 | C19 | N5 | H18 | 173.6° | 179.9° |
| N6 | C13 | C14 | C16 | 120.6° | 120.0° |
| N6 | C13 | C14 | C18 | 166.9° | 54.5° |
| N6 | C13 | C14 | H7 | 48.1° | 65.5° |
| N6 | C13 | C16 | H8 | 62.6° | 60.0° |
| N6 | C13 | C16 | H9 | 57.4° | 180.0° |
| N6 | C13 | C16 | H10 | 177.4° | 60.0° |
| N6 | C13 | C17 | H11 | 180.0° | 59.9° |
| N6 | C13 | C17 | H12 | 60.0° | 180.0° |
| N6 | C13 | C17 | H13 | 60.0° | 60.0° |
| C13 | N6 | H19 | H20 | 120.0° | 124.0° |
| C13 | C14 | C18 | H7 | 118.5° | 120.1° |
| C13 | C14 | C18 | N7 | 113.2° | 75.5° |
| C14 | C13 | C16 | H8 | 57.5° | 60.0° |
| C14 | C13 | C16 | H9 | 177.5° | 60.0° |
| C14 | C13 | C16 | H10 | 62.5° | 180.0° |
| C14 | C13 | C17 | H11 | 59.9° | 180.0° |
| C14 | C13 | C17 | H12 | 179.9° | 60.0° |
| C14 | C13 | C17 | H13 | 60.1° | 60.0° |
| C13 | C14 | N5 | H18 | 81.1° | 94.9° |
| C14 | C13 | N6 | H19 | 58.3° | 54.2° |
| C14 | C13 | N6 | H20 | 61.7° | 69.7° |
| C16 | C13 | C14 | C18 | 46.3° | 174.5° |
| C16 | C13 | C14 | H7 | 72.5° | 54.5° |
| C13 | C16 | H8 | H9 | 120.0° | 120.1° |
| C13 | C16 | H8 | H10 | 120.0° | 120.0° |
| C13 | C16 | H9 | H10 | 120.0° | 120.0° |
| C16 | C13 | C17 | H11 | 60.7° | 60.1° |
| C16 | C13 | C17 | H12 | 59.3° | 60.0° |
| C16 | C13 | C17 | H13 | 179.3° | 180.0° |
| C16 | C13 | N6 | H19 | 61.5° | 174.2° |
| C16 | C13 | N6 | H20 | 178.4° | 50.2° |
| C14 | C18 | N7 | O04 | 178.6° | 176.3° |
| C18 | C14 | N5 | H18 | 41.5° | 25.0° |
| C14 | C18 | N7 | H22 | 1.4° | 3.7° |
| C18 | N7 | O04 | H22 | 180.0° | 180.0° |
| N7 | C18 | C14 | H7 | 5.3° | 44.6° |
| C18 | N7 | O04 | H24 | 1.0° | 180.0° |
| H1 | C10 | C8 | H3 | 142.7° | 145.0° |
| H1 | C10 | C9 | H4 | 1.2° | 0.0° |
| H2 | C10 | C8 | H3 | 1.5° | 0.0° |
| H2 | C10 | C9 | H4 | 142.4° | 145.0° |
| H3 | C8 | C9 | H4 | 144.3° | 145.0° |
| H3 | C8 | C11 | H5 | 58.4° | 149.3° |
| H3 | C8 | C11 | H6 | 178.3° | 90.7° |
| H5 | C11 | O1 | H23 | 60.0° | 60.1° |
| H6 | C11 | O1 | H23 | 60.0° | 60.0° |
| H7 | C14 | N5 | H18 | 159.6° | 145.0° |
| H8 | C16 | H9 | H10 | 120.0° | 119.9° |
| H11 | C17 | H12 | H13 | 120.0° | 120.0° |
| H14 | C22 | C26 | H16 | 0.4° | 0.5° |
| H15 | C23 | C27 | H17 | 0.7° | 0.3° |
| H22 | N7 | O04 | H24 | 179.0° | 0.0° |
