A1AE6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C27 | C26 | sing | 1.53Å | 1.53Å | |
| C27 | F28 | sing | 1.40Å | 1.36Å | |
| C26 | O25 | sing | 1.43Å | 1.40Å | |
| O25 | C24 | sing | 1.43Å | 1.40Å | |
| C24 | C22 | sing | 1.51Å | 1.52Å | |
| O23 | C22 | doub | 1.21Å | 1.18Å | |
| C22 | N20 | sing | 1.35Å | 1.45Å | |
| N20 | C19 | sing | 1.47Å | 1.50Å | |
| N20 | C21 | sing | 1.47Å | 1.49Å | |
| C19 | C18 | sing | 1.53Å | 1.53Å | |
| C21 | C16 | sing | 1.53Å | 1.54Å | |
| C18 | C17 | sing | 1.53Å | 1.48Å | |
| C16 | C17 | sing | 1.53Å | 1.47Å | |
| C16 | C14 | sing | 1.51Å | 1.56Å | |
| N13 | C14 | sing | 1.35Å | 1.45Å | |
| N13 | C12 | sing | 1.46Å | 1.44Å | |
| C14 | O15 | doub | 1.21Å | 1.18Å | |
| S10 | C09 | sing | 1.76Å | 1.72Å | Aromatic |
| S10 | C11 | sing | 1.71Å | 1.72Å | Aromatic |
| C09 | C08 | doub | 1.35Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.51Å | 1.52Å | |
| C11 | N29 | doub | 1.29Å | 1.32Å | Aromatic |
| C08 | N29 | sing | 1.33Å | 1.32Å | Aromatic |
| C08 | C05 | sing | 1.48Å | 1.39Å | |
| C06 | C05 | doub | 1.39Å | 1.38Å | Aromatic |
| C06 | N07 | sing | 1.32Å | 1.32Å | Aromatic |
| C05 | C04 | sing | 1.40Å | 1.39Å | Aromatic |
| N07 | C02 | doub | 1.32Å | 1.32Å | Aromatic |
| C04 | C03 | doub | 1.38Å | 1.38Å | Aromatic |
| C02 | C03 | sing | 1.38Å | 1.38Å | Aromatic |
| C02 | C01 | sing | 1.51Å | 1.53Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C03 | H4 | sing | 1.08Å | 1.08Å | |
| C04 | H5 | sing | 1.08Å | 1.08Å | |
| C06 | H6 | sing | 1.08Å | 1.08Å | |
| C09 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | 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 | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C21 | H17 | sing | 1.09Å | 1.10Å | |
| C21 | H18 | sing | 1.09Å | 1.10Å | |
| C24 | H19 | sing | 1.09Å | 1.10Å | |
| C24 | H20 | sing | 1.09Å | 1.10Å | |
| C26 | H21 | sing | 1.09Å | 1.10Å | |
| C26 | H22 | sing | 1.09Å | 1.10Å | |
| C27 | H23 | sing | 1.09Å | 1.10Å | |
| C27 | H24 | sing | 1.09Å | 1.10Å | |
| N13 | H25 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C26 | C27 | F28 | 109.5° | 109.5° |
| C27 | C26 | O25 | 107.5° | 109.5° |
| C27 | C26 | H21 | 110.0° | 109.5° |
| C27 | C26 | H22 | 109.9° | 109.5° |
| C26 | C27 | H23 | 109.5° | 109.5° |
| C26 | C27 | H24 | 109.5° | 109.4° |
| F28 | C27 | H23 | 109.5° | 109.5° |
| F28 | C27 | H24 | 109.5° | 109.5° |
| C26 | O25 | C24 | 115.1° | 114.0° |
| O25 | C26 | H21 | 109.9° | 109.5° |
| O25 | C26 | H22 | 110.0° | 109.4° |
| O25 | C24 | C22 | 106.7° | 109.5° |
| O25 | C24 | H19 | 110.1° | 109.5° |
| O25 | C24 | H20 | 110.1° | 109.4° |
| C24 | C22 | O23 | 118.9° | 120.0° |
| C24 | C22 | N20 | 122.2° | 120.0° |
| C22 | C24 | H19 | 110.2° | 109.5° |
| C22 | C24 | H20 | 110.2° | 109.4° |
| O23 | C22 | N20 | 118.9° | 120.0° |
| C22 | N20 | C19 | 127.0° | 120.6° |
| C22 | N20 | C21 | 122.9° | 120.7° |
| C19 | N20 | C21 | 110.1° | 118.7° |
| N20 | C19 | C18 | 111.7° | 108.8° |
| N20 | C19 | H15 | 108.9° | 109.6° |
| N20 | C19 | H16 | 108.9° | 109.7° |
| N20 | C21 | C16 | 113.5° | 108.7° |
| N20 | C21 | H17 | 108.5° | 109.6° |
| N20 | C21 | H18 | 108.5° | 109.7° |
| C19 | C18 | C17 | 112.1° | 109.3° |
| C19 | C18 | H13 | 108.8° | 109.5° |
| C19 | C18 | H14 | 108.8° | 109.5° |
| C18 | C19 | H15 | 108.9° | 109.6° |
| C18 | C19 | H16 | 108.9° | 109.6° |
| C21 | C16 | C17 | 113.8° | 109.3° |
| C21 | C16 | C14 | 105.4° | 109.5° |
| C21 | C16 | H10 | 109.2° | 109.5° |
| C16 | C21 | H17 | 108.4° | 109.6° |
| C16 | C21 | H18 | 108.5° | 109.6° |
| C18 | C17 | C16 | 112.2° | 109.5° |
| C18 | C17 | H11 | 108.8° | 109.5° |
| C18 | C17 | H12 | 108.8° | 109.5° |
| C17 | C18 | H13 | 108.8° | 109.5° |
| C17 | C18 | H14 | 108.8° | 109.5° |
| C17 | C16 | C14 | 109.5° | 109.5° |
| C17 | C16 | H10 | 110.0° | 109.5° |
| C16 | C17 | H11 | 108.8° | 109.5° |
| C16 | C17 | H12 | 108.8° | 109.5° |
| C16 | C14 | N13 | 119.6° | 120.0° |
| C16 | C14 | O15 | 120.3° | 120.0° |
| C14 | C16 | H10 | 108.8° | 109.5° |
| C14 | N13 | C12 | 119.0° | 120.0° |
| N13 | C14 | O15 | 120.1° | 120.0° |
| C14 | N13 | H25 | 120.5° | 120.0° |
| N13 | C12 | C11 | 107.7° | 109.5° |
| N13 | C12 | H8 | 109.9° | 109.5° |
| N13 | C12 | H9 | 109.9° | 109.5° |
| C12 | N13 | H25 | 120.5° | 120.0° |
| C09 | S10 | C11 | 95.0° | 90.4° |
| S10 | C09 | C08 | 104.4° | 107.9° |
| S10 | C09 | H7 | 127.8° | 126.1° |
| S10 | C11 | C12 | 126.6° | 124.8° |
| S10 | C11 | N29 | 106.8° | 110.5° |
| C09 | C08 | N29 | 116.6° | 114.0° |
| C09 | C08 | C05 | 122.8° | 123.0° |
| C08 | C09 | H7 | 127.8° | 126.0° |
| C12 | C11 | N29 | 126.6° | 124.7° |
| C11 | C12 | H8 | 109.9° | 109.4° |
| C11 | C12 | H9 | 109.9° | 109.5° |
| C11 | N29 | C08 | 117.2° | 117.1° |
| N29 | C08 | C05 | 120.6° | 123.0° |
| C08 | C05 | C06 | 120.9° | 120.6° |
| C08 | C05 | C04 | 119.4° | 120.6° |
| C05 | C06 | N07 | 120.1° | 120.6° |
| C06 | C05 | C04 | 119.7° | 118.9° |
| C05 | C06 | H6 | 119.9° | 119.7° |
| C06 | N07 | C02 | 121.5° | 121.9° |
| N07 | C06 | H6 | 120.0° | 119.7° |
| C05 | C04 | C03 | 118.7° | 118.3° |
| C05 | C04 | H5 | 120.7° | 120.8° |
| N07 | C02 | C03 | 121.8° | 121.0° |
| N07 | C02 | C01 | 119.0° | 119.5° |
| C04 | C03 | C02 | 118.3° | 119.3° |
| C04 | C03 | H4 | 120.9° | 120.4° |
| C03 | C04 | H5 | 120.7° | 120.9° |
| C03 | C02 | C01 | 119.2° | 119.5° |
| C02 | C03 | H4 | 120.8° | 120.3° |
| C02 | C01 | H1 | 109.5° | 109.5° |
| C02 | C01 | H2 | 109.4° | 109.5° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| H1 | C01 | H2 | 109.5° | 109.4° |
| H1 | C01 | H3 | 109.5° | 109.4° |
| H2 | C01 | H3 | 109.5° | 109.6° |
| H8 | C12 | H9 | 109.5° | 109.5° |
| H11 | C17 | H12 | 109.5° | 109.4° |
| H13 | C18 | H14 | 109.5° | 109.5° |
| H15 | C19 | H16 | 109.5° | 109.5° |
| H17 | C21 | H18 | 109.5° | 109.7° |
| H19 | C24 | H20 | 109.5° | 109.5° |
| H21 | C26 | H22 | 109.5° | 109.4° |
| H23 | C27 | H24 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C26 | C27 | F28 | H23 | 120.0° | 120.0° |
| C26 | C27 | F28 | H24 | 120.0° | 119.9° |
| C27 | C26 | O25 | H21 | 119.7° | 120.1° |
| C27 | C26 | O25 | H22 | 119.7° | 120.0° |
| C27 | C26 | O25 | C24 | 161.1° | 180.0° |
| C27 | C26 | H21 | H22 | 120.9° | 120.0° |
| C26 | C27 | H23 | H24 | 120.0° | 120.0° |
| F28 | C27 | C26 | O25 | 24.8° | 65.0° |
| F28 | C27 | C26 | H21 | 144.5° | 175.0° |
| F28 | C27 | C26 | H22 | 94.9° | 55.0° |
| F28 | C27 | H23 | H24 | 120.0° | 120.0° |
| C26 | O25 | C24 | C22 | 113.6° | 180.0° |
| C26 | O25 | C24 | H19 | 126.8° | 60.0° |
| C26 | O25 | C24 | H20 | 5.9° | 60.0° |
| O25 | C26 | H21 | H22 | 120.9° | 119.9° |
| O25 | C26 | C27 | H23 | 144.8° | 175.0° |
| O25 | C26 | C27 | H24 | 95.2° | 55.0° |
| O25 | C24 | C22 | H19 | 119.6° | 120.1° |
| O25 | C24 | C22 | H20 | 119.6° | 119.9° |
| O25 | C24 | C22 | O23 | 46.1° | 0.1° |
| O25 | C24 | C22 | N20 | 133.8° | 180.0° |
| O25 | C24 | H19 | H20 | 121.3° | 120.0° |
| C24 | O25 | C26 | H21 | 79.2° | 60.0° |
| C24 | O25 | C26 | H22 | 41.4° | 59.9° |
| C24 | C22 | O23 | N20 | 179.9° | 179.9° |
| C24 | C22 | N20 | C19 | 0.1° | 0.1° |
| C24 | C22 | N20 | C21 | 179.7° | 179.9° |
| C22 | C24 | H19 | H20 | 121.3° | 120.0° |
| O23 | C22 | N20 | C19 | 179.8° | 179.9° |
| O23 | C22 | N20 | C21 | 0.2° | 0.0° |
| O23 | C22 | C24 | H19 | 165.7° | 119.9° |
| O23 | C22 | C24 | H20 | 73.4° | 120.0° |
| C22 | N20 | C19 | C21 | 179.6° | 180.0° |
| C22 | N20 | C19 | C18 | 125.3° | 126.4° |
| C22 | N20 | C21 | C16 | 128.9° | 126.4° |
| C22 | N20 | C19 | H15 | 114.4° | 6.6° |
| C22 | N20 | C19 | H16 | 4.9° | 113.7° |
| C22 | N20 | C21 | H17 | 8.3° | 113.9° |
| C22 | N20 | C21 | H18 | 110.5° | 6.6° |
| N20 | C22 | C24 | H19 | 14.2° | 60.0° |
| N20 | C22 | C24 | H20 | 106.6° | 60.1° |
| N20 | C19 | C18 | H15 | 120.3° | 119.9° |
| N20 | C19 | C18 | H16 | 120.3° | 120.0° |
| C19 | N20 | C21 | C16 | 51.5° | 53.6° |
| N20 | C19 | C18 | C17 | 56.7° | 54.6° |
| N20 | C19 | C18 | H13 | 177.1° | 65.3° |
| N20 | C19 | C18 | H14 | 63.7° | 174.6° |
| N20 | C19 | H15 | H16 | 118.9° | 120.4° |
| C19 | N20 | C21 | H17 | 172.1° | 66.1° |
| C19 | N20 | C21 | H18 | 69.1° | 173.4° |
| C21 | N20 | C19 | C18 | 55.1° | 53.6° |
| N20 | C21 | C16 | H17 | 120.6° | 119.7° |
| N20 | C21 | C16 | H18 | 120.6° | 119.9° |
| N20 | C21 | C16 | C17 | 49.3° | 54.6° |
| N20 | C21 | C16 | C14 | 169.2° | 174.6° |
| N20 | C21 | C16 | H10 | 74.0° | 65.4° |
| C21 | N20 | C19 | H15 | 65.2° | 173.4° |
| C21 | N20 | C19 | H16 | 175.5° | 66.3° |
| N20 | C21 | H17 | H18 | 118.2° | 120.5° |
| C19 | C18 | C17 | H13 | 120.4° | 120.0° |
| C19 | C18 | C17 | H14 | 120.4° | 120.0° |
| C19 | C18 | C17 | C16 | 52.7° | 61.4° |
| C19 | C18 | C17 | H11 | 67.7° | 178.6° |
| C19 | C18 | C17 | H12 | 173.1° | 58.7° |
| C19 | C18 | H13 | H14 | 118.8° | 120.1° |
| C18 | C19 | H15 | H16 | 119.0° | 120.2° |
| C21 | C16 | C17 | C18 | 49.0° | 61.4° |
| C21 | C16 | C17 | C14 | 117.6° | 119.9° |
| C21 | C16 | C17 | H10 | 122.8° | 120.0° |
| C21 | C16 | C14 | H10 | 117.0° | 120.1° |
| C21 | C16 | C14 | N13 | 90.4° | 60.2° |
| C21 | C16 | C14 | O15 | 88.9° | 119.9° |
| C21 | C16 | C17 | H11 | 71.4° | 178.6° |
| C21 | C16 | C17 | H12 | 169.4° | 58.6° |
| C16 | C21 | H17 | H18 | 118.2° | 120.3° |
| C18 | C17 | C16 | H11 | 120.4° | 120.0° |
| C18 | C17 | C16 | H12 | 120.4° | 120.0° |
| C18 | C17 | C16 | C14 | 166.6° | 178.7° |
| C18 | C17 | C16 | H10 | 73.8° | 58.6° |
| C18 | C17 | H11 | H12 | 118.8° | 120.0° |
| C17 | C18 | H13 | H14 | 118.8° | 120.0° |
| C17 | C18 | C19 | H15 | 63.7° | 174.5° |
| C17 | C18 | C19 | H16 | 177.0° | 65.3° |
| C17 | C16 | C14 | H10 | 120.3° | 120.1° |
| C17 | C16 | C14 | N13 | 146.8° | 180.0° |
| C17 | C16 | C14 | O15 | 33.9° | 0.0° |
| C16 | C17 | H11 | H12 | 118.7° | 120.0° |
| C16 | C17 | C18 | H13 | 173.1° | 58.6° |
| C16 | C17 | C18 | H14 | 67.7° | 178.7° |
| C17 | C16 | C21 | H17 | 169.8° | 65.1° |
| C17 | C16 | C21 | H18 | 71.3° | 174.6° |
| C16 | C14 | N13 | O15 | 179.3° | 180.0° |
| C16 | C14 | N13 | C12 | 179.1° | 180.0° |
| C14 | C16 | C17 | H11 | 46.2° | 58.7° |
| C14 | C16 | C17 | H12 | 73.0° | 61.3° |
| C14 | C16 | C21 | H17 | 70.2° | 54.9° |
| C14 | C16 | C21 | H18 | 48.7° | 65.5° |
| C16 | C14 | N13 | H25 | 0.9° | 0.0° |
| C14 | N13 | C12 | H25 | 180.0° | 180.0° |
| C14 | N13 | C12 | C11 | 65.4° | 180.0° |
| C14 | N13 | C12 | H8 | 54.4° | 60.1° |
| C14 | N13 | C12 | H9 | 174.9° | 60.0° |
| N13 | C14 | C16 | H10 | 26.5° | 59.9° |
| C12 | N13 | C14 | O15 | 0.3° | 0.1° |
| N13 | C12 | C11 | S10 | 40.2° | 90.3° |
| N13 | C12 | C11 | H8 | 119.7° | 120.0° |
| N13 | C12 | C11 | H9 | 119.8° | 120.1° |
| N13 | C12 | C11 | N29 | 139.5° | 90.0° |
| N13 | C12 | H8 | H9 | 120.8° | 120.1° |
| O15 | C14 | C16 | H10 | 154.1° | 120.1° |
| O15 | C14 | N13 | H25 | 179.8° | 180.0° |
| S10 | C09 | C08 | H7 | 180.0° | 180.0° |
| C09 | S10 | C11 | C12 | 179.9° | 180.0° |
| C09 | S10 | C11 | N29 | 0.2° | 0.3° |
| S10 | C09 | C08 | N29 | 0.5° | 0.0° |
| S10 | C09 | C08 | C05 | 179.8° | 179.7° |
| C11 | S10 | C09 | C08 | 0.2° | 0.2° |
| S10 | C11 | C12 | N29 | 179.7° | 179.7° |
| S10 | C11 | N29 | C08 | 0.5° | 0.3° |
| C11 | S10 | C09 | H7 | 179.8° | 179.9° |
| S10 | C11 | C12 | H8 | 159.9° | 29.6° |
| S10 | C11 | C12 | H9 | 79.6° | 149.6° |
| C09 | C08 | N29 | C11 | 0.7° | 0.2° |
| C09 | C08 | N29 | C05 | 179.3° | 179.7° |
| C09 | C08 | C05 | C06 | 6.3° | 0.2° |
| C09 | C08 | C05 | C04 | 173.4° | 179.7° |
| C12 | C11 | N29 | C08 | 179.8° | 180.0° |
| C11 | C12 | H8 | H9 | 120.8° | 119.9° |
| C11 | C12 | N13 | H25 | 114.6° | 0.1° |
| C11 | N29 | C08 | C05 | 180.0° | 180.0° |
| N29 | C11 | C12 | H8 | 19.8° | 150.0° |
| N29 | C11 | C12 | H9 | 100.7° | 30.1° |
| N29 | C08 | C05 | C06 | 174.4° | 179.9° |
| N29 | C08 | C05 | C04 | 5.9° | 0.0° |
| N29 | C08 | C09 | H7 | 179.5° | 180.0° |
| C08 | C05 | C06 | C04 | 179.7° | 179.9° |
| C08 | C05 | C06 | N07 | 179.7° | 179.7° |
| C08 | C05 | C04 | C03 | 179.7° | 180.0° |
| C08 | C05 | C04 | H5 | 0.3° | 0.0° |
| C08 | C05 | C06 | H6 | 0.3° | 0.1° |
| C05 | C08 | C09 | H7 | 0.2° | 0.2° |
| C05 | C06 | N07 | H6 | 180.0° | 179.7° |
| C05 | C06 | N07 | C02 | 0.0° | 0.6° |
| C06 | C05 | C04 | C03 | 0.0° | 0.0° |
| C06 | C05 | C04 | H5 | 180.0° | 180.0° |
| N07 | C06 | C05 | C04 | 0.0° | 0.3° |
| C06 | N07 | C02 | C03 | 0.1° | 0.6° |
| C06 | N07 | C02 | C01 | 179.9° | 179.7° |
| C05 | C04 | C03 | H5 | 180.0° | 180.0° |
| C05 | C04 | C03 | C02 | 0.0° | 0.0° |
| C05 | C04 | C03 | H4 | 180.0° | 180.0° |
| C04 | C05 | C06 | H6 | 179.9° | 180.0° |
| N07 | C02 | C03 | C04 | 0.1° | 0.3° |
| N07 | C02 | C03 | C01 | 179.8° | 179.7° |
| N07 | C02 | C01 | H1 | 0.0° | 90.3° |
| N07 | C02 | C01 | H2 | 120.0° | 29.6° |
| N07 | C02 | C01 | H3 | 120.0° | 149.8° |
| N07 | C02 | C03 | H4 | 179.9° | 179.8° |
| C02 | N07 | C06 | H6 | 180.0° | 179.7° |
| C04 | C03 | C02 | H4 | 180.0° | 179.9° |
| C04 | C03 | C02 | C01 | 179.9° | 180.0° |
| C03 | C02 | C01 | H1 | 179.8° | 90.0° |
| C03 | C02 | C01 | H2 | 60.2° | 150.0° |
| C03 | C02 | C01 | H3 | 59.8° | 29.9° |
| C02 | C03 | C04 | H5 | 179.9° | 180.0° |
| C02 | C01 | H1 | H2 | 120.0° | 120.0° |
| C02 | C01 | H1 | H3 | 120.0° | 119.9° |
| C02 | C01 | H2 | H3 | 120.0° | 120.1° |
| C01 | C02 | C03 | H4 | 0.1° | 0.1° |
| H1 | C01 | H2 | H3 | 120.0° | 119.9° |
| H4 | C03 | C04 | H5 | 0.1° | 0.1° |
| H8 | C12 | N13 | H25 | 125.7° | 120.0° |
| H9 | C12 | N13 | H25 | 5.1° | 120.0° |
| H10 | C16 | C17 | H11 | 165.8° | 61.4° |
| H10 | C16 | C17 | H12 | 46.6° | 178.6° |
| H10 | C16 | C21 | H17 | 46.6° | 174.9° |
| H10 | C16 | C21 | H18 | 165.4° | 54.6° |
| H11 | C17 | C18 | H13 | 52.7° | 61.4° |
| H11 | C17 | C18 | H14 | 171.9° | 58.6° |
| H12 | C17 | C18 | H13 | 66.5° | 178.6° |
| H12 | C17 | C18 | H14 | 52.7° | 61.3° |
| H13 | C18 | C19 | H15 | 56.7° | 54.5° |
| H13 | C18 | C19 | H16 | 62.6° | 174.7° |
| H14 | C18 | C19 | H15 | 175.9° | 65.6° |
| H14 | C18 | C19 | H16 | 56.6° | 54.6° |
| H21 | C26 | C27 | H23 | 95.5° | 54.9° |
| H21 | C26 | C27 | H24 | 24.4° | 65.0° |
| H22 | C26 | C27 | H23 | 25.1° | 65.0° |
| H22 | C26 | C27 | H24 | 145.1° | 175.0° |
