A1ATF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C34 | O33 | sing | 1.43Å | 1.43Å | |
| O33 | C32 | sing | 1.43Å | 1.43Å | |
| C32 | C31 | sing | 1.53Å | 1.52Å | |
| C31 | O30 | sing | 1.43Å | 1.42Å | |
| O30 | C25 | sing | 1.36Å | 1.37Å | |
| C26 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | C24 | sing | 1.40Å | 1.38Å | Aromatic |
| C27 | C28 | doub | 1.38Å | 1.39Å | Aromatic |
| F13 | C11 | sing | 1.35Å | 1.34Å | |
| C24 | C18 | sing | 1.48Å | 1.49Å | |
| C24 | C29 | doub | 1.39Å | 1.39Å | Aromatic |
| C28 | C29 | sing | 1.38Å | 1.39Å | Aromatic |
| S21 | C19 | sing | 1.76Å | 1.67Å | Aromatic |
| S21 | C22 | sing | 1.75Å | 1.75Å | Aromatic |
| C18 | C19 | doub | 1.41Å | 1.48Å | Aromatic |
| C18 | N17 | sing | 1.32Å | 1.35Å | Aromatic |
| C19 | C20 | sing | 1.40Å | 1.46Å | Aromatic |
| C22 | C23 | doub | 1.32Å | 1.40Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| N17 | N16 | doub | 1.28Å | 1.41Å | Aromatic |
| C20 | C23 | sing | 1.45Å | 1.45Å | Aromatic |
| C20 | C15 | doub | 1.42Å | 1.49Å | Aromatic |
| N5 | C4 | sing | 1.35Å | 1.33Å | |
| N16 | C15 | sing | 1.32Å | 1.36Å | Aromatic |
| C15 | N14 | sing | 1.39Å | 1.35Å | |
| N14 | C10 | sing | 1.40Å | 1.35Å | |
| C10 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.51Å | 1.51Å | |
| C4 | O6 | doub | 1.21Å | 1.22Å | |
| C7 | C3 | sing | 1.51Å | 1.51Å | |
| C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| C22 | H6 | sing | 1.08Å | 1.08Å | |
| C23 | H7 | sing | 1.08Å | 1.08Å | |
| C26 | H8 | sing | 1.08Å | 1.08Å | |
| C27 | H9 | sing | 1.08Å | 1.08Å | |
| C28 | H10 | sing | 1.08Å | 1.08Å | |
| C29 | H11 | sing | 1.08Å | 1.08Å | |
| C31 | H12 | sing | 1.09Å | 1.10Å | |
| C31 | H13 | sing | 1.09Å | 1.10Å | |
| C32 | H14 | sing | 1.09Å | 1.10Å | |
| C32 | H15 | sing | 1.09Å | 1.10Å | |
| C34 | H16 | sing | 1.09Å | 1.10Å | |
| C34 | H17 | sing | 1.09Å | 1.10Å | |
| C34 | H18 | sing | 1.09Å | 1.10Å | |
| N14 | H19 | sing | 0.97Å | 1.00Å | |
| N5 | H20 | sing | 0.97Å | 1.00Å | |
| N5 | H21 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C34 | O33 | C32 | 111.9° | 114.0° |
| O33 | C34 | H16 | 109.5° | 109.5° |
| O33 | C34 | H17 | 109.5° | 109.5° |
| O33 | C34 | H18 | 109.5° | 109.5° |
| O33 | C32 | C31 | 109.8° | 109.5° |
| O33 | C32 | H14 | 109.4° | 109.5° |
| O33 | C32 | H15 | 109.4° | 109.5° |
| C32 | C31 | O30 | 108.4° | 109.5° |
| C32 | C31 | H12 | 109.7° | 109.5° |
| C32 | C31 | H13 | 109.7° | 109.5° |
| C31 | C32 | H14 | 109.4° | 109.5° |
| C31 | C32 | H15 | 109.4° | 109.5° |
| C31 | O30 | C25 | 121.5° | 117.0° |
| O30 | C31 | H12 | 109.7° | 109.4° |
| O30 | C31 | H13 | 109.8° | 109.4° |
| O30 | C25 | C26 | 121.1° | 120.1° |
| O30 | C25 | C24 | 118.7° | 120.1° |
| C25 | C26 | C27 | 119.7° | 120.1° |
| C26 | C25 | C24 | 120.2° | 119.8° |
| C25 | C26 | H8 | 120.1° | 120.0° |
| C26 | C27 | C28 | 120.1° | 120.3° |
| C27 | C26 | H8 | 120.2° | 119.9° |
| C26 | C27 | H9 | 120.0° | 119.8° |
| C25 | C24 | C18 | 118.7° | 120.2° |
| C25 | C24 | C29 | 120.3° | 119.7° |
| C27 | C28 | C29 | 120.0° | 120.2° |
| C28 | C27 | H9 | 119.9° | 119.9° |
| C27 | C28 | H10 | 120.0° | 119.9° |
| F13 | C11 | C12 | 119.7° | 120.0° |
| F13 | C11 | C10 | 120.2° | 120.0° |
| C18 | C24 | C29 | 121.1° | 120.1° |
| C24 | C18 | C19 | 121.2° | 120.3° |
| C24 | C18 | N17 | 121.0° | 120.2° |
| C24 | C29 | C28 | 119.7° | 119.9° |
| C24 | C29 | H11 | 120.1° | 120.1° |
| C29 | C28 | H10 | 120.0° | 119.9° |
| C28 | C29 | H11 | 120.2° | 120.0° |
| C19 | S21 | C22 | 95.6° | 92.1° |
| S21 | C19 | C18 | 128.6° | 132.0° |
| S21 | C19 | C20 | 109.8° | 109.7° |
| S21 | C22 | C23 | 110.2° | 111.4° |
| S21 | C22 | H6 | 124.9° | 124.3° |
| C19 | C18 | N17 | 117.8° | 119.5° |
| C18 | C19 | C20 | 121.6° | 118.2° |
| C18 | N17 | N16 | 122.1° | 122.5° |
| C19 | C20 | C23 | 112.5° | 112.0° |
| C19 | C20 | C15 | 115.1° | 117.1° |
| C22 | C23 | C20 | 111.9° | 114.8° |
| C23 | C22 | H6 | 124.9° | 124.3° |
| C22 | C23 | H7 | 124.1° | 122.6° |
| C12 | C11 | C10 | 120.0° | 119.9° |
| C11 | C12 | C7 | 120.0° | 120.0° |
| C11 | C12 | H5 | 120.0° | 120.0° |
| C11 | C10 | N14 | 120.7° | 120.1° |
| C11 | C10 | C9 | 120.0° | 119.8° |
| C12 | C7 | C3 | 120.2° | 119.9° |
| C12 | C7 | C8 | 119.9° | 120.2° |
| C7 | C12 | H5 | 120.0° | 120.0° |
| N17 | N16 | C15 | 123.3° | 123.0° |
| C23 | C20 | C15 | 132.4° | 131.0° |
| C20 | C23 | H7 | 124.1° | 122.6° |
| C20 | C15 | N16 | 120.1° | 119.7° |
| C20 | C15 | N14 | 119.5° | 120.2° |
| N5 | C4 | C3 | 116.6° | 119.9° |
| N5 | C4 | O6 | 123.0° | 120.0° |
| C4 | N5 | H20 | 120.0° | 120.0° |
| C4 | N5 | H21 | 120.0° | 120.0° |
| N16 | C15 | N14 | 120.4° | 120.1° |
| C15 | N14 | C10 | 121.3° | 120.0° |
| C15 | N14 | H19 | 119.4° | 120.0° |
| N14 | C10 | C9 | 119.3° | 120.1° |
| C10 | N14 | H19 | 119.4° | 120.0° |
| C10 | C9 | C8 | 120.0° | 120.0° |
| C10 | C9 | H4 | 120.0° | 120.0° |
| C3 | C4 | O6 | 120.5° | 120.1° |
| C4 | C3 | C7 | 109.0° | 109.4° |
| C4 | C3 | H1 | 109.6° | 109.5° |
| C4 | C3 | H2 | 109.6° | 109.5° |
| C3 | C7 | C8 | 119.9° | 119.9° |
| C7 | C3 | H1 | 109.6° | 109.4° |
| C7 | C3 | H2 | 109.6° | 109.4° |
| C7 | C8 | C9 | 120.0° | 120.1° |
| C7 | C8 | H3 | 120.0° | 120.0° |
| C9 | C8 | H3 | 120.0° | 120.0° |
| C8 | C9 | H4 | 120.0° | 120.0° |
| H1 | C3 | H2 | 109.5° | 109.6° |
| H12 | C31 | H13 | 109.5° | 109.5° |
| H14 | C32 | H15 | 109.5° | 109.4° |
| H16 | C34 | H17 | 109.5° | 109.4° |
| H16 | C34 | H18 | 109.5° | 109.4° |
| H17 | C34 | H18 | 109.5° | 109.5° |
| H20 | N5 | H21 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C34 | O33 | C32 | C31 | 65.3° | 180.0° |
| C34 | O33 | C32 | H14 | 54.7° | 59.9° |
| C34 | O33 | C32 | H15 | 174.7° | 60.0° |
| O33 | C34 | H16 | H17 | 120.0° | 120.0° |
| O33 | C34 | H16 | H18 | 120.0° | 120.0° |
| O33 | C34 | H17 | H18 | 120.0° | 120.1° |
| O33 | C32 | C31 | H14 | 120.0° | 120.0° |
| O33 | C32 | C31 | H15 | 120.0° | 120.0° |
| O33 | C32 | C31 | O30 | 175.7° | 65.0° |
| O33 | C32 | C31 | H12 | 64.5° | 175.0° |
| O33 | C32 | C31 | H13 | 55.9° | 55.0° |
| O33 | C32 | H14 | H15 | 119.9° | 120.0° |
| C32 | O33 | C34 | H16 | 180.0° | 60.0° |
| C32 | O33 | C34 | H17 | 60.0° | 60.0° |
| C32 | O33 | C34 | H18 | 60.0° | 179.9° |
| C32 | C31 | O30 | H12 | 119.8° | 120.0° |
| C32 | C31 | O30 | H13 | 119.8° | 120.1° |
| C32 | C31 | O30 | C25 | 172.7° | 180.0° |
| C32 | C31 | H12 | H13 | 120.5° | 120.1° |
| C31 | C32 | H14 | H15 | 119.8° | 120.0° |
| C31 | O30 | C25 | C26 | 6.2° | 0.0° |
| C31 | O30 | C25 | C24 | 174.1° | 180.0° |
| O30 | C31 | H12 | H13 | 120.5° | 119.9° |
| O30 | C31 | C32 | H14 | 55.7° | 175.0° |
| O30 | C31 | C32 | H15 | 64.2° | 55.0° |
| O30 | C25 | C26 | C24 | 179.6° | 180.0° |
| O30 | C25 | C26 | C27 | 179.9° | 180.0° |
| O30 | C25 | C24 | C18 | 0.3° | 0.0° |
| O30 | C25 | C24 | C29 | 179.9° | 179.7° |
| O30 | C25 | C26 | H8 | 0.1° | 0.0° |
| C25 | O30 | C31 | H12 | 52.9° | 60.0° |
| C25 | O30 | C31 | H13 | 67.4° | 60.0° |
| C25 | C26 | C27 | H8 | 180.0° | 180.0° |
| C25 | C26 | C27 | C28 | 0.1° | 0.0° |
| C26 | C25 | C24 | C18 | 180.0° | 180.0° |
| C26 | C25 | C24 | C29 | 0.5° | 0.3° |
| C25 | C26 | C27 | H9 | 179.9° | 179.9° |
| C27 | C26 | C25 | C24 | 0.3° | 0.0° |
| C26 | C27 | C28 | H9 | 180.0° | 179.9° |
| C26 | C27 | C28 | C29 | 0.1° | 0.3° |
| C26 | C27 | C28 | H10 | 179.9° | 180.0° |
| C25 | C24 | C18 | C29 | 179.6° | 179.7° |
| C25 | C24 | C29 | C28 | 0.4° | 0.6° |
| C25 | C24 | C18 | C19 | 118.5° | 132.5° |
| C25 | C24 | C18 | N17 | 60.3° | 47.6° |
| C24 | C25 | C26 | H8 | 179.7° | 180.0° |
| C25 | C24 | C29 | H11 | 179.6° | 179.7° |
| C27 | C28 | C29 | C24 | 0.3° | 0.6° |
| C27 | C28 | C29 | H10 | 180.0° | 179.6° |
| C28 | C27 | C26 | H8 | 179.9° | 180.0° |
| C27 | C28 | C29 | H11 | 179.7° | 179.7° |
| F13 | C11 | C12 | C10 | 180.0° | 179.5° |
| F13 | C11 | C12 | C7 | 180.0° | 180.0° |
| F13 | C11 | C10 | N14 | 0.2° | 0.3° |
| F13 | C11 | C10 | C9 | 180.0° | 179.7° |
| F13 | C11 | C12 | H5 | 0.0° | 0.5° |
| C18 | C24 | C29 | C28 | 180.0° | 179.7° |
| C24 | C18 | C19 | S21 | 0.8° | 0.1° |
| C24 | C18 | C19 | N17 | 178.8° | 179.9° |
| C24 | C18 | C19 | C20 | 179.6° | 180.0° |
| C24 | C18 | N17 | N16 | 179.7° | 180.0° |
| C18 | C24 | C29 | H11 | 0.0° | 0.1° |
| C24 | C29 | C28 | H11 | 180.0° | 179.7° |
| C29 | C24 | C18 | C19 | 61.9° | 47.7° |
| C29 | C24 | C18 | N17 | 119.3° | 132.2° |
| C24 | C29 | C28 | H10 | 179.7° | 179.8° |
| C29 | C28 | C27 | H9 | 179.9° | 179.8° |
| S21 | C19 | C18 | C20 | 179.6° | 179.9° |
| S21 | C19 | C18 | N17 | 179.7° | 180.0° |
| C19 | S21 | C22 | C23 | 0.0° | 0.3° |
| S21 | C19 | C20 | C23 | 0.0° | 0.2° |
| S21 | C19 | C20 | C15 | 179.9° | 179.8° |
| C19 | S21 | C22 | H6 | 180.0° | 179.9° |
| C22 | S21 | C19 | C18 | 179.7° | 179.9° |
| C22 | S21 | C19 | C20 | 0.0° | 0.2° |
| S21 | C22 | C23 | H6 | 180.0° | 179.8° |
| S21 | C22 | C23 | C20 | 0.0° | 0.2° |
| S21 | C22 | C23 | H7 | 180.0° | 179.8° |
| C19 | C18 | N17 | N16 | 0.9° | 0.2° |
| C18 | C19 | C20 | C23 | 179.7° | 179.9° |
| C18 | C19 | C20 | C15 | 0.4° | 0.1° |
| N17 | C18 | C19 | C20 | 0.7° | 0.1° |
| C18 | N17 | N16 | C15 | 0.8° | 0.0° |
| C19 | C20 | C23 | C22 | 0.0° | 0.0° |
| C19 | C20 | C23 | C15 | 179.8° | 180.0° |
| C19 | C20 | C15 | N16 | 0.3° | 0.3° |
| C19 | C20 | C15 | N14 | 179.9° | 180.0° |
| C19 | C20 | C23 | H7 | 180.0° | 180.0° |
| C22 | C23 | C20 | H7 | 180.0° | 179.9° |
| C22 | C23 | C20 | C15 | 179.9° | 180.0° |
| C11 | C12 | C7 | H5 | 180.0° | 179.5° |
| C12 | C11 | C10 | N14 | 179.9° | 179.8° |
| C12 | C11 | C10 | C9 | 0.1° | 0.2° |
| C11 | C12 | C7 | C3 | 179.9° | 179.8° |
| C11 | C12 | C7 | C8 | 0.1° | 0.5° |
| C10 | C11 | C12 | C7 | 0.0° | 0.5° |
| C11 | C10 | N14 | C15 | 66.1° | 160.2° |
| C11 | C10 | N14 | C9 | 179.8° | 180.0° |
| C11 | C10 | C9 | C8 | 0.0° | 0.0° |
| C11 | C10 | C9 | H4 | 179.9° | 180.0° |
| C10 | C11 | C12 | H5 | 180.0° | 180.0° |
| C11 | C10 | N14 | H19 | 114.0° | 19.8° |
| C12 | C7 | C3 | C4 | 87.1° | 90.3° |
| C12 | C7 | C3 | C8 | 179.8° | 179.7° |
| C12 | C7 | C8 | C9 | 0.1° | 0.3° |
| C12 | C7 | C3 | H1 | 152.9° | 29.7° |
| C12 | C7 | C3 | H2 | 32.8° | 149.7° |
| C12 | C7 | C8 | H3 | 179.9° | 179.8° |
| N17 | N16 | C15 | C20 | 0.4° | 0.3° |
| N17 | N16 | C15 | N14 | 179.9° | 180.0° |
| C23 | C20 | C15 | N16 | 179.9° | 179.8° |
| C23 | C20 | C15 | N14 | 0.3° | 0.1° |
| C20 | C23 | C22 | H6 | 180.0° | 180.0° |
| C20 | C15 | N16 | N14 | 179.6° | 179.7° |
| C20 | C15 | N14 | C10 | 166.8° | 174.2° |
| C15 | C20 | C23 | H7 | 0.1° | 0.1° |
| C20 | C15 | N14 | H19 | 13.2° | 5.8° |
| N5 | C4 | C3 | O6 | 179.7° | 179.9° |
| N5 | C4 | C3 | C7 | 127.7° | 180.0° |
| N5 | C4 | C3 | H1 | 112.4° | 60.1° |
| N5 | C4 | C3 | H2 | 7.8° | 60.0° |
| C4 | N5 | H20 | H21 | 180.0° | 179.9° |
| N16 | C15 | N14 | C10 | 13.6° | 6.1° |
| N16 | C15 | N14 | H19 | 166.4° | 173.9° |
| C15 | N14 | C10 | H19 | 180.0° | 180.0° |
| C15 | N14 | C10 | C9 | 114.1° | 19.8° |
| N14 | C10 | C9 | C8 | 179.8° | 180.0° |
| N14 | C10 | C9 | H4 | 0.1° | 0.0° |
| C10 | C9 | C8 | C7 | 0.0° | 0.0° |
| C10 | C9 | C8 | H4 | 180.0° | 179.9° |
| C10 | C9 | C8 | H3 | 180.0° | 180.0° |
| C9 | C10 | N14 | H19 | 65.8° | 160.2° |
| C4 | C3 | C7 | H1 | 119.9° | 120.0° |
| C4 | C3 | C7 | H2 | 119.9° | 120.0° |
| C4 | C3 | C7 | C8 | 92.7° | 90.0° |
| C4 | C3 | H1 | H2 | 120.2° | 120.1° |
| C3 | C4 | N5 | H20 | 179.7° | 0.1° |
| C3 | C4 | N5 | H21 | 0.3° | 180.0° |
| O6 | C4 | C3 | C7 | 52.6° | 0.0° |
| O6 | C4 | C3 | H1 | 67.3° | 120.0° |
| O6 | C4 | C3 | H2 | 172.5° | 119.9° |
| O6 | C4 | N5 | H20 | 0.0° | 180.0° |
| O6 | C4 | N5 | H21 | 180.0° | 0.1° |
| C3 | C7 | C8 | C9 | 179.9° | 180.0° |
| C7 | C3 | H1 | H2 | 120.2° | 120.0° |
| C3 | C7 | C8 | H3 | 0.1° | 0.0° |
| C3 | C7 | C12 | H5 | 0.1° | 0.3° |
| C7 | C8 | C9 | H3 | 180.0° | 180.0° |
| C8 | C7 | C3 | H1 | 27.3° | 150.0° |
| C8 | C7 | C3 | H2 | 147.4° | 30.0° |
| C7 | C8 | C9 | H4 | 180.0° | 180.0° |
| C8 | C7 | C12 | H5 | 179.9° | 180.0° |
| H3 | C8 | C9 | H4 | 0.0° | 0.0° |
| H6 | C22 | C23 | H7 | 0.0° | 0.0° |
| H8 | C26 | C27 | H9 | 0.1° | 0.1° |
| H9 | C27 | C28 | H10 | 0.1° | 0.1° |
| H10 | C28 | C29 | H11 | 0.3° | 0.0° |
| H12 | C31 | C32 | H14 | 175.5° | 55.0° |
| H12 | C31 | C32 | H15 | 55.6° | 65.0° |
| H13 | C31 | C32 | H14 | 64.2° | 65.0° |
| H13 | C31 | C32 | H15 | 175.9° | 175.0° |
| H16 | C34 | H17 | H18 | 120.0° | 120.0° |
