A1IYR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F3 | C2 | sing | 1.40Å | 1.37Å | |
| O4 | C2 | sing | 1.43Å | 1.41Å | |
| O4 | C5 | sing | 1.36Å | 1.38Å | |
| C2 | F1 | sing | 1.40Å | 1.35Å | |
| C5 | C6 | doub | 1.39Å | 1.38Å | Aromatic |
| C5 | C32 | sing | 1.39Å | 1.38Å | Aromatic |
| C6 | N7 | sing | 1.32Å | 1.35Å | Aromatic |
| C32 | N31 | doub | 1.32Å | 1.36Å | Aromatic |
| N7 | C8 | doub | 1.32Å | 1.35Å | Aromatic |
| N31 | C8 | sing | 1.32Å | 1.35Å | Aromatic |
| C8 | N9 | sing | 1.39Å | 1.41Å | |
| N9 | C10 | sing | 1.46Å | 1.46Å | |
| C10 | C16 | sing | 1.54Å | 1.54Å | |
| C10 | C12 | sing | 1.55Å | 1.53Å | |
| O30 | C29 | doub | 1.22Å | 1.22Å | |
| C16 | C14 | sing | 1.54Å | 1.55Å | |
| C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
| C20 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
| N17 | C18 | sing | 1.39Å | 1.41Å | |
| N17 | C14 | sing | 1.46Å | 1.46Å | |
| C29 | C28 | sing | 1.40Å | 1.51Å | |
| C29 | N24 | sing | 1.35Å | 1.41Å | |
| C18 | N23 | doub | 1.32Å | 1.35Å | Aromatic |
| C12 | C13 | sing | 1.55Å | 1.54Å | |
| C28 | C27 | doub | 1.36Å | 1.33Å | |
| C14 | C13 | sing | 1.54Å | 1.54Å | |
| C21 | N24 | sing | 1.40Å | 1.44Å | |
| C21 | C22 | doub | 1.39Å | 1.38Å | Aromatic |
| N24 | C25 | sing | 1.36Å | 1.40Å | |
| N23 | C22 | sing | 1.32Å | 1.35Å | Aromatic |
| C27 | C26 | sing | 1.40Å | 1.44Å | |
| C25 | C26 | doub | 1.35Å | 1.34Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | 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 | |
| C19 | H10 | sing | 1.08Å | 1.08Å | |
| C20 | H11 | sing | 1.08Å | 1.08Å | |
| C22 | H12 | sing | 1.08Å | 1.08Å | |
| C27 | H13 | sing | 1.08Å | 1.08Å | |
| C32 | H14 | sing | 1.08Å | 1.08Å | |
| C6 | H15 | sing | 1.08Å | 1.08Å | |
| N9 | H16 | sing | 0.97Å | 1.00Å | |
| N17 | H17 | sing | 0.97Å | 1.00Å | |
| C25 | H18 | sing | 1.08Å | 1.08Å | |
| C26 | H19 | sing | 1.08Å | 1.08Å | |
| C28 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F3 | C2 | O4 | 104.8° | 109.5° |
| F3 | C2 | F1 | 105.7° | 109.4° |
| F3 | C2 | H1 | 113.4° | 109.5° |
| C2 | O4 | C5 | 109.9° | 117.0° |
| O4 | C2 | F1 | 105.7° | 109.5° |
| O4 | C2 | H1 | 112.7° | 109.5° |
| O4 | C5 | C6 | 122.6° | 120.8° |
| O4 | C5 | C32 | 120.7° | 120.8° |
| F1 | C2 | H1 | 113.7° | 109.5° |
| C6 | C5 | C32 | 116.6° | 118.4° |
| C5 | C6 | N7 | 120.4° | 119.1° |
| C5 | C6 | H15 | 119.8° | 120.5° |
| C5 | C32 | N31 | 123.8° | 119.1° |
| C5 | C32 | H14 | 118.1° | 120.4° |
| C6 | N7 | C8 | 120.2° | 120.8° |
| N7 | C6 | H15 | 119.8° | 120.4° |
| C32 | N31 | C8 | 116.4° | 120.8° |
| N31 | C32 | H14 | 118.1° | 120.4° |
| N7 | C8 | N31 | 122.5° | 121.7° |
| N7 | C8 | N9 | 113.9° | 119.2° |
| N31 | C8 | N9 | 123.6° | 119.1° |
| C8 | N9 | C10 | 119.2° | 120.0° |
| C8 | N9 | H16 | 107.0° | 120.0° |
| N9 | C10 | C16 | 105.9° | 110.5° |
| N9 | C10 | C12 | 116.9° | 110.5° |
| N9 | C10 | H2 | 110.7° | 110.6° |
| C10 | N9 | H16 | 107.0° | 120.0° |
| C16 | C10 | C12 | 103.8° | 104.2° |
| C10 | C16 | C14 | 104.2° | 106.6° |
| C16 | C10 | H2 | 109.5° | 110.5° |
| C10 | C16 | H8 | 110.8° | 110.1° |
| C10 | C16 | H9 | 110.8° | 110.0° |
| C10 | C12 | C13 | 101.9° | 102.8° |
| C12 | C10 | H2 | 109.6° | 110.4° |
| C10 | C12 | H3 | 111.4° | 110.7° |
| C10 | C12 | H4 | 111.3° | 110.7° |
| O30 | C29 | C28 | 119.7° | 120.0° |
| O30 | C29 | N24 | 124.5° | 120.0° |
| C16 | C14 | N17 | 107.8° | 110.1° |
| C16 | C14 | C13 | 106.2° | 106.6° |
| C16 | C14 | H7 | 110.8° | 110.0° |
| C14 | C16 | H8 | 110.8° | 110.0° |
| C14 | C16 | H9 | 110.8° | 110.0° |
| C20 | C19 | C18 | 118.9° | 119.1° |
| C19 | C20 | C21 | 118.9° | 118.5° |
| C20 | C19 | H10 | 120.6° | 120.5° |
| C19 | C20 | H11 | 120.6° | 120.7° |
| C19 | C18 | N17 | 115.0° | 119.6° |
| C19 | C18 | N23 | 122.1° | 120.7° |
| C18 | C19 | H10 | 120.6° | 120.4° |
| C20 | C21 | N24 | 122.5° | 120.4° |
| C20 | C21 | C22 | 119.0° | 119.2° |
| C21 | C20 | H11 | 120.6° | 120.8° |
| C18 | N17 | C14 | 118.0° | 120.0° |
| N17 | C18 | N23 | 123.0° | 119.6° |
| C18 | N17 | H17 | 107.3° | 120.0° |
| N17 | C14 | C13 | 108.8° | 110.0° |
| N17 | C14 | H7 | 112.1° | 110.1° |
| C14 | N17 | H17 | 107.3° | 120.1° |
| C28 | C29 | N24 | 115.9° | 120.0° |
| C29 | C28 | C27 | 119.9° | 119.4° |
| C29 | C28 | H20 | 120.0° | 120.3° |
| C29 | N24 | C21 | 119.0° | 119.6° |
| C29 | N24 | C25 | 121.7° | 120.8° |
| C18 | N23 | C22 | 118.2° | 121.7° |
| C12 | C13 | C14 | 106.1° | 104.2° |
| C13 | C12 | H3 | 111.3° | 110.8° |
| C13 | C12 | H4 | 111.4° | 110.8° |
| C12 | C13 | H5 | 110.3° | 110.5° |
| C12 | C13 | H6 | 110.3° | 110.5° |
| C28 | C27 | C26 | 120.8° | 119.2° |
| C28 | C27 | H13 | 119.6° | 120.4° |
| C27 | C28 | H20 | 120.0° | 120.3° |
| C14 | C13 | H5 | 110.3° | 110.4° |
| C14 | C13 | H6 | 110.3° | 110.6° |
| C13 | C14 | H7 | 110.9° | 110.0° |
| N24 | C21 | C22 | 118.5° | 120.4° |
| C21 | N24 | C25 | 119.1° | 119.6° |
| C21 | C22 | N23 | 123.0° | 120.7° |
| C21 | C22 | H12 | 118.5° | 119.7° |
| N24 | C25 | C26 | 120.7° | 120.7° |
| N24 | C25 | H18 | 119.6° | 119.7° |
| N23 | C22 | H12 | 118.5° | 119.6° |
| C27 | C26 | C25 | 120.9° | 120.0° |
| C26 | C27 | H13 | 119.6° | 120.4° |
| C27 | C26 | H19 | 119.5° | 120.0° |
| C26 | C25 | H18 | 119.7° | 119.7° |
| C25 | C26 | H19 | 119.5° | 120.1° |
| H3 | C12 | H4 | 109.4° | 110.8° |
| H5 | C13 | H6 | 109.5° | 110.5° |
| H8 | C16 | H9 | 109.5° | 110.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F3 | C2 | O4 | F1 | 111.5° | 119.9° |
| F3 | C2 | O4 | H1 | 123.7° | 120.0° |
| F3 | C2 | O4 | C5 | 160.0° | 60.0° |
| F3 | C2 | F1 | H1 | 125.0° | 120.0° |
| O4 | C2 | F1 | H1 | 124.2° | 120.0° |
| C2 | O4 | C5 | C6 | 81.4° | 179.9° |
| C2 | O4 | C5 | C32 | 100.3° | 0.2° |
| C5 | O4 | C2 | F1 | 88.6° | 60.0° |
| O4 | C5 | C6 | C32 | 178.4° | 179.8° |
| O4 | C5 | C6 | N7 | 179.1° | 180.0° |
| O4 | C5 | C32 | N31 | 177.0° | 180.0° |
| C5 | O4 | C2 | H1 | 36.3° | 180.0° |
| O4 | C5 | C32 | H14 | 3.0° | 0.1° |
| O4 | C5 | C6 | H15 | 0.9° | 0.1° |
| C5 | C6 | N7 | H15 | 180.0° | 179.9° |
| C6 | C5 | C32 | N31 | 1.4° | 0.2° |
| C5 | C6 | N7 | C8 | 3.3° | 0.1° |
| C6 | C5 | C32 | H14 | 178.6° | 179.7° |
| C32 | C5 | C6 | N7 | 0.8° | 0.2° |
| C5 | C32 | N31 | H14 | 180.0° | 179.9° |
| C5 | C32 | N31 | C8 | 0.9° | 0.0° |
| C32 | C5 | C6 | H15 | 179.2° | 179.8° |
| C6 | N7 | C8 | N31 | 3.9° | 0.3° |
| C6 | N7 | C8 | N9 | 177.4° | 180.0° |
| C32 | N31 | C8 | N7 | 1.7° | 0.3° |
| C32 | N31 | C8 | N9 | 179.7° | 180.0° |
| N7 | C8 | N31 | N9 | 178.5° | 179.7° |
| N7 | C8 | N9 | C10 | 170.9° | 180.0° |
| C8 | N7 | C6 | H15 | 176.7° | 180.0° |
| N7 | C8 | N9 | H16 | 67.7° | 0.0° |
| N31 | C8 | N9 | C10 | 10.5° | 0.3° |
| C8 | N31 | C32 | H14 | 179.1° | 180.0° |
| N31 | C8 | N9 | H16 | 111.0° | 179.7° |
| C8 | N9 | C10 | H16 | 121.4° | 180.0° |
| C8 | N9 | C10 | C16 | 152.4° | 155.0° |
| C8 | N9 | C10 | C12 | 92.6° | 90.2° |
| C8 | N9 | C10 | H2 | 33.8° | 32.3° |
| N9 | C10 | C16 | C12 | 123.6° | 118.7° |
| N9 | C10 | C16 | H2 | 119.4° | 122.7° |
| N9 | C10 | C12 | H2 | 126.9° | 122.6° |
| N9 | C10 | C16 | C14 | 159.4° | 142.3° |
| N9 | C10 | C12 | C13 | 158.7° | 156.7° |
| N9 | C10 | C12 | H3 | 82.6° | 85.0° |
| N9 | C10 | C12 | H4 | 39.9° | 38.3° |
| N9 | C10 | C16 | H8 | 40.2° | 23.0° |
| N9 | C10 | C16 | H9 | 81.4° | 98.4° |
| C16 | C10 | C12 | H2 | 117.0° | 118.7° |
| C10 | C16 | C14 | H8 | 119.2° | 119.3° |
| C10 | C16 | C14 | H9 | 119.1° | 119.3° |
| C10 | C16 | C14 | N17 | 101.7° | 119.3° |
| C16 | C10 | C12 | C13 | 42.6° | 38.0° |
| C10 | C16 | C14 | C13 | 14.8° | 0.0° |
| C16 | C10 | C12 | H3 | 161.3° | 156.3° |
| C16 | C10 | C12 | H4 | 76.2° | 80.4° |
| C10 | C16 | C14 | H7 | 135.3° | 119.3° |
| C10 | C16 | H8 | H9 | 122.4° | 121.4° |
| C16 | C10 | N9 | H16 | 86.2° | 25.0° |
| C12 | C10 | C16 | C14 | 35.8° | 23.6° |
| C10 | C12 | C13 | H3 | 118.8° | 118.3° |
| C10 | C12 | C13 | H4 | 118.8° | 118.3° |
| C10 | C12 | C13 | C14 | 33.2° | 38.0° |
| C10 | C12 | H3 | H4 | 123.5° | 123.3° |
| C10 | C12 | C13 | H5 | 86.3° | 80.7° |
| C10 | C12 | C13 | H6 | 152.7° | 156.7° |
| C12 | C10 | C16 | H8 | 83.4° | 95.7° |
| C12 | C10 | C16 | H9 | 154.9° | 142.9° |
| C12 | C10 | N9 | H16 | 28.8° | 89.8° |
| O30 | C29 | C28 | N24 | 179.4° | 179.9° |
| O30 | C29 | C28 | C27 | 178.5° | 179.9° |
| O30 | C29 | N24 | C21 | 5.3° | 0.2° |
| O30 | C29 | N24 | C25 | 178.7° | 179.7° |
| O30 | C29 | C28 | H20 | 1.5° | 0.1° |
| C16 | C14 | N17 | C18 | 96.3° | 156.4° |
| C16 | C14 | N17 | C13 | 114.7° | 117.2° |
| C16 | C14 | N17 | H7 | 122.2° | 121.4° |
| C16 | C14 | C13 | C12 | 11.5° | 23.6° |
| C16 | C14 | C13 | H7 | 120.4° | 119.2° |
| C14 | C16 | C10 | H2 | 81.2° | 95.0° |
| C16 | C14 | C13 | H5 | 108.0° | 95.1° |
| C16 | C14 | C13 | H6 | 131.0° | 142.4° |
| C14 | C16 | H8 | H9 | 122.4° | 121.4° |
| C16 | C14 | N17 | H17 | 142.5° | 23.7° |
| C20 | C19 | C18 | H10 | 180.0° | 179.7° |
| C19 | C20 | C21 | H11 | 180.0° | 180.0° |
| C20 | C19 | C18 | N17 | 178.5° | 180.0° |
| C20 | C19 | C18 | N23 | 0.4° | 0.1° |
| C19 | C20 | C21 | N24 | 178.1° | 180.0° |
| C19 | C20 | C21 | C22 | 0.2° | 0.0° |
| C18 | C19 | C20 | C21 | 0.1° | 0.0° |
| C19 | C18 | N17 | N23 | 178.9° | 180.0° |
| C19 | C18 | N17 | C14 | 177.5° | 0.0° |
| C19 | C18 | N23 | C22 | 0.8° | 0.1° |
| C18 | C19 | C20 | H11 | 179.8° | 180.0° |
| C19 | C18 | N17 | H17 | 61.3° | 179.9° |
| C20 | C21 | N24 | C29 | 99.7° | 68.1° |
| C20 | C21 | N24 | C22 | 178.0° | 180.0° |
| C20 | C21 | N24 | C25 | 76.4° | 112.5° |
| C20 | C21 | C22 | N23 | 0.5° | 0.1° |
| C21 | C20 | C19 | H10 | 179.9° | 179.7° |
| C20 | C21 | C22 | H12 | 179.4° | 180.0° |
| C18 | N17 | C14 | H17 | 121.2° | 180.0° |
| C18 | N17 | C14 | C13 | 149.0° | 86.5° |
| N17 | C18 | N23 | C22 | 178.0° | 179.9° |
| C18 | N17 | C14 | H7 | 25.9° | 34.9° |
| N17 | C18 | C19 | H10 | 1.5° | 0.3° |
| C14 | N17 | C18 | N23 | 3.6° | 180.0° |
| N17 | C14 | C13 | C12 | 127.3° | 142.9° |
| N17 | C14 | C13 | H7 | 123.8° | 121.4° |
| N17 | C14 | C13 | H5 | 7.8° | 24.3° |
| N17 | C14 | C13 | H6 | 113.3° | 98.3° |
| N17 | C14 | C16 | H8 | 139.1° | 121.4° |
| N17 | C14 | C16 | H9 | 17.5° | 0.0° |
| C29 | C28 | C27 | H20 | 180.0° | 179.9° |
| C28 | C29 | N24 | C21 | 175.3° | 179.7° |
| C28 | C29 | N24 | C25 | 0.6° | 0.2° |
| C29 | C28 | C27 | C26 | 0.9° | 0.1° |
| C29 | C28 | C27 | H13 | 179.1° | 179.7° |
| N24 | C29 | C28 | C27 | 0.9° | 0.1° |
| C29 | N24 | C21 | C25 | 176.1° | 179.5° |
| C29 | N24 | C21 | C22 | 82.4° | 111.9° |
| C29 | N24 | C25 | C26 | 0.3° | 0.5° |
| C29 | N24 | C25 | H18 | 179.7° | 179.5° |
| N24 | C29 | C28 | H20 | 179.1° | 180.0° |
| C18 | N23 | C22 | C21 | 0.8° | 0.1° |
| N23 | C18 | C19 | H10 | 179.6° | 179.8° |
| C18 | N23 | C22 | H12 | 179.1° | 180.0° |
| N23 | C18 | N17 | H17 | 117.6° | 0.0° |
| C12 | C13 | C14 | H5 | 119.4° | 118.7° |
| C12 | C13 | C14 | H6 | 119.5° | 118.8° |
| C13 | C12 | C10 | H2 | 74.4° | 80.7° |
| C13 | C12 | H3 | H4 | 123.6° | 123.4° |
| C12 | C13 | H5 | H6 | 121.6° | 122.6° |
| C12 | C13 | C14 | H7 | 109.0° | 95.6° |
| C28 | C27 | C26 | H13 | 180.0° | 179.7° |
| C28 | C27 | C26 | C25 | 0.6° | 0.3° |
| C28 | C27 | C26 | H19 | 179.4° | 179.8° |
| C14 | C13 | C12 | H3 | 152.0° | 156.2° |
| C14 | C13 | C12 | H4 | 85.6° | 80.4° |
| C14 | C13 | H5 | H6 | 121.6° | 122.6° |
| C13 | C14 | C16 | H8 | 104.4° | 119.3° |
| C13 | C14 | C16 | H9 | 133.9° | 119.3° |
| C13 | C14 | N17 | H17 | 27.8° | 93.5° |
| N24 | C21 | C22 | N23 | 178.6° | 179.9° |
| C21 | N24 | C25 | C26 | 175.6° | 180.0° |
| N24 | C21 | C20 | H11 | 1.9° | 0.0° |
| N24 | C21 | C22 | H12 | 1.4° | 0.0° |
| C21 | N24 | C25 | H18 | 4.4° | 0.0° |
| C22 | C21 | N24 | C25 | 101.6° | 67.6° |
| C21 | C22 | N23 | H12 | 180.0° | 179.9° |
| C22 | C21 | C20 | H11 | 179.8° | 180.0° |
| N24 | C25 | C26 | C27 | 0.3° | 0.6° |
| N24 | C25 | C26 | H18 | 180.0° | 180.0° |
| N24 | C25 | C26 | H19 | 179.7° | 179.5° |
| C27 | C26 | C25 | H19 | 180.0° | 180.0° |
| C27 | C26 | C25 | H18 | 179.7° | 179.4° |
| C26 | C27 | C28 | H20 | 179.1° | 180.0° |
| C25 | C26 | C27 | H13 | 179.4° | 180.0° |
| H2 | C10 | C12 | H3 | 44.4° | 37.6° |
| H2 | C10 | C12 | H4 | 166.8° | 161.0° |
| H2 | C10 | C16 | H8 | 159.6° | 145.7° |
| H2 | C10 | C16 | H9 | 37.9° | 24.3° |
| H2 | C10 | N9 | H16 | 155.2° | 147.6° |
| H3 | C12 | C13 | H5 | 32.5° | 37.6° |
| H3 | C12 | C13 | H6 | 88.6° | 85.0° |
| H4 | C12 | C13 | H5 | 155.0° | 161.0° |
| H4 | C12 | C13 | H6 | 33.9° | 38.4° |
| H5 | C13 | C14 | H7 | 131.6° | 145.7° |
| H6 | C13 | C14 | H7 | 10.5° | 23.2° |
| H7 | C14 | C16 | H8 | 16.1° | 0.0° |
| H7 | C14 | C16 | H9 | 105.5° | 121.5° |
| H7 | C14 | N17 | H17 | 95.3° | 145.1° |
| H10 | C19 | C20 | H11 | 0.1° | 0.3° |
| H13 | C27 | C26 | H19 | 0.6° | 0.1° |
| H13 | C27 | C28 | H20 | 0.9° | 0.3° |
| H18 | C25 | C26 | H19 | 0.3° | 0.5° |
