1SU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F36 | C27 | sing | 1.40Å | 1.36Å | |
| F37 | C27 | sing | 1.40Å | 1.36Å | |
| C27 | F38 | sing | 1.40Å | 1.36Å | |
| C27 | C13 | sing | 1.51Å | 1.49Å | |
| C4 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C26 | sing | 1.51Å | 1.50Å | |
| C26 | C22 | sing | 1.51Å | 1.49Å | |
| O33 | C22 | doub | 1.21Å | 1.22Å | |
| C22 | N30 | sing | 1.35Å | 1.37Å | |
| N30 | C15 | sing | 1.40Å | 1.41Å | |
| C10 | C15 | doub | 1.39Å | 1.38Å | Aromatic |
| C10 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | C18 | sing | 1.39Å | 1.37Å | Aromatic |
| O34 | C16 | sing | 1.36Å | 1.38Å | |
| O34 | C17 | sing | 1.36Å | 1.39Å | |
| C16 | C7 | doub | 1.39Å | 1.37Å | Aromatic |
| C6 | C17 | doub | 1.39Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.37Å | 1.38Å | Aromatic |
| C18 | F35 | sing | 1.35Å | 1.35Å | |
| C18 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C11 | sing | 1.40Å | 1.38Å | Aromatic |
| C5 | C14 | doub | 1.41Å | 1.38Å | Aromatic |
| C11 | C1 | sing | 1.43Å | 1.44Å | |
| C11 | C19 | doub | 1.41Å | 1.38Å | Aromatic |
| C14 | C19 | sing | 1.40Å | 1.39Å | Aromatic |
| C14 | N29 | sing | 1.35Å | 1.38Å | Aromatic |
| C1 | N28 | trip | 1.14Å | 1.17Å | |
| C19 | S39 | sing | 1.76Å | 1.71Å | Aromatic |
| N29 | C20 | doub | 1.29Å | 1.32Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | S39 | sing | 1.76Å | 1.72Å | Aromatic |
| C20 | N31 | sing | 1.39Å | 1.39Å | |
| N31 | C21 | sing | 1.35Å | 1.40Å | |
| O32 | C21 | doub | 1.21Å | 1.23Å | |
| C21 | C25 | sing | 1.51Å | 1.48Å | |
| C23 | C24 | sing | 1.53Å | 1.50Å | |
| C23 | C25 | sing | 1.53Å | 1.50Å | |
| C24 | C25 | sing | 1.53Å | 1.50Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C24 | H7 | sing | 1.09Å | 1.10Å | |
| C24 | H8 | sing | 1.09Å | 1.10Å | |
| C26 | H9 | sing | 1.09Å | 1.10Å | |
| C26 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.08Å | 1.08Å | |
| C3 | H12 | sing | 1.08Å | 1.08Å | |
| C9 | H13 | sing | 1.08Å | 1.08Å | |
| C23 | H14 | sing | 1.09Å | 1.10Å | |
| C23 | H15 | sing | 1.09Å | 1.10Å | |
| C25 | H16 | sing | 1.09Å | 1.10Å | |
| N30 | H17 | sing | 0.97Å | 1.00Å | |
| N31 | H18 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F36 | C27 | F37 | 106.6° | 109.5° |
| F36 | C27 | F38 | 108.4° | 109.5° |
| F36 | C27 | C13 | 112.2° | 109.5° |
| F37 | C27 | F38 | 102.2° | 109.5° |
| F37 | C27 | C13 | 115.8° | 109.4° |
| F38 | C27 | C13 | 111.0° | 109.5° |
| C27 | C13 | C4 | 122.5° | 120.0° |
| C27 | C13 | C9 | 117.7° | 120.0° |
| C13 | C4 | C2 | 120.8° | 120.0° |
| C4 | C13 | C9 | 119.8° | 120.0° |
| C13 | C4 | H1 | 119.6° | 120.0° |
| C4 | C2 | C3 | 118.9° | 120.0° |
| C2 | C4 | H1 | 119.6° | 120.0° |
| C4 | C2 | H11 | 120.5° | 120.0° |
| C13 | C9 | C12 | 120.1° | 120.0° |
| C13 | C9 | H13 | 119.9° | 120.0° |
| C2 | C3 | C12 | 120.7° | 120.0° |
| C3 | C2 | H11 | 120.6° | 120.0° |
| C2 | C3 | H12 | 119.6° | 120.0° |
| C9 | C12 | C3 | 119.8° | 120.0° |
| C9 | C12 | C26 | 118.1° | 120.0° |
| C12 | C9 | H13 | 120.0° | 120.0° |
| C3 | C12 | C26 | 122.1° | 120.0° |
| C12 | C3 | H12 | 119.7° | 120.0° |
| C12 | C26 | C22 | 119.4° | 109.5° |
| C12 | C26 | H9 | 106.9° | 109.5° |
| C12 | C26 | H10 | 106.9° | 109.4° |
| C26 | C22 | O33 | 122.6° | 120.0° |
| C26 | C22 | N30 | 110.7° | 120.0° |
| C22 | C26 | H9 | 107.0° | 109.5° |
| C22 | C26 | H10 | 107.0° | 109.4° |
| O33 | C22 | N30 | 126.7° | 120.0° |
| C22 | N30 | C15 | 123.4° | 120.0° |
| C22 | N30 | H17 | 118.3° | 120.0° |
| N30 | C15 | C10 | 123.7° | 120.0° |
| N30 | C15 | C18 | 117.3° | 120.1° |
| C15 | N30 | H17 | 118.3° | 120.0° |
| C15 | C10 | C16 | 119.7° | 119.9° |
| C10 | C15 | C18 | 119.0° | 119.9° |
| C15 | C10 | H6 | 120.2° | 120.0° |
| C10 | C16 | O34 | 118.4° | 120.0° |
| C10 | C16 | C7 | 121.2° | 120.0° |
| C16 | C10 | H6 | 120.1° | 120.0° |
| C15 | C18 | F35 | 117.4° | 120.0° |
| C15 | C18 | C8 | 121.2° | 120.0° |
| C16 | O34 | C17 | 126.4° | 118.0° |
| O34 | C16 | C7 | 120.4° | 120.0° |
| O34 | C17 | C6 | 124.4° | 120.2° |
| O34 | C17 | C11 | 114.2° | 120.2° |
| C16 | C7 | C8 | 119.1° | 120.1° |
| C16 | C7 | H4 | 120.4° | 119.9° |
| C17 | C6 | C5 | 121.1° | 120.8° |
| C6 | C17 | C11 | 121.3° | 119.6° |
| C17 | C6 | H3 | 119.4° | 119.6° |
| C6 | C5 | C14 | 118.8° | 120.9° |
| C6 | C5 | H2 | 120.6° | 119.5° |
| C5 | C6 | H3 | 119.4° | 119.7° |
| F35 | C18 | C8 | 121.4° | 120.0° |
| C18 | C8 | C7 | 119.8° | 120.1° |
| C18 | C8 | H5 | 120.1° | 119.9° |
| C17 | C11 | C1 | 122.6° | 120.1° |
| C17 | C11 | C19 | 116.8° | 119.8° |
| C5 | C14 | C19 | 118.6° | 118.5° |
| C5 | C14 | N29 | 125.9° | 128.7° |
| C14 | C5 | H2 | 120.6° | 119.5° |
| C1 | C11 | C19 | 120.6° | 120.1° |
| C11 | C1 | N28 | 176.8° | 180.0° |
| C11 | C19 | C14 | 123.3° | 120.4° |
| C11 | C19 | S39 | 128.0° | 131.2° |
| C19 | C14 | N29 | 115.6° | 112.8° |
| C14 | C19 | S39 | 108.6° | 108.5° |
| C14 | N29 | C20 | 110.8° | 118.0° |
| C19 | S39 | C20 | 90.9° | 90.4° |
| N29 | C20 | S39 | 114.1° | 110.3° |
| N29 | C20 | N31 | 125.8° | 124.8° |
| C8 | C7 | H4 | 120.5° | 119.9° |
| C7 | C8 | H5 | 120.1° | 120.0° |
| S39 | C20 | N31 | 120.1° | 124.8° |
| C20 | N31 | C21 | 125.0° | 120.0° |
| C20 | N31 | H18 | 117.5° | 120.0° |
| N31 | C21 | O32 | 129.3° | 120.0° |
| N31 | C21 | C25 | 113.7° | 120.0° |
| C21 | N31 | H18 | 117.5° | 120.0° |
| O32 | C21 | C25 | 117.0° | 120.0° |
| C21 | C25 | C23 | 118.4° | 117.4° |
| C21 | C25 | C24 | 119.3° | 117.5° |
| C21 | C25 | H16 | 116.1° | 115.5° |
| C24 | C23 | C25 | 60.0° | 60.0° |
| C23 | C24 | C25 | 60.0° | 60.0° |
| C23 | C24 | H7 | 120.0° | 117.4° |
| C23 | C24 | H8 | 120.0° | 117.6° |
| C24 | C23 | H14 | 120.0° | 117.5° |
| C24 | C23 | H15 | 120.0° | 117.6° |
| C23 | C25 | C24 | 59.9° | 60.0° |
| C25 | C23 | H14 | 120.0° | 117.4° |
| C25 | C23 | H15 | 120.0° | 117.5° |
| C23 | C25 | H16 | 115.7° | 117.6° |
| C25 | C24 | H7 | 120.0° | 117.5° |
| C25 | C24 | H8 | 120.0° | 117.5° |
| C24 | C25 | H16 | 115.7° | 117.5° |
| H7 | C24 | H8 | 109.5° | 115.5° |
| H9 | C26 | H10 | 109.5° | 109.5° |
| H14 | C23 | H15 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F36 | C27 | F37 | F38 | 113.6° | 120.1° |
| F36 | C27 | F37 | C13 | 125.6° | 120.0° |
| F36 | C27 | F38 | C13 | 123.6° | 120.0° |
| F36 | C27 | C13 | C4 | 34.2° | 120.0° |
| F36 | C27 | C13 | C9 | 145.4° | 60.0° |
| F37 | C27 | F38 | C13 | 124.1° | 119.9° |
| F37 | C27 | C13 | C4 | 88.5° | 120.0° |
| F37 | C27 | C13 | C9 | 91.9° | 60.0° |
| F38 | C27 | C13 | C4 | 155.6° | 0.0° |
| F38 | C27 | C13 | C9 | 24.0° | 180.0° |
| C27 | C13 | C4 | C9 | 179.5° | 180.0° |
| C27 | C13 | C4 | C2 | 179.4° | 180.0° |
| C27 | C13 | C9 | C12 | 179.8° | 180.0° |
| C27 | C13 | C4 | H1 | 0.6° | 0.3° |
| C27 | C13 | C9 | H13 | 0.2° | 0.0° |
| C13 | C4 | C2 | H1 | 180.0° | 179.7° |
| C13 | C4 | C2 | C3 | 0.2° | 0.0° |
| C4 | C13 | C9 | C12 | 0.2° | 0.0° |
| C13 | C4 | C2 | H11 | 179.8° | 180.0° |
| C4 | C13 | C9 | H13 | 179.8° | 180.0° |
| C2 | C4 | C13 | C9 | 0.1° | 0.0° |
| C4 | C2 | C3 | H11 | 180.0° | 180.0° |
| C4 | C2 | C3 | C12 | 0.9° | 0.0° |
| C4 | C2 | C3 | H12 | 179.1° | 179.9° |
| C13 | C9 | C12 | H13 | 180.0° | 180.0° |
| C13 | C9 | C12 | C3 | 0.9° | 0.0° |
| C13 | C9 | C12 | C26 | 178.8° | 180.0° |
| C9 | C13 | C4 | H1 | 179.9° | 179.7° |
| C2 | C3 | C12 | C9 | 1.3° | 0.0° |
| C2 | C3 | C12 | H12 | 180.0° | 179.9° |
| C2 | C3 | C12 | C26 | 179.1° | 179.9° |
| C3 | C2 | C4 | H1 | 179.8° | 179.7° |
| C9 | C12 | C3 | C26 | 177.8° | 180.0° |
| C9 | C12 | C26 | C22 | 93.9° | 90.1° |
| C9 | C12 | C26 | H9 | 144.7° | 149.9° |
| C9 | C12 | C26 | H10 | 27.5° | 29.9° |
| C9 | C12 | C3 | H12 | 178.7° | 179.9° |
| C3 | C12 | C26 | C22 | 88.3° | 90.0° |
| C3 | C12 | C26 | H9 | 33.1° | 30.0° |
| C3 | C12 | C26 | H10 | 150.3° | 150.1° |
| C12 | C3 | C2 | H11 | 179.1° | 180.0° |
| C3 | C12 | C9 | H13 | 179.1° | 180.0° |
| C12 | C26 | C22 | H9 | 121.4° | 120.1° |
| C12 | C26 | C22 | H10 | 121.4° | 120.0° |
| C12 | C26 | C22 | O33 | 41.7° | 0.0° |
| C12 | C26 | C22 | N30 | 139.9° | 180.0° |
| C12 | C26 | H9 | H10 | 115.5° | 120.0° |
| C26 | C12 | C3 | H12 | 1.0° | 0.1° |
| C26 | C12 | C9 | H13 | 1.2° | 0.1° |
| C26 | C22 | O33 | N30 | 178.1° | 180.0° |
| C26 | C22 | N30 | C15 | 147.3° | 176.1° |
| C22 | C26 | H9 | H10 | 115.5° | 120.0° |
| C26 | C22 | N30 | H17 | 32.7° | 3.9° |
| O33 | C22 | N30 | C15 | 31.0° | 3.9° |
| O33 | C22 | C26 | H9 | 163.1° | 120.1° |
| O33 | C22 | C26 | H10 | 79.7° | 120.0° |
| O33 | C22 | N30 | H17 | 149.0° | 176.1° |
| C22 | N30 | C15 | H17 | 180.0° | 180.0° |
| C22 | N30 | C15 | C10 | 54.9° | 34.2° |
| C22 | N30 | C15 | C18 | 126.3° | 145.0° |
| N30 | C22 | C26 | H9 | 18.5° | 59.9° |
| N30 | C22 | C26 | H10 | 98.7° | 60.0° |
| N30 | C15 | C10 | C18 | 178.8° | 179.2° |
| N30 | C15 | C10 | C16 | 179.8° | 180.0° |
| N30 | C15 | C18 | F35 | 0.8° | 0.8° |
| N30 | C15 | C18 | C8 | 179.5° | 179.8° |
| N30 | C15 | C10 | H6 | 0.2° | 0.7° |
| C15 | C10 | C16 | H6 | 180.0° | 179.3° |
| C15 | C10 | C16 | O34 | 178.8° | 179.5° |
| C15 | C10 | C16 | C7 | 1.1° | 0.4° |
| C10 | C15 | C18 | F35 | 179.7° | 179.9° |
| C10 | C15 | C18 | C8 | 0.7° | 0.5° |
| C10 | C15 | N30 | H17 | 125.1° | 145.7° |
| C16 | C10 | C15 | C18 | 1.1° | 0.7° |
| C10 | C16 | O34 | C7 | 177.7° | 180.0° |
| C10 | C16 | O34 | C17 | 129.6° | 112.9° |
| C10 | C16 | C7 | C8 | 0.8° | 0.1° |
| C10 | C16 | C7 | H4 | 179.2° | 179.8° |
| C15 | C18 | F35 | C8 | 179.7° | 179.4° |
| C15 | C18 | C8 | C7 | 0.3° | 0.0° |
| C15 | C18 | C8 | H5 | 179.7° | 179.9° |
| C18 | C15 | C10 | H6 | 178.9° | 180.0° |
| C18 | C15 | N30 | H17 | 53.7° | 35.0° |
| C16 | O34 | C17 | C6 | 26.1° | 5.9° |
| C16 | O34 | C17 | C11 | 155.6° | 174.1° |
| O34 | C16 | C7 | C8 | 178.4° | 179.9° |
| O34 | C16 | C7 | H4 | 1.6° | 0.3° |
| O34 | C16 | C10 | H6 | 1.2° | 0.2° |
| C17 | O34 | C16 | C7 | 52.7° | 67.1° |
| O34 | C17 | C6 | C11 | 178.2° | 180.0° |
| O34 | C17 | C6 | C5 | 178.7° | 180.0° |
| O34 | C17 | C11 | C1 | 1.2° | 0.0° |
| O34 | C17 | C11 | C19 | 179.3° | 180.0° |
| O34 | C17 | C6 | H3 | 1.4° | 0.0° |
| C16 | C7 | C8 | C18 | 0.4° | 0.3° |
| C16 | C7 | C8 | H4 | 180.0° | 179.7° |
| C16 | C7 | C8 | H5 | 179.6° | 179.7° |
| C7 | C16 | C10 | H6 | 178.9° | 179.7° |
| C17 | C6 | C5 | H3 | 180.0° | 180.0° |
| C17 | C6 | C5 | C14 | 0.1° | 0.1° |
| C6 | C17 | C11 | C1 | 179.6° | 180.0° |
| C6 | C17 | C11 | C19 | 0.9° | 0.0° |
| C17 | C6 | C5 | H2 | 179.9° | 179.7° |
| C5 | C6 | C17 | C11 | 0.5° | 0.0° |
| C6 | C5 | C14 | H2 | 180.0° | 179.7° |
| C6 | C5 | C14 | C19 | 0.3° | 0.1° |
| C6 | C5 | C14 | N29 | 179.7° | 179.7° |
| F35 | C18 | C8 | C7 | 179.9° | 179.4° |
| F35 | C18 | C8 | H5 | 0.0° | 0.6° |
| C18 | C8 | C7 | H5 | 180.0° | 179.9° |
| C18 | C8 | C7 | H4 | 179.7° | 180.0° |
| C17 | C11 | C1 | C19 | 179.5° | 180.0° |
| C17 | C11 | C19 | C14 | 0.8° | 0.0° |
| C17 | C11 | C1 | N28 | 120.6° | 146.1° |
| C17 | C11 | C19 | S39 | 179.4° | 180.0° |
| C11 | C17 | C6 | H3 | 179.6° | 180.0° |
| C5 | C14 | C19 | C11 | 0.2° | 0.0° |
| C5 | C14 | C19 | N29 | 180.0° | 179.8° |
| C5 | C14 | C19 | S39 | 180.0° | 180.0° |
| C5 | C14 | N29 | C20 | 179.9° | 179.9° |
| C14 | C5 | C6 | H3 | 179.9° | 179.9° |
| C1 | C11 | C19 | C14 | 179.7° | 180.0° |
| C1 | C11 | C19 | S39 | 0.1° | 0.1° |
| C11 | C19 | C14 | S39 | 179.8° | 180.0° |
| C11 | C19 | C14 | N29 | 179.8° | 179.8° |
| C19 | C11 | C1 | N28 | 59.8° | 34.0° |
| C11 | C19 | S39 | C20 | 179.7° | 179.9° |
| C19 | C14 | N29 | C20 | 0.1° | 0.2° |
| C14 | C19 | S39 | C20 | 0.1° | 0.1° |
| C19 | C14 | C5 | H2 | 179.7° | 179.7° |
| N29 | C14 | C19 | S39 | 0.0° | 0.2° |
| C14 | N29 | C20 | S39 | 0.2° | 0.1° |
| C14 | N29 | C20 | N31 | 180.0° | 179.9° |
| N29 | C14 | C5 | H2 | 0.3° | 0.1° |
| C19 | S39 | C20 | N29 | 0.2° | 0.0° |
| C19 | S39 | C20 | N31 | 180.0° | 180.0° |
| N29 | C20 | S39 | N31 | 179.8° | 180.0° |
| N29 | C20 | N31 | C21 | 176.7° | 0.0° |
| N29 | C20 | N31 | H18 | 3.3° | 180.0° |
| S39 | C20 | N31 | C21 | 3.5° | 180.0° |
| S39 | C20 | N31 | H18 | 176.5° | 0.0° |
| C20 | N31 | C21 | H18 | 180.0° | 180.0° |
| C20 | N31 | C21 | O32 | 15.2° | 0.1° |
| C20 | N31 | C21 | C25 | 165.0° | 180.0° |
| N31 | C21 | O32 | C25 | 179.7° | 179.9° |
| N31 | C21 | C25 | C23 | 122.0° | 111.4° |
| N31 | C21 | C25 | C24 | 52.5° | 180.0° |
| N31 | C21 | C25 | H16 | 93.5° | 34.3° |
| O32 | C21 | C25 | C23 | 57.8° | 68.7° |
| O32 | C21 | C25 | C24 | 127.3° | 0.1° |
| O32 | C21 | C25 | H16 | 86.7° | 145.6° |
| O32 | C21 | N31 | H18 | 164.8° | 179.9° |
| C21 | C25 | C24 | C23 | 107.7° | 107.4° |
| C21 | C25 | C23 | H16 | 144.6° | 145.0° |
| C21 | C25 | C24 | H16 | 146.1° | 145.0° |
| C21 | C25 | C24 | H7 | 1.8° | 0.0° |
| C21 | C25 | C24 | H8 | 142.8° | 145.0° |
| C21 | C25 | C23 | H14 | 141.2° | 145.0° |
| C21 | C25 | C23 | H15 | 0.2° | 0.0° |
| C25 | C21 | N31 | H18 | 15.0° | 0.0° |
| C24 | C23 | C25 | H14 | 109.5° | 107.5° |
| C24 | C23 | C25 | H15 | 109.5° | 107.5° |
| C23 | C24 | C25 | H7 | 109.5° | 107.4° |
| C23 | C24 | C25 | H8 | 109.5° | 107.6° |
| C23 | C24 | H7 | H8 | 144.7° | 145.7° |
| C24 | C23 | H14 | H15 | 144.7° | 145.8° |
| C24 | C23 | C25 | H16 | 106.1° | 107.5° |
| C25 | C23 | H14 | H15 | 144.7° | 145.7° |
| C25 | C24 | H7 | H8 | 144.7° | 145.7° |
| H1 | C4 | C2 | H11 | 0.2° | 0.3° |
| H2 | C5 | C6 | H3 | 0.2° | 0.3° |
| H4 | C7 | C8 | H5 | 0.4° | 0.1° |
| H7 | C24 | C23 | H14 | 141.0° | 145.0° |
| H7 | C24 | C23 | H15 | 0.0° | 0.0° |
| H7 | C24 | C25 | H16 | 144.4° | 145.0° |
| H8 | C24 | C23 | H14 | 0.0° | 0.0° |
| H8 | C24 | C23 | H15 | 141.1° | 145.0° |
| H8 | C24 | C25 | H16 | 3.4° | 0.0° |
| H11 | C2 | C3 | H12 | 0.9° | 0.1° |
| H14 | C23 | C25 | H16 | 3.4° | 0.0° |
| H15 | C23 | C25 | H16 | 144.5° | 145.0° |
