1SW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F37 | C36 | sing | 1.40Å | 1.40Å | |
| F38 | C36 | sing | 1.40Å | 1.40Å | |
| C36 | F39 | sing | 1.40Å | 1.39Å | |
| C36 | C34 | sing | 1.51Å | 1.51Å | |
| C33 | C34 | doub | 1.38Å | 1.40Å | Aromatic |
| C33 | C32 | sing | 1.38Å | 1.39Å | Aromatic |
| C34 | C35 | sing | 1.38Å | 1.39Å | Aromatic |
| C32 | C31 | doub | 1.38Å | 1.39Å | Aromatic |
| C35 | C30 | doub | 1.39Å | 1.40Å | Aromatic |
| C31 | C30 | sing | 1.39Å | 1.40Å | Aromatic |
| C30 | N29 | sing | 1.40Å | 1.41Å | |
| N29 | C27 | sing | 1.35Å | 1.36Å | |
| O28 | C27 | doub | 1.22Å | 1.22Å | |
| C27 | N26 | sing | 1.35Å | 1.35Å | |
| N26 | C25 | sing | 1.40Å | 1.41Å | |
| C24 | C25 | doub | 1.39Å | 1.40Å | Aromatic |
| C24 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C25 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| O6 | C5 | sing | 1.36Å | 1.36Å | |
| O6 | C7 | sing | 1.36Å | 1.36Å | |
| C5 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.37Å | 1.38Å | Aromatic |
| C7 | C21 | sing | 1.40Å | 1.40Å | Aromatic |
| C2 | F1 | sing | 1.35Å | 1.35Å | |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.41Å | 1.42Å | Aromatic |
| C21 | C22 | sing | 1.43Å | 1.43Å | |
| C21 | C20 | doub | 1.41Å | 1.40Å | Aromatic |
| C22 | N23 | trip | 1.14Å | 1.13Å | |
| C10 | C20 | sing | 1.40Å | 1.39Å | Aromatic |
| C10 | N11 | sing | 1.35Å | 1.36Å | Aromatic |
| C20 | S19 | sing | 1.76Å | 1.74Å | Aromatic |
| N11 | C12 | doub | 1.29Å | 1.29Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| S19 | C12 | sing | 1.76Å | 1.76Å | Aromatic |
| C12 | N13 | sing | 1.39Å | 1.40Å | |
| O15 | C14 | doub | 1.21Å | 1.20Å | |
| N13 | C14 | sing | 1.35Å | 1.36Å | |
| C18 | C17 | sing | 1.53Å | 1.53Å | |
| C18 | C16 | sing | 1.53Å | 1.52Å | |
| C14 | C16 | sing | 1.51Å | 1.52Å | |
| C17 | C16 | sing | 1.53Å | 1.53Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.08Å | 1.08Å | |
| N13 | H5 | sing | 0.97Å | 1.00Å | |
| C16 | H6 | sing | 1.09Å | 1.10Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C18 | H9 | sing | 1.09Å | 1.10Å | |
| C18 | H10 | sing | 1.09Å | 1.10Å | |
| C24 | H11 | sing | 1.08Å | 1.08Å | |
| N26 | H12 | sing | 0.97Å | 1.00Å | |
| N29 | H13 | sing | 0.97Å | 1.00Å | |
| C31 | H14 | sing | 1.08Å | 1.08Å | |
| C32 | H15 | sing | 1.08Å | 1.08Å | |
| C33 | H16 | sing | 1.08Å | 1.08Å | |
| C35 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F37 | C36 | F38 | 111.2° | 109.4° |
| F37 | C36 | F39 | 109.4° | 109.4° |
| F37 | C36 | C34 | 110.0° | 109.5° |
| F38 | C36 | F39 | 106.9° | 109.5° |
| F38 | C36 | C34 | 109.9° | 109.5° |
| F39 | C36 | C34 | 109.4° | 109.5° |
| C36 | C34 | C33 | 120.1° | 120.0° |
| C36 | C34 | C35 | 119.4° | 120.0° |
| C34 | C33 | C32 | 120.4° | 120.2° |
| C33 | C34 | C35 | 120.5° | 120.1° |
| C34 | C33 | H16 | 119.8° | 120.0° |
| C33 | C32 | C31 | 118.9° | 120.0° |
| C33 | C32 | H15 | 120.5° | 120.0° |
| C32 | C33 | H16 | 119.8° | 119.9° |
| C34 | C35 | C30 | 119.7° | 119.9° |
| C34 | C35 | H17 | 120.1° | 120.0° |
| C32 | C31 | C30 | 121.4° | 119.9° |
| C32 | C31 | H14 | 119.3° | 120.0° |
| C31 | C32 | H15 | 120.6° | 120.0° |
| C35 | C30 | C31 | 119.1° | 119.8° |
| C35 | C30 | N29 | 123.7° | 120.1° |
| C30 | C35 | H17 | 120.1° | 120.0° |
| C31 | C30 | N29 | 117.2° | 120.1° |
| C30 | C31 | H14 | 119.3° | 120.0° |
| C30 | N29 | C27 | 129.4° | 120.0° |
| C30 | N29 | H13 | 115.3° | 120.0° |
| N29 | C27 | O28 | 122.5° | 120.0° |
| N29 | C27 | N26 | 116.0° | 120.0° |
| C27 | N29 | H13 | 115.3° | 120.0° |
| O28 | C27 | N26 | 121.5° | 120.0° |
| C27 | N26 | C25 | 128.6° | 120.0° |
| C27 | N26 | H12 | 115.7° | 120.0° |
| N26 | C25 | C24 | 123.8° | 120.1° |
| N26 | C25 | C2 | 117.2° | 120.0° |
| C25 | N26 | H12 | 115.7° | 120.0° |
| C25 | C24 | C5 | 120.5° | 119.9° |
| C24 | C25 | C2 | 118.9° | 119.9° |
| C25 | C24 | H11 | 119.8° | 120.0° |
| C24 | C5 | O6 | 119.2° | 120.0° |
| C24 | C5 | C4 | 120.0° | 120.0° |
| C5 | C24 | H11 | 119.8° | 120.1° |
| C25 | C2 | F1 | 118.4° | 120.0° |
| C25 | C2 | C3 | 120.6° | 120.0° |
| C5 | O6 | C7 | 126.6° | 118.0° |
| O6 | C5 | C4 | 120.8° | 120.0° |
| O6 | C7 | C8 | 124.0° | 120.2° |
| O6 | C7 | C21 | 117.8° | 120.2° |
| C5 | C4 | C3 | 119.4° | 120.1° |
| C5 | C4 | H2 | 120.3° | 119.9° |
| C7 | C8 | C9 | 120.6° | 120.7° |
| C8 | C7 | C21 | 118.2° | 119.7° |
| C7 | C8 | H3 | 119.7° | 119.6° |
| C8 | C9 | C10 | 122.2° | 120.9° |
| C9 | C8 | H3 | 119.7° | 119.6° |
| C8 | C9 | H4 | 118.9° | 119.5° |
| C7 | C21 | C22 | 120.0° | 120.1° |
| C7 | C21 | C20 | 120.7° | 119.8° |
| F1 | C2 | C3 | 121.0° | 120.1° |
| C2 | C3 | C4 | 120.6° | 120.2° |
| C2 | C3 | H1 | 119.7° | 120.0° |
| C9 | C10 | C20 | 116.6° | 118.6° |
| C9 | C10 | N11 | 130.4° | 128.6° |
| C10 | C9 | H4 | 118.9° | 119.6° |
| C22 | C21 | C20 | 119.3° | 120.1° |
| C21 | C22 | N23 | 176.3° | 179.9° |
| C21 | C20 | C10 | 121.6° | 120.4° |
| C21 | C20 | S19 | 130.8° | 131.2° |
| C20 | C10 | N11 | 113.0° | 112.8° |
| C10 | C20 | S19 | 107.5° | 108.5° |
| C10 | N11 | C12 | 119.1° | 117.9° |
| C20 | S19 | C12 | 92.7° | 90.4° |
| N11 | C12 | S19 | 107.6° | 110.3° |
| N11 | C12 | N13 | 126.5° | 124.8° |
| C4 | C3 | H1 | 119.7° | 119.9° |
| C3 | C4 | H2 | 120.3° | 120.0° |
| S19 | C12 | N13 | 125.5° | 124.8° |
| C12 | N13 | C14 | 125.9° | 120.0° |
| C12 | N13 | H5 | 117.1° | 120.0° |
| O15 | C14 | N13 | 120.2° | 120.0° |
| O15 | C14 | C16 | 116.8° | 120.0° |
| N13 | C14 | C16 | 123.0° | 120.0° |
| C14 | N13 | H5 | 117.1° | 120.0° |
| C17 | C18 | C16 | 60.1° | 60.0° |
| C18 | C17 | C16 | 59.7° | 60.0° |
| C18 | C17 | H7 | 120.0° | 117.5° |
| C18 | C17 | H8 | 120.1° | 117.5° |
| C17 | C18 | H9 | 120.0° | 117.5° |
| C17 | C18 | H10 | 120.0° | 117.5° |
| C18 | C16 | C14 | 125.3° | 117.5° |
| C18 | C16 | C17 | 60.2° | 60.0° |
| C18 | C16 | H6 | 113.7° | 117.5° |
| C16 | C18 | H9 | 120.0° | 117.5° |
| C16 | C18 | H10 | 120.0° | 117.5° |
| C14 | C16 | C17 | 119.6° | 117.5° |
| C14 | C16 | H6 | 113.8° | 115.6° |
| C17 | C16 | H6 | 113.6° | 117.5° |
| C16 | C17 | H7 | 120.1° | 117.5° |
| C16 | C17 | H8 | 120.1° | 117.5° |
| H7 | C17 | H8 | 109.4° | 115.6° |
| H9 | C18 | H10 | 109.5° | 115.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F37 | C36 | F38 | F39 | 119.3° | 120.0° |
| F37 | C36 | F38 | C34 | 122.1° | 120.0° |
| F37 | C36 | F39 | C34 | 120.5° | 120.0° |
| F37 | C36 | C34 | C33 | 13.6° | 120.0° |
| F37 | C36 | C34 | C35 | 166.7° | 59.8° |
| F38 | C36 | F39 | C34 | 119.0° | 120.1° |
| F38 | C36 | C34 | C33 | 109.1° | 120.0° |
| F38 | C36 | C34 | C35 | 70.6° | 60.2° |
| F39 | C36 | C34 | C33 | 133.8° | 0.1° |
| F39 | C36 | C34 | C35 | 46.5° | 179.7° |
| C36 | C34 | C33 | C35 | 179.7° | 179.8° |
| C36 | C34 | C33 | C32 | 179.7° | 180.0° |
| C36 | C34 | C35 | C30 | 180.0° | 179.7° |
| C36 | C34 | C33 | H16 | 0.3° | 0.2° |
| C36 | C34 | C35 | H17 | 0.0° | 0.2° |
| C34 | C33 | C32 | H16 | 180.0° | 179.8° |
| C34 | C33 | C32 | C31 | 0.1° | 0.1° |
| C33 | C34 | C35 | C30 | 0.3° | 0.5° |
| C34 | C33 | C32 | H15 | 179.8° | 180.0° |
| C33 | C34 | C35 | H17 | 179.7° | 180.0° |
| C32 | C33 | C34 | C35 | 0.0° | 0.2° |
| C33 | C32 | C31 | H15 | 180.0° | 180.0° |
| C33 | C32 | C31 | C30 | 0.1° | 0.1° |
| C33 | C32 | C31 | H14 | 179.9° | 180.0° |
| C34 | C35 | C30 | H17 | 180.0° | 179.4° |
| C34 | C35 | C30 | C31 | 0.5° | 0.6° |
| C34 | C35 | C30 | N29 | 179.5° | 179.8° |
| C35 | C34 | C33 | H16 | 180.0° | 180.0° |
| C32 | C31 | C30 | C35 | 0.4° | 0.3° |
| C32 | C31 | C30 | H14 | 180.0° | 180.0° |
| C32 | C31 | C30 | N29 | 179.6° | 180.0° |
| C31 | C32 | C33 | H16 | 179.8° | 179.7° |
| C35 | C30 | C31 | N29 | 180.0° | 179.7° |
| C35 | C30 | N29 | C27 | 20.3° | 36.1° |
| C35 | C30 | N29 | H13 | 159.6° | 144.0° |
| C35 | C30 | C31 | H14 | 179.6° | 179.7° |
| C31 | C30 | N29 | C27 | 159.6° | 144.2° |
| C31 | C30 | N29 | H13 | 20.4° | 35.7° |
| C30 | C31 | C32 | H15 | 179.9° | 180.0° |
| C31 | C30 | C35 | H17 | 179.5° | 180.0° |
| C30 | N29 | C27 | H13 | 180.0° | 179.9° |
| C30 | N29 | C27 | O28 | 1.2° | 5.2° |
| C30 | N29 | C27 | N26 | 178.8° | 174.9° |
| N29 | C30 | C31 | H14 | 0.4° | 0.0° |
| N29 | C30 | C35 | H17 | 0.5° | 0.3° |
| N29 | C27 | O28 | N26 | 180.0° | 179.9° |
| N29 | C27 | N26 | C25 | 179.3° | 174.4° |
| N29 | C27 | N26 | H12 | 0.7° | 5.6° |
| O28 | C27 | N26 | C25 | 0.8° | 5.7° |
| O28 | C27 | N26 | H12 | 179.2° | 174.3° |
| O28 | C27 | N29 | H13 | 178.8° | 174.9° |
| C27 | N26 | C25 | H12 | 180.0° | 180.0° |
| C27 | N26 | C25 | C24 | 52.0° | 18.8° |
| C27 | N26 | C25 | C2 | 130.5° | 160.7° |
| N26 | C27 | N29 | H13 | 1.2° | 5.0° |
| N26 | C25 | C24 | C2 | 177.5° | 179.5° |
| N26 | C25 | C24 | C5 | 179.3° | 180.0° |
| N26 | C25 | C2 | F1 | 1.8° | 0.3° |
| N26 | C25 | C2 | C3 | 178.9° | 179.9° |
| N26 | C25 | C24 | H11 | 0.6° | 0.5° |
| C25 | C24 | C5 | H11 | 180.0° | 179.5° |
| C25 | C24 | C5 | O6 | 179.9° | 179.7° |
| C25 | C24 | C5 | C4 | 1.8° | 0.2° |
| C24 | C25 | C2 | F1 | 179.5° | 179.8° |
| C24 | C25 | C2 | C3 | 1.2° | 0.6° |
| C24 | C25 | N26 | H12 | 128.0° | 161.2° |
| C5 | C24 | C25 | C2 | 1.8° | 0.6° |
| C24 | C5 | O6 | C4 | 178.1° | 179.9° |
| C24 | C5 | O6 | C7 | 137.4° | 73.8° |
| C24 | C5 | C4 | C3 | 1.1° | 0.1° |
| C24 | C5 | C4 | H2 | 178.9° | 180.0° |
| C25 | C2 | F1 | C3 | 179.3° | 179.6° |
| C25 | C2 | C3 | C4 | 0.6° | 0.3° |
| C25 | C2 | C3 | H1 | 179.4° | 179.7° |
| C2 | C25 | C24 | H11 | 178.1° | 179.9° |
| C2 | C25 | N26 | H12 | 49.6° | 19.3° |
| C5 | O6 | C7 | C8 | 29.0° | 5.7° |
| C5 | O6 | C7 | C21 | 153.1° | 174.5° |
| O6 | C5 | C4 | C3 | 179.2° | 180.0° |
| O6 | C5 | C4 | H2 | 0.8° | 0.1° |
| O6 | C5 | C24 | H11 | 0.1° | 0.2° |
| C7 | O6 | C5 | C4 | 44.5° | 106.3° |
| O6 | C7 | C8 | C21 | 177.9° | 179.8° |
| O6 | C7 | C8 | C9 | 178.6° | 180.0° |
| O6 | C7 | C21 | C22 | 1.8° | 0.0° |
| O6 | C7 | C21 | C20 | 179.3° | 179.8° |
| O6 | C7 | C8 | H3 | 1.4° | 0.0° |
| C5 | C4 | C3 | C2 | 0.5° | 0.1° |
| C5 | C4 | C3 | H2 | 180.0° | 179.9° |
| C5 | C4 | C3 | H1 | 179.5° | 179.9° |
| C4 | C5 | C24 | H11 | 178.2° | 179.7° |
| C7 | C8 | C9 | H3 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.3° | 0.1° |
| C8 | C7 | C21 | C22 | 179.8° | 179.7° |
| C8 | C7 | C21 | C20 | 1.3° | 0.5° |
| C7 | C8 | C9 | H4 | 179.8° | 179.9° |
| C9 | C8 | C7 | C21 | 0.7° | 0.2° |
| C8 | C9 | C10 | H4 | 180.0° | 179.8° |
| C8 | C9 | C10 | C20 | 0.6° | 0.1° |
| C8 | C9 | C10 | N11 | 179.3° | 180.0° |
| C7 | C21 | C22 | C20 | 178.9° | 179.8° |
| C7 | C21 | C22 | N23 | 177.0° | 157.2° |
| C7 | C21 | C20 | C10 | 0.9° | 0.5° |
| C7 | C21 | C20 | S19 | 179.0° | 179.8° |
| C21 | C7 | C8 | H3 | 179.3° | 179.8° |
| F1 | C2 | C3 | C4 | 179.9° | 179.9° |
| F1 | C2 | C3 | H1 | 0.1° | 0.1° |
| C2 | C3 | C4 | H1 | 180.0° | 180.0° |
| C2 | C3 | C4 | H2 | 179.5° | 179.9° |
| C9 | C10 | C20 | C21 | 0.0° | 0.2° |
| C9 | C10 | C20 | N11 | 179.9° | 179.9° |
| C9 | C10 | C20 | S19 | 179.9° | 179.9° |
| C9 | C10 | N11 | C12 | 178.2° | 180.0° |
| C10 | C9 | C8 | H3 | 179.8° | 179.9° |
| C22 | C21 | C20 | C10 | 179.9° | 179.7° |
| C22 | C21 | C20 | S19 | 0.0° | 0.0° |
| C20 | C21 | C22 | N23 | 4.0° | 22.6° |
| C21 | C20 | C10 | S19 | 179.9° | 179.8° |
| C21 | C20 | C10 | N11 | 179.9° | 179.7° |
| C21 | C20 | S19 | C12 | 178.9° | 179.7° |
| C20 | C10 | N11 | C12 | 1.9° | 0.0° |
| C10 | C20 | S19 | C12 | 1.2° | 0.0° |
| C20 | C10 | C9 | H4 | 179.4° | 179.9° |
| N11 | C10 | C20 | S19 | 0.0° | 0.0° |
| C10 | N11 | C12 | S19 | 2.7° | 0.0° |
| C10 | N11 | C12 | N13 | 175.5° | 180.0° |
| N11 | C10 | C9 | H4 | 0.7° | 0.2° |
| C20 | S19 | C12 | N11 | 2.2° | 0.0° |
| C20 | S19 | C12 | N13 | 175.1° | 180.0° |
| N11 | C12 | S19 | N13 | 173.0° | 179.9° |
| N11 | C12 | N13 | C14 | 176.2° | 0.0° |
| N11 | C12 | N13 | H5 | 3.8° | 180.0° |
| S19 | C12 | N13 | C14 | 12.2° | 180.0° |
| S19 | C12 | N13 | H5 | 167.8° | 0.1° |
| C12 | N13 | C14 | O15 | 4.6° | 0.0° |
| C12 | N13 | C14 | H5 | 180.0° | 180.0° |
| C12 | N13 | C14 | C16 | 173.9° | 180.0° |
| O15 | C14 | N13 | C16 | 178.5° | 179.9° |
| O15 | C14 | C16 | C18 | 106.2° | 68.7° |
| O15 | C14 | C16 | C17 | 33.5° | 0.1° |
| O15 | C14 | N13 | H5 | 175.3° | 179.9° |
| O15 | C14 | C16 | H6 | 105.5° | 145.6° |
| N13 | C14 | C16 | C18 | 75.3° | 111.2° |
| N13 | C14 | C16 | C17 | 147.9° | 179.9° |
| N13 | C14 | C16 | H6 | 73.0° | 34.4° |
| C17 | C18 | C16 | H9 | 109.5° | 107.5° |
| C17 | C18 | C16 | H10 | 109.5° | 107.5° |
| C18 | C17 | C16 | C14 | 116.1° | 107.5° |
| C18 | C17 | C16 | H7 | 109.4° | 107.5° |
| C18 | C17 | C16 | H8 | 109.4° | 107.5° |
| C17 | C18 | C16 | H6 | 104.7° | 107.5° |
| C18 | C17 | H7 | H8 | 144.9° | 145.7° |
| C17 | C18 | H9 | H10 | 144.7° | 145.7° |
| C18 | C16 | C14 | H6 | 148.3° | 145.7° |
| C16 | C18 | H9 | H10 | 144.7° | 145.7° |
| C14 | C16 | C17 | H6 | 139.1° | 145.0° |
| C16 | C14 | N13 | H5 | 6.2° | 0.0° |
| C14 | C16 | C17 | H7 | 134.5° | 0.0° |
| C14 | C16 | C17 | H8 | 6.7° | 145.0° |
| C14 | C16 | C18 | H9 | 2.5° | 145.0° |
| C14 | C16 | C18 | H10 | 143.5° | 0.0° |
| C16 | C17 | H7 | H8 | 144.9° | 145.7° |
| H1 | C3 | C4 | H2 | 0.5° | 0.0° |
| H3 | C8 | C9 | H4 | 0.2° | 0.1° |
| H6 | C16 | C17 | H7 | 4.6° | 145.0° |
| H6 | C16 | C17 | H8 | 145.7° | 0.0° |
| H6 | C16 | C18 | H9 | 145.9° | 0.0° |
| H6 | C16 | C18 | H10 | 4.8° | 145.0° |
| H7 | C17 | C18 | H9 | 141.1° | 145.0° |
| H7 | C17 | C18 | H10 | 0.1° | 0.0° |
| H8 | C17 | C18 | H9 | 0.1° | 0.0° |
| H8 | C17 | C18 | H10 | 141.1° | 145.0° |
| H14 | C31 | C32 | H15 | 0.0° | 0.0° |
| H15 | C32 | C33 | H16 | 0.2° | 0.3° |
