5W3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C34 | C33 | sing | 1.51Å | 1.51Å | |
| O1 | C12 | sing | 1.43Å | 1.44Å | |
| O35 | C33 | doub | 1.21Å | 1.24Å | |
| CL | C25 | sing | 1.74Å | 1.83Å | |
| C33 | N32 | sing | 1.35Å | 1.36Å | |
| C12 | C11 | sing | 1.53Å | 1.52Å | |
| N32 | C31 | sing | 1.46Å | 1.48Å | |
| C26 | C25 | sing | 1.40Å | 1.41Å | Aromatic |
| C26 | C27 | doub | 1.38Å | 1.41Å | Aromatic |
| C25 | N24 | doub | 1.31Å | 1.35Å | Aromatic |
| C30 | C31 | sing | 1.53Å | 1.54Å | |
| C30 | N29 | sing | 1.47Å | 1.47Å | |
| N29 | C27 | sing | 1.39Å | 1.37Å | |
| C11 | N11 | sing | 1.47Å | 1.47Å | |
| C27 | C23 | sing | 1.42Å | 1.51Å | Aromatic |
| N24 | N22 | sing | 1.40Å | 1.39Å | Aromatic |
| N11 | S8 | sing | 1.66Å | 1.63Å | |
| O9 | S8 | doub | 1.42Å | 1.43Å | |
| C23 | N22 | sing | 1.37Å | 1.35Å | Aromatic |
| C23 | N21 | doub | 1.33Å | 1.37Å | Aromatic |
| N22 | C1 | sing | 1.37Å | 1.33Å | Aromatic |
| S8 | C6 | sing | 1.76Å | 1.62Å | |
| S8 | O10 | doub | 1.42Å | 1.43Å | |
| C7 | C6 | doub | 1.38Å | 1.42Å | Aromatic |
| C7 | C2 | sing | 1.40Å | 1.42Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| N21 | C19 | sing | 1.33Å | 1.36Å | Aromatic |
| C1 | C2 | sing | 1.48Å | 1.51Å | |
| C1 | C19 | doub | 1.38Å | 1.49Å | Aromatic |
| C2 | C3 | doub | 1.40Å | 1.38Å | Aromatic |
| C18 | O17 | sing | 1.43Å | 1.43Å | |
| C19 | C20 | sing | 1.51Å | 1.50Å | |
| C5 | O17 | sing | 1.36Å | 1.39Å | |
| C5 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| N11 | H4 | sing | 0.97Å | 1.00Å | |
| C18 | H5 | sing | 1.09Å | 1.10Å | |
| C18 | H6 | sing | 1.09Å | 1.10Å | |
| C18 | H7 | sing | 1.09Å | 1.10Å | |
| C20 | H8 | sing | 1.09Å | 1.10Å | |
| C20 | H9 | sing | 1.09Å | 1.10Å | |
| C20 | H10 | sing | 1.09Å | 1.10Å | |
| C26 | H11 | sing | 1.08Å | 1.08Å | |
| N29 | H12 | sing | 0.97Å | 1.00Å | |
| C30 | H13 | sing | 1.09Å | 1.10Å | |
| C30 | H14 | sing | 1.09Å | 1.10Å | |
| C31 | H15 | sing | 1.09Å | 1.10Å | |
| C31 | H16 | sing | 1.09Å | 1.10Å | |
| N32 | H17 | sing | 0.97Å | 1.00Å | |
| C34 | H18 | sing | 1.09Å | 1.10Å | |
| C34 | H19 | sing | 1.09Å | 1.10Å | |
| C34 | H20 | sing | 1.09Å | 1.10Å | |
| C11 | H21 | sing | 1.09Å | 1.10Å | |
| C11 | H22 | sing | 1.09Å | 1.10Å | |
| C12 | H23 | sing | 1.09Å | 1.10Å | |
| C12 | H24 | sing | 1.09Å | 1.10Å | |
| O1 | H25 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C34 | C33 | O35 | 120.1° | 120.1° |
| C34 | C33 | N32 | 118.1° | 120.0° |
| C33 | C34 | H18 | 109.5° | 109.5° |
| C33 | C34 | H19 | 109.4° | 109.4° |
| C33 | C34 | H20 | 109.5° | 109.5° |
| O1 | C12 | C11 | 109.7° | 109.5° |
| O1 | C12 | H23 | 109.4° | 109.5° |
| O1 | C12 | H24 | 109.4° | 109.5° |
| C12 | O1 | H25 | 109.5° | 114.0° |
| O35 | C33 | N32 | 121.8° | 120.0° |
| CL | C25 | C26 | 124.0° | 119.5° |
| CL | C25 | N24 | 117.9° | 119.6° |
| C33 | N32 | C31 | 128.6° | 120.0° |
| C33 | N32 | H17 | 115.7° | 120.0° |
| C12 | C11 | N11 | 110.6° | 109.5° |
| C12 | C11 | H21 | 109.2° | 109.5° |
| C12 | C11 | H22 | 109.2° | 109.5° |
| C11 | C12 | H23 | 109.4° | 109.5° |
| C11 | C12 | H24 | 109.4° | 109.5° |
| N32 | C31 | C30 | 115.5° | 109.4° |
| N32 | C31 | H15 | 107.9° | 109.6° |
| N32 | C31 | H16 | 107.9° | 109.5° |
| C31 | N32 | H17 | 115.7° | 120.0° |
| C25 | C26 | C27 | 122.5° | 119.9° |
| C26 | C25 | N24 | 118.1° | 120.9° |
| C25 | C26 | H11 | 118.7° | 120.1° |
| C26 | C27 | N29 | 120.8° | 120.6° |
| C26 | C27 | C23 | 116.6° | 118.9° |
| C27 | C26 | H11 | 118.7° | 120.0° |
| C25 | N24 | N22 | 122.3° | 121.0° |
| C31 | C30 | N29 | 118.5° | 109.5° |
| C31 | C30 | H13 | 107.2° | 109.5° |
| C31 | C30 | H14 | 107.2° | 109.5° |
| C30 | C31 | H15 | 107.9° | 109.5° |
| C30 | C31 | H16 | 107.9° | 109.4° |
| C30 | N29 | C27 | 119.2° | 120.0° |
| C30 | N29 | H12 | 107.0° | 120.0° |
| N29 | C30 | H13 | 107.2° | 109.5° |
| N29 | C30 | H14 | 107.2° | 109.4° |
| N29 | C27 | C23 | 122.6° | 120.5° |
| C27 | N29 | H12 | 107.0° | 120.0° |
| C11 | N11 | S8 | 108.4° | 120.0° |
| C11 | N11 | H4 | 109.8° | 120.0° |
| N11 | C11 | H21 | 109.2° | 109.4° |
| N11 | C11 | H22 | 109.2° | 109.5° |
| C27 | C23 | N22 | 117.8° | 119.0° |
| C27 | C23 | N21 | 133.8° | 132.5° |
| N24 | N22 | C23 | 122.6° | 120.3° |
| N24 | N22 | C1 | 125.8° | 132.7° |
| N11 | S8 | O9 | 106.0° | 106.4° |
| N11 | S8 | C6 | 112.6° | 107.2° |
| N11 | S8 | O10 | 109.9° | 106.4° |
| S8 | N11 | H4 | 109.7° | 120.1° |
| O9 | S8 | C6 | 111.3° | 106.4° |
| O9 | S8 | O10 | 107.8° | 123.2° |
| N22 | C23 | N21 | 108.4° | 108.5° |
| C23 | N22 | C1 | 111.6° | 107.0° |
| C23 | N21 | C19 | 109.3° | 109.5° |
| N22 | C1 | C2 | 117.4° | 126.7° |
| N22 | C1 | C19 | 105.5° | 106.7° |
| C6 | S8 | O10 | 109.2° | 106.4° |
| S8 | C6 | C7 | 122.8° | 119.9° |
| S8 | C6 | C5 | 119.8° | 120.0° |
| C6 | C7 | C2 | 122.5° | 119.9° |
| C7 | C6 | C5 | 117.4° | 120.1° |
| C6 | C7 | H3 | 118.7° | 120.1° |
| C7 | C2 | C1 | 125.3° | 120.1° |
| C7 | C2 | C3 | 118.4° | 119.8° |
| C2 | C7 | H3 | 118.7° | 120.0° |
| C6 | C5 | O17 | 123.3° | 119.9° |
| C6 | C5 | C4 | 119.2° | 120.2° |
| N21 | C19 | C1 | 105.3° | 108.2° |
| N21 | C19 | C20 | 125.3° | 125.9° |
| C2 | C1 | C19 | 137.1° | 126.6° |
| C1 | C2 | C3 | 116.3° | 120.1° |
| C1 | C19 | C20 | 129.5° | 125.9° |
| C2 | C3 | C4 | 119.4° | 119.9° |
| C2 | C3 | H1 | 120.3° | 120.0° |
| C18 | O17 | C5 | 123.2° | 117.0° |
| O17 | C18 | H5 | 109.5° | 109.5° |
| O17 | C18 | H6 | 109.5° | 109.5° |
| O17 | C18 | H7 | 109.4° | 109.5° |
| C19 | C20 | H8 | 109.5° | 109.5° |
| C19 | C20 | H9 | 109.5° | 109.5° |
| C19 | C20 | H10 | 109.5° | 109.5° |
| O17 | C5 | C4 | 117.5° | 119.9° |
| C5 | C4 | C3 | 123.1° | 120.1° |
| C5 | C4 | H2 | 118.4° | 120.0° |
| C4 | C3 | H1 | 120.3° | 120.0° |
| C3 | C4 | H2 | 118.5° | 120.0° |
| H5 | C18 | H6 | 109.5° | 109.5° |
| H5 | C18 | H7 | 109.5° | 109.4° |
| H6 | C18 | H7 | 109.5° | 109.4° |
| H8 | C20 | H9 | 109.4° | 109.5° |
| H8 | C20 | H10 | 109.4° | 109.5° |
| H9 | C20 | H10 | 109.5° | 109.4° |
| H13 | C30 | H14 | 109.4° | 109.5° |
| H15 | C31 | H16 | 109.5° | 109.4° |
| H18 | C34 | H19 | 109.5° | 109.5° |
| H18 | C34 | H20 | 109.5° | 109.5° |
| H19 | C34 | H20 | 109.5° | 109.5° |
| H21 | C11 | H22 | 109.5° | 109.5° |
| H23 | C12 | H24 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C34 | C33 | O35 | N32 | 179.2° | 179.9° |
| C34 | C33 | N32 | C31 | 32.7° | 180.0° |
| C34 | C33 | N32 | H17 | 147.3° | 0.0° |
| C33 | C34 | H18 | H19 | 120.0° | 119.9° |
| C33 | C34 | H18 | H20 | 120.0° | 120.0° |
| C33 | C34 | H19 | H20 | 120.0° | 120.0° |
| O1 | C12 | C11 | H23 | 120.0° | 120.0° |
| O1 | C12 | C11 | H24 | 120.1° | 120.0° |
| O1 | C12 | C11 | N11 | 166.5° | 65.0° |
| O1 | C12 | C11 | H21 | 73.3° | 55.0° |
| O1 | C12 | C11 | H22 | 46.4° | 175.0° |
| O1 | C12 | H23 | H24 | 119.9° | 120.0° |
| O35 | C33 | N32 | C31 | 148.1° | 0.1° |
| O35 | C33 | N32 | H17 | 31.9° | 180.0° |
| O35 | C33 | C34 | H18 | 0.0° | 180.0° |
| O35 | C33 | C34 | H19 | 120.0° | 60.1° |
| O35 | C33 | C34 | H20 | 120.0° | 60.0° |
| CL | C25 | C26 | N24 | 179.9° | 180.0° |
| CL | C25 | C26 | C27 | 179.7° | 179.8° |
| CL | C25 | N24 | N22 | 179.7° | 180.0° |
| CL | C25 | C26 | H11 | 0.3° | 0.0° |
| C33 | N32 | C31 | H17 | 180.0° | 179.9° |
| C33 | N32 | C31 | C30 | 108.8° | 180.0° |
| C33 | N32 | C31 | H15 | 12.1° | 59.9° |
| C33 | N32 | C31 | H16 | 130.3° | 60.1° |
| N32 | C33 | C34 | H18 | 179.2° | 0.0° |
| N32 | C33 | C34 | H19 | 60.8° | 120.0° |
| N32 | C33 | C34 | H20 | 59.2° | 120.0° |
| C12 | C11 | N11 | H21 | 120.2° | 120.0° |
| C12 | C11 | N11 | H22 | 120.2° | 120.0° |
| C12 | C11 | N11 | S8 | 169.3° | 165.0° |
| C12 | C11 | N11 | H4 | 49.4° | 15.0° |
| C12 | C11 | H21 | H22 | 119.5° | 120.0° |
| C11 | C12 | H23 | H24 | 119.9° | 120.0° |
| C11 | C12 | O1 | H25 | 180.0° | 180.0° |
| N32 | C31 | C30 | H15 | 120.9° | 120.1° |
| N32 | C31 | C30 | H16 | 120.9° | 120.0° |
| N32 | C31 | C30 | N29 | 143.6° | 180.0° |
| N32 | C31 | C30 | H13 | 95.1° | 60.0° |
| N32 | C31 | C30 | H14 | 22.3° | 60.1° |
| N32 | C31 | H15 | H16 | 117.2° | 120.1° |
| C25 | C26 | C27 | H11 | 180.0° | 179.8° |
| C25 | C26 | C27 | N29 | 179.2° | 179.9° |
| C25 | C26 | C27 | C23 | 0.6° | 0.2° |
| C26 | C25 | N24 | N22 | 0.4° | 0.1° |
| C27 | C26 | C25 | N24 | 0.2° | 0.2° |
| C26 | C27 | N29 | C30 | 68.5° | 0.1° |
| C26 | C27 | N29 | C23 | 178.5° | 179.8° |
| C26 | C27 | C23 | N22 | 0.6° | 0.0° |
| C26 | C27 | C23 | N21 | 179.3° | 179.4° |
| C26 | C27 | N29 | H12 | 52.9° | 180.0° |
| C25 | N24 | N22 | C23 | 0.4° | 0.3° |
| C25 | N24 | N22 | C1 | 179.4° | 180.0° |
| N24 | C25 | C26 | H11 | 179.8° | 180.0° |
| C31 | C30 | N29 | H13 | 121.3° | 120.0° |
| C31 | C30 | N29 | H14 | 121.3° | 120.0° |
| C31 | C30 | N29 | C27 | 150.7° | 180.0° |
| C31 | C30 | N29 | H12 | 87.9° | 0.1° |
| C31 | C30 | H13 | H14 | 115.9° | 120.0° |
| C30 | C31 | H15 | H16 | 117.3° | 119.9° |
| C30 | C31 | N32 | H17 | 71.2° | 0.1° |
| C30 | N29 | C27 | H12 | 121.4° | 179.9° |
| C30 | N29 | C27 | C23 | 110.0° | 179.7° |
| N29 | C30 | H13 | H14 | 115.9° | 120.0° |
| N29 | C30 | C31 | H15 | 22.8° | 59.9° |
| N29 | C30 | C31 | H16 | 95.5° | 60.0° |
| N29 | C27 | C23 | N22 | 179.1° | 179.9° |
| N29 | C27 | C23 | N21 | 0.7° | 0.5° |
| N29 | C27 | C26 | H11 | 0.7° | 0.1° |
| C27 | N29 | C30 | H13 | 29.4° | 59.9° |
| C27 | N29 | C30 | H14 | 88.0° | 60.1° |
| C11 | N11 | S8 | H4 | 119.9° | 180.0° |
| C11 | N11 | S8 | O9 | 55.2° | 48.5° |
| C11 | N11 | S8 | C6 | 66.7° | 65.0° |
| C11 | N11 | S8 | O10 | 171.4° | 178.5° |
| N11 | C11 | H21 | H22 | 119.4° | 120.0° |
| N11 | C11 | C12 | H23 | 46.5° | 175.0° |
| N11 | C11 | C12 | H24 | 73.4° | 55.0° |
| C27 | C23 | N22 | N24 | 0.1° | 0.2° |
| C27 | C23 | N22 | N21 | 179.9° | 179.5° |
| C27 | C23 | N22 | C1 | 179.9° | 180.0° |
| C27 | C23 | N21 | C19 | 179.7° | 179.8° |
| C23 | C27 | C26 | H11 | 179.3° | 180.0° |
| C23 | C27 | N29 | H12 | 128.6° | 0.2° |
| N24 | N22 | C23 | C1 | 179.8° | 179.8° |
| N24 | N22 | C23 | N21 | 179.8° | 179.7° |
| N24 | N22 | C1 | C2 | 0.7° | 0.1° |
| N24 | N22 | C1 | C19 | 179.7° | 179.8° |
| N11 | S8 | O9 | C6 | 122.7° | 114.1° |
| N11 | S8 | O9 | O10 | 117.6° | 123.0° |
| N11 | S8 | C6 | O10 | 122.4° | 113.5° |
| N11 | S8 | C6 | C7 | 105.3° | 115.3° |
| N11 | S8 | C6 | C5 | 74.6° | 65.0° |
| S8 | N11 | C11 | H21 | 70.5° | 75.0° |
| S8 | N11 | C11 | H22 | 49.1° | 45.0° |
| O9 | S8 | C6 | O10 | 118.8° | 133.0° |
| O9 | S8 | C6 | C7 | 13.5° | 131.2° |
| O9 | S8 | C6 | C5 | 166.5° | 48.5° |
| O9 | S8 | N11 | H4 | 64.6° | 131.5° |
| N22 | C23 | N21 | C19 | 0.1° | 0.3° |
| C23 | N22 | C1 | C2 | 179.2° | 179.9° |
| C23 | N22 | C1 | C19 | 0.1° | 0.5° |
| N21 | C23 | N22 | C1 | 0.0° | 0.5° |
| C23 | N21 | C19 | C1 | 0.2° | 0.0° |
| C23 | N21 | C19 | C20 | 179.9° | 179.9° |
| N22 | C1 | C2 | C7 | 32.3° | 134.4° |
| N22 | C1 | C19 | N21 | 0.2° | 0.3° |
| N22 | C1 | C2 | C19 | 178.6° | 179.6° |
| N22 | C1 | C2 | C3 | 149.6° | 45.4° |
| N22 | C1 | C19 | C20 | 179.9° | 179.6° |
| S8 | C6 | C7 | C5 | 179.9° | 179.7° |
| S8 | C6 | C7 | C2 | 178.2° | 179.8° |
| S8 | C6 | C5 | O17 | 1.3° | 0.1° |
| S8 | C6 | C5 | C4 | 179.0° | 179.9° |
| S8 | C6 | C7 | H3 | 1.9° | 0.3° |
| C6 | S8 | N11 | H4 | 173.5° | 115.0° |
| O10 | S8 | C6 | C7 | 132.4° | 1.8° |
| O10 | S8 | C6 | C5 | 47.7° | 178.5° |
| O10 | S8 | N11 | H4 | 51.5° | 1.5° |
| C6 | C7 | C2 | H3 | 180.0° | 179.4° |
| C6 | C7 | C2 | C1 | 179.6° | 179.7° |
| C6 | C7 | C2 | C3 | 1.5° | 0.5° |
| C7 | C6 | C5 | O17 | 178.8° | 179.8° |
| C7 | C6 | C5 | C4 | 1.0° | 0.2° |
| C2 | C7 | C6 | C5 | 1.8° | 0.5° |
| C7 | C2 | C1 | C3 | 178.1° | 179.7° |
| C7 | C2 | C1 | C19 | 146.3° | 45.2° |
| C7 | C2 | C3 | C4 | 0.4° | 0.2° |
| C7 | C2 | C3 | H1 | 179.5° | 179.7° |
| C6 | C5 | O17 | C18 | 76.6° | 180.0° |
| C6 | C5 | O17 | C4 | 179.8° | 180.0° |
| C6 | C5 | C4 | C3 | 0.0° | 0.1° |
| C6 | C5 | C4 | H2 | 180.0° | 180.0° |
| C5 | C6 | C7 | H3 | 178.2° | 180.0° |
| N21 | C19 | C1 | C2 | 178.9° | 179.9° |
| N21 | C19 | C1 | C20 | 179.7° | 179.9° |
| N21 | C19 | C20 | H8 | 0.0° | 89.9° |
| N21 | C19 | C20 | H9 | 120.0° | 30.1° |
| N21 | C19 | C20 | H10 | 120.0° | 150.0° |
| C2 | C1 | C19 | C20 | 1.4° | 0.0° |
| C1 | C2 | C3 | C4 | 178.7° | 180.0° |
| C1 | C2 | C3 | H1 | 1.3° | 0.0° |
| C1 | C2 | C7 | H3 | 0.4° | 0.3° |
| C19 | C1 | C2 | C3 | 31.8° | 135.0° |
| C1 | C19 | C20 | H8 | 179.6° | 90.0° |
| C1 | C19 | C20 | H9 | 60.4° | 150.0° |
| C1 | C19 | C20 | H10 | 59.6° | 30.1° |
| C2 | C3 | C4 | C5 | 0.3° | 0.1° |
| C2 | C3 | C4 | H1 | 180.0° | 179.9° |
| C2 | C3 | C4 | H2 | 179.7° | 180.0° |
| C3 | C2 | C7 | H3 | 178.5° | 180.0° |
| C18 | O17 | C5 | C4 | 103.7° | 0.0° |
| O17 | C18 | H5 | H6 | 120.0° | 120.0° |
| O17 | C18 | H5 | H7 | 120.0° | 120.0° |
| O17 | C18 | H6 | H7 | 120.0° | 120.0° |
| C19 | C20 | H8 | H9 | 120.0° | 120.0° |
| C19 | C20 | H8 | H10 | 120.0° | 120.0° |
| C19 | C20 | H9 | H10 | 120.0° | 120.0° |
| O17 | C5 | C4 | C3 | 179.8° | 179.9° |
| O17 | C5 | C4 | H2 | 0.2° | 0.0° |
| C5 | O17 | C18 | H5 | 180.0° | 60.0° |
| C5 | O17 | C18 | H6 | 60.0° | 60.0° |
| C5 | O17 | C18 | H7 | 60.0° | 180.0° |
| C5 | C4 | C3 | H2 | 180.0° | 179.9° |
| C5 | C4 | C3 | H1 | 179.7° | 180.0° |
| H1 | C3 | C4 | H2 | 0.3° | 0.1° |
| H4 | N11 | C11 | H21 | 169.6° | 105.0° |
| H4 | N11 | C11 | H22 | 70.8° | 135.0° |
| H5 | C18 | H6 | H7 | 120.0° | 119.9° |
| H8 | C20 | H9 | H10 | 119.9° | 120.0° |
| H12 | N29 | C30 | H13 | 150.8° | 120.0° |
| H12 | N29 | C30 | H14 | 33.4° | 120.0° |
| H13 | C30 | C31 | H15 | 144.1° | 179.9° |
| H13 | C30 | C31 | H16 | 25.8° | 60.0° |
| H14 | C30 | C31 | H15 | 98.5° | 60.0° |
| H14 | C30 | C31 | H16 | 143.2° | 180.0° |
| H15 | C31 | N32 | H17 | 167.9° | 120.0° |
| H16 | C31 | N32 | H17 | 49.7° | 120.0° |
| H18 | C34 | H19 | H20 | 120.0° | 120.0° |
| H21 | C11 | C12 | H23 | 166.7° | 65.0° |
| H21 | C11 | C12 | H24 | 46.8° | 175.0° |
| H22 | C11 | C12 | H23 | 73.7° | 55.0° |
| H22 | C11 | C12 | H24 | 166.4° | 65.0° |
| H23 | C12 | O1 | H25 | 59.9° | 59.9° |
| H24 | C12 | O1 | H25 | 60.0° | 60.1° |
