ZQF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C5 | sing | 1.35Å | 1.30Å | |
| C34 | C35 | sing | 1.53Å | 1.53Å | |
| C34 | C33 | sing | 1.51Å | 1.51Å | |
| O7 | C15 | sing | 1.35Å | 1.31Å | |
| C21 | C20 | sing | 1.51Å | 1.51Å | |
| C21 | C22 | sing | 1.53Å | 1.53Å | |
| C19 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C35 | C36 | sing | 1.53Å | 1.52Å | |
| C23 | C22 | sing | 1.53Å | 1.52Å | |
| C23 | C24 | sing | 1.53Å | 1.51Å | |
| C5 | O2 | doub | 1.21Å | 1.22Å | |
| C5 | C4 | sing | 1.47Å | 1.49Å | |
| C | C33 | doub | 1.38Å | 1.39Å | Aromatic |
| C | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C33 | C32 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | O6 | doub | 1.21Å | 1.22Å | |
| C15 | C14 | sing | 1.47Å | 1.49Å | |
| C1 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C36 | C37 | sing | 1.53Å | 1.51Å | |
| C4 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.40Å | 1.41Å | Aromatic |
| C32 | C31 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | C16 | sing | 1.41Å | 1.41Å | Aromatic |
| C17 | C26 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | S1 | sing | 1.76Å | 1.76Å | |
| C25 | C26 | sing | 1.38Å | 1.38Å | Aromatic |
| N3 | C16 | sing | 1.38Å | 1.42Å | |
| N3 | S1 | sing | 1.66Å | 1.63Å | |
| C2 | C31 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | S | sing | 1.76Å | 1.76Å | |
| O9 | S1 | doub | 1.42Å | 1.43Å | |
| N | C3 | sing | 1.39Å | 1.43Å | |
| N | S | sing | 1.66Å | 1.64Å | |
| C13 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C30 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | C27 | doub | 1.39Å | 1.39Å | Aromatic |
| N2 | C10 | sing | 1.46Å | 1.46Å | |
| N2 | C11 | sing | 1.35Å | 1.34Å | |
| S1 | O8 | doub | 1.42Å | 1.43Å | |
| C7 | N1 | sing | 1.40Å | 1.41Å | |
| C7 | C29 | doub | 1.39Å | 1.39Å | Aromatic |
| N1 | C8 | sing | 1.35Å | 1.35Å | |
| C10 | C9 | sing | 1.53Å | 1.52Å | |
| O | S | doub | 1.42Å | 1.43Å | |
| S | O1 | doub | 1.42Å | 1.43Å | |
| C12 | C11 | sing | 1.48Å | 1.50Å | |
| C12 | C28 | doub | 1.40Å | 1.39Å | Aromatic |
| C30 | C29 | sing | 1.38Å | 1.38Å | Aromatic |
| C27 | C28 | sing | 1.37Å | 1.38Å | Aromatic |
| C11 | O5 | doub | 1.22Å | 1.23Å | |
| C9 | C8 | sing | 1.51Å | 1.51Å | |
| C8 | O4 | doub | 1.21Å | 1.23Å | |
| N1 | H5 | sing | 0.97Å | 1.00Å | |
| N3 | H13 | sing | 0.97Å | 1.00Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.08Å | 1.08Å | |
| C21 | H17 | sing | 1.09Å | 1.10Å | |
| C21 | H16 | sing | 1.09Å | 1.10Å | |
| C22 | H18 | sing | 1.09Å | 1.10Å | |
| C22 | H19 | sing | 1.09Å | 1.10Å | |
| C24 | H22 | sing | 1.09Å | 1.10Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C24 | H23 | sing | 1.09Å | 1.10Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| N | H2 | sing | 0.97Å | 1.00Å | |
| C | H | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| C19 | H15 | sing | 1.08Å | 1.08Å | |
| C23 | H21 | sing | 1.09Å | 1.10Å | |
| C23 | H20 | sing | 1.09Å | 1.10Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C29 | H29 | sing | 1.08Å | 1.08Å | |
| C30 | H30 | sing | 1.08Å | 1.08Å | |
| C31 | H31 | sing | 1.08Å | 1.08Å | |
| C32 | H32 | sing | 1.08Å | 1.08Å | |
| C34 | H34 | sing | 1.09Å | 1.10Å | |
| C34 | H33 | sing | 1.09Å | 1.10Å | |
| C35 | H36 | sing | 1.09Å | 1.10Å | |
| C35 | H35 | sing | 1.09Å | 1.10Å | |
| C36 | H38 | sing | 1.09Å | 1.10Å | |
| C36 | H37 | sing | 1.09Å | 1.10Å | |
| C37 | H39 | sing | 1.09Å | 1.10Å | |
| C37 | H41 | sing | 1.09Å | 1.10Å | |
| C37 | H40 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| N2 | H10 | sing | 0.97Å | 1.00Å | |
| O3 | H3 | sing | 0.97Å | 0.95Å | |
| O7 | H12 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C5 | O2 | 123.3° | 120.1° |
| O3 | C5 | C4 | 114.6° | 120.0° |
| C5 | O3 | H3 | 109.5° | 117.0° |
| C35 | C34 | C33 | 116.5° | 109.4° |
| C34 | C35 | C36 | 113.5° | 109.4° |
| C35 | C34 | H34 | 107.7° | 109.5° |
| C35 | C34 | H33 | 107.7° | 109.5° |
| C34 | C35 | H36 | 108.5° | 109.5° |
| C34 | C35 | H35 | 108.5° | 109.5° |
| C34 | C33 | C | 120.5° | 120.0° |
| C34 | C33 | C32 | 121.1° | 120.0° |
| C33 | C34 | H34 | 107.7° | 109.5° |
| C33 | C34 | H33 | 107.7° | 109.5° |
| O7 | C15 | O6 | 123.3° | 120.0° |
| O7 | C15 | C14 | 114.7° | 120.0° |
| C15 | O7 | H12 | 109.5° | 117.0° |
| C20 | C21 | C22 | 115.9° | 109.5° |
| C21 | C20 | C19 | 120.8° | 120.0° |
| C21 | C20 | C25 | 120.8° | 120.0° |
| C20 | C21 | H17 | 107.8° | 109.5° |
| C20 | C21 | H16 | 107.8° | 109.5° |
| C21 | C22 | C23 | 112.6° | 109.5° |
| C22 | C21 | H17 | 107.8° | 109.4° |
| C22 | C21 | H16 | 107.8° | 109.5° |
| C21 | C22 | H18 | 108.7° | 109.5° |
| C21 | C22 | H19 | 108.7° | 109.5° |
| C18 | C19 | C20 | 121.2° | 120.0° |
| C19 | C18 | C17 | 119.3° | 120.0° |
| C19 | C18 | H14 | 120.3° | 120.0° |
| C18 | C19 | H15 | 119.4° | 120.0° |
| C19 | C20 | C25 | 118.3° | 120.0° |
| C20 | C19 | H15 | 119.4° | 120.0° |
| C35 | C36 | C37 | 113.1° | 109.5° |
| C36 | C35 | H36 | 108.4° | 109.5° |
| C36 | C35 | H35 | 108.4° | 109.4° |
| C35 | C36 | H38 | 108.6° | 109.5° |
| C35 | C36 | H37 | 108.5° | 109.4° |
| C22 | C23 | C24 | 113.4° | 109.5° |
| C23 | C22 | H18 | 108.7° | 109.4° |
| C23 | C22 | H19 | 108.7° | 109.4° |
| C22 | C23 | H21 | 108.5° | 109.4° |
| C22 | C23 | H20 | 108.5° | 109.4° |
| C23 | C24 | H22 | 109.5° | 109.4° |
| C23 | C24 | H24 | 109.5° | 109.4° |
| C23 | C24 | H23 | 109.5° | 109.4° |
| C24 | C23 | H21 | 108.5° | 109.5° |
| C24 | C23 | H20 | 108.5° | 109.5° |
| O2 | C5 | C4 | 122.1° | 119.9° |
| C5 | C4 | C6 | 118.8° | 120.1° |
| C5 | C4 | C3 | 121.8° | 120.2° |
| C33 | C | C1 | 121.3° | 120.1° |
| C | C33 | C32 | 118.3° | 119.9° |
| C33 | C | H | 119.3° | 120.0° |
| C | C1 | C2 | 119.3° | 120.0° |
| C1 | C | H | 119.4° | 120.0° |
| C | C1 | H1 | 120.4° | 120.1° |
| C33 | C32 | C31 | 121.3° | 120.0° |
| C33 | C32 | H32 | 119.4° | 120.0° |
| C18 | C17 | C26 | 120.5° | 120.0° |
| C18 | C17 | S1 | 119.8° | 120.0° |
| C17 | C18 | H14 | 120.3° | 120.0° |
| C20 | C25 | C26 | 121.3° | 120.0° |
| C20 | C25 | H25 | 119.3° | 120.0° |
| O6 | C15 | C14 | 122.0° | 120.0° |
| C15 | C14 | C13 | 118.8° | 120.2° |
| C15 | C14 | C16 | 121.9° | 120.1° |
| C1 | C2 | C31 | 120.5° | 120.0° |
| C1 | C2 | S | 119.7° | 120.0° |
| C2 | C1 | H1 | 120.3° | 119.9° |
| C37 | C36 | H38 | 108.6° | 109.5° |
| C37 | C36 | H37 | 108.6° | 109.5° |
| C36 | C37 | H39 | 109.5° | 109.4° |
| C36 | C37 | H41 | 109.5° | 109.5° |
| C36 | C37 | H40 | 109.4° | 109.4° |
| C6 | C4 | C3 | 119.4° | 119.7° |
| C4 | C6 | C7 | 120.6° | 119.9° |
| C4 | C6 | H4 | 119.7° | 120.1° |
| C4 | C3 | N | 119.4° | 120.1° |
| C4 | C3 | C30 | 119.3° | 119.8° |
| C32 | C31 | C2 | 119.3° | 120.0° |
| C32 | C31 | H31 | 120.3° | 120.1° |
| C31 | C32 | H32 | 119.4° | 120.0° |
| C6 | C7 | N1 | 120.0° | 119.9° |
| C6 | C7 | C29 | 119.8° | 120.2° |
| C7 | C6 | H4 | 119.7° | 120.0° |
| C13 | C14 | C16 | 119.4° | 119.7° |
| C14 | C13 | C12 | 120.6° | 119.8° |
| C14 | C13 | H11 | 119.7° | 120.1° |
| C14 | C16 | N3 | 119.7° | 120.0° |
| C14 | C16 | C27 | 119.5° | 119.9° |
| C26 | C17 | S1 | 119.7° | 120.0° |
| C17 | C26 | C25 | 119.3° | 120.0° |
| C17 | C26 | H26 | 120.4° | 119.9° |
| C17 | S1 | N3 | 106.8° | 107.2° |
| C17 | S1 | O9 | 108.1° | 106.4° |
| C17 | S1 | O8 | 108.1° | 106.4° |
| C25 | C26 | H26 | 120.3° | 120.0° |
| C26 | C25 | H25 | 119.4° | 120.0° |
| C16 | N3 | S1 | 124.2° | 120.0° |
| N3 | C16 | C27 | 120.8° | 120.0° |
| C16 | N3 | H13 | 105.6° | 120.0° |
| N3 | S1 | O9 | 106.4° | 106.4° |
| N3 | S1 | O8 | 107.2° | 106.4° |
| S1 | N3 | H13 | 105.7° | 120.0° |
| C31 | C2 | S | 119.8° | 120.0° |
| C2 | C31 | H31 | 120.4° | 119.9° |
| C2 | S | N | 106.7° | 107.2° |
| C2 | S | O | 108.0° | 106.4° |
| C2 | S | O1 | 108.1° | 106.4° |
| O9 | S1 | O8 | 119.5° | 123.2° |
| C3 | N | S | 126.7° | 120.0° |
| N | C3 | C30 | 121.3° | 120.1° |
| C3 | N | H2 | 105.0° | 120.0° |
| N | S | O | 105.8° | 106.4° |
| N | S | O1 | 108.1° | 106.4° |
| S | N | H2 | 105.0° | 120.0° |
| C13 | C12 | C11 | 120.2° | 120.0° |
| C13 | C12 | C28 | 119.4° | 120.0° |
| C12 | C13 | H11 | 119.7° | 120.1° |
| C3 | C30 | C29 | 120.7° | 120.2° |
| C3 | C30 | H30 | 119.7° | 119.9° |
| C16 | C27 | C28 | 120.3° | 120.2° |
| C16 | C27 | H27 | 119.8° | 119.9° |
| C10 | N2 | C11 | 122.2° | 120.0° |
| N2 | C10 | C9 | 112.1° | 109.5° |
| N2 | C10 | H9 | 108.8° | 109.5° |
| N2 | C10 | H8 | 108.8° | 109.5° |
| C10 | N2 | H10 | 118.9° | 120.0° |
| N2 | C11 | C12 | 116.8° | 120.0° |
| N2 | C11 | O5 | 122.3° | 120.0° |
| C11 | N2 | H10 | 118.9° | 120.0° |
| N1 | C7 | C29 | 120.3° | 119.9° |
| C7 | N1 | C8 | 127.7° | 120.0° |
| C7 | N1 | H5 | 116.1° | 119.9° |
| C7 | C29 | C30 | 120.3° | 120.4° |
| C7 | C29 | H29 | 119.8° | 119.8° |
| N1 | C8 | C9 | 114.4° | 120.0° |
| N1 | C8 | O4 | 123.9° | 120.0° |
| C8 | N1 | H5 | 116.2° | 120.1° |
| C10 | C9 | C8 | 112.0° | 109.4° |
| C9 | C10 | H9 | 108.8° | 109.5° |
| C9 | C10 | H8 | 108.8° | 109.5° |
| C10 | C9 | H6 | 108.8° | 109.5° |
| C10 | C9 | H7 | 108.8° | 109.5° |
| O | S | O1 | 119.5° | 123.2° |
| C11 | C12 | C28 | 120.3° | 120.0° |
| C12 | C11 | O5 | 120.9° | 120.0° |
| C12 | C28 | C27 | 120.8° | 120.3° |
| C12 | C28 | H28 | 119.6° | 119.8° |
| C30 | C29 | H29 | 119.8° | 119.8° |
| C29 | C30 | H30 | 119.7° | 119.9° |
| C27 | C28 | H28 | 119.6° | 119.9° |
| C28 | C27 | H27 | 119.9° | 119.8° |
| C9 | C8 | O4 | 121.8° | 120.0° |
| C8 | C9 | H6 | 108.8° | 109.4° |
| C8 | C9 | H7 | 108.8° | 109.5° |
| H9 | C10 | H8 | 109.5° | 109.5° |
| H17 | C21 | H16 | 109.5° | 109.4° |
| H18 | C22 | H19 | 109.5° | 109.5° |
| H22 | C24 | H24 | 109.5° | 109.5° |
| H22 | C24 | H23 | 109.5° | 109.5° |
| H24 | C24 | H23 | 109.4° | 109.5° |
| H21 | C23 | H20 | 109.5° | 109.5° |
| H34 | C34 | H33 | 109.4° | 109.5° |
| H36 | C35 | H35 | 109.5° | 109.5° |
| H38 | C36 | H37 | 109.5° | 109.4° |
| H39 | C37 | H41 | 109.5° | 109.5° |
| H39 | C37 | H40 | 109.5° | 109.5° |
| H41 | C37 | H40 | 109.5° | 109.5° |
| H6 | C9 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C5 | O2 | C4 | 180.0° | 180.0° |
| O3 | C5 | C4 | C6 | 45.2° | 0.0° |
| O3 | C5 | C4 | C3 | 134.5° | 179.7° |
| C35 | C34 | C33 | H34 | 121.0° | 120.0° |
| C35 | C34 | C33 | H33 | 121.0° | 120.0° |
| C34 | C35 | C36 | H36 | 120.6° | 120.0° |
| C34 | C35 | C36 | H35 | 120.6° | 120.0° |
| C35 | C34 | C33 | C | 176.8° | 90.0° |
| C35 | C34 | C33 | C32 | 3.7° | 90.0° |
| C34 | C35 | C36 | C37 | 179.0° | 180.0° |
| C35 | C34 | H34 | H33 | 116.8° | 120.1° |
| C34 | C35 | H36 | H35 | 118.2° | 120.1° |
| C34 | C35 | C36 | H38 | 60.5° | 60.0° |
| C34 | C35 | C36 | H37 | 58.4° | 60.0° |
| C33 | C34 | C35 | C36 | 75.1° | 180.0° |
| C34 | C33 | C | C32 | 179.5° | 179.9° |
| C34 | C33 | C | C1 | 179.3° | 180.0° |
| C34 | C33 | C32 | C31 | 179.3° | 180.0° |
| C34 | C33 | C | H | 0.7° | 0.2° |
| C34 | C33 | C32 | H32 | 0.7° | 0.1° |
| C33 | C34 | H34 | H33 | 116.8° | 120.0° |
| C33 | C34 | C35 | H36 | 164.3° | 60.0° |
| C33 | C34 | C35 | H35 | 45.5° | 60.0° |
| O7 | C15 | O6 | C14 | 179.9° | 180.0° |
| O7 | C15 | C14 | C13 | 36.3° | 0.0° |
| O7 | C15 | C14 | C16 | 143.5° | 180.0° |
| C20 | C21 | C22 | H17 | 120.9° | 120.0° |
| C20 | C21 | C22 | H16 | 120.9° | 120.1° |
| C21 | C20 | C19 | C18 | 176.8° | 179.6° |
| C21 | C20 | C19 | C25 | 177.8° | 179.4° |
| C20 | C21 | C22 | C23 | 164.1° | 180.0° |
| C21 | C20 | C25 | C26 | 177.0° | 180.0° |
| C20 | C21 | H17 | H16 | 117.1° | 120.1° |
| C20 | C21 | C22 | H18 | 43.6° | 60.1° |
| C20 | C21 | C22 | H19 | 75.4° | 60.0° |
| C21 | C20 | C19 | H15 | 3.2° | 0.3° |
| C21 | C20 | C25 | H25 | 3.0° | 0.6° |
| C22 | C21 | C20 | C19 | 132.2° | 90.6° |
| C21 | C22 | C23 | H18 | 120.5° | 120.0° |
| C21 | C22 | C23 | H19 | 120.5° | 120.0° |
| C21 | C22 | C23 | C24 | 171.3° | 180.0° |
| C22 | C21 | C20 | C25 | 50.1° | 90.0° |
| C22 | C21 | H17 | H16 | 117.1° | 120.0° |
| C21 | C22 | H18 | H19 | 118.5° | 120.1° |
| C21 | C22 | C23 | H21 | 68.2° | 60.0° |
| C21 | C22 | C23 | H20 | 50.7° | 60.0° |
| C18 | C19 | C20 | H15 | 180.0° | 179.9° |
| C19 | C18 | C17 | H14 | 180.0° | 179.9° |
| C18 | C19 | C20 | C25 | 0.9° | 0.3° |
| C19 | C18 | C17 | C26 | 0.7° | 0.1° |
| C19 | C18 | C17 | S1 | 178.0° | 179.7° |
| C20 | C19 | C18 | C17 | 0.2° | 0.1° |
| C19 | C20 | C25 | C26 | 0.8° | 0.6° |
| C19 | C20 | C21 | H17 | 11.2° | 29.4° |
| C19 | C20 | C21 | H16 | 106.9° | 149.4° |
| C20 | C19 | C18 | H14 | 179.8° | 180.0° |
| C19 | C20 | C25 | H25 | 179.2° | 180.0° |
| C35 | C36 | C37 | H38 | 120.6° | 120.0° |
| C35 | C36 | C37 | H37 | 120.5° | 120.0° |
| C36 | C35 | C34 | H34 | 163.9° | 60.0° |
| C36 | C35 | C34 | H33 | 46.0° | 60.0° |
| C36 | C35 | H36 | H35 | 118.1° | 120.0° |
| C35 | C36 | H38 | H37 | 118.3° | 120.0° |
| C35 | C36 | C37 | H39 | 180.0° | 60.0° |
| C35 | C36 | C37 | H41 | 60.0° | 60.0° |
| C35 | C36 | C37 | H40 | 60.0° | 180.0° |
| C22 | C23 | C24 | H21 | 120.6° | 120.0° |
| C22 | C23 | C24 | H20 | 120.6° | 120.0° |
| C23 | C22 | C21 | H17 | 75.0° | 60.0° |
| C23 | C22 | C21 | H16 | 43.2° | 60.0° |
| C23 | C22 | H18 | H19 | 118.5° | 119.9° |
| C22 | C23 | C24 | H22 | 180.0° | 180.0° |
| C22 | C23 | C24 | H24 | 60.0° | 60.0° |
| C22 | C23 | C24 | H23 | 60.0° | 60.0° |
| C22 | C23 | H21 | H20 | 118.2° | 119.9° |
| C24 | C23 | C22 | H18 | 50.8° | 60.0° |
| C24 | C23 | C22 | H19 | 68.3° | 60.0° |
| C23 | C24 | H22 | H24 | 120.0° | 120.0° |
| C23 | C24 | H22 | H23 | 120.0° | 119.9° |
| C23 | C24 | H24 | H23 | 120.0° | 119.9° |
| C24 | C23 | H21 | H20 | 118.2° | 120.0° |
| O2 | C5 | C4 | C6 | 134.7° | 180.0° |
| O2 | C5 | C4 | C3 | 45.5° | 0.3° |
| O2 | C5 | O3 | H3 | 0.0° | 0.0° |
| C5 | C4 | C6 | C3 | 179.8° | 179.7° |
| C5 | C4 | C6 | C7 | 179.8° | 179.7° |
| C5 | C4 | C3 | N | 0.1° | 0.4° |
| C5 | C4 | C3 | C30 | 180.0° | 179.7° |
| C5 | C4 | C6 | H4 | 0.2° | 0.3° |
| C4 | C5 | O3 | H3 | 180.0° | 180.0° |
| C33 | C | C1 | H | 180.0° | 179.8° |
| C33 | C | C1 | C2 | 0.0° | 0.1° |
| C | C33 | C32 | C31 | 0.2° | 0.0° |
| C33 | C | C1 | H1 | 180.0° | 180.0° |
| C | C33 | C32 | H32 | 179.8° | 180.0° |
| C | C33 | C34 | H34 | 62.1° | 150.0° |
| C | C33 | C34 | H33 | 55.8° | 30.0° |
| C1 | C | C33 | C32 | 0.3° | 0.1° |
| C | C1 | C2 | H1 | 180.0° | 180.0° |
| C | C1 | C2 | C31 | 0.2° | 0.0° |
| C | C1 | C2 | S | 179.3° | 180.0° |
| C33 | C32 | C31 | H32 | 180.0° | 180.0° |
| C33 | C32 | C31 | C2 | 0.0° | 0.0° |
| C32 | C33 | C | H | 179.8° | 179.7° |
| C33 | C32 | C31 | H31 | 179.9° | 180.0° |
| C32 | C33 | C34 | H34 | 117.4° | 29.9° |
| C32 | C33 | C34 | H33 | 124.7° | 150.0° |
| C18 | C17 | C26 | S1 | 178.8° | 179.7° |
| C18 | C17 | C26 | C25 | 0.9° | 0.3° |
| C18 | C17 | S1 | N3 | 86.9° | 90.3° |
| C18 | C17 | S1 | O9 | 27.2° | 23.2° |
| C18 | C17 | S1 | O8 | 158.0° | 156.2° |
| C18 | C17 | C26 | H26 | 179.1° | 179.7° |
| C17 | C18 | C19 | H15 | 179.8° | 180.0° |
| C20 | C25 | C26 | C17 | 0.1° | 0.6° |
| C20 | C25 | C26 | H25 | 180.0° | 179.4° |
| C25 | C20 | C21 | H17 | 171.1° | 150.0° |
| C25 | C20 | C21 | H16 | 70.8° | 30.0° |
| C20 | C25 | C26 | H26 | 179.9° | 179.4° |
| C25 | C20 | C19 | H15 | 179.1° | 179.6° |
| O6 | C15 | C14 | C13 | 143.8° | 180.0° |
| O6 | C15 | C14 | C16 | 36.4° | 0.0° |
| O6 | C15 | O7 | H12 | 0.0° | 0.0° |
| C15 | C14 | C13 | C16 | 179.8° | 180.0° |
| C15 | C14 | C16 | N3 | 0.5° | 0.0° |
| C15 | C14 | C13 | C12 | 179.8° | 180.0° |
| C15 | C14 | C16 | C27 | 179.8° | 180.0° |
| C15 | C14 | C13 | H11 | 0.2° | 0.2° |
| C14 | C15 | O7 | H12 | 179.9° | 180.0° |
| C1 | C2 | C31 | C32 | 0.3° | 0.0° |
| C1 | C2 | C31 | S | 179.6° | 180.0° |
| C1 | C2 | S | N | 93.3° | 90.0° |
| C1 | C2 | S | O | 20.0° | 156.5° |
| C1 | C2 | S | O1 | 150.6° | 23.6° |
| C2 | C1 | C | H | 180.0° | 179.7° |
| C1 | C2 | C31 | H31 | 179.7° | 180.0° |
| C37 | C36 | C35 | H36 | 58.3° | 60.0° |
| C37 | C36 | C35 | H35 | 60.4° | 60.0° |
| C37 | C36 | H38 | H37 | 118.3° | 120.0° |
| C36 | C37 | H39 | H41 | 120.0° | 120.0° |
| C36 | C37 | H39 | H40 | 120.0° | 120.0° |
| C36 | C37 | H41 | H40 | 120.0° | 120.0° |
| C4 | C6 | C7 | H4 | 180.0° | 180.0° |
| C6 | C4 | C3 | N | 179.9° | 180.0° |
| C6 | C4 | C3 | C30 | 0.3° | 0.1° |
| C4 | C6 | C7 | N1 | 178.9° | 180.0° |
| C4 | C6 | C7 | C29 | 0.3° | 0.0° |
| C3 | C4 | C6 | C7 | 0.0° | 0.0° |
| C4 | C3 | N | C30 | 179.9° | 179.9° |
| C4 | C3 | N | S | 179.7° | 144.7° |
| C4 | C3 | C30 | C29 | 0.1° | 0.1° |
| C3 | C4 | C6 | H4 | 180.0° | 180.0° |
| C4 | C3 | N | H2 | 58.1° | 35.3° |
| C4 | C3 | C30 | H30 | 179.8° | 179.9° |
| C32 | C31 | C2 | H31 | 180.0° | 180.0° |
| C32 | C31 | C2 | S | 179.3° | 180.0° |
| C6 | C7 | N1 | C29 | 179.2° | 180.0° |
| C6 | C7 | N1 | C8 | 130.0° | 31.3° |
| C6 | C7 | C29 | C30 | 0.4° | 0.0° |
| C6 | C7 | N1 | H5 | 50.0° | 148.5° |
| C6 | C7 | C29 | H29 | 179.6° | 179.9° |
| C13 | C14 | C16 | N3 | 179.7° | 180.0° |
| C14 | C13 | C12 | H11 | 180.0° | 179.8° |
| C13 | C14 | C16 | C27 | 0.0° | 0.0° |
| C14 | C13 | C12 | C11 | 179.8° | 179.7° |
| C14 | C13 | C12 | C28 | 0.0° | 0.2° |
| C14 | C16 | N3 | C27 | 179.6° | 180.0° |
| C14 | C16 | N3 | S1 | 179.8° | 143.9° |
| C16 | C14 | C13 | C12 | 0.0° | 0.0° |
| C14 | C16 | C27 | C28 | 0.0° | 0.3° |
| C14 | C16 | N3 | H13 | 58.2° | 36.1° |
| C16 | C14 | C13 | H11 | 180.0° | 179.8° |
| C14 | C16 | C27 | H27 | 180.0° | 179.9° |
| C17 | C26 | C25 | H26 | 180.0° | 180.0° |
| C26 | C17 | S1 | N3 | 91.8° | 90.0° |
| C26 | C17 | S1 | O9 | 154.0° | 156.5° |
| C26 | C17 | S1 | O8 | 23.3° | 23.5° |
| C26 | C17 | C18 | H14 | 179.3° | 180.0° |
| C17 | C26 | C25 | H25 | 179.9° | 180.0° |
| S1 | C17 | C26 | C25 | 177.9° | 180.0° |
| C17 | S1 | N3 | C16 | 73.1° | 60.2° |
| C17 | S1 | N3 | O9 | 115.2° | 113.5° |
| C17 | S1 | N3 | O8 | 115.7° | 113.6° |
| C17 | S1 | O9 | O8 | 124.2° | 123.0° |
| C17 | S1 | N3 | H13 | 164.9° | 119.8° |
| S1 | C17 | C26 | H26 | 2.1° | 0.0° |
| S1 | C17 | C18 | H14 | 2.0° | 0.3° |
| C16 | N3 | S1 | H13 | 122.0° | 180.0° |
| C16 | N3 | S1 | O9 | 171.7° | 53.3° |
| C16 | N3 | S1 | O8 | 42.6° | 173.8° |
| N3 | C16 | C27 | C28 | 179.6° | 179.8° |
| N3 | C16 | C27 | H27 | 0.4° | 0.0° |
| N3 | S1 | O9 | O8 | 121.5° | 122.9° |
| S1 | N3 | C16 | C27 | 0.6° | 36.1° |
| C31 | C2 | S | N | 86.2° | 90.0° |
| C31 | C2 | S | O | 160.5° | 23.5° |
| C31 | C2 | S | O1 | 29.9° | 156.4° |
| C31 | C2 | C1 | H1 | 179.7° | 180.0° |
| C2 | C31 | C32 | H32 | 180.0° | 180.0° |
| C2 | S | N | C3 | 93.6° | 59.8° |
| C2 | S | N | O | 114.8° | 113.5° |
| C2 | S | N | O1 | 116.1° | 113.6° |
| C2 | S | O | O1 | 124.0° | 122.9° |
| C2 | S | N | H2 | 144.1° | 120.1° |
| S | C2 | C1 | H1 | 0.7° | 0.0° |
| S | C2 | C31 | H31 | 0.7° | 0.0° |
| O9 | S1 | N3 | H13 | 49.7° | 126.7° |
| C3 | N | S | H2 | 122.3° | 179.9° |
| C3 | N | S | O | 151.6° | 53.6° |
| C3 | N | S | O1 | 22.5° | 173.4° |
| N | C3 | C30 | C29 | 180.0° | 180.0° |
| N | C3 | C30 | H30 | 0.0° | 0.0° |
| S | N | C3 | C30 | 0.5° | 35.4° |
| N | S | O | O1 | 122.1° | 123.0° |
| C13 | C12 | C11 | N2 | 41.7° | 180.0° |
| C13 | C12 | C11 | C28 | 179.8° | 179.9° |
| C13 | C12 | C28 | C27 | 0.0° | 0.5° |
| C13 | C12 | C11 | O5 | 138.6° | 0.1° |
| C13 | C12 | C28 | H28 | 180.0° | 180.0° |
| C3 | C30 | C29 | C7 | 0.2° | 0.0° |
| C3 | C30 | C29 | H30 | 180.0° | 180.0° |
| C30 | C3 | N | H2 | 121.8° | 144.6° |
| C3 | C30 | C29 | H29 | 179.8° | 180.0° |
| C16 | C27 | C28 | C12 | 0.1° | 0.5° |
| C16 | C27 | C28 | H27 | 180.0° | 179.8° |
| C27 | C16 | N3 | H13 | 121.4° | 144.0° |
| C16 | C27 | C28 | H28 | 179.9° | 180.0° |
| C10 | N2 | C11 | H10 | 180.0° | 180.0° |
| N2 | C10 | C9 | H9 | 120.4° | 120.0° |
| N2 | C10 | C9 | H8 | 120.4° | 120.0° |
| C10 | N2 | C11 | C12 | 178.8° | 180.0° |
| C10 | N2 | C11 | O5 | 0.9° | 0.0° |
| N2 | C10 | C9 | C8 | 176.3° | 180.0° |
| N2 | C10 | H9 | H8 | 118.8° | 120.0° |
| N2 | C10 | C9 | H6 | 55.9° | 60.0° |
| N2 | C10 | C9 | H7 | 63.3° | 60.0° |
| C11 | N2 | C10 | C9 | 65.5° | 180.0° |
| N2 | C11 | C12 | O5 | 179.7° | 179.9° |
| N2 | C11 | C12 | C28 | 138.5° | 0.1° |
| C11 | N2 | C10 | H9 | 54.9° | 60.0° |
| C11 | N2 | C10 | H8 | 174.1° | 60.1° |
| O8 | S1 | N3 | H13 | 79.3° | 6.2° |
| C7 | N1 | C8 | H5 | 180.0° | 179.8° |
| N1 | C7 | C29 | C30 | 178.8° | 180.0° |
| C7 | N1 | C8 | C9 | 179.8° | 174.3° |
| C7 | N1 | C8 | O4 | 0.1° | 5.7° |
| N1 | C7 | C6 | H4 | 1.1° | 0.0° |
| N1 | C7 | C29 | H29 | 1.2° | 0.0° |
| C29 | C7 | N1 | C8 | 50.8° | 148.7° |
| C7 | C29 | C30 | H29 | 180.0° | 180.0° |
| C29 | C7 | N1 | H5 | 129.2° | 31.6° |
| C29 | C7 | C6 | H4 | 179.7° | 180.0° |
| C7 | C29 | C30 | H30 | 179.8° | 180.0° |
| N1 | C8 | C9 | C10 | 64.7° | 180.0° |
| N1 | C8 | C9 | O4 | 179.9° | 180.0° |
| N1 | C8 | C9 | H6 | 55.8° | 60.0° |
| N1 | C8 | C9 | H7 | 175.0° | 60.0° |
| C10 | C9 | C8 | H6 | 120.4° | 120.0° |
| C10 | C9 | C8 | H7 | 120.4° | 120.0° |
| C10 | C9 | C8 | O4 | 115.4° | 0.0° |
| C9 | C10 | H9 | H8 | 118.8° | 120.0° |
| C10 | C9 | H6 | H7 | 118.8° | 120.0° |
| C9 | C10 | N2 | H10 | 114.5° | 0.0° |
| O | S | N | H2 | 29.3° | 126.4° |
| O1 | S | N | H2 | 99.8° | 6.5° |
| C11 | C12 | C28 | C27 | 179.9° | 179.5° |
| C11 | C12 | C13 | H11 | 0.1° | 0.1° |
| C11 | C12 | C28 | H28 | 0.1° | 0.1° |
| C12 | C11 | N2 | H10 | 1.2° | 0.0° |
| C12 | C28 | C27 | H28 | 180.0° | 179.5° |
| C28 | C12 | C11 | O5 | 41.2° | 180.0° |
| C28 | C12 | C13 | H11 | 180.0° | 180.0° |
| C12 | C28 | C27 | H27 | 179.9° | 179.7° |
| O5 | C11 | N2 | H10 | 179.1° | 180.0° |
| C9 | C8 | N1 | H5 | 0.2° | 5.5° |
| C8 | C9 | C10 | H9 | 63.3° | 60.0° |
| C8 | C9 | C10 | H8 | 55.9° | 60.0° |
| C8 | C9 | H6 | H7 | 118.8° | 120.0° |
| O4 | C8 | N1 | H5 | 179.9° | 174.6° |
| O4 | C8 | C9 | H6 | 124.2° | 120.0° |
| O4 | C8 | C9 | H7 | 4.9° | 120.0° |
| H9 | C10 | C9 | H6 | 176.3° | 180.0° |
| H9 | C10 | C9 | H7 | 57.1° | 60.0° |
| H9 | C10 | N2 | H10 | 125.2° | 120.0° |
| H8 | C10 | C9 | H6 | 64.5° | 59.9° |
| H8 | C10 | C9 | H7 | 176.3° | 180.0° |
| H8 | C10 | N2 | H10 | 5.9° | 120.0° |
| H17 | C21 | C22 | H18 | 164.5° | 180.0° |
| H17 | C21 | C22 | H19 | 45.5° | 60.0° |
| H16 | C21 | C22 | H18 | 77.3° | 60.0° |
| H16 | C21 | C22 | H19 | 163.6° | 179.9° |
| H18 | C22 | C23 | H21 | 171.4° | 180.0° |
| H18 | C22 | C23 | H20 | 69.8° | 60.0° |
| H19 | C22 | C23 | H21 | 52.3° | 60.0° |
| H19 | C22 | C23 | H20 | 171.1° | 180.0° |
| H22 | C24 | H24 | H23 | 120.0° | 120.1° |
| H22 | C24 | C23 | H21 | 59.4° | 60.0° |
| H22 | C24 | C23 | H20 | 59.4° | 60.1° |
| H24 | C24 | C23 | H21 | 179.5° | 180.0° |
| H24 | C24 | C23 | H20 | 60.6° | 60.0° |
| H23 | C24 | C23 | H21 | 60.6° | 60.0° |
| H23 | C24 | C23 | H20 | 179.4° | 180.0° |
| H26 | C26 | C25 | H25 | 0.1° | 0.0° |
| H28 | C28 | C27 | H27 | 0.1° | 0.2° |
| H | C | C1 | H1 | 0.0° | 0.3° |
| H14 | C18 | C19 | H15 | 0.2° | 0.1° |
| H29 | C29 | C30 | H30 | 0.2° | 0.0° |
| H31 | C31 | C32 | H32 | 0.1° | 0.0° |
| H34 | C34 | C35 | H36 | 43.3° | 180.0° |
| H34 | C34 | C35 | H35 | 75.5° | 59.9° |
| H33 | C34 | C35 | H36 | 74.6° | 60.0° |
| H33 | C34 | C35 | H35 | 166.6° | 180.0° |
| H36 | C35 | C36 | H38 | 178.9° | 180.0° |
| H36 | C35 | C36 | H37 | 62.2° | 60.0° |
| H35 | C35 | C36 | H38 | 60.1° | 60.0° |
| H35 | C35 | C36 | H37 | 179.0° | 180.0° |
| H38 | C36 | C37 | H39 | 59.4° | 180.0° |
| H38 | C36 | C37 | H41 | 179.4° | 60.0° |
| H38 | C36 | C37 | H40 | 60.6° | 60.0° |
| H37 | C36 | C37 | H39 | 59.5° | 60.0° |
| H37 | C36 | C37 | H41 | 60.5° | NaN° |
| H37 | C36 | C37 | H40 | 179.5° | 60.0° |
| H39 | C37 | H41 | H40 | 120.0° | 120.1° |
