QHV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C30 | C29 | doub | 1.38Å | 1.38Å | Aromatic |
| C30 | C31 | sing | 1.38Å | 1.38Å | Aromatic |
| C29 | C28 | sing | 1.38Å | 1.39Å | Aromatic |
| C31 | C32 | doub | 1.39Å | 1.40Å | Aromatic |
| C38 | C37 | doub | 1.38Å | 1.39Å | Aromatic |
| C38 | C33 | sing | 1.39Å | 1.40Å | Aromatic |
| C28 | C27 | doub | 1.39Å | 1.40Å | Aromatic |
| C37 | C36 | sing | 1.38Å | 1.38Å | Aromatic |
| C32 | C27 | sing | 1.40Å | 1.42Å | Aromatic |
| C32 | C33 | sing | 1.48Å | 1.49Å | |
| C27 | C26 | sing | 1.48Å | 1.49Å | |
| C33 | C34 | doub | 1.39Å | 1.40Å | Aromatic |
| C39 | C26 | doub | 1.39Å | 1.40Å | Aromatic |
| C39 | C40 | sing | 1.38Å | 1.38Å | Aromatic |
| C26 | C25 | sing | 1.39Å | 1.40Å | Aromatic |
| C36 | CL | sing | 1.74Å | 1.74Å | |
| C36 | C35 | doub | 1.38Å | 1.38Å | Aromatic |
| C40 | C41 | doub | 1.38Å | 1.38Å | Aromatic |
| C34 | C35 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | C24 | doub | 1.39Å | 1.40Å | Aromatic |
| C41 | C24 | sing | 1.40Å | 1.39Å | Aromatic |
| C24 | C23 | sing | 1.48Å | 1.48Å | |
| C23 | C22 | doub | 1.40Å | 1.39Å | Aromatic |
| C23 | C42 | sing | 1.39Å | 1.40Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C42 | C43 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C20 | doub | 1.40Å | 1.40Å | Aromatic |
| C43 | C20 | sing | 1.40Å | 1.40Å | Aromatic |
| C20 | C | sing | 1.48Å | 1.49Å | |
| C | O | doub | 1.22Å | 1.22Å | |
| C | N | sing | 1.35Å | 1.42Å | |
| C12 | N | sing | 1.47Å | 1.47Å | |
| C12 | C13 | sing | 1.51Å | 1.51Å | |
| N | C1 | sing | 1.35Å | 1.44Å | |
| C13 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | N1 | sing | 1.35Å | 1.35Å | |
| C1 | O3 | doub | 1.22Å | 1.23Å | |
| N1 | C2 | sing | 1.46Å | 1.46Å | |
| O1 | C11 | doub | 1.21Å | 1.26Å | |
| C18 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.51Å | 1.51Å | |
| C2 | C11 | sing | 1.51Å | 1.54Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C11 | O2 | sing | 1.34Å | 1.26Å | |
| C3 | S | sing | 1.81Å | 1.82Å | |
| S | C4 | sing | 1.81Å | 1.83Å | |
| C4 | C5 | sing | 1.51Å | 1.51Å | |
| C10 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| C17 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| C21 | H12 | sing | 1.08Å | 1.08Å | |
| C22 | H13 | sing | 1.08Å | 1.08Å | |
| C28 | H14 | sing | 1.08Å | 1.08Å | |
| C35 | H15 | sing | 1.08Å | 1.08Å | |
| C34 | H16 | sing | 1.08Å | 1.08Å | |
| C37 | H17 | sing | 1.08Å | 1.08Å | |
| C38 | H18 | sing | 1.08Å | 1.08Å | |
| C31 | H19 | sing | 1.08Å | 1.08Å | |
| C30 | H20 | sing | 1.08Å | 1.08Å | |
| C29 | H21 | sing | 1.08Å | 1.08Å | |
| C25 | H22 | sing | 1.08Å | 1.08Å | |
| C39 | H23 | sing | 1.08Å | 1.08Å | |
| C40 | H24 | sing | 1.08Å | 1.08Å | |
| C41 | H25 | sing | 1.08Å | 1.08Å | |
| C42 | H26 | sing | 1.08Å | 1.08Å | |
| C43 | H27 | sing | 1.08Å | 1.08Å | |
| C12 | H28 | sing | 1.09Å | 1.10Å | |
| C12 | H29 | sing | 1.09Å | 1.10Å | |
| C19 | H30 | sing | 1.08Å | 1.08Å | |
| C18 | H31 | sing | 1.08Å | 1.08Å | |
| C14 | H32 | sing | 1.08Å | 1.08Å | |
| C2 | H33 | sing | 1.09Å | 1.10Å | |
| O2 | H34 | sing | 0.97Å | 0.95Å | |
| C3 | H35 | sing | 1.09Å | 1.10Å | |
| C3 | H36 | sing | 1.09Å | 1.10Å | |
| C9 | H37 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C29 | C30 | C31 | 120.3° | 120.4° |
| C30 | C29 | C28 | 120.3° | 120.4° |
| C29 | C30 | H20 | 119.9° | 119.8° |
| C30 | C29 | H21 | 119.9° | 119.8° |
| C30 | C31 | C32 | 120.8° | 120.0° |
| C30 | C31 | H19 | 119.6° | 120.0° |
| C31 | C30 | H20 | 119.9° | 119.8° |
| C29 | C28 | C27 | 120.7° | 120.0° |
| C29 | C28 | H14 | 119.7° | 120.0° |
| C28 | C29 | H21 | 119.9° | 119.8° |
| C31 | C32 | C27 | 119.0° | 119.7° |
| C31 | C32 | C33 | 117.7° | 120.2° |
| C32 | C31 | H19 | 119.6° | 120.0° |
| C37 | C38 | C33 | 121.2° | 119.9° |
| C38 | C37 | C36 | 119.1° | 120.1° |
| C38 | C37 | H17 | 120.4° | 120.0° |
| C37 | C38 | H18 | 119.4° | 120.1° |
| C38 | C33 | C32 | 120.8° | 120.1° |
| C38 | C33 | C34 | 118.0° | 119.7° |
| C33 | C38 | H18 | 119.4° | 120.0° |
| C28 | C27 | C32 | 119.0° | 119.6° |
| C28 | C27 | C26 | 118.0° | 120.2° |
| C27 | C28 | H14 | 119.6° | 120.0° |
| C37 | C36 | CL | 119.2° | 119.9° |
| C37 | C36 | C35 | 121.3° | 120.2° |
| C36 | C37 | H17 | 120.4° | 119.9° |
| C27 | C32 | C33 | 123.4° | 120.2° |
| C32 | C27 | C26 | 122.9° | 120.2° |
| C32 | C33 | C34 | 121.1° | 120.1° |
| C27 | C26 | C39 | 120.6° | 120.1° |
| C27 | C26 | C25 | 121.0° | 120.0° |
| C33 | C34 | C35 | 121.2° | 119.9° |
| C33 | C34 | H16 | 119.4° | 120.1° |
| C26 | C39 | C40 | 120.6° | 120.1° |
| C39 | C26 | C25 | 118.3° | 119.9° |
| C26 | C39 | H23 | 119.7° | 120.0° |
| C39 | C40 | C41 | 120.3° | 120.3° |
| C40 | C39 | H23 | 119.7° | 119.9° |
| C39 | C40 | H24 | 119.8° | 119.8° |
| C26 | C25 | C24 | 121.8° | 119.7° |
| C26 | C25 | H22 | 119.1° | 120.2° |
| CL | C36 | C35 | 119.3° | 119.9° |
| C36 | C35 | C34 | 119.1° | 120.1° |
| C36 | C35 | H15 | 120.5° | 120.0° |
| C40 | C41 | C24 | 120.6° | 120.1° |
| C41 | C40 | H24 | 119.8° | 119.9° |
| C40 | C41 | H25 | 119.7° | 120.0° |
| C34 | C35 | H15 | 120.5° | 119.9° |
| C35 | C34 | H16 | 119.4° | 120.0° |
| C25 | C24 | C41 | 118.3° | 119.9° |
| C25 | C24 | C23 | 120.9° | 120.1° |
| C24 | C25 | H22 | 119.1° | 120.1° |
| C41 | C24 | C23 | 120.6° | 120.0° |
| C24 | C41 | H25 | 119.7° | 119.9° |
| C24 | C23 | C22 | 121.0° | 120.0° |
| C24 | C23 | C42 | 121.1° | 119.9° |
| C22 | C23 | C42 | 117.8° | 120.1° |
| C23 | C22 | C21 | 121.3° | 120.0° |
| C23 | C22 | H13 | 119.4° | 120.0° |
| C23 | C42 | C43 | 121.3° | 120.0° |
| C23 | C42 | H26 | 119.4° | 120.0° |
| C22 | C21 | C20 | 120.7° | 120.0° |
| C22 | C21 | H12 | 119.6° | 120.0° |
| C21 | C22 | H13 | 119.4° | 120.0° |
| C42 | C43 | C20 | 120.6° | 120.0° |
| C43 | C42 | H26 | 119.3° | 119.9° |
| C42 | C43 | H27 | 119.7° | 120.0° |
| C21 | C20 | C43 | 118.3° | 120.0° |
| C21 | C20 | C | 122.6° | 120.0° |
| C20 | C21 | H12 | 119.6° | 120.0° |
| C43 | C20 | C | 119.1° | 120.0° |
| C20 | C43 | H27 | 119.7° | 120.1° |
| C20 | C | O | 119.3° | 120.0° |
| C20 | C | N | 120.1° | 120.0° |
| O | C | N | 120.6° | 119.9° |
| C | N | C12 | 117.9° | 120.0° |
| C | N | C1 | 124.0° | 120.0° |
| N | C12 | C13 | 113.7° | 109.5° |
| C12 | N | C1 | 118.1° | 120.0° |
| N | C12 | H28 | 108.4° | 109.5° |
| N | C12 | H29 | 108.4° | 109.5° |
| C12 | C13 | C19 | 121.0° | 120.0° |
| C12 | C13 | C14 | 120.7° | 120.0° |
| C13 | C12 | H28 | 108.4° | 109.5° |
| C13 | C12 | H29 | 108.4° | 109.5° |
| N | C1 | N1 | 115.7° | 120.0° |
| N | C1 | O3 | 120.8° | 120.1° |
| C19 | C13 | C14 | 118.1° | 120.0° |
| C13 | C19 | C18 | 120.9° | 120.0° |
| C13 | C19 | H30 | 119.6° | 120.0° |
| C13 | C14 | C15 | 120.9° | 120.0° |
| C13 | C14 | H32 | 119.5° | 120.0° |
| C19 | C18 | C16 | 121.3° | 120.0° |
| C18 | C19 | H30 | 119.6° | 120.0° |
| C19 | C18 | H31 | 119.4° | 120.0° |
| C14 | C15 | C16 | 121.1° | 120.0° |
| C14 | C15 | H8 | 119.5° | 120.0° |
| C15 | C14 | H32 | 119.6° | 120.0° |
| N1 | C1 | O3 | 123.5° | 120.0° |
| C1 | N1 | C2 | 123.7° | 120.0° |
| C1 | N1 | H1 | 118.1° | 120.0° |
| N1 | C2 | C11 | 112.8° | 109.5° |
| N1 | C2 | C3 | 111.1° | 109.5° |
| C2 | N1 | H1 | 118.1° | 120.0° |
| N1 | C2 | H33 | 107.6° | 109.5° |
| O1 | C11 | C2 | 117.2° | 120.0° |
| O1 | C11 | O2 | 124.8° | 120.0° |
| C18 | C16 | C15 | 117.7° | 120.0° |
| C18 | C16 | C17 | 121.2° | 120.0° |
| C16 | C18 | H31 | 119.4° | 120.0° |
| C15 | C16 | C17 | 121.1° | 120.0° |
| C16 | C15 | H8 | 119.4° | 120.0° |
| C16 | C17 | H9 | 109.5° | 109.5° |
| C16 | C17 | H10 | 109.4° | 109.5° |
| C16 | C17 | H11 | 109.5° | 109.5° |
| C11 | C2 | C3 | 111.6° | 109.5° |
| C2 | C11 | O2 | 118.0° | 120.0° |
| C11 | C2 | H33 | 106.6° | 109.5° |
| C2 | C3 | S | 117.5° | 109.5° |
| C3 | C2 | H33 | 106.7° | 109.5° |
| C2 | C3 | H35 | 107.4° | 109.5° |
| C2 | C3 | H36 | 107.4° | 109.5° |
| C11 | O2 | H34 | 109.5° | 117.0° |
| C3 | S | C4 | 106.1° | 103.0° |
| S | C3 | H35 | 107.4° | 109.5° |
| S | C3 | H36 | 107.4° | 109.5° |
| S | C4 | C5 | 118.7° | 109.4° |
| S | C4 | H2 | 107.1° | 109.4° |
| S | C4 | H3 | 107.1° | 109.4° |
| C4 | C5 | C10 | 120.3° | 120.0° |
| C4 | C5 | C6 | 121.2° | 120.0° |
| C5 | C4 | H2 | 107.1° | 109.5° |
| C5 | C4 | H3 | 107.1° | 109.5° |
| C5 | C10 | C9 | 120.7° | 120.0° |
| C10 | C5 | C6 | 118.3° | 120.0° |
| C5 | C10 | H7 | 119.7° | 120.0° |
| C10 | C9 | C8 | 120.3° | 120.0° |
| C9 | C10 | H7 | 119.6° | 120.0° |
| C10 | C9 | H37 | 119.8° | 120.0° |
| C5 | C6 | C7 | 120.9° | 120.0° |
| C5 | C6 | H4 | 119.5° | 120.1° |
| C9 | C8 | C7 | 119.7° | 120.0° |
| C9 | C8 | H6 | 120.2° | 120.0° |
| C8 | C9 | H37 | 119.9° | 120.0° |
| C6 | C7 | C8 | 120.1° | 120.0° |
| C7 | C6 | H4 | 119.5° | 119.9° |
| C6 | C7 | H5 | 120.0° | 120.0° |
| C8 | C7 | H5 | 120.0° | 120.0° |
| C7 | C8 | H6 | 120.1° | 120.0° |
| H2 | C4 | H3 | 109.4° | 109.5° |
| H9 | C17 | H10 | 109.5° | 109.4° |
| H9 | C17 | H11 | 109.5° | 109.4° |
| H10 | C17 | H11 | 109.4° | 109.5° |
| H28 | C12 | H29 | 109.5° | 109.5° |
| H35 | C3 | H36 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C29 | C30 | C31 | H20 | 180.0° | 179.5° |
| C30 | C29 | C28 | H21 | 180.0° | 179.9° |
| C29 | C30 | C31 | C32 | 0.2° | 0.8° |
| C30 | C29 | C28 | C27 | 0.2° | 0.1° |
| C30 | C29 | C28 | H14 | 179.8° | 179.7° |
| C29 | C30 | C31 | H19 | 179.8° | 179.7° |
| C31 | C30 | C29 | C28 | 0.4° | 0.5° |
| C30 | C31 | C32 | H19 | 180.0° | 179.5° |
| C30 | C31 | C32 | C27 | 0.9° | 0.5° |
| C30 | C31 | C32 | C33 | 177.7° | 179.5° |
| C31 | C30 | C29 | H21 | 179.7° | 179.4° |
| C29 | C28 | C27 | H14 | 180.0° | 179.7° |
| C29 | C28 | C27 | C32 | 0.5° | 0.3° |
| C29 | C28 | C27 | C26 | 176.5° | 179.7° |
| C28 | C29 | C30 | H20 | 179.6° | 180.0° |
| C31 | C32 | C33 | C38 | 60.1° | 50.0° |
| C31 | C32 | C27 | C28 | 1.0° | 0.0° |
| C31 | C32 | C27 | C33 | 178.5° | 180.0° |
| C31 | C32 | C27 | C26 | 175.8° | 180.0° |
| C31 | C32 | C33 | C34 | 115.7° | 129.7° |
| C32 | C31 | C30 | H20 | 179.8° | 179.7° |
| C37 | C38 | C33 | H18 | 180.0° | 180.0° |
| C38 | C37 | C36 | H17 | 180.0° | 180.0° |
| C37 | C38 | C33 | C32 | 175.3° | 180.0° |
| C37 | C38 | C33 | C34 | 0.6° | 0.3° |
| C38 | C37 | C36 | CL | 172.5° | 180.0° |
| C38 | C37 | C36 | C35 | 2.1° | 0.3° |
| C33 | C38 | C37 | C36 | 1.7° | 0.0° |
| C38 | C33 | C32 | C27 | 121.4° | 130.0° |
| C38 | C33 | C32 | C34 | 175.8° | 179.7° |
| C38 | C33 | C34 | C35 | 0.1° | 0.3° |
| C38 | C33 | C34 | H16 | 180.0° | 179.8° |
| C33 | C38 | C37 | H17 | 178.3° | 180.0° |
| C28 | C27 | C32 | C26 | 176.9° | 180.0° |
| C28 | C27 | C32 | C33 | 177.4° | 180.0° |
| C28 | C27 | C26 | C39 | 121.9° | 129.9° |
| C28 | C27 | C26 | C25 | 62.1° | 50.0° |
| C27 | C28 | C29 | H21 | 179.8° | 180.0° |
| C37 | C36 | CL | C35 | 174.7° | 179.7° |
| C37 | C36 | C35 | C34 | 1.4° | 0.3° |
| C37 | C36 | C35 | H15 | 178.6° | 179.7° |
| C36 | C37 | C38 | H18 | 178.3° | 180.0° |
| C27 | C32 | C33 | C34 | 62.8° | 50.3° |
| C32 | C27 | C26 | C39 | 55.0° | 50.1° |
| C32 | C27 | C26 | C25 | 121.0° | 130.0° |
| C32 | C27 | C28 | H14 | 179.5° | 180.0° |
| C27 | C32 | C31 | H19 | 179.1° | 180.0° |
| C33 | C32 | C27 | C26 | 5.7° | 0.0° |
| C32 | C33 | C34 | C35 | 176.0° | 180.0° |
| C32 | C33 | C34 | H16 | 4.0° | 0.1° |
| C32 | C33 | C38 | H18 | 4.7° | 0.0° |
| C33 | C32 | C31 | H19 | 2.4° | 0.0° |
| C27 | C26 | C39 | C25 | 176.1° | 179.9° |
| C27 | C26 | C39 | C40 | 175.4° | 179.7° |
| C27 | C26 | C25 | C24 | 174.5° | 180.0° |
| C26 | C27 | C28 | H14 | 3.5° | 0.0° |
| C27 | C26 | C25 | H22 | 5.5° | 0.0° |
| C27 | C26 | C39 | H23 | 4.5° | 0.1° |
| C33 | C34 | C35 | C36 | 0.3° | 0.0° |
| C33 | C34 | C35 | H16 | 180.0° | 179.9° |
| C33 | C34 | C35 | H15 | 179.7° | 180.0° |
| C34 | C33 | C38 | H18 | 179.4° | 179.7° |
| C26 | C39 | C40 | H23 | 180.0° | 179.7° |
| C26 | C39 | C40 | C41 | 0.1° | 0.3° |
| C39 | C26 | C25 | C24 | 1.6° | 0.0° |
| C39 | C26 | C25 | H22 | 178.4° | 180.0° |
| C26 | C39 | C40 | H24 | 179.9° | 180.0° |
| C40 | C39 | C26 | C25 | 0.7° | 0.3° |
| C39 | C40 | C41 | H24 | 180.0° | 179.7° |
| C39 | C40 | C41 | C24 | 0.5° | 0.0° |
| C39 | C40 | C41 | H25 | 179.5° | 180.0° |
| C26 | C25 | C24 | H22 | 180.0° | 180.0° |
| C26 | C25 | C24 | C41 | 1.9° | 0.3° |
| C26 | C25 | C24 | C23 | 173.2° | 180.0° |
| C25 | C26 | C39 | H23 | 179.3° | 180.0° |
| CL | C36 | C35 | C34 | 173.1° | 180.0° |
| CL | C36 | C35 | H15 | 6.9° | 0.0° |
| CL | C36 | C37 | H17 | 7.5° | 0.0° |
| C36 | C35 | C34 | H15 | 180.0° | 180.0° |
| C36 | C35 | C34 | H16 | 179.7° | 179.9° |
| C35 | C36 | C37 | H17 | 177.9° | 179.7° |
| C40 | C41 | C24 | C25 | 1.3° | 0.3° |
| C40 | C41 | C24 | H25 | 180.0° | 180.0° |
| C40 | C41 | C24 | C23 | 173.8° | 180.0° |
| C41 | C40 | C39 | H23 | 179.9° | 180.0° |
| C25 | C24 | C41 | C23 | 175.1° | 179.7° |
| C25 | C24 | C23 | C22 | 146.5° | 180.0° |
| C25 | C24 | C23 | C42 | 38.3° | 0.1° |
| C25 | C24 | C41 | H25 | 178.6° | 179.7° |
| C41 | C24 | C23 | C22 | 38.5° | 0.3° |
| C41 | C24 | C23 | C42 | 136.7° | 179.8° |
| C41 | C24 | C25 | H22 | 178.1° | 179.7° |
| C24 | C41 | C40 | H24 | 179.5° | 179.7° |
| C24 | C23 | C22 | C42 | 175.4° | 179.9° |
| C24 | C23 | C22 | C21 | 174.1° | 180.0° |
| C24 | C23 | C42 | C43 | 174.5° | 179.8° |
| C24 | C23 | C22 | H13 | 5.9° | 0.0° |
| C23 | C24 | C25 | H22 | 6.8° | 0.0° |
| C23 | C24 | C41 | H25 | 6.3° | 0.0° |
| C24 | C23 | C42 | H26 | 5.5° | 0.0° |
| C23 | C22 | C21 | H13 | 180.0° | 180.0° |
| C22 | C23 | C42 | C43 | 0.9° | 0.2° |
| C23 | C22 | C21 | C20 | 0.5° | 0.0° |
| C23 | C22 | C21 | H12 | 179.5° | 180.0° |
| C22 | C23 | C42 | H26 | 179.1° | 180.0° |
| C42 | C23 | C22 | C21 | 1.3° | 0.0° |
| C23 | C42 | C43 | H26 | 180.0° | 179.8° |
| C23 | C42 | C43 | C20 | 0.3° | 0.4° |
| C42 | C23 | C22 | H13 | 178.7° | 180.0° |
| C23 | C42 | C43 | H27 | 179.8° | 180.0° |
| C22 | C21 | C20 | H12 | 180.0° | 180.0° |
| C22 | C21 | C20 | C43 | 0.7° | 0.2° |
| C22 | C21 | C20 | C | 178.9° | 180.0° |
| C42 | C43 | C20 | C21 | 1.0° | 0.4° |
| C42 | C43 | C20 | H27 | 180.0° | 179.5° |
| C42 | C43 | C20 | C | 178.6° | 179.8° |
| C21 | C20 | C43 | C | 179.6° | 179.8° |
| C21 | C20 | C | O | 134.3° | 29.3° |
| C21 | C20 | C | N | 49.4° | 150.8° |
| C20 | C21 | C22 | H13 | 179.5° | 180.0° |
| C21 | C20 | C43 | H27 | 179.0° | 180.0° |
| C43 | C20 | C | O | 46.1° | 150.5° |
| C43 | C20 | C | N | 130.2° | 29.5° |
| C43 | C20 | C21 | H12 | 179.3° | 179.8° |
| C20 | C43 | C42 | H26 | 179.7° | 179.8° |
| C20 | C | O | N | 176.3° | 180.0° |
| C20 | C | N | C12 | 24.2° | 6.4° |
| C20 | C | N | C1 | 159.3° | 173.6° |
| C | C20 | C21 | H12 | 1.1° | 0.0° |
| C | C20 | C43 | H27 | 1.4° | 0.2° |
| O | C | N | C12 | 152.1° | 173.6° |
| O | C | N | C1 | 24.3° | 6.4° |
| C | N | C12 | C1 | 176.6° | 180.0° |
| C | N | C12 | C13 | 104.8° | 96.2° |
| C | N | C1 | N1 | 17.8° | 180.0° |
| C | N | C1 | O3 | 161.1° | 0.0° |
| C | N | C12 | H28 | 134.6° | 23.8° |
| C | N | C12 | H29 | 15.8° | 143.8° |
| N | C12 | C13 | H28 | 120.6° | 120.0° |
| N | C12 | C13 | H29 | 120.6° | 120.0° |
| N | C12 | C13 | C19 | 42.4° | 48.5° |
| N | C12 | C13 | C14 | 132.9° | 131.8° |
| C12 | N | C1 | N1 | 165.8° | 0.1° |
| C12 | N | C1 | O3 | 15.4° | 180.0° |
| N | C12 | H28 | H29 | 118.1° | 120.0° |
| C13 | C12 | N | C1 | 71.9° | 83.8° |
| C12 | C13 | C19 | C14 | 175.4° | 179.7° |
| C12 | C13 | C19 | C18 | 173.4° | 179.7° |
| C12 | C13 | C14 | C15 | 173.6° | 179.7° |
| C13 | C12 | H28 | H29 | 118.1° | 120.0° |
| C12 | C13 | C19 | H30 | 6.6° | 0.3° |
| C12 | C13 | C14 | H32 | 6.4° | 0.3° |
| N | C1 | N1 | O3 | 178.9° | 179.9° |
| N | C1 | N1 | C2 | 169.0° | 180.0° |
| N | C1 | N1 | H1 | 11.0° | 0.2° |
| C1 | N | C12 | H28 | 48.7° | 156.3° |
| C1 | N | C12 | H29 | 167.5° | 36.2° |
| C13 | C19 | C18 | H30 | 180.0° | 180.0° |
| C19 | C13 | C14 | C15 | 1.8° | 0.0° |
| C13 | C19 | C18 | C16 | 1.0° | 0.0° |
| C19 | C13 | C12 | H28 | 163.0° | 168.5° |
| C19 | C13 | C12 | H29 | 78.2° | 71.4° |
| C13 | C19 | C18 | H31 | 179.0° | 180.0° |
| C19 | C13 | C14 | H32 | 178.2° | 180.0° |
| C14 | C13 | C19 | C18 | 2.0° | 0.0° |
| C13 | C14 | C15 | H32 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.6° | 0.0° |
| C13 | C14 | C15 | H8 | 179.4° | 180.0° |
| C14 | C13 | C12 | H28 | 12.3° | 11.8° |
| C14 | C13 | C12 | H29 | 106.5° | 108.3° |
| C14 | C13 | C19 | H30 | 178.0° | 180.0° |
| C19 | C18 | C16 | H31 | 180.0° | 180.0° |
| C19 | C18 | C16 | C15 | 0.3° | 0.0° |
| C19 | C18 | C16 | C17 | 179.5° | 180.0° |
| C14 | C15 | C16 | C18 | 0.5° | 0.0° |
| C14 | C15 | C16 | H8 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 179.7° | 180.0° |
| C1 | N1 | C2 | H1 | 180.0° | 179.8° |
| C1 | N1 | C2 | C11 | 106.9° | 85.2° |
| C1 | N1 | C2 | C3 | 126.9° | 154.7° |
| C1 | N1 | C2 | H33 | 10.4° | 34.8° |
| O3 | C1 | N1 | C2 | 9.9° | 0.1° |
| O3 | C1 | N1 | H1 | 170.1° | 179.7° |
| N1 | C2 | C11 | O1 | 15.7° | 0.0° |
| N1 | C2 | C11 | C3 | 126.0° | 120.0° |
| N1 | C2 | C11 | H33 | 117.9° | 120.0° |
| N1 | C2 | C3 | H33 | 117.0° | 120.0° |
| N1 | C2 | C11 | O2 | 162.6° | 180.0° |
| N1 | C2 | C3 | S | 84.9° | 60.0° |
| N1 | C2 | C3 | H35 | 36.2° | 60.0° |
| N1 | C2 | C3 | H36 | 154.0° | 180.0° |
| O1 | C11 | C2 | O2 | 178.3° | 180.0° |
| O1 | C11 | C2 | C3 | 110.2° | 120.0° |
| O1 | C11 | C2 | H33 | 133.7° | 120.0° |
| O1 | C11 | O2 | H34 | 0.0° | 0.0° |
| C18 | C16 | C15 | C17 | 179.3° | 180.0° |
| C18 | C16 | C15 | H8 | 179.6° | 180.0° |
| C18 | C16 | C17 | H9 | 90.4° | 90.0° |
| C18 | C16 | C17 | H10 | 149.6° | 29.9° |
| C18 | C16 | C17 | H11 | 29.6° | 150.0° |
| C16 | C18 | C19 | H30 | 179.0° | 180.0° |
| C15 | C16 | C17 | H9 | 90.4° | 90.0° |
| C15 | C16 | C17 | H10 | 29.6° | 150.0° |
| C15 | C16 | C17 | H11 | 149.6° | 30.0° |
| C15 | C16 | C18 | H31 | 179.8° | 180.0° |
| C16 | C15 | C14 | H32 | 179.4° | 180.0° |
| C17 | C16 | C15 | H8 | 0.3° | 0.0° |
| C16 | C17 | H9 | H10 | 120.0° | 119.9° |
| C16 | C17 | H9 | H11 | 120.0° | 120.0° |
| C16 | C17 | H10 | H11 | 120.0° | 120.1° |
| C17 | C16 | C18 | H31 | 0.5° | 0.0° |
| C11 | C2 | C3 | H33 | 116.1° | 120.0° |
| C11 | C2 | C3 | S | 148.2° | 180.0° |
| C11 | C2 | N1 | H1 | 73.1° | 95.0° |
| C2 | C11 | O2 | H34 | 178.2° | 180.0° |
| C11 | C2 | C3 | H35 | 90.6° | 60.0° |
| C11 | C2 | C3 | H36 | 27.1° | 60.0° |
| C3 | C2 | C11 | O2 | 71.5° | 60.0° |
| C2 | C3 | S | H35 | 121.1° | 120.0° |
| C2 | C3 | S | H36 | 121.1° | 120.1° |
| C2 | C3 | S | C4 | 9.4° | 179.9° |
| C3 | C2 | N1 | H1 | 53.1° | 25.0° |
| C2 | C3 | H35 | H36 | 116.3° | 120.0° |
| O2 | C11 | C2 | H33 | 44.6° | 60.0° |
| C3 | S | C4 | C5 | 161.0° | 180.0° |
| C3 | S | C4 | H2 | 39.7° | 60.0° |
| C3 | S | C4 | H3 | 77.7° | 60.0° |
| S | C3 | C2 | H33 | 32.2° | 60.0° |
| S | C3 | H35 | H36 | 116.3° | 120.0° |
| S | C4 | C5 | H2 | 121.3° | 119.9° |
| S | C4 | C5 | H3 | 121.3° | 120.0° |
| S | C4 | C5 | C10 | 177.0° | 90.3° |
| S | C4 | C5 | C6 | 8.3° | 90.0° |
| S | C4 | H2 | H3 | 115.8° | 120.0° |
| C4 | S | C3 | H35 | 111.7° | 60.0° |
| C4 | S | C3 | H36 | 130.6° | 60.0° |
| C4 | C5 | C10 | C6 | 174.9° | 179.7° |
| C4 | C5 | C10 | C9 | 172.3° | 179.8° |
| C4 | C5 | C6 | C7 | 172.3° | 180.0° |
| C5 | C4 | H2 | H3 | 115.8° | 120.1° |
| C4 | C5 | C6 | H4 | 7.8° | 0.0° |
| C4 | C5 | C10 | H7 | 7.6° | 0.0° |
| C5 | C10 | C9 | H7 | 180.0° | 179.8° |
| C5 | C10 | C9 | C8 | 0.6° | 0.6° |
| C10 | C5 | C6 | C7 | 2.6° | 0.2° |
| C10 | C5 | C4 | H2 | 61.7° | 29.7° |
| C10 | C5 | C4 | H3 | 55.6° | 149.8° |
| C10 | C5 | C6 | H4 | 177.4° | 179.8° |
| C5 | C10 | C9 | H37 | 179.5° | 180.0° |
| C9 | C10 | C5 | C6 | 2.5° | 0.5° |
| C10 | C9 | C8 | H37 | 180.0° | 179.4° |
| C10 | C9 | C8 | C7 | 1.5° | 0.3° |
| C10 | C9 | C8 | H6 | 178.5° | 179.8° |
| C5 | C6 | C7 | H4 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.6° | 0.0° |
| C6 | C5 | C4 | H2 | 113.0° | 150.0° |
| C6 | C5 | C4 | H3 | 129.6° | 29.9° |
| C5 | C6 | C7 | H5 | 179.4° | 180.0° |
| C6 | C5 | C10 | H7 | 177.5° | 179.7° |
| C9 | C8 | C7 | C6 | 1.4° | 0.0° |
| C9 | C8 | C7 | H6 | 180.0° | 179.9° |
| C9 | C8 | C7 | H5 | 178.6° | 179.9° |
| C8 | C9 | C10 | H7 | 179.5° | 179.7° |
| C6 | C7 | C8 | H5 | 180.0° | 180.0° |
| C6 | C7 | C8 | H6 | 178.6° | 179.9° |
| C8 | C7 | C6 | H4 | 179.4° | 180.0° |
| C7 | C8 | C9 | H37 | 178.5° | 179.7° |
| H1 | N1 | C2 | H33 | 169.6° | 145.0° |
| H4 | C6 | C7 | H5 | 0.6° | 0.0° |
| H5 | C7 | C8 | H6 | 1.4° | 0.0° |
| H6 | C8 | C9 | H37 | 1.5° | 0.4° |
| H7 | C10 | C9 | H37 | 0.5° | 0.3° |
| H8 | C15 | C14 | H32 | 0.6° | 0.0° |
| H9 | C17 | H10 | H11 | 120.0° | 120.0° |
| H12 | C21 | C22 | H13 | 0.5° | 0.0° |
| H14 | C28 | C29 | H21 | 0.2° | 0.4° |
| H15 | C35 | C34 | H16 | 0.3° | 0.0° |
| H17 | C37 | C38 | H18 | 1.7° | 0.0° |
| H19 | C31 | C30 | H20 | 0.2° | 0.2° |
| H20 | C30 | C29 | H21 | 0.3° | 0.1° |
| H23 | C39 | C40 | H24 | 0.1° | 0.3° |
| H24 | C40 | C41 | H25 | 0.5° | 0.2° |
| H26 | C42 | C43 | H27 | 0.3° | 0.2° |
| H30 | C19 | C18 | H31 | 1.0° | 0.0° |
| H33 | C2 | C3 | H35 | 153.3° | 180.0° |
| H33 | C2 | C3 | H36 | 89.0° | 60.0° |
