9VE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C29 | sing | 1.74Å | 1.72Å | |
| F1 | C | sing | 1.40Å | 1.33Å | |
| F | C | sing | 1.40Å | 1.35Å | |
| C | O | sing | 1.43Å | 1.46Å | |
| C31 | C30 | doub | 1.38Å | 1.38Å | Aromatic |
| C31 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C30 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| C29 | C28 | doub | 1.38Å | 1.39Å | Aromatic |
| C29 | C25 | sing | 1.39Å | 1.40Å | Aromatic |
| C28 | N2 | sing | 1.32Å | 1.35Å | Aromatic |
| C24 | C25 | sing | 1.51Å | 1.52Å | |
| C24 | C9 | sing | 1.53Å | 1.54Å | |
| C1 | O | sing | 1.36Å | 1.39Å | |
| C1 | C2 | doub | 1.39Å | 1.41Å | Aromatic |
| C8 | C9 | sing | 1.51Å | 1.51Å | |
| C8 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| C25 | C26 | doub | 1.39Å | 1.44Å | Aromatic |
| C9 | O2 | sing | 1.45Å | 1.45Å | |
| N2 | O7 | sing | 1.42Å | 1.35Å | |
| N2 | C27 | doub | 1.32Å | 1.35Å | Aromatic |
| O6 | C10 | doub | 1.21Å | 1.21Å | |
| C2 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | O1 | sing | 1.36Å | 1.38Å | |
| C26 | C27 | sing | 1.38Å | 1.41Å | Aromatic |
| C26 | CL | sing | 1.74Å | 1.73Å | |
| O2 | C10 | sing | 1.34Å | 1.32Å | |
| C10 | C11 | sing | 1.51Å | 1.53Å | |
| O1 | C3 | sing | 1.43Å | 1.44Å | |
| O4 | S | doub | 1.42Å | 1.44Å | |
| C11 | C23 | sing | 1.54Å | 1.55Å | |
| C11 | N | sing | 1.47Å | 1.46Å | |
| C3 | C4 | sing | 1.53Å | 1.49Å | |
| C23 | C22 | sing | 1.55Å | 1.50Å | |
| N | S | sing | 1.66Å | 1.63Å | |
| N | C21 | sing | 1.47Å | 1.48Å | |
| C22 | C21 | sing | 1.55Å | 1.53Å | |
| S | O5 | doub | 1.42Å | 1.42Å | |
| S | C12 | sing | 1.76Å | 1.75Å | |
| C4 | C6 | sing | 1.53Å | 1.49Å | |
| C4 | C5 | sing | 1.53Å | 1.49Å | |
| C6 | C5 | sing | 1.53Å | 1.49Å | |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.40Å | 1.39Å | Aromatic |
| C12 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| O3 | C15 | doub | 1.21Å | 1.22Å | |
| C15 | C14 | sing | 1.48Å | 1.49Å | |
| C15 | N1 | sing | 1.35Å | 1.34Å | |
| C14 | C18 | doub | 1.40Å | 1.40Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| N1 | C16 | sing | 1.47Å | 1.45Å | |
| N1 | C17 | sing | 1.47Å | 1.46Å | |
| C18 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.08Å | 1.08Å | |
| O7 | H10 | sing | 0.97Å | 0.95Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| C18 | H20 | sing | 1.08Å | 1.08Å | |
| C19 | H21 | sing | 1.08Å | 1.08Å | |
| C20 | H22 | sing | 1.08Å | 1.08Å | |
| C21 | H23 | sing | 1.09Å | 1.10Å | |
| C21 | H24 | sing | 1.09Å | 1.10Å | |
| C22 | H25 | sing | 1.09Å | 1.10Å | |
| C22 | H26 | sing | 1.09Å | 1.10Å | |
| C23 | H27 | sing | 1.09Å | 1.10Å | |
| C23 | H28 | sing | 1.09Å | 1.10Å | |
| C24 | H29 | sing | 1.09Å | 1.10Å | |
| C24 | H30 | sing | 1.09Å | 1.10Å | |
| C27 | H31 | sing | 1.08Å | 1.08Å | |
| C28 | H32 | sing | 1.08Å | 1.08Å | |
| C30 | H33 | sing | 1.08Å | 1.08Å | |
| C31 | H34 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C29 | C28 | 118.5° | 120.4° |
| CL1 | C29 | C25 | 121.1° | 120.4° |
| F1 | C | F | 113.8° | 109.5° |
| F1 | C | O | 108.7° | 109.5° |
| F1 | C | H1 | 110.7° | 109.5° |
| F | C | O | 104.3° | 109.4° |
| F | C | H1 | 110.4° | 109.5° |
| C | O | C1 | 122.1° | 117.0° |
| O | C | H1 | 108.7° | 109.5° |
| C30 | C31 | C1 | 119.5° | 119.9° |
| C31 | C30 | C8 | 121.5° | 120.2° |
| C31 | C30 | H33 | 119.2° | 119.9° |
| C30 | C31 | H34 | 120.2° | 120.0° |
| C31 | C1 | O | 126.1° | 120.0° |
| C31 | C1 | C2 | 120.0° | 119.9° |
| C1 | C31 | H34 | 120.2° | 120.1° |
| C30 | C8 | C9 | 120.8° | 119.9° |
| C30 | C8 | C7 | 119.0° | 120.2° |
| C8 | C30 | H33 | 119.2° | 119.9° |
| C28 | C29 | C25 | 120.3° | 119.2° |
| C29 | C28 | N2 | 120.4° | 120.8° |
| C29 | C28 | H32 | 119.8° | 119.6° |
| C29 | C25 | C24 | 121.6° | 120.8° |
| C29 | C25 | C26 | 117.8° | 118.4° |
| C28 | N2 | O7 | 118.4° | 119.1° |
| C28 | N2 | C27 | 122.4° | 121.7° |
| N2 | C28 | H32 | 119.8° | 119.6° |
| C25 | C24 | C9 | 110.2° | 109.5° |
| C24 | C25 | C26 | 120.6° | 120.8° |
| C25 | C24 | H29 | 109.3° | 109.5° |
| C25 | C24 | H30 | 109.3° | 109.5° |
| C24 | C9 | C8 | 115.2° | 109.4° |
| C24 | C9 | O2 | 110.0° | 109.5° |
| C24 | C9 | H11 | 107.8° | 109.5° |
| C9 | C24 | H29 | 109.3° | 109.5° |
| C9 | C24 | H30 | 109.3° | 109.5° |
| O | C1 | C2 | 113.9° | 120.1° |
| C1 | C2 | C7 | 120.4° | 119.8° |
| C1 | C2 | O1 | 114.9° | 120.1° |
| C9 | C8 | C7 | 120.2° | 119.9° |
| C8 | C9 | O2 | 106.8° | 109.5° |
| C8 | C9 | H11 | 108.1° | 109.5° |
| C8 | C7 | C2 | 119.6° | 120.0° |
| C8 | C7 | H9 | 120.2° | 120.0° |
| C25 | C26 | C27 | 119.6° | 119.2° |
| C25 | C26 | CL | 120.4° | 120.4° |
| C9 | O2 | C10 | 120.7° | 117.0° |
| O2 | C9 | H11 | 108.8° | 109.5° |
| O7 | N2 | C27 | 119.0° | 119.2° |
| N2 | O7 | H10 | 109.5° | 114.0° |
| N2 | C27 | C26 | 119.4° | 120.8° |
| N2 | C27 | H31 | 120.3° | 119.6° |
| O6 | C10 | O2 | 125.7° | 120.0° |
| O6 | C10 | C11 | 126.0° | 120.0° |
| C7 | C2 | O1 | 124.7° | 120.1° |
| C2 | C7 | H9 | 120.2° | 120.0° |
| C2 | O1 | C3 | 112.7° | 117.0° |
| C27 | C26 | CL | 120.0° | 120.4° |
| C26 | C27 | H31 | 120.3° | 119.7° |
| O2 | C10 | C11 | 108.1° | 120.0° |
| C10 | C11 | C23 | 111.9° | 109.9° |
| C10 | C11 | N | 116.8° | 109.9° |
| C10 | C11 | H12 | 107.9° | 109.9° |
| O1 | C3 | C4 | 110.6° | 109.5° |
| O1 | C3 | H2 | 109.2° | 109.5° |
| O1 | C3 | H3 | 109.2° | 109.5° |
| O4 | S | N | 106.1° | 106.4° |
| O4 | S | O5 | 121.9° | 123.2° |
| O4 | S | C12 | 106.4° | 106.4° |
| C23 | C11 | N | 103.4° | 107.3° |
| C11 | C23 | C22 | 103.6° | 102.9° |
| C23 | C11 | H12 | 107.7° | 110.0° |
| C11 | C23 | H27 | 110.9° | 110.7° |
| C11 | C23 | H28 | 110.9° | 110.7° |
| C11 | N | S | 124.2° | 125.7° |
| C11 | N | C21 | 113.7° | 108.7° |
| N | C11 | H12 | 108.8° | 109.8° |
| C3 | C4 | C6 | 116.3° | 117.5° |
| C3 | C4 | C5 | 116.4° | 117.5° |
| C4 | C3 | H2 | 109.2° | 109.5° |
| C4 | C3 | H3 | 109.2° | 109.5° |
| C3 | C4 | H4 | 117.3° | 115.6° |
| C23 | C22 | C21 | 106.6° | 101.7° |
| C23 | C22 | H25 | 110.2° | 110.9° |
| C23 | C22 | H26 | 110.2° | 111.1° |
| C22 | C23 | H27 | 110.9° | 110.9° |
| C22 | C23 | H28 | 110.9° | 110.6° |
| S | N | C21 | 121.0° | 125.6° |
| N | S | O5 | 108.4° | 106.4° |
| N | S | C12 | 103.4° | 107.2° |
| N | C21 | C22 | 101.4° | 104.8° |
| N | C21 | H23 | 111.4° | 110.4° |
| N | C21 | H24 | 111.4° | 110.3° |
| C22 | C21 | H23 | 111.4° | 110.3° |
| C22 | C21 | H24 | 111.5° | 110.5° |
| C21 | C22 | H25 | 110.2° | 111.0° |
| C21 | C22 | H26 | 110.2° | 111.0° |
| O5 | S | C12 | 109.2° | 106.4° |
| S | C12 | C13 | 118.9° | 119.9° |
| S | C12 | C20 | 119.2° | 119.9° |
| C6 | C4 | C5 | 60.0° | 60.0° |
| C4 | C6 | C5 | 60.0° | 60.0° |
| C6 | C4 | H4 | 117.2° | 117.5° |
| C4 | C6 | H7 | 120.0° | 117.4° |
| C4 | C6 | H8 | 120.0° | 117.6° |
| C4 | C5 | C6 | 59.9° | 60.0° |
| C5 | C4 | H4 | 117.1° | 117.5° |
| C4 | C5 | H5 | 120.0° | 117.5° |
| C4 | C5 | H6 | 120.0° | 117.5° |
| C6 | C5 | H5 | 120.0° | 117.5° |
| C6 | C5 | H6 | 120.0° | 117.6° |
| C5 | C6 | H7 | 120.0° | 117.4° |
| C5 | C6 | H8 | 120.0° | 117.6° |
| C12 | C13 | C14 | 119.5° | 119.8° |
| C13 | C12 | C20 | 121.8° | 120.2° |
| C12 | C13 | H13 | 120.2° | 120.1° |
| C13 | C14 | C15 | 120.3° | 120.1° |
| C13 | C14 | C18 | 119.1° | 119.7° |
| C14 | C13 | H13 | 120.3° | 120.1° |
| C12 | C20 | C19 | 118.8° | 120.3° |
| C12 | C20 | H22 | 120.6° | 119.9° |
| O3 | C15 | C14 | 118.2° | 120.0° |
| O3 | C15 | N1 | 121.0° | 120.0° |
| C14 | C15 | N1 | 120.7° | 120.0° |
| C15 | C14 | C18 | 119.7° | 120.1° |
| C15 | N1 | C16 | 119.0° | 120.0° |
| C15 | N1 | C17 | 124.5° | 120.0° |
| C14 | C18 | C19 | 120.7° | 119.8° |
| C14 | C18 | H20 | 119.7° | 120.1° |
| C20 | C19 | C18 | 120.1° | 120.1° |
| C20 | C19 | H21 | 119.9° | 119.9° |
| C19 | C20 | H22 | 120.6° | 119.8° |
| C16 | N1 | C17 | 116.2° | 119.9° |
| N1 | C16 | H14 | 109.5° | 109.5° |
| N1 | C16 | H15 | 109.5° | 109.4° |
| N1 | C16 | H16 | 109.5° | 109.5° |
| N1 | C17 | H17 | 109.5° | 109.5° |
| N1 | C17 | H18 | 109.5° | 109.4° |
| N1 | C17 | H19 | 109.5° | 109.5° |
| C19 | C18 | H20 | 119.7° | 120.1° |
| C18 | C19 | H21 | 119.9° | 120.0° |
| H2 | C3 | H3 | 109.5° | 109.5° |
| H5 | C5 | H6 | 109.5° | 115.5° |
| H7 | C6 | H8 | 109.5° | 115.6° |
| H14 | C16 | H15 | 109.5° | 109.5° |
| H14 | C16 | H16 | 109.4° | 109.5° |
| H15 | C16 | H16 | 109.5° | 109.4° |
| H17 | C17 | H18 | 109.5° | 109.4° |
| H17 | C17 | H19 | 109.5° | 109.5° |
| H18 | C17 | H19 | 109.4° | 109.5° |
| H23 | C21 | H24 | 109.5° | 110.4° |
| H25 | C22 | H26 | 109.4° | 110.8° |
| H27 | C23 | H28 | 109.5° | 110.7° |
| H29 | C24 | H30 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C29 | C28 | C25 | 176.2° | 180.0° |
| CL1 | C29 | C28 | N2 | 175.5° | 180.0° |
| CL1 | C29 | C25 | C24 | 5.5° | 0.1° |
| CL1 | C29 | C25 | C26 | 177.4° | 179.7° |
| CL1 | C29 | C28 | H32 | 4.5° | 0.0° |
| F1 | C | F | O | 118.2° | 120.0° |
| F1 | C | F | H1 | 125.2° | 120.0° |
| F1 | C | O | H1 | 120.6° | 120.0° |
| F1 | C | O | C1 | 50.9° | 60.0° |
| F | C | O | H1 | 117.8° | 120.0° |
| F | C | O | C1 | 70.8° | 60.0° |
| C | O | C1 | C31 | 11.7° | 0.2° |
| C | O | C1 | C2 | 168.7° | 180.0° |
| C30 | C31 | C1 | H34 | 180.0° | 179.6° |
| C31 | C30 | C8 | H33 | 180.0° | 179.7° |
| C30 | C31 | C1 | O | 179.5° | 179.7° |
| C30 | C31 | C1 | C2 | 0.0° | 0.5° |
| C31 | C30 | C8 | C9 | 179.0° | 179.7° |
| C31 | C30 | C8 | C7 | 0.6° | 0.2° |
| C1 | C31 | C30 | C8 | 0.9° | 0.5° |
| C31 | C1 | O | C2 | 179.5° | 179.8° |
| C31 | C1 | C2 | C7 | 1.3° | 0.2° |
| C31 | C1 | C2 | O1 | 179.8° | 179.7° |
| C1 | C31 | C30 | H33 | 179.1° | 179.8° |
| C30 | C8 | C9 | C24 | 57.2° | 85.0° |
| C30 | C8 | C9 | C7 | 178.4° | 179.9° |
| C30 | C8 | C9 | O2 | 179.7° | 35.0° |
| C30 | C8 | C7 | C2 | 0.7° | 0.1° |
| C30 | C8 | C7 | H9 | 179.3° | 180.0° |
| C30 | C8 | C9 | H11 | 63.4° | 155.0° |
| C8 | C30 | C31 | H34 | 179.1° | 179.9° |
| C29 | C28 | N2 | H32 | 180.0° | 179.9° |
| C28 | C29 | C25 | C24 | 178.3° | 179.9° |
| C28 | C29 | C25 | C26 | 1.3° | 0.3° |
| C29 | C28 | N2 | O7 | 172.9° | 179.9° |
| C29 | C28 | N2 | C27 | 2.5° | 0.3° |
| C25 | C29 | C28 | N2 | 0.8° | 0.0° |
| C29 | C25 | C24 | C26 | 176.9° | 179.7° |
| C29 | C25 | C24 | C9 | 82.0° | 89.2° |
| C29 | C25 | C26 | C27 | 1.8° | 0.3° |
| C29 | C25 | C26 | CL | 179.5° | 179.7° |
| C29 | C25 | C24 | H29 | 38.1° | 150.8° |
| C29 | C25 | C24 | H30 | 157.9° | 30.9° |
| C25 | C29 | C28 | H32 | 179.2° | 180.0° |
| C28 | N2 | O7 | C27 | 175.5° | 179.8° |
| C28 | N2 | C27 | C26 | 1.9° | 0.2° |
| C28 | N2 | O7 | H10 | 180.0° | 90.2° |
| C28 | N2 | C27 | H31 | 178.1° | 179.8° |
| C25 | C24 | C9 | H29 | 120.1° | 120.0° |
| C25 | C24 | C9 | H30 | 120.1° | 120.1° |
| C25 | C24 | C9 | C8 | 174.5° | 177.7° |
| C25 | C24 | C9 | O2 | 53.7° | 62.3° |
| C24 | C25 | C26 | C27 | 178.8° | 180.0° |
| C24 | C25 | C26 | CL | 2.4° | 0.0° |
| C25 | C24 | C9 | H11 | 64.8° | 57.7° |
| C25 | C24 | H29 | H30 | 119.7° | 119.9° |
| C24 | C9 | C8 | O2 | 122.5° | 120.0° |
| C24 | C9 | C8 | H11 | 120.5° | 120.0° |
| C24 | C9 | C8 | C7 | 121.2° | 95.0° |
| C9 | C24 | C25 | C26 | 101.0° | 90.5° |
| C24 | C9 | O2 | H11 | 117.9° | 120.0° |
| C24 | C9 | O2 | C10 | 128.6° | 119.4° |
| C9 | C24 | H29 | H30 | 119.7° | 120.0° |
| O | C1 | C2 | C7 | 179.1° | 180.0° |
| O | C1 | C2 | O1 | 0.7° | 0.1° |
| C1 | O | C | H1 | 171.4° | 180.0° |
| O | C1 | C31 | H34 | 0.5° | 0.1° |
| C1 | C2 | C7 | C8 | 1.7° | 0.1° |
| C1 | C2 | C7 | O1 | 178.3° | 179.9° |
| C1 | C2 | O1 | C3 | 163.9° | 180.0° |
| C1 | C2 | C7 | H9 | 178.3° | 180.0° |
| C2 | C1 | C31 | H34 | 180.0° | 179.9° |
| C8 | C9 | O2 | H11 | 116.5° | 120.0° |
| C9 | C8 | C7 | C2 | 177.7° | 180.0° |
| C8 | C9 | O2 | C10 | 105.7° | 120.6° |
| C9 | C8 | C7 | H9 | 2.3° | 0.1° |
| C8 | C9 | C24 | H29 | 65.4° | 62.3° |
| C8 | C9 | C24 | H30 | 54.4° | 57.6° |
| C9 | C8 | C30 | H33 | 1.0° | 0.0° |
| C7 | C8 | C9 | O2 | 1.3° | 145.0° |
| C8 | C7 | C2 | H9 | 180.0° | 179.9° |
| C8 | C7 | C2 | O1 | 179.9° | 180.0° |
| C7 | C8 | C9 | H11 | 118.2° | 25.0° |
| C7 | C8 | C30 | H33 | 179.4° | 179.9° |
| C25 | C26 | C27 | N2 | 0.2° | 0.1° |
| C25 | C26 | C27 | CL | 178.7° | 180.0° |
| C26 | C25 | C24 | H29 | 138.9° | 29.6° |
| C26 | C25 | C24 | H30 | 19.1° | 149.5° |
| C25 | C26 | C27 | H31 | 179.7° | 180.0° |
| C9 | O2 | C10 | O6 | 13.5° | 2.6° |
| C9 | O2 | C10 | C11 | 171.1° | 177.3° |
| O2 | C9 | C24 | H29 | 173.8° | 57.7° |
| O2 | C9 | C24 | H30 | 66.4° | 177.6° |
| O7 | N2 | C27 | C26 | 173.4° | 180.0° |
| O7 | N2 | C27 | H31 | 6.6° | 0.0° |
| O7 | N2 | C28 | H32 | 7.1° | 0.0° |
| N2 | C27 | C26 | H31 | 180.0° | 180.0° |
| N2 | C27 | C26 | CL | 179.0° | 179.9° |
| C27 | N2 | O7 | H10 | 4.5° | 90.0° |
| C27 | N2 | C28 | H32 | 177.5° | 179.8° |
| O6 | C10 | O2 | C11 | 175.4° | 180.0° |
| O6 | C10 | C11 | C23 | 88.5° | 98.4° |
| O6 | C10 | C11 | N | 30.3° | 19.4° |
| O6 | C10 | C11 | H12 | 153.2° | 140.3° |
| C7 | C2 | O1 | C3 | 17.8° | 0.0° |
| C2 | O1 | C3 | C4 | 173.8° | 180.0° |
| C2 | O1 | C3 | H2 | 53.6° | 60.0° |
| C2 | O1 | C3 | H3 | 66.0° | 60.0° |
| O1 | C2 | C7 | H9 | 0.1° | 0.1° |
| CL | C26 | C27 | H31 | 1.0° | 0.0° |
| O2 | C10 | C11 | C23 | 96.1° | 81.5° |
| O2 | C10 | C11 | N | 145.0° | 160.7° |
| C10 | O2 | C9 | H11 | 10.7° | 0.7° |
| O2 | C10 | C11 | H12 | 22.1° | 39.7° |
| C10 | C11 | C23 | N | 126.6° | 119.4° |
| C10 | C11 | C23 | H12 | 118.4° | 121.1° |
| C10 | C11 | N | H12 | 122.4° | 121.0° |
| C10 | C11 | C23 | C22 | 99.7° | 141.7° |
| C10 | C11 | N | S | 78.7° | 61.6° |
| C10 | C11 | N | C21 | 113.2° | 118.6° |
| C10 | C11 | C23 | H27 | 19.4° | 23.2° |
| C10 | C11 | C23 | H28 | 141.3° | 100.0° |
| O1 | C3 | C4 | H2 | 120.2° | 120.0° |
| O1 | C3 | C4 | H3 | 120.2° | 120.0° |
| O1 | C3 | C4 | C6 | 83.6° | 175.0° |
| O1 | C3 | C4 | C5 | 151.5° | 116.4° |
| O1 | C3 | H2 | H3 | 119.4° | 120.0° |
| O1 | C3 | C4 | H4 | 62.4° | 29.3° |
| O4 | S | N | C11 | 32.5° | 18.5° |
| O4 | S | N | O5 | 132.5° | 133.0° |
| O4 | S | N | C12 | 111.7° | 113.5° |
| O4 | S | N | C21 | 160.3° | 161.8° |
| O4 | S | O5 | C12 | 124.6° | 123.0° |
| O4 | S | C12 | C13 | 25.5° | 156.8° |
| O4 | S | C12 | C20 | 156.7° | 23.5° |
| C23 | C11 | N | H12 | 114.2° | 119.6° |
| C11 | C23 | C22 | H27 | 119.1° | 118.4° |
| C11 | C23 | C22 | H28 | 119.1° | 118.3° |
| C23 | C11 | N | S | 157.9° | 178.9° |
| C23 | C11 | N | C21 | 10.2° | 0.9° |
| C11 | C23 | C22 | C21 | 34.5° | 35.5° |
| C11 | C23 | C22 | H25 | 85.1° | 82.6° |
| C11 | C23 | C22 | H26 | 154.0° | 153.7° |
| C11 | C23 | H27 | H28 | 122.7° | 123.2° |
| N | C11 | C23 | C22 | 26.9° | 22.3° |
| C11 | N | S | C21 | 167.3° | 179.7° |
| C11 | N | C21 | C22 | 10.3° | 23.9° |
| C11 | N | S | O5 | 165.0° | 151.5° |
| C11 | N | S | C12 | 79.3° | 95.0° |
| C11 | N | C21 | H23 | 108.4° | 142.7° |
| C11 | N | C21 | H24 | 129.0° | 95.0° |
| N | C11 | C23 | H27 | 146.0° | 96.2° |
| N | C11 | C23 | H28 | 92.2° | 140.6° |
| C3 | C4 | C6 | C5 | 106.7° | 107.4° |
| C3 | C4 | C6 | H4 | 146.1° | 145.1° |
| C3 | C4 | C5 | H4 | 146.1° | 145.0° |
| C4 | C3 | H2 | H3 | 119.5° | 120.0° |
| C3 | C4 | C5 | H5 | 144.0° | 145.0° |
| C3 | C4 | C5 | H6 | 2.9° | 0.0° |
| C3 | C4 | C6 | H7 | 2.8° | 0.0° |
| C3 | C4 | C6 | H8 | 143.8° | 145.0° |
| C23 | C22 | C21 | N | 27.6° | 36.9° |
| C23 | C22 | C21 | H25 | 119.6° | 118.0° |
| C23 | C22 | C21 | H26 | 119.6° | 118.2° |
| C22 | C23 | C11 | H12 | 142.0° | 97.1° |
| C23 | C22 | C21 | H23 | 91.1° | 155.7° |
| C23 | C22 | C21 | H24 | 146.3° | 81.9° |
| C23 | C22 | H25 | H26 | 121.3° | 123.9° |
| C22 | C23 | H27 | H28 | 122.7° | 123.2° |
| S | N | C21 | C22 | 178.9° | 155.8° |
| N | S | O5 | C12 | 111.9° | 114.1° |
| N | S | C12 | C13 | 86.1° | 89.8° |
| N | S | C12 | C20 | 91.7° | 90.0° |
| S | N | C11 | H12 | 43.7° | 59.3° |
| S | N | C21 | H23 | 60.2° | 37.0° |
| S | N | C21 | H24 | 62.4° | 85.2° |
| N | C21 | C22 | H23 | 118.7° | 118.8° |
| N | C21 | C22 | H24 | 118.7° | 118.9° |
| C21 | N | S | O5 | 27.7° | 28.8° |
| C21 | N | S | C12 | 88.0° | 84.7° |
| C21 | N | C11 | H12 | 124.4° | 120.4° |
| N | C21 | H23 | H24 | 123.7° | 122.2° |
| N | C21 | C22 | H25 | 91.9° | 81.1° |
| N | C21 | C22 | H26 | 147.2° | 155.1° |
| C22 | C21 | H23 | H24 | 123.8° | 122.4° |
| C21 | C22 | H25 | H26 | 121.3° | 123.9° |
| C21 | C22 | C23 | H27 | 153.5° | 82.9° |
| C21 | C22 | C23 | H28 | 84.6° | 153.9° |
| O5 | S | C12 | C13 | 158.7° | 23.8° |
| O5 | S | C12 | C20 | 23.4° | 156.5° |
| S | C12 | C13 | C20 | 177.8° | 179.8° |
| S | C12 | C13 | C14 | 177.4° | 179.8° |
| S | C12 | C20 | C19 | 177.3° | 179.7° |
| S | C12 | C13 | H13 | 2.6° | 0.3° |
| S | C12 | C20 | H22 | 2.7° | 0.2° |
| C6 | C4 | C5 | H4 | 107.3° | 107.5° |
| C4 | C6 | C5 | H7 | 109.5° | 107.5° |
| C4 | C6 | C5 | H8 | 109.5° | 107.5° |
| C6 | C4 | C3 | H2 | 156.2° | 65.0° |
| C6 | C4 | C3 | H3 | 36.5° | 55.0° |
| C6 | C4 | C5 | H5 | 109.4° | 107.5° |
| C6 | C4 | C5 | H6 | 109.4° | 107.6° |
| C4 | C6 | H7 | H8 | 144.7° | 145.7° |
| C5 | C4 | C3 | H2 | 88.3° | 3.6° |
| C5 | C4 | C3 | H3 | 31.4° | 123.6° |
| C4 | C5 | H5 | H6 | 144.8° | 145.7° |
| C6 | C5 | H5 | H6 | 144.8° | 145.7° |
| C5 | C6 | H7 | H8 | 144.8° | 145.7° |
| C12 | C13 | C14 | H13 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 168.7° | 180.0° |
| C12 | C13 | C14 | C18 | 0.1° | 0.0° |
| C13 | C12 | C20 | C19 | 0.5° | 0.0° |
| C13 | C12 | C20 | H22 | 179.5° | 180.0° |
| C14 | C13 | C12 | C20 | 0.4° | 0.0° |
| C13 | C14 | C15 | O3 | 38.1° | 32.6° |
| C13 | C14 | C15 | C18 | 168.7° | 180.0° |
| C13 | C14 | C15 | N1 | 137.5° | 147.4° |
| C13 | C14 | C18 | C19 | 0.4° | 0.0° |
| C13 | C14 | C18 | H20 | 179.6° | 180.0° |
| C12 | C20 | C19 | H22 | 180.0° | 179.9° |
| C12 | C20 | C19 | C18 | 0.2° | 0.0° |
| C20 | C12 | C13 | H13 | 179.6° | 180.0° |
| C12 | C20 | C19 | H21 | 179.8° | 180.0° |
| O3 | C15 | C14 | N1 | 175.7° | 179.9° |
| O3 | C15 | C14 | C18 | 130.6° | 147.3° |
| O3 | C15 | N1 | C16 | 11.0° | 4.8° |
| O3 | C15 | N1 | C17 | 163.4° | 175.1° |
| C14 | C15 | N1 | C16 | 173.5° | 175.1° |
| C14 | C15 | N1 | C17 | 12.1° | 5.0° |
| C15 | C14 | C18 | C19 | 168.5° | 180.0° |
| C15 | C14 | C13 | H13 | 11.3° | 0.1° |
| C15 | C14 | C18 | H20 | 11.5° | 0.0° |
| N1 | C15 | C14 | C18 | 53.8° | 32.6° |
| C15 | N1 | C16 | C17 | 174.9° | 179.9° |
| C15 | N1 | C16 | H14 | 180.0° | 89.9° |
| C15 | N1 | C16 | H15 | 60.0° | 30.1° |
| C15 | N1 | C16 | H16 | 60.0° | 150.0° |
| C15 | N1 | C17 | H17 | 180.0° | 90.9° |
| C15 | N1 | C17 | H18 | 60.0° | 29.1° |
| C15 | N1 | C17 | H19 | 60.0° | 149.1° |
| C14 | C18 | C19 | C20 | 0.2° | 0.0° |
| C14 | C18 | C19 | H20 | 180.0° | 180.0° |
| C18 | C14 | C13 | H13 | 179.9° | 180.0° |
| C14 | C18 | C19 | H21 | 179.8° | 180.0° |
| C20 | C19 | C18 | H21 | 180.0° | 180.0° |
| C20 | C19 | C18 | H20 | 179.8° | 180.0° |
| N1 | C16 | H14 | H15 | 120.0° | 119.9° |
| N1 | C16 | H14 | H16 | 120.0° | 120.1° |
| N1 | C16 | H15 | H16 | 120.0° | 120.0° |
| C16 | N1 | C17 | H17 | 5.5° | 89.2° |
| C16 | N1 | C17 | H18 | 125.5° | 150.9° |
| C16 | N1 | C17 | H19 | 114.6° | 30.9° |
| C17 | N1 | C16 | H14 | 5.2° | 90.0° |
| C17 | N1 | C16 | H15 | 114.9° | 150.0° |
| C17 | N1 | C16 | H16 | 125.1° | 30.1° |
| N1 | C17 | H17 | H18 | 120.0° | 120.0° |
| N1 | C17 | H17 | H19 | 120.0° | 120.1° |
| N1 | C17 | H18 | H19 | 120.0° | 120.0° |
| C18 | C19 | C20 | H22 | 179.8° | 180.0° |
| H2 | C3 | C4 | H4 | 57.8° | 149.3° |
| H3 | C3 | C4 | H4 | 177.4° | 90.7° |
| H4 | C4 | C5 | H5 | 2.2° | 0.0° |
| H4 | C4 | C5 | H6 | 143.3° | 145.0° |
| H4 | C4 | C6 | H7 | 143.3° | 145.1° |
| H4 | C4 | C6 | H8 | 2.3° | 0.1° |
| H5 | C5 | C6 | H7 | 141.1° | 145.0° |
| H5 | C5 | C6 | H8 | 0.0° | 0.0° |
| H6 | C5 | C6 | H7 | 0.0° | 0.0° |
| H6 | C5 | C6 | H8 | 141.1° | 145.0° |
| H11 | C9 | C24 | H29 | 55.3° | 177.7° |
| H11 | C9 | C24 | H30 | 175.1° | 62.4° |
| H12 | C11 | C23 | H27 | 99.0° | 144.3° |
| H12 | C11 | C23 | H28 | 22.9° | 21.1° |
| H14 | C16 | H15 | H16 | 120.0° | 120.0° |
| H17 | C17 | H18 | H19 | 120.0° | 120.0° |
| H20 | C18 | C19 | H21 | 0.2° | 0.0° |
| H21 | C19 | C20 | H22 | 0.2° | 0.0° |
| H23 | C21 | C22 | H25 | 149.4° | 37.7° |
| H23 | C21 | C22 | H26 | 28.5° | 86.0° |
| H24 | C21 | C22 | H25 | 26.8° | 160.0° |
| H24 | C21 | C22 | H26 | 94.1° | 36.3° |
| H25 | C22 | C23 | H27 | 34.0° | 159.0° |
| H25 | C22 | C23 | H28 | 155.8° | 35.8° |
| H26 | C22 | C23 | H27 | 86.9° | 35.3° |
| H26 | C22 | C23 | H28 | 35.0° | 88.0° |
| H33 | C30 | C31 | H34 | 0.9° | 0.2° |
