PX0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | C22 | sing | 1.47Å | 1.44Å | |
| C21 | C20 | doub | 1.33Å | 1.32Å | |
| O5 | C22 | doub | 1.22Å | 1.23Å | |
| C22 | O6 | sing | 1.35Å | 1.23Å | |
| C20 | C19 | sing | 1.51Å | 1.50Å | |
| C19 | C18 | sing | 1.53Å | 1.50Å | |
| C18 | C17 | sing | 1.53Å | 1.52Å | |
| C33 | O11 | sing | 1.43Å | 1.42Å | |
| C17 | C16 | sing | 1.53Å | 1.51Å | |
| C16 | C15 | sing | 1.53Å | 1.51Å | |
| O11 | C32 | sing | 1.43Å | 1.43Å | |
| C15 | C14 | sing | 1.53Å | 1.52Å | |
| C34 | C32 | sing | 1.51Å | 1.50Å | |
| C34 | C35 | doub | 1.33Å | 1.32Å | |
| C36 | C35 | sing | 1.47Å | 1.33Å | |
| C36 | C37 | doub | 1.33Å | 1.33Å | |
| C39 | C37 | sing | 1.51Å | 1.51Å | |
| C39 | C4 | sing | 1.51Å | 1.51Å | |
| C32 | C30 | sing | 1.53Å | 1.53Å | |
| C37 | C38 | sing | 1.51Å | 1.50Å | |
| O8 | C30 | sing | 1.43Å | 1.40Å | |
| C14 | C13 | sing | 1.53Å | 1.50Å | |
| C13 | C12 | sing | 1.51Å | 1.50Å | |
| C30 | N2 | sing | 1.47Å | 1.47Å | |
| C30 | C29 | sing | 1.51Å | 1.52Å | |
| C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| N2 | C31 | sing | 1.35Å | 1.32Å | |
| C3 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C29 | C28 | sing | 1.51Å | 1.50Å | |
| C31 | O9 | doub | 1.22Å | 1.21Å | |
| C31 | O10 | sing | 1.34Å | 1.33Å | |
| C12 | O3 | sing | 1.34Å | 1.34Å | |
| C12 | O4 | doub | 1.21Å | 1.20Å | |
| C1 | O1 | sing | 1.43Å | 1.42Å | |
| C2 | O1 | sing | 1.36Å | 1.36Å | |
| C2 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| O3 | C11 | sing | 1.45Å | 1.46Å | |
| C6 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | N1 | sing | 1.41Å | 1.43Å | |
| C28 | O10 | sing | 1.43Å | 1.45Å | |
| C28 | C26 | sing | 1.53Å | 1.53Å | |
| C7 | CL1 | sing | 1.74Å | 1.74Å | |
| C8 | N1 | sing | 1.46Å | 1.47Å | |
| N1 | C9 | sing | 1.35Å | 1.36Å | |
| C24 | C23 | sing | 1.53Å | 1.50Å | |
| C11 | C23 | sing | 1.53Å | 1.52Å | |
| C11 | C10 | sing | 1.53Å | 1.52Å | |
| C26 | C25 | sing | 1.53Å | 1.51Å | |
| C26 | C27 | sing | 1.53Å | 1.52Å | |
| C9 | C10 | sing | 1.51Å | 1.51Å | |
| C9 | O2 | doub | 1.21Å | 1.22Å | |
| C23 | C25 | sing | 1.53Å | 1.47Å | |
| C23 | O7 | sing | 1.43Å | 1.45Å | |
| C25 | O7 | sing | 1.43Å | 1.44Å | |
| C14 | H1 | sing | 1.09Å | 1.10Å | |
| C14 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| N2 | H12 | sing | 0.97Å | 1.00Å | |
| C3 | H13 | sing | 1.08Å | 1.08Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H15 | sing | 1.09Å | 1.10Å | |
| C1 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å | |
| C17 | H21 | sing | 1.09Å | 1.10Å | |
| C17 | H22 | sing | 1.09Å | 1.10Å | |
| C18 | H23 | sing | 1.09Å | 1.10Å | |
| C18 | H24 | sing | 1.09Å | 1.10Å | |
| C19 | H25 | sing | 1.09Å | 1.10Å | |
| C19 | H26 | sing | 1.09Å | 1.10Å | |
| C20 | H27 | sing | 1.08Å | 1.08Å | |
| C21 | H28 | sing | 1.08Å | 1.08Å | |
| C24 | H29 | sing | 1.09Å | 1.10Å | |
| C24 | H30 | sing | 1.09Å | 1.10Å | |
| C24 | H31 | sing | 1.09Å | 1.10Å | |
| C25 | H32 | sing | 1.09Å | 1.10Å | |
| C26 | H33 | sing | 1.09Å | 1.10Å | |
| C27 | H34 | sing | 1.09Å | 1.10Å | |
| C27 | H35 | sing | 1.09Å | 1.10Å | |
| C27 | H36 | sing | 1.09Å | 1.10Å | |
| C28 | H37 | sing | 1.11Å | 1.10Å | |
| C29 | H38 | sing | 1.09Å | 1.10Å | |
| C29 | H39 | sing | 1.09Å | 1.10Å | |
| C32 | H40 | sing | 1.09Å | 1.10Å | |
| C33 | H41 | sing | 1.09Å | 1.10Å | |
| C33 | H42 | sing | 1.09Å | 1.10Å | |
| C33 | H43 | sing | 1.09Å | 1.10Å | |
| C34 | H44 | sing | 1.08Å | 1.08Å | |
| C35 | H45 | sing | 1.08Å | 1.08Å | |
| C36 | H46 | sing | 1.08Å | 1.08Å | |
| C38 | H47 | sing | 1.09Å | 1.10Å | |
| C38 | H48 | sing | 1.09Å | 1.10Å | |
| C38 | H49 | sing | 1.09Å | 1.10Å | |
| C39 | H50 | sing | 1.09Å | 1.10Å | |
| C39 | H51 | sing | 1.09Å | 1.10Å | |
| O6 | H52 | sing | 0.97Å | 0.95Å | |
| O8 | H53 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C22 | C21 | C20 | 124.2° | 120.0° |
| C21 | C22 | O5 | 118.0° | 120.0° |
| C21 | C22 | O6 | 118.3° | 120.0° |
| C22 | C21 | H28 | 117.9° | 120.1° |
| C21 | C20 | C19 | 126.6° | 120.0° |
| C21 | C20 | H27 | 116.7° | 120.0° |
| C20 | C21 | H28 | 117.9° | 120.0° |
| O5 | C22 | O6 | 123.7° | 120.0° |
| C22 | O6 | H52 | 109.5° | 117.0° |
| C20 | C19 | C18 | 113.4° | 109.4° |
| C20 | C19 | H25 | 108.5° | 109.5° |
| C20 | C19 | H26 | 108.5° | 109.5° |
| C19 | C20 | H27 | 116.7° | 120.0° |
| C19 | C18 | C17 | 114.4° | 109.5° |
| C19 | C18 | H23 | 108.2° | 109.5° |
| C19 | C18 | H24 | 108.2° | 109.5° |
| C18 | C19 | H25 | 108.5° | 109.4° |
| C18 | C19 | H26 | 108.5° | 109.5° |
| C18 | C17 | C16 | 114.2° | 109.5° |
| C18 | C17 | H21 | 108.3° | 109.4° |
| C18 | C17 | H22 | 108.3° | 109.5° |
| C17 | C18 | H23 | 108.2° | 109.4° |
| C17 | C18 | H24 | 108.2° | 109.5° |
| C33 | O11 | C32 | 113.3° | 114.0° |
| O11 | C33 | H41 | 109.5° | 109.5° |
| O11 | C33 | H42 | 109.4° | 109.4° |
| O11 | C33 | H43 | 109.5° | 109.5° |
| C17 | C16 | C15 | 114.7° | 109.5° |
| C17 | C16 | H19 | 108.2° | 109.5° |
| C17 | C16 | H20 | 108.1° | 109.5° |
| C16 | C17 | H21 | 108.3° | 109.5° |
| C16 | C17 | H22 | 108.3° | 109.5° |
| C16 | C15 | C14 | 114.7° | 109.5° |
| C16 | C15 | H17 | 108.1° | 109.5° |
| C16 | C15 | H18 | 108.1° | 109.4° |
| C15 | C16 | H19 | 108.2° | 109.5° |
| C15 | C16 | H20 | 108.2° | 109.4° |
| O11 | C32 | C34 | 110.8° | 109.6° |
| O11 | C32 | C30 | 111.3° | 109.5° |
| O11 | C32 | H40 | 107.2° | 109.6° |
| C15 | C14 | C13 | 113.2° | 109.4° |
| C15 | C14 | H1 | 108.5° | 109.5° |
| C15 | C14 | H2 | 108.6° | 109.5° |
| C14 | C15 | H17 | 108.1° | 109.5° |
| C14 | C15 | H18 | 108.1° | 109.5° |
| C32 | C34 | C35 | 125.2° | 120.1° |
| C34 | C32 | C30 | 114.7° | 109.1° |
| C34 | C32 | H40 | 106.4° | 109.5° |
| C32 | C34 | H44 | 117.4° | 119.8° |
| C34 | C35 | C36 | 125.9° | 120.5° |
| C35 | C34 | H44 | 117.4° | 120.2° |
| C34 | C35 | H45 | 117.1° | 119.8° |
| C35 | C36 | C37 | 127.2° | 119.3° |
| C36 | C35 | H45 | 117.1° | 119.6° |
| C35 | C36 | H46 | 116.4° | 120.3° |
| C36 | C37 | C39 | 122.1° | 120.7° |
| C36 | C37 | C38 | 123.5° | 119.6° |
| C37 | C36 | H46 | 116.4° | 120.4° |
| C37 | C39 | C4 | 114.1° | 108.0° |
| C39 | C37 | C38 | 114.4° | 119.6° |
| C37 | C39 | H50 | 108.3° | 109.7° |
| C37 | C39 | H51 | 108.3° | 109.7° |
| C39 | C4 | C3 | 120.6° | 120.8° |
| C39 | C4 | C5 | 120.3° | 119.0° |
| C4 | C39 | H50 | 108.3° | 109.8° |
| C4 | C39 | H51 | 108.3° | 109.7° |
| C32 | C30 | O8 | 109.7° | 108.8° |
| C32 | C30 | N2 | 108.2° | 108.4° |
| C32 | C30 | C29 | 111.5° | 110.4° |
| C30 | C32 | H40 | 106.0° | 109.5° |
| C37 | C38 | H47 | 109.5° | 109.5° |
| C37 | C38 | H48 | 109.5° | 109.5° |
| C37 | C38 | H49 | 109.5° | 109.5° |
| O8 | C30 | N2 | 108.7° | 108.5° |
| O8 | C30 | C29 | 106.5° | 110.8° |
| C30 | O8 | H53 | 109.5° | 114.0° |
| C14 | C13 | C12 | 113.1° | 109.4° |
| C13 | C14 | H1 | 108.5° | 109.4° |
| C13 | C14 | H2 | 108.5° | 109.5° |
| C14 | C13 | H10 | 108.6° | 109.4° |
| C14 | C13 | H11 | 108.5° | 109.5° |
| C13 | C12 | O3 | 111.8° | 120.0° |
| C13 | C12 | O4 | 124.7° | 120.0° |
| C12 | C13 | H10 | 108.5° | 109.5° |
| C12 | C13 | H11 | 108.6° | 109.5° |
| N2 | C30 | C29 | 112.1° | 109.9° |
| C30 | N2 | C31 | 120.6° | 114.8° |
| C30 | N2 | H12 | 119.7° | 122.6° |
| C30 | C29 | C28 | 110.3° | 111.5° |
| C30 | C29 | H38 | 109.3° | 109.1° |
| C30 | C29 | H39 | 109.3° | 109.0° |
| C3 | C4 | C5 | 119.2° | 120.1° |
| C4 | C3 | C2 | 120.7° | 120.1° |
| C4 | C3 | H13 | 119.6° | 120.0° |
| C4 | C5 | C6 | 120.9° | 120.0° |
| C4 | C5 | H3 | 119.6° | 120.0° |
| N2 | C31 | O9 | 118.3° | 121.1° |
| N2 | C31 | O10 | 124.5° | 117.8° |
| C31 | N2 | H12 | 119.7° | 122.6° |
| C3 | C2 | O1 | 122.1° | 120.0° |
| C3 | C2 | C7 | 119.4° | 120.0° |
| C2 | C3 | H13 | 119.7° | 120.0° |
| C5 | C6 | C7 | 119.3° | 120.1° |
| C5 | C6 | N1 | 120.3° | 119.5° |
| C6 | C5 | H3 | 119.6° | 120.0° |
| C29 | C28 | O10 | 109.5° | 112.5° |
| C29 | C28 | C26 | 116.9° | 111.2° |
| C29 | C28 | H37 | 107.8° | 108.1° |
| C28 | C29 | H38 | 109.2° | 109.1° |
| C28 | C29 | H39 | 109.3° | 109.1° |
| O9 | C31 | O10 | 117.3° | 121.1° |
| C31 | O10 | C28 | 119.3° | 122.3° |
| O3 | C12 | O4 | 123.5° | 120.0° |
| C12 | O3 | C11 | 118.0° | 117.0° |
| C1 | O1 | C2 | 117.6° | 117.0° |
| O1 | C1 | H14 | 109.5° | 109.5° |
| O1 | C1 | H15 | 109.5° | 109.5° |
| O1 | C1 | H16 | 109.5° | 109.4° |
| O1 | C2 | C7 | 118.5° | 120.0° |
| C2 | C7 | C6 | 120.5° | 119.7° |
| C2 | C7 | CL1 | 119.3° | 120.1° |
| O3 | C11 | C23 | 109.1° | 109.4° |
| O3 | C11 | C10 | 107.5° | 109.3° |
| O3 | C11 | H4 | 110.2° | 109.3° |
| C7 | C6 | N1 | 120.4° | 120.4° |
| C6 | C7 | CL1 | 120.2° | 120.1° |
| C6 | N1 | C8 | 117.6° | 120.8° |
| C6 | N1 | C9 | 123.0° | 118.5° |
| O10 | C28 | C26 | 106.5° | 110.9° |
| O10 | C28 | H37 | 108.3° | 107.6° |
| C28 | C26 | C25 | 116.9° | 110.6° |
| C28 | C26 | C27 | 111.2° | 109.3° |
| C28 | C26 | H33 | 106.3° | 109.2° |
| C26 | C28 | H37 | 107.5° | 106.2° |
| C8 | N1 | C9 | 119.4° | 120.7° |
| N1 | C8 | H5 | 109.5° | 109.5° |
| N1 | C8 | H6 | 109.5° | 109.5° |
| N1 | C8 | H7 | 109.5° | 109.5° |
| N1 | C9 | C10 | 116.7° | 119.9° |
| N1 | C9 | O2 | 121.3° | 120.0° |
| C24 | C23 | C11 | 113.8° | 116.3° |
| C24 | C23 | C25 | 121.6° | 117.2° |
| C24 | C23 | O7 | 113.7° | 118.1° |
| C23 | C24 | H29 | 109.5° | 109.5° |
| C23 | C24 | H30 | 109.5° | 109.5° |
| C23 | C24 | H31 | 109.5° | 109.4° |
| C23 | C11 | C10 | 111.3° | 110.1° |
| C11 | C23 | C25 | 121.8° | 116.3° |
| C11 | C23 | O7 | 112.9° | 118.6° |
| C23 | C11 | H4 | 109.4° | 109.4° |
| C11 | C10 | C9 | 112.6° | 109.6° |
| C10 | C11 | H4 | 109.4° | 109.3° |
| C11 | C10 | H8 | 108.7° | 109.4° |
| C11 | C10 | H9 | 108.7° | 109.5° |
| C25 | C26 | C27 | 109.0° | 109.2° |
| C26 | C25 | C23 | 122.3° | 116.6° |
| C26 | C25 | O7 | 115.1° | 119.0° |
| C26 | C25 | H32 | 115.3° | 116.0° |
| C25 | C26 | H33 | 106.5° | 109.3° |
| C27 | C26 | H33 | 106.3° | 109.2° |
| C26 | C27 | H34 | 109.5° | 109.5° |
| C26 | C27 | H35 | 109.4° | 109.5° |
| C26 | C27 | H36 | 109.5° | 109.5° |
| C10 | C9 | O2 | 122.0° | 120.1° |
| C9 | C10 | H8 | 108.7° | 109.5° |
| C9 | C10 | H9 | 108.7° | 109.5° |
| C25 | C23 | O7 | 59.3° | 57.4° |
| C23 | C25 | O7 | 59.5° | 57.6° |
| C23 | C25 | H32 | 116.1° | 115.9° |
| C23 | O7 | C25 | 61.2° | 64.9° |
| O7 | C25 | H32 | 116.6° | 118.7° |
| H1 | C14 | H2 | 109.5° | 109.5° |
| H5 | C8 | H6 | 109.5° | 109.5° |
| H5 | C8 | H7 | 109.4° | 109.5° |
| H6 | C8 | H7 | 109.5° | 109.5° |
| H8 | C10 | H9 | 109.5° | 109.4° |
| H10 | C13 | H11 | 109.5° | 109.5° |
| H14 | C1 | H15 | 109.5° | 109.5° |
| H14 | C1 | H16 | 109.5° | 109.5° |
| H15 | C1 | H16 | 109.5° | 109.5° |
| H17 | C15 | H18 | 109.5° | 109.5° |
| H19 | C16 | H20 | 109.5° | 109.4° |
| H21 | C17 | H22 | 109.5° | 109.4° |
| H23 | C18 | H24 | 109.5° | 109.5° |
| H25 | C19 | H26 | 109.5° | 109.5° |
| H29 | C24 | H30 | 109.5° | 109.5° |
| H29 | C24 | H31 | 109.5° | 109.5° |
| H30 | C24 | H31 | 109.5° | 109.5° |
| H34 | C27 | H35 | 109.5° | 109.5° |
| H34 | C27 | H36 | 109.5° | 109.4° |
| H35 | C27 | H36 | 109.5° | 109.5° |
| H38 | C29 | H39 | 109.5° | 109.0° |
| H41 | C33 | H42 | 109.5° | 109.4° |
| H41 | C33 | H43 | 109.5° | 109.5° |
| H42 | C33 | H43 | 109.5° | 109.5° |
| H47 | C38 | H48 | 109.5° | 109.5° |
| H47 | C38 | H49 | 109.5° | 109.5° |
| H48 | C38 | H49 | 109.5° | 109.4° |
| H50 | C39 | H51 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C22 | C21 | C20 | H28 | 180.0° | 179.9° |
| C21 | C22 | O5 | O6 | 179.2° | 180.0° |
| C22 | C21 | C20 | C19 | 3.0° | 15.6° |
| C22 | C21 | C20 | H27 | 177.0° | 164.4° |
| C21 | C22 | O6 | H52 | 179.2° | 180.0° |
| C20 | C21 | C22 | O5 | 170.7° | 6.9° |
| C20 | C21 | C22 | O6 | 10.1° | 173.1° |
| C21 | C20 | C19 | H27 | 180.0° | 180.0° |
| C21 | C20 | C19 | C18 | 173.5° | 135.0° |
| C21 | C20 | C19 | H25 | 65.9° | 15.1° |
| C21 | C20 | C19 | H26 | 52.9° | 105.0° |
| O5 | C22 | C21 | H28 | 9.3° | 173.0° |
| O5 | C22 | O6 | H52 | 0.0° | 0.0° |
| O6 | C22 | C21 | H28 | 169.9° | 7.0° |
| C20 | C19 | C18 | H25 | 120.6° | 120.0° |
| C20 | C19 | C18 | H26 | 120.6° | 120.0° |
| C20 | C19 | C18 | C17 | 58.3° | 180.0° |
| C20 | C19 | C18 | H23 | 62.5° | 60.1° |
| C20 | C19 | C18 | H24 | 179.0° | 60.0° |
| C20 | C19 | H25 | H26 | 118.2° | 120.0° |
| C19 | C20 | C21 | H28 | 176.9° | 164.5° |
| C19 | C18 | C17 | H23 | 120.7° | 120.0° |
| C19 | C18 | C17 | H24 | 120.7° | 120.0° |
| C19 | C18 | C17 | C16 | 176.6° | 180.0° |
| C19 | C18 | C17 | H21 | 56.0° | 60.0° |
| C19 | C18 | C17 | H22 | 62.7° | 60.0° |
| C19 | C18 | H23 | H24 | 117.7° | 120.1° |
| C18 | C19 | H25 | H26 | 118.2° | 120.0° |
| C18 | C19 | C20 | H27 | 6.5° | 45.0° |
| C18 | C17 | C16 | H21 | 120.7° | 120.0° |
| C18 | C17 | C16 | H22 | 120.7° | 120.0° |
| C18 | C17 | C16 | C15 | 67.8° | 180.0° |
| C18 | C17 | C16 | H19 | 171.4° | 60.0° |
| C18 | C17 | C16 | H20 | 53.0° | 60.0° |
| C18 | C17 | H21 | H22 | 117.9° | 119.9° |
| C17 | C18 | H23 | H24 | 117.7° | 120.0° |
| C17 | C18 | C19 | H25 | 178.8° | 60.0° |
| C17 | C18 | C19 | H26 | 62.3° | 60.0° |
| C33 | O11 | C32 | C34 | 54.1° | 90.4° |
| C33 | O11 | C32 | C30 | 74.7° | 150.0° |
| C33 | O11 | C32 | H40 | 169.8° | 29.8° |
| O11 | C33 | H41 | H42 | 120.0° | 119.9° |
| O11 | C33 | H41 | H43 | 120.0° | 120.1° |
| O11 | C33 | H42 | H43 | 120.0° | 120.0° |
| C17 | C16 | C15 | H19 | 120.8° | 120.1° |
| C17 | C16 | C15 | H20 | 120.7° | 120.0° |
| C17 | C16 | C15 | C14 | 81.7° | 180.0° |
| C17 | C16 | C15 | H17 | 157.6° | 60.0° |
| C17 | C16 | C15 | H18 | 39.1° | 60.0° |
| C17 | C16 | H19 | H20 | 117.6° | 120.0° |
| C16 | C17 | H21 | H22 | 117.8° | 120.0° |
| C16 | C17 | C18 | H23 | 62.6° | 60.0° |
| C16 | C17 | C18 | H24 | 55.9° | 60.0° |
| C16 | C15 | C14 | H17 | 120.8° | 120.0° |
| C16 | C15 | C14 | H18 | 120.8° | 120.0° |
| C16 | C15 | C14 | C13 | 58.7° | 180.0° |
| C16 | C15 | C14 | H1 | 61.8° | 60.0° |
| C16 | C15 | C14 | H2 | 179.3° | 60.0° |
| C16 | C15 | H17 | H18 | 117.6° | 120.0° |
| C15 | C16 | H19 | H20 | 117.6° | 119.9° |
| C15 | C16 | C17 | H21 | 52.9° | 60.0° |
| C15 | C16 | C17 | H22 | 171.5° | 60.0° |
| O11 | C32 | C34 | C30 | 127.0° | 119.9° |
| O11 | C32 | C34 | H40 | 116.2° | 120.2° |
| O11 | C32 | C34 | C35 | 119.4° | 156.2° |
| O11 | C32 | C30 | H40 | 116.2° | 120.2° |
| O11 | C32 | C30 | O8 | 62.0° | 132.7° |
| O11 | C32 | C30 | N2 | 56.4° | 14.9° |
| O11 | C32 | C30 | C29 | 179.8° | 105.5° |
| C32 | O11 | C33 | H41 | 180.0° | 60.1° |
| C32 | O11 | C33 | H42 | 60.0° | 180.0° |
| C32 | O11 | C33 | H43 | 60.0° | 60.0° |
| O11 | C32 | C34 | H44 | 60.6° | 22.8° |
| C15 | C14 | C13 | H1 | 120.6° | 120.0° |
| C15 | C14 | C13 | H2 | 120.6° | 120.0° |
| C15 | C14 | C13 | C12 | 176.5° | 180.0° |
| C15 | C14 | H1 | H2 | 118.3° | 120.1° |
| C15 | C14 | C13 | H10 | 63.0° | 60.0° |
| C15 | C14 | C13 | H11 | 55.9° | 60.0° |
| C14 | C15 | H17 | H18 | 117.6° | 120.1° |
| C14 | C15 | C16 | H19 | 39.1° | 59.9° |
| C14 | C15 | C16 | H20 | 157.6° | 60.0° |
| C32 | C34 | C35 | H44 | 180.0° | 179.0° |
| C32 | C34 | C35 | C36 | 179.3° | 176.9° |
| C34 | C32 | C30 | H40 | 117.0° | 119.8° |
| C34 | C32 | C30 | O8 | 64.7° | 12.7° |
| C34 | C32 | C30 | N2 | 176.9° | 105.1° |
| C34 | C32 | C30 | C29 | 53.1° | 134.5° |
| C32 | C34 | C35 | H45 | 0.7° | 1.2° |
| C34 | C35 | C36 | H45 | 180.0° | 178.1° |
| C34 | C35 | C36 | C37 | 174.9° | 179.3° |
| C35 | C34 | C32 | C30 | 113.6° | 83.9° |
| C35 | C34 | C32 | H40 | 3.2° | 36.0° |
| C34 | C35 | C36 | H46 | 5.1° | 1.0° |
| C35 | C36 | C37 | H46 | 180.0° | 179.7° |
| C35 | C36 | C37 | C39 | 177.3° | 176.9° |
| C35 | C36 | C37 | C38 | 1.8° | 1.7° |
| C36 | C35 | C34 | H44 | 0.7° | 4.1° |
| C36 | C37 | C39 | C38 | 179.2° | 178.6° |
| C36 | C37 | C39 | C4 | 117.4° | 124.4° |
| C37 | C36 | C35 | H45 | 5.1° | 2.6° |
| C36 | C37 | C38 | H47 | 180.0° | 63.0° |
| C36 | C37 | C38 | H48 | 60.0° | 177.0° |
| C36 | C37 | C38 | H49 | 60.0° | 57.1° |
| C36 | C37 | C39 | H50 | 3.3° | 116.0° |
| C36 | C37 | C39 | H51 | 121.9° | 4.8° |
| C37 | C39 | C4 | H50 | 120.7° | 119.6° |
| C37 | C39 | C4 | H51 | 120.7° | 119.6° |
| C37 | C39 | C4 | C3 | 101.4° | 167.3° |
| C37 | C39 | C4 | C5 | 77.3° | 12.2° |
| C39 | C37 | C36 | H46 | 2.7° | 2.9° |
| C39 | C37 | C38 | H47 | 0.8° | 115.6° |
| C39 | C37 | C38 | H48 | 120.8° | 4.4° |
| C39 | C37 | C38 | H49 | 119.2° | 124.3° |
| C37 | C39 | H50 | H51 | 117.9° | 120.7° |
| C4 | C39 | C37 | C38 | 61.8° | 54.2° |
| C39 | C4 | C3 | C5 | 178.8° | 179.5° |
| C39 | C4 | C3 | C2 | 179.8° | 178.9° |
| C39 | C4 | C5 | C6 | 180.0° | 179.0° |
| C39 | C4 | C5 | H3 | 0.0° | 1.0° |
| C39 | C4 | C3 | H13 | 0.2° | 1.2° |
| C4 | C39 | H50 | H51 | 117.9° | 120.7° |
| C32 | C30 | O8 | N2 | 118.1° | 117.7° |
| C32 | C30 | O8 | C29 | 120.8° | 121.6° |
| C32 | C30 | N2 | C29 | 123.5° | 120.8° |
| C32 | C30 | N2 | C31 | 106.2° | 174.5° |
| C32 | C30 | C29 | C28 | 76.4° | 168.6° |
| C32 | C30 | N2 | H12 | 73.8° | 5.4° |
| C32 | C30 | C29 | H38 | 163.5° | 48.1° |
| C32 | C30 | C29 | H39 | 43.7° | 70.9° |
| C30 | C32 | C34 | H44 | 66.4° | 97.1° |
| C32 | C30 | O8 | H53 | 180.0° | 57.7° |
| C38 | C37 | C36 | H46 | 178.1° | 178.5° |
| C37 | C38 | H47 | H48 | 120.0° | 120.0° |
| C37 | C38 | H47 | H49 | 120.0° | 120.1° |
| C37 | C38 | H48 | H49 | 120.0° | 120.0° |
| C38 | C37 | C39 | H50 | 177.5° | 65.5° |
| C38 | C37 | C39 | H51 | 58.9° | 173.8° |
| O8 | C30 | N2 | C29 | 117.5° | 121.3° |
| O8 | C30 | N2 | C31 | 134.7° | 67.6° |
| O8 | C30 | C29 | C28 | 163.9° | 70.8° |
| O8 | C30 | N2 | H12 | 45.3° | 112.5° |
| O8 | C30 | C29 | H38 | 43.8° | 168.6° |
| O8 | C30 | C29 | H39 | 75.9° | 49.7° |
| O8 | C30 | C32 | H40 | 178.3° | 107.1° |
| C14 | C13 | C12 | H10 | 120.6° | 119.9° |
| C14 | C13 | C12 | H11 | 120.5° | 120.0° |
| C14 | C13 | C12 | O3 | 124.1° | 180.0° |
| C14 | C13 | C12 | O4 | 55.0° | 0.0° |
| C13 | C14 | H1 | H2 | 118.3° | 120.0° |
| C14 | C13 | H10 | H11 | 118.3° | 120.0° |
| C13 | C14 | C15 | H17 | 179.5° | 60.0° |
| C13 | C14 | C15 | H18 | 62.0° | 60.0° |
| C13 | C12 | O3 | O4 | 179.1° | 180.0° |
| C13 | C12 | O3 | C11 | 180.0° | 180.0° |
| C12 | C13 | C14 | H1 | 55.9° | 60.0° |
| C12 | C13 | C14 | H2 | 63.0° | 60.0° |
| C12 | C13 | H10 | H11 | 118.3° | 120.1° |
| C30 | N2 | C31 | H12 | 180.0° | 179.9° |
| N2 | C30 | C29 | C28 | 45.2° | 49.1° |
| C30 | N2 | C31 | O9 | 177.7° | 166.2° |
| C30 | N2 | C31 | O10 | 1.6° | 13.8° |
| N2 | C30 | C29 | H38 | 75.0° | 71.5° |
| N2 | C30 | C29 | H39 | 165.3° | 169.6° |
| N2 | C30 | C32 | H40 | 59.8° | 135.1° |
| N2 | C30 | O8 | H53 | 61.8° | 60.0° |
| C29 | C30 | N2 | C31 | 17.3° | 53.7° |
| C30 | C29 | C28 | H38 | 120.1° | 120.6° |
| C30 | C29 | C28 | H39 | 120.1° | 120.5° |
| C30 | C29 | C28 | O10 | 55.0° | 9.0° |
| C30 | C29 | C28 | C26 | 176.2° | 116.1° |
| C29 | C30 | N2 | H12 | 162.8° | 126.2° |
| C30 | C29 | C28 | H37 | 62.7° | 127.7° |
| C30 | C29 | H38 | H39 | 119.6° | 118.9° |
| C29 | C30 | C32 | H40 | 64.0° | 14.6° |
| C29 | C30 | O8 | H53 | 59.2° | 179.3° |
| C4 | C3 | C2 | H13 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 1.3° | 0.4° |
| C4 | C3 | C2 | O1 | 179.8° | 179.8° |
| C4 | C3 | C2 | C7 | 0.7° | 0.2° |
| C3 | C4 | C5 | H3 | 178.7° | 179.5° |
| C3 | C4 | C39 | H50 | 137.9° | 47.7° |
| C3 | C4 | C39 | H51 | 19.3° | 73.1° |
| C5 | C4 | C3 | C2 | 1.1° | 0.5° |
| C4 | C5 | C6 | H3 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 1.1° | 0.1° |
| C4 | C5 | C6 | N1 | 179.9° | 179.9° |
| C5 | C4 | C3 | H13 | 178.9° | 179.4° |
| C5 | C4 | C39 | H50 | 43.3° | 131.8° |
| C5 | C4 | C39 | H51 | 162.0° | 107.4° |
| N2 | C31 | O9 | O10 | 179.4° | 180.0° |
| N2 | C31 | O10 | C28 | 9.8° | 32.7° |
| C3 | C2 | O1 | C1 | 2.0° | 0.0° |
| C3 | C2 | O1 | C7 | 179.6° | 179.9° |
| C3 | C2 | C7 | C6 | 0.5° | 0.3° |
| C3 | C2 | C7 | CL1 | 179.8° | 179.7° |
| C5 | C6 | C7 | C2 | 0.7° | 0.4° |
| C5 | C6 | C7 | N1 | 179.0° | 180.0° |
| C5 | C6 | C7 | CL1 | 179.6° | 179.6° |
| C5 | C6 | N1 | C8 | 104.0° | 170.5° |
| C5 | C6 | N1 | C9 | 77.0° | 9.5° |
| C29 | C28 | O10 | C31 | 38.4° | 33.8° |
| C29 | C28 | O10 | C26 | 127.4° | 125.2° |
| C29 | C28 | O10 | H37 | 117.3° | 119.0° |
| C29 | C28 | C26 | H37 | 121.2° | 117.4° |
| C29 | C28 | C26 | C25 | 11.1° | 101.7° |
| C29 | C28 | C26 | C27 | 115.0° | 138.0° |
| C29 | C28 | C26 | H33 | 129.7° | 18.6° |
| C28 | C29 | H38 | H39 | 119.6° | 119.0° |
| O9 | C31 | O10 | C28 | 170.9° | 147.3° |
| O9 | C31 | N2 | H12 | 2.3° | 13.9° |
| C31 | O10 | C28 | C26 | 165.8° | 159.0° |
| O10 | C31 | N2 | H12 | 178.4° | 166.1° |
| C31 | O10 | C28 | H37 | 78.8° | 85.2° |
| C12 | O3 | C11 | C23 | 73.2° | 150.0° |
| C12 | O3 | C11 | C10 | 166.0° | 89.4° |
| C12 | O3 | C11 | H4 | 46.9° | 30.3° |
| O3 | C12 | C13 | H10 | 3.6° | 60.1° |
| O3 | C12 | C13 | H11 | 115.3° | 60.0° |
| O4 | C12 | O3 | C11 | 0.9° | 0.0° |
| O4 | C12 | C13 | H10 | 175.5° | 120.0° |
| O4 | C12 | C13 | H11 | 65.6° | 119.9° |
| C1 | O1 | C2 | C7 | 177.6° | 180.0° |
| O1 | C1 | H14 | H15 | 120.0° | 120.0° |
| O1 | C1 | H14 | H16 | 120.0° | 120.0° |
| O1 | C1 | H15 | H16 | 120.0° | 120.0° |
| O1 | C2 | C7 | C6 | 179.9° | 179.8° |
| O1 | C2 | C7 | CL1 | 0.2° | 0.3° |
| O1 | C2 | C3 | H13 | 0.3° | 0.3° |
| C2 | O1 | C1 | H14 | 180.0° | 180.0° |
| C2 | O1 | C1 | H15 | 60.0° | 60.0° |
| C2 | O1 | C1 | H16 | 60.0° | 60.0° |
| C2 | C7 | C6 | CL1 | 179.7° | 180.0° |
| C2 | C7 | C6 | N1 | 179.6° | 179.6° |
| C7 | C2 | C3 | H13 | 179.3° | 179.7° |
| O3 | C11 | C23 | C24 | 73.3° | 115.1° |
| O3 | C11 | C23 | C10 | 118.4° | 120.2° |
| O3 | C11 | C23 | H4 | 120.7° | 119.7° |
| O3 | C11 | C10 | H4 | 119.7° | 119.6° |
| O3 | C11 | C10 | C9 | 59.2° | 6.2° |
| O3 | C11 | C23 | C25 | 88.1° | 29.2° |
| O3 | C11 | C23 | O7 | 155.1° | 94.7° |
| O3 | C11 | C10 | H8 | 61.3° | 113.8° |
| O3 | C11 | C10 | H9 | 179.7° | 126.3° |
| C7 | C6 | N1 | C8 | 77.0° | 9.5° |
| C7 | C6 | N1 | C9 | 101.9° | 170.5° |
| C7 | C6 | C5 | H3 | 178.9° | 180.0° |
| N1 | C6 | C7 | CL1 | 0.6° | 0.5° |
| C6 | N1 | C8 | C9 | 179.0° | 180.0° |
| C6 | N1 | C9 | C10 | 3.0° | 179.5° |
| C6 | N1 | C9 | O2 | 177.7° | 0.5° |
| N1 | C6 | C5 | H3 | 0.0° | 0.0° |
| C6 | N1 | C8 | H5 | 180.0° | 54.2° |
| C6 | N1 | C8 | H6 | 60.0° | 174.2° |
| C6 | N1 | C8 | H7 | 60.0° | 65.8° |
| O10 | C28 | C26 | H37 | 115.9° | 116.7° |
| O10 | C28 | C26 | C25 | 133.9° | 24.2° |
| O10 | C28 | C26 | C27 | 7.8° | 96.0° |
| O10 | C28 | C26 | H33 | 107.5° | 144.5° |
| O10 | C28 | C29 | H38 | 65.2° | 111.6° |
| O10 | C28 | C29 | H39 | 175.1° | 129.5° |
| C28 | C26 | C25 | C27 | 127.2° | 120.3° |
| C28 | C26 | C25 | H33 | 118.5° | 120.3° |
| C28 | C26 | C27 | H33 | 115.3° | 119.4° |
| C28 | C26 | C25 | C23 | 91.6° | 151.6° |
| C28 | C26 | C25 | O7 | 160.1° | 142.4° |
| C28 | C26 | C25 | H32 | 59.5° | 9.6° |
| C28 | C26 | C27 | H34 | 180.0° | 179.0° |
| C28 | C26 | C27 | H35 | 60.0° | 59.0° |
| C28 | C26 | C27 | H36 | 60.0° | 61.0° |
| C26 | C28 | C29 | H38 | 56.1° | 123.4° |
| C26 | C28 | C29 | H39 | 63.7° | 4.4° |
| C8 | N1 | C9 | C10 | 176.0° | 0.6° |
| C8 | N1 | C9 | O2 | 3.3° | 179.5° |
| N1 | C8 | H5 | H6 | 120.0° | 120.0° |
| N1 | C8 | H5 | H7 | 120.0° | 120.0° |
| N1 | C8 | H6 | H7 | 120.0° | 120.0° |
| N1 | C9 | C10 | C11 | 122.6° | 141.3° |
| N1 | C9 | C10 | O2 | 179.3° | 179.9° |
| C9 | N1 | C8 | H5 | 1.0° | 125.8° |
| C9 | N1 | C8 | H6 | 121.0° | 5.8° |
| C9 | N1 | C8 | H7 | 119.0° | 114.2° |
| N1 | C9 | C10 | H8 | 2.1° | 98.7° |
| N1 | C9 | C10 | H9 | 117.0° | 21.3° |
| C24 | C23 | C11 | C25 | 161.4° | 144.3° |
| C24 | C23 | C11 | O7 | 131.6° | 150.1° |
| C24 | C23 | C11 | C10 | 45.1° | 5.0° |
| C24 | C23 | C25 | C26 | 1.6° | 1.5° |
| C24 | C23 | C25 | O7 | 100.6° | 107.4° |
| C24 | C23 | C11 | H4 | 166.0° | 125.2° |
| C23 | C24 | H29 | H30 | 120.0° | 120.0° |
| C23 | C24 | H29 | H31 | 120.0° | 119.9° |
| C23 | C24 | H30 | H31 | 120.0° | 119.9° |
| C24 | C23 | C25 | H32 | 152.5° | 143.6° |
| C23 | C11 | C10 | H4 | 120.9° | 120.2° |
| C11 | C23 | C25 | C26 | 158.4° | 142.5° |
| C23 | C11 | C10 | C9 | 178.6° | 126.5° |
| C11 | C23 | C25 | O7 | 99.4° | 108.6° |
| C23 | C11 | C10 | H8 | 58.1° | 6.4° |
| C23 | C11 | C10 | H9 | 60.9° | 113.5° |
| C11 | C23 | C24 | H29 | 180.0° | 62.3° |
| C11 | C23 | C24 | H30 | 60.0° | 177.7° |
| C11 | C23 | C24 | H31 | 60.0° | 57.7° |
| C11 | C23 | C25 | H32 | 7.5° | 0.4° |
| C11 | C10 | C9 | H8 | 120.5° | 120.0° |
| C11 | C10 | C9 | H9 | 120.5° | 120.0° |
| C11 | C10 | C9 | O2 | 58.2° | 38.6° |
| C10 | C11 | C23 | C25 | 153.5° | 149.4° |
| C10 | C11 | C23 | O7 | 86.5° | 145.1° |
| C11 | C10 | H8 | H9 | 118.6° | 119.9° |
| C25 | C26 | C27 | H33 | 114.4° | 119.5° |
| C26 | C25 | C23 | O7 | 102.2° | 109.0° |
| C26 | C25 | C23 | H32 | 150.9° | 142.1° |
| C26 | C25 | O7 | H32 | 139.9° | 151.2° |
| C25 | C26 | C27 | H34 | 49.7° | 60.0° |
| C25 | C26 | C27 | H35 | 169.7° | 180.0° |
| C25 | C26 | C27 | H36 | 70.3° | 60.0° |
| C25 | C26 | C28 | H37 | 110.1° | 140.9° |
| C27 | C26 | C25 | C23 | 141.3° | 88.1° |
| C27 | C26 | C25 | O7 | 72.7° | 22.1° |
| C27 | C26 | C25 | H32 | 67.7° | 129.9° |
| C26 | C27 | H34 | H35 | 120.0° | 120.0° |
| C26 | C27 | H34 | H36 | 120.0° | 120.0° |
| C26 | C27 | H35 | H36 | 120.0° | 120.0° |
| C27 | C26 | C28 | H37 | 123.8° | 20.6° |
| C9 | C10 | C11 | H4 | 60.5° | 113.4° |
| C9 | C10 | H8 | H9 | 118.5° | 120.0° |
| O2 | C9 | C10 | H8 | 178.7° | 81.3° |
| O2 | C9 | C10 | H9 | 62.3° | 158.7° |
| C23 | C25 | O7 | H32 | 106.0° | 104.0° |
| C25 | C23 | C11 | H4 | 32.6° | 90.5° |
| C25 | C23 | C24 | H29 | 18.5° | 81.7° |
| C25 | C23 | C24 | H30 | 138.6° | 38.3° |
| C25 | C23 | C24 | H31 | 101.5° | 158.3° |
| C23 | C25 | C26 | H33 | 26.9° | 31.3° |
| O7 | C23 | C11 | H4 | 34.4° | 24.9° |
| O7 | C23 | C24 | H29 | 48.8° | 147.4° |
| O7 | C23 | C24 | H30 | 71.2° | 27.3° |
| O7 | C23 | C24 | H31 | 168.8° | 92.6° |
| O7 | C25 | C26 | H33 | 41.6° | 97.3° |
| H1 | C14 | C13 | H10 | 176.4° | 59.9° |
| H1 | C14 | C13 | H11 | 64.6° | 180.0° |
| H1 | C14 | C15 | H17 | 59.0° | 180.0° |
| H1 | C14 | C15 | H18 | 177.4° | 59.9° |
| H2 | C14 | C13 | H10 | 57.6° | 180.0° |
| H2 | C14 | C13 | H11 | 176.5° | 60.0° |
| H2 | C14 | C15 | H17 | 59.9° | 59.9° |
| H2 | C14 | C15 | H18 | 58.5° | 180.0° |
| H4 | C11 | C10 | H8 | 179.1° | 126.6° |
| H4 | C11 | C10 | H9 | 60.0° | 6.7° |
| H5 | C8 | H6 | H7 | 119.9° | 120.0° |
| H14 | C1 | H15 | H16 | 120.0° | 120.0° |
| H17 | C15 | C16 | H19 | 81.7° | 179.9° |
| H17 | C15 | C16 | H20 | 36.8° | 60.0° |
| H18 | C15 | C16 | H19 | 159.9° | 60.1° |
| H18 | C15 | C16 | H20 | 81.6° | 180.0° |
| H19 | C16 | C17 | H21 | 67.9° | 180.0° |
| H19 | C16 | C17 | H22 | 50.7° | 60.0° |
| H20 | C16 | C17 | H21 | 173.7° | 60.0° |
| H20 | C16 | C17 | H22 | 67.7° | NaN° |
| H21 | C17 | C18 | H23 | 176.7° | 179.9° |
| H21 | C17 | C18 | H24 | 64.8° | 60.1° |
| H22 | C17 | C18 | H23 | 58.1° | 60.0° |
| H22 | C17 | C18 | H24 | 176.6° | NaN° |
| H23 | C18 | C19 | H25 | 58.1° | 180.0° |
| H23 | C18 | C19 | H26 | 177.0° | 59.9° |
| H24 | C18 | C19 | H25 | 60.4° | 60.0° |
| H24 | C18 | C19 | H26 | 58.4° | 180.0° |
| H25 | C19 | C20 | H27 | 114.1° | 164.9° |
| H26 | C19 | C20 | H27 | 127.1° | 75.0° |
| H27 | C20 | C21 | H28 | 3.1° | 15.5° |
| H29 | C24 | H30 | H31 | 120.0° | 120.1° |
| H32 | C25 | C26 | H33 | 178.0° | 110.7° |
| H33 | C26 | C27 | H34 | 64.7° | 59.5° |
| H33 | C26 | C27 | H35 | 55.3° | 60.5° |
| H33 | C26 | C27 | H36 | 175.3° | 179.5° |
| H33 | C26 | C28 | H37 | 8.5° | 98.8° |
| H34 | C27 | H35 | H36 | 120.0° | 120.0° |
| H37 | C28 | C29 | H38 | 177.2° | 7.1° |
| H37 | C28 | C29 | H39 | 57.4° | 111.8° |
| H40 | C32 | C34 | H44 | 176.8° | 143.1° |
| H41 | C33 | H42 | H43 | 120.0° | 120.0° |
| H44 | C34 | C35 | H45 | 179.3° | 177.8° |
| H45 | C35 | C36 | H46 | 174.9° | 177.1° |
| H47 | C38 | H48 | H49 | 120.0° | 120.0° |
