A1J0C
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C17 | doub | 1.40Å | 1.40Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C22 | sing | 1.40Å | 1.40Å | Aromatic |
| C17 | C16 | sing | 1.48Å | 1.47Å | |
| O1 | C1 | doub | 1.21Å | 1.26Å | |
| C15 | C16 | doub | 1.33Å | 1.32Å | |
| C15 | C14 | sing | 1.51Å | 1.51Å | |
| O7 | C23 | doub | 1.22Å | 1.22Å | |
| O13 | C46 | doub | 1.21Å | 1.24Å | |
| O4 | C5 | doub | 1.21Å | 1.24Å | |
| C14 | C13 | sing | 1.53Å | 1.54Å | |
| O6 | C12 | doub | 1.21Å | 1.23Å | |
| C1 | O2 | sing | 1.34Å | 1.26Å | |
| C1 | C2 | sing | 1.51Å | 1.54Å | |
| C13 | C12 | sing | 1.51Å | 1.52Å | |
| C13 | N4 | sing | 1.46Å | 1.45Å | |
| C5 | O3 | sing | 1.34Å | 1.26Å | |
| C5 | C4 | sing | 1.51Å | 1.52Å | |
| C25 | C26 | doub | 1.38Å | 1.38Å | Aromatic |
| C25 | C24 | sing | 1.40Å | 1.39Å | Aromatic |
| C45 | C46 | sing | 1.51Å | 1.53Å | |
| C45 | N8 | sing | 1.47Å | 1.48Å | |
| C23 | N4 | sing | 1.35Å | 1.35Å | |
| C23 | C24 | sing | 1.48Å | 1.49Å | |
| C46 | O14 | sing | 1.34Å | 1.24Å | |
| C12 | N3 | sing | 1.35Å | 1.34Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| C3 | C2 | sing | 1.53Å | 1.54Å | |
| C26 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | C29 | doub | 1.40Å | 1.39Å | Aromatic |
| C2 | N1 | sing | 1.47Å | 1.46Å | |
| N8 | C39 | sing | 1.47Å | 1.47Å | |
| N8 | C38 | sing | 1.47Å | 1.46Å | |
| C39 | C40 | sing | 1.53Å | 1.53Å | |
| N3 | C11 | sing | 1.46Å | 1.46Å | |
| C37 | C38 | sing | 1.53Å | 1.49Å | |
| C37 | N7 | sing | 1.47Å | 1.47Å | |
| C27 | C30 | sing | 1.51Å | 1.50Å | |
| C27 | C28 | doub | 1.38Å | 1.39Å | Aromatic |
| O5 | C6 | doub | 1.22Å | 1.24Å | |
| C29 | C28 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.53Å | 1.50Å | |
| C10 | C9 | sing | 1.53Å | 1.51Å | |
| N1 | C6 | sing | 1.35Å | 1.34Å | |
| C6 | N2 | sing | 1.35Å | 1.35Å | |
| O9 | C36 | doub | 1.21Å | 1.26Å | |
| C36 | C35 | sing | 1.51Å | 1.53Å | |
| C36 | O10 | sing | 1.34Å | 1.27Å | |
| C35 | N7 | sing | 1.47Å | 1.48Å | |
| C30 | N5 | sing | 1.46Å | 1.48Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C8 | C7 | sing | 1.53Å | 1.54Å | |
| N7 | C34 | sing | 1.47Å | 1.48Å | |
| C40 | N9 | sing | 1.47Å | 1.47Å | |
| O12 | C44 | doub | 1.21Å | 1.25Å | |
| N2 | C7 | sing | 1.46Å | 1.45Å | |
| C43 | C44 | sing | 1.51Å | 1.53Å | |
| C43 | N9 | sing | 1.47Å | 1.48Å | |
| N5 | C31 | sing | 1.35Å | 1.34Å | |
| C44 | O11 | sing | 1.34Å | 1.25Å | |
| C7 | C47 | sing | 1.51Å | 1.54Å | |
| N9 | C41 | sing | 1.47Å | 1.47Å | |
| C34 | C33 | sing | 1.53Å | 1.52Å | |
| C31 | O8 | doub | 1.21Å | 1.23Å | |
| C31 | C32 | sing | 1.51Å | 1.52Å | |
| C33 | N6 | sing | 1.47Å | 1.47Å | |
| N6 | C32 | sing | 1.47Å | 1.47Å | |
| N6 | C42 | sing | 1.47Å | 1.47Å | |
| C47 | O15 | doub | 1.21Å | 1.24Å | |
| C47 | O16 | sing | 1.34Å | 1.25Å | |
| C41 | C42 | sing | 1.53Å | 1.52Å | |
| C3 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C20 | H11 | sing | 1.08Å | 1.08Å | |
| C18 | H12 | sing | 1.08Å | 1.08Å | |
| C22 | H13 | sing | 1.08Å | 1.08Å | |
| C26 | H14 | sing | 1.08Å | 1.08Å | |
| C25 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C4 | H18 | sing | 1.09Å | 1.10Å | |
| C4 | H19 | sing | 1.09Å | 1.10Å | |
| O2 | H20 | sing | 0.97Å | 0.95Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| O3 | H22 | sing | 0.97Å | 0.95Å | |
| N1 | H23 | sing | 0.97Å | 1.00Å | |
| N2 | H24 | sing | 0.97Å | 1.00Å | |
| C9 | H25 | sing | 1.09Å | 1.10Å | |
| C9 | H26 | sing | 1.09Å | 1.10Å | |
| C11 | H27 | sing | 1.09Å | 1.10Å | |
| C11 | H28 | sing | 1.09Å | 1.10Å | |
| N3 | H29 | sing | 0.97Å | 1.00Å | |
| C15 | H30 | sing | 1.08Å | 1.08Å | |
| C19 | H31 | sing | 1.08Å | 1.08Å | |
| C21 | H32 | sing | 1.08Å | 1.08Å | |
| N4 | H33 | sing | 0.97Å | 1.00Å | |
| C28 | H34 | sing | 1.08Å | 1.08Å | |
| C29 | H35 | sing | 1.08Å | 1.08Å | |
| C30 | H36 | sing | 1.09Å | 1.10Å | |
| C30 | H37 | sing | 1.09Å | 1.10Å | |
| N5 | H38 | sing | 0.97Å | 1.00Å | |
| C32 | H39 | sing | 1.09Å | 1.10Å | |
| C32 | H40 | sing | 1.09Å | 1.10Å | |
| C33 | H42 | sing | 1.09Å | 1.10Å | |
| C33 | H43 | sing | 1.09Å | 1.10Å | |
| C34 | H44 | sing | 1.09Å | 1.10Å | |
| C34 | H45 | sing | 1.09Å | 1.10Å | |
| C35 | H47 | sing | 1.09Å | 1.10Å | |
| C35 | H48 | sing | 1.09Å | 1.10Å | |
| O10 | H49 | sing | 0.97Å | 0.95Å | |
| C37 | H50 | sing | 1.09Å | 1.10Å | |
| C37 | H51 | sing | 1.09Å | 1.10Å | |
| C38 | H52 | sing | 1.09Å | 1.10Å | |
| C38 | H53 | sing | 1.09Å | 1.10Å | |
| C39 | H55 | sing | 1.09Å | 1.10Å | |
| C39 | H56 | sing | 1.09Å | 1.10Å | |
| C40 | H57 | sing | 1.09Å | 1.10Å | |
| C40 | H58 | sing | 1.09Å | 1.10Å | |
| C41 | H59 | sing | 1.09Å | 1.10Å | |
| C41 | H60 | sing | 1.09Å | 1.10Å | |
| C42 | H61 | sing | 1.09Å | 1.10Å | |
| C42 | H62 | sing | 1.09Å | 1.10Å | |
| C43 | H63 | sing | 1.09Å | 1.10Å | |
| C43 | H64 | sing | 1.09Å | 1.10Å | |
| O11 | H65 | sing | 0.97Å | 0.95Å | |
| C45 | H66 | sing | 1.09Å | 1.10Å | |
| C45 | H67 | sing | 1.09Å | 1.10Å | |
| O14 | H68 | sing | 0.97Å | 0.95Å | |
| O16 | H69 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C19 | C18 | 120.0° | 120.1° |
| C19 | C20 | C21 | 119.9° | 120.3° |
| C19 | C20 | H11 | 120.0° | 119.9° |
| C20 | C19 | H31 | 120.0° | 119.9° |
| C19 | C18 | C17 | 121.0° | 119.9° |
| C19 | C18 | H12 | 119.5° | 120.1° |
| C18 | C19 | H31 | 120.0° | 120.0° |
| C20 | C21 | C22 | 120.4° | 120.2° |
| C21 | C20 | H11 | 120.0° | 119.9° |
| C20 | C21 | H32 | 119.8° | 119.9° |
| C18 | C17 | C22 | 118.0° | 119.7° |
| C18 | C17 | C16 | 122.2° | 120.1° |
| C17 | C18 | H12 | 119.5° | 120.0° |
| C21 | C22 | C17 | 120.7° | 119.8° |
| C21 | C22 | H13 | 119.6° | 120.1° |
| C22 | C21 | H32 | 119.8° | 119.9° |
| C22 | C17 | C16 | 119.8° | 120.1° |
| C17 | C22 | H13 | 119.7° | 120.1° |
| C17 | C16 | C15 | 128.0° | 120.0° |
| C17 | C16 | H16 | 116.0° | 120.0° |
| O1 | C1 | O2 | 125.0° | 120.0° |
| O1 | C1 | C2 | 117.0° | 120.0° |
| C16 | C15 | C14 | 125.3° | 120.0° |
| C15 | C16 | H16 | 116.0° | 120.0° |
| C16 | C15 | H30 | 117.4° | 119.9° |
| C15 | C14 | C13 | 110.1° | 109.5° |
| C15 | C14 | H9 | 109.3° | 109.5° |
| C15 | C14 | H10 | 109.3° | 109.5° |
| C14 | C15 | H30 | 117.4° | 120.1° |
| O7 | C23 | N4 | 123.6° | 120.0° |
| O7 | C23 | C24 | 119.3° | 120.0° |
| O13 | C46 | C45 | 116.4° | 120.0° |
| O13 | C46 | O14 | 125.4° | 120.0° |
| O4 | C5 | O3 | 123.5° | 120.0° |
| O4 | C5 | C4 | 117.4° | 120.0° |
| C14 | C13 | C12 | 108.2° | 109.5° |
| C14 | C13 | N4 | 114.2° | 109.5° |
| C13 | C14 | H9 | 109.3° | 109.4° |
| C13 | C14 | H10 | 109.3° | 109.5° |
| C14 | C13 | H17 | 107.8° | 109.5° |
| O6 | C12 | C13 | 119.6° | 120.0° |
| O6 | C12 | N3 | 123.4° | 120.0° |
| O2 | C1 | C2 | 118.0° | 120.0° |
| C1 | O2 | H20 | 109.5° | 117.0° |
| C1 | C2 | C3 | 109.4° | 109.5° |
| C1 | C2 | N1 | 112.6° | 109.5° |
| C1 | C2 | H21 | 107.8° | 109.4° |
| C12 | C13 | N4 | 109.5° | 109.5° |
| C13 | C12 | N3 | 116.9° | 120.0° |
| C12 | C13 | H17 | 108.1° | 109.5° |
| C13 | N4 | C23 | 122.3° | 120.0° |
| N4 | C13 | H17 | 108.9° | 109.4° |
| C13 | N4 | H33 | 118.8° | 120.0° |
| O3 | C5 | C4 | 119.1° | 120.0° |
| C5 | O3 | H22 | 109.5° | 117.0° |
| C5 | C4 | C3 | 116.4° | 109.5° |
| C5 | C4 | H18 | 107.7° | 109.4° |
| C5 | C4 | H19 | 107.7° | 109.5° |
| C26 | C25 | C24 | 120.2° | 119.8° |
| C25 | C26 | C27 | 119.8° | 120.1° |
| C25 | C26 | H14 | 120.1° | 119.9° |
| C26 | C25 | H15 | 119.9° | 120.1° |
| C25 | C24 | C23 | 118.9° | 120.1° |
| C25 | C24 | C29 | 120.2° | 119.7° |
| C24 | C25 | H15 | 119.9° | 120.1° |
| C46 | C45 | N8 | 120.6° | 109.5° |
| C45 | C46 | O14 | 118.2° | 120.0° |
| C46 | C45 | H66 | 106.6° | 109.5° |
| C46 | C45 | H67 | 106.6° | 109.5° |
| C45 | N8 | C39 | 114.9° | 111.0° |
| C45 | N8 | C38 | 113.8° | 111.0° |
| N8 | C45 | H66 | 106.6° | 109.5° |
| N8 | C45 | H67 | 106.6° | 109.5° |
| N4 | C23 | C24 | 116.9° | 120.0° |
| C23 | N4 | H33 | 118.9° | 120.0° |
| C23 | C24 | C29 | 120.9° | 120.1° |
| C46 | O14 | H68 | 109.5° | 117.0° |
| C12 | N3 | C11 | 123.5° | 120.0° |
| C12 | N3 | H29 | 118.2° | 120.0° |
| C4 | C3 | C2 | 111.6° | 109.5° |
| C4 | C3 | H1 | 108.9° | 109.5° |
| C4 | C3 | H2 | 109.0° | 109.4° |
| C3 | C4 | H18 | 107.7° | 109.5° |
| C3 | C4 | H19 | 107.7° | 109.5° |
| C3 | C2 | N1 | 110.4° | 109.5° |
| C2 | C3 | H1 | 108.9° | 109.5° |
| C2 | C3 | H2 | 108.9° | 109.5° |
| C3 | C2 | H21 | 107.8° | 109.5° |
| C26 | C27 | C30 | 120.2° | 119.9° |
| C26 | C27 | C28 | 119.7° | 120.3° |
| C27 | C26 | H14 | 120.1° | 119.9° |
| C24 | C29 | C28 | 119.4° | 119.8° |
| C24 | C29 | H35 | 120.3° | 120.1° |
| C2 | N1 | C6 | 116.7° | 120.0° |
| N1 | C2 | H21 | 108.8° | 109.5° |
| C2 | N1 | H23 | 121.6° | 120.0° |
| C39 | N8 | C38 | 112.7° | 111.0° |
| N8 | C39 | C40 | 114.9° | 109.5° |
| N8 | C39 | H55 | 108.1° | 109.5° |
| N8 | C39 | H56 | 108.1° | 109.4° |
| N8 | C38 | C37 | 116.9° | 109.5° |
| N8 | C38 | H52 | 107.6° | 109.4° |
| N8 | C38 | H53 | 107.6° | 109.5° |
| C39 | C40 | N9 | 113.7° | 109.5° |
| C40 | C39 | H55 | 108.1° | 109.5° |
| C40 | C39 | H56 | 108.1° | 109.5° |
| C39 | C40 | H57 | 108.4° | 109.5° |
| C39 | C40 | H58 | 108.4° | 109.5° |
| N3 | C11 | C10 | 110.2° | 109.5° |
| N3 | C11 | H27 | 109.3° | 109.5° |
| N3 | C11 | H28 | 109.3° | 109.5° |
| C11 | N3 | H29 | 118.3° | 120.1° |
| C38 | C37 | N7 | 110.0° | 109.5° |
| C38 | C37 | H50 | 109.4° | 109.5° |
| C38 | C37 | H51 | 109.4° | 109.5° |
| C37 | C38 | H52 | 107.6° | 109.5° |
| C37 | C38 | H53 | 107.6° | 109.5° |
| C37 | N7 | C35 | 114.3° | 111.0° |
| C37 | N7 | C34 | 121.3° | 111.0° |
| N7 | C37 | H50 | 109.3° | 109.4° |
| N7 | C37 | H51 | 109.3° | 109.5° |
| C30 | C27 | C28 | 119.9° | 119.8° |
| C27 | C30 | N5 | 110.7° | 109.5° |
| C27 | C30 | H36 | 109.1° | 109.4° |
| C27 | C30 | H37 | 109.2° | 109.5° |
| C27 | C28 | C29 | 120.7° | 120.2° |
| C27 | C28 | H34 | 119.7° | 119.9° |
| O5 | C6 | N1 | 121.0° | 120.0° |
| O5 | C6 | N2 | 122.8° | 120.0° |
| C29 | C28 | H34 | 119.6° | 119.9° |
| C28 | C29 | H35 | 120.3° | 120.1° |
| C11 | C10 | C9 | 114.2° | 109.5° |
| C11 | C10 | H7 | 108.3° | 109.4° |
| C11 | C10 | H8 | 108.3° | 109.5° |
| C10 | C11 | H27 | 109.2° | 109.5° |
| C10 | C11 | H28 | 109.3° | 109.5° |
| C10 | C9 | C8 | 107.3° | 109.5° |
| C9 | C10 | H7 | 108.3° | 109.5° |
| C9 | C10 | H8 | 108.3° | 109.5° |
| C10 | C9 | H25 | 110.0° | 109.5° |
| C10 | C9 | H26 | 110.0° | 109.5° |
| N1 | C6 | N2 | 116.2° | 120.0° |
| C6 | N1 | H23 | 121.6° | 120.0° |
| C6 | N2 | C7 | 124.0° | 119.9° |
| C6 | N2 | H24 | 118.0° | 120.0° |
| O9 | C36 | C35 | 118.1° | 120.0° |
| O9 | C36 | O10 | 126.0° | 120.0° |
| C35 | C36 | O10 | 116.0° | 120.0° |
| C36 | C35 | N7 | 103.0° | 109.5° |
| C36 | C35 | H47 | 111.1° | 109.4° |
| C36 | C35 | H48 | 111.0° | 109.5° |
| C36 | O10 | H49 | 109.5° | 117.0° |
| C35 | N7 | C34 | 116.1° | 111.0° |
| N7 | C35 | H47 | 111.0° | 109.5° |
| N7 | C35 | H48 | 111.1° | 109.5° |
| C30 | N5 | C31 | 123.8° | 120.0° |
| N5 | C30 | H36 | 109.2° | 109.5° |
| N5 | C30 | H37 | 109.2° | 109.5° |
| C30 | N5 | H38 | 118.1° | 120.0° |
| C9 | C8 | C7 | 115.4° | 109.5° |
| C9 | C8 | H3 | 108.0° | 109.5° |
| C9 | C8 | H4 | 108.0° | 109.5° |
| C8 | C9 | H25 | 110.0° | 109.4° |
| C8 | C9 | H26 | 110.0° | 109.5° |
| C8 | C7 | N2 | 107.6° | 109.4° |
| C8 | C7 | C47 | 113.2° | 109.5° |
| C7 | C8 | H3 | 108.0° | 109.5° |
| C7 | C8 | H4 | 108.0° | 109.5° |
| C8 | C7 | H5 | 108.6° | 109.4° |
| N7 | C34 | C33 | 118.2° | 109.5° |
| N7 | C34 | H44 | 107.2° | 109.5° |
| N7 | C34 | H45 | 107.2° | 109.5° |
| C40 | N9 | C43 | 114.1° | 111.0° |
| C40 | N9 | C41 | 116.5° | 111.0° |
| N9 | C40 | H57 | 108.4° | 109.5° |
| N9 | C40 | H58 | 108.4° | 109.5° |
| O12 | C44 | C43 | 116.4° | 120.0° |
| O12 | C44 | O11 | 125.7° | 120.0° |
| N2 | C7 | C47 | 109.2° | 109.5° |
| N2 | C7 | H5 | 109.7° | 109.5° |
| C7 | N2 | H24 | 118.0° | 120.0° |
| C44 | C43 | N9 | 118.6° | 109.5° |
| C43 | C44 | O11 | 117.9° | 120.0° |
| C44 | C43 | H63 | 107.1° | 109.5° |
| C44 | C43 | H64 | 107.1° | 109.4° |
| C43 | N9 | C41 | 114.0° | 111.0° |
| N9 | C43 | H63 | 107.1° | 109.5° |
| N9 | C43 | H64 | 107.2° | 109.5° |
| N5 | C31 | O8 | 123.4° | 120.0° |
| N5 | C31 | C32 | 116.8° | 120.0° |
| C31 | N5 | H38 | 118.1° | 120.0° |
| C44 | O11 | H65 | 109.5° | 117.0° |
| C7 | C47 | O15 | 116.2° | 120.0° |
| C7 | C47 | O16 | 118.5° | 120.0° |
| C47 | C7 | H5 | 108.5° | 109.5° |
| N9 | C41 | C42 | 113.5° | 109.5° |
| N9 | C41 | H59 | 108.5° | 109.5° |
| N9 | C41 | H60 | 108.4° | 109.5° |
| C34 | C33 | N6 | 113.4° | 109.5° |
| C34 | C33 | H42 | 108.5° | 109.5° |
| C34 | C33 | H43 | 108.5° | 109.5° |
| C33 | C34 | H44 | 107.3° | 109.4° |
| C33 | C34 | H45 | 107.3° | 109.5° |
| O8 | C31 | C32 | 119.8° | 120.0° |
| C31 | C32 | N6 | 119.8° | 109.5° |
| C31 | C32 | H39 | 106.8° | 109.5° |
| C31 | C32 | H40 | 106.8° | 109.5° |
| C33 | N6 | C32 | 111.3° | 111.0° |
| C33 | N6 | C42 | 113.0° | 111.0° |
| N6 | C33 | H42 | 108.5° | 109.5° |
| N6 | C33 | H43 | 108.5° | 109.5° |
| C32 | N6 | C42 | 111.8° | 111.0° |
| N6 | C32 | H39 | 106.8° | 109.5° |
| N6 | C32 | H40 | 106.8° | 109.4° |
| N6 | C42 | C41 | 114.1° | 109.4° |
| N6 | C42 | H61 | 108.3° | 109.5° |
| N6 | C42 | H62 | 108.3° | 109.5° |
| O15 | C47 | O16 | 125.2° | 120.0° |
| C47 | O16 | H69 | 109.5° | 117.0° |
| C42 | C41 | H59 | 108.5° | 109.4° |
| C42 | C41 | H60 | 108.5° | 109.5° |
| C41 | C42 | H61 | 108.3° | 109.5° |
| C41 | C42 | H62 | 108.3° | 109.4° |
| H1 | C3 | H2 | 109.5° | 109.4° |
| H3 | C8 | H4 | 109.4° | 109.5° |
| H7 | C10 | H8 | 109.5° | 109.5° |
| H9 | C14 | H10 | 109.5° | 109.5° |
| H18 | C4 | H19 | 109.5° | 109.4° |
| H25 | C9 | H26 | 109.4° | 109.4° |
| H27 | C11 | H28 | 109.5° | 109.5° |
| H36 | C30 | H37 | 109.4° | 109.5° |
| H39 | C32 | H40 | 109.5° | 109.5° |
| H42 | C33 | H43 | 109.5° | 109.5° |
| H44 | C34 | H45 | 109.5° | 109.5° |
| H47 | C35 | H48 | 109.5° | 109.5° |
| H50 | C37 | H51 | 109.4° | 109.5° |
| H52 | C38 | H53 | 109.5° | 109.4° |
| H55 | C39 | H56 | 109.4° | 109.5° |
| H57 | C40 | H58 | 109.5° | 109.5° |
| H59 | C41 | H60 | 109.5° | 109.5° |
| H61 | C42 | H62 | 109.4° | 109.5° |
| H63 | C43 | H64 | 109.5° | 109.4° |
| H66 | C45 | H67 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C19 | C18 | H31 | 180.0° | 180.0° |
| C19 | C20 | C21 | H11 | 180.0° | 179.7° |
| C20 | C19 | C18 | C17 | 1.2° | 0.0° |
| C19 | C20 | C21 | C22 | 0.3° | 0.3° |
| C20 | C19 | C18 | H12 | 178.8° | 179.7° |
| C19 | C20 | C21 | H32 | 179.7° | 179.7° |
| C18 | C19 | C20 | C21 | 0.4° | 0.0° |
| C19 | C18 | C17 | H12 | 180.0° | 179.7° |
| C19 | C18 | C17 | C22 | 1.3° | 0.3° |
| C19 | C18 | C17 | C16 | 179.9° | 179.8° |
| C18 | C19 | C20 | H11 | 179.6° | 179.8° |
| C20 | C21 | C22 | H32 | 180.0° | 180.0° |
| C20 | C21 | C22 | C17 | 0.2° | 0.6° |
| C20 | C21 | C22 | H13 | 179.8° | 180.0° |
| C21 | C20 | C19 | H31 | 179.7° | 180.0° |
| C18 | C17 | C22 | C21 | 0.6° | 0.6° |
| C18 | C17 | C22 | C16 | 178.8° | 179.9° |
| C18 | C17 | C16 | C15 | 27.2° | 180.0° |
| C18 | C17 | C22 | H13 | 179.4° | 180.0° |
| C18 | C17 | C16 | H16 | 152.8° | 0.1° |
| C17 | C18 | C19 | H31 | 178.8° | 180.0° |
| C21 | C22 | C17 | H13 | 180.0° | 179.4° |
| C21 | C22 | C17 | C16 | 179.4° | 179.5° |
| C22 | C21 | C20 | H11 | 179.7° | 180.0° |
| C22 | C17 | C16 | C15 | 154.0° | 0.1° |
| C22 | C17 | C18 | H12 | 178.7° | 180.0° |
| C22 | C17 | C16 | H16 | 26.0° | 180.0° |
| C17 | C22 | C21 | H32 | 179.8° | 179.4° |
| C17 | C16 | C15 | H16 | 180.0° | 179.9° |
| C17 | C16 | C15 | C14 | 171.4° | 180.0° |
| C16 | C17 | C18 | H12 | 0.1° | 0.1° |
| C16 | C17 | C22 | H13 | 0.6° | 0.1° |
| C17 | C16 | C15 | H30 | 8.6° | 0.1° |
| O1 | C1 | O2 | C2 | 178.8° | 179.9° |
| O1 | C1 | C2 | C3 | 82.3° | 120.1° |
| O1 | C1 | C2 | N1 | 154.6° | 0.0° |
| O1 | C1 | O2 | H20 | 0.0° | 0.0° |
| O1 | C1 | C2 | H21 | 34.7° | 119.9° |
| C16 | C15 | C14 | H30 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 135.8° | 125.0° |
| C16 | C15 | C14 | H9 | 104.1° | 5.0° |
| C16 | C15 | C14 | H10 | 15.7° | 114.9° |
| C15 | C14 | C13 | H9 | 120.1° | 120.0° |
| C15 | C14 | C13 | H10 | 120.1° | 120.0° |
| C15 | C14 | C13 | C12 | 170.3° | 175.0° |
| C15 | C14 | C13 | N4 | 67.6° | 65.0° |
| C15 | C14 | H9 | H10 | 119.7° | 120.0° |
| C14 | C15 | C16 | H16 | 8.6° | 0.1° |
| C15 | C14 | C13 | H17 | 53.7° | 55.0° |
| O7 | C23 | N4 | C13 | 17.9° | 0.0° |
| O7 | C23 | C24 | C25 | 49.6° | 0.1° |
| O7 | C23 | N4 | C24 | 175.3° | 180.0° |
| O7 | C23 | C24 | C29 | 131.2° | 180.0° |
| O7 | C23 | N4 | H33 | 162.1° | 180.0° |
| O13 | C46 | C45 | O14 | 179.9° | 179.9° |
| O13 | C46 | C45 | N8 | 150.3° | 0.0° |
| O13 | C46 | C45 | H66 | 88.1° | 120.0° |
| O13 | C46 | C45 | H67 | 28.8° | 120.0° |
| O13 | C46 | O14 | H68 | 0.0° | 0.1° |
| O4 | C5 | O3 | C4 | 179.7° | 179.9° |
| O4 | C5 | C4 | C3 | 19.8° | 0.0° |
| O4 | C5 | C4 | H18 | 101.2° | 120.1° |
| O4 | C5 | C4 | H19 | 140.8° | 120.0° |
| O4 | C5 | O3 | H22 | 0.0° | 0.1° |
| C14 | C13 | C12 | O6 | 74.5° | 120.0° |
| C14 | C13 | C12 | N4 | 125.0° | 120.0° |
| C14 | C13 | C12 | H17 | 116.4° | 120.0° |
| C14 | C13 | N4 | H17 | 120.6° | 120.0° |
| C14 | C13 | N4 | C23 | 118.0° | 85.0° |
| C14 | C13 | C12 | N3 | 103.7° | 60.0° |
| C13 | C14 | H9 | H10 | 119.7° | 120.0° |
| C13 | C14 | C15 | H30 | 44.2° | 55.0° |
| C14 | C13 | N4 | H33 | 62.0° | 95.0° |
| O6 | C12 | C13 | N3 | 178.2° | 180.0° |
| O6 | C12 | C13 | N4 | 160.5° | 0.0° |
| O6 | C12 | N3 | C11 | 15.5° | 0.0° |
| O6 | C12 | C13 | H17 | 41.9° | 120.0° |
| O6 | C12 | N3 | H29 | 164.4° | 180.0° |
| O2 | C1 | C2 | C3 | 96.6° | 60.0° |
| O2 | C1 | C2 | N1 | 26.5° | 180.0° |
| O2 | C1 | C2 | H21 | 146.5° | 60.0° |
| C1 | C2 | C3 | C4 | 66.2° | 175.0° |
| C1 | C2 | C3 | N1 | 124.4° | 120.0° |
| C1 | C2 | C3 | H21 | 116.9° | 119.9° |
| C1 | C2 | N1 | H21 | 119.4° | 119.9° |
| C1 | C2 | N1 | C6 | 48.6° | 85.0° |
| C1 | C2 | C3 | H1 | 173.5° | 55.0° |
| C1 | C2 | C3 | H2 | 54.1° | 65.0° |
| C2 | C1 | O2 | H20 | 178.8° | 180.0° |
| C1 | C2 | N1 | H23 | 131.4° | 95.0° |
| C12 | C13 | N4 | H17 | 118.0° | 120.0° |
| C12 | C13 | N4 | C23 | 120.6° | 155.0° |
| C13 | C12 | N3 | C11 | 162.6° | 180.0° |
| C12 | C13 | C14 | H9 | 50.2° | 65.0° |
| C12 | C13 | C14 | H10 | 69.6° | 55.0° |
| C13 | C12 | N3 | H29 | 17.4° | 0.0° |
| C12 | C13 | N4 | H33 | 59.4° | 25.0° |
| C13 | N4 | C23 | H33 | 180.0° | 179.9° |
| C13 | N4 | C23 | C24 | 157.5° | 180.0° |
| N4 | C13 | C12 | N3 | 21.3° | 180.0° |
| N4 | C13 | C14 | H9 | 172.4° | 55.0° |
| N4 | C13 | C14 | H10 | 52.6° | 175.0° |
| O3 | C5 | C4 | C3 | 159.9° | 180.0° |
| O3 | C5 | C4 | H18 | 79.1° | 60.0° |
| O3 | C5 | C4 | H19 | 38.9° | 59.9° |
| C5 | C4 | C3 | H18 | 121.0° | 120.0° |
| C5 | C4 | C3 | H19 | 121.0° | 120.1° |
| C5 | C4 | C3 | C2 | 166.3° | 180.0° |
| C5 | C4 | C3 | H1 | 73.4° | 59.9° |
| C5 | C4 | C3 | H2 | 46.0° | 60.0° |
| C5 | C4 | H18 | H19 | 116.8° | 120.0° |
| C4 | C5 | O3 | H22 | 179.7° | 180.0° |
| C26 | C25 | C24 | H15 | 180.0° | 180.0° |
| C26 | C25 | C24 | C23 | 178.5° | 180.0° |
| C25 | C26 | C27 | H14 | 180.0° | 180.0° |
| C26 | C25 | C24 | C29 | 0.7° | 0.1° |
| C25 | C26 | C27 | C30 | 178.2° | 180.0° |
| C25 | C26 | C27 | C28 | 1.3° | 0.3° |
| C25 | C24 | C23 | N4 | 125.9° | 179.9° |
| C25 | C24 | C23 | C29 | 179.2° | 179.9° |
| C24 | C25 | C26 | C27 | 1.7° | 0.0° |
| C25 | C24 | C29 | C28 | 0.6° | 0.3° |
| C24 | C25 | C26 | H14 | 178.3° | 179.9° |
| C25 | C24 | C29 | H35 | 179.4° | 179.9° |
| C46 | C45 | N8 | H66 | 121.6° | 120.0° |
| C46 | C45 | N8 | H67 | 121.5° | 120.0° |
| C46 | C45 | N8 | C39 | 53.6° | 68.6° |
| C46 | C45 | N8 | C38 | 78.5° | 167.4° |
| C46 | C45 | H66 | H67 | 115.0° | 120.0° |
| C45 | C46 | O14 | H68 | 179.9° | 180.0° |
| N8 | C45 | C46 | O14 | 29.8° | 180.0° |
| C45 | N8 | C39 | C38 | 132.5° | 123.9° |
| C45 | N8 | C39 | C40 | 144.7° | 6.4° |
| C45 | N8 | C38 | C37 | 56.0° | 2.8° |
| C45 | N8 | C38 | H52 | 177.1° | 117.2° |
| C45 | N8 | C38 | H53 | 65.1° | 122.9° |
| C45 | N8 | C39 | H55 | 94.5° | 113.6° |
| C45 | N8 | C39 | H56 | 23.9° | 126.4° |
| N8 | C45 | H66 | H67 | 114.9° | 120.0° |
| N4 | C23 | C24 | C29 | 53.2° | 0.0° |
| C23 | N4 | C13 | H17 | 2.6° | 35.0° |
| C23 | C24 | C29 | C28 | 179.8° | 179.7° |
| C23 | C24 | C25 | H15 | 1.5° | 0.0° |
| C24 | C23 | N4 | H33 | 22.5° | 0.0° |
| C23 | C24 | C29 | H35 | 0.2° | 0.0° |
| O14 | C46 | C45 | H66 | 91.8° | 60.0° |
| O14 | C46 | C45 | H67 | 151.3° | 60.0° |
| C12 | N3 | C11 | H29 | 180.0° | 179.9° |
| C12 | N3 | C11 | C10 | 79.2° | 180.0° |
| N3 | C12 | C13 | H17 | 139.8° | 60.0° |
| C12 | N3 | C11 | H27 | 40.9° | 60.0° |
| C12 | N3 | C11 | H28 | 160.7° | 60.0° |
| C4 | C3 | C2 | H1 | 120.3° | 120.0° |
| C4 | C3 | C2 | H2 | 120.3° | 120.0° |
| C4 | C3 | C2 | N1 | 58.2° | 65.0° |
| C4 | C3 | H1 | H2 | 119.1° | 119.9° |
| C3 | C4 | H18 | H19 | 116.8° | 120.0° |
| C4 | C3 | C2 | H21 | 176.9° | 55.1° |
| C3 | C2 | N1 | H21 | 118.1° | 120.1° |
| C3 | C2 | N1 | C6 | 171.1° | 155.0° |
| C2 | C3 | H1 | H2 | 119.0° | 120.0° |
| C2 | C3 | C4 | H18 | 45.3° | 60.0° |
| C2 | C3 | C4 | H19 | 72.7° | 60.0° |
| C3 | C2 | N1 | H23 | 8.9° | 25.0° |
| C26 | C27 | C30 | C28 | 177.0° | 179.7° |
| C26 | C27 | C28 | C29 | 0.0° | 0.6° |
| C26 | C27 | C30 | N5 | 108.5° | 89.7° |
| C27 | C26 | C25 | H15 | 178.4° | 180.0° |
| C26 | C27 | C28 | H34 | 179.9° | 179.8° |
| C26 | C27 | C30 | H36 | 11.7° | 30.3° |
| C26 | C27 | C30 | H37 | 131.2° | 150.3° |
| C24 | C29 | C28 | C27 | 1.0° | 0.6° |
| C24 | C29 | C28 | H35 | 180.0° | 179.8° |
| C29 | C24 | C25 | H15 | 179.3° | 180.0° |
| C24 | C29 | C28 | H34 | 179.0° | 179.8° |
| C2 | N1 | C6 | O5 | 20.6° | 0.1° |
| C2 | N1 | C6 | H23 | 180.0° | 180.0° |
| C2 | N1 | C6 | N2 | 158.9° | 180.0° |
| N1 | C2 | C3 | H1 | 62.1° | 175.0° |
| N1 | C2 | C3 | H2 | 178.6° | 55.0° |
| N8 | C39 | C40 | H55 | 120.8° | 120.1° |
| N8 | C39 | C40 | H56 | 120.8° | 120.0° |
| C39 | N8 | C38 | C37 | 170.9° | 126.7° |
| N8 | C39 | C40 | N9 | 78.8° | 125.3° |
| C39 | N8 | C38 | H52 | 49.8° | 6.8° |
| C39 | N8 | C38 | H53 | 68.0° | 113.2° |
| N8 | C39 | H55 | H56 | 117.6° | 120.0° |
| N8 | C39 | C40 | H57 | 41.9° | 5.3° |
| N8 | C39 | C40 | H58 | 160.6° | 114.7° |
| C39 | N8 | C45 | H66 | 175.1° | 171.4° |
| C39 | N8 | C45 | H67 | 68.0° | 51.4° |
| C38 | N8 | C39 | C40 | 12.1° | 130.4° |
| N8 | C38 | C37 | H52 | 121.1° | 120.0° |
| N8 | C38 | C37 | H53 | 121.1° | 120.0° |
| N8 | C38 | C37 | N7 | 160.0° | 120.9° |
| N8 | C38 | C37 | H50 | 39.9° | 119.2° |
| N8 | C38 | C37 | H51 | 79.9° | 0.9° |
| N8 | C38 | H52 | H53 | 116.6° | 120.0° |
| C38 | N8 | C39 | H55 | 132.9° | 10.3° |
| C38 | N8 | C39 | H56 | 108.7° | 109.7° |
| C38 | N8 | C45 | H66 | 43.1° | 47.4° |
| C38 | N8 | C45 | H67 | 160.0° | 72.5° |
| C39 | C40 | N9 | H57 | 120.6° | 120.0° |
| C39 | C40 | N9 | H58 | 120.6° | 120.0° |
| C39 | C40 | N9 | C43 | 58.5° | 0.3° |
| C39 | C40 | N9 | C41 | 165.4° | 124.3° |
| C40 | C39 | H55 | H56 | 117.5° | 120.0° |
| C39 | C40 | H57 | H58 | 118.1° | 120.0° |
| N3 | C11 | C10 | H27 | 120.1° | 120.0° |
| N3 | C11 | C10 | H28 | 120.1° | 120.0° |
| N3 | C11 | C10 | C9 | 170.1° | 179.9° |
| N3 | C11 | C10 | H7 | 49.4° | 60.0° |
| N3 | C11 | C10 | H8 | 69.2° | 60.0° |
| N3 | C11 | H27 | H28 | 119.6° | 120.0° |
| C38 | C37 | N7 | H50 | 120.1° | 120.0° |
| C38 | C37 | N7 | H51 | 120.1° | 120.0° |
| C38 | C37 | N7 | C35 | 109.0° | 107.2° |
| C38 | C37 | N7 | C34 | 38.0° | 128.8° |
| C38 | C37 | H50 | H51 | 119.8° | 120.0° |
| C37 | C38 | H52 | H53 | 116.7° | 120.0° |
| C37 | N7 | C35 | C36 | 112.3° | 66.1° |
| C37 | N7 | C35 | C34 | 148.8° | 124.0° |
| C37 | N7 | C34 | C33 | 113.8° | 131.1° |
| C37 | N7 | C34 | H44 | 125.0° | 108.9° |
| C37 | N7 | C34 | H45 | 7.4° | 11.2° |
| C37 | N7 | C35 | H47 | 6.7° | 174.0° |
| C37 | N7 | C35 | H48 | 128.8° | 54.0° |
| N7 | C37 | H50 | H51 | 119.7° | 120.0° |
| N7 | C37 | C38 | H52 | 78.9° | 0.9° |
| N7 | C37 | C38 | H53 | 39.0° | 119.1° |
| C30 | C27 | C28 | C29 | 176.9° | 179.7° |
| C27 | C30 | N5 | H36 | 120.2° | 119.9° |
| C27 | C30 | N5 | H37 | 120.2° | 120.0° |
| C27 | C30 | N5 | C31 | 107.1° | 180.0° |
| C30 | C27 | C26 | H14 | 1.8° | 0.0° |
| C30 | C27 | C28 | H34 | 3.1° | 0.1° |
| C27 | C30 | H36 | H37 | 119.4° | 120.0° |
| C27 | C30 | N5 | H38 | 72.9° | 0.1° |
| C27 | C28 | C29 | H34 | 180.0° | 179.6° |
| C28 | C27 | C30 | N5 | 68.4° | 90.0° |
| C28 | C27 | C26 | H14 | 178.7° | 179.7° |
| C27 | C28 | C29 | H35 | 179.0° | 179.6° |
| C28 | C27 | C30 | H36 | 171.4° | 150.1° |
| C28 | C27 | C30 | H37 | 51.8° | 30.0° |
| O5 | C6 | N1 | N2 | 179.5° | 179.9° |
| O5 | C6 | N2 | C7 | 2.7° | 0.1° |
| O5 | C6 | N1 | H23 | 159.4° | 179.9° |
| O5 | C6 | N2 | H24 | 177.3° | 180.0° |
| C11 | C10 | C9 | H7 | 120.7° | 120.0° |
| C11 | C10 | C9 | H8 | 120.7° | 120.0° |
| C11 | C10 | C9 | C8 | 176.9° | 180.0° |
| C11 | C10 | H7 | H8 | 117.9° | 120.0° |
| C11 | C10 | C9 | H25 | 63.4° | 60.0° |
| C11 | C10 | C9 | H26 | 57.2° | 60.0° |
| C10 | C11 | H27 | H28 | 119.7° | 120.0° |
| C10 | C11 | N3 | H29 | 100.8° | 0.1° |
| C10 | C9 | C8 | H25 | 119.7° | 120.0° |
| C10 | C9 | C8 | H26 | 119.7° | 120.1° |
| C10 | C9 | C8 | C7 | 165.4° | 180.0° |
| C10 | C9 | C8 | H3 | 44.5° | 60.0° |
| C10 | C9 | C8 | H4 | 73.7° | 60.0° |
| C9 | C10 | H7 | H8 | 117.9° | 120.1° |
| C10 | C9 | H25 | H26 | 121.0° | 120.1° |
| C9 | C10 | C11 | H27 | 69.8° | 60.0° |
| C9 | C10 | C11 | H28 | 50.0° | 60.0° |
| N1 | C6 | N2 | C7 | 176.8° | 180.0° |
| C6 | N1 | C2 | H21 | 70.8° | 34.9° |
| N1 | C6 | N2 | H24 | 3.2° | 0.0° |
| C6 | N2 | C7 | C8 | 83.6° | 155.0° |
| C6 | N2 | C7 | H24 | 180.0° | 179.9° |
| C6 | N2 | C7 | C47 | 153.1° | 85.0° |
| C6 | N2 | C7 | H5 | 34.3° | 35.1° |
| N2 | C6 | N1 | H23 | 21.1° | 0.0° |
| O9 | C36 | C35 | O10 | 179.0° | 179.9° |
| O9 | C36 | C35 | N7 | 167.1° | 0.0° |
| O9 | C36 | C35 | H47 | 73.9° | 120.0° |
| O9 | C36 | C35 | H48 | 48.1° | 120.0° |
| O9 | C36 | O10 | H49 | 0.0° | 0.1° |
| C36 | C35 | N7 | H47 | 119.0° | 119.9° |
| C36 | C35 | N7 | H48 | 118.9° | 120.1° |
| C36 | C35 | N7 | C34 | 98.9° | 169.9° |
| C36 | C35 | H47 | H48 | 123.0° | 120.0° |
| C35 | C36 | O10 | H49 | 178.9° | 180.0° |
| O10 | C36 | C35 | N7 | 11.9° | 180.0° |
| O10 | C36 | C35 | H47 | 107.1° | 60.1° |
| O10 | C36 | C35 | H48 | 130.8° | 59.9° |
| C35 | N7 | C34 | C33 | 32.6° | 104.9° |
| C35 | N7 | C34 | H44 | 88.6° | 15.1° |
| C35 | N7 | C34 | H45 | 153.9° | 135.1° |
| N7 | C35 | H47 | H48 | 123.0° | 120.0° |
| C35 | N7 | C37 | H50 | 11.1° | 12.8° |
| C35 | N7 | C37 | H51 | 130.9° | 132.7° |
| C30 | N5 | C31 | H38 | 180.0° | 180.0° |
| C30 | N5 | C31 | O8 | 1.5° | 0.0° |
| C30 | N5 | C31 | C32 | 177.2° | 180.0° |
| N5 | C30 | H36 | H37 | 119.4° | 120.0° |
| C9 | C8 | C7 | H3 | 120.9° | 120.0° |
| C9 | C8 | C7 | H4 | 120.9° | 120.0° |
| C9 | C8 | C7 | N2 | 168.2° | 65.0° |
| C9 | C8 | C7 | C47 | 47.4° | 175.0° |
| C9 | C8 | H3 | H4 | 117.3° | 120.0° |
| C9 | C8 | C7 | H5 | 73.2° | 55.0° |
| C8 | C9 | C10 | H7 | 56.2° | 60.0° |
| C8 | C9 | C10 | H8 | 62.4° | 60.0° |
| C8 | C9 | H25 | H26 | 121.0° | 120.0° |
| C8 | C7 | N2 | C47 | 123.3° | 120.0° |
| C8 | C7 | N2 | H5 | 117.9° | 119.9° |
| C8 | C7 | C47 | H5 | 120.6° | 120.0° |
| C8 | C7 | C47 | O15 | 76.8° | 120.0° |
| C8 | C7 | C47 | O16 | 105.3° | 60.0° |
| C7 | C8 | H3 | H4 | 117.3° | 120.0° |
| C8 | C7 | N2 | H24 | 96.3° | 25.0° |
| C7 | C8 | C9 | H25 | 74.9° | 60.0° |
| C7 | C8 | C9 | H26 | 45.7° | 60.0° |
| N7 | C34 | C33 | H44 | 121.2° | 120.0° |
| N7 | C34 | C33 | H45 | 121.2° | 120.0° |
| N7 | C34 | C33 | N6 | 94.5° | 121.8° |
| N7 | C34 | C33 | H42 | 26.1° | 1.8° |
| N7 | C34 | C33 | H43 | 145.0° | 118.1° |
| N7 | C34 | H44 | H45 | 116.0° | 120.0° |
| C34 | N7 | C35 | H47 | 142.1° | 50.0° |
| C34 | N7 | C35 | H48 | 20.0° | 70.0° |
| C34 | N7 | C37 | H50 | 158.1° | 111.2° |
| C34 | N7 | C37 | H51 | 82.1° | 8.7° |
| C40 | N9 | C43 | C44 | 64.1° | 66.7° |
| C40 | N9 | C43 | C41 | 137.3° | 123.9° |
| C40 | N9 | C41 | C42 | 102.2° | 125.4° |
| N9 | C40 | C39 | H55 | 160.5° | 5.2° |
| N9 | C40 | C39 | H56 | 42.1° | 114.7° |
| N9 | C40 | H57 | H58 | 118.1° | 120.0° |
| C40 | N9 | C41 | H59 | 18.4° | 114.6° |
| C40 | N9 | C41 | H60 | 137.2° | 5.3° |
| C40 | N9 | C43 | H63 | 174.6° | 173.2° |
| C40 | N9 | C43 | H64 | 57.2° | 53.3° |
| O12 | C44 | C43 | O11 | 179.6° | 179.9° |
| O12 | C44 | C43 | N9 | 179.7° | 0.1° |
| O12 | C44 | C43 | H63 | 59.0° | 120.0° |
| O12 | C44 | C43 | H64 | 58.4° | 120.1° |
| O12 | C44 | O11 | H65 | 0.0° | 0.0° |
| N2 | C7 | C47 | H5 | 119.5° | 120.1° |
| N2 | C7 | C47 | O15 | 43.0° | 0.1° |
| N2 | C7 | C47 | O16 | 134.9° | 180.0° |
| N2 | C7 | C8 | H3 | 47.3° | 55.0° |
| N2 | C7 | C8 | H4 | 71.0° | 175.0° |
| C44 | C43 | N9 | H63 | 121.3° | 120.1° |
| C44 | C43 | N9 | H64 | 121.3° | 120.0° |
| C44 | C43 | N9 | C41 | 73.1° | 169.3° |
| C44 | C43 | H63 | H64 | 115.8° | 119.9° |
| C43 | C44 | O11 | H65 | 179.5° | 180.0° |
| N9 | C43 | C44 | O11 | 0.7° | 180.0° |
| C43 | N9 | C41 | C42 | 121.6° | 1.4° |
| C43 | N9 | C40 | H57 | 179.1° | 119.7° |
| C43 | N9 | C40 | H58 | 62.1° | 120.3° |
| C43 | N9 | C41 | H59 | 117.8° | 121.4° |
| C43 | N9 | C41 | H60 | 1.0° | 118.6° |
| N9 | C43 | H63 | H64 | 115.9° | 120.0° |
| N5 | C31 | O8 | C32 | 178.6° | 180.0° |
| N5 | C31 | C32 | N6 | 28.5° | 180.0° |
| C31 | N5 | C30 | H36 | 132.7° | 60.0° |
| C31 | N5 | C30 | H37 | 13.1° | 60.0° |
| N5 | C31 | C32 | H39 | 93.0° | 60.0° |
| N5 | C31 | C32 | H40 | 149.9° | 60.1° |
| O11 | C44 | C43 | H63 | 120.6° | 60.0° |
| O11 | C44 | C43 | H64 | 122.0° | 60.0° |
| C7 | C47 | O15 | O16 | 177.8° | 180.0° |
| C47 | C7 | C8 | H3 | 73.5° | 65.0° |
| C47 | C7 | C8 | H4 | 168.3° | 55.0° |
| C47 | C7 | N2 | H24 | 26.9° | 94.9° |
| C7 | C47 | O16 | H69 | 177.7° | 180.0° |
| N9 | C41 | C42 | N6 | 41.3° | 128.0° |
| N9 | C41 | C42 | H59 | 120.6° | 120.0° |
| N9 | C41 | C42 | H60 | 120.6° | 120.0° |
| C41 | N9 | C40 | H57 | 44.7° | 4.3° |
| C41 | N9 | C40 | H58 | 74.0° | 115.7° |
| N9 | C41 | H59 | H60 | 118.1° | 120.0° |
| N9 | C41 | C42 | H61 | 162.0° | 112.0° |
| N9 | C41 | C42 | H62 | 79.4° | 8.1° |
| C41 | N9 | C43 | H63 | 48.2° | 49.3° |
| C41 | N9 | C43 | H64 | 165.6° | 70.7° |
| C34 | C33 | N6 | H42 | 120.6° | 120.0° |
| C34 | C33 | N6 | H43 | 120.6° | 120.0° |
| C34 | C33 | N6 | C32 | 172.9° | 112.6° |
| C34 | C33 | N6 | C42 | 60.2° | 123.4° |
| C34 | C33 | H42 | H43 | 118.2° | 120.0° |
| C33 | C34 | H44 | H45 | 116.1° | 120.0° |
| O8 | C31 | C32 | N6 | 152.8° | 0.0° |
| O8 | C31 | N5 | H38 | 178.5° | 179.9° |
| O8 | C31 | C32 | H39 | 85.7° | 120.0° |
| O8 | C31 | C32 | H40 | 31.4° | 120.0° |
| C31 | C32 | N6 | C33 | 75.3° | 66.0° |
| C31 | C32 | N6 | H39 | 121.5° | 120.0° |
| C31 | C32 | N6 | H40 | 121.4° | 120.0° |
| C31 | C32 | N6 | C42 | 157.2° | 170.1° |
| C32 | C31 | N5 | H38 | 2.8° | 0.0° |
| C31 | C32 | H39 | H40 | 115.3° | 120.0° |
| C33 | N6 | C32 | C42 | 127.5° | 123.9° |
| C33 | N6 | C42 | C41 | 155.3° | 130.0° |
| C33 | N6 | C32 | H39 | 163.2° | 173.9° |
| C33 | N6 | C32 | H40 | 46.1° | 53.9° |
| N6 | C33 | H42 | H43 | 118.2° | 120.0° |
| N6 | C33 | C34 | H44 | 144.3° | 118.2° |
| N6 | C33 | C34 | H45 | 26.7° | 1.8° |
| C33 | N6 | C42 | H61 | 84.0° | 110.0° |
| C33 | N6 | C42 | H62 | 34.6° | 10.1° |
| C32 | N6 | C42 | C41 | 78.1° | 106.0° |
| N6 | C32 | H39 | H40 | 115.3° | 120.0° |
| C32 | N6 | C33 | H42 | 52.4° | 127.4° |
| C32 | N6 | C33 | H43 | 66.5° | 7.4° |
| C32 | N6 | C42 | H61 | 42.6° | 14.0° |
| C32 | N6 | C42 | H62 | 161.2° | 134.0° |
| N6 | C42 | C41 | H61 | 120.7° | 120.0° |
| N6 | C42 | C41 | H62 | 120.7° | 119.9° |
| C42 | N6 | C32 | H39 | 35.7° | 50.0° |
| C42 | N6 | C32 | H40 | 81.4° | 70.0° |
| C42 | N6 | C33 | H42 | 179.2° | 3.4° |
| C42 | N6 | C33 | H43 | 60.4° | 116.6° |
| N6 | C42 | C41 | H59 | 161.9° | 112.0° |
| N6 | C42 | C41 | H60 | 79.3° | 8.0° |
| N6 | C42 | H61 | H62 | 117.9° | 120.0° |
| O15 | C47 | C7 | H5 | 162.6° | 120.0° |
| O15 | C47 | O16 | H69 | 0.0° | 0.0° |
| O16 | C47 | C7 | H5 | 15.3° | 60.0° |
| C42 | C41 | H59 | H60 | 118.2° | 120.0° |
| C41 | C42 | H61 | H62 | 117.9° | 120.0° |
| H1 | C3 | C4 | H18 | 165.6° | 60.1° |
| H1 | C3 | C4 | H19 | 47.6° | 180.0° |
| H1 | C3 | C2 | H21 | 56.6° | 65.0° |
| H2 | C3 | C4 | H18 | 75.1° | 180.0° |
| H2 | C3 | C4 | H19 | 167.0° | 60.1° |
| H2 | C3 | C2 | H21 | 62.8° | 175.1° |
| H3 | C8 | C7 | H5 | 165.9° | 175.0° |
| H3 | C8 | C9 | H25 | 164.2° | 180.0° |
| H3 | C8 | C9 | H26 | 75.1° | 60.0° |
| H4 | C8 | C7 | H5 | 47.7° | 65.0° |
| H4 | C8 | C9 | H25 | 46.0° | 60.0° |
| H4 | C8 | C9 | H26 | 166.6° | 180.0° |
| H5 | C7 | N2 | H24 | 145.7° | 145.0° |
| H7 | C10 | C9 | H25 | 175.9° | NaN° |
| H7 | C10 | C9 | H26 | 63.5° | 60.0° |
| H7 | C10 | C11 | H27 | 169.6° | 180.0° |
| H7 | C10 | C11 | H28 | 70.7° | 60.0° |
| H8 | C10 | C9 | H25 | 57.3° | 60.0° |
| H8 | C10 | C9 | H26 | 177.9° | 180.0° |
| H8 | C10 | C11 | H27 | 50.9° | 60.0° |
| H8 | C10 | C11 | H28 | 170.7° | 180.0° |
| H9 | C14 | C13 | H17 | 66.4° | 175.0° |
| H9 | C14 | C15 | H30 | 75.9° | 175.0° |
| H10 | C14 | C13 | H17 | 173.8° | 65.0° |
| H10 | C14 | C15 | H30 | 164.3° | 65.0° |
| H11 | C20 | C19 | H31 | 0.4° | 0.3° |
| H11 | C20 | C21 | H32 | 0.3° | 0.0° |
| H12 | C18 | C19 | H31 | 1.2° | 0.3° |
| H13 | C22 | C21 | H32 | 0.2° | 0.1° |
| H14 | C26 | C25 | H15 | 1.7° | 0.0° |
| H16 | C16 | C15 | H30 | 171.4° | 180.0° |
| H17 | C13 | N4 | H33 | 177.4° | 145.0° |
| H21 | C2 | N1 | H23 | 109.2° | 145.1° |
| H27 | C11 | N3 | H29 | 139.1° | 120.0° |
| H28 | C11 | N3 | H29 | 19.3° | 120.0° |
| H34 | C28 | C29 | H35 | 1.0° | 0.0° |
| H36 | C30 | N5 | H38 | 47.3° | 120.0° |
| H37 | C30 | N5 | H38 | 166.9° | 120.0° |
| H42 | C33 | C34 | H44 | 95.1° | 121.8° |
| H42 | C33 | C34 | H45 | 147.3° | 118.2° |
| H43 | C33 | C34 | H44 | 23.7° | 1.8° |
| H43 | C33 | C34 | H45 | 93.8° | 121.8° |
| H50 | C37 | C38 | H52 | 161.0° | 120.9° |
| H50 | C37 | C38 | H53 | 81.1° | 0.9° |
| H51 | C37 | C38 | H52 | 41.2° | 119.1° |
| H51 | C37 | C38 | H53 | 159.1° | 120.9° |
| H55 | C39 | C40 | H57 | 78.9° | 114.8° |
| H55 | C39 | C40 | H58 | 39.8° | 125.2° |
| H56 | C39 | C40 | H57 | 162.7° | 125.2° |
| H56 | C39 | C40 | H58 | 78.5° | 5.2° |
| H59 | C41 | C42 | H61 | 77.4° | 8.0° |
| H59 | C41 | C42 | H62 | 41.2° | 128.1° |
| H60 | C41 | C42 | H61 | 41.4° | 128.0° |
| H60 | C41 | C42 | H62 | 160.0° | 111.9° |
