7US
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C12 | sing | 1.44Å | 1.50Å | |
| O3 | C6 | sing | 1.36Å | 1.56Å | |
| C13 | C12 | sing | 1.52Å | 1.51Å | |
| C14 | C7 | sing | 1.51Å | 1.53Å | |
| C37 | O6 | sing | 1.43Å | 1.39Å | |
| O5 | C29 | sing | 1.42Å | 1.55Å | |
| O5 | C12 | sing | 1.42Å | 1.40Å | |
| C29 | C28 | sing | 1.53Å | 1.41Å | |
| C12 | C11 | sing | 1.54Å | 1.41Å | |
| C6 | C7 | doub | 1.39Å | 1.44Å | Aromatic |
| C6 | C5 | sing | 1.41Å | 1.42Å | Aromatic |
| O6 | C27 | sing | 1.43Å | 1.38Å | |
| C7 | C8 | sing | 1.38Å | 1.41Å | Aromatic |
| C28 | C27 | sing | 1.53Å | 1.55Å | |
| C11 | C5 | sing | 1.48Å | 1.42Å | |
| C11 | O4 | doub | 1.21Å | 1.18Å | |
| C27 | C26 | sing | 1.53Å | 1.54Å | |
| C5 | C10 | doub | 1.41Å | 1.43Å | Aromatic |
| C8 | O2 | sing | 1.35Å | 1.40Å | |
| C8 | C9 | doub | 1.40Å | 1.44Å | Aromatic |
| C36 | C35 | sing | 1.51Å | 1.50Å | |
| O8 | C35 | doub | 1.21Å | 1.22Å | |
| C35 | O7 | sing | 1.34Å | 1.38Å | |
| C26 | C34 | sing | 1.52Å | 1.50Å | |
| C26 | C25 | sing | 1.52Å | 1.55Å | |
| C10 | C9 | sing | 1.40Å | 1.43Å | Aromatic |
| C10 | C4 | sing | 1.49Å | 1.58Å | |
| C9 | C1 | sing | 1.48Å | 1.57Å | |
| O7 | C25 | sing | 1.46Å | 1.37Å | |
| C25 | C24 | sing | 1.53Å | 1.56Å | |
| C4 | N2 | doub | 1.30Å | 1.46Å | |
| C4 | C3 | sing | 1.48Å | 1.47Å | |
| O9 | C23 | sing | 1.43Å | 1.37Å | |
| N2 | C38 | sing | 1.46Å | 1.51Å | |
| C1 | O1 | doub | 1.22Å | 1.19Å | |
| C1 | C2 | sing | 1.47Å | 1.52Å | |
| C24 | C23 | sing | 1.54Å | 1.55Å | |
| C24 | C33 | sing | 1.53Å | 1.50Å | |
| C23 | C22 | sing | 1.53Å | 1.56Å | |
| O13 | N7 | sing | 1.22Å | 1.18Å | |
| C3 | C2 | doub | 1.36Å | 1.51Å | |
| C3 | N3 | sing | 1.39Å | 1.46Å | |
| C2 | N1 | sing | 1.42Å | 1.46Å | |
| O12 | N7 | doub | 1.22Å | 1.18Å | |
| C38 | C42 | sing | 1.53Å | 1.54Å | |
| C38 | N3 | sing | 1.47Å | 1.50Å | |
| C38 | C39 | sing | 1.52Å | 1.45Å | |
| N7 | C48 | sing | 1.48Å | 1.46Å | |
| O10 | C21 | sing | 1.44Å | 1.38Å | |
| C42 | C41 | sing | 1.52Å | 1.53Å | |
| C22 | C21 | sing | 1.53Å | 1.56Å | |
| C22 | C32 | sing | 1.54Å | 1.52Å | |
| C39 | C40 | sing | 1.52Å | 1.53Å | |
| C40 | N4 | sing | 1.48Å | 1.45Å | |
| C21 | C20 | sing | 1.53Å | 1.55Å | |
| N1 | C15 | sing | 1.36Å | 1.49Å | |
| N4 | C41 | sing | 1.49Å | 1.45Å | |
| N4 | C43 | sing | 1.49Å | 1.20Å | |
| C48 | C47 | doub | 1.35Å | 1.39Å | Aromatic |
| C48 | N5 | sing | 1.37Å | 1.33Å | Aromatic |
| O11 | C15 | doub | 1.22Å | 1.22Å | |
| C44 | N5 | sing | 1.47Å | 1.46Å | |
| C44 | C43 | sing | 1.53Å | 1.60Å | |
| C15 | C16 | sing | 1.51Å | 1.54Å | |
| C47 | N6 | sing | 1.34Å | 1.33Å | Aromatic |
| N5 | C45 | sing | 1.35Å | 1.33Å | Aromatic |
| C20 | C19 | sing | 1.53Å | 1.53Å | |
| C20 | C31 | sing | 1.53Å | 1.50Å | |
| C19 | C18 | sing | 1.53Å | 1.43Å | |
| C18 | C17 | sing | 1.53Å | 1.54Å | |
| C16 | C17 | sing | 1.53Å | 1.55Å | |
| C16 | C30 | sing | 1.53Å | 1.51Å | |
| N6 | C45 | doub | 1.30Å | 1.33Å | Aromatic |
| C45 | C46 | sing | 1.51Å | 1.53Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C14 | H5 | sing | 1.09Å | 1.10Å | |
| C14 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| C17 | H10 | sing | 1.09Å | 1.10Å | |
| C18 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| C20 | H15 | sing | 1.09Å | 1.10Å | |
| C21 | H16 | sing | 1.08Å | 1.10Å | |
| C22 | H17 | sing | 1.09Å | 1.10Å | |
| C23 | H18 | sing | 1.09Å | 1.10Å | |
| C24 | H19 | sing | 1.09Å | 1.10Å | |
| C25 | H20 | sing | 1.10Å | 1.10Å | |
| C26 | H21 | sing | 1.11Å | 1.10Å | |
| C27 | H22 | sing | 1.09Å | 1.10Å | |
| C28 | H23 | sing | 1.09Å | 1.10Å | |
| C28 | H24 | sing | 1.09Å | 1.10Å | |
| C29 | H25 | sing | 1.09Å | 1.10Å | |
| C29 | H26 | sing | 1.09Å | 1.10Å | |
| C30 | H27 | sing | 1.09Å | 1.10Å | |
| C30 | H28 | sing | 1.09Å | 1.10Å | |
| C30 | H29 | sing | 1.09Å | 1.10Å | |
| C31 | H30 | sing | 1.09Å | 1.10Å | |
| C31 | H31 | sing | 1.09Å | 1.10Å | |
| C31 | H32 | sing | 1.09Å | 1.10Å | |
| C32 | H33 | sing | 1.09Å | 1.10Å | |
| C32 | H34 | sing | 1.09Å | 1.10Å | |
| C32 | H35 | sing | 1.09Å | 1.10Å | |
| C33 | H36 | sing | 1.09Å | 1.10Å | |
| C33 | H37 | sing | 1.09Å | 1.10Å | |
| C33 | H38 | sing | 1.09Å | 1.10Å | |
| C34 | H39 | sing | 1.09Å | 1.10Å | |
| C34 | H40 | sing | 1.09Å | 1.10Å | |
| C34 | H41 | sing | 1.09Å | 1.10Å | |
| C36 | H42 | sing | 1.09Å | 1.10Å | |
| C36 | H43 | sing | 1.09Å | 1.10Å | |
| C36 | H44 | sing | 1.09Å | 1.10Å | |
| C37 | H45 | sing | 1.09Å | 1.10Å | |
| C37 | H46 | sing | 1.09Å | 1.10Å | |
| C37 | H47 | sing | 1.09Å | 1.10Å | |
| C39 | H48 | sing | 1.10Å | 1.10Å | |
| C39 | H49 | sing | 1.09Å | 1.10Å | |
| C40 | H50 | sing | 1.09Å | 1.10Å | |
| C40 | H51 | sing | 1.09Å | 1.10Å | |
| C41 | H52 | sing | 1.09Å | 1.10Å | |
| C41 | H53 | sing | 1.09Å | 1.10Å | |
| C42 | H54 | sing | 1.09Å | 1.10Å | |
| C42 | H55 | sing | 1.10Å | 1.10Å | |
| C43 | H56 | sing | 1.09Å | 1.10Å | |
| C43 | H57 | sing | 1.09Å | 1.10Å | |
| C44 | H58 | sing | 1.09Å | 1.10Å | |
| C44 | H59 | sing | 1.09Å | 1.10Å | |
| C46 | H60 | sing | 1.09Å | 1.10Å | |
| C46 | H61 | sing | 1.09Å | 1.10Å | |
| C46 | H62 | sing | 1.09Å | 1.10Å | |
| C47 | H63 | sing | 1.08Å | 1.08Å | |
| N3 | H64 | sing | 0.97Å | 1.00Å | |
| O10 | H66 | sing | 0.97Å | 0.95Å | |
| O2 | H67 | sing | 0.97Å | 0.95Å | |
| O9 | H68 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | O3 | C6 | 104.6° | 108.8° |
| O3 | C12 | C13 | 110.4° | 111.3° |
| O3 | C12 | O5 | 114.8° | 110.8° |
| O3 | C12 | C11 | 104.2° | 104.0° |
| O3 | C6 | C7 | 132.2° | 128.8° |
| O3 | C6 | C5 | 107.6° | 112.1° |
| C13 | C12 | O5 | 109.5° | 111.8° |
| C13 | C12 | C11 | 110.4° | 109.8° |
| C12 | C13 | H2 | 109.5° | 109.4° |
| C12 | C13 | H3 | 109.5° | 109.5° |
| C12 | C13 | H4 | 109.5° | 109.5° |
| C14 | C7 | C6 | 120.1° | 119.6° |
| C14 | C7 | C8 | 120.1° | 119.2° |
| C7 | C14 | H5 | 109.5° | 109.5° |
| C7 | C14 | H6 | 109.5° | 109.4° |
| C7 | C14 | H7 | 109.4° | 109.5° |
| C37 | O6 | C27 | 119.8° | 114.0° |
| O6 | C37 | H45 | 109.5° | 109.5° |
| O6 | C37 | H46 | 109.4° | 109.5° |
| O6 | C37 | H47 | 109.5° | 109.5° |
| C29 | O5 | C12 | 126.1° | 117.0° |
| O5 | C29 | C28 | 126.5° | 109.7° |
| O5 | C29 | H25 | 105.0° | 109.7° |
| O5 | C29 | H26 | 105.0° | 109.5° |
| O5 | C12 | C11 | 107.3° | 108.9° |
| C29 | C28 | C27 | 125.3° | 109.9° |
| C29 | C28 | H23 | 105.4° | 109.1° |
| C29 | C28 | H24 | 105.4° | 109.5° |
| C28 | C29 | H25 | 105.0° | 109.3° |
| C28 | C29 | H26 | 105.1° | 109.3° |
| C12 | C11 | C5 | 114.9° | 104.6° |
| C12 | C11 | O4 | 122.2° | 127.7° |
| C7 | C6 | C5 | 120.3° | 119.1° |
| C6 | C7 | C8 | 119.8° | 121.2° |
| C6 | C5 | C11 | 106.3° | 106.3° |
| C6 | C5 | C10 | 119.9° | 119.8° |
| O6 | C27 | C28 | 110.9° | 109.0° |
| O6 | C27 | C26 | 109.7° | 109.7° |
| O6 | C27 | H22 | 109.3° | 109.6° |
| C7 | C8 | O2 | 119.9° | 119.0° |
| C7 | C8 | C9 | 120.3° | 120.6° |
| C28 | C27 | C26 | 112.1° | 109.6° |
| C28 | C27 | H22 | 107.2° | 109.3° |
| C27 | C28 | H23 | 105.4° | 109.4° |
| C27 | C28 | H24 | 105.4° | 109.6° |
| C5 | C11 | O4 | 122.9° | 127.7° |
| C11 | C5 | C10 | 133.8° | 133.9° |
| C27 | C26 | C34 | 107.2° | 110.1° |
| C27 | C26 | C25 | 118.3° | 110.8° |
| C27 | C26 | H21 | 107.6° | 107.2° |
| C26 | C27 | H22 | 107.3° | 109.6° |
| C5 | C10 | C9 | 120.1° | 120.0° |
| C5 | C10 | C4 | 121.8° | 122.1° |
| O2 | C8 | C9 | 119.9° | 120.4° |
| C8 | O2 | H67 | 109.5° | 114.0° |
| C8 | C9 | C10 | 119.6° | 119.2° |
| C8 | C9 | C1 | 119.5° | 120.3° |
| C36 | C35 | O8 | 119.6° | 120.0° |
| C36 | C35 | O7 | 118.7° | 119.9° |
| C35 | C36 | H42 | 109.5° | 109.5° |
| C35 | C36 | H43 | 109.5° | 109.4° |
| C35 | C36 | H44 | 109.5° | 109.5° |
| O8 | C35 | O7 | 121.0° | 120.1° |
| C35 | O7 | C25 | 122.0° | 116.9° |
| C34 | C26 | C25 | 107.8° | 113.3° |
| C34 | C26 | H21 | 108.1° | 107.5° |
| C26 | C34 | H39 | 109.5° | 109.5° |
| C26 | C34 | H40 | 109.5° | 109.5° |
| C26 | C34 | H41 | 109.5° | 109.5° |
| C26 | C25 | O7 | 110.7° | 108.8° |
| C26 | C25 | C24 | 112.5° | 113.8° |
| C26 | C25 | H20 | 106.8° | 108.2° |
| C25 | C26 | H21 | 107.4° | 107.7° |
| C9 | C10 | C4 | 118.1° | 117.8° |
| C10 | C9 | C1 | 120.9° | 120.6° |
| C10 | C4 | N2 | 129.4° | 130.1° |
| C10 | C4 | C3 | 121.4° | 120.6° |
| C9 | C1 | O1 | 119.6° | 119.3° |
| C9 | C1 | C2 | 120.7° | 120.3° |
| O7 | C25 | C24 | 110.7° | 109.4° |
| O7 | C25 | H20 | 109.2° | 107.2° |
| C25 | C24 | C23 | 118.5° | 110.3° |
| C25 | C24 | C33 | 107.5° | 109.5° |
| C25 | C24 | H19 | 107.1° | 110.9° |
| C24 | C25 | H20 | 106.8° | 109.3° |
| N2 | C4 | C3 | 109.2° | 109.4° |
| C4 | N2 | C38 | 106.7° | 109.6° |
| C4 | C3 | C2 | 121.4° | 120.6° |
| C4 | C3 | N3 | 109.4° | 108.0° |
| O9 | C23 | C24 | 110.6° | 109.1° |
| O9 | C23 | C22 | 110.5° | 110.7° |
| O9 | C23 | H18 | 108.4° | 109.2° |
| C23 | O9 | H68 | 109.5° | 114.0° |
| N2 | C38 | C42 | 107.1° | 109.9° |
| N2 | C38 | N3 | 108.0° | 106.6° |
| N2 | C38 | C39 | 130.9° | 110.4° |
| O1 | C1 | C2 | 119.7° | 120.5° |
| C1 | C2 | C3 | 117.6° | 120.0° |
| C1 | C2 | N1 | 121.3° | 119.9° |
| C23 | C24 | C33 | 108.5° | 108.7° |
| C24 | C23 | C22 | 114.4° | 109.5° |
| C24 | C23 | H18 | 106.3° | 109.1° |
| C23 | C24 | H19 | 107.2° | 107.6° |
| C33 | C24 | H19 | 107.7° | 109.8° |
| C24 | C33 | H36 | 109.5° | 109.5° |
| C24 | C33 | H37 | 109.5° | 109.5° |
| C24 | C33 | H38 | 109.5° | 109.5° |
| C23 | C22 | C21 | 112.7° | 111.8° |
| C23 | C22 | C32 | 111.0° | 109.5° |
| C23 | C22 | H17 | 106.7° | 109.7° |
| C22 | C23 | H18 | 106.2° | 109.3° |
| O13 | N7 | O12 | 120.1° | 120.0° |
| O13 | N7 | C48 | 119.9° | 120.0° |
| C2 | C3 | N3 | 129.2° | 131.4° |
| C3 | C2 | N1 | 121.1° | 120.1° |
| C3 | N3 | C38 | 106.7° | 106.4° |
| C3 | N3 | H64 | 110.2° | 126.6° |
| C2 | N1 | C15 | 127.3° | 113.0° |
| C2 | N1 | H1 | 116.4° | 121.2° |
| O12 | N7 | C48 | 120.0° | 120.0° |
| C42 | C38 | N3 | 95.9° | 108.6° |
| C42 | C38 | C39 | 108.7° | 110.3° |
| C38 | C42 | C41 | 114.4° | 110.4° |
| C38 | C42 | H54 | 108.2° | 110.0° |
| C38 | C42 | H55 | 108.2° | 108.3° |
| N3 | C38 | C39 | 100.5° | 111.0° |
| C38 | N3 | H64 | 110.1° | 127.1° |
| C38 | C39 | C40 | 114.2° | 110.6° |
| C38 | C39 | H48 | 108.3° | 108.3° |
| C38 | C39 | H49 | 108.3° | 109.7° |
| N7 | C48 | C47 | 126.3° | 126.6° |
| N7 | C48 | N5 | 126.3° | 126.5° |
| O10 | C21 | C22 | 110.2° | 107.9° |
| O10 | C21 | C20 | 108.0° | 108.2° |
| O10 | C21 | H16 | 108.9° | 108.1° |
| C21 | O10 | H66 | 109.5° | 114.0° |
| C42 | C41 | N4 | 112.1° | 112.0° |
| C42 | C41 | H52 | 108.8° | 109.8° |
| C42 | C41 | H53 | 108.8° | 109.9° |
| C41 | C42 | H54 | 108.2° | 111.7° |
| C41 | C42 | H55 | 108.2° | 108.7° |
| C21 | C22 | C32 | 112.0° | 107.7° |
| C22 | C21 | C20 | 116.1° | 110.3° |
| C22 | C21 | H16 | 106.6° | 112.0° |
| C21 | C22 | H17 | 106.8° | 109.6° |
| C32 | C22 | H17 | 107.2° | 108.4° |
| C22 | C32 | H33 | 109.5° | 109.5° |
| C22 | C32 | H34 | 109.5° | 109.4° |
| C22 | C32 | H35 | 109.5° | 109.5° |
| C39 | C40 | N4 | 113.3° | 112.6° |
| C40 | C39 | H48 | 108.3° | 108.9° |
| C40 | C39 | H49 | 108.3° | 111.5° |
| C39 | C40 | H50 | 108.5° | 109.8° |
| C39 | C40 | H51 | 108.5° | 109.6° |
| C40 | N4 | C41 | 113.5° | 109.0° |
| C40 | N4 | C43 | 109.9° | 108.4° |
| N4 | C40 | H50 | 108.5° | 108.1° |
| N4 | C40 | H51 | 108.5° | 107.9° |
| C21 | C20 | C19 | 113.2° | 109.9° |
| C21 | C20 | C31 | 113.1° | 109.6° |
| C21 | C20 | H15 | 107.3° | 109.3° |
| C20 | C21 | H16 | 106.7° | 110.2° |
| N1 | C15 | O11 | 118.3° | 119.5° |
| N1 | C15 | C16 | 121.4° | 121.9° |
| C15 | N1 | H1 | 116.3° | 125.8° |
| C41 | N4 | C43 | 109.9° | 108.5° |
| N4 | C41 | H52 | 108.8° | 108.2° |
| N4 | C41 | H53 | 108.8° | 108.1° |
| N4 | C43 | C44 | 115.1° | 109.5° |
| N4 | C43 | H56 | 108.0° | 109.4° |
| N4 | C43 | H57 | 108.0° | 109.4° |
| C47 | C48 | N5 | 107.4° | 106.8° |
| C48 | C47 | N6 | 106.8° | 108.0° |
| C48 | C47 | H63 | 126.6° | 126.0° |
| C48 | N5 | C44 | 126.2° | 126.5° |
| C48 | N5 | C45 | 108.0° | 107.2° |
| O11 | C15 | C16 | 120.3° | 118.6° |
| N5 | C44 | C43 | 104.4° | 109.4° |
| C44 | N5 | C45 | 125.8° | 126.4° |
| N5 | C44 | H58 | 110.7° | 109.4° |
| N5 | C44 | H59 | 110.7° | 109.5° |
| C44 | C43 | H56 | 108.0° | 109.5° |
| C44 | C43 | H57 | 108.1° | 109.5° |
| C43 | C44 | H58 | 110.7° | 109.5° |
| C43 | C44 | H59 | 110.7° | 109.5° |
| C15 | C16 | C17 | 119.0° | 109.5° |
| C15 | C16 | C30 | 111.5° | 109.5° |
| C15 | C16 | H8 | 106.6° | 109.4° |
| C47 | N6 | C45 | 108.1° | 109.3° |
| N6 | C47 | H63 | 126.6° | 126.0° |
| N5 | C45 | N6 | 109.7° | 108.7° |
| N5 | C45 | C46 | 125.3° | 125.7° |
| C19 | C20 | C31 | 107.8° | 109.0° |
| C20 | C19 | C18 | 112.4° | 111.1° |
| C20 | C19 | H13 | 108.7° | 109.7° |
| C20 | C19 | H14 | 108.8° | 108.6° |
| C19 | C20 | H15 | 107.5° | 109.6° |
| C31 | C20 | H15 | 107.8° | 109.5° |
| C20 | C31 | H30 | 109.5° | 109.5° |
| C20 | C31 | H31 | 109.5° | 109.5° |
| C20 | C31 | H32 | 109.5° | 109.4° |
| C19 | C18 | C17 | 122.1° | 109.5° |
| C19 | C18 | H11 | 106.2° | 109.9° |
| C19 | C18 | H12 | 106.2° | 109.1° |
| C18 | C19 | H13 | 108.8° | 109.5° |
| C18 | C19 | H14 | 108.8° | 109.1° |
| C18 | C17 | C16 | 123.8° | 111.5° |
| C18 | C17 | H9 | 105.8° | 109.3° |
| C18 | C17 | H10 | 105.8° | 108.8° |
| C17 | C18 | H11 | 106.2° | 109.7° |
| C17 | C18 | H12 | 106.2° | 109.4° |
| C17 | C16 | C30 | 105.6° | 109.8° |
| C17 | C16 | H8 | 106.5° | 109.4° |
| C16 | C17 | H9 | 105.8° | 109.2° |
| C16 | C17 | H10 | 105.8° | 108.8° |
| C30 | C16 | H8 | 107.0° | 109.2° |
| C16 | C30 | H27 | 109.5° | 109.5° |
| C16 | C30 | H28 | 109.5° | 109.4° |
| C16 | C30 | H29 | 109.5° | 109.4° |
| N6 | C45 | C46 | 125.0° | 125.6° |
| C45 | C46 | H60 | 109.5° | 109.5° |
| C45 | C46 | H61 | 109.4° | 109.5° |
| C45 | C46 | H62 | 109.5° | 109.5° |
| H2 | C13 | H3 | 109.5° | 109.4° |
| H2 | C13 | H4 | 109.4° | 109.4° |
| H3 | C13 | H4 | 109.4° | 109.5° |
| H5 | C14 | H6 | 109.5° | 109.5° |
| H5 | C14 | H7 | 109.5° | 109.5° |
| H6 | C14 | H7 | 109.5° | 109.5° |
| H9 | C17 | H10 | 109.4° | 109.2° |
| H11 | C18 | H12 | 109.5° | 109.1° |
| H13 | C19 | H14 | 109.4° | 108.8° |
| H23 | C28 | H24 | 109.5° | 109.3° |
| H25 | C29 | H26 | 109.5° | 109.4° |
| H27 | C30 | H28 | 109.5° | 109.5° |
| H27 | C30 | H29 | 109.4° | 109.5° |
| H28 | C30 | H29 | 109.5° | 109.5° |
| H30 | C31 | H31 | 109.5° | 109.5° |
| H30 | C31 | H32 | 109.5° | 109.4° |
| H31 | C31 | H32 | 109.5° | 109.5° |
| H33 | C32 | H34 | 109.4° | 109.5° |
| H33 | C32 | H35 | 109.4° | 109.5° |
| H34 | C32 | H35 | 109.5° | 109.4° |
| H36 | C33 | H37 | 109.5° | 109.5° |
| H36 | C33 | H38 | 109.4° | 109.4° |
| H37 | C33 | H38 | 109.5° | 109.5° |
| H39 | C34 | H40 | 109.5° | 109.5° |
| H39 | C34 | H41 | 109.4° | 109.5° |
| H40 | C34 | H41 | 109.5° | 109.4° |
| H42 | C36 | H43 | 109.5° | 109.5° |
| H42 | C36 | H44 | 109.5° | 109.5° |
| H43 | C36 | H44 | 109.5° | 109.4° |
| H45 | C37 | H46 | 109.5° | 109.4° |
| H45 | C37 | H47 | 109.5° | 109.5° |
| H46 | C37 | H47 | 109.4° | 109.4° |
| H48 | C39 | H49 | 109.5° | 107.7° |
| H50 | C40 | H51 | 109.5° | 108.8° |
| H52 | C41 | H53 | 109.5° | 108.7° |
| H54 | C42 | H55 | 109.4° | 107.7° |
| H56 | C43 | H57 | 109.4° | 109.5° |
| H58 | C44 | H59 | 109.5° | 109.4° |
| H60 | C46 | H61 | 109.5° | 109.5° |
| H60 | C46 | H62 | 109.5° | 109.4° |
| H61 | C46 | H62 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C12 | C13 | O5 | 127.3° | 124.5° |
| O3 | C12 | C13 | C11 | 114.8° | 114.6° |
| O3 | C12 | O5 | C29 | 43.9° | 31.7° |
| O3 | C12 | O5 | C11 | 115.3° | 113.8° |
| C12 | O3 | C6 | C7 | 170.8° | 165.2° |
| C12 | O3 | C6 | C5 | 9.1° | 14.7° |
| O3 | C12 | C11 | C5 | 16.0° | 18.8° |
| O3 | C12 | C11 | O4 | 163.8° | 161.9° |
| O3 | C12 | C13 | H2 | 180.0° | 174.6° |
| O3 | C12 | C13 | H3 | 60.0° | 65.4° |
| O3 | C12 | C13 | H4 | 60.0° | 54.6° |
| C6 | O3 | C12 | C13 | 133.0° | 138.6° |
| O3 | C6 | C7 | C14 | 0.2° | 0.7° |
| C6 | O3 | C12 | O5 | 102.7° | 96.3° |
| C6 | O3 | C12 | C11 | 14.4° | 20.5° |
| O3 | C6 | C7 | C5 | 179.9° | 179.9° |
| O3 | C6 | C7 | C8 | 179.9° | 179.5° |
| O3 | C6 | C5 | C11 | 0.0° | 1.8° |
| O3 | C6 | C5 | C10 | 179.9° | 178.5° |
| C13 | C12 | O5 | C29 | 168.7° | 93.1° |
| C13 | C12 | O5 | C11 | 119.9° | 121.5° |
| C13 | C12 | C11 | C5 | 134.6° | 137.9° |
| C13 | C12 | C11 | O4 | 45.1° | 42.7° |
| C12 | C13 | H2 | H3 | 120.0° | 120.0° |
| C12 | C13 | H2 | H4 | 120.0° | 120.0° |
| C12 | C13 | H3 | H4 | 120.0° | 120.1° |
| C14 | C7 | C6 | C8 | 180.0° | 179.8° |
| C14 | C7 | C6 | C5 | 180.0° | 179.4° |
| C14 | C7 | C8 | O2 | 0.0° | 0.6° |
| C14 | C7 | C8 | C9 | 180.0° | 179.0° |
| C7 | C14 | H5 | H6 | 120.0° | 120.0° |
| C7 | C14 | H5 | H7 | 120.0° | 120.0° |
| C7 | C14 | H6 | H7 | 119.9° | 120.0° |
| C37 | O6 | C27 | C28 | 92.6° | 90.0° |
| C37 | O6 | C27 | C26 | 142.9° | 150.0° |
| C37 | O6 | C27 | H22 | 25.4° | 29.6° |
| O6 | C37 | H45 | H46 | 120.0° | 120.0° |
| O6 | C37 | H45 | H47 | 120.0° | 120.0° |
| O6 | C37 | H46 | H47 | 119.9° | 120.0° |
| O5 | C29 | C28 | H25 | 122.3° | 120.3° |
| O5 | C29 | C28 | H26 | 122.3° | 120.0° |
| C29 | O5 | C12 | C11 | 71.5° | 145.5° |
| O5 | C29 | C28 | C27 | 141.4° | 102.4° |
| O5 | C29 | C28 | H23 | 19.2° | 17.5° |
| O5 | C29 | C28 | H24 | 96.5° | 137.1° |
| O5 | C29 | H25 | H26 | 112.3° | 120.1° |
| C12 | O5 | C29 | C28 | 51.8° | 178.4° |
| O5 | C12 | C11 | C5 | 106.2° | 99.3° |
| O5 | C12 | C11 | O4 | 74.1° | 80.0° |
| O5 | C12 | C13 | H2 | 52.7° | 61.0° |
| O5 | C12 | C13 | H3 | 67.3° | 59.0° |
| O5 | C12 | C13 | H4 | 172.7° | 179.1° |
| C12 | O5 | C29 | H25 | 70.4° | 61.5° |
| C12 | O5 | C29 | H26 | 174.1° | 58.5° |
| C29 | C28 | C27 | O6 | 81.1° | 71.7° |
| C29 | C28 | C27 | H23 | 122.1° | 119.7° |
| C29 | C28 | C27 | H24 | 122.1° | 120.4° |
| C29 | C28 | C27 | C26 | 155.8° | 168.3° |
| C29 | C28 | C27 | H22 | 38.2° | 48.1° |
| C29 | C28 | H23 | H24 | 112.9° | 119.7° |
| C28 | C29 | H25 | H26 | 112.4° | 119.6° |
| C12 | C11 | C5 | C6 | 10.3° | 10.7° |
| C12 | C11 | C5 | O4 | 179.7° | 179.3° |
| C12 | C11 | C5 | C10 | 169.6° | 168.9° |
| C11 | C12 | C13 | H2 | 65.2° | 60.0° |
| C11 | C12 | C13 | H3 | 174.8° | 180.0° |
| C11 | C12 | C13 | H4 | 54.8° | 59.9° |
| C7 | C6 | C5 | C11 | 179.9° | 178.1° |
| C7 | C6 | C5 | C10 | 0.0° | 1.6° |
| C6 | C7 | C8 | O2 | 180.0° | 179.6° |
| C6 | C7 | C8 | C9 | 0.0° | 0.9° |
| C6 | C7 | C14 | H5 | 90.0° | 90.0° |
| C6 | C7 | C14 | H6 | 149.9° | 150.1° |
| C6 | C7 | C14 | H7 | 30.0° | 30.0° |
| C5 | C6 | C7 | C8 | 0.0° | 0.4° |
| C6 | C5 | C11 | C10 | 179.8° | 179.7° |
| C6 | C5 | C11 | O4 | 169.5° | 169.9° |
| C6 | C5 | C10 | C9 | 0.0° | 3.2° |
| C6 | C5 | C10 | C4 | 180.0° | 175.9° |
| O6 | C27 | C28 | C26 | 123.1° | 120.1° |
| O6 | C27 | C28 | H22 | 119.3° | 119.8° |
| O6 | C27 | C26 | H22 | 118.7° | 120.4° |
| O6 | C27 | C26 | C34 | 87.7° | 44.9° |
| O6 | C27 | C26 | C25 | 34.3° | 81.1° |
| O6 | C27 | C26 | H21 | 156.2° | 161.6° |
| O6 | C27 | C28 | H23 | 156.7° | 48.1° |
| O6 | C27 | C28 | H24 | 41.0° | 167.9° |
| C27 | O6 | C37 | H45 | 180.0° | 60.0° |
| C27 | O6 | C37 | H46 | 60.0° | 60.0° |
| C27 | O6 | C37 | H47 | 60.0° | 180.0° |
| C7 | C8 | O2 | C9 | 180.0° | 179.6° |
| C7 | C8 | C9 | C10 | 0.0° | 0.7° |
| C7 | C8 | C9 | C1 | 180.0° | 178.5° |
| C8 | C7 | C14 | H5 | 90.0° | 90.2° |
| C8 | C7 | C14 | H6 | 30.0° | 29.8° |
| C8 | C7 | C14 | H7 | 150.0° | 149.8° |
| C7 | C8 | O2 | H67 | 179.9° | 90.0° |
| C28 | C27 | C26 | H22 | 117.5° | 119.9° |
| C28 | C27 | C26 | C34 | 36.0° | 74.7° |
| C28 | C27 | C26 | C25 | 158.0° | 159.2° |
| C28 | C27 | C26 | H21 | 80.1° | 41.9° |
| C27 | C28 | H23 | H24 | 112.9° | 120.1° |
| C27 | C28 | C29 | H25 | 96.4° | 137.3° |
| C27 | C28 | C29 | H26 | 19.1° | 17.6° |
| C11 | C5 | C10 | C9 | 179.9° | 176.4° |
| C11 | C5 | C10 | C4 | 0.2° | 4.4° |
| O4 | C11 | C5 | C10 | 10.7° | 10.4° |
| C27 | C26 | C34 | C25 | 128.4° | 124.7° |
| C27 | C26 | C34 | H21 | 115.8° | 116.4° |
| C27 | C26 | C25 | H21 | 122.0° | 117.0° |
| C27 | C26 | C25 | O7 | 65.9° | 145.2° |
| C27 | C26 | C25 | C24 | 169.7° | 92.5° |
| C27 | C26 | C25 | H20 | 52.9° | 29.1° |
| C26 | C27 | C28 | H23 | 33.6° | 72.0° |
| C26 | C27 | C28 | H24 | 82.1° | 47.8° |
| C27 | C26 | C34 | H39 | 180.0° | 175.3° |
| C27 | C26 | C34 | H40 | 60.0° | 55.3° |
| C27 | C26 | C34 | H41 | 60.0° | 64.7° |
| C5 | C10 | C9 | C8 | 0.1° | 2.8° |
| C5 | C10 | C9 | C4 | 180.0° | 179.2° |
| C5 | C10 | C9 | C1 | 179.9° | 176.5° |
| C5 | C10 | C4 | N2 | 0.0° | 2.0° |
| C5 | C10 | C4 | C3 | 180.0° | 177.9° |
| O2 | C8 | C9 | C10 | 180.0° | 178.8° |
| O2 | C8 | C9 | C1 | 0.0° | 1.9° |
| C8 | C9 | C10 | C1 | 180.0° | 179.2° |
| C8 | C9 | C10 | C4 | 180.0° | 176.4° |
| C8 | C9 | C1 | O1 | 0.0° | 0.7° |
| C8 | C9 | C1 | C2 | 180.0° | 179.0° |
| C9 | C8 | O2 | H67 | 0.0° | 90.4° |
| C36 | C35 | O8 | O7 | 169.9° | 179.9° |
| C36 | C35 | O7 | C25 | 150.0° | 180.0° |
| C35 | C36 | H42 | H43 | 120.0° | 120.0° |
| C35 | C36 | H42 | H44 | 120.0° | 120.0° |
| C35 | C36 | H43 | H44 | 120.0° | 119.9° |
| O8 | C35 | O7 | C25 | 20.0° | 0.0° |
| O8 | C35 | C36 | H42 | 0.0° | 179.9° |
| O8 | C35 | C36 | H43 | 120.0° | 60.0° |
| O8 | C35 | C36 | H44 | 120.0° | 59.9° |
| C35 | O7 | C25 | C26 | 116.9° | 85.1° |
| C35 | O7 | C25 | C24 | 117.6° | 150.0° |
| C35 | O7 | C25 | H20 | 0.4° | 31.6° |
| O7 | C35 | C36 | H42 | 170.1° | 0.0° |
| O7 | C35 | C36 | H43 | 50.1° | 120.1° |
| O7 | C35 | C36 | H44 | 69.8° | 120.0° |
| C34 | C26 | C25 | H21 | 116.3° | 118.8° |
| C34 | C26 | C25 | O7 | 172.4° | 90.6° |
| C34 | C26 | C25 | C24 | 47.9° | 31.7° |
| C34 | C26 | C25 | H20 | 68.9° | 153.4° |
| C34 | C26 | C27 | H22 | 153.5° | 165.4° |
| C26 | C34 | H39 | H40 | 120.0° | 120.0° |
| C26 | C34 | H39 | H41 | 120.0° | 120.0° |
| C26 | C34 | H40 | H41 | 120.0° | 120.0° |
| C26 | C25 | O7 | C24 | 125.5° | 124.9° |
| C26 | C25 | O7 | H20 | 117.3° | 116.7° |
| C26 | C25 | C24 | H20 | 116.9° | 121.0° |
| C26 | C25 | C24 | C23 | 146.8° | 144.4° |
| C26 | C25 | C24 | C33 | 89.9° | 96.0° |
| C26 | C25 | C24 | H19 | 25.6° | 25.3° |
| C25 | C26 | C27 | H22 | 84.5° | 39.3° |
| C25 | C26 | C34 | H39 | 51.6° | 60.0° |
| C25 | C26 | C34 | H40 | 171.6° | 180.0° |
| C25 | C26 | C34 | H41 | 68.4° | 60.0° |
| C9 | C10 | C4 | N2 | 180.0° | 177.2° |
| C9 | C10 | C4 | C3 | 0.0° | 2.9° |
| C10 | C9 | C1 | O1 | 180.0° | 178.5° |
| C10 | C9 | C1 | C2 | 0.0° | 1.8° |
| C4 | C10 | C9 | C1 | 0.0° | 4.4° |
| C10 | C4 | N2 | C3 | 180.0° | 179.9° |
| C10 | C4 | N2 | C38 | 179.3° | 179.4° |
| C10 | C4 | C3 | C2 | 0.0° | 1.4° |
| C10 | C4 | C3 | N3 | 180.0° | 179.1° |
| C9 | C1 | O1 | C2 | 180.0° | 179.7° |
| C9 | C1 | C2 | C3 | 0.0° | 2.6° |
| C9 | C1 | C2 | N1 | 180.0° | 179.3° |
| O7 | C25 | C24 | H20 | 118.7° | 117.0° |
| O7 | C25 | C24 | C23 | 88.8° | 93.6° |
| O7 | C25 | C24 | C33 | 34.6° | 26.0° |
| O7 | C25 | C24 | H19 | 150.0° | 147.3° |
| O7 | C25 | C26 | H21 | 56.1° | 28.2° |
| C25 | C24 | C23 | O9 | 55.4° | 44.6° |
| C25 | C24 | C23 | C33 | 122.8° | 120.1° |
| C25 | C24 | C23 | H19 | 121.2° | 121.1° |
| C25 | C24 | C33 | H19 | 115.0° | 121.9° |
| C25 | C24 | C23 | C22 | 179.0° | 165.8° |
| C25 | C24 | C23 | H18 | 62.1° | 74.7° |
| C24 | C25 | C26 | H21 | 68.4° | 150.5° |
| C25 | C24 | C33 | H36 | 180.0° | 60.6° |
| C25 | C24 | C33 | H37 | 60.0° | 59.5° |
| C25 | C24 | C33 | H38 | 60.0° | 179.5° |
| N2 | C4 | C3 | C2 | 179.9° | 178.5° |
| N2 | C4 | C3 | N3 | 0.0° | 1.0° |
| C4 | N2 | C38 | C42 | 103.4° | 115.6° |
| C4 | N2 | C38 | N3 | 1.0° | 1.8° |
| C4 | N2 | C38 | C39 | 121.3° | 122.5° |
| C3 | C4 | N2 | C38 | 0.7° | 0.6° |
| C4 | C3 | C2 | C1 | 0.0° | 4.1° |
| C4 | C3 | C2 | N3 | 179.9° | 179.3° |
| C4 | C3 | C2 | N1 | 180.0° | 177.8° |
| C4 | C3 | N3 | C38 | 0.6° | 2.0° |
| C4 | C3 | N3 | H64 | 120.2° | 177.9° |
| O9 | C23 | C24 | C22 | 125.6° | 121.2° |
| O9 | C23 | C24 | H18 | 117.5° | 119.2° |
| O9 | C23 | C24 | C33 | 178.2° | 164.6° |
| O9 | C23 | C22 | H18 | 117.4° | 120.3° |
| O9 | C23 | C22 | C21 | 51.1° | 17.0° |
| O9 | C23 | C22 | C32 | 75.5° | 136.4° |
| O9 | C23 | C22 | H17 | 168.0° | 104.8° |
| O9 | C23 | C24 | H19 | 65.8° | 76.5° |
| N2 | C38 | N3 | C3 | 1.0° | 2.3° |
| N2 | C38 | C42 | N3 | 110.9° | 116.2° |
| N2 | C38 | C42 | C39 | 145.8° | 121.9° |
| N2 | C38 | N3 | C39 | 139.5° | 120.3° |
| N2 | C38 | C42 | C41 | 145.7° | 68.1° |
| N2 | C38 | C39 | C40 | 84.1° | 68.3° |
| N2 | C38 | C39 | H48 | 36.6° | 51.0° |
| N2 | C38 | C39 | H49 | 155.2° | 168.3° |
| N2 | C38 | C42 | H54 | 93.6° | 168.2° |
| N2 | C38 | C42 | H55 | 24.9° | 50.8° |
| N2 | C38 | N3 | H64 | 120.6° | 177.6° |
| O1 | C1 | C2 | C3 | 180.0° | 177.1° |
| O1 | C1 | C2 | N1 | 0.0° | 1.0° |
| C1 | C2 | C3 | N1 | 180.0° | 178.1° |
| C1 | C2 | C3 | N3 | 179.9° | 176.6° |
| C1 | C2 | N1 | C15 | 82.1° | 29.2° |
| C1 | C2 | N1 | H1 | 97.9° | 149.4° |
| C23 | C24 | C33 | H19 | 115.7° | 117.5° |
| C24 | C23 | C22 | H18 | 116.9° | 119.4° |
| C24 | C23 | C22 | C21 | 74.6° | 137.3° |
| C24 | C23 | C22 | C32 | 158.8° | 103.4° |
| C24 | C23 | C22 | H17 | 42.3° | 15.5° |
| C23 | C24 | C25 | H20 | 29.9° | 23.4° |
| C23 | C24 | C33 | H36 | 50.7° | 60.0° |
| C23 | C24 | C33 | H37 | 69.3° | 180.0° |
| C23 | C24 | C33 | H38 | 170.7° | 60.0° |
| C24 | C23 | O9 | H68 | 180.0° | 54.5° |
| C33 | C24 | C23 | C22 | 56.2° | 74.2° |
| C33 | C24 | C23 | H18 | 60.7° | 45.4° |
| C33 | C24 | C25 | H20 | 153.3° | 143.0° |
| C24 | C33 | H36 | H37 | 120.0° | 120.0° |
| C24 | C33 | H36 | H38 | 120.0° | 120.0° |
| C24 | C33 | H37 | H38 | 120.0° | 120.0° |
| C23 | C22 | C21 | O10 | 63.3° | 126.9° |
| C23 | C22 | C21 | C32 | 126.0° | 120.4° |
| C23 | C22 | C21 | H17 | 116.9° | 121.9° |
| C23 | C22 | C32 | H17 | 116.2° | 119.7° |
| C23 | C22 | C21 | C20 | 173.5° | 115.1° |
| C23 | C22 | C21 | H16 | 54.8° | 8.0° |
| C22 | C23 | C24 | H19 | 59.8° | 44.7° |
| C23 | C22 | C32 | H33 | 180.0° | 61.8° |
| C23 | C22 | C32 | H34 | 60.0° | 58.2° |
| C23 | C22 | C32 | H35 | 60.0° | 178.2° |
| C22 | C23 | O9 | H68 | 52.2° | 66.0° |
| O13 | N7 | O12 | C48 | 179.8° | 179.9° |
| O13 | N7 | C48 | C47 | 14.3° | 180.0° |
| O13 | N7 | C48 | N5 | 165.9° | 0.0° |
| C2 | C3 | N3 | C38 | 179.3° | 177.4° |
| C3 | C2 | N1 | C15 | 97.9° | 152.7° |
| C3 | C2 | N1 | H1 | 82.1° | 28.7° |
| C2 | C3 | N3 | H64 | 59.8° | 2.7° |
| N3 | C3 | C2 | N1 | 0.1° | 1.5° |
| C3 | N3 | C38 | C42 | 111.2° | 115.9° |
| C3 | N3 | C38 | H64 | 119.6° | 180.0° |
| C3 | N3 | C38 | C39 | 138.5° | 122.6° |
| C2 | N1 | C15 | H1 | 180.0° | 178.5° |
| C2 | N1 | C15 | O11 | 19.4° | 92.7° |
| C2 | N1 | C15 | C16 | 159.3° | 88.4° |
| O12 | N7 | C48 | C47 | 165.5° | 0.1° |
| O12 | N7 | C48 | N5 | 14.3° | 179.9° |
| C42 | C38 | N3 | C39 | 110.4° | 121.4° |
| C38 | C42 | C41 | H54 | 120.7° | 122.7° |
| C38 | C42 | C41 | H55 | 120.7° | 118.6° |
| C42 | C38 | C39 | C40 | 50.6° | 53.3° |
| C38 | C42 | C41 | N4 | 50.8° | 57.4° |
| C42 | C38 | C39 | H48 | 171.4° | 172.6° |
| C42 | C38 | C39 | H49 | 70.1° | 70.1° |
| C38 | C42 | C41 | H52 | 69.6° | 177.7° |
| C38 | C42 | C41 | H53 | 171.1° | 62.8° |
| C38 | C42 | H54 | H55 | 117.7° | 117.8° |
| C42 | C38 | N3 | H64 | 129.2° | 64.1° |
| N3 | C38 | C42 | C41 | 103.4° | 175.7° |
| N3 | C38 | C39 | C40 | 150.7° | 173.7° |
| N3 | C38 | C39 | H48 | 88.6° | 67.0° |
| N3 | C38 | C39 | H49 | 30.0° | 50.3° |
| N3 | C38 | C42 | H54 | 17.3° | 52.0° |
| N3 | C38 | C42 | H55 | 135.8° | 65.4° |
| C39 | C38 | C42 | C41 | 0.2° | 53.8° |
| C38 | C39 | C40 | H48 | 120.7° | 118.9° |
| C38 | C39 | C40 | H49 | 120.7° | 122.4° |
| C38 | C39 | C40 | N4 | 54.2° | 56.9° |
| C38 | C39 | H48 | H49 | 117.8° | 118.6° |
| C38 | C39 | C40 | H50 | 66.3° | 63.6° |
| C38 | C39 | C40 | H51 | 174.8° | 177.0° |
| C39 | C38 | C42 | H54 | 120.6° | 69.9° |
| C39 | C38 | C42 | H55 | 120.9° | 172.7° |
| C39 | C38 | N3 | H64 | 18.9° | 57.4° |
| N7 | C48 | C47 | N5 | 179.8° | 180.0° |
| N7 | C48 | N5 | C44 | 0.1° | 0.1° |
| N7 | C48 | C47 | N6 | 180.0° | 180.0° |
| N7 | C48 | N5 | C45 | 180.0° | 179.9° |
| N7 | C48 | C47 | H63 | 0.0° | 0.0° |
| O10 | C21 | C22 | C20 | 123.2° | 118.0° |
| O10 | C21 | C22 | H16 | 118.1° | 118.9° |
| O10 | C21 | C22 | C32 | 62.7° | 6.5° |
| O10 | C21 | C20 | H16 | 117.0° | 118.0° |
| O10 | C21 | C20 | C19 | 56.6° | 50.8° |
| O10 | C21 | C20 | C31 | 179.5° | 170.6° |
| O10 | C21 | C20 | H15 | 61.7° | 69.4° |
| O10 | C21 | C22 | H17 | 179.8° | 111.3° |
| C42 | C41 | N4 | C40 | 49.0° | 58.9° |
| C42 | C41 | N4 | H52 | 120.4° | 121.2° |
| C42 | C41 | N4 | H53 | 120.4° | 121.2° |
| C42 | C41 | N4 | C43 | 172.5° | 58.9° |
| C42 | C41 | H52 | H53 | 118.8° | 120.2° |
| C41 | C42 | H54 | H55 | 117.7° | 119.3° |
| C21 | C22 | C32 | H17 | 116.8° | 118.5° |
| C22 | C21 | C20 | H16 | 118.7° | 124.2° |
| C22 | C21 | C20 | C19 | 179.1° | 168.6° |
| C22 | C21 | C20 | C31 | 56.2° | 71.6° |
| C22 | C21 | C20 | H15 | 62.6° | 48.4° |
| C21 | C22 | C23 | H18 | 168.5° | 103.3° |
| C21 | C22 | C32 | H33 | 53.1° | 60.0° |
| C21 | C22 | C32 | H34 | 66.9° | 180.0° |
| C21 | C22 | C32 | H35 | 173.1° | 60.0° |
| C22 | C21 | O10 | H66 | 180.0° | 179.3° |
| C32 | C22 | C21 | C20 | 60.5° | 124.5° |
| C32 | C22 | C21 | H16 | 179.2° | 112.4° |
| C32 | C22 | C23 | H18 | 41.9° | 16.1° |
| C22 | C32 | H33 | H34 | 120.0° | 120.0° |
| C22 | C32 | H33 | H35 | 120.0° | 120.0° |
| C22 | C32 | H34 | H35 | 120.0° | 120.0° |
| C39 | C40 | N4 | H50 | 120.6° | 121.5° |
| C39 | C40 | N4 | H51 | 120.6° | 121.0° |
| C39 | C40 | N4 | C41 | 0.3° | 58.7° |
| C39 | C40 | N4 | C43 | 123.2° | 59.2° |
| C40 | C39 | H48 | H49 | 117.8° | 121.0° |
| C39 | C40 | H50 | H51 | 118.3° | 119.9° |
| C40 | N4 | C41 | C43 | 123.5° | 117.8° |
| C40 | N4 | C43 | C44 | 92.9° | 170.0° |
| N4 | C40 | C39 | H48 | 174.9° | 175.8° |
| N4 | C40 | C39 | H49 | 66.5° | 65.5° |
| N4 | C40 | H50 | H51 | 118.2° | 116.9° |
| C40 | N4 | C41 | H52 | 71.4° | 179.8° |
| C40 | N4 | C41 | H53 | 169.4° | 62.3° |
| C40 | N4 | C43 | H56 | 27.9° | 70.0° |
| C40 | N4 | C43 | H57 | 146.3° | 50.0° |
| C21 | C20 | C19 | C31 | 125.8° | 120.1° |
| C21 | C20 | C19 | H15 | 118.3° | 120.1° |
| C21 | C20 | C31 | H15 | 118.4° | 119.8° |
| C21 | C20 | C19 | C18 | 102.2° | 167.2° |
| C21 | C20 | C19 | H13 | 18.2° | 46.1° |
| C21 | C20 | C19 | H14 | 137.3° | 72.8° |
| C20 | C21 | C22 | H17 | 56.6° | 6.7° |
| C21 | C20 | C31 | H30 | 180.0° | 179.7° |
| C21 | C20 | C31 | H31 | 60.0° | 59.7° |
| C21 | C20 | C31 | H32 | 60.0° | 60.3° |
| C20 | C21 | O10 | H66 | 52.2° | 60.0° |
| N1 | C15 | O11 | C16 | 178.7° | 178.9° |
| N1 | C15 | C16 | C17 | 26.8° | 93.3° |
| N1 | C15 | C16 | C30 | 150.1° | 27.1° |
| N1 | C15 | C16 | H8 | 93.5° | 146.8° |
| C41 | N4 | C43 | C44 | 141.5° | 71.7° |
| C41 | N4 | C40 | H50 | 120.3° | 62.8° |
| C41 | N4 | C40 | H51 | 120.9° | 179.7° |
| N4 | C41 | H52 | H53 | 118.8° | 117.2° |
| N4 | C41 | C42 | H54 | 171.5° | 65.2° |
| N4 | C41 | C42 | H55 | 70.0° | 176.0° |
| C41 | N4 | C43 | H56 | 97.7° | 48.3° |
| C41 | N4 | C43 | H57 | 20.7° | 168.2° |
| N4 | C43 | C44 | N5 | 109.0° | 180.0° |
| N4 | C43 | C44 | H56 | 120.8° | 120.0° |
| N4 | C43 | C44 | H57 | 120.8° | 120.0° |
| C43 | N4 | C40 | H50 | 116.2° | 179.2° |
| C43 | N4 | C40 | H51 | 2.6° | 61.8° |
| C43 | N4 | C41 | H52 | 52.1° | 62.3° |
| C43 | N4 | C41 | H53 | 67.1° | 179.9° |
| N4 | C43 | H56 | H57 | 117.4° | 119.9° |
| N4 | C43 | C44 | H58 | 131.8° | 60.0° |
| N4 | C43 | C44 | H59 | 10.2° | 60.0° |
| C47 | C48 | N5 | C44 | 179.9° | 179.8° |
| C48 | C47 | N6 | H63 | 180.0° | 179.9° |
| C47 | C48 | N5 | C45 | 0.1° | 0.2° |
| C48 | C47 | N6 | C45 | 0.2° | 0.1° |
| C48 | N5 | C44 | C45 | 179.9° | 180.0° |
| C48 | N5 | C44 | C43 | 140.6° | 90.0° |
| N5 | C48 | C47 | N6 | 0.2° | 0.0° |
| C48 | N5 | C45 | N6 | 0.0° | 0.2° |
| C48 | N5 | C45 | C46 | 179.9° | 180.0° |
| C48 | N5 | C44 | H58 | 100.3° | 30.0° |
| C48 | N5 | C44 | H59 | 21.4° | 150.0° |
| N5 | C48 | C47 | H63 | 179.8° | 179.9° |
| O11 | C15 | C16 | C17 | 154.6° | 87.8° |
| O11 | C15 | C16 | C30 | 31.3° | 151.8° |
| O11 | C15 | N1 | H1 | 160.6° | 85.8° |
| O11 | C15 | C16 | H8 | 85.1° | 32.1° |
| N5 | C44 | C43 | H58 | 119.2° | 120.0° |
| N5 | C44 | C43 | H59 | 119.2° | 120.0° |
| C44 | N5 | C45 | N6 | 180.0° | 179.7° |
| C44 | N5 | C45 | C46 | 0.1° | 0.0° |
| N5 | C44 | C43 | H56 | 130.2° | 60.0° |
| N5 | C44 | C43 | H57 | 11.9° | 60.0° |
| N5 | C44 | H58 | H59 | 122.4° | 120.0° |
| C43 | C44 | N5 | C45 | 39.4° | 90.0° |
| C44 | C43 | H56 | H57 | 117.4° | 120.1° |
| C43 | C44 | H58 | H59 | 122.3° | 120.0° |
| C15 | C16 | C17 | C18 | 25.7° | 175.8° |
| C15 | C16 | C17 | C30 | 126.1° | 120.3° |
| C15 | C16 | C17 | H8 | 120.4° | 119.9° |
| C15 | C16 | C30 | H8 | 116.2° | 119.7° |
| C16 | C15 | N1 | H1 | 20.7° | 93.1° |
| C15 | C16 | C17 | H9 | 147.7° | 63.3° |
| C15 | C16 | C17 | H10 | 96.2° | 55.8° |
| C15 | C16 | C30 | H27 | 180.0° | 59.9° |
| C15 | C16 | C30 | H28 | 60.0° | 180.0° |
| C15 | C16 | C30 | H29 | 60.0° | 60.1° |
| C47 | N6 | C45 | N5 | 0.1° | 0.2° |
| C47 | N6 | C45 | C46 | 180.0° | 180.0° |
| N5 | C45 | N6 | C46 | 179.9° | 179.7° |
| C45 | N5 | C44 | H58 | 79.8° | 150.0° |
| C45 | N5 | C44 | H59 | 158.6° | 30.0° |
| N5 | C45 | C46 | H60 | 179.9° | 90.0° |
| N5 | C45 | C46 | H61 | 60.1° | 150.0° |
| N5 | C45 | C46 | H62 | 59.9° | 30.0° |
| C19 | C20 | C31 | H15 | 115.7° | 119.9° |
| C20 | C19 | C18 | H13 | 120.4° | 121.3° |
| C20 | C19 | C18 | H14 | 120.5° | 119.7° |
| C20 | C19 | C18 | C17 | 158.6° | 111.3° |
| C20 | C19 | C18 | H11 | 36.8° | 9.3° |
| C20 | C19 | C18 | H12 | 79.7° | 128.9° |
| C20 | C19 | H13 | H14 | 118.7° | 118.8° |
| C19 | C20 | C21 | H16 | 60.4° | 67.2° |
| C19 | C20 | C31 | H30 | 54.2° | 60.0° |
| C19 | C20 | C31 | H31 | 174.2° | 180.0° |
| C19 | C20 | C31 | H32 | 65.8° | 60.0° |
| C31 | C20 | C19 | C18 | 23.5° | 72.7° |
| C31 | C20 | C19 | H13 | 144.0° | 166.2° |
| C31 | C20 | C19 | H14 | 96.9° | 47.3° |
| C31 | C20 | C21 | H16 | 62.5° | 52.6° |
| C20 | C31 | H30 | H31 | 120.0° | 120.0° |
| C20 | C31 | H30 | H32 | 120.0° | 119.9° |
| C20 | C31 | H31 | H32 | 120.0° | 120.0° |
| C19 | C18 | C17 | H11 | 121.7° | 120.7° |
| C19 | C18 | C17 | H12 | 121.7° | 119.6° |
| C19 | C18 | C17 | C16 | 107.1° | 151.3° |
| C19 | C18 | C17 | H9 | 14.8° | 30.4° |
| C19 | C18 | C17 | H10 | 130.9° | 88.7° |
| C19 | C18 | H11 | H12 | 114.3° | 119.6° |
| C18 | C19 | H13 | H14 | 118.7° | 119.1° |
| C18 | C19 | C20 | H15 | 139.5° | 47.2° |
| C18 | C17 | C16 | H9 | 122.0° | 120.9° |
| C18 | C17 | C16 | H10 | 122.0° | 120.0° |
| C18 | C17 | C16 | C30 | 151.9° | 55.5° |
| C18 | C17 | C16 | H8 | 94.6° | 64.3° |
| C18 | C17 | H9 | H10 | 113.6° | 118.9° |
| C17 | C18 | H11 | H12 | 114.3° | 119.9° |
| C17 | C18 | C19 | H13 | 81.0° | 127.4° |
| C17 | C18 | C19 | H14 | 38.1° | 8.4° |
| C17 | C16 | C30 | H8 | 113.2° | 120.0° |
| C16 | C17 | H9 | H10 | 113.5° | 118.8° |
| C16 | C17 | C18 | H11 | 131.1° | 88.1° |
| C16 | C17 | C18 | H12 | 14.6° | 31.7° |
| C17 | C16 | C30 | H27 | 49.4° | 179.8° |
| C17 | C16 | C30 | H28 | 70.6° | 59.7° |
| C17 | C16 | C30 | H29 | 169.4° | 60.2° |
| C30 | C16 | C17 | H9 | 86.2° | 176.4° |
| C30 | C16 | C17 | H10 | 29.9° | 64.5° |
| C16 | C30 | H27 | H28 | 120.0° | 120.0° |
| C16 | C30 | H27 | H29 | 120.0° | 119.9° |
| C16 | C30 | H28 | H29 | 120.0° | 119.9° |
| N6 | C45 | C46 | H60 | 0.0° | 90.4° |
| N6 | C45 | C46 | H61 | 120.0° | 29.6° |
| N6 | C45 | C46 | H62 | 120.0° | 149.7° |
| C45 | N6 | C47 | H63 | 179.8° | 179.9° |
| C45 | C46 | H60 | H61 | 120.0° | 120.0° |
| C45 | C46 | H60 | H62 | 120.0° | 120.0° |
| C45 | C46 | H61 | H62 | 120.0° | 120.0° |
| H2 | C13 | H3 | H4 | 120.0° | 120.0° |
| H5 | C14 | H6 | H7 | 120.0° | 120.0° |
| H8 | C16 | C17 | H9 | 27.3° | 56.6° |
| H8 | C16 | C17 | H10 | 143.4° | 175.7° |
| H8 | C16 | C30 | H27 | 63.8° | 59.8° |
| H8 | C16 | C30 | H28 | 176.2° | 60.3° |
| H8 | C16 | C30 | H29 | 56.2° | 179.8° |
| H9 | C17 | C18 | H11 | 106.9° | 151.1° |
| H9 | C17 | C18 | H12 | 136.6° | 89.1° |
| H10 | C17 | C18 | H11 | 9.1° | 31.9° |
| H10 | C17 | C18 | H12 | 107.4° | 151.7° |
| H11 | C18 | C19 | H13 | 157.3° | 112.0° |
| H11 | C18 | C19 | H14 | 83.6° | 129.0° |
| H12 | C18 | C19 | H13 | 40.8° | 7.6° |
| H12 | C18 | C19 | H14 | 159.9° | 111.3° |
| H13 | C19 | C20 | H15 | 100.0° | 74.0° |
| H14 | C19 | C20 | H15 | 19.1° | 167.1° |
| H15 | C20 | C21 | H16 | 178.8° | 172.5° |
| H15 | C20 | C31 | H30 | 61.6° | 59.9° |
| H15 | C20 | C31 | H31 | 58.4° | 60.1° |
| H15 | C20 | C31 | H32 | 178.4° | 179.8° |
| H16 | C21 | C22 | H17 | 62.1° | 129.8° |
| H16 | C21 | O10 | H66 | 63.4° | 59.3° |
| H17 | C22 | C23 | H18 | 74.6° | 134.9° |
| H17 | C22 | C32 | H33 | 63.7° | 178.5° |
| H17 | C22 | C32 | H34 | 176.3° | 61.5° |
| H17 | C22 | C32 | H35 | 56.3° | 58.5° |
| H18 | C23 | C24 | H19 | 176.7° | 164.3° |
| H18 | C23 | O9 | H68 | 63.8° | 173.6° |
| H19 | C24 | C25 | H20 | 91.3° | 95.7° |
| H19 | C24 | C33 | H36 | 64.9° | 177.5° |
| H19 | C24 | C33 | H37 | 175.0° | 62.5° |
| H19 | C24 | C33 | H38 | 55.0° | 57.6° |
| H20 | C25 | C26 | H21 | 174.8° | 87.9° |
| H21 | C26 | C27 | H22 | 37.4° | 78.0° |
| H21 | C26 | C34 | H39 | 64.2° | 58.9° |
| H21 | C26 | C34 | H40 | 55.8° | 61.1° |
| H21 | C26 | C34 | H41 | 175.8° | 178.9° |
| H22 | C27 | C28 | H23 | 83.9° | 167.8° |
| H22 | C27 | C28 | H24 | 160.3° | 72.3° |
| H23 | C28 | C29 | H25 | 141.5° | 102.8° |
| H23 | C28 | C29 | H26 | 103.0° | 137.5° |
| H24 | C28 | C29 | H25 | 25.8° | 16.8° |
| H24 | C28 | C29 | H26 | 141.2° | 102.9° |
| H27 | C30 | H28 | H29 | 119.9° | 120.1° |
| H30 | C31 | H31 | H32 | 120.0° | 120.0° |
| H33 | C32 | H34 | H35 | 119.9° | 120.0° |
| H36 | C33 | H37 | H38 | 120.0° | 119.9° |
| H39 | C34 | H40 | H41 | 120.0° | 120.0° |
| H42 | C36 | H43 | H44 | 120.0° | 120.0° |
| H45 | C37 | H46 | H47 | 120.0° | 120.0° |
| H48 | C39 | C40 | H50 | 54.4° | 55.3° |
| H48 | C39 | C40 | H51 | 64.5° | 64.1° |
| H49 | C39 | C40 | H50 | 173.0° | 173.9° |
| H49 | C39 | C40 | H51 | 54.1° | 54.6° |
| H52 | C41 | C42 | H54 | 51.1° | 55.1° |
| H52 | C41 | C42 | H55 | 169.7° | 63.7° |
| H53 | C41 | C42 | H54 | 68.1° | 174.6° |
| H53 | C41 | C42 | H55 | 50.4° | 55.8° |
| H56 | C43 | C44 | H58 | 11.0° | 60.0° |
| H56 | C43 | C44 | H59 | 110.6° | 179.9° |
| H57 | C43 | C44 | H58 | 107.3° | NaN° |
| H57 | C43 | C44 | H59 | 131.1° | 60.0° |
| H60 | C46 | H61 | H62 | 120.0° | 120.0° |
