PRD_001158
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.47Å | 1.49Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| N1 | H2 | sing | 1.01Å | 1.00Å | |
| C1 | C2 | sing | 1.50Å | 1.51Å | |
| C1 | C3 | sing | 1.50Å | 1.49Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | O1 | doub | 1.21Å | 1.23Å | |
| C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| C6 | O2 | sing | 1.36Å | 1.36Å | |
| C6 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| O2 | H5 | sing | 0.97Å | 0.95Å | |
| C7 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| O3 | C9 | sing | 1.37Å | 1.37Å | |
| C9 | C10 | sing | 1.38Å | 1.49Å | Aromatic |
| C9 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | CL1 | sing | 1.74Å | 1.80Å | |
| C11 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C15 | sing | 1.50Å | 1.51Å | |
| C15 | C16 | sing | 1.53Å | 1.54Å | |
| C16 | C17 | sing | 1.50Å | 1.52Å | |
| C16 | N2 | sing | 1.47Å | 1.47Å | |
| C17 | O4 | doub | 1.21Å | 1.24Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.10Å | 1.10Å | |
| N2 | H14 | sing | 0.97Å | 1.00Å | |
| N3 | C24 | sing | 1.48Å | 1.47Å | |
| O5 | C18 | sing | 1.36Å | 1.36Å | |
| C18 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
| C18 | C20 | doub | 1.39Å | 1.40Å | Aromatic |
| C19 | C23 | doub | 1.38Å | 1.40Å | Aromatic |
| C20 | C21 | sing | 1.39Å | 1.40Å | Aromatic |
| C21 | O6 | sing | 1.35Å | 1.37Å | |
| C21 | C22 | doub | 1.39Å | 1.40Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C24 | sing | 1.50Å | 1.49Å | |
| C24 | C25 | sing | 1.48Å | 1.52Å | |
| C25 | O7 | doub | 1.22Å | 1.23Å | |
| N3 | H15 | sing | 0.97Å | 1.00Å | |
| C24 | H16 | sing | 1.11Å | 1.10Å | |
| O5 | H17 | sing | 0.97Å | 0.95Å | |
| C19 | H18 | sing | 1.08Å | 1.08Å | |
| C20 | H19 | sing | 1.08Å | 1.08Å | |
| C22 | H20 | sing | 1.08Å | 1.08Å | |
| N4 | C26 | sing | 1.45Å | 1.48Å | |
| N4 | H21 | sing | 0.96Å | 1.00Å | |
| C26 | C27 | sing | 1.50Å | 1.52Å | |
| C26 | C28 | sing | 1.50Å | 1.51Å | |
| C26 | H22 | sing | 1.13Å | 1.10Å | |
| C27 | O8 | doub | 1.21Å | 1.23Å | |
| C28 | C29 | doub | 1.38Å | 1.39Å | Aromatic |
| C28 | C33 | sing | 1.39Å | 1.40Å | Aromatic |
| C29 | C30 | sing | 1.39Å | 1.41Å | Aromatic |
| C29 | H23 | sing | 1.08Å | 1.08Å | |
| C30 | C31 | doub | 1.38Å | 1.41Å | Aromatic |
| C31 | O9 | sing | 1.36Å | 1.37Å | |
| C31 | C32 | sing | 1.38Å | 1.40Å | Aromatic |
| C32 | C33 | doub | 1.39Å | 1.41Å | Aromatic |
| C33 | H24 | sing | 1.08Å | 1.08Å | |
| N5 | C34 | sing | 1.46Å | 1.48Å | |
| N5 | H25 | sing | 0.98Å | 1.00Å | |
| C34 | C35 | sing | 1.50Å | 1.53Å | |
| C34 | C36 | sing | 1.51Å | 1.49Å | |
| C34 | H26 | sing | 1.09Å | 1.10Å | |
| C35 | O10 | doub | 1.21Å | 1.24Å | |
| C36 | C37 | doub | 1.38Å | 1.40Å | Aromatic |
| C36 | C41 | sing | 1.37Å | 1.40Å | Aromatic |
| C37 | C38 | sing | 1.38Å | 1.40Å | Aromatic |
| C37 | H27 | sing | 1.08Å | 1.08Å | |
| C38 | C39 | doub | 1.39Å | 1.40Å | Aromatic |
| C38 | H28 | sing | 1.08Å | 1.08Å | |
| C39 | O11 | sing | 1.37Å | 1.36Å | |
| C39 | C40 | sing | 1.38Å | 1.41Å | Aromatic |
| O11 | H29 | sing | 0.97Å | 0.95Å | |
| C40 | C41 | doub | 1.41Å | 1.40Å | Aromatic |
| C41 | H30 | sing | 1.08Å | 1.08Å | |
| N6 | C42 | sing | 1.43Å | 1.48Å | |
| O12 | C45 | sing | 1.37Å | 1.36Å | |
| C45 | C43 | sing | 1.39Å | 1.39Å | Aromatic |
| C45 | C44 | doub | 1.38Å | 1.50Å | Aromatic |
| C43 | C47 | doub | 1.38Å | 1.39Å | Aromatic |
| C47 | C46 | sing | 1.38Å | 1.41Å | Aromatic |
| C46 | C48 | doub | 1.38Å | 1.39Å | Aromatic |
| C46 | C49 | sing | 1.51Å | 1.48Å | |
| C48 | C44 | sing | 1.39Å | 1.39Å | Aromatic |
| C44 | CL2 | sing | 1.74Å | 1.80Å | |
| C50 | O13 | doub | 1.21Å | 1.24Å | |
| C50 | C42 | sing | 1.50Å | 1.51Å | |
| C42 | C49 | sing | 1.54Å | 1.55Å | |
| C49 | O14 | sing | 1.43Å | 1.43Å | |
| N6 | H31 | sing | 0.98Å | 1.00Å | |
| C42 | H32 | sing | 1.10Å | 1.10Å | |
| C43 | H33 | sing | 1.08Å | 1.08Å | |
| C47 | H34 | sing | 1.08Å | 1.08Å | |
| C48 | H35 | sing | 1.08Å | 1.08Å | |
| C49 | H36 | sing | 1.09Å | 1.10Å | |
| N7 | C57 | sing | 1.45Å | 1.46Å | |
| O15 | C51 | sing | 1.36Å | 1.37Å | |
| C51 | C52 | sing | 1.40Å | 1.41Å | Aromatic |
| C51 | C53 | doub | 1.38Å | 1.40Å | Aromatic |
| C52 | C56 | doub | 1.40Å | 1.42Å | Aromatic |
| C53 | C54 | sing | 1.39Å | 1.39Å | Aromatic |
| C54 | O16 | sing | 1.36Å | 1.36Å | |
| C54 | C55 | doub | 1.38Å | 1.39Å | Aromatic |
| C55 | C56 | sing | 1.39Å | 1.40Å | Aromatic |
| C56 | C57 | sing | 1.50Å | 1.49Å | |
| C57 | C58 | sing | 1.50Å | 1.51Å | |
| C58 | O17 | doub | 1.21Å | 1.24Å | |
| C58 | O18 | sing | 1.34Å | 1.23Å | |
| N7 | H37 | sing | 0.98Å | 1.00Å | |
| C57 | H38 | sing | 1.09Å | 1.10Å | |
| C53 | H39 | sing | 1.08Å | 1.08Å | |
| O16 | H40 | sing | 0.97Å | 0.95Å | |
| C55 | H41 | sing | 1.08Å | 1.08Å | |
| O18 | H42 | sing | 0.97Å | 0.95Å | |
| C59 | C60 | sing | 1.53Å | 1.53Å | |
| C59 | O21 | sing | 1.43Å | 1.42Å | |
| C59 | H43 | sing | 1.09Å | 1.10Å | |
| C60 | C61 | sing | 1.53Å | 1.53Å | |
| C60 | N8 | sing | 1.46Å | 1.45Å | |
| C60 | H44 | sing | 1.09Å | 1.10Å | |
| C61 | C62 | sing | 1.53Å | 1.54Å | |
| C61 | O19 | sing | 1.43Å | 1.42Å | |
| C61 | H45 | sing | 1.09Å | 1.10Å | |
| C62 | C63 | sing | 1.53Å | 1.54Å | |
| C62 | O20 | sing | 1.43Å | 1.41Å | |
| C62 | H46 | sing | 1.09Å | 1.10Å | |
| C63 | C64 | sing | 1.53Å | 1.54Å | |
| C63 | O21 | sing | 1.43Å | 1.42Å | |
| C63 | H47 | sing | 1.09Å | 1.10Å | |
| C64 | O22 | sing | 1.43Å | 1.42Å | |
| C64 | H48 | sing | 1.09Å | 1.10Å | |
| C64 | H49 | sing | 1.09Å | 1.10Å | |
| C65 | C66 | sing | 1.51Å | 1.51Å | |
| C65 | N8 | sing | 1.35Å | 1.33Å | |
| C65 | O23 | doub | 1.21Å | 1.23Å | |
| C66 | H50 | sing | 1.09Å | 1.10Å | |
| C66 | H51 | sing | 1.09Å | 1.10Å | |
| C66 | H52 | sing | 1.09Å | 1.10Å | |
| N8 | H53 | sing | 0.97Å | 1.00Å | |
| O19 | H54 | sing | 0.97Å | 0.95Å | |
| O20 | H55 | sing | 0.97Å | 0.95Å | |
| O22 | H56 | sing | 0.97Å | 0.95Å | |
| C67 | C68 | sing | 1.53Å | 1.52Å | |
| C67 | O26 | sing | 1.43Å | 1.44Å | |
| C67 | H57 | sing | 1.09Å | 1.10Å | |
| C68 | C69 | sing | 1.53Å | 1.53Å | |
| C68 | N9 | sing | 1.47Å | 1.45Å | |
| C68 | H58 | sing | 1.09Å | 1.10Å | |
| C69 | C70 | sing | 1.53Å | 1.53Å | |
| C69 | O24 | sing | 1.43Å | 1.42Å | |
| C69 | H59 | sing | 1.09Å | 1.10Å | |
| C70 | C71 | sing | 1.53Å | 1.51Å | |
| C70 | O25 | sing | 1.43Å | 1.43Å | |
| C70 | H60 | sing | 1.09Å | 1.10Å | |
| C71 | C72 | sing | 1.53Å | 1.51Å | |
| C71 | O26 | sing | 1.43Å | 1.43Å | |
| C71 | H61 | sing | 1.09Å | 1.10Å | |
| C72 | O27 | sing | 1.43Å | 1.43Å | |
| C72 | H62 | sing | 1.09Å | 1.10Å | |
| C72 | H63 | sing | 1.09Å | 1.10Å | |
| N9 | H64 | sing | 1.01Å | 1.00Å | |
| N9 | H65 | sing | 1.01Å | 1.00Å | |
| O24 | H66 | sing | 0.97Å | 0.95Å | |
| O25 | H67 | sing | 0.97Å | 0.95Å | |
| O27 | H68 | sing | 0.97Å | 0.95Å | |
| C73 | C74 | sing | 1.53Å | 1.53Å | |
| C73 | O31 | sing | 1.43Å | 1.42Å | |
| C73 | H69 | sing | 1.09Å | 1.10Å | |
| C74 | C75 | sing | 1.53Å | 1.53Å | |
| C74 | O28 | sing | 1.43Å | 1.41Å | |
| C74 | H70 | sing | 1.09Å | 1.10Å | |
| C75 | C76 | sing | 1.53Å | 1.53Å | |
| C75 | O29 | sing | 1.43Å | 1.41Å | |
| C75 | H71 | sing | 1.09Å | 1.10Å | |
| C76 | C77 | sing | 1.53Å | 1.54Å | |
| C76 | O30 | sing | 1.43Å | 1.41Å | |
| C76 | H72 | sing | 1.09Å | 1.10Å | |
| C77 | C78 | sing | 1.53Å | 1.53Å | |
| C77 | O31 | sing | 1.43Å | 1.42Å | |
| C77 | H73 | sing | 1.09Å | 1.10Å | |
| C78 | O32 | sing | 1.43Å | 1.41Å | |
| C78 | H74 | sing | 1.09Å | 1.10Å | |
| C78 | H75 | sing | 1.09Å | 1.10Å | |
| O28 | H76 | sing | 0.97Å | 0.95Å | |
| O29 | H77 | sing | 0.97Å | 0.95Å | |
| O30 | H78 | sing | 0.97Å | 0.95Å | |
| O32 | H79 | sing | 0.97Å | 0.95Å | |
| C2 | N2 | sing | 1.34Å | 1.33Å | |
| C5 | O6 | sing | 1.36Å | 1.34Å | |
| O3 | C30 | sing | 1.38Å | 1.35Å | |
| C17 | N3 | sing | 1.35Å | 1.34Å | |
| C25 | N4 | sing | 1.34Å | 1.34Å | |
| C27 | N5 | sing | 1.36Å | 1.34Å | |
| C32 | O12 | sing | 1.38Å | 1.36Å | |
| C35 | N6 | sing | 1.28Å | 1.34Å | |
| C40 | C52 | sing | 1.47Å | 1.41Å | |
| C50 | N7 | sing | 1.34Å | 1.33Å | |
| O9 | C67 | sing | 1.43Å | 1.45Å | |
| O14 | C59 | sing | 1.43Å | 1.43Å | |
| O15 | C73 | sing | 1.43Å | 1.44Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | H1 | 109.5° | 111.0° |
| C1 | N1 | H2 | 109.5° | 111.0° |
| N1 | C1 | C2 | 109.9° | 109.1° |
| N1 | C1 | C3 | 110.6° | 109.3° |
| N1 | C1 | H3 | 108.1° | 109.1° |
| H1 | N1 | H2 | 109.5° | 111.0° |
| C2 | C1 | C3 | 111.8° | 110.9° |
| C2 | C1 | H3 | 108.0° | 109.3° |
| C1 | C2 | O1 | 120.8° | 119.3° |
| C1 | C2 | N2 | 115.9° | 121.3° |
| C3 | C1 | H3 | 108.2° | 109.1° |
| C1 | C3 | C4 | 120.7° | 120.8° |
| C1 | C3 | C8 | 119.2° | 119.2° |
| O1 | C2 | N2 | 123.3° | 119.4° |
| C4 | C3 | C8 | 120.1° | 120.1° |
| C3 | C4 | C5 | 120.4° | 120.5° |
| C3 | C4 | H4 | 119.8° | 119.6° |
| C3 | C8 | C7 | 119.7° | 119.9° |
| C3 | C8 | H7 | 120.1° | 120.1° |
| C5 | C4 | H4 | 119.8° | 119.8° |
| C4 | C5 | C6 | 119.1° | 119.2° |
| C4 | C5 | O6 | 109.1° | 121.6° |
| C5 | C6 | O2 | 119.9° | 119.9° |
| C5 | C6 | C7 | 120.6° | 120.0° |
| C6 | C5 | O6 | 108.5° | 119.1° |
| O2 | C6 | C7 | 119.5° | 120.0° |
| C6 | O2 | H5 | 109.5° | 114.0° |
| C6 | C7 | C8 | 120.1° | 120.2° |
| C6 | C7 | H6 | 120.0° | 120.0° |
| C8 | C7 | H6 | 120.0° | 119.8° |
| C7 | C8 | H7 | 120.1° | 120.0° |
| O3 | C9 | C10 | 120.8° | 122.7° |
| O3 | C9 | C12 | 119.8° | 117.5° |
| C9 | O3 | C30 | 116.1° | 105.8° |
| C10 | C9 | C12 | 119.4° | 119.8° |
| C9 | C10 | C11 | 119.0° | 119.3° |
| C9 | C10 | CL1 | 121.7° | 120.4° |
| C9 | C12 | C13 | 119.1° | 120.3° |
| C9 | C12 | H8 | 120.5° | 120.1° |
| C11 | C10 | CL1 | 119.3° | 120.3° |
| C10 | C11 | C14 | 119.6° | 120.6° |
| C10 | C11 | H9 | 120.2° | 119.6° |
| C11 | C14 | C13 | 121.3° | 119.8° |
| C11 | C14 | C15 | 118.8° | 120.4° |
| C14 | C11 | H9 | 120.2° | 119.8° |
| C12 | C13 | C14 | 121.6° | 119.6° |
| C13 | C12 | H8 | 120.4° | 119.5° |
| C12 | C13 | H10 | 119.2° | 120.2° |
| C13 | C14 | C15 | 119.9° | 119.8° |
| C14 | C13 | H10 | 119.2° | 120.2° |
| C14 | C15 | C16 | 109.8° | 110.1° |
| C14 | C15 | H11 | 109.4° | 109.2° |
| C14 | C15 | H12 | 109.4° | 109.5° |
| C15 | C16 | C17 | 113.6° | 112.4° |
| C15 | C16 | N2 | 110.2° | 108.2° |
| C16 | C15 | H11 | 109.4° | 109.5° |
| C16 | C15 | H12 | 109.4° | 109.6° |
| C15 | C16 | H13 | 106.5° | 108.5° |
| C17 | C16 | N2 | 112.1° | 109.0° |
| C16 | C17 | O4 | 120.3° | 120.4° |
| C17 | C16 | H13 | 106.7° | 110.2° |
| C16 | C17 | N3 | 117.0° | 122.9° |
| N2 | C16 | H13 | 107.3° | 108.5° |
| C16 | N2 | H14 | 118.4° | 119.3° |
| C16 | N2 | C2 | 123.1° | 121.5° |
| O4 | C17 | N3 | 122.7° | 116.7° |
| H11 | C15 | H12 | 109.5° | 108.7° |
| H14 | N2 | C2 | 118.5° | 119.2° |
| N3 | C24 | C23 | 109.7° | 108.1° |
| N3 | C24 | C25 | 114.5° | 109.8° |
| C24 | N3 | H15 | 119.0° | 119.9° |
| N3 | C24 | H16 | 106.8° | 106.5° |
| C24 | N3 | C17 | 121.9° | 120.2° |
| O5 | C18 | C19 | 119.5° | 120.0° |
| O5 | C18 | C20 | 119.8° | 119.8° |
| C18 | O5 | H17 | 109.5° | 114.0° |
| C19 | C18 | C20 | 120.7° | 120.3° |
| C18 | C19 | C23 | 120.0° | 120.2° |
| C18 | C19 | H18 | 120.0° | 120.0° |
| C18 | C20 | C21 | 119.7° | 119.6° |
| C18 | C20 | H19 | 120.2° | 120.2° |
| C19 | C23 | C22 | 118.9° | 119.5° |
| C19 | C23 | C24 | 121.2° | 120.1° |
| C23 | C19 | H18 | 120.0° | 119.8° |
| C20 | C21 | O6 | 121.4° | 120.4° |
| C20 | C21 | C22 | 119.2° | 119.7° |
| C21 | C20 | H19 | 120.2° | 120.2° |
| O6 | C21 | C22 | 119.4° | 119.9° |
| C21 | O6 | C5 | 138.3° | 121.3° |
| C21 | C22 | C23 | 121.5° | 120.7° |
| C21 | C22 | H20 | 119.2° | 118.5° |
| C22 | C23 | C24 | 119.9° | 120.4° |
| C23 | C22 | H20 | 119.2° | 120.8° |
| C23 | C24 | C25 | 112.4° | 115.7° |
| C23 | C24 | H16 | 106.6° | 107.5° |
| C24 | C25 | O7 | 119.5° | 116.3° |
| C25 | C24 | H16 | 106.3° | 108.8° |
| C24 | C25 | N4 | 118.1° | 129.0° |
| O7 | C25 | N4 | 122.5° | 114.7° |
| H15 | N3 | C17 | 119.0° | 119.9° |
| C26 | N4 | H21 | 119.7° | 120.1° |
| N4 | C26 | C27 | 114.9° | 114.5° |
| N4 | C26 | C28 | 115.5° | 115.1° |
| N4 | C26 | H22 | 104.4° | 105.3° |
| C26 | N4 | C25 | 120.6° | 120.0° |
| H21 | N4 | C25 | 119.7° | 119.9° |
| C27 | C26 | C28 | 112.3° | 112.5° |
| C27 | C26 | H22 | 104.0° | 103.3° |
| C26 | C27 | O8 | 120.9° | 121.4° |
| C26 | C27 | N5 | 115.7° | 117.5° |
| C28 | C26 | H22 | 104.1° | 104.7° |
| C26 | C28 | C29 | 121.6° | 121.6° |
| C26 | C28 | C33 | 120.8° | 120.2° |
| O8 | C27 | N5 | 123.4° | 121.2° |
| C29 | C28 | C33 | 117.5° | 118.3° |
| C28 | C29 | C30 | 121.2° | 120.8° |
| C28 | C29 | H23 | 119.4° | 119.4° |
| C28 | C33 | C32 | 123.4° | 120.4° |
| C28 | C33 | H24 | 118.3° | 119.6° |
| C30 | C29 | H23 | 119.4° | 119.8° |
| C29 | C30 | C31 | 119.8° | 121.2° |
| C29 | C30 | O3 | 120.3° | 117.3° |
| C30 | C31 | O9 | 120.6° | 120.9° |
| C30 | C31 | C32 | 120.5° | 117.6° |
| C31 | C30 | O3 | 118.4° | 121.5° |
| O9 | C31 | C32 | 118.9° | 121.5° |
| C31 | O9 | C67 | 107.8° | 117.0° |
| C31 | C32 | C33 | 117.6° | 121.6° |
| C31 | C32 | O12 | 111.6° | 121.5° |
| C32 | C33 | H24 | 118.3° | 120.0° |
| C33 | C32 | O12 | 130.5° | 116.8° |
| C34 | N5 | H25 | 118.5° | 119.0° |
| N5 | C34 | C35 | 108.6° | 109.6° |
| N5 | C34 | C36 | 115.8° | 111.2° |
| N5 | C34 | H26 | 108.3° | 110.0° |
| C34 | N5 | C27 | 123.1° | 123.4° |
| H25 | N5 | C27 | 118.5° | 117.7° |
| C35 | C34 | C36 | 108.2° | 106.9° |
| C35 | C34 | H26 | 107.6° | 110.0° |
| C34 | C35 | O10 | 119.8° | 115.8° |
| C34 | C35 | N6 | 119.1° | 127.6° |
| C36 | C34 | H26 | 108.1° | 109.1° |
| C34 | C36 | C37 | 120.7° | 119.1° |
| C34 | C36 | C41 | 119.8° | 120.5° |
| O10 | C35 | N6 | 121.1° | 116.7° |
| C37 | C36 | C41 | 119.4° | 120.4° |
| C36 | C37 | C38 | 120.1° | 119.9° |
| C36 | C37 | H27 | 120.0° | 120.3° |
| C36 | C41 | C40 | 121.1° | 120.4° |
| C36 | C41 | H30 | 119.4° | 120.2° |
| C38 | C37 | H27 | 119.9° | 119.8° |
| C37 | C38 | C39 | 120.3° | 119.9° |
| C37 | C38 | H28 | 119.9° | 120.1° |
| C39 | C38 | H28 | 119.9° | 120.0° |
| C38 | C39 | O11 | 118.5° | 119.1° |
| C38 | C39 | C40 | 120.5° | 120.9° |
| O11 | C39 | C40 | 121.0° | 120.0° |
| C39 | O11 | H29 | 109.5° | 114.0° |
| C39 | C40 | C41 | 118.6° | 118.6° |
| C39 | C40 | C52 | 129.4° | 124.5° |
| C40 | C41 | H30 | 119.5° | 119.4° |
| C41 | C40 | C52 | 108.2° | 116.9° |
| N6 | C42 | C50 | 108.4° | 112.1° |
| N6 | C42 | C49 | 111.1° | 109.9° |
| C42 | N6 | H31 | 117.1° | 109.9° |
| N6 | C42 | H32 | 107.0° | 109.9° |
| C42 | N6 | C35 | 125.8° | 140.8° |
| O12 | C45 | C43 | 120.1° | 117.3° |
| O12 | C45 | C44 | 120.0° | 122.8° |
| C45 | O12 | C32 | 108.1° | 106.5° |
| C43 | C45 | C44 | 119.8° | 119.9° |
| C45 | C43 | C47 | 118.6° | 120.7° |
| C45 | C43 | H33 | 120.7° | 119.9° |
| C45 | C44 | C48 | 119.1° | 119.0° |
| C45 | C44 | CL2 | 120.4° | 120.6° |
| C43 | C47 | C46 | 121.9° | 119.3° |
| C47 | C43 | H33 | 120.7° | 119.5° |
| C43 | C47 | H34 | 119.0° | 120.0° |
| C47 | C46 | C48 | 121.4° | 119.9° |
| C47 | C46 | C49 | 120.0° | 120.6° |
| C46 | C47 | H34 | 119.0° | 120.7° |
| C48 | C46 | C49 | 118.5° | 119.5° |
| C46 | C48 | C44 | 119.2° | 121.0° |
| C46 | C48 | H35 | 120.4° | 119.5° |
| C46 | C49 | C42 | 102.7° | 105.6° |
| C46 | C49 | O14 | 111.7° | 110.6° |
| C46 | C49 | H36 | 109.9° | 110.0° |
| C48 | C44 | CL2 | 120.5° | 120.4° |
| C44 | C48 | H35 | 120.4° | 119.5° |
| O13 | C50 | C42 | 121.7° | 115.8° |
| O13 | C50 | N7 | 123.6° | 118.9° |
| C50 | C42 | C49 | 117.0° | 110.6° |
| C50 | C42 | H32 | 106.7° | 107.9° |
| C42 | C50 | N7 | 114.7° | 125.4° |
| C42 | C49 | O14 | 112.8° | 110.6° |
| C49 | C42 | H32 | 106.2° | 106.4° |
| C42 | C49 | H36 | 108.9° | 110.0° |
| O14 | C49 | H36 | 110.6° | 110.0° |
| C49 | O14 | C59 | 110.3° | 114.0° |
| H31 | N6 | C35 | 117.1° | 109.3° |
| N7 | C57 | C56 | 105.3° | 115.7° |
| N7 | C57 | C58 | 111.8° | 109.7° |
| C57 | N7 | H37 | 118.5° | 119.4° |
| N7 | C57 | H38 | 108.6° | 108.0° |
| C57 | N7 | C50 | 123.0° | 122.4° |
| O15 | C51 | C52 | 121.7° | 119.5° |
| O15 | C51 | C53 | 117.9° | 119.2° |
| C51 | O15 | C73 | 139.9° | 117.0° |
| C52 | C51 | C53 | 120.4° | 121.4° |
| C51 | C52 | C56 | 118.6° | 118.9° |
| C51 | C52 | C40 | 111.6° | 119.8° |
| C51 | C53 | C54 | 120.7° | 119.3° |
| C51 | C53 | H39 | 119.6° | 120.2° |
| C52 | C56 | C55 | 119.9° | 119.2° |
| C52 | C56 | C57 | 120.8° | 123.7° |
| C56 | C52 | C40 | 129.7° | 121.3° |
| C53 | C54 | O16 | 120.2° | 120.0° |
| C53 | C54 | C55 | 119.6° | 120.0° |
| C54 | C53 | H39 | 119.7° | 120.5° |
| O16 | C54 | C55 | 120.3° | 120.1° |
| C54 | O16 | H40 | 109.5° | 114.0° |
| C54 | C55 | C56 | 120.8° | 121.1° |
| C54 | C55 | H41 | 119.6° | 119.5° |
| C55 | C56 | C57 | 119.3° | 117.0° |
| C56 | C55 | H41 | 119.6° | 119.5° |
| C56 | C57 | C58 | 114.7° | 107.8° |
| C56 | C57 | H38 | 108.2° | 107.7° |
| C57 | C58 | O17 | 121.7° | 120.0° |
| C57 | C58 | O18 | 120.5° | 120.0° |
| C58 | C57 | H38 | 108.0° | 107.6° |
| O17 | C58 | O18 | 117.8° | 120.0° |
| C58 | O18 | H42 | 109.5° | 117.0° |
| H37 | N7 | C50 | 118.5° | 118.2° |
| C60 | C59 | O21 | 111.4° | 109.4° |
| C60 | C59 | H43 | 95.2° | 109.5° |
| C59 | C60 | C61 | 112.9° | 109.1° |
| C59 | C60 | N8 | 110.4° | 109.5° |
| C59 | C60 | H44 | 108.0° | 109.6° |
| C60 | C59 | O14 | 123.5° | 109.5° |
| O21 | C59 | H43 | 95.6° | 109.5° |
| C59 | O21 | C63 | 112.8° | 114.1° |
| O21 | C59 | O14 | 122.4° | 109.5° |
| H43 | C59 | O14 | 95.5° | 109.5° |
| C61 | C60 | N8 | 108.6° | 109.5° |
| C61 | C60 | H44 | 107.9° | 109.5° |
| C60 | C61 | C62 | 110.8° | 109.0° |
| C60 | C61 | O19 | 108.7° | 109.6° |
| C60 | C61 | H45 | 107.3° | 109.6° |
| N8 | C60 | H44 | 109.0° | 109.6° |
| C60 | N8 | C65 | 122.2° | 120.0° |
| C60 | N8 | H53 | 118.9° | 120.0° |
| C62 | C61 | O19 | 113.9° | 109.5° |
| C62 | C61 | H45 | 107.2° | 109.5° |
| C61 | C62 | C63 | 108.5° | 109.2° |
| C61 | C62 | O20 | 112.3° | 109.6° |
| C61 | C62 | H46 | 108.2° | 109.5° |
| O19 | C61 | H45 | 108.7° | 109.6° |
| C61 | O19 | H54 | 109.5° | 114.0° |
| C63 | C62 | O20 | 109.5° | 109.5° |
| C63 | C62 | H46 | 108.3° | 109.5° |
| C62 | C63 | C64 | 114.5° | 109.5° |
| C62 | C63 | O21 | 108.6° | 109.4° |
| C62 | C63 | H47 | 106.9° | 109.5° |
| O20 | C62 | H46 | 109.9° | 109.5° |
| C62 | O20 | H55 | 109.5° | 114.0° |
| C64 | C63 | O21 | 111.3° | 109.5° |
| C64 | C63 | H47 | 106.9° | 109.5° |
| C63 | C64 | O22 | 112.0° | 109.5° |
| C63 | C64 | H48 | 108.9° | 109.4° |
| C63 | C64 | H49 | 108.8° | 109.5° |
| O21 | C63 | H47 | 108.3° | 109.5° |
| O22 | C64 | H48 | 108.9° | 109.5° |
| O22 | C64 | H49 | 108.9° | 109.5° |
| C64 | O22 | H56 | 109.5° | 114.0° |
| H48 | C64 | H49 | 109.4° | 109.5° |
| C66 | C65 | N8 | 116.5° | 120.0° |
| C66 | C65 | O23 | 121.2° | 120.0° |
| C65 | C66 | H50 | 109.5° | 109.5° |
| C65 | C66 | H51 | 109.5° | 109.5° |
| C65 | C66 | H52 | 109.4° | 109.5° |
| N8 | C65 | O23 | 122.2° | 120.0° |
| C65 | N8 | H53 | 118.9° | 120.0° |
| H50 | C66 | H51 | 109.5° | 109.4° |
| H50 | C66 | H52 | 109.4° | 109.4° |
| H51 | C66 | H52 | 109.5° | 109.5° |
| C68 | C67 | O26 | 111.1° | 109.4° |
| C68 | C67 | H57 | 106.7° | 109.4° |
| C67 | C68 | C69 | 110.7° | 109.2° |
| C67 | C68 | N9 | 107.3° | 109.6° |
| C67 | C68 | H58 | 108.9° | 109.5° |
| C68 | C67 | O9 | 108.8° | 109.5° |
| O26 | C67 | H57 | 107.7° | 109.5° |
| C67 | O26 | C71 | 116.0° | 114.1° |
| O26 | C67 | O9 | 114.6° | 109.5° |
| H57 | C67 | O9 | 107.5° | 109.5° |
| C69 | C68 | N9 | 111.5° | 109.5° |
| C69 | C68 | H58 | 108.7° | 109.5° |
| C68 | C69 | C70 | 112.2° | 109.0° |
| C68 | C69 | O24 | 110.2° | 109.6° |
| C68 | C69 | H59 | 108.8° | 109.5° |
| N9 | C68 | H58 | 109.7° | 109.5° |
| C68 | N9 | H64 | 109.5° | 111.0° |
| C68 | N9 | H65 | 109.5° | 111.0° |
| C70 | C69 | O24 | 106.5° | 109.5° |
| C70 | C69 | H59 | 108.8° | 109.5° |
| C69 | C70 | C71 | 109.8° | 109.2° |
| C69 | C70 | O25 | 111.6° | 109.5° |
| C69 | C70 | H60 | 108.1° | 109.5° |
| O24 | C69 | H59 | 110.3° | 109.6° |
| C69 | O24 | H66 | 109.5° | 114.0° |
| C71 | C70 | O25 | 109.6° | 109.5° |
| C71 | C70 | H60 | 108.3° | 109.6° |
| C70 | C71 | C72 | 108.8° | 109.5° |
| C70 | C71 | O26 | 108.2° | 109.4° |
| C70 | C71 | H61 | 110.2° | 109.5° |
| O25 | C70 | H60 | 109.4° | 109.5° |
| C70 | O25 | H67 | 109.5° | 114.0° |
| C72 | C71 | O26 | 107.9° | 109.5° |
| C72 | C71 | H61 | 110.2° | 109.5° |
| C71 | C72 | O27 | 109.9° | 109.5° |
| C71 | C72 | H62 | 109.4° | 109.4° |
| C71 | C72 | H63 | 109.4° | 109.5° |
| O26 | C71 | H61 | 111.5° | 109.5° |
| O27 | C72 | H62 | 109.4° | 109.5° |
| O27 | C72 | H63 | 109.4° | 109.4° |
| C72 | O27 | H68 | 109.5° | 114.0° |
| H62 | C72 | H63 | 109.5° | 109.5° |
| H64 | N9 | H65 | 109.5° | 111.0° |
| C74 | C73 | O31 | 110.1° | 109.4° |
| C74 | C73 | H69 | 103.5° | 109.5° |
| C73 | C74 | C75 | 110.4° | 109.1° |
| C73 | C74 | O28 | 110.0° | 109.5° |
| C73 | C74 | H70 | 108.1° | 109.5° |
| C74 | C73 | O15 | 110.9° | 109.5° |
| O31 | C73 | H69 | 104.5° | 109.5° |
| C73 | O31 | C77 | 114.0° | 114.1° |
| O31 | C73 | O15 | 121.5° | 109.5° |
| H69 | C73 | O15 | 104.4° | 109.4° |
| C75 | C74 | O28 | 110.8° | 109.6° |
| C75 | C74 | H70 | 108.0° | 109.6° |
| C74 | C75 | C76 | 112.8° | 109.0° |
| C74 | C75 | O29 | 109.8° | 109.5° |
| C74 | C75 | H71 | 107.5° | 109.6° |
| O28 | C74 | H70 | 109.6° | 109.6° |
| C74 | O28 | H76 | 109.5° | 114.0° |
| C76 | C75 | O29 | 110.2° | 109.5° |
| C76 | C75 | H71 | 107.5° | 109.6° |
| C75 | C76 | C77 | 111.5° | 109.1° |
| C75 | C76 | O30 | 109.2° | 109.5° |
| C75 | C76 | H72 | 108.1° | 109.5° |
| O29 | C75 | H71 | 109.1° | 109.6° |
| C75 | O29 | H77 | 109.5° | 114.0° |
| C77 | C76 | O30 | 110.1° | 109.5° |
| C77 | C76 | H72 | 108.1° | 109.5° |
| C76 | C77 | C78 | 112.0° | 109.5° |
| C76 | C77 | O31 | 110.5° | 109.4° |
| C76 | C77 | H73 | 107.8° | 109.5° |
| O30 | C76 | H72 | 109.8° | 109.6° |
| C76 | O30 | H78 | 109.5° | 114.0° |
| C78 | C77 | O31 | 109.4° | 109.5° |
| C78 | C77 | H73 | 107.9° | 109.5° |
| C77 | C78 | O32 | 109.3° | 109.5° |
| C77 | C78 | H74 | 109.5° | 109.5° |
| C77 | C78 | H75 | 109.5° | 109.5° |
| O31 | C77 | H73 | 109.2° | 109.5° |
| O32 | C78 | H74 | 109.5° | 109.5° |
| O32 | C78 | H75 | 109.5° | 109.5° |
| C78 | O32 | H79 | 109.5° | 114.0° |
| H74 | C78 | H75 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | H1 | H2 | 120.0° | 123.9° |
| N1 | C1 | C2 | C3 | 123.3° | 120.4° |
| N1 | C1 | C2 | H3 | 117.7° | 119.3° |
| N1 | C1 | C3 | H3 | 118.3° | 119.2° |
| N1 | C1 | C2 | O1 | 31.3° | 0.9° |
| N1 | C1 | C3 | C4 | 43.9° | 109.9° |
| N1 | C1 | C3 | C8 | 135.4° | 70.1° |
| N1 | C1 | C2 | N2 | 148.2° | 179.3° |
| H1 | N1 | C1 | C2 | 180.0° | 60.1° |
| H1 | N1 | C1 | C3 | 56.0° | 178.5° |
| H1 | N1 | C1 | H3 | 62.3° | 59.3° |
| H2 | N1 | C1 | C2 | 60.0° | 176.0° |
| H2 | N1 | C1 | C3 | 64.0° | 54.6° |
| H2 | N1 | C1 | H3 | 177.6° | 64.6° |
| C2 | C1 | C3 | H3 | 118.8° | 120.4° |
| C1 | C2 | O1 | N2 | 179.5° | 179.8° |
| C2 | C1 | C3 | C4 | 79.0° | 10.4° |
| C2 | C1 | C3 | C8 | 101.7° | 169.6° |
| C1 | C2 | N2 | C16 | 177.0° | 178.1° |
| C1 | C2 | N2 | H14 | 3.1° | 1.9° |
| C3 | C1 | C2 | O1 | 92.0° | 121.3° |
| C1 | C3 | C4 | C8 | 179.3° | 180.0° |
| C1 | C3 | C4 | C5 | 179.4° | 179.5° |
| C1 | C3 | C4 | H4 | 0.6° | 0.7° |
| C1 | C3 | C8 | C7 | 180.0° | 179.9° |
| C1 | C3 | C8 | H7 | 0.0° | 0.2° |
| C3 | C1 | C2 | N2 | 88.5° | 58.9° |
| H3 | C1 | C2 | O1 | 149.1° | 118.4° |
| H3 | C1 | C3 | C4 | 162.2° | 130.9° |
| H3 | C1 | C3 | C8 | 17.1° | 49.2° |
| H3 | C1 | C2 | N2 | 30.5° | 61.4° |
| O1 | C2 | N2 | C16 | 2.6° | 1.7° |
| O1 | C2 | N2 | H14 | 177.4° | 178.3° |
| C3 | C4 | C5 | H4 | 180.0° | 179.8° |
| C3 | C4 | C5 | C6 | 1.5° | 0.9° |
| C4 | C3 | C8 | C7 | 0.6° | 0.0° |
| C4 | C3 | C8 | H7 | 179.4° | 179.8° |
| C3 | C4 | C5 | O6 | 123.7° | 178.1° |
| C8 | C3 | C4 | C5 | 1.3° | 0.5° |
| C8 | C3 | C4 | H4 | 178.7° | 179.3° |
| C3 | C8 | C7 | C6 | 0.3° | 0.2° |
| C3 | C8 | C7 | H7 | 180.0° | 179.8° |
| C3 | C8 | C7 | H6 | 179.7° | 179.9° |
| C4 | C5 | C6 | O6 | 125.5° | 179.0° |
| C4 | C5 | C6 | O2 | 179.4° | 179.5° |
| C4 | C5 | C6 | C7 | 1.2° | 0.7° |
| C4 | C5 | O6 | C21 | 45.8° | 38.3° |
| H4 | C4 | C5 | C6 | 178.5° | 178.9° |
| H4 | C4 | C5 | O6 | 56.3° | 2.1° |
| C5 | C6 | O2 | C7 | 179.4° | 179.8° |
| C5 | C6 | O2 | H5 | 180.0° | 90.1° |
| C5 | C6 | C7 | C8 | 0.6° | 0.2° |
| C5 | C6 | C7 | H6 | 179.4° | 179.8° |
| C6 | C5 | O6 | C21 | 85.4° | 142.7° |
| O2 | C6 | C7 | C8 | 180.0° | 180.0° |
| O2 | C6 | C7 | H6 | 0.0° | 0.0° |
| O2 | C6 | C5 | O6 | 55.1° | 1.5° |
| C7 | C6 | O2 | H5 | 0.6° | 90.1° |
| C6 | C7 | C8 | H6 | 180.0° | 180.0° |
| C6 | C7 | C8 | H7 | 179.7° | 179.6° |
| C7 | C6 | C5 | O6 | 124.3° | 178.3° |
| H6 | C7 | C8 | H7 | 0.3° | 0.3° |
| O3 | C9 | C10 | C12 | 178.7° | 178.5° |
| O3 | C9 | C10 | C11 | 178.9° | 175.2° |
| O3 | C9 | C10 | CL1 | 1.3° | 5.0° |
| O3 | C9 | C12 | C13 | 178.9° | 174.4° |
| O3 | C9 | C12 | H8 | 1.1° | 5.8° |
| C9 | O3 | C30 | C29 | 8.5° | 46.2° |
| C9 | O3 | C30 | C31 | 157.7° | 132.8° |
| C9 | C10 | C11 | CL1 | 179.8° | 179.8° |
| C9 | C10 | C11 | C14 | 0.1° | 0.2° |
| C10 | C9 | C12 | C13 | 0.1° | 7.0° |
| C10 | C9 | C12 | H8 | 179.9° | 172.7° |
| C9 | C10 | C11 | H9 | 179.9° | 179.8° |
| C10 | C9 | O3 | C30 | 95.0° | 145.7° |
| C12 | C9 | C10 | C11 | 0.2° | 6.3° |
| C12 | C9 | C10 | CL1 | 180.0° | 173.4° |
| C9 | C12 | C13 | H8 | 180.0° | 179.7° |
| C9 | C12 | C13 | C14 | 0.1° | 1.2° |
| C9 | C12 | C13 | H10 | 179.9° | 179.1° |
| C12 | C9 | O3 | C30 | 83.7° | 35.9° |
| C10 | C11 | C14 | H9 | 180.0° | 180.0° |
| C10 | C11 | C14 | C13 | 0.2° | 6.0° |
| C10 | C11 | C14 | C15 | 179.2° | 170.5° |
| CL1 | C10 | C11 | C14 | 179.9° | 179.9° |
| CL1 | C10 | C11 | H9 | 0.1° | 0.0° |
| C11 | C14 | C13 | C12 | 0.3° | 5.3° |
| C11 | C14 | C13 | C15 | 179.0° | 176.5° |
| C11 | C14 | C15 | C16 | 106.4° | 66.1° |
| C11 | C14 | C13 | H10 | 179.7° | 174.4° |
| C11 | C14 | C15 | H11 | 13.6° | 173.6° |
| C11 | C14 | C15 | H12 | 133.5° | 54.6° |
| C12 | C13 | C14 | H10 | 180.0° | 179.7° |
| C12 | C13 | C14 | C15 | 179.3° | 171.2° |
| C13 | C14 | C15 | C16 | 72.6° | 110.4° |
| C14 | C13 | C12 | H8 | 179.9° | 178.6° |
| C13 | C14 | C11 | H9 | 179.8° | 173.9° |
| C13 | C14 | C15 | H11 | 167.3° | 9.9° |
| C13 | C14 | C15 | H12 | 47.5° | 128.9° |
| C14 | C15 | C16 | H11 | 120.0° | 120.2° |
| C14 | C15 | C16 | H12 | 120.0° | 120.6° |
| C14 | C15 | C16 | C17 | 52.0° | 28.8° |
| C14 | C15 | C16 | N2 | 74.7° | 91.6° |
| C15 | C14 | C11 | H9 | 0.8° | 9.6° |
| C15 | C14 | C13 | H10 | 0.7° | 9.1° |
| C14 | C15 | H11 | H12 | 119.8° | 119.5° |
| C14 | C15 | C16 | H13 | 169.2° | 150.9° |
| C15 | C16 | C17 | N2 | 125.7° | 119.9° |
| C15 | C16 | C17 | H13 | 117.1° | 121.2° |
| C15 | C16 | N2 | H13 | 115.5° | 117.5° |
| C15 | C16 | C17 | O4 | 66.3° | 30.2° |
| C16 | C15 | H11 | H12 | 119.9° | 119.8° |
| C15 | C16 | N2 | H14 | 33.9° | 35.0° |
| C15 | C16 | N2 | C2 | 146.1° | 145.0° |
| C15 | C16 | C17 | N3 | 113.0° | 151.0° |
| C17 | C16 | N2 | H13 | 116.9° | 120.0° |
| C16 | C17 | O4 | N3 | 179.3° | 178.9° |
| C17 | C16 | C15 | H11 | 68.0° | 91.4° |
| C17 | C16 | C15 | H12 | 172.1° | 149.4° |
| C17 | C16 | N2 | H14 | 93.7° | 87.5° |
| C16 | C17 | N3 | C24 | 169.7° | 179.4° |
| C16 | C17 | N3 | H15 | 10.3° | 0.5° |
| C17 | C16 | N2 | C2 | 86.3° | 92.5° |
| N2 | C16 | C17 | O4 | 168.0° | 89.7° |
| N2 | C16 | C15 | H11 | 165.3° | 148.3° |
| N2 | C16 | C15 | H12 | 45.3° | 29.1° |
| C16 | N2 | H14 | C2 | 180.0° | 180.0° |
| N2 | C16 | C17 | N3 | 12.7° | 89.1° |
| O4 | C17 | C16 | H13 | 50.8° | 151.3° |
| O4 | C17 | N3 | C24 | 11.0° | 1.7° |
| O4 | C17 | N3 | H15 | 169.0° | 178.4° |
| H8 | C12 | C13 | H10 | 0.1° | 1.1° |
| H11 | C15 | C16 | H13 | 49.2° | 30.8° |
| H12 | C15 | C16 | H13 | 70.7° | 88.5° |
| H13 | C16 | N2 | H14 | 149.5° | 152.5° |
| H13 | C16 | N2 | C2 | 30.5° | 27.5° |
| H13 | C16 | C17 | N3 | 129.9° | 29.8° |
| N3 | C24 | C23 | C19 | 136.5° | 140.2° |
| N3 | C24 | C23 | C22 | 42.8° | 36.4° |
| N3 | C24 | C23 | C25 | 128.6° | 123.6° |
| N3 | C24 | C23 | H16 | 115.3° | 114.6° |
| N3 | C24 | C25 | H16 | 117.7° | 116.2° |
| N3 | C24 | C25 | O7 | 116.1° | 19.0° |
| C24 | N3 | H15 | C17 | 180.0° | 179.9° |
| N3 | C24 | C25 | N4 | 64.2° | 162.5° |
| O5 | C18 | C19 | C20 | 179.9° | 179.8° |
| O5 | C18 | C19 | C23 | 179.8° | 179.2° |
| O5 | C18 | C20 | C21 | 180.0° | 179.5° |
| O5 | C18 | C19 | H18 | 0.2° | 0.7° |
| O5 | C18 | C20 | H19 | 0.0° | 0.4° |
| C18 | C19 | C23 | H18 | 180.0° | 179.9° |
| C19 | C18 | C20 | C21 | 0.0° | 0.7° |
| C18 | C19 | C23 | C22 | 0.4° | 2.2° |
| C18 | C19 | C23 | C24 | 179.7° | 174.3° |
| C19 | C18 | O5 | H17 | 180.0° | 90.0° |
| C19 | C18 | C20 | H19 | 180.0° | 179.4° |
| C20 | C18 | C19 | C23 | 0.3° | 0.6° |
| C18 | C20 | C21 | H19 | 180.0° | 179.9° |
| C18 | C20 | C21 | O6 | 179.7° | 179.9° |
| C18 | C20 | C21 | C22 | 0.0° | 0.4° |
| C20 | C18 | O5 | H17 | 0.1° | 89.8° |
| C20 | C18 | C19 | H18 | 179.8° | 179.5° |
| C19 | C23 | C22 | C21 | 0.3° | 2.6° |
| C19 | C23 | C22 | C24 | 179.3° | 176.6° |
| C19 | C23 | C24 | C25 | 94.9° | 96.3° |
| C19 | C23 | C24 | H16 | 21.2° | 25.5° |
| C19 | C23 | C22 | H20 | 179.7° | 177.0° |
| C20 | C21 | O6 | C22 | 179.7° | 179.7° |
| C20 | C21 | C22 | C23 | 0.1° | 1.3° |
| C20 | C21 | C22 | H20 | 179.9° | 178.3° |
| C20 | C21 | O6 | C5 | 159.4° | 108.3° |
| O6 | C21 | C22 | C23 | 179.8° | 178.4° |
| O6 | C21 | C20 | H19 | 0.3° | 0.1° |
| O6 | C21 | C22 | H20 | 0.2° | 2.0° |
| C21 | C22 | C23 | H20 | 180.0° | 179.6° |
| C21 | C22 | C23 | C24 | 179.7° | 174.0° |
| C22 | C21 | C20 | H19 | 180.0° | 179.8° |
| C22 | C21 | O6 | C5 | 20.3° | 71.4° |
| C22 | C23 | C24 | C25 | 85.8° | 87.2° |
| C22 | C23 | C24 | H16 | 158.1° | 151.0° |
| C22 | C23 | C19 | H18 | 179.6° | 177.9° |
| C23 | C24 | C25 | H16 | 116.3° | 121.1° |
| C23 | C24 | C25 | O7 | 117.8° | 141.7° |
| C23 | C24 | N3 | H15 | 64.6° | 98.2° |
| C24 | C23 | C19 | H18 | 0.3° | 5.6° |
| C24 | C23 | C22 | H20 | 0.4° | 6.5° |
| C23 | C24 | N3 | C17 | 115.4° | 81.9° |
| C23 | C24 | C25 | N4 | 61.9° | 39.8° |
| C24 | C25 | O7 | N4 | 179.7° | 178.7° |
| C25 | C24 | N3 | H15 | 62.9° | 134.7° |
| C24 | C25 | N4 | C26 | 175.0° | 170.0° |
| C24 | C25 | N4 | H21 | 5.0° | 9.8° |
| C25 | C24 | N3 | C17 | 117.1° | 45.2° |
| O7 | C25 | C24 | H16 | 1.6° | 97.2° |
| O7 | C25 | N4 | C26 | 4.7° | 8.6° |
| O7 | C25 | N4 | H21 | 175.3° | 171.7° |
| H15 | N3 | C24 | H16 | 179.7° | 17.1° |
| H16 | C24 | N3 | C17 | 0.3° | 162.9° |
| H16 | C24 | C25 | N4 | 178.1° | 81.3° |
| C26 | N4 | H21 | C25 | 180.0° | 179.7° |
| N4 | C26 | C27 | C28 | 134.6° | 133.8° |
| N4 | C26 | C27 | H22 | 113.5° | 113.9° |
| N4 | C26 | C28 | H22 | 113.8° | 115.0° |
| N4 | C26 | C27 | O8 | 52.7° | 72.6° |
| N4 | C26 | C28 | C29 | 31.6° | 21.6° |
| N4 | C26 | C28 | C33 | 152.1° | 159.2° |
| N4 | C26 | C27 | N5 | 126.5° | 107.6° |
| H21 | N4 | C26 | C27 | 55.2° | 49.6° |
| H21 | N4 | C26 | C28 | 77.9° | 83.0° |
| H21 | N4 | C26 | H22 | 168.5° | 162.3° |
| C27 | C26 | C28 | H22 | 111.9° | 111.4° |
| C26 | C27 | O8 | N5 | 179.1° | 179.8° |
| C27 | C26 | C28 | C29 | 165.9° | 155.2° |
| C27 | C26 | C28 | C33 | 17.7° | 25.7° |
| C26 | C27 | N5 | C34 | 161.7° | 162.7° |
| C26 | C27 | N5 | H25 | 18.3° | 17.7° |
| C27 | C26 | N4 | C25 | 124.8° | 130.2° |
| C28 | C26 | C27 | O8 | 81.9° | 61.2° |
| C26 | C28 | C29 | C33 | 176.5° | 179.1° |
| C26 | C28 | C29 | C30 | 178.6° | 175.8° |
| C26 | C28 | C29 | H23 | 1.4° | 4.8° |
| C26 | C28 | C33 | C32 | 178.1° | 175.6° |
| C26 | C28 | C33 | H24 | 1.8° | 4.8° |
| C28 | C26 | N4 | C25 | 102.1° | 97.2° |
| C28 | C26 | C27 | N5 | 98.9° | 118.6° |
| H22 | C26 | C27 | O8 | 166.2° | 173.5° |
| H22 | C26 | C28 | C29 | 82.2° | 93.4° |
| H22 | C26 | C28 | C33 | 94.1° | 85.7° |
| H22 | C26 | N4 | C25 | 11.5° | 17.5° |
| H22 | C26 | C27 | N5 | 13.0° | 6.3° |
| O8 | C27 | N5 | C34 | 19.1° | 17.1° |
| O8 | C27 | N5 | H25 | 160.9° | 162.5° |
| C28 | C29 | C30 | H23 | 180.0° | 179.4° |
| C28 | C29 | C30 | C31 | 1.8° | 2.3° |
| C29 | C28 | C33 | C32 | 1.6° | 3.6° |
| C29 | C28 | C33 | H24 | 178.4° | 176.0° |
| C28 | C29 | C30 | O3 | 164.3° | 176.6° |
| C33 | C28 | C29 | C30 | 2.1° | 3.4° |
| C33 | C28 | C29 | H23 | 177.9° | 176.0° |
| C28 | C33 | C32 | C31 | 0.7° | 2.8° |
| C28 | C33 | C32 | H24 | 180.0° | 179.6° |
| C28 | C33 | C32 | O12 | 172.9° | 173.9° |
| C29 | C30 | C31 | O3 | 166.3° | 178.9° |
| C29 | C30 | C31 | O9 | 178.5° | 179.5° |
| C29 | C30 | C31 | C32 | 0.8° | 1.4° |
| H23 | C29 | C30 | C31 | 178.2° | 177.0° |
| H23 | C29 | C30 | O3 | 15.8° | 4.0° |
| C30 | C31 | O9 | C32 | 179.4° | 179.0° |
| C30 | C31 | C32 | C33 | 0.3° | 1.6° |
| C30 | C31 | C32 | O12 | 174.4° | 174.9° |
| C30 | C31 | O9 | C67 | 92.3° | 90.0° |
| O9 | C31 | C32 | C33 | 179.0° | 179.3° |
| C31 | O9 | C67 | C68 | 179.1° | 175.0° |
| C31 | O9 | C67 | O26 | 54.1° | 65.1° |
| C31 | O9 | C67 | H57 | 65.6° | 55.0° |
| O9 | C31 | C30 | O3 | 15.2° | 1.5° |
| O9 | C31 | C32 | O12 | 6.2° | 4.2° |
| C31 | C32 | C33 | O12 | 173.6° | 176.7° |
| C31 | C32 | C33 | H24 | 179.2° | 176.8° |
| C31 | C32 | O12 | C45 | 178.2° | 136.2° |
| C32 | C31 | C30 | O3 | 165.4° | 177.5° |
| C32 | C31 | O9 | C67 | 87.1° | 89.0° |
| C33 | C32 | O12 | C45 | 4.3° | 40.5° |
| H24 | C33 | C32 | O12 | 7.2° | 6.5° |
| C34 | N5 | H25 | C27 | 180.0° | 179.6° |
| N5 | C34 | C35 | C36 | 126.4° | 120.7° |
| N5 | C34 | C35 | H26 | 117.0° | 121.0° |
| N5 | C34 | C36 | H26 | 121.7° | 121.5° |
| N5 | C34 | C35 | O10 | 24.6° | 119.0° |
| N5 | C34 | C36 | C37 | 68.2° | 144.4° |
| N5 | C34 | C36 | C41 | 114.0° | 36.0° |
| N5 | C34 | C35 | N6 | 154.7° | 60.4° |
| H25 | N5 | C34 | C35 | 50.5° | 82.5° |
| H25 | N5 | C34 | C36 | 71.3° | 35.5° |
| H25 | N5 | C34 | H26 | 167.1° | 156.5° |
| C35 | C34 | C36 | H26 | 116.3° | 118.9° |
| C34 | C35 | O10 | N6 | 179.3° | 179.5° |
| C35 | C34 | C36 | C37 | 53.9° | 96.0° |
| C35 | C34 | C36 | C41 | 123.9° | 83.6° |
| C34 | C35 | N6 | C42 | 5.7° | 132.1° |
| C34 | C35 | N6 | H31 | 174.4° | 47.8° |
| C35 | C34 | N5 | C27 | 129.4° | 98.0° |
| C36 | C34 | C35 | O10 | 101.8° | 120.3° |
| C34 | C36 | C37 | C41 | 177.9° | 179.6° |
| C34 | C36 | C37 | C38 | 178.1° | 179.2° |
| C34 | C36 | C37 | H27 | 1.8° | 0.7° |
| C34 | C36 | C41 | C40 | 177.7° | 178.0° |
| C34 | C36 | C41 | H30 | 2.4° | 3.3° |
| C36 | C34 | N5 | C27 | 108.7° | 144.1° |
| C36 | C34 | C35 | N6 | 78.9° | 60.2° |
| H26 | C34 | C35 | O10 | 141.7° | 2.0° |
| H26 | C34 | C36 | C37 | 170.2° | 22.9° |
| H26 | C34 | C36 | C41 | 7.7° | 157.5° |
| H26 | C34 | N5 | C27 | 12.8° | 23.1° |
| H26 | C34 | C35 | N6 | 37.7° | 178.5° |
| O10 | C35 | N6 | C42 | 173.7° | 48.4° |
| O10 | C35 | N6 | H31 | 6.3° | 131.7° |
| C36 | C37 | C38 | H27 | 180.0° | 179.9° |
| C36 | C37 | C38 | C39 | 0.2° | 0.6° |
| C36 | C37 | C38 | H28 | 179.8° | 179.9° |
| C37 | C36 | C41 | C40 | 0.2° | 1.6° |
| C37 | C36 | C41 | H30 | 179.8° | 177.1° |
| C41 | C36 | C37 | C38 | 0.3° | 0.4° |
| C41 | C36 | C37 | H27 | 179.7° | 179.7° |
| C36 | C41 | C40 | C39 | 0.8° | 1.8° |
| C36 | C41 | C40 | H30 | 180.0° | 178.7° |
| C36 | C41 | C40 | C52 | 159.4° | 178.9° |
| C37 | C38 | C39 | H28 | 180.0° | 179.5° |
| C37 | C38 | C39 | O11 | 179.7° | 179.7° |
| C37 | C38 | C39 | C40 | 0.4° | 0.4° |
| H27 | C37 | C38 | C39 | 179.8° | 179.3° |
| H27 | C37 | C38 | H28 | 0.2° | 0.2° |
| C38 | C39 | O11 | C40 | 179.9° | 180.0° |
| C38 | C39 | O11 | H29 | 180.0° | 90.0° |
| C38 | C39 | C40 | C41 | 0.8° | 0.8° |
| C38 | C39 | C40 | C52 | 154.6° | 180.0° |
| H28 | C38 | C39 | O11 | 0.3° | 0.2° |
| H28 | C38 | C39 | C40 | 179.6° | 179.9° |
| O11 | C39 | C40 | C41 | 179.2° | 179.2° |
| O11 | C39 | C40 | C52 | 25.4° | 0.1° |
| C40 | C39 | O11 | H29 | 0.1° | 90.0° |
| C39 | C40 | C41 | C52 | 160.2° | 179.3° |
| C39 | C40 | C41 | H30 | 179.2° | 176.9° |
| C39 | C40 | C52 | C51 | 99.5° | 70.7° |
| C39 | C40 | C52 | C56 | 82.1° | 107.8° |
| C41 | C40 | C52 | C51 | 103.1° | 108.6° |
| C41 | C40 | C52 | C56 | 75.3° | 73.0° |
| H30 | C41 | C40 | C52 | 20.6° | 2.4° |
| N6 | C42 | C49 | C46 | 51.1° | 22.0° |
| N6 | C42 | C50 | O13 | 41.2° | 172.5° |
| N6 | C42 | C50 | C49 | 126.5° | 123.0° |
| N6 | C42 | C50 | H32 | 114.9° | 121.1° |
| N6 | C42 | C49 | H32 | 116.0° | 118.9° |
| N6 | C42 | C49 | O14 | 69.3° | 97.6° |
| C42 | N6 | H31 | C35 | 180.0° | 179.9° |
| N6 | C42 | C49 | H36 | 167.6° | 140.7° |
| N6 | C42 | C50 | N7 | 137.9° | 7.5° |
| O12 | C45 | C43 | C44 | 178.1° | 179.6° |
| O12 | C45 | C43 | C47 | 178.4° | 176.6° |
| O12 | C45 | C44 | C48 | 178.0° | 176.9° |
| O12 | C45 | C44 | CL2 | 1.9° | 2.1° |
| O12 | C45 | C43 | H33 | 1.6° | 3.2° |
| C45 | C43 | C47 | H33 | 180.0° | 179.8° |
| C45 | C43 | C47 | C46 | 0.2° | 1.5° |
| C43 | C45 | C44 | C48 | 0.1° | 3.5° |
| C43 | C45 | C44 | CL2 | 180.0° | 177.5° |
| C45 | C43 | C47 | H34 | 179.8° | 178.0° |
| C43 | C45 | O12 | C32 | 97.8° | 42.6° |
| C44 | C45 | C43 | C47 | 0.3° | 3.8° |
| C45 | C44 | C48 | C46 | 0.9° | 0.9° |
| C45 | C44 | C48 | CL2 | 180.0° | 179.1° |
| C44 | C45 | C43 | H33 | 179.7° | 176.4° |
| C45 | C44 | C48 | H35 | 179.1° | 179.0° |
| C44 | C45 | O12 | C32 | 80.3° | 137.8° |
| C43 | C47 | C46 | H34 | 180.0° | 179.5° |
| C43 | C47 | C46 | C48 | 1.0° | 1.1° |
| C43 | C47 | C46 | C49 | 177.5° | 179.0° |
| C47 | C46 | C48 | C49 | 176.5° | 179.9° |
| C47 | C46 | C48 | C44 | 1.4° | 1.4° |
| C47 | C46 | C49 | C42 | 83.7° | 108.7° |
| C47 | C46 | C49 | O14 | 37.4° | 11.0° |
| C46 | C47 | C43 | H33 | 179.8° | 178.7° |
| C47 | C46 | C48 | H35 | 178.6° | 178.7° |
| C47 | C46 | C49 | H36 | 160.5° | 132.6° |
| C46 | C48 | C44 | H35 | 180.0° | 179.9° |
| C46 | C48 | C44 | CL2 | 179.2° | 180.0° |
| C48 | C46 | C49 | C42 | 92.9° | 71.4° |
| C48 | C46 | C49 | O14 | 146.0° | 169.0° |
| C48 | C46 | C47 | H34 | 179.0° | 179.4° |
| C48 | C46 | C49 | H36 | 22.9° | 47.3° |
| C49 | C46 | C48 | C44 | 177.9° | 178.6° |
| C46 | C49 | C42 | C50 | 176.2° | 146.2° |
| C46 | C49 | C42 | O14 | 120.4° | 119.6° |
| C46 | C49 | C42 | H36 | 116.5° | 118.7° |
| C46 | C49 | O14 | H36 | 122.7° | 121.7° |
| C46 | C49 | C42 | H32 | 64.9° | 96.9° |
| C49 | C46 | C47 | H34 | 2.5° | 0.5° |
| C49 | C46 | C48 | H35 | 2.1° | 1.2° |
| C46 | C49 | O14 | C59 | 101.6° | 93.4° |
| CL2 | C44 | C48 | H35 | 0.9° | 0.1° |
| O13 | C50 | C42 | N7 | 179.1° | 180.0° |
| O13 | C50 | C42 | C49 | 85.3° | 64.5° |
| O13 | C50 | C42 | H32 | 156.1° | 51.4° |
| O13 | C50 | N7 | C57 | 15.9° | 12.5° |
| O13 | C50 | N7 | H37 | 164.0° | 165.8° |
| C50 | C42 | C49 | H32 | 118.9° | 116.9° |
| C50 | C42 | C49 | O14 | 55.9° | 26.6° |
| C50 | C42 | N6 | H31 | 76.1° | 67.3° |
| C50 | C42 | C49 | H36 | 67.3° | 95.1° |
| C42 | C50 | N7 | C57 | 163.1° | 167.6° |
| C42 | C50 | N7 | H37 | 16.9° | 14.2° |
| C50 | C42 | N6 | C35 | 103.9° | 112.6° |
| C42 | C49 | O14 | H36 | 122.2° | 121.7° |
| C49 | C42 | N6 | H31 | 53.7° | 56.0° |
| C49 | C42 | N6 | C35 | 126.3° | 124.1° |
| C49 | C42 | C50 | N7 | 95.6° | 115.4° |
| C42 | C49 | O14 | C59 | 143.3° | 150.0° |
| O14 | C49 | C42 | H32 | 174.7° | 143.5° |
| C49 | O14 | C59 | C60 | 118.8° | 175.0° |
| C49 | O14 | C59 | O21 | 81.3° | 65.0° |
| C49 | O14 | C59 | H43 | 18.8° | 55.0° |
| H31 | N6 | C42 | H32 | 169.2° | 172.8° |
| H32 | C42 | C49 | H36 | 51.6° | 21.8° |
| H32 | C42 | N6 | C35 | 10.8° | 7.4° |
| H32 | C42 | C50 | N7 | 23.0° | 128.6° |
| H33 | C43 | C47 | H34 | 0.2° | 1.8° |
| H36 | C49 | O14 | C59 | 21.0° | 28.3° |
| N7 | C57 | C56 | C52 | 75.5° | 57.5° |
| N7 | C57 | C56 | C55 | 103.0° | 124.3° |
| N7 | C57 | C56 | C58 | 123.4° | 123.2° |
| N7 | C57 | C56 | H38 | 116.0° | 120.9° |
| N7 | C57 | C58 | H38 | 119.5° | 117.3° |
| N7 | C57 | C58 | O17 | 26.3° | 20.0° |
| N7 | C57 | C58 | O18 | 153.0° | 160.0° |
| C57 | N7 | H37 | C50 | 180.0° | 178.3° |
| O15 | C51 | C52 | C53 | 179.8° | 179.0° |
| O15 | C51 | C52 | C56 | 179.7° | 177.2° |
| O15 | C51 | C53 | C54 | 179.9° | 180.0° |
| O15 | C51 | C53 | H39 | 0.1° | 0.1° |
| C51 | O15 | C73 | C74 | 174.1° | 170.0° |
| C51 | O15 | C73 | O31 | 42.3° | 70.0° |
| C51 | O15 | C73 | H69 | 75.1° | 49.9° |
| O15 | C51 | C52 | C40 | 1.7° | 1.2° |
| C51 | C52 | C56 | C40 | 178.3° | 178.4° |
| C52 | C51 | C53 | C54 | 0.1° | 1.0° |
| C51 | C52 | C56 | C55 | 1.0° | 4.3° |
| C51 | C52 | C56 | C57 | 179.5° | 173.9° |
| C52 | C51 | C53 | H39 | 179.9° | 179.1° |
| C52 | C51 | O15 | C73 | 143.9° | 180.0° |
| C53 | C51 | C52 | C56 | 0.5° | 3.7° |
| C51 | C53 | C54 | H39 | 180.0° | 179.9° |
| C51 | C53 | C54 | O16 | 179.9° | 179.1° |
| C51 | C53 | C54 | C55 | 0.0° | 1.2° |
| C53 | C51 | C52 | C40 | 178.1° | 177.8° |
| C53 | C51 | O15 | C73 | 36.3° | 0.9° |
| C52 | C56 | C55 | C54 | 1.0° | 2.2° |
| C52 | C56 | C55 | C57 | 178.5° | 178.3° |
| C52 | C56 | C57 | C58 | 161.1° | 65.7° |
| C52 | C56 | C57 | H38 | 40.5° | 178.4° |
| C52 | C56 | C55 | H41 | 179.1° | 177.3° |
| C53 | C54 | O16 | C55 | 179.9° | 179.7° |
| C53 | C54 | C55 | C56 | 0.5° | 0.6° |
| C53 | C54 | O16 | H40 | 180.0° | 90.0° |
| C53 | C54 | C55 | H41 | 179.5° | 179.9° |
| O16 | C54 | C55 | C56 | 179.6° | 179.7° |
| O16 | C54 | C53 | H39 | 0.1° | 1.0° |
| O16 | C54 | C55 | H41 | 0.4° | 0.2° |
| C54 | C55 | C56 | H41 | 180.0° | 179.5° |
| C54 | C55 | C56 | C57 | 179.5° | 176.1° |
| C55 | C54 | C53 | H39 | 180.0° | 178.7° |
| C55 | C54 | O16 | H40 | 0.1° | 89.7° |
| C55 | C56 | C57 | C58 | 20.4° | 112.5° |
| C55 | C56 | C57 | H38 | 141.0° | 3.4° |
| C55 | C56 | C52 | C40 | 177.3° | 177.3° |
| C56 | C57 | C58 | H38 | 120.7° | 115.9° |
| C56 | C57 | C58 | O17 | 93.5° | 106.8° |
| C56 | C57 | C58 | O18 | 87.2° | 73.2° |
| C56 | C57 | N7 | H37 | 27.5° | 4.3° |
| C57 | C56 | C55 | H41 | 0.5° | 4.4° |
| C57 | C56 | C52 | C40 | 1.2° | 4.5° |
| C56 | C57 | N7 | C50 | 152.5° | 177.5° |
| C57 | C58 | O17 | O18 | 179.3° | 180.0° |
| C58 | C57 | N7 | H37 | 97.7° | 126.5° |
| C57 | C58 | O18 | H42 | 179.3° | 180.0° |
| C58 | C57 | N7 | C50 | 82.3° | 55.3° |
| O17 | C58 | C57 | H38 | 145.8° | 137.3° |
| O17 | C58 | O18 | H42 | 0.0° | 0.0° |
| O18 | C58 | C57 | H38 | 33.5° | 42.7° |
| H37 | N7 | C57 | H38 | 143.2° | 116.5° |
| H38 | C57 | N7 | C50 | 36.8° | 61.8° |
| C60 | C59 | O21 | H43 | 97.8° | 120.0° |
| C60 | C59 | O21 | O14 | 162.1° | 120.0° |
| C60 | C59 | H43 | O14 | 124.5° | 120.0° |
| C59 | C60 | C61 | N8 | 122.8° | 119.9° |
| C59 | C60 | C61 | H44 | 119.2° | 119.9° |
| C59 | C60 | N8 | H44 | 118.4° | 120.2° |
| C59 | C60 | C61 | C62 | 46.0° | 57.0° |
| C59 | C60 | C61 | O19 | 171.9° | 176.8° |
| C59 | C60 | C61 | H45 | 70.7° | 62.8° |
| C60 | C59 | O21 | C63 | 59.1° | 61.2° |
| C59 | C60 | N8 | C65 | 121.7° | 85.0° |
| C59 | C60 | N8 | H53 | 58.3° | 95.0° |
| O21 | C59 | H43 | O14 | 123.4° | 120.0° |
| O21 | C59 | C60 | C61 | 47.9° | 57.6° |
| O21 | C59 | C60 | N8 | 169.7° | 177.5° |
| O21 | C59 | C60 | H44 | 71.3° | 62.3° |
| C59 | O21 | C63 | C62 | 66.9° | 61.1° |
| C59 | O21 | C63 | C64 | 166.1° | 178.9° |
| C59 | O21 | C63 | H47 | 48.8° | 58.8° |
| H43 | C59 | C60 | C61 | 50.2° | 62.4° |
| H43 | C59 | C60 | N8 | 71.6° | 57.5° |
| H43 | C59 | C60 | H44 | 169.4° | 177.7° |
| H43 | C59 | O21 | C63 | 38.6° | 58.8° |
| C61 | C60 | N8 | H44 | 117.3° | 120.1° |
| C60 | C61 | C62 | O19 | 122.9° | 119.9° |
| C60 | C61 | C62 | H45 | 116.8° | 119.9° |
| C60 | C61 | O19 | H45 | 116.5° | 120.3° |
| C60 | C61 | C62 | C63 | 52.4° | 57.0° |
| C60 | C61 | C62 | O20 | 173.6° | 176.9° |
| C60 | C61 | C62 | H46 | 64.9° | 63.0° |
| C61 | C60 | N8 | C65 | 114.0° | 155.3° |
| C61 | C60 | N8 | H53 | 66.0° | 24.7° |
| C60 | C61 | O19 | H54 | 180.0° | 180.0° |
| C61 | C60 | C59 | O14 | 150.3° | 177.6° |
| N8 | C60 | C61 | C62 | 168.8° | 176.9° |
| N8 | C60 | C61 | O19 | 65.3° | 63.2° |
| N8 | C60 | C61 | H45 | 52.1° | 57.1° |
| C60 | N8 | C65 | C66 | 179.6° | 180.0° |
| C60 | N8 | C65 | H53 | 180.0° | 180.0° |
| C60 | N8 | C65 | O23 | 0.4° | 0.0° |
| N8 | C60 | C59 | O14 | 28.5° | 62.5° |
| H44 | C60 | C61 | C62 | 73.2° | 62.9° |
| H44 | C60 | C61 | O19 | 52.7° | 56.9° |
| H44 | C60 | C61 | H45 | 170.1° | 177.2° |
| H44 | C60 | N8 | C65 | 3.3° | 35.2° |
| H44 | C60 | N8 | H53 | 176.7° | 144.8° |
| H44 | C60 | C59 | O14 | 90.5° | 57.7° |
| C62 | C61 | O19 | H45 | 119.5° | 120.1° |
| C61 | C62 | C63 | O20 | 122.9° | 119.9° |
| C61 | C62 | C63 | H46 | 117.3° | 119.9° |
| C61 | C62 | O20 | H46 | 120.6° | 120.2° |
| C61 | C62 | C63 | C64 | 172.8° | 177.6° |
| C61 | C62 | C63 | O21 | 62.1° | 57.6° |
| C61 | C62 | C63 | H47 | 54.6° | 62.4° |
| C62 | C61 | O19 | H54 | 56.0° | 60.4° |
| C61 | C62 | O20 | H55 | 180.0° | 180.0° |
| O19 | C61 | C62 | C63 | 175.3° | 176.9° |
| O19 | C61 | C62 | O20 | 63.5° | 63.2° |
| O19 | C61 | C62 | H46 | 58.0° | 56.9° |
| H45 | C61 | C62 | C63 | 64.4° | 62.9° |
| H45 | C61 | C62 | O20 | 56.8° | 57.0° |
| H45 | C61 | C62 | H46 | 178.3° | 177.1° |
| H45 | C61 | O19 | H54 | 63.5° | 59.7° |
| C63 | C62 | O20 | H46 | 118.9° | 120.1° |
| C62 | C63 | C64 | O21 | 123.7° | 119.9° |
| C62 | C63 | C64 | H47 | 118.2° | 120.0° |
| C62 | C63 | O21 | H47 | 115.8° | 120.0° |
| C62 | C63 | C64 | O22 | 64.3° | 175.0° |
| C62 | C63 | C64 | H48 | 175.3° | 55.0° |
| C62 | C63 | C64 | H49 | 56.1° | 65.0° |
| C63 | C62 | O20 | H55 | 59.4° | 60.4° |
| O20 | C62 | C63 | C64 | 49.9° | 62.5° |
| O20 | C62 | C63 | O21 | 175.1° | 177.5° |
| O20 | C62 | C63 | H47 | 68.3° | 57.6° |
| H46 | C62 | C63 | C64 | 70.0° | 57.6° |
| H46 | C62 | C63 | O21 | 55.2° | 62.3° |
| H46 | C62 | C63 | H47 | 171.8° | 177.7° |
| H46 | C62 | O20 | H55 | 59.5° | 59.8° |
| C64 | C63 | O21 | H47 | 117.3° | 120.1° |
| C63 | C64 | O22 | H48 | 120.4° | 120.0° |
| C63 | C64 | O22 | H49 | 120.4° | 120.0° |
| C63 | C64 | H48 | H49 | 118.8° | 120.0° |
| C63 | C64 | O22 | H56 | 180.0° | 180.0° |
| O21 | C63 | C64 | O22 | 59.4° | 65.1° |
| O21 | C63 | C64 | H48 | 61.0° | 174.9° |
| O21 | C63 | C64 | H49 | 179.8° | 54.9° |
| C63 | O21 | C59 | O14 | 138.8° | 178.8° |
| H47 | C63 | C64 | O22 | 177.5° | 55.0° |
| H47 | C63 | C64 | H48 | 57.1° | 65.0° |
| H47 | C63 | C64 | H49 | 62.1° | 175.0° |
| O22 | C64 | H48 | H49 | 118.9° | 120.0° |
| H48 | C64 | O22 | H56 | 59.6° | 60.0° |
| H49 | C64 | O22 | H56 | 59.7° | 60.0° |
| C66 | C65 | N8 | O23 | 180.0° | 180.0° |
| C65 | C66 | H50 | H51 | 120.1° | 120.0° |
| C65 | C66 | H50 | H52 | 120.0° | 120.0° |
| C65 | C66 | H51 | H52 | 120.0° | 120.0° |
| C66 | C65 | N8 | H53 | 0.4° | 0.1° |
| N8 | C65 | C66 | H50 | 179.9° | 90.0° |
| N8 | C65 | C66 | H51 | 60.0° | 150.1° |
| N8 | C65 | C66 | H52 | 60.0° | 30.0° |
| O23 | C65 | C66 | H50 | 0.0° | 90.0° |
| O23 | C65 | C66 | H51 | 120.0° | 30.0° |
| O23 | C65 | C66 | H52 | 120.0° | 150.0° |
| O23 | C65 | N8 | H53 | 179.6° | 180.0° |
| H50 | C66 | H51 | H52 | 120.0° | 119.9° |
| C68 | C67 | O26 | H57 | 116.6° | 119.8° |
| C68 | C67 | O26 | O9 | 123.9° | 120.1° |
| C68 | C67 | H57 | O9 | 116.6° | 120.1° |
| C67 | C68 | C69 | N9 | 119.4° | 120.0° |
| C67 | C68 | C69 | H58 | 119.5° | 119.9° |
| C67 | C68 | N9 | H58 | 118.1° | 120.1° |
| C67 | C68 | C69 | C70 | 49.0° | 56.9° |
| C67 | C68 | C69 | O24 | 167.6° | 176.8° |
| C67 | C68 | C69 | H59 | 71.4° | 62.9° |
| C68 | C67 | O26 | C71 | 57.8° | 61.1° |
| C67 | C68 | N9 | H64 | 180.0° | 59.9° |
| C67 | C68 | N9 | H65 | 60.0° | 176.1° |
| O26 | C67 | H57 | O9 | 124.0° | 120.1° |
| O26 | C67 | C68 | C69 | 48.6° | 57.5° |
| O26 | C67 | C68 | N9 | 170.5° | 177.5° |
| O26 | C67 | C68 | H58 | 70.8° | 62.4° |
| C67 | O26 | C71 | C70 | 62.1° | 61.2° |
| C67 | O26 | C71 | C72 | 179.6° | 178.9° |
| C67 | O26 | C71 | H61 | 59.3° | 58.9° |
| H57 | C67 | C68 | C69 | 68.6° | 62.4° |
| H57 | C67 | C68 | N9 | 53.3° | 57.6° |
| H57 | C67 | C68 | H58 | 172.0° | 177.7° |
| H57 | C67 | O26 | C71 | 58.7° | 58.8° |
| C69 | C68 | N9 | H58 | 120.5° | 120.1° |
| C68 | C69 | C70 | O24 | 120.7° | 119.9° |
| C68 | C69 | C70 | H59 | 120.4° | 119.8° |
| C68 | C69 | O24 | H59 | 120.1° | 120.3° |
| C68 | C69 | C70 | C71 | 54.1° | 57.0° |
| C68 | C69 | C70 | O25 | 175.8° | 176.9° |
| C68 | C69 | C70 | H60 | 63.8° | 63.0° |
| C69 | C68 | N9 | H64 | 58.7° | 179.7° |
| C69 | C68 | N9 | H65 | 61.4° | 56.3° |
| C68 | C69 | O24 | H66 | 180.0° | 180.0° |
| C69 | C68 | C67 | O9 | 175.7° | 177.6° |
| N9 | C68 | C69 | C70 | 168.4° | 176.9° |
| N9 | C68 | C69 | O24 | 73.1° | 63.2° |
| N9 | C68 | C69 | H59 | 48.0° | 57.1° |
| C68 | N9 | H64 | H65 | 120.0° | 124.0° |
| N9 | C68 | C67 | O9 | 62.4° | 62.5° |
| H58 | C68 | C69 | C70 | 70.5° | 63.0° |
| H58 | C68 | C69 | O24 | 48.1° | 56.9° |
| H58 | C68 | C69 | H59 | 169.1° | 177.2° |
| H58 | C68 | N9 | H64 | 61.8° | 60.2° |
| H58 | C68 | N9 | H65 | 178.1° | 63.8° |
| H58 | C68 | C67 | O9 | 56.3° | 57.7° |
| C70 | C69 | O24 | H59 | 117.9° | 120.2° |
| C69 | C70 | C71 | O25 | 123.0° | 119.9° |
| C69 | C70 | C71 | H60 | 117.8° | 119.9° |
| C69 | C70 | O25 | H60 | 119.6° | 120.2° |
| C69 | C70 | C71 | C72 | 174.8° | 177.6° |
| C69 | C70 | C71 | O26 | 57.8° | 57.6° |
| C69 | C70 | C71 | H61 | 64.3° | 62.4° |
| C70 | C69 | O24 | H66 | 58.0° | 60.5° |
| C69 | C70 | O25 | H67 | 180.0° | 180.0° |
| O24 | C69 | C70 | C71 | 174.7° | 176.9° |
| O24 | C69 | C70 | O25 | 63.5° | 63.2° |
| O24 | C69 | C70 | H60 | 56.8° | 56.9° |
| H59 | C69 | C70 | C71 | 66.3° | 62.9° |
| H59 | C69 | C70 | O25 | 55.4° | 57.0° |
| H59 | C69 | C70 | H60 | 175.8° | 177.2° |
| H59 | C69 | O24 | H66 | 59.9° | 59.7° |
| C71 | C70 | O25 | H60 | 118.5° | 120.2° |
| C70 | C71 | C72 | O26 | 117.2° | 119.9° |
| C70 | C71 | C72 | H61 | 120.9° | 120.1° |
| C70 | C71 | O26 | H61 | 121.4° | 120.0° |
| C70 | C71 | C72 | O27 | 61.6° | 175.0° |
| C70 | C71 | C72 | H62 | 178.4° | 55.1° |
| C70 | C71 | C72 | H63 | 58.5° | 65.0° |
| C71 | C70 | O25 | H67 | 58.1° | 60.3° |
| O25 | C70 | C71 | C72 | 62.2° | 62.5° |
| O25 | C70 | C71 | O26 | 179.2° | 177.5° |
| O25 | C70 | C71 | H61 | 58.6° | 57.5° |
| H60 | C70 | C71 | C72 | 57.0° | 57.6° |
| H60 | C70 | C71 | O26 | 60.0° | 62.3° |
| H60 | C70 | C71 | H61 | 177.9° | 177.7° |
| H60 | C70 | O25 | H67 | 60.4° | 59.9° |
| C72 | C71 | O26 | H61 | 121.1° | 120.0° |
| C71 | C72 | O27 | H62 | 120.1° | 120.0° |
| C71 | C72 | O27 | H63 | 120.0° | 120.0° |
| C71 | C72 | H62 | H63 | 119.8° | 120.0° |
| C71 | C72 | O27 | H68 | 180.0° | 180.0° |
| O26 | C71 | C72 | O27 | 55.6° | 65.0° |
| O26 | C71 | C72 | H62 | 64.4° | 175.0° |
| O26 | C71 | C72 | H63 | 175.7° | 54.9° |
| C71 | O26 | C67 | O9 | 178.3° | 178.8° |
| H61 | C71 | C72 | O27 | 177.5° | 55.0° |
| H61 | C71 | C72 | H62 | 57.5° | 65.0° |
| H61 | C71 | C72 | H63 | 62.4° | 174.9° |
| O27 | C72 | H62 | H63 | 119.8° | 120.0° |
| H62 | C72 | O27 | H68 | 60.0° | 60.0° |
| H63 | C72 | O27 | H68 | 59.9° | 60.0° |
| C74 | C73 | O31 | H69 | 110.6° | 120.1° |
| C74 | C73 | O31 | O15 | 132.1° | 120.0° |
| C74 | C73 | H69 | O15 | 116.1° | 120.0° |
| C73 | C74 | C75 | O28 | 122.0° | 119.9° |
| C73 | C74 | C75 | H70 | 117.9° | 119.8° |
| C73 | C74 | O28 | H70 | 118.6° | 120.1° |
| C73 | C74 | C75 | C76 | 47.7° | 57.0° |
| C73 | C74 | C75 | O29 | 170.9° | 176.8° |
| C73 | C74 | C75 | H71 | 70.6° | 62.9° |
| C74 | C73 | O31 | C77 | 63.6° | 61.1° |
| C73 | C74 | O28 | H76 | 180.0° | 60.0° |
| O31 | C73 | H69 | O15 | 128.5° | 120.0° |
| O31 | C73 | C74 | C75 | 54.7° | 57.6° |
| O31 | C73 | C74 | O28 | 67.8° | 62.3° |
| O31 | C73 | C74 | H70 | 172.6° | 177.5° |
| C73 | O31 | C77 | C76 | 61.4° | 61.1° |
| C73 | O31 | C77 | C78 | 174.8° | 178.9° |
| C73 | O31 | C77 | H73 | 57.0° | 58.9° |
| H69 | C73 | C74 | C75 | 166.0° | 177.6° |
| H69 | C73 | C74 | O28 | 43.5° | 57.7° |
| H69 | C73 | C74 | H70 | 76.1° | 62.4° |
| H69 | C73 | O31 | C77 | 174.2° | 178.8° |
| C75 | C74 | O28 | H70 | 119.1° | 120.2° |
| C74 | C75 | C76 | O29 | 123.0° | 119.8° |
| C74 | C75 | C76 | H71 | 118.3° | 119.9° |
| C74 | C75 | O29 | H71 | 117.5° | 120.3° |
| C74 | C75 | C76 | C77 | 46.0° | 57.0° |
| C74 | C75 | C76 | O30 | 167.9° | 176.9° |
| C74 | C75 | C76 | H72 | 72.7° | 62.9° |
| C75 | C74 | O28 | H76 | 57.7° | 179.7° |
| C74 | C75 | O29 | H77 | 180.0° | 60.0° |
| C75 | C74 | C73 | O15 | 82.6° | 62.3° |
| O28 | C74 | C75 | C76 | 74.3° | 62.9° |
| O28 | C74 | C75 | O29 | 48.9° | 56.9° |
| O28 | C74 | C75 | H71 | 167.4° | 177.2° |
| O28 | C74 | C73 | O15 | 154.9° | 177.7° |
| H70 | C74 | C75 | C76 | 165.6° | 176.9° |
| H70 | C74 | C75 | O29 | 71.1° | 63.3° |
| H70 | C74 | C75 | H71 | 47.4° | 57.0° |
| H70 | C74 | O28 | H76 | 61.4° | 60.1° |
| H70 | C74 | C73 | O15 | 35.3° | 57.6° |
| C76 | C75 | O29 | H71 | 117.7° | 120.2° |
| C75 | C76 | C77 | O30 | 121.3° | 119.9° |
| C75 | C76 | C77 | H72 | 118.7° | 119.9° |
| C75 | C76 | O30 | H72 | 118.4° | 120.1° |
| C75 | C76 | C77 | C78 | 173.1° | 177.6° |
| C75 | C76 | C77 | O31 | 50.9° | 57.6° |
| C75 | C76 | C77 | H73 | 68.4° | 62.4° |
| C76 | C75 | O29 | H77 | 55.2° | 179.5° |
| C75 | C76 | O30 | H78 | 180.0° | 59.9° |
| O29 | C75 | C76 | C77 | 169.1° | 176.9° |
| O29 | C75 | C76 | O30 | 69.1° | 63.2° |
| O29 | C75 | C76 | H72 | 50.3° | 57.0° |
| H71 | C75 | C76 | C77 | 72.2° | 62.9° |
| H71 | C75 | C76 | O30 | 49.6° | 57.0° |
| H71 | C75 | C76 | H72 | 169.0° | 177.2° |
| H71 | C75 | O29 | H77 | 62.5° | 60.3° |
| C77 | C76 | O30 | H72 | 118.9° | 120.2° |
| C76 | C77 | C78 | O31 | 122.9° | 120.0° |
| C76 | C77 | C78 | H73 | 118.5° | 120.1° |
| C76 | C77 | O31 | H73 | 118.4° | 120.0° |
| C76 | C77 | C78 | O32 | 163.8° | 175.0° |
| C76 | C77 | C78 | H74 | 43.8° | 55.0° |
| C76 | C77 | C78 | H75 | 76.3° | 64.9° |
| C77 | C76 | O30 | H78 | 57.4° | 179.6° |
| O30 | C76 | C77 | C78 | 65.6° | 62.5° |
| O30 | C76 | C77 | O31 | 172.2° | 177.5° |
| O30 | C76 | C77 | H73 | 52.9° | 57.5° |
| H72 | C76 | C77 | C78 | 54.4° | 57.7° |
| H72 | C76 | C77 | O31 | 67.9° | 62.3° |
| H72 | C76 | C77 | H73 | 172.9° | 177.7° |
| H72 | C76 | O30 | H78 | 61.6° | 60.2° |
| C78 | C77 | O31 | H73 | 117.8° | 120.0° |
| C77 | C78 | O32 | H74 | 120.0° | 120.0° |
| C77 | C78 | O32 | H75 | 120.0° | 120.0° |
| C77 | C78 | H74 | H75 | 120.1° | 119.9° |
| C77 | C78 | O32 | H79 | 180.0° | 180.0° |
| O31 | C77 | C78 | O32 | 73.4° | 65.0° |
| O31 | C77 | C78 | H74 | 166.6° | 174.9° |
| O31 | C77 | C78 | H75 | 46.6° | 55.0° |
| C77 | O31 | C73 | O15 | 68.4° | 58.9° |
| H73 | C77 | C78 | O32 | 45.3° | 55.0° |
| H73 | C77 | C78 | H74 | 74.7° | 65.1° |
| H73 | C77 | C78 | H75 | 165.3° | 175.0° |
| O32 | C78 | H74 | H75 | 120.0° | 120.0° |
| H74 | C78 | O32 | H79 | 60.0° | 59.9° |
| H75 | C78 | O32 | H79 | 60.0° | 60.0° |
