PRD_000842
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 | 1.51Å | 1.52Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | O1 | doub | 1.21Å | 1.24Å | |
| N2 | C3 | sing | 1.46Å | 1.46Å | |
| N2 | H5 | sing | 0.97Å | 1.00Å | |
| C3 | C4 | sing | 1.51Å | 1.52Å | |
| C3 | C5 | sing | 1.53Å | 1.53Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | O2 | doub | 1.21Å | 1.23Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | N3 | sing | 1.46Å | 1.46Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| N3 | C8 | sing | 1.37Å | 1.33Å | |
| N3 | H13 | sing | 0.97Å | 1.00Å | |
| C8 | N4 | sing | 1.33Å | 1.33Å | |
| C8 | N5 | doub | 1.33Å | 1.33Å | |
| N4 | H14 | sing | 0.97Å | 1.00Å | |
| N4 | H15 | sing | 0.97Å | 1.00Å | |
| N5 | H16 | sing | 0.97Å | 1.00Å | |
| N5 | H17 | sing | 0.97Å | 1.00Å | |
| N6 | C9 | sing | 1.46Å | 1.45Å | |
| N6 | H18 | sing | 0.97Å | 1.00Å | |
| C9 | C10 | sing | 1.52Å | 1.52Å | |
| C9 | C11 | sing | 1.53Å | 1.53Å | |
| C9 | H19 | sing | 1.09Å | 1.10Å | |
| C10 | O3 | doub | 1.22Å | 1.24Å | |
| C11 | S1 | sing | 1.81Å | 1.81Å | |
| C11 | H20 | sing | 1.09Å | 1.10Å | |
| C11 | H21 | sing | 1.09Å | 1.10Å | |
| N7 | C12 | sing | 1.47Å | 1.47Å | |
| N7 | H22 | sing | 0.99Å | 1.00Å | |
| C12 | C13 | sing | 1.51Å | 1.52Å | |
| C12 | C14 | sing | 1.52Å | 1.54Å | |
| C12 | H23 | sing | 1.10Å | 1.10Å | |
| C13 | O4 | doub | 1.22Å | 1.24Å | |
| C14 | O5 | sing | 1.43Å | 1.43Å | |
| C14 | C15 | sing | 1.53Å | 1.52Å | |
| C14 | H24 | sing | 1.09Å | 1.10Å | |
| O5 | H25 | sing | 0.97Å | 0.95Å | |
| C15 | H26 | sing | 1.09Å | 1.10Å | |
| C15 | H27 | sing | 1.09Å | 1.10Å | |
| C15 | H28 | sing | 1.09Å | 1.10Å | |
| N8 | C16 | sing | 1.49Å | 1.46Å | |
| N8 | H29 | sing | 0.97Å | 1.00Å | |
| C16 | C17 | sing | 1.50Å | 1.53Å | |
| C16 | C18 | sing | 1.53Å | 1.54Å | |
| C16 | H30 | sing | 1.09Å | 1.10Å | |
| C17 | O6 | doub | 1.21Å | 1.24Å | |
| C18 | C19 | sing | 1.53Å | 1.51Å | |
| C18 | H31 | sing | 1.09Å | 1.10Å | |
| C18 | H32 | sing | 1.09Å | 1.10Å | |
| C19 | C20 | sing | 1.53Å | 1.52Å | |
| C19 | H33 | sing | 1.09Å | 1.10Å | |
| C19 | H34 | sing | 1.09Å | 1.10Å | |
| C20 | C21 | sing | 1.53Å | 1.52Å | |
| C20 | H35 | sing | 1.09Å | 1.10Å | |
| C20 | H36 | sing | 1.09Å | 1.10Å | |
| C21 | N9 | sing | 1.47Å | 1.49Å | |
| C21 | H37 | sing | 1.09Å | 1.10Å | |
| C21 | H38 | sing | 1.09Å | 1.10Å | |
| N9 | H39 | sing | 1.01Å | 1.00Å | |
| N9 | H40 | sing | 1.01Å | 1.00Å | |
| N9 | H41 | sing | 1.01Å | 1.00Å | |
| N10 | C22 | sing | 1.48Å | 1.46Å | |
| N10 | H42 | sing | 0.97Å | 1.00Å | |
| C22 | C23 | sing | 1.49Å | 1.53Å | |
| C22 | C24 | sing | 1.53Å | 1.53Å | |
| C22 | H43 | sing | 1.09Å | 1.10Å | |
| C23 | O7 | doub | 1.22Å | 1.24Å | |
| C24 | O8 | sing | 1.43Å | 1.43Å | |
| C24 | H44 | sing | 1.09Å | 1.10Å | |
| C24 | H45 | sing | 1.09Å | 1.10Å | |
| O8 | H46 | sing | 0.97Å | 0.95Å | |
| N11 | C25 | sing | 1.48Å | 1.46Å | |
| N11 | H47 | sing | 0.97Å | 1.00Å | |
| C25 | C26 | sing | 1.50Å | 1.53Å | |
| C25 | C27 | sing | 1.53Å | 1.54Å | |
| C25 | H48 | sing | 1.09Å | 1.10Å | |
| C26 | O9 | doub | 1.22Å | 1.22Å | |
| C27 | C28 | sing | 1.53Å | 1.53Å | |
| C27 | C29 | sing | 1.53Å | 1.53Å | |
| C27 | H49 | sing | 1.09Å | 1.10Å | |
| C28 | C30 | sing | 1.53Å | 1.51Å | |
| C28 | H50 | sing | 1.09Å | 1.10Å | |
| C28 | H51 | sing | 1.09Å | 1.10Å | |
| C29 | H52 | sing | 1.09Å | 1.10Å | |
| C29 | H53 | sing | 1.09Å | 1.10Å | |
| C29 | H54 | sing | 1.09Å | 1.10Å | |
| C30 | H55 | sing | 1.09Å | 1.10Å | |
| C30 | H56 | sing | 1.09Å | 1.10Å | |
| C30 | H57 | sing | 1.09Å | 1.10Å | |
| O10 | C31 | doub | 1.21Å | 1.23Å | |
| C31 | C32 | sing | 1.51Å | 1.51Å | |
| C32 | C33 | sing | 1.53Å | 1.53Å | |
| C32 | N12 | sing | 1.46Å | 1.48Å | |
| N12 | C34 | sing | 1.35Å | 1.37Å | Aromatic |
| N12 | N13 | sing | 1.29Å | 1.40Å | Aromatic |
| C34 | C35 | doub | 1.35Å | 1.39Å | Aromatic |
| N13 | N14 | doub | 1.28Å | 1.29Å | Aromatic |
| N14 | C35 | sing | 1.34Å | 1.35Å | Aromatic |
| C35 | C36 | sing | 1.50Å | 1.52Å | |
| C36 | C37 | sing | 1.55Å | 1.52Å | |
| C36 | N15 | sing | 1.47Å | 1.47Å | |
| C37 | C38 | sing | 1.54Å | 1.52Å | |
| C38 | C39 | sing | 1.54Å | 1.53Å | |
| C39 | N15 | sing | 1.48Å | 1.46Å | |
| C32 | H58 | sing | 1.09Å | 1.10Å | |
| C33 | H59 | sing | 1.09Å | 1.10Å | |
| C33 | H60 | sing | 1.09Å | 1.10Å | |
| C33 | H61 | sing | 1.09Å | 1.10Å | |
| C34 | H62 | sing | 1.08Å | 1.08Å | |
| C36 | H63 | sing | 1.09Å | 1.10Å | |
| C37 | H64 | sing | 1.09Å | 1.10Å | |
| C37 | H65 | sing | 1.09Å | 1.10Å | |
| C38 | H66 | sing | 1.09Å | 1.10Å | |
| C38 | H67 | sing | 1.09Å | 1.10Å | |
| C39 | H68 | sing | 1.09Å | 1.10Å | |
| C39 | H69 | sing | 1.09Å | 1.10Å | |
| N16 | C40 | sing | 1.48Å | 1.45Å | |
| N16 | H70 | sing | 0.97Å | 1.00Å | |
| C40 | C41 | sing | 1.51Å | 1.53Å | |
| C40 | C42 | sing | 1.53Å | 1.54Å | |
| C40 | H71 | sing | 1.09Å | 1.10Å | |
| C41 | O11 | doub | 1.21Å | 1.24Å | |
| C42 | C43 | sing | 1.53Å | 1.54Å | |
| C42 | C44 | sing | 1.53Å | 1.52Å | |
| C42 | H72 | sing | 1.09Å | 1.10Å | |
| C43 | C45 | sing | 1.53Å | 1.52Å | |
| C43 | H73 | sing | 1.09Å | 1.10Å | |
| C43 | H74 | sing | 1.09Å | 1.10Å | |
| C44 | H75 | sing | 1.09Å | 1.10Å | |
| C44 | H76 | sing | 1.09Å | 1.10Å | |
| C44 | H77 | sing | 1.09Å | 1.10Å | |
| C45 | H78 | sing | 1.09Å | 1.10Å | |
| C45 | H79 | sing | 1.09Å | 1.10Å | |
| C45 | H80 | sing | 1.09Å | 1.10Å | |
| N17 | C46 | sing | 1.48Å | 1.47Å | |
| N17 | H81 | sing | 0.97Å | 1.00Å | |
| C46 | C47 | sing | 1.51Å | 1.53Å | |
| C46 | C48 | sing | 1.53Å | 1.53Å | |
| C46 | H82 | sing | 1.09Å | 1.10Å | |
| C47 | O12 | doub | 1.21Å | 1.23Å | |
| C48 | S2 | sing | 1.81Å | 1.81Å | |
| C48 | H83 | sing | 1.09Å | 1.10Å | |
| C48 | H84 | sing | 1.09Å | 1.10Å | |
| N18 | C49 | sing | 1.47Å | 1.47Å | |
| N18 | H85 | sing | 0.97Å | 1.00Å | |
| C49 | C50 | sing | 1.51Å | 1.53Å | |
| C49 | C51 | sing | 1.53Å | 1.53Å | |
| C49 | H86 | sing | 1.09Å | 1.10Å | |
| C50 | O13 | doub | 1.21Å | 1.23Å | |
| C51 | C52 | sing | 1.51Å | 1.50Å | |
| C51 | H87 | sing | 1.09Å | 1.10Å | |
| C51 | H88 | sing | 1.09Å | 1.10Å | |
| C52 | C53 | doub | 1.38Å | 1.40Å | Aromatic |
| C52 | C54 | sing | 1.38Å | 1.39Å | Aromatic |
| C53 | C55 | sing | 1.38Å | 1.39Å | Aromatic |
| C53 | H89 | sing | 1.08Å | 1.08Å | |
| C54 | C56 | doub | 1.38Å | 1.39Å | Aromatic |
| C54 | H90 | sing | 1.08Å | 1.08Å | |
| C55 | C57 | doub | 1.38Å | 1.39Å | Aromatic |
| C55 | H91 | sing | 1.08Å | 1.08Å | |
| C56 | C57 | sing | 1.38Å | 1.39Å | Aromatic |
| C56 | H92 | sing | 1.08Å | 1.08Å | |
| C57 | H93 | sing | 1.08Å | 1.08Å | |
| N19 | C58 | sing | 1.47Å | 0.00Å | |
| N19 | C62 | sing | 1.47Å | 0.00Å | |
| C58 | C59 | sing | 1.51Å | 0.00Å | |
| C58 | C60 | sing | 1.54Å | 0.00Å | |
| C58 | H94 | sing | 1.09Å | 0.00Å | |
| C59 | O14 | doub | 1.21Å | 0.00Å | |
| C60 | C61 | sing | 1.55Å | 0.00Å | |
| C60 | H95 | sing | 1.09Å | 0.00Å | |
| C60 | H96 | sing | 1.09Å | 0.00Å | |
| C61 | C62 | sing | 1.55Å | 0.00Å | |
| C61 | H97 | sing | 1.09Å | 0.00Å | |
| C61 | H98 | sing | 1.09Å | 0.00Å | |
| C62 | H99 | sing | 1.09Å | 0.00Å | |
| C62 | H100 | sing | 1.09Å | 0.00Å | |
| N20 | C63 | sing | 1.47Å | 0.00Å | |
| N20 | H101 | sing | 0.97Å | 0.00Å | |
| C63 | C64 | sing | 1.51Å | 0.00Å | |
| C63 | C65 | sing | 1.53Å | 0.00Å | |
| C63 | H102 | sing | 1.09Å | 0.00Å | |
| C64 | O15 | doub | 1.21Å | 0.00Å | |
| C64 | O18 | sing | 1.34Å | 0.00Å | |
| C65 | C66 | sing | 1.51Å | 0.00Å | |
| C65 | H103 | sing | 1.09Å | 0.00Å | |
| C65 | H104 | sing | 1.09Å | 0.00Å | |
| C66 | O16 | doub | 1.21Å | 0.00Å | |
| C66 | O17 | sing | 1.34Å | 0.00Å | |
| O17 | H105 | sing | 0.97Å | 0.00Å | |
| O18 | H106 | sing | 0.97Å | 0.00Å | |
| C2 | N2 | sing | 1.35Å | 1.33Å | |
| C4 | N6 | sing | 1.35Å | 1.33Å | |
| C10 | N7 | sing | 1.35Å | 1.33Å | |
| S1 | S2 | sing | 2.05Å | 2.03Å | |
| C13 | N8 | sing | 1.35Å | 1.33Å | |
| C17 | N10 | sing | 1.36Å | 1.33Å | |
| C23 | N11 | sing | 1.36Å | 1.33Å | |
| C26 | N15 | sing | 1.34Å | 1.36Å | |
| C31 | N16 | sing | 1.36Å | 1.33Å | |
| C41 | N17 | sing | 1.36Å | 1.33Å | |
| C47 | N18 | sing | 1.35Å | 1.34Å | |
| C50 | N19 | sing | 1.35Å | 29.97Å | |
| C59 | N20 | sing | 1.35Å | 0.00Å |
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 | 112.9° | 109.5° |
| N1 | C1 | H3 | 108.6° | 109.4° |
| N1 | C1 | H4 | 108.6° | 109.5° |
| H1 | N1 | H2 | 109.5° | 111.0° |
| C2 | C1 | H3 | 108.6° | 109.5° |
| C2 | C1 | H4 | 108.6° | 109.5° |
| C1 | C2 | O1 | 120.6° | 120.0° |
| C1 | C2 | N2 | 115.8° | 120.0° |
| H3 | C1 | H4 | 109.5° | 109.4° |
| O1 | C2 | N2 | 123.6° | 120.0° |
| C3 | N2 | H5 | 118.8° | 120.0° |
| N2 | C3 | C4 | 110.1° | 109.5° |
| N2 | C3 | C5 | 111.2° | 109.5° |
| N2 | C3 | H6 | 109.4° | 109.5° |
| C3 | N2 | C2 | 122.4° | 120.0° |
| H5 | N2 | C2 | 118.8° | 120.0° |
| C4 | C3 | C5 | 108.9° | 109.5° |
| C4 | C3 | H6 | 108.6° | 109.4° |
| C3 | C4 | O2 | 120.8° | 120.0° |
| C3 | C4 | N6 | 115.8° | 120.0° |
| C5 | C3 | H6 | 108.5° | 109.5° |
| C3 | C5 | C6 | 113.8° | 109.5° |
| C3 | C5 | H7 | 108.4° | 109.5° |
| C3 | C5 | H8 | 108.4° | 109.5° |
| O2 | C4 | N6 | 123.4° | 120.0° |
| C6 | C5 | H7 | 108.4° | 109.5° |
| C6 | C5 | H8 | 108.4° | 109.5° |
| C5 | C6 | C7 | 111.8° | 109.5° |
| C5 | C6 | H9 | 108.9° | 109.5° |
| C5 | C6 | H10 | 108.9° | 109.5° |
| H7 | C5 | H8 | 109.5° | 109.4° |
| C7 | C6 | H9 | 108.9° | 109.5° |
| C7 | C6 | H10 | 108.9° | 109.5° |
| C6 | C7 | N3 | 111.8° | 109.5° |
| C6 | C7 | H11 | 108.9° | 109.4° |
| C6 | C7 | H12 | 108.9° | 109.5° |
| H9 | C6 | H10 | 109.5° | 109.4° |
| N3 | C7 | H11 | 108.9° | 109.5° |
| N3 | C7 | H12 | 108.9° | 109.5° |
| C7 | N3 | C8 | 123.9° | 120.0° |
| C7 | N3 | H13 | 118.1° | 120.0° |
| H11 | C7 | H12 | 109.4° | 109.5° |
| C8 | N3 | H13 | 118.0° | 119.9° |
| N3 | C8 | N4 | 120.0° | 120.0° |
| N3 | C8 | N5 | 120.2° | 120.0° |
| N4 | C8 | N5 | 119.8° | 120.0° |
| C8 | N4 | H14 | 120.0° | 120.0° |
| C8 | N4 | H15 | 120.0° | 120.0° |
| C8 | N5 | H16 | 120.0° | 120.0° |
| C8 | N5 | H17 | 120.0° | 120.1° |
| H14 | N4 | H15 | 120.0° | 120.1° |
| H16 | N5 | H17 | 120.0° | 119.9° |
| C9 | N6 | H18 | 119.1° | 120.1° |
| N6 | C9 | C10 | 109.9° | 110.3° |
| N6 | C9 | C11 | 109.8° | 109.0° |
| N6 | C9 | H19 | 110.2° | 109.9° |
| C9 | N6 | C4 | 121.8° | 120.0° |
| H18 | N6 | C4 | 119.1° | 120.0° |
| C10 | C9 | C11 | 108.4° | 109.2° |
| C10 | C9 | H19 | 109.3° | 108.8° |
| C9 | C10 | O3 | 120.3° | 116.9° |
| C9 | C10 | N7 | 115.8° | 117.2° |
| C11 | C9 | H19 | 109.2° | 109.6° |
| C9 | C11 | S1 | 114.6° | 109.1° |
| C9 | C11 | H20 | 108.2° | 109.4° |
| C9 | C11 | H21 | 108.2° | 110.0° |
| O3 | C10 | N7 | 123.8° | 125.9° |
| S1 | C11 | H20 | 108.1° | 108.9° |
| S1 | C11 | H21 | 108.2° | 109.7° |
| C11 | S1 | S2 | 103.9° | 102.6° |
| H20 | C11 | H21 | 109.5° | 109.7° |
| C12 | N7 | H22 | 119.3° | 117.3° |
| N7 | C12 | C13 | 107.6° | 107.7° |
| N7 | C12 | C14 | 111.9° | 113.5° |
| N7 | C12 | H23 | 110.3° | 109.0° |
| C12 | N7 | C10 | 121.5° | 123.9° |
| H22 | N7 | C10 | 119.2° | 118.8° |
| C13 | C12 | C14 | 108.0° | 110.3° |
| C13 | C12 | H23 | 109.6° | 107.9° |
| C12 | C13 | O4 | 120.7° | 118.2° |
| C12 | C13 | N8 | 116.8° | 122.7° |
| C14 | C12 | H23 | 109.3° | 108.3° |
| C12 | C14 | O5 | 109.5° | 109.5° |
| C12 | C14 | C15 | 111.1° | 109.5° |
| C12 | C14 | H24 | 108.2° | 109.5° |
| O4 | C13 | N8 | 122.5° | 119.1° |
| O5 | C14 | C15 | 110.0° | 109.5° |
| O5 | C14 | H24 | 109.5° | 109.4° |
| C14 | O5 | H25 | 109.5° | 113.9° |
| C15 | C14 | H24 | 108.4° | 109.5° |
| C14 | C15 | H26 | 109.5° | 109.4° |
| C14 | C15 | H27 | 109.5° | 109.5° |
| C14 | C15 | H28 | 109.5° | 109.5° |
| H26 | C15 | H27 | 109.5° | 109.4° |
| H26 | C15 | H28 | 109.5° | 109.5° |
| H27 | C15 | H28 | 109.5° | 109.5° |
| C16 | N8 | H29 | 119.6° | 118.6° |
| N8 | C16 | C17 | 111.7° | 107.9° |
| N8 | C16 | C18 | 110.7° | 109.5° |
| N8 | C16 | H30 | 108.0° | 109.9° |
| C16 | N8 | C13 | 120.8° | 117.4° |
| H29 | N8 | C13 | 119.6° | 124.0° |
| C17 | C16 | C18 | 112.0° | 108.9° |
| C17 | C16 | H30 | 107.2° | 110.4° |
| C16 | C17 | O6 | 121.0° | 118.5° |
| C16 | C17 | N10 | 115.5° | 122.6° |
| C18 | C16 | H30 | 107.1° | 110.3° |
| C16 | C18 | C19 | 111.5° | 109.5° |
| C16 | C18 | H31 | 108.9° | 109.5° |
| C16 | C18 | H32 | 109.0° | 109.5° |
| O6 | C17 | N10 | 123.5° | 118.9° |
| C19 | C18 | H31 | 109.0° | 109.4° |
| C19 | C18 | H32 | 108.9° | 109.5° |
| C18 | C19 | C20 | 113.8° | 109.5° |
| C18 | C19 | H33 | 108.4° | 109.4° |
| C18 | C19 | H34 | 108.4° | 109.5° |
| H31 | C18 | H32 | 109.5° | 109.5° |
| C20 | C19 | H33 | 108.4° | 109.5° |
| C20 | C19 | H34 | 108.4° | 109.5° |
| C19 | C20 | C21 | 109.3° | 109.5° |
| C19 | C20 | H35 | 109.5° | 109.4° |
| C19 | C20 | H36 | 109.5° | 109.5° |
| H33 | C19 | H34 | 109.4° | 109.5° |
| C21 | C20 | H35 | 109.5° | 109.5° |
| C21 | C20 | H36 | 109.5° | 109.4° |
| C20 | C21 | N9 | 110.9° | 109.5° |
| C20 | C21 | H37 | 109.1° | 109.5° |
| C20 | C21 | H38 | 109.1° | 109.4° |
| H35 | C20 | H36 | 109.4° | 109.5° |
| N9 | C21 | H37 | 109.1° | 109.6° |
| N9 | C21 | H38 | 109.1° | 109.4° |
| C21 | N9 | H39 | 109.5° | 109.4° |
| C21 | N9 | H40 | 109.5° | 109.5° |
| C21 | N9 | H41 | 109.5° | 109.5° |
| H37 | C21 | H38 | 109.5° | 109.4° |
| H39 | N9 | H40 | 109.4° | 109.4° |
| H39 | N9 | H41 | 109.5° | 109.5° |
| H40 | N9 | H41 | 109.5° | 109.4° |
| C22 | N10 | H42 | 119.1° | 123.7° |
| N10 | C22 | C23 | 109.8° | 112.6° |
| N10 | C22 | C24 | 109.5° | 109.1° |
| N10 | C22 | H43 | 109.7° | 109.0° |
| C22 | N10 | C17 | 121.9° | 114.0° |
| H42 | N10 | C17 | 119.1° | 122.2° |
| C23 | C22 | C24 | 110.3° | 108.6° |
| C23 | C22 | H43 | 108.9° | 108.2° |
| C22 | C23 | O7 | 120.5° | 118.7° |
| C22 | C23 | N11 | 116.1° | 122.7° |
| C24 | C22 | H43 | 108.8° | 109.2° |
| C22 | C24 | O8 | 110.6° | 109.4° |
| C22 | C24 | H44 | 109.2° | 109.5° |
| C22 | C24 | H45 | 109.2° | 109.5° |
| O7 | C23 | N11 | 123.4° | 118.6° |
| O8 | C24 | H44 | 109.2° | 109.5° |
| O8 | C24 | H45 | 109.2° | 109.4° |
| C24 | O8 | H46 | 109.5° | 114.0° |
| H44 | C24 | H45 | 109.5° | 109.5° |
| C25 | N11 | H47 | 118.9° | 120.7° |
| N11 | C25 | C26 | 107.2° | 112.0° |
| N11 | C25 | C27 | 111.4° | 107.2° |
| N11 | C25 | H48 | 109.6° | 109.4° |
| C25 | N11 | C23 | 122.2° | 117.9° |
| H47 | N11 | C23 | 118.9° | 121.4° |
| C26 | C25 | C27 | 111.3° | 110.4° |
| C26 | C25 | H48 | 108.7° | 108.7° |
| C25 | C26 | O9 | 119.5° | 118.8° |
| C25 | C26 | N15 | 119.9° | 124.0° |
| C27 | C25 | H48 | 108.5° | 109.1° |
| C25 | C27 | C28 | 110.0° | 109.5° |
| C25 | C27 | C29 | 111.3° | 109.5° |
| C25 | C27 | H49 | 108.2° | 109.5° |
| O9 | C26 | N15 | 120.6° | 117.2° |
| C28 | C27 | C29 | 110.5° | 109.5° |
| C28 | C27 | H49 | 108.3° | 109.4° |
| C27 | C28 | C30 | 113.9° | 109.5° |
| C27 | C28 | H50 | 108.4° | 109.5° |
| C27 | C28 | H51 | 108.4° | 109.4° |
| C29 | C27 | H49 | 108.4° | 109.5° |
| C27 | C29 | H52 | 109.5° | 109.5° |
| C27 | C29 | H53 | 109.5° | 109.4° |
| C27 | C29 | H54 | 109.4° | 109.5° |
| C30 | C28 | H50 | 108.3° | 109.5° |
| C30 | C28 | H51 | 108.4° | 109.5° |
| C28 | C30 | H55 | 109.5° | 109.4° |
| C28 | C30 | H56 | 109.5° | 109.4° |
| C28 | C30 | H57 | 109.4° | 109.5° |
| H50 | C28 | H51 | 109.5° | 109.5° |
| H52 | C29 | H53 | 109.5° | 109.5° |
| H52 | C29 | H54 | 109.5° | 109.5° |
| H53 | C29 | H54 | 109.5° | 109.4° |
| H55 | C30 | H56 | 109.5° | 109.5° |
| H55 | C30 | H57 | 109.5° | 109.5° |
| H56 | C30 | H57 | 109.5° | 109.4° |
| O10 | C31 | C32 | 120.9° | 120.1° |
| O10 | C31 | N16 | 123.7° | 120.7° |
| C31 | C32 | C33 | 109.0° | 109.2° |
| C31 | C32 | N12 | 110.9° | 110.0° |
| C31 | C32 | H58 | 108.8° | 109.4° |
| C32 | C31 | N16 | 115.4° | 119.2° |
| C33 | C32 | N12 | 110.4° | 110.1° |
| C33 | C32 | H58 | 108.5° | 109.3° |
| C32 | C33 | H59 | 109.5° | 109.5° |
| C32 | C33 | H60 | 109.4° | 109.4° |
| C32 | C33 | H61 | 109.4° | 109.5° |
| C32 | N12 | C34 | 132.3° | 126.3° |
| C32 | N12 | N13 | 122.1° | 125.7° |
| N12 | C32 | H58 | 109.2° | 108.9° |
| C34 | N12 | N13 | 105.7° | 108.0° |
| N12 | C34 | C35 | 107.1° | 106.7° |
| N12 | C34 | H62 | 126.5° | 126.5° |
| N12 | N13 | N14 | 110.0° | 110.4° |
| C34 | C35 | N14 | 108.0° | 106.0° |
| C34 | C35 | C36 | 127.6° | 128.2° |
| C35 | C34 | H62 | 126.5° | 126.8° |
| N13 | N14 | C35 | 109.2° | 108.9° |
| N14 | C35 | C36 | 124.4° | 125.7° |
| C35 | C36 | C37 | 110.1° | 108.8° |
| C35 | C36 | N15 | 112.3° | 112.5° |
| C35 | C36 | H63 | 109.7° | 109.5° |
| C37 | C36 | N15 | 104.7° | 106.9° |
| C36 | C37 | C38 | 104.8° | 103.9° |
| C37 | C36 | H63 | 109.6° | 109.0° |
| C36 | C37 | H64 | 110.6° | 110.2° |
| C36 | C37 | H65 | 110.6° | 110.1° |
| C36 | N15 | C39 | 111.6° | 108.7° |
| N15 | C36 | H63 | 110.3° | 110.1° |
| C36 | N15 | C26 | 123.4° | 125.0° |
| C37 | C38 | C39 | 107.0° | 106.3° |
| C38 | C37 | H64 | 110.6° | 110.8° |
| C38 | C37 | H65 | 110.6° | 110.6° |
| C37 | C38 | H66 | 110.1° | 110.0° |
| C37 | C38 | H67 | 110.1° | 110.8° |
| C38 | C39 | N15 | 105.1° | 107.8° |
| C39 | C38 | H66 | 110.1° | 110.0° |
| C39 | C38 | H67 | 110.1° | 108.9° |
| C38 | C39 | H68 | 110.5° | 109.1° |
| C38 | C39 | H69 | 110.5° | 109.5° |
| N15 | C39 | H68 | 110.6° | 110.3° |
| N15 | C39 | H69 | 110.5° | 110.2° |
| C39 | N15 | C26 | 125.0° | 126.3° |
| H59 | C33 | H60 | 109.5° | 109.5° |
| H59 | C33 | H61 | 109.5° | 109.5° |
| H60 | C33 | H61 | 109.5° | 109.4° |
| H64 | C37 | H65 | 109.5° | 111.0° |
| H66 | C38 | H67 | 109.4° | 110.7° |
| H68 | C39 | H69 | 109.5° | 109.9° |
| C40 | N16 | H70 | 118.4° | 121.1° |
| N16 | C40 | C41 | 109.2° | 108.0° |
| N16 | C40 | C42 | 110.7° | 109.6° |
| N16 | C40 | H71 | 109.6° | 110.1° |
| C40 | N16 | C31 | 123.1° | 117.1° |
| H70 | N16 | C31 | 118.4° | 121.9° |
| C41 | C40 | C42 | 110.5° | 109.4° |
| C41 | C40 | H71 | 108.5° | 110.1° |
| C40 | C41 | O11 | 120.6° | 119.9° |
| C40 | C41 | N17 | 116.1° | 119.3° |
| C42 | C40 | H71 | 108.3° | 109.6° |
| C40 | C42 | C43 | 110.3° | 109.5° |
| C40 | C42 | C44 | 110.7° | 109.5° |
| C40 | C42 | H72 | 108.0° | 109.5° |
| O11 | C41 | N17 | 123.3° | 120.8° |
| C43 | C42 | C44 | 111.5° | 109.5° |
| C43 | C42 | H72 | 108.0° | 109.4° |
| C42 | C43 | C45 | 114.1° | 109.5° |
| C42 | C43 | H73 | 108.3° | 109.5° |
| C42 | C43 | H74 | 108.3° | 109.4° |
| C44 | C42 | H72 | 108.2° | 109.5° |
| C42 | C44 | H75 | 109.5° | 109.5° |
| C42 | C44 | H76 | 109.5° | 109.5° |
| C42 | C44 | H77 | 109.5° | 109.5° |
| C45 | C43 | H73 | 108.3° | 109.5° |
| C45 | C43 | H74 | 108.3° | 109.5° |
| C43 | C45 | H78 | 109.5° | 109.5° |
| C43 | C45 | H79 | 109.5° | 109.4° |
| C43 | C45 | H80 | 109.5° | 109.4° |
| H73 | C43 | H74 | 109.5° | 109.5° |
| H75 | C44 | H76 | 109.5° | 109.4° |
| H75 | C44 | H77 | 109.5° | 109.5° |
| H76 | C44 | H77 | 109.5° | 109.5° |
| H78 | C45 | H79 | 109.5° | 109.6° |
| H78 | C45 | H80 | 109.4° | 109.5° |
| H79 | C45 | H80 | 109.5° | 109.4° |
| C46 | N17 | H81 | 118.7° | 122.0° |
| N17 | C46 | C47 | 114.2° | 109.5° |
| N17 | C46 | C48 | 109.8° | 108.5° |
| N17 | C46 | H82 | 108.1° | 110.4° |
| C46 | N17 | C41 | 122.5° | 115.8° |
| H81 | N17 | C41 | 118.8° | 122.1° |
| C47 | C46 | C48 | 109.8° | 109.8° |
| C47 | C46 | H82 | 107.3° | 109.1° |
| C46 | C47 | O12 | 120.6° | 120.0° |
| C46 | C47 | N18 | 116.1° | 120.0° |
| C48 | C46 | H82 | 107.3° | 109.5° |
| C46 | C48 | S2 | 114.3° | 109.4° |
| C46 | C48 | H83 | 108.3° | 109.6° |
| C46 | C48 | H84 | 108.3° | 109.1° |
| O12 | C47 | N18 | 123.3° | 120.0° |
| S2 | C48 | H83 | 108.3° | 109.6° |
| S2 | C48 | H84 | 108.2° | 109.7° |
| C48 | S2 | S1 | 102.9° | 103.1° |
| H83 | C48 | H84 | 109.5° | 109.6° |
| C49 | N18 | H85 | 118.6° | 120.0° |
| N18 | C49 | C50 | 113.5° | 109.4° |
| N18 | C49 | C51 | 110.6° | 109.5° |
| N18 | C49 | H86 | 108.0° | 109.5° |
| C49 | N18 | C47 | 122.8° | 120.0° |
| H85 | N18 | C47 | 118.6° | 120.0° |
| C50 | C49 | C51 | 110.0° | 109.5° |
| C50 | C49 | H86 | 107.3° | 109.5° |
| C49 | C50 | O13 | 121.0° | 120.1° |
| C49 | C50 | N19 | 54.2° | 119.9° |
| C51 | C49 | H86 | 107.2° | 109.5° |
| C49 | C51 | C52 | 113.6° | 109.4° |
| C49 | C51 | H87 | 108.4° | 109.4° |
| C49 | C51 | H88 | 108.4° | 109.5° |
| O13 | C50 | N19 | 91.2° | 120.0° |
| C52 | C51 | H87 | 108.4° | 109.5° |
| C52 | C51 | H88 | 108.5° | 109.5° |
| C51 | C52 | C53 | 120.5° | 120.0° |
| C51 | C52 | C54 | 120.6° | 120.0° |
| H87 | C51 | H88 | 109.5° | 109.5° |
| C53 | C52 | C54 | 118.9° | 120.0° |
| C52 | C53 | C55 | 120.7° | 120.0° |
| C52 | C53 | H89 | 119.7° | 120.0° |
| C52 | C54 | C56 | 120.7° | 120.0° |
| C52 | C54 | H90 | 119.7° | 120.0° |
| C55 | C53 | H89 | 119.6° | 119.9° |
| C53 | C55 | C57 | 119.7° | 120.0° |
| C53 | C55 | H91 | 120.2° | 120.0° |
| C56 | C54 | H90 | 119.7° | 120.0° |
| C54 | C56 | C57 | 119.8° | 120.0° |
| C54 | C56 | H92 | 120.1° | 120.0° |
| C57 | C55 | H91 | 120.1° | 120.0° |
| C55 | C57 | C56 | 120.2° | 120.0° |
| C55 | C57 | H93 | 119.9° | 120.0° |
| C57 | C56 | H92 | 120.1° | 120.1° |
| C56 | C57 | H93 | 119.9° | 120.0° |
| C58 | N19 | C62 | 90.0° | 108.7° |
| N19 | C58 | C59 | 90.0° | 109.9° |
| N19 | C58 | C60 | 90.0° | 107.3° |
| N19 | C58 | H94 | 90.0° | 109.9° |
| C58 | N19 | C50 | 90.0° | 125.6° |
| N19 | C62 | C61 | 90.0° | 104.7° |
| N19 | C62 | H99 | 90.0° | 110.4° |
| N19 | C62 | H100 | 90.0° | 110.3° |
| C62 | N19 | C50 | 90.0° | 125.7° |
| C59 | C58 | C60 | 90.0° | 109.8° |
| C59 | C58 | H94 | 90.0° | 109.9° |
| C58 | C59 | O14 | 90.0° | 120.0° |
| C58 | C59 | N20 | 90.0° | 120.0° |
| C60 | C58 | H94 | 90.0° | 110.0° |
| C58 | C60 | C61 | 90.0° | 103.0° |
| C58 | C60 | H95 | 90.0° | 110.7° |
| C58 | C60 | H96 | 90.0° | 110.7° |
| O14 | C59 | N20 | 90.0° | 120.0° |
| C61 | C60 | H95 | 90.0° | 110.7° |
| C61 | C60 | H96 | 90.0° | 110.7° |
| C60 | C61 | C62 | 90.0° | 101.5° |
| C60 | C61 | H97 | 90.0° | 111.0° |
| C60 | C61 | H98 | 90.0° | 111.0° |
| H95 | C60 | H96 | 90.0° | 110.8° |
| C62 | C61 | H97 | 90.0° | 111.2° |
| C62 | C61 | H98 | 90.0° | 110.9° |
| C61 | C62 | H99 | 90.0° | 110.4° |
| C61 | C62 | H100 | 90.0° | 110.3° |
| H97 | C61 | H98 | 90.0° | 110.9° |
| H99 | C62 | H100 | 90.0° | 110.5° |
| C63 | N20 | H101 | 90.0° | 120.0° |
| N20 | C63 | C64 | 90.0° | 109.4° |
| N20 | C63 | C65 | 90.0° | 109.5° |
| N20 | C63 | H102 | 90.0° | 109.4° |
| C63 | N20 | C59 | 90.0° | 120.0° |
| H101 | N20 | C59 | 90.0° | 120.0° |
| C64 | C63 | C65 | 90.0° | 109.5° |
| C64 | C63 | H102 | 90.0° | 109.5° |
| C63 | C64 | O15 | 90.0° | 120.0° |
| C63 | C64 | O18 | 90.0° | 120.0° |
| C65 | C63 | H102 | 90.0° | 109.5° |
| C63 | C65 | C66 | 90.0° | 109.5° |
| C63 | C65 | H103 | 90.0° | 109.5° |
| C63 | C65 | H104 | 90.0° | 109.4° |
| O15 | C64 | O18 | 90.0° | 120.0° |
| C64 | O18 | H106 | 90.0° | 117.0° |
| C66 | C65 | H103 | 90.0° | 109.5° |
| C66 | C65 | H104 | 90.0° | 109.5° |
| C65 | C66 | O16 | 90.0° | 120.0° |
| C65 | C66 | O17 | 90.0° | 120.0° |
| H103 | C65 | H104 | 90.0° | 109.5° |
| O16 | C66 | O17 | 90.0° | 120.0° |
| C66 | O17 | H105 | 90.0° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | H1 | H2 | 120.0° | 124.0° |
| N1 | C1 | C2 | H3 | 120.5° | 120.0° |
| N1 | C1 | C2 | H4 | 120.5° | 120.0° |
| N1 | C1 | H3 | H4 | 118.4° | 120.0° |
| N1 | C1 | C2 | O1 | 18.8° | 0.0° |
| N1 | C1 | C2 | N2 | 160.8° | 179.9° |
| H1 | N1 | C1 | C2 | 180.0° | 56.0° |
| H1 | N1 | C1 | H3 | 59.5° | 176.0° |
| H1 | N1 | C1 | H4 | 59.5° | 64.1° |
| H2 | N1 | C1 | C2 | 60.0° | 180.0° |
| H2 | N1 | C1 | H3 | 60.5° | 60.0° |
| H2 | N1 | C1 | H4 | 179.5° | 59.9° |
| C2 | C1 | H3 | H4 | 118.5° | 120.0° |
| C1 | C2 | O1 | N2 | 179.5° | 179.9° |
| C1 | C2 | N2 | C3 | 179.8° | 180.0° |
| C1 | C2 | N2 | H5 | 0.1° | 0.1° |
| H3 | C1 | C2 | O1 | 139.2° | 120.0° |
| H3 | C1 | C2 | N2 | 40.3° | 60.0° |
| H4 | C1 | C2 | O1 | 101.7° | 120.0° |
| H4 | C1 | C2 | N2 | 78.7° | 60.0° |
| O1 | C2 | N2 | C3 | 0.3° | 0.1° |
| O1 | C2 | N2 | H5 | 179.7° | 180.0° |
| C3 | N2 | H5 | C2 | 180.0° | 179.9° |
| N2 | C3 | C4 | C5 | 122.2° | 120.0° |
| N2 | C3 | C4 | H6 | 119.8° | 120.0° |
| N2 | C3 | C5 | H6 | 120.4° | 120.0° |
| N2 | C3 | C4 | O2 | 47.2° | 0.0° |
| N2 | C3 | C5 | C6 | 89.5° | 65.0° |
| N2 | C3 | C5 | H7 | 149.9° | 55.0° |
| N2 | C3 | C5 | H8 | 31.1° | 175.0° |
| N2 | C3 | C4 | N6 | 132.6° | 180.0° |
| H5 | N2 | C3 | C4 | 107.1° | 95.0° |
| H5 | N2 | C3 | C5 | 13.7° | 25.0° |
| H5 | N2 | C3 | H6 | 133.6° | 145.0° |
| C4 | C3 | C5 | H6 | 118.1° | 120.0° |
| C3 | C4 | O2 | N6 | 179.8° | 180.0° |
| C4 | C3 | C5 | C6 | 32.0° | 175.0° |
| C4 | C3 | C5 | H7 | 88.6° | 65.0° |
| C4 | C3 | C5 | H8 | 152.6° | 55.0° |
| C3 | C4 | N6 | C9 | 179.2° | 180.0° |
| C3 | C4 | N6 | H18 | 0.8° | 0.0° |
| C4 | C3 | N2 | C2 | 72.9° | 84.9° |
| C5 | C3 | C4 | O2 | 75.0° | 120.0° |
| C3 | C5 | C6 | H7 | 120.6° | 120.0° |
| C3 | C5 | C6 | H8 | 120.6° | 120.0° |
| C3 | C5 | H7 | H8 | 118.0° | 120.0° |
| C3 | C5 | C6 | C7 | 152.6° | 180.0° |
| C3 | C5 | C6 | H9 | 87.1° | 60.0° |
| C3 | C5 | C6 | H10 | 32.3° | 60.0° |
| C5 | C3 | N2 | C2 | 166.3° | 155.1° |
| C5 | C3 | C4 | N6 | 105.2° | 60.0° |
| H6 | C3 | C4 | O2 | 167.0° | 120.0° |
| H6 | C3 | C5 | C6 | 150.0° | 55.0° |
| H6 | C3 | C5 | H7 | 29.4° | 175.0° |
| H6 | C3 | C5 | H8 | 89.3° | 65.0° |
| H6 | C3 | N2 | C2 | 46.4° | 35.0° |
| H6 | C3 | C4 | N6 | 12.8° | 60.0° |
| O2 | C4 | N6 | C9 | 0.9° | 0.0° |
| O2 | C4 | N6 | H18 | 179.1° | 180.0° |
| C6 | C5 | H7 | H8 | 118.0° | 120.0° |
| C5 | C6 | C7 | H9 | 120.3° | 120.0° |
| C5 | C6 | C7 | H10 | 120.3° | 120.0° |
| C5 | C6 | H9 | H10 | 118.9° | 120.0° |
| C5 | C6 | C7 | N3 | 158.4° | 180.0° |
| C5 | C6 | C7 | H11 | 81.3° | 60.0° |
| C5 | C6 | C7 | H12 | 38.0° | 60.0° |
| H7 | C5 | C6 | C7 | 31.9° | 60.0° |
| H7 | C5 | C6 | H9 | 152.3° | 180.0° |
| H7 | C5 | C6 | H10 | 88.4° | 60.0° |
| H8 | C5 | C6 | C7 | 86.8° | 60.0° |
| H8 | C5 | C6 | H9 | 33.5° | 60.0° |
| H8 | C5 | C6 | H10 | 152.9° | 180.0° |
| C7 | C6 | H9 | H10 | 119.0° | 120.0° |
| C6 | C7 | N3 | H11 | 120.4° | 119.9° |
| C6 | C7 | N3 | H12 | 120.4° | 120.0° |
| C6 | C7 | H11 | H12 | 119.0° | 120.0° |
| C6 | C7 | N3 | C8 | 92.2° | 180.0° |
| C6 | C7 | N3 | H13 | 87.8° | 0.0° |
| H9 | C6 | C7 | N3 | 38.0° | 60.0° |
| H9 | C6 | C7 | H11 | 158.4° | 179.9° |
| H9 | C6 | C7 | H12 | 82.3° | 60.0° |
| H10 | C6 | C7 | N3 | 81.3° | 60.0° |
| H10 | C6 | C7 | H11 | 39.0° | 60.0° |
| H10 | C6 | C7 | H12 | 158.3° | NaN° |
| N3 | C7 | H11 | H12 | 119.0° | 120.0° |
| C7 | N3 | C8 | H13 | 180.0° | 180.0° |
| C7 | N3 | C8 | N4 | 0.2° | 0.0° |
| C7 | N3 | C8 | N5 | 179.8° | 180.0° |
| H11 | C7 | N3 | C8 | 147.5° | 60.1° |
| H11 | C7 | N3 | H13 | 32.5° | 119.9° |
| H12 | C7 | N3 | C8 | 28.2° | 60.0° |
| H12 | C7 | N3 | H13 | 151.8° | 120.0° |
| N3 | C8 | N4 | N5 | 179.9° | 179.9° |
| N3 | C8 | N4 | H14 | 180.0° | 0.0° |
| N3 | C8 | N4 | H15 | 0.1° | 180.0° |
| N3 | C8 | N5 | H16 | 179.9° | 180.0° |
| N3 | C8 | N5 | H17 | 0.1° | 0.1° |
| H13 | N3 | C8 | N4 | 179.8° | 180.0° |
| H13 | N3 | C8 | N5 | 0.2° | 0.0° |
| C8 | N4 | H14 | H15 | 180.0° | 180.0° |
| N4 | C8 | N5 | H16 | 0.0° | 0.1° |
| N4 | C8 | N5 | H17 | 180.0° | 180.0° |
| N5 | C8 | N4 | H14 | 0.0° | 180.0° |
| N5 | C8 | N4 | H15 | 180.0° | 0.0° |
| C8 | N5 | H16 | H17 | 180.0° | 179.9° |
| C9 | N6 | H18 | C4 | 180.0° | 180.0° |
| N6 | C9 | C10 | C11 | 120.0° | 119.8° |
| N6 | C9 | C10 | H19 | 121.1° | 120.6° |
| N6 | C9 | C11 | H19 | 120.9° | 120.4° |
| N6 | C9 | C10 | O3 | 32.4° | 158.1° |
| N6 | C9 | C11 | S1 | 57.3° | 93.9° |
| N6 | C9 | C11 | H20 | 63.5° | 25.1° |
| N6 | C9 | C11 | H21 | 178.1° | 145.7° |
| N6 | C9 | C10 | N7 | 148.8° | 23.9° |
| H18 | N6 | C9 | C10 | 39.7° | 95.0° |
| H18 | N6 | C9 | C11 | 79.5° | 25.0° |
| H18 | N6 | C9 | H19 | 160.2° | 145.1° |
| C10 | C9 | C11 | H19 | 119.0° | 119.1° |
| C9 | C10 | O3 | N7 | 178.8° | 177.8° |
| C10 | C9 | C11 | S1 | 177.4° | 145.5° |
| C10 | C9 | C11 | H20 | 56.6° | 95.5° |
| C10 | C9 | C11 | H21 | 61.8° | 25.1° |
| C9 | C10 | N7 | C12 | 170.0° | 170.0° |
| C9 | C10 | N7 | H22 | 10.0° | 11.8° |
| C10 | C9 | N6 | C4 | 140.3° | 85.1° |
| C11 | C9 | C10 | O3 | 87.7° | 38.3° |
| C9 | C11 | S1 | H20 | 120.8° | 119.3° |
| C9 | C11 | S1 | H21 | 120.8° | 120.6° |
| C9 | C11 | H20 | H21 | 117.7° | 120.8° |
| C11 | C9 | N6 | C4 | 100.5° | 155.0° |
| C11 | C9 | C10 | N7 | 91.2° | 143.7° |
| C9 | C11 | S1 | S2 | 104.8° | 176.6° |
| H19 | C9 | C10 | O3 | 153.5° | 81.3° |
| H19 | C9 | C11 | S1 | 63.7° | 26.5° |
| H19 | C9 | C11 | H20 | 175.6° | 145.5° |
| H19 | C9 | C11 | H21 | 57.1° | 93.9° |
| H19 | C9 | N6 | C4 | 19.8° | 34.9° |
| H19 | C9 | C10 | N7 | 27.7° | 96.8° |
| O3 | C10 | N7 | C12 | 8.8° | 12.1° |
| O3 | C10 | N7 | H22 | 171.2° | 166.1° |
| S1 | C11 | H20 | H21 | 117.7° | 120.1° |
| C11 | S1 | S2 | C48 | 109.0° | 70.2° |
| H20 | C11 | S1 | S2 | 134.4° | 57.3° |
| H21 | C11 | S1 | S2 | 15.9° | 62.8° |
| C12 | N7 | H22 | C10 | 180.0° | 178.3° |
| N7 | C12 | C13 | C14 | 121.0° | 124.3° |
| N7 | C12 | C13 | H23 | 120.0° | 117.5° |
| N7 | C12 | C14 | H23 | 122.5° | 121.2° |
| N7 | C12 | C13 | O4 | 18.5° | 42.4° |
| N7 | C12 | C14 | O5 | 64.5° | 57.2° |
| N7 | C12 | C14 | C15 | 57.3° | 177.3° |
| N7 | C12 | C14 | H24 | 176.2° | 62.7° |
| N7 | C12 | C13 | N8 | 162.8° | 138.2° |
| H22 | N7 | C12 | C13 | 111.1° | 44.9° |
| H22 | N7 | C12 | C14 | 7.4° | 167.3° |
| H22 | N7 | C12 | H23 | 129.3° | 71.9° |
| C13 | C12 | C14 | H23 | 119.2° | 117.9° |
| C12 | C13 | O4 | N8 | 178.7° | 179.4° |
| C13 | C12 | C14 | O5 | 53.8° | 178.1° |
| C13 | C12 | C14 | C15 | 175.6° | 61.8° |
| C13 | C12 | C14 | H24 | 65.5° | 58.2° |
| C12 | C13 | N8 | C16 | 175.6° | 180.0° |
| C12 | C13 | N8 | H29 | 4.4° | 0.0° |
| C13 | C12 | N7 | C10 | 68.9° | 136.8° |
| C14 | C12 | C13 | O4 | 102.6° | 166.7° |
| C12 | C14 | O5 | C15 | 122.4° | 120.0° |
| C12 | C14 | O5 | H24 | 118.5° | 120.0° |
| C12 | C14 | C15 | H24 | 118.8° | 120.0° |
| C12 | C14 | O5 | H25 | 180.0° | 60.0° |
| C12 | C14 | C15 | H26 | 180.0° | 93.7° |
| C12 | C14 | C15 | H27 | 60.0° | 146.4° |
| C12 | C14 | C15 | H28 | 60.0° | 26.3° |
| C14 | C12 | N7 | C10 | 172.5° | 14.4° |
| C14 | C12 | C13 | N8 | 76.2° | 13.9° |
| H23 | C12 | C13 | O4 | 138.4° | 75.1° |
| H23 | C12 | C14 | O5 | 173.1° | 64.0° |
| H23 | C12 | C14 | C15 | 65.2° | 56.0° |
| H23 | C12 | C14 | H24 | 53.7° | 176.1° |
| H23 | C12 | N7 | C10 | 50.6° | 106.4° |
| H23 | C12 | C13 | N8 | 42.8° | 104.2° |
| O4 | C13 | N8 | C16 | 5.6° | 0.7° |
| O4 | C13 | N8 | H29 | 174.3° | 179.4° |
| O5 | C14 | C15 | H24 | 119.8° | 119.9° |
| O5 | C14 | C15 | H26 | 58.5° | 26.4° |
| O5 | C14 | C15 | H27 | 178.6° | 93.6° |
| O5 | C14 | C15 | H28 | 61.5° | 146.4° |
| C15 | C14 | O5 | H25 | 57.6° | 60.1° |
| C14 | C15 | H26 | H27 | 120.0° | 120.0° |
| C14 | C15 | H26 | H28 | 120.0° | 120.0° |
| C14 | C15 | H27 | H28 | 120.0° | 120.0° |
| H24 | C14 | O5 | H25 | 61.5° | 180.0° |
| H24 | C14 | C15 | H26 | 61.2° | 146.3° |
| H24 | C14 | C15 | H27 | 58.8° | 26.4° |
| H24 | C14 | C15 | H28 | 178.8° | 93.7° |
| H26 | C15 | H27 | H28 | 120.0° | 120.0° |
| C16 | N8 | H29 | C13 | 180.0° | 180.0° |
| N8 | C16 | C17 | C18 | 124.8° | 118.7° |
| N8 | C16 | C17 | H30 | 118.1° | 120.1° |
| N8 | C16 | C18 | H30 | 117.4° | 121.0° |
| N8 | C16 | C17 | O6 | 140.3° | 70.5° |
| N8 | C16 | C18 | C19 | 77.3° | 65.0° |
| N8 | C16 | C18 | H31 | 43.0° | 55.0° |
| N8 | C16 | C18 | H32 | 162.3° | 175.0° |
| N8 | C16 | C17 | N10 | 39.7° | 110.0° |
| H29 | N8 | C16 | C17 | 72.3° | 21.9° |
| H29 | N8 | C16 | C18 | 53.3° | 96.4° |
| H29 | N8 | C16 | H30 | 170.1° | 142.4° |
| C17 | C16 | C18 | H30 | 117.2° | 121.3° |
| C16 | C17 | O6 | N10 | 180.0° | 179.5° |
| C17 | C16 | C18 | C19 | 157.3° | 177.3° |
| C17 | C16 | C18 | H31 | 82.4° | 62.7° |
| C17 | C16 | C18 | H32 | 37.0° | 57.3° |
| C16 | C17 | N10 | C22 | 178.6° | 174.4° |
| C16 | C17 | N10 | H42 | 1.4° | 6.1° |
| C17 | C16 | N8 | C13 | 107.7° | 158.0° |
| C18 | C16 | C17 | O6 | 15.5° | 48.2° |
| C16 | C18 | C19 | H31 | 120.3° | 120.0° |
| C16 | C18 | C19 | H32 | 120.3° | 120.0° |
| C16 | C18 | H31 | H32 | 119.1° | 120.0° |
| C16 | C18 | C19 | C20 | 166.1° | 180.0° |
| C16 | C18 | C19 | H33 | 73.3° | 60.0° |
| C16 | C18 | C19 | H34 | 45.5° | 59.9° |
| C18 | C16 | N8 | C13 | 126.7° | 83.6° |
| C18 | C16 | C17 | N10 | 164.5° | 131.3° |
| H30 | C16 | C17 | O6 | 101.6° | 169.4° |
| H30 | C16 | C18 | C19 | 40.1° | 56.1° |
| H30 | C16 | C18 | H31 | 160.4° | 176.0° |
| H30 | C16 | C18 | H32 | 80.2° | 64.0° |
| H30 | C16 | N8 | C13 | 9.9° | 37.6° |
| H30 | C16 | C17 | N10 | 78.4° | 10.1° |
| O6 | C17 | N10 | C22 | 1.4° | 6.1° |
| O6 | C17 | N10 | H42 | 178.6° | 173.4° |
| C19 | C18 | H31 | H32 | 119.1° | 120.0° |
| C18 | C19 | C20 | H33 | 120.7° | 119.9° |
| C18 | C19 | C20 | H34 | 120.7° | 120.0° |
| C18 | C19 | H33 | H34 | 118.1° | 119.9° |
| C18 | C19 | C20 | C21 | 173.9° | 179.9° |
| C18 | C19 | C20 | H35 | 53.9° | 60.0° |
| C18 | C19 | C20 | H36 | 66.1° | 60.0° |
| H31 | C18 | C19 | C20 | 45.8° | 60.0° |
| H31 | C18 | C19 | H33 | 166.5° | 180.0° |
| H31 | C18 | C19 | H34 | 74.8° | 60.1° |
| H32 | C18 | C19 | C20 | 73.6° | 60.0° |
| H32 | C18 | C19 | H33 | 47.1° | 60.0° |
| H32 | C18 | C19 | H34 | 165.8° | 179.9° |
| C20 | C19 | H33 | H34 | 118.0° | 120.1° |
| C19 | C20 | C21 | H35 | 120.0° | 120.0° |
| C19 | C20 | C21 | H36 | 120.0° | 120.0° |
| C19 | C20 | H35 | H36 | 120.0° | 120.0° |
| C19 | C20 | C21 | N9 | 173.3° | 180.0° |
| C19 | C20 | C21 | H37 | 53.1° | 59.9° |
| C19 | C20 | C21 | H38 | 66.5° | 60.0° |
| H33 | C19 | C20 | C21 | 65.4° | 60.0° |
| H33 | C19 | C20 | H35 | 174.6° | 180.0° |
| H33 | C19 | C20 | H36 | 54.6° | 60.0° |
| H34 | C19 | C20 | C21 | 53.3° | 60.0° |
| H34 | C19 | C20 | H35 | 66.7° | 60.0° |
| H34 | C19 | C20 | H36 | 173.3° | 180.0° |
| C21 | C20 | H35 | H36 | 120.1° | 120.0° |
| C20 | C21 | N9 | H37 | 120.2° | 120.1° |
| C20 | C21 | N9 | H38 | 120.2° | 120.0° |
| C20 | C21 | H37 | H38 | 119.4° | 119.9° |
| C20 | C21 | N9 | H39 | 180.0° | 60.0° |
| C20 | C21 | N9 | H40 | 60.0° | 180.0° |
| C20 | C21 | N9 | H41 | 60.0° | 60.0° |
| H35 | C20 | C21 | N9 | 66.8° | 60.0° |
| H35 | C20 | C21 | H37 | 173.1° | 179.9° |
| H35 | C20 | C21 | H38 | 53.5° | 60.0° |
| H36 | C20 | C21 | N9 | 53.3° | 60.0° |
| H36 | C20 | C21 | H37 | 66.9° | 60.1° |
| H36 | C20 | C21 | H38 | 173.5° | 180.0° |
| N9 | C21 | H37 | H38 | 119.4° | 120.0° |
| C21 | N9 | H39 | H40 | 120.0° | 120.0° |
| C21 | N9 | H39 | H41 | 120.0° | 120.1° |
| C21 | N9 | H40 | H41 | 120.0° | 120.1° |
| H37 | C21 | N9 | H39 | 59.8° | 60.0° |
| H37 | C21 | N9 | H40 | 179.8° | 59.9° |
| H37 | C21 | N9 | H41 | 60.2° | 180.0° |
| H38 | C21 | N9 | H39 | 59.8° | 180.0° |
| H38 | C21 | N9 | H40 | 60.2° | 60.0° |
| H38 | C21 | N9 | H41 | 179.8° | 60.0° |
| H39 | N9 | H40 | H41 | 120.0° | 120.0° |
| C22 | N10 | H42 | C17 | 180.0° | 179.5° |
| N10 | C22 | C23 | C24 | 120.7° | 121.0° |
| N10 | C22 | C23 | H43 | 120.1° | 120.6° |
| N10 | C22 | C24 | H43 | 119.9° | 119.1° |
| N10 | C22 | C23 | O7 | 9.1° | 97.1° |
| N10 | C22 | C24 | O8 | 53.9° | 64.2° |
| N10 | C22 | C24 | H44 | 174.1° | 55.8° |
| N10 | C22 | C24 | H45 | 66.2° | 175.9° |
| N10 | C22 | C23 | N11 | 169.2° | 82.7° |
| H42 | N10 | C22 | C23 | 83.8° | 22.4° |
| H42 | N10 | C22 | C24 | 37.4° | 98.3° |
| H42 | N10 | C22 | H43 | 156.7° | 142.5° |
| C23 | C22 | C24 | H43 | 119.3° | 117.8° |
| C22 | C23 | O7 | N11 | 178.2° | 179.8° |
| C23 | C22 | C24 | O8 | 66.9° | 172.7° |
| C23 | C22 | C24 | H44 | 53.3° | 67.3° |
| C23 | C22 | C24 | H45 | 172.9° | 52.8° |
| C22 | C23 | N11 | C25 | 168.9° | 149.3° |
| C22 | C23 | N11 | H47 | 11.1° | 31.0° |
| C23 | C22 | N10 | C17 | 96.2° | 157.1° |
| C24 | C22 | C23 | O7 | 111.5° | 141.9° |
| C22 | C24 | O8 | H44 | 120.2° | 120.1° |
| C22 | C24 | O8 | H45 | 120.2° | 119.9° |
| C22 | C24 | H44 | H45 | 119.4° | 120.1° |
| C22 | C24 | O8 | H46 | 180.0° | 180.0° |
| C24 | C22 | N10 | C17 | 142.6° | 82.1° |
| C24 | C22 | C23 | N11 | 70.1° | 38.3° |
| H43 | C22 | C23 | O7 | 129.2° | 23.5° |
| H43 | C22 | C24 | O8 | 173.8° | 54.9° |
| H43 | C22 | C24 | H44 | 66.0° | 174.9° |
| H43 | C22 | C24 | H45 | 53.6° | 65.0° |
| H43 | C22 | N10 | C17 | 23.3° | 37.0° |
| H43 | C22 | C23 | N11 | 49.1° | 156.7° |
| O7 | C23 | N11 | C25 | 12.8° | 31.0° |
| O7 | C23 | N11 | H47 | 167.2° | 148.8° |
| O8 | C24 | H44 | H45 | 119.5° | 119.9° |
| H44 | C24 | O8 | H46 | 59.8° | 59.9° |
| H45 | C24 | O8 | H46 | 59.8° | 60.1° |
| C25 | N11 | H47 | C23 | 180.0° | 179.8° |
| N11 | C25 | C26 | C27 | 122.1° | 119.4° |
| N11 | C25 | C26 | H48 | 118.4° | 121.0° |
| N11 | C25 | C27 | H48 | 120.7° | 118.4° |
| N11 | C25 | C26 | O9 | 48.9° | 6.8° |
| N11 | C25 | C27 | C28 | 74.2° | 52.1° |
| N11 | C25 | C27 | C29 | 163.0° | 67.9° |
| N11 | C25 | C27 | H49 | 44.0° | 172.0° |
| N11 | C25 | C26 | N15 | 129.6° | 173.5° |
| H47 | N11 | C25 | C26 | 74.9° | 22.7° |
| H47 | N11 | C25 | C27 | 47.1° | 98.5° |
| H47 | N11 | C25 | H48 | 167.2° | 143.3° |
| C26 | C25 | C27 | H48 | 119.6° | 119.4° |
| C25 | C26 | O9 | N15 | 178.5° | 179.8° |
| C26 | C25 | C27 | C28 | 166.2° | 70.1° |
| C26 | C25 | C27 | C29 | 43.4° | 169.9° |
| C26 | C25 | C27 | H49 | 75.6° | 49.8° |
| C25 | C26 | N15 | C36 | 6.8° | 166.9° |
| C25 | C26 | N15 | C39 | 173.6° | 14.3° |
| C26 | C25 | N11 | C23 | 105.1° | 157.1° |
| C27 | C25 | C26 | O9 | 73.2° | 126.2° |
| C25 | C27 | C28 | C29 | 123.3° | 120.0° |
| C25 | C27 | C28 | H49 | 118.1° | 120.0° |
| C25 | C27 | C29 | H49 | 118.9° | 120.1° |
| C25 | C27 | C28 | C30 | 156.9° | 68.2° |
| C25 | C27 | C28 | H50 | 82.5° | 171.7° |
| C25 | C27 | C28 | H51 | 36.2° | 51.8° |
| C25 | C27 | C29 | H52 | 180.0° | 66.8° |
| C25 | C27 | C29 | H53 | 60.0° | 173.2° |
| C25 | C27 | C29 | H54 | 60.0° | 53.2° |
| C27 | C25 | N11 | C23 | 132.9° | 81.7° |
| C27 | C25 | C26 | N15 | 108.2° | 54.1° |
| H48 | C25 | C26 | O9 | 167.3° | 114.2° |
| H48 | C25 | C27 | C28 | 46.5° | 170.5° |
| H48 | C25 | C27 | C29 | 76.2° | 50.5° |
| H48 | C25 | C27 | H49 | 164.7° | 69.6° |
| H48 | C25 | N11 | C23 | 12.8° | 36.5° |
| H48 | C25 | C26 | N15 | 11.3° | 65.5° |
| O9 | C26 | N15 | C36 | 174.7° | 12.8° |
| O9 | C26 | N15 | C39 | 4.9° | 165.9° |
| C28 | C27 | C29 | H49 | 118.6° | 119.9° |
| C27 | C28 | C30 | H50 | 120.7° | 120.0° |
| C27 | C28 | C30 | H51 | 120.7° | 119.9° |
| C27 | C28 | H50 | H51 | 118.0° | 119.9° |
| C28 | C27 | C29 | H52 | 57.5° | 53.2° |
| C28 | C27 | C29 | H53 | 177.5° | 66.8° |
| C28 | C27 | C29 | H54 | 62.5° | 173.2° |
| C27 | C28 | C30 | H55 | 180.0° | 50.9° |
| C27 | C28 | C30 | H56 | 60.0° | 171.0° |
| C27 | C28 | C30 | H57 | 60.0° | 69.1° |
| C29 | C27 | C28 | C30 | 79.9° | 171.8° |
| C29 | C27 | C28 | H50 | 40.8° | 51.7° |
| C29 | C27 | C28 | H51 | 159.5° | 68.2° |
| C27 | C29 | H52 | H53 | 120.0° | 120.0° |
| C27 | C29 | H52 | H54 | 120.0° | 120.1° |
| C27 | C29 | H53 | H54 | 119.9° | 120.0° |
| H49 | C27 | C28 | C30 | 38.8° | 51.8° |
| H49 | C27 | C28 | H50 | 159.4° | 68.3° |
| H49 | C27 | C28 | H51 | 81.9° | 171.8° |
| H49 | C27 | C29 | H52 | 61.1° | 173.1° |
| H49 | C27 | C29 | H53 | 58.9° | 53.1° |
| H49 | C27 | C29 | H54 | 178.9° | 66.8° |
| C30 | C28 | H50 | H51 | 118.0° | 120.0° |
| C28 | C30 | H55 | H56 | 120.0° | 120.0° |
| C28 | C30 | H55 | H57 | 120.0° | 120.0° |
| C28 | C30 | H56 | H57 | 120.0° | 120.0° |
| H50 | C28 | C30 | H55 | 59.4° | 69.1° |
| H50 | C28 | C30 | H56 | 179.4° | 50.9° |
| H50 | C28 | C30 | H57 | 60.7° | 170.9° |
| H51 | C28 | C30 | H55 | 59.3° | 170.9° |
| H51 | C28 | C30 | H56 | 60.7° | 69.1° |
| H51 | C28 | C30 | H57 | 179.3° | 50.9° |
| H52 | C29 | H53 | H54 | 120.0° | 120.0° |
| H55 | C30 | H56 | H57 | 120.0° | 120.0° |
| O10 | C31 | C32 | N16 | 179.8° | 179.7° |
| O10 | C31 | C32 | C33 | 82.9° | 112.8° |
| O10 | C31 | C32 | N12 | 38.9° | 8.0° |
| O10 | C31 | C32 | H58 | 158.9° | 127.6° |
| O10 | C31 | N16 | C40 | 18.3° | 1.1° |
| O10 | C31 | N16 | H70 | 161.7° | 179.1° |
| C31 | C32 | C33 | N12 | 122.1° | 120.8° |
| C31 | C32 | C33 | H58 | 118.3° | 119.6° |
| C31 | C32 | N12 | H58 | 119.8° | 119.9° |
| C31 | C32 | N12 | C34 | 68.0° | 74.0° |
| C31 | C32 | N12 | N13 | 112.9° | 106.5° |
| C31 | C32 | C33 | H59 | 180.0° | 60.0° |
| C31 | C32 | C33 | H60 | 60.0° | 180.0° |
| C31 | C32 | C33 | H61 | 60.0° | 60.0° |
| C32 | C31 | N16 | C40 | 161.4° | 178.6° |
| C32 | C31 | N16 | H70 | 18.6° | 1.2° |
| C33 | C32 | N12 | H58 | 119.2° | 119.8° |
| C33 | C32 | N12 | C34 | 171.0° | 46.3° |
| C33 | C32 | N12 | N13 | 8.1° | 133.2° |
| C32 | C33 | H59 | H60 | 120.0° | 120.0° |
| C32 | C33 | H59 | H61 | 120.0° | 120.0° |
| C32 | C33 | H60 | H61 | 119.9° | 120.0° |
| C33 | C32 | C31 | N16 | 96.8° | 67.5° |
| C32 | N12 | C34 | N13 | 179.2° | 179.6° |
| C32 | N12 | C34 | C35 | 179.4° | 179.9° |
| C32 | N12 | N13 | N14 | 179.6° | 179.8° |
| N12 | C32 | C33 | H59 | 57.9° | 179.2° |
| N12 | C32 | C33 | H60 | 62.1° | 59.2° |
| N12 | C32 | C33 | H61 | 177.9° | 60.7° |
| C32 | N12 | C34 | H62 | 0.6° | 0.0° |
| N12 | C32 | C31 | N16 | 141.4° | 171.6° |
| N12 | C34 | C35 | H62 | 180.0° | 180.0° |
| C34 | N12 | N13 | N14 | 0.3° | 0.2° |
| N12 | C34 | C35 | N14 | 0.0° | 0.6° |
| N12 | C34 | C35 | C36 | 179.3° | 178.4° |
| C34 | N12 | C32 | H58 | 51.8° | 166.1° |
| N13 | N12 | C34 | C35 | 0.2° | 0.5° |
| N12 | N13 | N14 | C35 | 0.3° | 0.2° |
| N13 | N12 | C32 | H58 | 127.3° | 13.4° |
| N13 | N12 | C34 | H62 | 179.8° | 179.6° |
| C34 | C35 | N14 | N13 | 0.2° | 0.5° |
| C34 | C35 | N14 | C36 | 179.3° | 179.0° |
| C34 | C35 | C36 | C37 | 103.0° | 155.7° |
| C34 | C35 | C36 | N15 | 13.3° | 37.4° |
| C34 | C35 | C36 | H63 | 136.3° | 85.3° |
| N13 | N14 | C35 | C36 | 179.1° | 178.5° |
| N14 | C35 | C36 | C37 | 77.9° | 25.6° |
| N14 | C35 | C36 | N15 | 165.8° | 143.8° |
| N14 | C35 | C34 | H62 | 179.9° | 179.5° |
| N14 | C35 | C36 | H63 | 42.8° | 93.5° |
| C35 | C36 | C37 | N15 | 121.0° | 121.7° |
| C35 | C36 | C37 | H63 | 120.7° | 119.3° |
| C35 | C36 | N15 | H63 | 122.7° | 122.4° |
| C35 | C36 | C37 | C38 | 94.9° | 96.3° |
| C35 | C36 | N15 | C39 | 99.4° | 96.4° |
| C36 | C35 | C34 | H62 | 0.7° | 1.6° |
| C35 | C36 | C37 | H64 | 24.3° | 22.4° |
| C35 | C36 | C37 | H65 | 145.8° | 145.2° |
| C35 | C36 | N15 | C26 | 80.9° | 82.6° |
| C37 | C36 | N15 | H63 | 117.8° | 118.3° |
| C36 | C37 | C38 | H64 | 119.3° | 118.3° |
| C36 | C37 | C38 | H65 | 119.3° | 118.1° |
| C36 | C37 | C38 | C39 | 23.2° | 18.3° |
| C37 | C36 | N15 | C39 | 20.1° | 23.0° |
| C36 | C37 | H64 | H65 | 122.2° | 122.3° |
| C36 | C37 | C38 | H66 | 96.4° | 100.8° |
| C36 | C37 | C38 | H67 | 142.8° | 136.4° |
| C37 | C36 | N15 | C26 | 159.6° | 158.1° |
| N15 | C36 | C37 | C38 | 26.0° | 25.4° |
| C36 | N15 | C39 | C38 | 5.6° | 11.1° |
| C36 | N15 | C39 | C26 | 179.7° | 178.9° |
| N15 | C36 | C37 | H64 | 145.3° | 144.1° |
| N15 | C36 | C37 | H65 | 93.2° | 93.1° |
| C36 | N15 | C39 | H68 | 113.7° | 107.8° |
| C36 | N15 | C39 | H69 | 124.9° | 130.7° |
| C37 | C38 | C39 | H66 | 119.6° | 119.1° |
| C37 | C38 | C39 | H67 | 119.6° | 119.4° |
| C37 | C38 | C39 | N15 | 11.3° | 5.2° |
| C38 | C37 | C36 | H63 | 144.3° | 144.3° |
| C38 | C37 | H64 | H65 | 122.1° | 123.3° |
| C37 | C38 | H66 | H67 | 121.2° | 122.8° |
| C37 | C38 | C39 | H68 | 130.6° | 125.0° |
| C37 | C38 | C39 | H69 | 108.0° | 114.8° |
| C38 | C39 | N15 | H68 | 119.3° | 119.0° |
| C38 | C39 | N15 | H69 | 119.3° | 119.5° |
| C39 | C38 | C37 | H64 | 142.5° | 136.6° |
| C39 | C38 | C37 | H65 | 96.1° | 99.9° |
| C39 | C38 | H66 | H67 | 121.1° | 120.4° |
| C38 | C39 | H68 | H69 | 122.0° | 120.1° |
| C38 | C39 | N15 | C26 | 174.1° | 169.9° |
| C39 | N15 | C36 | H63 | 137.9° | 141.3° |
| N15 | C39 | C38 | H66 | 108.3° | 113.9° |
| N15 | C39 | C38 | H67 | 131.0° | 124.6° |
| N15 | C39 | H68 | H69 | 122.0° | 121.7° |
| H58 | C32 | C33 | H59 | 61.7° | 59.7° |
| H58 | C32 | C33 | H60 | 178.3° | 60.4° |
| H58 | C32 | C33 | H61 | 58.3° | 179.7° |
| H58 | C32 | C31 | N16 | 21.3° | 52.1° |
| H59 | C33 | H60 | H61 | 120.0° | 120.0° |
| H63 | C36 | C37 | H64 | 96.4° | 97.0° |
| H63 | C36 | C37 | H65 | 25.1° | 25.8° |
| H63 | C36 | N15 | C26 | 41.8° | 39.8° |
| H64 | C37 | C38 | H66 | 22.8° | 17.5° |
| H64 | C37 | C38 | H67 | 97.9° | 105.3° |
| H65 | C37 | C38 | H66 | 144.3° | 141.0° |
| H65 | C37 | C38 | H67 | 23.5° | 18.3° |
| H66 | C38 | C39 | H68 | 11.0° | 5.9° |
| H66 | C38 | C39 | H69 | 132.4° | 126.1° |
| H67 | C38 | C39 | H68 | 109.7° | 115.6° |
| H67 | C38 | C39 | H69 | 11.7° | 4.7° |
| H68 | C39 | N15 | C26 | 66.6° | 71.1° |
| H69 | C39 | N15 | C26 | 54.8° | 50.4° |
| C40 | N16 | H70 | C31 | 180.0° | 179.8° |
| N16 | C40 | C41 | C42 | 122.0° | 119.2° |
| N16 | C40 | C41 | H71 | 119.4° | 120.3° |
| N16 | C40 | C42 | H71 | 120.2° | 120.9° |
| N16 | C40 | C41 | O11 | 60.4° | 2.1° |
| N16 | C40 | C42 | C43 | 51.1° | 58.6° |
| N16 | C40 | C42 | C44 | 175.0° | 178.6° |
| N16 | C40 | C42 | H72 | 66.7° | 61.4° |
| N16 | C40 | C41 | N17 | 120.3° | 178.2° |
| H70 | N16 | C40 | C41 | 83.7° | 44.6° |
| H70 | N16 | C40 | C42 | 38.1° | 74.5° |
| H70 | N16 | C40 | H71 | 157.5° | 164.9° |
| C41 | C40 | C42 | H71 | 118.7° | 120.8° |
| C40 | C41 | O11 | N17 | 179.3° | 179.7° |
| C41 | C40 | C42 | C43 | 172.3° | 176.8° |
| C41 | C40 | C42 | C44 | 63.9° | 63.1° |
| C41 | C40 | C42 | H72 | 54.4° | 56.9° |
| C40 | C41 | N17 | C46 | 173.2° | 179.3° |
| C40 | C41 | N17 | H81 | 6.8° | 0.3° |
| C41 | C40 | N16 | C31 | 96.3° | 135.5° |
| C42 | C40 | C41 | O11 | 61.6° | 121.3° |
| C40 | C42 | C43 | C44 | 123.4° | 120.0° |
| C40 | C42 | C43 | H72 | 117.8° | 120.0° |
| C40 | C42 | C44 | H72 | 118.2° | 120.0° |
| C40 | C42 | C43 | C45 | 130.8° | 174.9° |
| C40 | C42 | C43 | H73 | 108.6° | 65.0° |
| C40 | C42 | C43 | H74 | 10.1° | 54.9° |
| C40 | C42 | C44 | H75 | 180.0° | 164.9° |
| C40 | C42 | C44 | H76 | 60.0° | 75.1° |
| C40 | C42 | C44 | H77 | 60.0° | 44.9° |
| C42 | C40 | N16 | C31 | 141.8° | 105.3° |
| C42 | C40 | C41 | N17 | 117.7° | 59.0° |
| H71 | C40 | C41 | O11 | 179.8° | 118.2° |
| H71 | C40 | C42 | C43 | 69.0° | 62.4° |
| H71 | C40 | C42 | C44 | 54.8° | 57.7° |
| H71 | C40 | C42 | H72 | 173.1° | 177.7° |
| H71 | C40 | N16 | C31 | 22.4° | 15.2° |
| H71 | C40 | C41 | N17 | 0.9° | 61.5° |
| O11 | C41 | N17 | C46 | 7.5° | 0.4° |
| O11 | C41 | N17 | H81 | 172.5° | 180.0° |
| C43 | C42 | C44 | H72 | 118.7° | 119.9° |
| C42 | C43 | C45 | H73 | 120.7° | 120.0° |
| C42 | C43 | C45 | H74 | 120.7° | 120.0° |
| C42 | C43 | H73 | H74 | 117.9° | 119.9° |
| C43 | C42 | C44 | H75 | 56.8° | 44.8° |
| C43 | C42 | C44 | H76 | 176.8° | 164.8° |
| C43 | C42 | C44 | H77 | 63.2° | 75.2° |
| C42 | C43 | C45 | H78 | 180.0° | 60.0° |
| C42 | C43 | C45 | H79 | 60.0° | 60.1° |
| C42 | C43 | C45 | H80 | 60.0° | 180.0° |
| C44 | C42 | C43 | C45 | 105.8° | 65.0° |
| C44 | C42 | C43 | H73 | 14.8° | 55.0° |
| C44 | C42 | C43 | H74 | 133.5° | 175.0° |
| C42 | C44 | H75 | H76 | 120.0° | 120.0° |
| C42 | C44 | H75 | H77 | 120.0° | 120.0° |
| C42 | C44 | H76 | H77 | 120.0° | 120.0° |
| H72 | C42 | C43 | C45 | 12.9° | 55.0° |
| H72 | C42 | C43 | H73 | 133.6° | 175.0° |
| H72 | C42 | C43 | H74 | 107.8° | 65.0° |
| H72 | C42 | C44 | H75 | 61.8° | 75.1° |
| H72 | C42 | C44 | H76 | 58.2° | 44.9° |
| H72 | C42 | C44 | H77 | 178.2° | 164.9° |
| C45 | C43 | H73 | H74 | 117.9° | 120.1° |
| C43 | C45 | H78 | H79 | 120.0° | 120.0° |
| C43 | C45 | H78 | H80 | 120.0° | 120.0° |
| C43 | C45 | H79 | H80 | 120.0° | 119.9° |
| H73 | C43 | C45 | H78 | 59.3° | 180.0° |
| H73 | C43 | C45 | H79 | 179.3° | 59.9° |
| H73 | C43 | C45 | H80 | 60.7° | 60.0° |
| H74 | C43 | C45 | H78 | 59.4° | 59.9° |
| H74 | C43 | C45 | H79 | 60.7° | 180.0° |
| H74 | C43 | C45 | H80 | 179.3° | 60.1° |
| H75 | C44 | H76 | H77 | 120.0° | 120.0° |
| H78 | C45 | H79 | H80 | 120.0° | 120.0° |
| C46 | N17 | H81 | C41 | 180.0° | 179.6° |
| N17 | C46 | C47 | C48 | 123.9° | 119.1° |
| N17 | C46 | C47 | H82 | 119.8° | 121.0° |
| N17 | C46 | C48 | H82 | 117.2° | 120.6° |
| N17 | C46 | C47 | O12 | 29.2° | 20.0° |
| N17 | C46 | C48 | S2 | 62.9° | 179.4° |
| N17 | C46 | C48 | H83 | 57.8° | 60.4° |
| N17 | C46 | C48 | H84 | 176.4° | 59.5° |
| N17 | C46 | C47 | N18 | 151.1° | 160.0° |
| H81 | N17 | C46 | C47 | 67.3° | 64.2° |
| H81 | N17 | C46 | C48 | 56.6° | 55.7° |
| H81 | N17 | C46 | H82 | 173.3° | 175.7° |
| C47 | C46 | C48 | H82 | 116.4° | 119.8° |
| C46 | C47 | O12 | N18 | 179.6° | 179.9° |
| C47 | C46 | C48 | S2 | 170.7° | 59.8° |
| C47 | C46 | C48 | H83 | 68.6° | 179.9° |
| C47 | C46 | C48 | H84 | 50.0° | 60.1° |
| C46 | C47 | N18 | C49 | 179.7° | 180.0° |
| C46 | C47 | N18 | H85 | 0.3° | 0.1° |
| C47 | C46 | N17 | C41 | 112.7° | 116.2° |
| C48 | C46 | C47 | O12 | 94.6° | 99.1° |
| C46 | C48 | S2 | H83 | 120.7° | 120.1° |
| C46 | C48 | S2 | H84 | 120.7° | 119.6° |
| C46 | C48 | H83 | H84 | 117.8° | 119.6° |
| C46 | C48 | S2 | S1 | 81.3° | 176.4° |
| C48 | C46 | N17 | C41 | 123.4° | 124.0° |
| C48 | C46 | C47 | N18 | 85.1° | 81.0° |
| H82 | C46 | C47 | O12 | 149.0° | 140.9° |
| H82 | C46 | C48 | S2 | 54.3° | 60.0° |
| H82 | C46 | C48 | H83 | 175.0° | 60.1° |
| H82 | C46 | C48 | H84 | 66.4° | 179.9° |
| H82 | C46 | N17 | C41 | 6.7° | 4.0° |
| H82 | C46 | C47 | N18 | 31.3° | 39.0° |
| O12 | C47 | N18 | C49 | 0.1° | 0.1° |
| O12 | C47 | N18 | H85 | 180.0° | 180.0° |
| S2 | C48 | H83 | H84 | 117.8° | 120.4° |
| H83 | C48 | S2 | S1 | 158.0° | 56.3° |
| H84 | C48 | S2 | S1 | 39.4° | 64.0° |
| C49 | N18 | H85 | C47 | 180.0° | 179.9° |
| N18 | C49 | C50 | C51 | 124.5° | 120.0° |
| N18 | C49 | C50 | H86 | 119.2° | 120.0° |
| N18 | C49 | C51 | H86 | 117.5° | 120.0° |
| N18 | C49 | C50 | O13 | 5.3° | 20.3° |
| N18 | C49 | C51 | C52 | 63.2° | 65.8° |
| N18 | C49 | C51 | H87 | 57.4° | 54.2° |
| N18 | C49 | C51 | H88 | 176.2° | 174.2° |
| N18 | C49 | C50 | N19 | 71.5° | 159.7° |
| H85 | N18 | C49 | C50 | 49.4° | 24.9° |
| H85 | N18 | C49 | C51 | 74.8° | 95.0° |
| H85 | N18 | C49 | H86 | 168.2° | 145.0° |
| C50 | C49 | C51 | H86 | 116.4° | 120.0° |
| C49 | C50 | O13 | N19 | 47.9° | 180.0° |
| C50 | C49 | C51 | C52 | 170.7° | 174.3° |
| C50 | C49 | C51 | H87 | 68.7° | 65.8° |
| C50 | C49 | C51 | H88 | 50.1° | 54.2° |
| C49 | C50 | N19 | C58 | 90.0° | 174.9° |
| C49 | C50 | N19 | C62 | 90.0° | 5.4° |
| C50 | C49 | N18 | C47 | 130.6° | 155.0° |
| C51 | C49 | C50 | O13 | 119.1° | 99.7° |
| C49 | C51 | C52 | H87 | 120.6° | 119.9° |
| C49 | C51 | C52 | H88 | 120.6° | 120.0° |
| C49 | C51 | H87 | H88 | 118.1° | 120.0° |
| C49 | C51 | C52 | C53 | 80.2° | 90.0° |
| C49 | C51 | C52 | C54 | 99.4° | 90.3° |
| C51 | C49 | N18 | C47 | 105.2° | 85.0° |
| C51 | C49 | C50 | N19 | 53.0° | 80.3° |
| H86 | C49 | C50 | O13 | 124.5° | 140.3° |
| H86 | C49 | C51 | C52 | 54.3° | 54.2° |
| H86 | C49 | C51 | H87 | 174.9° | 174.2° |
| H86 | C49 | C51 | H88 | 66.3° | 65.8° |
| H86 | C49 | N18 | C47 | 11.8° | 35.0° |
| H86 | C49 | C50 | N19 | 169.3° | 39.7° |
| O13 | C50 | N19 | C58 | 90.0° | 5.1° |
| O13 | C50 | N19 | C62 | 90.0° | 174.6° |
| C52 | C51 | H87 | H88 | 118.1° | 120.1° |
| C51 | C52 | C53 | C54 | 179.6° | 179.7° |
| C51 | C52 | C53 | C55 | 179.7° | 180.0° |
| C51 | C52 | C53 | H89 | 0.3° | 0.0° |
| C51 | C52 | C54 | C56 | 179.7° | 180.0° |
| C51 | C52 | C54 | H90 | 0.3° | 0.0° |
| H87 | C51 | C52 | C53 | 159.1° | 29.9° |
| H87 | C51 | C52 | C54 | 21.2° | 149.7° |
| H88 | C51 | C52 | C53 | 40.3° | 150.0° |
| H88 | C51 | C52 | C54 | 140.0° | 29.7° |
| C52 | C53 | C55 | H89 | 180.0° | 180.0° |
| C53 | C52 | C54 | C56 | 0.1° | 0.3° |
| C53 | C52 | C54 | H90 | 180.0° | 179.7° |
| C52 | C53 | C55 | C57 | 0.2° | 0.1° |
| C52 | C53 | C55 | H91 | 179.8° | 179.9° |
| C54 | C52 | C53 | C55 | 0.1° | 0.3° |
| C54 | C52 | C53 | H89 | 179.9° | 179.7° |
| C52 | C54 | C56 | H90 | 180.0° | 180.0° |
| C52 | C54 | C56 | C57 | 0.2° | 0.1° |
| C52 | C54 | C56 | H92 | 179.8° | 180.0° |
| C53 | C55 | C57 | H91 | 180.0° | 180.0° |
| C53 | C55 | C57 | C56 | 0.4° | 0.2° |
| C53 | C55 | C57 | H93 | 179.6° | 180.0° |
| H89 | C53 | C55 | C57 | 179.8° | 179.9° |
| H89 | C53 | C55 | H91 | 0.2° | 0.1° |
| C54 | C56 | C57 | C55 | 0.3° | 0.1° |
| C54 | C56 | C57 | H92 | 180.0° | 179.9° |
| C54 | C56 | C57 | H93 | 179.6° | 180.0° |
| H90 | C54 | C56 | C57 | 179.8° | 179.9° |
| H90 | C54 | C56 | H92 | 0.2° | 0.0° |
| C55 | C57 | C56 | H93 | 180.0° | 179.9° |
| C55 | C57 | C56 | H92 | 179.7° | 179.7° |
| H91 | C55 | C57 | C56 | 179.6° | 179.8° |
| H91 | C55 | C57 | H93 | 0.4° | 0.0° |
| H92 | C56 | C57 | H93 | 0.4° | 0.1° |
| C58 | N19 | C62 | C50 | 90.0° | 179.7° |
| N19 | C58 | C59 | C60 | 90.0° | 117.8° |
| N19 | C58 | C59 | H94 | 90.0° | 121.1° |
| N19 | C58 | C60 | H94 | 90.0° | 119.5° |
| N19 | C58 | C59 | O14 | 90.0° | 0.0° |
| N19 | C58 | C60 | C61 | 90.0° | 22.2° |
| N19 | C58 | C60 | H95 | 90.0° | 140.5° |
| N19 | C58 | C60 | H96 | 90.0° | 96.2° |
| C58 | N19 | C62 | C61 | 90.0° | 24.4° |
| C58 | N19 | C62 | H99 | 90.0° | 94.4° |
| C58 | N19 | C62 | H100 | 90.0° | 143.2° |
| N19 | C58 | C59 | N20 | 90.0° | 180.0° |
| C62 | N19 | C58 | C59 | 90.0° | 118.1° |
| C62 | N19 | C58 | C60 | 90.0° | 1.3° |
| C62 | N19 | C58 | H94 | 90.0° | 120.9° |
| N19 | C62 | C61 | C60 | 90.0° | 37.3° |
| N19 | C62 | C61 | H99 | 90.0° | 118.8° |
| N19 | C62 | C61 | H100 | 90.0° | 118.7° |
| N19 | C62 | C61 | H97 | 90.0° | 80.8° |
| N19 | C62 | C61 | H98 | 90.0° | 155.3° |
| N19 | C62 | H99 | H100 | 90.0° | 122.3° |
| C59 | C58 | C60 | H94 | 90.0° | 121.1° |
| C58 | C59 | O14 | N20 | 90.0° | 180.0° |
| C59 | C58 | C60 | C61 | 90.0° | 141.6° |
| C59 | C58 | C60 | H95 | 90.0° | 100.1° |
| C59 | C58 | C60 | H96 | 90.0° | 23.2° |
| C58 | C59 | N20 | C63 | 90.0° | 180.0° |
| C58 | C59 | N20 | H101 | 90.0° | 0.0° |
| C59 | C58 | N19 | C50 | 90.0° | 61.6° |
| C60 | C58 | C59 | O14 | 90.0° | 117.8° |
| C58 | C60 | C61 | H95 | 90.0° | 118.3° |
| C58 | C60 | C61 | H96 | 90.0° | 118.4° |
| C58 | C60 | H95 | H96 | 90.0° | 123.3° |
| C58 | C60 | C61 | C62 | 90.0° | 35.7° |
| C58 | C60 | C61 | H97 | 90.0° | 82.5° |
| C58 | C60 | C61 | H98 | 90.0° | 153.6° |
| C60 | C58 | N19 | C50 | 90.0° | 179.0° |
| C60 | C58 | C59 | N20 | 90.0° | 62.2° |
| H94 | C58 | C59 | O14 | 90.0° | 121.0° |
| H94 | C58 | C60 | C61 | 90.0° | 97.3° |
| H94 | C58 | C60 | H95 | 90.0° | 21.0° |
| H94 | C58 | C60 | H96 | 90.0° | 144.3° |
| H94 | C58 | N19 | C50 | 90.0° | 59.4° |
| H94 | C58 | C59 | N20 | 90.0° | 58.9° |
| O14 | C59 | N20 | C63 | 90.0° | 0.0° |
| O14 | C59 | N20 | H101 | 90.0° | 180.0° |
| C61 | C60 | H95 | H96 | 90.0° | 123.2° |
| C60 | C61 | C62 | H97 | 90.0° | 118.1° |
| C60 | C61 | C62 | H98 | 90.0° | 118.0° |
| C60 | C61 | H97 | H98 | 90.0° | 123.9° |
| C60 | C61 | C62 | H99 | 90.0° | 81.5° |
| C60 | C61 | C62 | H100 | 90.0° | 156.0° |
| H95 | C60 | C61 | C62 | 90.0° | 154.0° |
| H95 | C60 | C61 | H97 | 90.0° | 35.8° |
| H95 | C60 | C61 | H98 | 90.0° | 88.1° |
| H96 | C60 | C61 | C62 | 90.0° | 82.7° |
| H96 | C60 | C61 | H97 | 90.0° | 159.1° |
| H96 | C60 | C61 | H98 | 90.0° | 35.2° |
| C62 | C61 | H97 | H98 | 90.0° | 123.9° |
| C61 | C62 | H99 | H100 | 90.0° | 122.3° |
| C61 | C62 | N19 | C50 | 90.0° | 155.9° |
| H97 | C61 | C62 | H99 | 90.0° | 160.4° |
| H97 | C61 | C62 | H100 | 90.0° | 37.9° |
| H98 | C61 | C62 | H99 | 90.0° | 36.4° |
| H98 | C61 | C62 | H100 | 90.0° | 86.0° |
| H99 | C62 | N19 | C50 | 90.0° | 85.3° |
| H100 | C62 | N19 | C50 | 90.0° | 37.2° |
| C63 | N20 | H101 | C59 | 90.0° | 180.0° |
| N20 | C63 | C64 | C65 | 90.0° | 120.0° |
| N20 | C63 | C64 | H102 | 90.0° | 119.9° |
| N20 | C63 | C65 | H102 | 90.0° | 119.9° |
| N20 | C63 | C64 | O15 | 90.0° | 0.1° |
| N20 | C63 | C64 | O18 | 90.0° | 180.0° |
| N20 | C63 | C65 | C66 | 90.0° | 65.0° |
| N20 | C63 | C65 | H103 | 90.0° | 175.0° |
| N20 | C63 | C65 | H104 | 90.0° | 55.0° |
| H101 | N20 | C63 | C64 | 90.0° | 95.0° |
| H101 | N20 | C63 | C65 | 90.0° | 25.0° |
| H101 | N20 | C63 | H102 | 90.0° | 145.0° |
| C64 | C63 | C65 | H102 | 90.0° | 120.0° |
| C63 | C64 | O15 | O18 | 90.0° | 179.9° |
| C64 | C63 | C65 | C66 | 90.0° | 175.0° |
| C64 | C63 | C65 | H103 | 90.0° | 55.0° |
| C64 | C63 | C65 | H104 | 90.0° | 65.0° |
| C63 | C64 | O18 | H106 | 90.0° | 180.0° |
| C64 | C63 | N20 | C59 | 90.0° | 85.0° |
| C65 | C63 | C64 | O15 | 90.0° | 119.9° |
| C65 | C63 | C64 | O18 | 90.0° | 59.9° |
| C63 | C65 | C66 | H103 | 90.0° | 120.0° |
| C63 | C65 | C66 | H104 | 90.0° | 119.9° |
| C63 | C65 | H103 | H104 | 90.0° | 119.9° |
| C63 | C65 | C66 | O16 | 90.0° | 0.0° |
| C63 | C65 | C66 | O17 | 90.0° | 180.0° |
| C65 | C63 | N20 | C59 | 90.0° | 155.0° |
| H102 | C63 | C64 | O15 | 90.0° | 120.0° |
| H102 | C63 | C64 | O18 | 90.0° | 60.1° |
| H102 | C63 | C65 | C66 | 90.0° | 55.0° |
| H102 | C63 | C65 | H103 | 90.0° | 65.1° |
| H102 | C63 | C65 | H104 | 90.0° | 175.0° |
| H102 | C63 | N20 | C59 | 90.0° | 35.0° |
| O15 | C64 | O18 | H106 | 90.0° | 0.1° |
| C66 | C65 | H103 | H104 | 90.0° | 120.0° |
| C65 | C66 | O16 | O17 | 90.0° | 180.0° |
| C65 | C66 | O17 | H105 | 90.0° | 179.9° |
| H103 | C65 | C66 | O16 | 90.0° | 120.0° |
| H103 | C65 | C66 | O17 | 90.0° | 60.0° |
| H104 | C65 | C66 | O16 | 90.0° | 120.0° |
| H104 | C65 | C66 | O17 | 90.0° | 60.0° |
| O16 | C66 | O17 | H105 | 90.0° | 0.0° |
