PRD_000846
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.47Å | 0.00Å | |
| N1 | H1 | sing | 1.01Å | 0.00Å | |
| N1 | H2 | sing | 1.01Å | 0.00Å | |
| C1 | C2 | sing | 1.51Å | 0.00Å | |
| C1 | H3 | sing | 1.09Å | 0.00Å | |
| C1 | H4 | sing | 1.09Å | 0.00Å | |
| C2 | O1 | doub | 1.21Å | 0.00Å | |
| N2 | C3 | sing | 1.46Å | 1.46Å | |
| N2 | H5 | sing | 0.97Å | 1.00Å | |
| C3 | C4 | sing | 1.51Å | 1.54Å | |
| C3 | C5 | sing | 1.53Å | 1.54Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | O2 | doub | 1.21Å | 1.24Å | |
| 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 | 1.47Å | 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 | 1.47Å | 1.46Å | |
| N6 | H18 | sing | 0.97Å | 1.00Å | |
| C9 | C10 | sing | 1.51Å | 1.53Å | |
| C9 | C11 | sing | 1.53Å | 1.53Å | |
| C9 | H19 | sing | 1.09Å | 1.10Å | |
| C10 | O3 | doub | 1.21Å | 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 | 1.48Å | 1.47Å | |
| N7 | H22 | sing | 0.97Å | 1.00Å | |
| C12 | C13 | sing | 1.51Å | 1.53Å | |
| C12 | C14 | sing | 1.53Å | 1.54Å | |
| C12 | H23 | sing | 1.09Å | 1.10Å | |
| C13 | O4 | doub | 1.21Å | 1.24Å | |
| C14 | O5 | sing | 1.43Å | 1.43Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| 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 | 1.48Å | 1.47Å | |
| N8 | H29 | sing | 0.97Å | 1.00Å | |
| C16 | C17 | sing | 1.51Å | 1.53Å | |
| C16 | C18 | sing | 1.53Å | 1.53Å | |
| C16 | H30 | sing | 1.09Å | 1.10Å | |
| C17 | O6 | doub | 1.21Å | 1.23Å | |
| 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 | 1.51Å | |
| 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 | 1.47Å | |
| N10 | H42 | sing | 0.97Å | 1.00Å | |
| C22 | C23 | sing | 1.51Å | 1.53Å | |
| C22 | C24 | sing | 1.53Å | 1.53Å | |
| C22 | H43 | sing | 1.09Å | 1.10Å | |
| C23 | O7 | doub | 1.21Å | 1.23Å | |
| C24 | O8 | sing | 1.43Å | 1.42Å | |
| C24 | H44 | sing | 1.09Å | 1.10Å | |
| C24 | H45 | sing | 1.09Å | 1.10Å | |
| O8 | H46 | sing | 0.97Å | 0.95Å | |
| O9 | C25 | doub | 1.21Å | 1.23Å | |
| C25 | C26 | sing | 1.51Å | 1.51Å | |
| C26 | C27 | sing | 1.53Å | 1.52Å | |
| C26 | N11 | sing | 1.46Å | 1.48Å | |
| N11 | C28 | sing | 1.35Å | 1.32Å | Aromatic |
| N11 | N13 | sing | 1.29Å | 1.40Å | Aromatic |
| C28 | C29 | doub | 1.35Å | 1.39Å | Aromatic |
| C28 | C30 | sing | 1.51Å | 1.48Å | |
| C29 | N12 | sing | 1.34Å | 1.36Å | Aromatic |
| N12 | N13 | doub | 1.29Å | 1.41Å | Aromatic |
| C30 | N14 | sing | 1.47Å | 1.46Å | |
| C30 | C31 | sing | 1.53Å | 1.53Å | |
| C31 | C32 | sing | 1.53Å | 1.52Å | |
| C31 | C33 | sing | 1.53Å | 1.52Å | |
| C33 | C34 | sing | 1.53Å | 1.51Å | |
| C26 | H47 | sing | 1.09Å | 1.10Å | |
| C27 | H48 | sing | 1.09Å | 1.10Å | |
| C27 | H49 | sing | 1.09Å | 1.10Å | |
| C27 | H50 | sing | 1.09Å | 1.10Å | |
| C29 | H51 | sing | 1.08Å | 1.08Å | |
| C30 | H52 | sing | 1.09Å | 1.10Å | |
| N14 | H53 | sing | 0.97Å | 1.00Å | |
| C31 | H54 | sing | 1.09Å | 1.10Å | |
| C32 | H55 | sing | 1.09Å | 1.10Å | |
| C32 | H56 | sing | 1.09Å | 1.10Å | |
| C32 | H57 | sing | 1.09Å | 1.10Å | |
| C33 | H58 | sing | 1.09Å | 1.10Å | |
| C33 | H59 | sing | 1.09Å | 1.10Å | |
| C34 | H60 | sing | 1.09Å | 1.10Å | |
| C34 | H61 | sing | 1.09Å | 1.10Å | |
| C34 | H62 | sing | 1.09Å | 1.10Å | |
| N15 | C35 | sing | 1.47Å | 1.47Å | |
| N15 | C39 | sing | 1.47Å | 1.46Å | |
| C35 | C36 | sing | 1.51Å | 1.53Å | |
| C35 | C37 | sing | 1.54Å | 1.53Å | |
| C35 | H63 | sing | 1.08Å | 1.10Å | |
| C36 | O10 | doub | 1.21Å | 1.24Å | |
| C37 | C38 | sing | 1.54Å | 1.49Å | |
| C37 | H64 | sing | 1.09Å | 1.10Å | |
| C37 | H65 | sing | 1.09Å | 1.10Å | |
| C38 | C39 | sing | 1.54Å | 1.50Å | |
| 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 | 1.46Å | |
| N16 | H70 | sing | 0.97Å | 1.00Å | |
| C40 | C41 | sing | 1.51Å | 1.52Å | |
| 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 | 1.53Å | |
| C42 | C44 | sing | 1.53Å | 1.52Å | |
| C42 | H72 | sing | 1.09Å | 1.10Å | |
| C43 | C45 | sing | 1.53Å | 1.51Å | |
| 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 | 1.46Å | |
| 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 | 1.24Å | |
| C48 | S2 | sing | 1.82Å | 1.81Å | |
| C48 | H83 | sing | 1.09Å | 1.10Å | |
| C48 | H84 | sing | 1.09Å | 1.10Å | |
| N18 | C49 | sing | 1.47Å | 1.46Å | |
| 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 | 1.51Å | |
| C51 | H87 | sing | 1.09Å | 1.10Å | |
| C51 | H88 | sing | 1.09Å | 1.10Å | |
| C52 | C53 | doub | 1.38Å | 1.39Å | 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 | 28.17Å | |
| C4 | N6 | sing | 1.35Å | 1.33Å | |
| C10 | N7 | sing | 1.37Å | 1.33Å | |
| S1 | S2 | sing | 2.05Å | 2.04Å | |
| C13 | N8 | sing | 1.36Å | 1.33Å | |
| C17 | N10 | sing | 1.37Å | 1.33Å | |
| C23 | N14 | sing | 1.36Å | 1.34Å | |
| C25 | N15 | sing | 1.35Å | 1.35Å | |
| C36 | N16 | sing | 1.36Å | 1.33Å | |
| C41 | N17 | sing | 1.36Å | 1.33Å | |
| C47 | N18 | sing | 1.35Å | 1.33Å | |
| C50 | N19 | sing | 1.35Å | 30.48Å | |
| C59 | N20 | sing | 1.35Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | H1 | 90.0° | 111.0° |
| C1 | N1 | H2 | 90.0° | 111.0° |
| N1 | C1 | C2 | 90.0° | 109.5° |
| N1 | C1 | H3 | 90.0° | 109.4° |
| N1 | C1 | H4 | 90.0° | 109.5° |
| H1 | N1 | H2 | 90.0° | 111.0° |
| C2 | C1 | H3 | 90.0° | 109.5° |
| C2 | C1 | H4 | 90.0° | 109.5° |
| C1 | C2 | O1 | 90.0° | 120.0° |
| C1 | C2 | N2 | 90.0° | 120.0° |
| H3 | C1 | H4 | 90.0° | 109.5° |
| O1 | C2 | N2 | 90.0° | 120.0° |
| C3 | N2 | H5 | 177.9° | 120.0° |
| N2 | C3 | C4 | 110.1° | 109.5° |
| N2 | C3 | C5 | 111.7° | 109.4° |
| N2 | C3 | H6 | 108.2° | 109.5° |
| C3 | N2 | C2 | 4.1° | 120.0° |
| H5 | N2 | C2 | 177.9° | 120.0° |
| C4 | C3 | C5 | 112.1° | 109.5° |
| C4 | C3 | H6 | 107.3° | 109.5° |
| C3 | C4 | O2 | 121.2° | 120.0° |
| C3 | C4 | N6 | 115.7° | 120.0° |
| C5 | C3 | H6 | 107.2° | 109.4° |
| C3 | C5 | C6 | 116.1° | 109.5° |
| C3 | C5 | H7 | 107.8° | 109.5° |
| C3 | C5 | H8 | 107.8° | 109.4° |
| O2 | C4 | N6 | 123.1° | 120.0° |
| C6 | C5 | H7 | 107.8° | 109.5° |
| C6 | C5 | H8 | 107.8° | 109.5° |
| C5 | C6 | C7 | 111.4° | 109.5° |
| C5 | C6 | H9 | 109.0° | 109.4° |
| C5 | C6 | H10 | 109.0° | 109.5° |
| H7 | C5 | H8 | 109.5° | 109.5° |
| C7 | C6 | H9 | 109.0° | 109.5° |
| C7 | C6 | H10 | 109.0° | 109.5° |
| C6 | C7 | N3 | 112.0° | 109.4° |
| C6 | C7 | H11 | 108.8° | 109.5° |
| C6 | C7 | H12 | 108.8° | 109.5° |
| H9 | C6 | H10 | 109.5° | 109.5° |
| N3 | C7 | H11 | 108.8° | 109.5° |
| N3 | C7 | H12 | 108.8° | 109.4° |
| C7 | N3 | C8 | 124.7° | 120.0° |
| C7 | N3 | H13 | 117.6° | 120.1° |
| H11 | C7 | H12 | 109.5° | 109.5° |
| C8 | N3 | H13 | 117.6° | 120.0° |
| N3 | C8 | N4 | 120.8° | 120.0° |
| N3 | C8 | N5 | 119.9° | 120.0° |
| N4 | C8 | N5 | 119.4° | 120.0° |
| C8 | N4 | H14 | 120.0° | 120.0° |
| C8 | N4 | H15 | 120.0° | 120.0° |
| C8 | N5 | H16 | 120.0° | 120.1° |
| C8 | N5 | H17 | 120.0° | 120.0° |
| H14 | N4 | H15 | 120.0° | 120.0° |
| H16 | N5 | H17 | 120.0° | 120.0° |
| C9 | N6 | H18 | 118.6° | 120.0° |
| N6 | C9 | C10 | 110.0° | 109.5° |
| N6 | C9 | C11 | 110.6° | 109.5° |
| N6 | C9 | H19 | 109.9° | 109.5° |
| C9 | N6 | C4 | 122.7° | 120.0° |
| H18 | N6 | C4 | 118.7° | 120.0° |
| C10 | C9 | C11 | 108.5° | 109.1° |
| C10 | C9 | H19 | 108.9° | 109.6° |
| C9 | C10 | O3 | 120.9° | 120.8° |
| C9 | C10 | N7 | 116.1° | 118.4° |
| C11 | C9 | H19 | 108.9° | 109.6° |
| C9 | C11 | S1 | 115.9° | 109.4° |
| C9 | C11 | H20 | 107.8° | 109.5° |
| C9 | C11 | H21 | 107.8° | 109.5° |
| O3 | C10 | N7 | 123.0° | 120.9° |
| S1 | C11 | H20 | 107.8° | 109.5° |
| S1 | C11 | H21 | 107.9° | 109.4° |
| C11 | S1 | S2 | 104.5° | 103.0° |
| H20 | C11 | H21 | 109.4° | 109.5° |
| C12 | N7 | H22 | 119.3° | 122.1° |
| N7 | C12 | C13 | 107.8° | 108.6° |
| N7 | C12 | C14 | 112.7° | 109.6° |
| N7 | C12 | H23 | 110.0° | 109.7° |
| C12 | N7 | C10 | 121.3° | 115.9° |
| H22 | N7 | C10 | 119.4° | 122.1° |
| C13 | C12 | C14 | 108.1° | 109.6° |
| C13 | C12 | H23 | 109.2° | 109.5° |
| C12 | C13 | O4 | 120.9° | 120.2° |
| C12 | C13 | N8 | 116.9° | 119.6° |
| C14 | C12 | H23 | 109.0° | 109.8° |
| C12 | C14 | O5 | 109.1° | 109.5° |
| C12 | C14 | C15 | 111.8° | 109.4° |
| C12 | C14 | H24 | 108.0° | 109.4° |
| O4 | C13 | N8 | 122.1° | 120.2° |
| O5 | C14 | C15 | 110.2° | 109.5° |
| O5 | C14 | H24 | 109.4° | 109.5° |
| C14 | O5 | H25 | 109.5° | 114.0° |
| C15 | C14 | H24 | 108.2° | 109.5° |
| C14 | C15 | H26 | 109.5° | 109.5° |
| C14 | C15 | H27 | 109.5° | 109.5° |
| C14 | C15 | H28 | 109.4° | 109.5° |
| H26 | C15 | H27 | 109.4° | 109.4° |
| H26 | C15 | H28 | 109.5° | 109.5° |
| H27 | C15 | H28 | 109.5° | 109.5° |
| C16 | N8 | H29 | 119.7° | 121.7° |
| N8 | C16 | C17 | 113.7° | 109.7° |
| N8 | C16 | C18 | 110.6° | 109.5° |
| N8 | C16 | H30 | 106.9° | 109.4° |
| C16 | N8 | C13 | 120.7° | 116.6° |
| H29 | N8 | C13 | 119.7° | 121.6° |
| C17 | C16 | C18 | 112.7° | 109.4° |
| C17 | C16 | H30 | 106.2° | 109.4° |
| C16 | C17 | O6 | 121.6° | 120.6° |
| C16 | C17 | N10 | 115.1° | 118.8° |
| C18 | C16 | H30 | 106.2° | 109.4° |
| C16 | C18 | C19 | 110.5° | 109.5° |
| C16 | C18 | H31 | 109.2° | 109.5° |
| C16 | C18 | H32 | 109.2° | 109.4° |
| O6 | C17 | N10 | 123.3° | 120.6° |
| C19 | C18 | H31 | 109.3° | 109.4° |
| C19 | C18 | H32 | 109.2° | 109.5° |
| C18 | C19 | C20 | 112.5° | 109.5° |
| C18 | C19 | H33 | 108.7° | 109.5° |
| C18 | C19 | H34 | 108.7° | 109.5° |
| H31 | C18 | H32 | 109.5° | 109.5° |
| C20 | C19 | H33 | 108.7° | 109.4° |
| C20 | C19 | H34 | 108.7° | 109.5° |
| C19 | C20 | C21 | 109.1° | 109.5° |
| C19 | C20 | H35 | 109.5° | 109.5° |
| C19 | C20 | H36 | 109.6° | 109.4° |
| H33 | C19 | H34 | 109.5° | 109.4° |
| C21 | C20 | H35 | 109.6° | 109.4° |
| C21 | C20 | H36 | 109.5° | 109.5° |
| C20 | C21 | N9 | 111.2° | 109.5° |
| C20 | C21 | H37 | 109.0° | 109.5° |
| C20 | C21 | H38 | 109.1° | 109.5° |
| H35 | C20 | H36 | 109.5° | 109.5° |
| N9 | C21 | H37 | 109.1° | 109.4° |
| N9 | C21 | H38 | 109.0° | 109.5° |
| C21 | N9 | H39 | 109.5° | 109.4° |
| C21 | N9 | H40 | 109.5° | 109.5° |
| C21 | N9 | H41 | 109.4° | 109.5° |
| H37 | C21 | H38 | 109.4° | 109.4° |
| H39 | N9 | H40 | 109.4° | 109.5° |
| H39 | N9 | H41 | 109.5° | 109.5° |
| H40 | N9 | H41 | 109.5° | 109.4° |
| C22 | N10 | H42 | 118.4° | 122.0° |
| N10 | C22 | C23 | 112.2° | 108.9° |
| N10 | C22 | C24 | 110.2° | 109.6° |
| N10 | C22 | H43 | 108.5° | 109.5° |
| C22 | N10 | C17 | 123.1° | 116.1° |
| H42 | N10 | C17 | 118.4° | 122.0° |
| C23 | C22 | C24 | 110.3° | 109.6° |
| C23 | C22 | H43 | 107.7° | 109.5° |
| C22 | C23 | O7 | 119.8° | 120.8° |
| C22 | C23 | N14 | 115.5° | 118.5° |
| C24 | C22 | H43 | 107.7° | 109.7° |
| C22 | C24 | O8 | 111.6° | 109.5° |
| C22 | C24 | H44 | 109.0° | 109.5° |
| C22 | C24 | H45 | 108.9° | 109.5° |
| O7 | C23 | N14 | 124.6° | 120.7° |
| O8 | C24 | H44 | 108.9° | 109.5° |
| O8 | C24 | H45 | 108.9° | 109.5° |
| C24 | O8 | H46 | 109.5° | 114.0° |
| H44 | C24 | H45 | 109.5° | 109.5° |
| O9 | C25 | C26 | 119.3° | 120.0° |
| O9 | C25 | N15 | 121.0° | 120.1° |
| C25 | C26 | C27 | 110.9° | 109.3° |
| C25 | C26 | N11 | 107.1° | 110.2° |
| C25 | C26 | H47 | 109.5° | 109.3° |
| C26 | C25 | N15 | 119.6° | 119.9° |
| C27 | C26 | N11 | 109.7° | 109.4° |
| C27 | C26 | H47 | 109.4° | 109.2° |
| C26 | C27 | H48 | 109.5° | 109.5° |
| C26 | C27 | H49 | 109.5° | 109.5° |
| C26 | C27 | H50 | 109.5° | 109.4° |
| C26 | N11 | C28 | 132.9° | 126.1° |
| C26 | N11 | N13 | 117.5° | 125.7° |
| N11 | C26 | H47 | 110.0° | 109.4° |
| C28 | N11 | N13 | 109.6° | 108.2° |
| N11 | C28 | C29 | 109.8° | 106.3° |
| N11 | C28 | C30 | 132.2° | 126.6° |
| N11 | N13 | N12 | 104.7° | 110.1° |
| C29 | C28 | C30 | 118.0° | 127.1° |
| C28 | C29 | N12 | 106.5° | 106.6° |
| C28 | C29 | H51 | 126.8° | 126.7° |
| C28 | C30 | N14 | 108.3° | 109.4° |
| C28 | C30 | C31 | 109.9° | 109.4° |
| C28 | C30 | H52 | 108.6° | 109.5° |
| C29 | N12 | N13 | 109.4° | 108.8° |
| N12 | C29 | H51 | 126.8° | 126.7° |
| N14 | C30 | C31 | 113.1° | 109.5° |
| N14 | C30 | H52 | 108.9° | 109.5° |
| C30 | N14 | H53 | 118.5° | 121.6° |
| C30 | N14 | C23 | 123.0° | 116.8° |
| C30 | C31 | C32 | 110.0° | 109.5° |
| C30 | C31 | C33 | 111.8° | 109.5° |
| C31 | C30 | H52 | 108.0° | 109.5° |
| C30 | C31 | H54 | 108.4° | 109.4° |
| C32 | C31 | C33 | 109.9° | 109.5° |
| C32 | C31 | H54 | 108.4° | 109.5° |
| C31 | C32 | H55 | 109.5° | 109.5° |
| C31 | C32 | H56 | 109.5° | 109.5° |
| C31 | C32 | H57 | 109.5° | 109.5° |
| C31 | C33 | C34 | 110.0° | 109.5° |
| C33 | C31 | H54 | 108.4° | 109.4° |
| C31 | C33 | H58 | 109.4° | 109.5° |
| C31 | C33 | H59 | 109.3° | 109.4° |
| C34 | C33 | H58 | 109.3° | 109.5° |
| C34 | C33 | H59 | 109.3° | 109.4° |
| C33 | C34 | H60 | 109.5° | 109.5° |
| C33 | C34 | H61 | 109.5° | 109.4° |
| C33 | C34 | H62 | 109.5° | 109.5° |
| H48 | C27 | H49 | 109.5° | 109.5° |
| H48 | C27 | H50 | 109.5° | 109.5° |
| H49 | C27 | H50 | 109.4° | 109.5° |
| H53 | N14 | C23 | 118.5° | 121.6° |
| H55 | C32 | H56 | 109.5° | 109.5° |
| H55 | C32 | H57 | 109.4° | 109.5° |
| H56 | C32 | H57 | 109.5° | 109.5° |
| H58 | C33 | H59 | 109.5° | 109.4° |
| H60 | C34 | H61 | 109.5° | 109.5° |
| H60 | C34 | H62 | 109.5° | 109.5° |
| H61 | C34 | H62 | 109.5° | 109.5° |
| C35 | N15 | C39 | 110.3° | 108.7° |
| N15 | C35 | C36 | 115.3° | 109.7° |
| N15 | C35 | C37 | 106.2° | 107.1° |
| N15 | C35 | H63 | 108.8° | 110.2° |
| C35 | N15 | C25 | 122.4° | 126.1° |
| N15 | C39 | C38 | 105.6° | 108.4° |
| N15 | C39 | H68 | 110.4° | 109.7° |
| N15 | C39 | H69 | 110.4° | 109.8° |
| C39 | N15 | C25 | 127.3° | 125.2° |
| C36 | C35 | C37 | 110.3° | 109.2° |
| C36 | C35 | H63 | 108.0° | 111.2° |
| C35 | C36 | O10 | 120.3° | 120.1° |
| C35 | C36 | N16 | 115.9° | 119.8° |
| C37 | C35 | H63 | 108.0° | 109.5° |
| C35 | C37 | C38 | 104.8° | 105.4° |
| C35 | C37 | H64 | 110.6° | 110.3° |
| C35 | C37 | H65 | 110.6° | 110.2° |
| O10 | C36 | N16 | 123.8° | 120.1° |
| C38 | C37 | H64 | 110.6° | 110.3° |
| C38 | C37 | H65 | 110.6° | 110.3° |
| C37 | C38 | C39 | 106.8° | 105.9° |
| C37 | C38 | H66 | 110.1° | 110.1° |
| C37 | C38 | H67 | 110.2° | 110.2° |
| H64 | C37 | H65 | 109.5° | 110.3° |
| C39 | C38 | H66 | 110.1° | 110.2° |
| C39 | C38 | H67 | 110.1° | 110.2° |
| C38 | C39 | H68 | 110.4° | 109.6° |
| C38 | C39 | H69 | 110.4° | 109.7° |
| H66 | C38 | H67 | 109.5° | 110.2° |
| H68 | C39 | H69 | 109.5° | 109.6° |
| C40 | N16 | H70 | 118.4° | 122.3° |
| N16 | C40 | C41 | 107.9° | 109.3° |
| N16 | C40 | C42 | 112.5° | 109.5° |
| N16 | C40 | H71 | 109.5° | 109.5° |
| C40 | N16 | C36 | 123.2° | 115.4° |
| H70 | N16 | C36 | 118.4° | 122.3° |
| C41 | C40 | C42 | 109.9° | 109.5° |
| C41 | C40 | H71 | 108.6° | 109.5° |
| C40 | C41 | O11 | 121.0° | 120.7° |
| C40 | C41 | N17 | 115.3° | 118.6° |
| C42 | C40 | H71 | 108.3° | 109.5° |
| C40 | C42 | C43 | 110.5° | 109.5° |
| C40 | C42 | C44 | 110.1° | 109.5° |
| C40 | C42 | H72 | 108.2° | 109.5° |
| O11 | C41 | N17 | 123.7° | 120.7° |
| C43 | C42 | C44 | 111.4° | 109.5° |
| C43 | C42 | H72 | 108.3° | 109.5° |
| C42 | C43 | C45 | 113.8° | 109.5° |
| C42 | C43 | H73 | 108.3° | 109.5° |
| C42 | C43 | H74 | 108.4° | 109.5° |
| C44 | C42 | H72 | 108.4° | 109.5° |
| C42 | C44 | H75 | 109.5° | 109.5° |
| C42 | C44 | H76 | 109.5° | 109.5° |
| C42 | C44 | H77 | 109.5° | 109.4° |
| C45 | C43 | H73 | 108.4° | 109.5° |
| C45 | C43 | H74 | 108.4° | 109.4° |
| C43 | C45 | H78 | 109.5° | 109.5° |
| C43 | C45 | H79 | 109.5° | 109.5° |
| C43 | C45 | H80 | 109.5° | 109.4° |
| H73 | C43 | H74 | 109.5° | 109.5° |
| H75 | C44 | H76 | 109.5° | 109.5° |
| H75 | C44 | H77 | 109.4° | 109.5° |
| H76 | C44 | H77 | 109.5° | 109.5° |
| H78 | C45 | H79 | 109.5° | 109.5° |
| H78 | C45 | H80 | 109.5° | 109.5° |
| H79 | C45 | H80 | 109.4° | 109.4° |
| C46 | N17 | H81 | 118.9° | 121.6° |
| N17 | C46 | C47 | 113.0° | 109.6° |
| N17 | C46 | C48 | 109.9° | 108.6° |
| N17 | C46 | H82 | 108.2° | 109.6° |
| C46 | N17 | C41 | 122.3° | 116.9° |
| H81 | N17 | C41 | 118.9° | 121.6° |
| C47 | C46 | C48 | 110.7° | 109.6° |
| C47 | C46 | H82 | 107.4° | 109.7° |
| C46 | C47 | O12 | 120.9° | 120.0° |
| C46 | C47 | N18 | 115.5° | 120.0° |
| C48 | C46 | H82 | 107.4° | 109.6° |
| C46 | C48 | S2 | 113.9° | 109.3° |
| C46 | C48 | H83 | 108.4° | 109.5° |
| C46 | C48 | H84 | 108.4° | 109.5° |
| O12 | C47 | N18 | 123.6° | 120.0° |
| S2 | C48 | H83 | 108.3° | 109.5° |
| S2 | C48 | H84 | 108.3° | 109.5° |
| C48 | S2 | S1 | 102.1° | 103.1° |
| H83 | C48 | H84 | 109.5° | 109.5° |
| C49 | N18 | H85 | 118.5° | 120.0° |
| N18 | C49 | C50 | 111.7° | 109.5° |
| N18 | C49 | C51 | 110.1° | 109.5° |
| N18 | C49 | H86 | 108.8° | 109.5° |
| C49 | N18 | C47 | 123.0° | 120.0° |
| H85 | N18 | C47 | 118.5° | 120.0° |
| C50 | C49 | C51 | 110.1° | 109.4° |
| C50 | C49 | H86 | 108.0° | 109.5° |
| C49 | C50 | O13 | 120.8° | 120.0° |
| C49 | C50 | N19 | 44.8° | 120.0° |
| C51 | C49 | H86 | 108.0° | 109.5° |
| C49 | C51 | C52 | 113.8° | 109.4° |
| C49 | C51 | H87 | 108.4° | 109.5° |
| C49 | C51 | H88 | 108.4° | 109.5° |
| O13 | C50 | N19 | 82.9° | 120.0° |
| C52 | C51 | H87 | 108.4° | 109.4° |
| C52 | C51 | H88 | 108.4° | 109.5° |
| C51 | C52 | C53 | 120.7° | 120.0° |
| C51 | C52 | C54 | 120.5° | 120.0° |
| H87 | C51 | H88 | 109.5° | 109.5° |
| C53 | C52 | C54 | 118.7° | 120.0° |
| C52 | C53 | C55 | 120.7° | 120.0° |
| C52 | C53 | H89 | 119.7° | 120.0° |
| C52 | C54 | C56 | 120.8° | 120.0° |
| C52 | C54 | H90 | 119.6° | 120.0° |
| C55 | C53 | H89 | 119.6° | 120.0° |
| C53 | C55 | C57 | 119.9° | 120.0° |
| C53 | C55 | H91 | 120.0° | 120.0° |
| C56 | C54 | H90 | 119.6° | 120.0° |
| C54 | C56 | C57 | 119.8° | 120.0° |
| C54 | C56 | H92 | 120.1° | 120.0° |
| C57 | C55 | H91 | 120.0° | 120.0° |
| C55 | C57 | C56 | 120.0° | 120.0° |
| C55 | C57 | H93 | 120.0° | 120.0° |
| C57 | C56 | H92 | 120.1° | 120.0° |
| C56 | C57 | H93 | 120.0° | 120.0° |
| C58 | N19 | C62 | 90.0° | 108.6° |
| 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° | 125.7° |
| N19 | C62 | C61 | 90.0° | 104.7° |
| N19 | C62 | H99 | 90.0° | 110.4° |
| N19 | C62 | H100 | 90.0° | 110.4° |
| C62 | N19 | C50 | 90.0° | 125.7° |
| C59 | C58 | C60 | 90.0° | 109.9° |
| C59 | C58 | H94 | 90.0° | 109.8° |
| 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° | 102.9° |
| 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° | 110.8° |
| C60 | C61 | C62 | 90.0° | 101.5° |
| C60 | C61 | H97 | 90.0° | 111.1° |
| C60 | C61 | H98 | 90.0° | 111.0° |
| H95 | C60 | H96 | 90.0° | 110.7° |
| C62 | C61 | H97 | 90.0° | 111.2° |
| C62 | C61 | H98 | 90.0° | 110.9° |
| C61 | C62 | H99 | 90.0° | 110.5° |
| C61 | C62 | H100 | 90.0° | 110.3° |
| H97 | C61 | H98 | 90.0° | 110.9° |
| H99 | C62 | H100 | 90.0° | 110.4° |
| 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° | 109.5° |
| 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° | 109.4° |
| 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° | 109.5° |
| O15 | C64 | O18 | 90.0° | 120.0° |
| C64 | O18 | H106 | 90.0° | 117.0° |
| C66 | C65 | H103 | 90.0° | 109.4° |
| C66 | C65 | H104 | 90.0° | 109.4° |
| 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 | 90.0° | 123.9° |
| N1 | C1 | C2 | H3 | 90.0° | 120.0° |
| N1 | C1 | C2 | H4 | 90.0° | 120.0° |
| N1 | C1 | H3 | H4 | 90.0° | 119.9° |
| N1 | C1 | C2 | O1 | 90.0° | 0.0° |
| N1 | C1 | C2 | N2 | 90.0° | 179.9° |
| H1 | N1 | C1 | C2 | 90.0° | 56.1° |
| H1 | N1 | C1 | H3 | 90.0° | 176.1° |
| H1 | N1 | C1 | H4 | 90.0° | 63.9° |
| H2 | N1 | C1 | C2 | 90.0° | 180.0° |
| H2 | N1 | C1 | H3 | 90.0° | 59.9° |
| H2 | N1 | C1 | H4 | 90.0° | 60.0° |
| C2 | C1 | H3 | H4 | 90.0° | 120.0° |
| C1 | C2 | O1 | N2 | 90.0° | 179.9° |
| C1 | C2 | N2 | C3 | 90.0° | 175.0° |
| C1 | C2 | N2 | H5 | 90.0° | 4.9° |
| H3 | C1 | C2 | O1 | 90.0° | 120.0° |
| H3 | C1 | C2 | N2 | 90.0° | 60.0° |
| H4 | C1 | C2 | O1 | 90.0° | 120.0° |
| H4 | C1 | C2 | N2 | 90.0° | 60.1° |
| O1 | C2 | N2 | C3 | 90.0° | 5.1° |
| O1 | C2 | N2 | H5 | 90.0° | 175.0° |
| C3 | N2 | H5 | C2 | 179.5° | 179.9° |
| N2 | C3 | C4 | C5 | 125.0° | 120.0° |
| N2 | C3 | C4 | H6 | 117.5° | 120.0° |
| N2 | C3 | C5 | H6 | 118.4° | 120.0° |
| N2 | C3 | C4 | O2 | 52.8° | 4.9° |
| N2 | C3 | C5 | C6 | 64.5° | 69.5° |
| N2 | C3 | C5 | H7 | 174.6° | 50.6° |
| N2 | C3 | C5 | H8 | 56.5° | 170.5° |
| N2 | C3 | C4 | N6 | 125.3° | 175.1° |
| H5 | N2 | C3 | C4 | 17.9° | 99.9° |
| H5 | N2 | C3 | C5 | 107.3° | 20.1° |
| H5 | N2 | C3 | H6 | 134.9° | 140.1° |
| C4 | C3 | C5 | H6 | 117.5° | 120.0° |
| C3 | C4 | O2 | N6 | 178.0° | 180.0° |
| C4 | C3 | C5 | C6 | 59.6° | 170.5° |
| C4 | C3 | C5 | H7 | 61.3° | 69.5° |
| C4 | C3 | C5 | H8 | 179.4° | 50.5° |
| C3 | C4 | N6 | C9 | 178.7° | 175.0° |
| C3 | C4 | N6 | H18 | 1.3° | 5.0° |
| C4 | C3 | N2 | C2 | 162.3° | 80.0° |
| C5 | C3 | C4 | O2 | 72.2° | 124.9° |
| C3 | C5 | C6 | H7 | 121.0° | 120.0° |
| C3 | C5 | C6 | H8 | 120.9° | 120.0° |
| C3 | C5 | H7 | H8 | 117.0° | 120.0° |
| C3 | C5 | C6 | C7 | 155.0° | 175.0° |
| C3 | C5 | C6 | H9 | 84.7° | 55.0° |
| C3 | C5 | C6 | H10 | 34.8° | 65.0° |
| C5 | C3 | N2 | C2 | 72.4° | 160.0° |
| C5 | C3 | C4 | N6 | 109.7° | 55.1° |
| H6 | C3 | C4 | O2 | 170.3° | 115.2° |
| H6 | C3 | C5 | C6 | 177.2° | 50.5° |
| H6 | C3 | C5 | H7 | 56.2° | 170.6° |
| H6 | C3 | C5 | H8 | 61.9° | 69.5° |
| H6 | C3 | N2 | C2 | 45.4° | 40.1° |
| H6 | C3 | C4 | N6 | 7.8° | 64.8° |
| O2 | C4 | N6 | C9 | 0.6° | 5.0° |
| O2 | C4 | N6 | H18 | 179.4° | 175.0° |
| C6 | C5 | H7 | H8 | 117.0° | 120.0° |
| C5 | C6 | C7 | H9 | 120.3° | 119.9° |
| C5 | C6 | C7 | H10 | 120.3° | 120.0° |
| C5 | C6 | H9 | H10 | 119.1° | 120.0° |
| C5 | C6 | C7 | N3 | 151.1° | 180.0° |
| C5 | C6 | C7 | H11 | 30.8° | 60.0° |
| C5 | C6 | C7 | H12 | 88.5° | 60.0° |
| H7 | C5 | C6 | C7 | 34.1° | 65.0° |
| H7 | C5 | C6 | H9 | 154.4° | 175.0° |
| H7 | C5 | C6 | H10 | 86.2° | 55.0° |
| H8 | C5 | C6 | C7 | 84.0° | 55.0° |
| H8 | C5 | C6 | H9 | 36.3° | 65.0° |
| H8 | C5 | C6 | H10 | 155.7° | 175.0° |
| C7 | C6 | H9 | H10 | 119.1° | 120.1° |
| C6 | C7 | N3 | H11 | 120.4° | 120.0° |
| C6 | C7 | N3 | H12 | 120.4° | 120.0° |
| C6 | C7 | H11 | H12 | 118.9° | 120.0° |
| C6 | C7 | N3 | C8 | 153.0° | 180.0° |
| C6 | C7 | N3 | H13 | 27.0° | 0.0° |
| H9 | C6 | C7 | N3 | 88.6° | 60.0° |
| H9 | C6 | C7 | H11 | 151.1° | 180.0° |
| H9 | C6 | C7 | H12 | 31.8° | 59.9° |
| H10 | C6 | C7 | N3 | 30.8° | 60.0° |
| H10 | C6 | C7 | H11 | 89.5° | 60.0° |
| H10 | C6 | C7 | H12 | 151.2° | 180.0° |
| N3 | C7 | H11 | H12 | 118.8° | 120.0° |
| C7 | N3 | C8 | H13 | 180.0° | 180.0° |
| C7 | N3 | C8 | N4 | 0.1° | 0.0° |
| C7 | N3 | C8 | N5 | 179.7° | 180.0° |
| H11 | C7 | N3 | C8 | 32.6° | 60.0° |
| H11 | C7 | N3 | H13 | 147.4° | 120.0° |
| H12 | C7 | N3 | C8 | 86.6° | 60.0° |
| H12 | C7 | N3 | H13 | 93.4° | 120.0° |
| N3 | C8 | N4 | N5 | 179.6° | 180.0° |
| N3 | C8 | N4 | H14 | 179.6° | 0.1° |
| N3 | C8 | N4 | H15 | 0.4° | 180.0° |
| N3 | C8 | N5 | H16 | 179.6° | 0.0° |
| N3 | C8 | N5 | H17 | 0.4° | 180.0° |
| H13 | N3 | C8 | N4 | 179.9° | 180.0° |
| H13 | N3 | C8 | N5 | 0.3° | 0.0° |
| C8 | N4 | H14 | H15 | 180.0° | 179.9° |
| N4 | C8 | N5 | H16 | 0.0° | 179.9° |
| N4 | C8 | N5 | H17 | 180.0° | 0.0° |
| N5 | C8 | N4 | H14 | 0.0° | 180.0° |
| N5 | C8 | N4 | H15 | 180.0° | 0.0° |
| C8 | N5 | H16 | H17 | 180.0° | 180.0° |
| C9 | N6 | H18 | C4 | 180.0° | 180.0° |
| N6 | C9 | C10 | C11 | 121.1° | 119.8° |
| N6 | C9 | C10 | H19 | 120.5° | 120.2° |
| N6 | C9 | C11 | H19 | 120.8° | 120.2° |
| N6 | C9 | C10 | O3 | 28.8° | 158.1° |
| N6 | C9 | C11 | S1 | 56.0° | 129.7° |
| N6 | C9 | C11 | H20 | 65.0° | 9.7° |
| N6 | C9 | C11 | H21 | 176.9° | 110.4° |
| N6 | C9 | C10 | N7 | 151.2° | 22.1° |
| H18 | N6 | C9 | C10 | 50.9° | 100.0° |
| H18 | N6 | C9 | C11 | 68.9° | 19.6° |
| H18 | N6 | C9 | H19 | 170.8° | 139.8° |
| C10 | C9 | C11 | H19 | 118.4° | 120.0° |
| C9 | C10 | O3 | N7 | 180.0° | 179.9° |
| C10 | C9 | C11 | S1 | 176.7° | 110.5° |
| C10 | C9 | C11 | H20 | 55.8° | 129.5° |
| C10 | C9 | C11 | H21 | 62.3° | 9.5° |
| C9 | C10 | N7 | C12 | 165.5° | 180.0° |
| C9 | C10 | N7 | H22 | 14.5° | 0.1° |
| C10 | C9 | N6 | C4 | 129.1° | 80.0° |
| C11 | C9 | C10 | O3 | 92.3° | 82.1° |
| C9 | C11 | S1 | H20 | 120.9° | 120.0° |
| C9 | C11 | S1 | H21 | 120.9° | 120.0° |
| C9 | C11 | H20 | H21 | 117.1° | 120.1° |
| C11 | C9 | N6 | C4 | 111.1° | 160.4° |
| C11 | C9 | C10 | N7 | 87.7° | 97.8° |
| C9 | C11 | S1 | S2 | 102.2° | 151.9° |
| H19 | C9 | C10 | O3 | 149.2° | 37.9° |
| H19 | C9 | C11 | S1 | 64.9° | 9.5° |
| H19 | C9 | C11 | H20 | 174.2° | 110.5° |
| H19 | C9 | C11 | H21 | 56.1° | 129.4° |
| H19 | C9 | N6 | C4 | 9.2° | 40.2° |
| H19 | C9 | C10 | N7 | 30.7° | 142.2° |
| O3 | C10 | N7 | C12 | 14.6° | 0.1° |
| O3 | C10 | N7 | H22 | 165.5° | 180.0° |
| S1 | C11 | H20 | H21 | 117.1° | 120.0° |
| C11 | S1 | S2 | C48 | 105.3° | 78.4° |
| H20 | C11 | S1 | S2 | 136.9° | 31.8° |
| H21 | C11 | S1 | S2 | 18.8° | 88.1° |
| C12 | N7 | H22 | C10 | 180.0° | 179.9° |
| N7 | C12 | C13 | C14 | 122.1° | 119.8° |
| N7 | C12 | C13 | H23 | 119.4° | 119.8° |
| N7 | C12 | C14 | H23 | 122.4° | 120.5° |
| N7 | C12 | C13 | O4 | 20.4° | 50.9° |
| N7 | C12 | C14 | O5 | 61.2° | 176.2° |
| N7 | C12 | C14 | C15 | 61.1° | 63.8° |
| N7 | C12 | C14 | H24 | 180.0° | 56.2° |
| N7 | C12 | C13 | N8 | 160.8° | 129.0° |
| H22 | N7 | C12 | C13 | 114.0° | 11.9° |
| H22 | N7 | C12 | C14 | 5.2° | 131.6° |
| H22 | N7 | C12 | H23 | 127.0° | 107.8° |
| C13 | C12 | C14 | H23 | 118.6° | 120.3° |
| C12 | C13 | O4 | N8 | 178.7° | 179.9° |
| C13 | C12 | C14 | O5 | 57.9° | 64.7° |
| C13 | C12 | C14 | C15 | 179.8° | 55.3° |
| C13 | C12 | C14 | H24 | 60.9° | 175.3° |
| C12 | C13 | N8 | C16 | 177.9° | 179.4° |
| C12 | C13 | N8 | H29 | 2.1° | 0.8° |
| C13 | C12 | N7 | C10 | 66.0° | 168.2° |
| C14 | C12 | C13 | O4 | 101.7° | 170.7° |
| C12 | C14 | O5 | C15 | 123.2° | 120.0° |
| C12 | C14 | O5 | H24 | 117.9° | 120.0° |
| C12 | C14 | C15 | H24 | 118.8° | 120.0° |
| C12 | C14 | O5 | H25 | 180.0° | 54.3° |
| C12 | C14 | C15 | H26 | 180.0° | 65.0° |
| C12 | C14 | C15 | H27 | 60.0° | 175.0° |
| C12 | C14 | C15 | H28 | 60.0° | 55.0° |
| C14 | C12 | N7 | C10 | 174.8° | 48.5° |
| C14 | C12 | C13 | N8 | 77.1° | 9.2° |
| H23 | C12 | C13 | O4 | 139.8° | 68.8° |
| H23 | C12 | C14 | O5 | 176.5° | 55.7° |
| H23 | C12 | C14 | C15 | 61.3° | 175.7° |
| H23 | C12 | C14 | H24 | 57.6° | 64.3° |
| H23 | C12 | N7 | C10 | 53.0° | 72.1° |
| H23 | C12 | C13 | N8 | 41.4° | 111.3° |
| O4 | C13 | N8 | C16 | 3.3° | 0.5° |
| O4 | C13 | N8 | H29 | 176.7° | 179.3° |
| O5 | C14 | C15 | H24 | 119.6° | 120.0° |
| O5 | C14 | C15 | H26 | 58.4° | 55.0° |
| O5 | C14 | C15 | H27 | 178.4° | 65.0° |
| O5 | C14 | C15 | H28 | 61.6° | 175.0° |
| C15 | C14 | O5 | H25 | 56.8° | 65.7° |
| 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 | 62.0° | 174.3° |
| H24 | C14 | C15 | H26 | 61.2° | 175.0° |
| H24 | C14 | C15 | H27 | 58.8° | 55.1° |
| H24 | C14 | C15 | H28 | 178.8° | 64.9° |
| H26 | C15 | H27 | H28 | 120.0° | 120.0° |
| C16 | N8 | H29 | C13 | 180.0° | 179.9° |
| N8 | C16 | C17 | C18 | 126.9° | 120.1° |
| N8 | C16 | C17 | H30 | 117.3° | 120.0° |
| N8 | C16 | C18 | H30 | 115.6° | 119.9° |
| N8 | C16 | C17 | O6 | 138.8° | 46.7° |
| N8 | C16 | C18 | C19 | 71.3° | 170.4° |
| N8 | C16 | C18 | H31 | 48.8° | 50.4° |
| N8 | C16 | C18 | H32 | 168.5° | 69.6° |
| N8 | C16 | C17 | N10 | 41.8° | 133.2° |
| H29 | N8 | C16 | C17 | 79.2° | 12.4° |
| H29 | N8 | C16 | C18 | 48.8° | 107.7° |
| H29 | N8 | C16 | H30 | 163.9° | 132.4° |
| C17 | C16 | C18 | H30 | 115.9° | 119.9° |
| C16 | C17 | O6 | N10 | 179.3° | 180.0° |
| C17 | C16 | C18 | C19 | 160.1° | 69.4° |
| C17 | C16 | C18 | H31 | 79.7° | 170.6° |
| C17 | C16 | C18 | H32 | 40.0° | 50.6° |
| C16 | C17 | N10 | C22 | 179.8° | 176.6° |
| C16 | C17 | N10 | H42 | 0.2° | 3.5° |
| C17 | C16 | N8 | C13 | 100.8° | 167.7° |
| C18 | C16 | C17 | O6 | 11.9° | 73.4° |
| C16 | C18 | C19 | H31 | 120.2° | 120.0° |
| C16 | C18 | C19 | H32 | 120.1° | 120.0° |
| C16 | C18 | H31 | H32 | 119.5° | 120.0° |
| C16 | C18 | C19 | C20 | 166.7° | 175.0° |
| C16 | C18 | C19 | H33 | 72.8° | 65.0° |
| C16 | C18 | C19 | H34 | 46.3° | 55.0° |
| C18 | C16 | N8 | C13 | 131.2° | 72.2° |
| C18 | C16 | C17 | N10 | 168.7° | 106.7° |
| H30 | C16 | C17 | O6 | 103.9° | 166.7° |
| H30 | C16 | C18 | C19 | 44.2° | 50.5° |
| H30 | C16 | C18 | H31 | 164.4° | 69.5° |
| H30 | C16 | C18 | H32 | 75.9° | 170.5° |
| H30 | C16 | N8 | C13 | 16.0° | 47.8° |
| H30 | C16 | C17 | N10 | 75.4° | 13.2° |
| O6 | C17 | N10 | C22 | 0.8° | 3.5° |
| O6 | C17 | N10 | H42 | 179.1° | 176.5° |
| C19 | C18 | H31 | H32 | 119.6° | 120.0° |
| C18 | C19 | C20 | H33 | 120.5° | 120.0° |
| C18 | C19 | C20 | H34 | 120.4° | 120.0° |
| C18 | C19 | H33 | H34 | 118.6° | 120.0° |
| C18 | C19 | C20 | C21 | 179.1° | 180.0° |
| C18 | C19 | C20 | H35 | 60.9° | 60.0° |
| C18 | C19 | C20 | H36 | 59.2° | 60.0° |
| H31 | C18 | C19 | C20 | 46.6° | 55.0° |
| H31 | C18 | C19 | H33 | 167.0° | 175.0° |
| H31 | C18 | C19 | H34 | 73.9° | 65.1° |
| H32 | C18 | C19 | C20 | 73.2° | 65.0° |
| H32 | C18 | C19 | H33 | 47.3° | 55.0° |
| H32 | C18 | C19 | H34 | 166.4° | 174.9° |
| C20 | C19 | H33 | H34 | 118.6° | 120.0° |
| C19 | C20 | C21 | H35 | 119.9° | 120.0° |
| C19 | C20 | C21 | H36 | 119.9° | 120.0° |
| C19 | C20 | H35 | H36 | 120.2° | 120.0° |
| C19 | C20 | C21 | N9 | 178.8° | 180.0° |
| C19 | C20 | C21 | H37 | 58.6° | 60.0° |
| C19 | C20 | C21 | H38 | 60.9° | 59.9° |
| H33 | C19 | C20 | C21 | 58.7° | 60.0° |
| H33 | C19 | C20 | H35 | 178.6° | 180.0° |
| H33 | C19 | C20 | H36 | 61.3° | 60.0° |
| H34 | C19 | C20 | C21 | 60.4° | 60.0° |
| H34 | C19 | C20 | H35 | 59.5° | 60.0° |
| H34 | C19 | C20 | H36 | 179.6° | 180.0° |
| C21 | C20 | H35 | H36 | 120.2° | 120.0° |
| C20 | C21 | N9 | H37 | 120.3° | 120.0° |
| C20 | C21 | N9 | H38 | 120.3° | 120.0° |
| C20 | C21 | H37 | H38 | 119.2° | 120.0° |
| C20 | C21 | N9 | H39 | 180.0° | 60.0° |
| C20 | C21 | N9 | H40 | 60.0° | 60.0° |
| C20 | C21 | N9 | H41 | 60.0° | 180.0° |
| H35 | C20 | C21 | N9 | 61.2° | 60.0° |
| H35 | C20 | C21 | H37 | 178.5° | 180.0° |
| H35 | C20 | C21 | H38 | 59.0° | 60.0° |
| H36 | C20 | C21 | N9 | 58.9° | 60.0° |
| H36 | C20 | C21 | H37 | 61.4° | 60.0° |
| H36 | C20 | C21 | H38 | 179.2° | 179.9° |
| N9 | C21 | H37 | H38 | 119.2° | 120.0° |
| C21 | N9 | H39 | H40 | 120.0° | 120.0° |
| C21 | N9 | H39 | H41 | 120.0° | 120.0° |
| C21 | N9 | H40 | H41 | 120.0° | 120.0° |
| H37 | C21 | N9 | H39 | 59.8° | 180.0° |
| H37 | C21 | N9 | H40 | 179.7° | 60.0° |
| H37 | C21 | N9 | H41 | 60.3° | 60.0° |
| H38 | C21 | N9 | H39 | 59.7° | 60.0° |
| H38 | C21 | N9 | H40 | 60.3° | 180.0° |
| H38 | C21 | N9 | H41 | 179.7° | 60.0° |
| H39 | N9 | H40 | H41 | 120.0° | 120.0° |
| C22 | N10 | H42 | C17 | 180.0° | 180.0° |
| N10 | C22 | C23 | C24 | 123.3° | 119.9° |
| N10 | C22 | C23 | H43 | 119.4° | 119.8° |
| N10 | C22 | C24 | H43 | 118.2° | 120.2° |
| N10 | C22 | C23 | O7 | 20.7° | 33.5° |
| N10 | C22 | C24 | O8 | 47.9° | 58.7° |
| N10 | C22 | C24 | H44 | 168.3° | 61.3° |
| N10 | C22 | C24 | H45 | 72.4° | 178.7° |
| N10 | C22 | C23 | N14 | 157.8° | 146.5° |
| H42 | N10 | C22 | C23 | 83.5° | 86.2° |
| H42 | N10 | C22 | C24 | 39.8° | 153.9° |
| H42 | N10 | C22 | H43 | 157.6° | 33.5° |
| C23 | C22 | C24 | H43 | 117.3° | 120.3° |
| C22 | C23 | O7 | N14 | 178.4° | 180.0° |
| C23 | C22 | C24 | O8 | 76.5° | 178.2° |
| C23 | C22 | C24 | H44 | 43.8° | 58.2° |
| C23 | C22 | C24 | H45 | 163.2° | 61.8° |
| C22 | C23 | N14 | C30 | 159.5° | 178.4° |
| C22 | C23 | N14 | H53 | 20.5° | 1.7° |
| C23 | C22 | N10 | C17 | 96.4° | 93.7° |
| C24 | C22 | C23 | O7 | 102.6° | 86.3° |
| C22 | C24 | O8 | H44 | 120.3° | 120.0° |
| C22 | C24 | O8 | H45 | 120.3° | 120.0° |
| C22 | C24 | H44 | H45 | 119.1° | 120.0° |
| C22 | C24 | O8 | H46 | 81.8° | 180.0° |
| C24 | C22 | N10 | C17 | 140.2° | 26.2° |
| C24 | C22 | C23 | N14 | 78.9° | 93.6° |
| H43 | C22 | C23 | O7 | 140.1° | 153.3° |
| H43 | C22 | C24 | O8 | 166.2° | 61.5° |
| H43 | C22 | C24 | H44 | 73.5° | 178.5° |
| H43 | C22 | C24 | H45 | 45.9° | 58.5° |
| H43 | C22 | N10 | C17 | 22.5° | 146.5° |
| H43 | C22 | C23 | N14 | 38.5° | 26.7° |
| O7 | C23 | N14 | C30 | 22.0° | 1.6° |
| O7 | C23 | N14 | H53 | 158.0° | 178.4° |
| O8 | C24 | H44 | H45 | 119.0° | 120.0° |
| H44 | C24 | O8 | H46 | 38.6° | 60.0° |
| H45 | C24 | O8 | H46 | 157.9° | 60.0° |
| O9 | C25 | C26 | N15 | 178.7° | 179.9° |
| O9 | C25 | C26 | C27 | 88.0° | 79.4° |
| O9 | C25 | C26 | N11 | 31.7° | 40.9° |
| O9 | C25 | C26 | H47 | 151.1° | 161.1° |
| O9 | C25 | N15 | C35 | 6.9° | 6.9° |
| O9 | C25 | N15 | C39 | 171.7° | 172.8° |
| C25 | C26 | C27 | N11 | 118.2° | 120.8° |
| C25 | C26 | C27 | H47 | 121.0° | 119.6° |
| C25 | C26 | N11 | H47 | 119.0° | 120.2° |
| C25 | C26 | N11 | C28 | 86.5° | 101.7° |
| C25 | C26 | N11 | N13 | 91.9° | 78.9° |
| C25 | C26 | C27 | H48 | 180.0° | 30.4° |
| C25 | C26 | C27 | H49 | 60.0° | 150.4° |
| C25 | C26 | C27 | H50 | 60.0° | 89.7° |
| C26 | C25 | N15 | C35 | 174.4° | 173.2° |
| C26 | C25 | N15 | C39 | 6.9° | 7.1° |
| C27 | C26 | N11 | H47 | 120.5° | 119.5° |
| C27 | C26 | N11 | C28 | 153.0° | 18.6° |
| C27 | C26 | N11 | N13 | 28.6° | 160.9° |
| C26 | C27 | H48 | H49 | 120.0° | 120.0° |
| C26 | C27 | H48 | H50 | 120.0° | 120.0° |
| C26 | C27 | H49 | H50 | 120.0° | 120.0° |
| C27 | C26 | C25 | N15 | 93.3° | 100.7° |
| C26 | N11 | C28 | N13 | 178.5° | 179.5° |
| C26 | N11 | C28 | C29 | 178.8° | 178.8° |
| C26 | N11 | C28 | C30 | 1.1° | 0.7° |
| C26 | N11 | N13 | N12 | 179.0° | 178.4° |
| N11 | C26 | C27 | H48 | 61.8° | 151.2° |
| N11 | C26 | C27 | H49 | 58.2° | 88.8° |
| N11 | C26 | C27 | H50 | 178.1° | 31.1° |
| N11 | C26 | C25 | N15 | 146.9° | 139.0° |
| N11 | C28 | C29 | C30 | 179.9° | 179.5° |
| N11 | C28 | C29 | N12 | 0.3° | 0.1° |
| C28 | N11 | N13 | N12 | 0.2° | 1.2° |
| N11 | C28 | C30 | N14 | 103.0° | 176.8° |
| N11 | C28 | C30 | C31 | 133.0° | 56.8° |
| C28 | N11 | C26 | H47 | 32.6° | 138.1° |
| N11 | C28 | C29 | H51 | 179.7° | 179.8° |
| N11 | C28 | C30 | H52 | 15.1° | 63.1° |
| N13 | N11 | C28 | C29 | 0.3° | 0.8° |
| N13 | N11 | C28 | C30 | 179.6° | 179.8° |
| N11 | N13 | N12 | C29 | 0.0° | 1.1° |
| N13 | N11 | C26 | H47 | 149.0° | 41.4° |
| C28 | C29 | N12 | H51 | 180.0° | 179.9° |
| C28 | C29 | N12 | N13 | 0.2° | 0.6° |
| C29 | C28 | C30 | N14 | 76.9° | 3.8° |
| C29 | C28 | C30 | C31 | 47.1° | 123.8° |
| C29 | C28 | C30 | H52 | 165.0° | 116.2° |
| C30 | C28 | C29 | N12 | 179.6° | 179.6° |
| C28 | C30 | N14 | C31 | 122.1° | 120.0° |
| C28 | C30 | N14 | H52 | 117.9° | 120.0° |
| C28 | C30 | C31 | H52 | 118.3° | 120.0° |
| C28 | C30 | C31 | C32 | 57.2° | 5.8° |
| C28 | C30 | C31 | C33 | 179.5° | 125.8° |
| C30 | C28 | C29 | H51 | 0.3° | 0.3° |
| C28 | C30 | N14 | H53 | 97.0° | 29.1° |
| C28 | C30 | C31 | H54 | 61.1° | 114.2° |
| C28 | C30 | N14 | C23 | 83.0° | 150.9° |
| N13 | N12 | C29 | H51 | 179.9° | 179.5° |
| N14 | C30 | C31 | H52 | 120.5° | 120.1° |
| N14 | C30 | C31 | C32 | 178.4° | 125.7° |
| N14 | C30 | C31 | C33 | 59.3° | 114.2° |
| C30 | N14 | H53 | C23 | 180.0° | 180.0° |
| N14 | C30 | C31 | H54 | 60.1° | 5.7° |
| C30 | C31 | C32 | C33 | 123.5° | 120.0° |
| C30 | C31 | C32 | H54 | 118.3° | 120.0° |
| C30 | C31 | C33 | H54 | 119.3° | 119.9° |
| C30 | C31 | C33 | C34 | 42.9° | 52.3° |
| C31 | C30 | N14 | H53 | 25.1° | 149.1° |
| C30 | C31 | C32 | H55 | 180.0° | 31.6° |
| C30 | C31 | C32 | H56 | 60.0° | 151.7° |
| C30 | C31 | C32 | H57 | 60.0° | 88.3° |
| C30 | C31 | C33 | H58 | 77.2° | 172.4° |
| C30 | C31 | C33 | H59 | 163.0° | 67.6° |
| C31 | C30 | N14 | C23 | 154.9° | 30.9° |
| C32 | C31 | C33 | H54 | 118.3° | 120.0° |
| C32 | C31 | C33 | C34 | 79.5° | 172.4° |
| C32 | C31 | C30 | H52 | 61.1° | 114.2° |
| C31 | C32 | H55 | H56 | 120.0° | 120.0° |
| C31 | C32 | H55 | H57 | 120.0° | 120.0° |
| C31 | C32 | H56 | H57 | 120.0° | 120.0° |
| C32 | C31 | C33 | H58 | 160.4° | 67.5° |
| C32 | C31 | C33 | H59 | 40.6° | 52.4° |
| C31 | C33 | C34 | H58 | 120.1° | 120.1° |
| C31 | C33 | C34 | H59 | 120.1° | 120.0° |
| C33 | C31 | C30 | H52 | 61.2° | 5.9° |
| C33 | C31 | C32 | H55 | 56.5° | 88.4° |
| C33 | C31 | C32 | H56 | 176.6° | 31.6° |
| C33 | C31 | C32 | H57 | 63.4° | 151.6° |
| C31 | C33 | H58 | H59 | 119.8° | 120.0° |
| C31 | C33 | C34 | H60 | 180.0° | 33.0° |
| C31 | C33 | C34 | H61 | 60.0° | 87.0° |
| C31 | C33 | C34 | H62 | 60.0° | 153.0° |
| C34 | C33 | C31 | H54 | 162.3° | 67.6° |
| C34 | C33 | H58 | H59 | 119.8° | 120.0° |
| C33 | C34 | H60 | H61 | 120.0° | 120.0° |
| C33 | C34 | H60 | H62 | 120.0° | 120.0° |
| C33 | C34 | H61 | H62 | 120.0° | 120.0° |
| H47 | C26 | C27 | H48 | 59.0° | 89.2° |
| H47 | C26 | C27 | H49 | 179.0° | 30.8° |
| H47 | C26 | C27 | H50 | 61.0° | 150.8° |
| H47 | C26 | C25 | N15 | 27.6° | 18.8° |
| H48 | C27 | H49 | H50 | 120.0° | 120.0° |
| H52 | C30 | N14 | H53 | 145.1° | 90.9° |
| H52 | C30 | C31 | H54 | 179.4° | 125.8° |
| H52 | C30 | N14 | C23 | 34.9° | 89.1° |
| H54 | C31 | C32 | H55 | 61.7° | 151.6° |
| H54 | C31 | C32 | H56 | 58.3° | 88.3° |
| H54 | C31 | C32 | H57 | 178.3° | 31.6° |
| H54 | C31 | C33 | H58 | 42.2° | 52.5° |
| H54 | C31 | C33 | H59 | 77.7° | 172.5° |
| H55 | C32 | H56 | H57 | 119.9° | 120.0° |
| H58 | C33 | C34 | H60 | 59.9° | 153.1° |
| H58 | C33 | C34 | H61 | 179.9° | 33.1° |
| H58 | C33 | C34 | H62 | 60.1° | 86.9° |
| H59 | C33 | C34 | H60 | 59.9° | 86.9° |
| H59 | C33 | C34 | H61 | 60.1° | 153.1° |
| H59 | C33 | C34 | H62 | 179.9° | 33.1° |
| H60 | C34 | H61 | H62 | 120.0° | 120.0° |
| C35 | N15 | C39 | C25 | 178.8° | 179.7° |
| N15 | C35 | C36 | C37 | 120.2° | 117.1° |
| N15 | C35 | C36 | H63 | 121.9° | 122.0° |
| N15 | C35 | C37 | H63 | 116.6° | 119.4° |
| N15 | C35 | C36 | O10 | 37.4° | 18.3° |
| N15 | C35 | C37 | C38 | 17.3° | 20.1° |
| N15 | C35 | C37 | H64 | 136.5° | 139.1° |
| N15 | C35 | C37 | H65 | 102.0° | 98.9° |
| C35 | N15 | C39 | C38 | 12.9° | 14.2° |
| C35 | N15 | C39 | H68 | 106.4° | 133.9° |
| C35 | N15 | C39 | H69 | 132.3° | 105.6° |
| N15 | C35 | C36 | N16 | 141.3° | 161.7° |
| C39 | N15 | C35 | C36 | 119.8° | 96.9° |
| C39 | N15 | C35 | C37 | 2.7° | 21.5° |
| C39 | N15 | C35 | H63 | 118.7° | 140.5° |
| N15 | C39 | C38 | C37 | 23.9° | 1.3° |
| N15 | C39 | C38 | H68 | 119.4° | 119.7° |
| N15 | C39 | C38 | H69 | 119.4° | 119.8° |
| N15 | C39 | C38 | H66 | 95.7° | 120.4° |
| N15 | C39 | C38 | H67 | 143.5° | 117.9° |
| N15 | C39 | H68 | H69 | 121.8° | 120.6° |
| C36 | C35 | C37 | H63 | 117.8° | 121.9° |
| C35 | C36 | O10 | N16 | 178.6° | 180.0° |
| C36 | C35 | C37 | C38 | 108.3° | 98.6° |
| C36 | C35 | C37 | H64 | 10.9° | 20.4° |
| C36 | C35 | C37 | H65 | 132.4° | 142.5° |
| C35 | C36 | N16 | C40 | 173.4° | 176.5° |
| C35 | C36 | N16 | H70 | 6.5° | 3.6° |
| C36 | C35 | N15 | C25 | 61.4° | 83.4° |
| C37 | C35 | C36 | O10 | 82.8° | 98.8° |
| C35 | C37 | C38 | H64 | 119.3° | 119.0° |
| C35 | C37 | C38 | H65 | 119.3° | 118.9° |
| C35 | C37 | H64 | H65 | 122.2° | 121.9° |
| C35 | C37 | C38 | C39 | 25.3° | 11.3° |
| C35 | C37 | C38 | H66 | 94.3° | 107.8° |
| C35 | C37 | C38 | H67 | 144.9° | 130.5° |
| C37 | C35 | N15 | C25 | 176.2° | 158.2° |
| C37 | C35 | C36 | N16 | 98.4° | 81.2° |
| H63 | C35 | C36 | O10 | 159.3° | 140.3° |
| H63 | C35 | C37 | C38 | 133.8° | 139.5° |
| H63 | C35 | C37 | H64 | 106.9° | 101.5° |
| H63 | C35 | C37 | H65 | 14.6° | 20.6° |
| H63 | C35 | N15 | C25 | 60.1° | 39.2° |
| H63 | C35 | C36 | N16 | 19.4° | 39.7° |
| O10 | C36 | N16 | C40 | 7.9° | 3.5° |
| O10 | C36 | N16 | H70 | 172.1° | 176.5° |
| C38 | C37 | H64 | H65 | 122.2° | 122.0° |
| C37 | C38 | C39 | H66 | 119.6° | 119.1° |
| C37 | C38 | C39 | H67 | 119.6° | 119.2° |
| C37 | C38 | H66 | H67 | 121.3° | 121.8° |
| C37 | C38 | C39 | H68 | 95.5° | 121.0° |
| C37 | C38 | C39 | H69 | 143.3° | 118.5° |
| H64 | C37 | C38 | C39 | 144.6° | 130.3° |
| H64 | C37 | C38 | H66 | 25.0° | 11.2° |
| H64 | C37 | C38 | H67 | 95.9° | 110.5° |
| H65 | C37 | C38 | C39 | 94.0° | 107.6° |
| H65 | C37 | C38 | H66 | 146.5° | 133.3° |
| H65 | C37 | C38 | H67 | 25.6° | 11.5° |
| C39 | C38 | H66 | H67 | 121.2° | 121.8° |
| C38 | C39 | H68 | H69 | 121.8° | 120.5° |
| C38 | C39 | N15 | C25 | 168.3° | 165.5° |
| H66 | C38 | C39 | H68 | 144.9° | 119.9° |
| H66 | C38 | C39 | H69 | 23.7° | 0.5° |
| H67 | C38 | C39 | H68 | 24.1° | 1.9° |
| H67 | C38 | C39 | H69 | 97.1° | 122.3° |
| H68 | C39 | N15 | C25 | 72.3° | 45.8° |
| H69 | C39 | N15 | C25 | 48.9° | 74.7° |
| C40 | N16 | H70 | C36 | 180.0° | 180.0° |
| N16 | C40 | C41 | C42 | 123.0° | 120.0° |
| N16 | C40 | C41 | H71 | 118.6° | 120.0° |
| N16 | C40 | C42 | H71 | 121.2° | 120.1° |
| N16 | C40 | C41 | O11 | 69.8° | 11.1° |
| N16 | C40 | C42 | C43 | 53.8° | 175.0° |
| N16 | C40 | C42 | C44 | 177.2° | 55.0° |
| N16 | C40 | C42 | H72 | 64.5° | 65.0° |
| N16 | C40 | C41 | N17 | 110.6° | 168.9° |
| H70 | N16 | C40 | C41 | 74.1° | 41.1° |
| H70 | N16 | C40 | C42 | 47.3° | 161.1° |
| H70 | N16 | C40 | H71 | 167.8° | 78.8° |
| C41 | C40 | C42 | H71 | 118.5° | 120.0° |
| C40 | C41 | O11 | N17 | 179.6° | 179.9° |
| C41 | C40 | C42 | C43 | 174.1° | 55.2° |
| C41 | C40 | C42 | C44 | 62.5° | 64.8° |
| C41 | C40 | C42 | H72 | 55.7° | 175.2° |
| C40 | C41 | N17 | C46 | 169.3° | 179.5° |
| C40 | C41 | N17 | H81 | 10.7° | 0.5° |
| C41 | C40 | N16 | C36 | 105.9° | 138.8° |
| C42 | C40 | C41 | O11 | 53.2° | 131.1° |
| C40 | C42 | C43 | C44 | 122.7° | 120.0° |
| C40 | C42 | C43 | H72 | 118.3° | 120.0° |
| C40 | C42 | C44 | H72 | 118.1° | 120.0° |
| C40 | C42 | C43 | C45 | 156.7° | 162.6° |
| C40 | C42 | C43 | H73 | 82.7° | 77.4° |
| C40 | C42 | C43 | H74 | 36.0° | 42.7° |
| C40 | C42 | C44 | H75 | 180.0° | 174.7° |
| C40 | C42 | C44 | H76 | 60.0° | 65.3° |
| C40 | C42 | C44 | H77 | 60.0° | 54.7° |
| C42 | C40 | N16 | C36 | 132.7° | 18.9° |
| C42 | C40 | C41 | N17 | 126.4° | 49.0° |
| H71 | C40 | C41 | O11 | 171.6° | 108.9° |
| H71 | C40 | C42 | C43 | 67.4° | 64.9° |
| H71 | C40 | C42 | C44 | 56.0° | 175.1° |
| H71 | C40 | C42 | H72 | 174.3° | 55.1° |
| H71 | C40 | N16 | C36 | 12.2° | 101.2° |
| H71 | C40 | C41 | N17 | 8.1° | 71.1° |
| O11 | C41 | N17 | C46 | 11.1° | 0.5° |
| O11 | C41 | N17 | H81 | 169.0° | 179.5° |
| C43 | C42 | C44 | H72 | 119.0° | 120.0° |
| C42 | C43 | C45 | H73 | 120.6° | 120.1° |
| C42 | C43 | C45 | H74 | 120.7° | 120.0° |
| C42 | C43 | H73 | H74 | 118.0° | 120.0° |
| C43 | C42 | C44 | H75 | 57.1° | 54.7° |
| C43 | C42 | C44 | H76 | 177.1° | 174.7° |
| C43 | C42 | C44 | H77 | 62.9° | 65.3° |
| C42 | C43 | C45 | H78 | 180.0° | 180.0° |
| C42 | C43 | C45 | H79 | 60.0° | 59.9° |
| C42 | C43 | C45 | H80 | 60.0° | 60.0° |
| C44 | C42 | C43 | C45 | 80.7° | 77.4° |
| C44 | C42 | C43 | H73 | 40.0° | 42.6° |
| C44 | C42 | C43 | H74 | 158.7° | 162.7° |
| C42 | C44 | H75 | H76 | 120.0° | 120.0° |
| C42 | C44 | H75 | H77 | 120.0° | 119.9° |
| C42 | C44 | H76 | H77 | 120.0° | 120.0° |
| H72 | C42 | C43 | C45 | 38.4° | 42.6° |
| H72 | C42 | C43 | H73 | 159.0° | 162.6° |
| H72 | C42 | C43 | H74 | 82.3° | 77.3° |
| H72 | C42 | C44 | H75 | 61.9° | 65.3° |
| H72 | C42 | C44 | H76 | 58.1° | 54.7° |
| H72 | C42 | C44 | H77 | 178.1° | 174.8° |
| C45 | C43 | H73 | H74 | 118.0° | 119.9° |
| 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 | 59.4° | 60.0° |
| H73 | C43 | C45 | H79 | 179.4° | 180.0° |
| H73 | C43 | C45 | H80 | 60.7° | 60.1° |
| H74 | C43 | C45 | H78 | 59.4° | 60.0° |
| H74 | C43 | C45 | H79 | 60.7° | 60.0° |
| H74 | C43 | C45 | H80 | 179.4° | 179.9° |
| H75 | C44 | H76 | H77 | 119.9° | 120.0° |
| H78 | C45 | H79 | H80 | 120.0° | 120.1° |
| C46 | N17 | H81 | C41 | 180.0° | 180.0° |
| N17 | C46 | C47 | C48 | 123.8° | 119.2° |
| N17 | C46 | C47 | H82 | 119.3° | 120.5° |
| N17 | C46 | C48 | H82 | 117.5° | 119.8° |
| N17 | C46 | C47 | O12 | 21.9° | 104.2° |
| N17 | C46 | C48 | S2 | 56.7° | 170.6° |
| N17 | C46 | C48 | H83 | 63.9° | 50.7° |
| N17 | C46 | C48 | H84 | 177.4° | 69.4° |
| N17 | C46 | C47 | N18 | 158.1° | 75.8° |
| H81 | N17 | C46 | C47 | 70.1° | 159.6° |
| H81 | N17 | C46 | C48 | 54.1° | 39.8° |
| H81 | N17 | C46 | H82 | 171.1° | 79.9° |
| C47 | C46 | C48 | H82 | 117.0° | 120.5° |
| C46 | C47 | O12 | N18 | 179.9° | 180.0° |
| C47 | C46 | C48 | S2 | 177.7° | 69.6° |
| C47 | C46 | C48 | H83 | 61.6° | 170.4° |
| C47 | C46 | C48 | H84 | 57.1° | 50.3° |
| C46 | C47 | N18 | C49 | 174.8° | 179.9° |
| C46 | C47 | N18 | H85 | 5.1° | 0.1° |
| C47 | C46 | N17 | C41 | 109.9° | 20.4° |
| C48 | C46 | C47 | O12 | 101.9° | 15.0° |
| C46 | C48 | S2 | H83 | 120.7° | 120.0° |
| C46 | C48 | S2 | H84 | 120.6° | 120.0° |
| C46 | C48 | H83 | H84 | 118.0° | 120.1° |
| C46 | C48 | S2 | S1 | 85.6° | 164.1° |
| C48 | C46 | N17 | C41 | 125.8° | 140.2° |
| C48 | C46 | C47 | N18 | 78.1° | 165.1° |
| H82 | C46 | C47 | O12 | 141.1° | 135.4° |
| H82 | C46 | C48 | S2 | 60.8° | 50.8° |
| H82 | C46 | C48 | H83 | 178.6° | 69.1° |
| H82 | C46 | C48 | H84 | 59.9° | 170.8° |
| H82 | C46 | N17 | C41 | 8.9° | 100.1° |
| H82 | C46 | C47 | N18 | 38.8° | 44.7° |
| O12 | C47 | N18 | C49 | 5.1° | 0.2° |
| O12 | C47 | N18 | H85 | 174.9° | 179.8° |
| S2 | C48 | H83 | H84 | 118.0° | 120.0° |
| H83 | C48 | S2 | S1 | 153.8° | 75.9° |
| H84 | C48 | S2 | S1 | 35.1° | 44.1° |
| C49 | N18 | H85 | C47 | 180.0° | 180.0° |
| N18 | C49 | C50 | C51 | 122.7° | 120.0° |
| N18 | C49 | C50 | H86 | 119.7° | 120.0° |
| N18 | C49 | C51 | H86 | 118.7° | 120.0° |
| N18 | C49 | C50 | O13 | 39.3° | 25.0° |
| N18 | C49 | C51 | C52 | 54.5° | 74.2° |
| N18 | C49 | C51 | H87 | 66.2° | 45.7° |
| N18 | C49 | C51 | H88 | 175.1° | 165.8° |
| N18 | C49 | C50 | N19 | 75.6° | 155.0° |
| H85 | N18 | C49 | C50 | 47.1° | 8.1° |
| H85 | N18 | C49 | C51 | 75.5° | 111.9° |
| H85 | N18 | C49 | H86 | 166.3° | 128.1° |
| C50 | C49 | C51 | H86 | 117.7° | 120.0° |
| C49 | C50 | O13 | N19 | 24.9° | 179.9° |
| C50 | C49 | C51 | C52 | 178.1° | 165.8° |
| C50 | C49 | C51 | H87 | 57.5° | 74.3° |
| C50 | C49 | C51 | H88 | 61.3° | 45.8° |
| C49 | C50 | N19 | C58 | 90.0° | 175.1° |
| C49 | C50 | N19 | C62 | 90.0° | 5.3° |
| C50 | C49 | N18 | C47 | 132.9° | 171.9° |
| C51 | C49 | C50 | O13 | 83.4° | 95.1° |
| C49 | C51 | C52 | H87 | 120.6° | 119.9° |
| C49 | C51 | C52 | H88 | 120.6° | 120.1° |
| C49 | C51 | H87 | H88 | 118.0° | 120.1° |
| C49 | C51 | C52 | C53 | 83.7° | 85.0° |
| C49 | C51 | C52 | C54 | 96.2° | 95.4° |
| C51 | C49 | N18 | C47 | 104.4° | 68.1° |
| C51 | C49 | C50 | N19 | 47.1° | 85.0° |
| H86 | C49 | C50 | O13 | 159.0° | 145.0° |
| H86 | C49 | C51 | C52 | 64.3° | 45.8° |
| H86 | C49 | C51 | H87 | 175.1° | 165.7° |
| H86 | C49 | C51 | H88 | 56.4° | 74.2° |
| H86 | C49 | N18 | C47 | 13.8° | 51.9° |
| H86 | C49 | C50 | N19 | 164.7° | 35.0° |
| O13 | C50 | N19 | C58 | 90.0° | 5.0° |
| O13 | C50 | N19 | C62 | 90.0° | 174.6° |
| C52 | C51 | H87 | H88 | 118.0° | 120.0° |
| C51 | C52 | C53 | C54 | 179.9° | 179.7° |
| C51 | C52 | C53 | C55 | 180.0° | 180.0° |
| C51 | C52 | C53 | H89 | 0.0° | 0.1° |
| C51 | C52 | C54 | C56 | 179.9° | 180.0° |
| C51 | C52 | C54 | H90 | 0.1° | 0.0° |
| H87 | C51 | C52 | C53 | 155.6° | 35.0° |
| H87 | C51 | C52 | C54 | 24.4° | 144.7° |
| H88 | C51 | C52 | C53 | 36.9° | 154.9° |
| H88 | C51 | C52 | C54 | 143.2° | 24.7° |
| C52 | C53 | C55 | H89 | 180.0° | 179.9° |
| C53 | C52 | C54 | C56 | 0.1° | 0.3° |
| C53 | C52 | C54 | H90 | 179.9° | 179.7° |
| C52 | C53 | C55 | C57 | 0.1° | 0.1° |
| C52 | C53 | C55 | H91 | 179.8° | 179.9° |
| C54 | C52 | C53 | C55 | 0.1° | 0.3° |
| C54 | C52 | C53 | H89 | 179.9° | 179.8° |
| C52 | C54 | C56 | H90 | 180.0° | 180.0° |
| C52 | C54 | C56 | C57 | 0.1° | 0.1° |
| C52 | C54 | C56 | H92 | 179.8° | 180.0° |
| C53 | C55 | C57 | H91 | 180.0° | 180.0° |
| C53 | C55 | C57 | C56 | 0.1° | 0.2° |
| C53 | C55 | C57 | H93 | 179.9° | 180.0° |
| H89 | C53 | C55 | C57 | 179.9° | 180.0° |
| H89 | C53 | C55 | H91 | 0.2° | 0.0° |
| C54 | C56 | C57 | C55 | 0.1° | 0.2° |
| C54 | C56 | C57 | H92 | 180.0° | 179.9° |
| C54 | C56 | C57 | H93 | 179.9° | 180.0° |
| H90 | C54 | C56 | C57 | 179.9° | 180.0° |
| H90 | C54 | C56 | H92 | 0.2° | 0.1° |
| C55 | C57 | C56 | H93 | 180.0° | 179.8° |
| C55 | C57 | C56 | H92 | 179.9° | 179.7° |
| H91 | C55 | C57 | C56 | 179.9° | 179.8° |
| H91 | C55 | C57 | H93 | 0.1° | 0.0° |
| H92 | C56 | C57 | H93 | 0.1° | 0.1° |
| C58 | N19 | C62 | C50 | 90.0° | 179.7° |
| N19 | C58 | C59 | C60 | 90.0° | 117.9° |
| N19 | C58 | C59 | H94 | 90.0° | 121.0° |
| N19 | C58 | C60 | H94 | 90.0° | 119.5° |
| N19 | C58 | C59 | O14 | 90.0° | 5.2° |
| 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° | 24.5° |
| C58 | N19 | C62 | H99 | 90.0° | 94.5° |
| C58 | N19 | C62 | H100 | 90.0° | 143.2° |
| N19 | C58 | C59 | N20 | 90.0° | 174.9° |
| C62 | N19 | C58 | C59 | 90.0° | 118.2° |
| 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° | 118.9° |
| N19 | C62 | C61 | H100 | 90.0° | 118.8° |
| 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° | 121.0° |
| C58 | C59 | O14 | N20 | 90.0° | 179.9° |
| C59 | C58 | C60 | C61 | 90.0° | 141.7° |
| C59 | C58 | C60 | H95 | 90.0° | 100.0° |
| C59 | C58 | C60 | H96 | 90.0° | 23.3° |
| C58 | C59 | N20 | C63 | 90.0° | 175.0° |
| C58 | C59 | N20 | H101 | 90.0° | 5.1° |
| C59 | C58 | N19 | C50 | 90.0° | 61.5° |
| C60 | C58 | C59 | O14 | 90.0° | 112.7° |
| C58 | C60 | C61 | H95 | 90.0° | 118.4° |
| 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° | 82.6° |
| C58 | C60 | C61 | H98 | 90.0° | 153.6° |
| C60 | C58 | N19 | C50 | 90.0° | 179.0° |
| C60 | C58 | C59 | N20 | 90.0° | 67.2° |
| H94 | C58 | C59 | O14 | 90.0° | 126.1° |
| 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° | 54.0° |
| O14 | C59 | N20 | C63 | 90.0° | 4.9° |
| O14 | C59 | N20 | H101 | 90.0° | 175.0° |
| 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° | 124.0° |
| C60 | C61 | C62 | H99 | 90.0° | 81.5° |
| C60 | C61 | C62 | H100 | 90.0° | 156.1° |
| 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° | 159.0° |
| H96 | C60 | C61 | H98 | 90.0° | 35.1° |
| C62 | C61 | H97 | H98 | 90.0° | 123.9° |
| C61 | C62 | H99 | H100 | 90.0° | 122.3° |
| C61 | C62 | N19 | C50 | 90.0° | 155.8° |
| H97 | C61 | C62 | H99 | 90.0° | 160.3° |
| H97 | C61 | C62 | H100 | 90.0° | 38.0° |
| H98 | C61 | C62 | H99 | 90.0° | 36.4° |
| H98 | C61 | C62 | H100 | 90.0° | 85.9° |
| H99 | C62 | N19 | C50 | 90.0° | 85.2° |
| H100 | C62 | N19 | C50 | 90.0° | 37.1° |
| C63 | N20 | H101 | C59 | 90.0° | 179.9° |
| N20 | C63 | C64 | C65 | 90.0° | 120.0° |
| N20 | C63 | C64 | H102 | 90.0° | 120.0° |
| N20 | C63 | C65 | H102 | 90.0° | 120.0° |
| N20 | C63 | C64 | O15 | 90.0° | 4.9° |
| N20 | C63 | C64 | O18 | 90.0° | 175.1° |
| N20 | C63 | C65 | C66 | 90.0° | 69.5° |
| N20 | C63 | C65 | H103 | 90.0° | 170.5° |
| N20 | C63 | C65 | H104 | 90.0° | 50.5° |
| H101 | N20 | C63 | C64 | 90.0° | 90.1° |
| H101 | N20 | C63 | C65 | 90.0° | 29.9° |
| H101 | N20 | C63 | H102 | 90.0° | 150.0° |
| C64 | C63 | C65 | H102 | 90.0° | 120.0° |
| C63 | C64 | O15 | O18 | 90.0° | 180.0° |
| C64 | C63 | C65 | C66 | 90.0° | 170.5° |
| C64 | C63 | C65 | H103 | 90.0° | 50.6° |
| C64 | C63 | C65 | H104 | 90.0° | 69.5° |
| C63 | C64 | O18 | H106 | 90.0° | 175.0° |
| C64 | C63 | N20 | C59 | 90.0° | 90.0° |
| C65 | C63 | C64 | O15 | 90.0° | 124.9° |
| C65 | C63 | C64 | O18 | 90.0° | 55.1° |
| C63 | C65 | C66 | H103 | 90.0° | 120.0° |
| C63 | C65 | C66 | H104 | 90.0° | 120.0° |
| C63 | C65 | H103 | H104 | 90.0° | 120.1° |
| C63 | C65 | C66 | O16 | 90.0° | 0.0° |
| C63 | C65 | C66 | O17 | 90.0° | 180.0° |
| C65 | C63 | N20 | C59 | 90.0° | 150.0° |
| H102 | C63 | C64 | O15 | 90.0° | 115.1° |
| H102 | C63 | C64 | O18 | 90.0° | 64.9° |
| H102 | C63 | C65 | C66 | 90.0° | 50.5° |
| H102 | C63 | C65 | H103 | 90.0° | 69.4° |
| H102 | C63 | C65 | H104 | 90.0° | 170.5° |
| H102 | C63 | N20 | C59 | 90.0° | 29.9° |
| O15 | C64 | O18 | H106 | 90.0° | 5.0° |
| C66 | C65 | H103 | H104 | 90.0° | 120.0° |
| C65 | C66 | O16 | O17 | 90.0° | 180.0° |
| C65 | C66 | O17 | H105 | 90.0° | 180.0° |
| 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° |
