PRD_001025
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 | 1.51Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | O1 | doub | 1.21Å | 1.26Å | |
| N2 | C3 | sing | 1.47Å | 1.48Å | |
| N2 | H5 | sing | 0.97Å | 1.00Å | |
| C3 | C4 | sing | 1.51Å | 1.56Å | |
| C3 | C5 | sing | 1.53Å | 1.51Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | O2 | doub | 1.21Å | 1.24Å | |
| C5 | C6 | sing | 1.53Å | 1.51Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | C7 | sing | 1.53Å | 1.53Å | |
| 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 | 1.34Å | |
| N3 | H13 | sing | 0.97Å | 1.00Å | |
| C8 | N4 | sing | 1.33Å | 1.33Å | |
| C8 | N5 | doub | 1.33Å | 1.31Å | |
| 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 | 1.52Å | |
| C9 | C11 | sing | 1.53Å | 1.54Å | |
| C9 | H19 | sing | 1.09Å | 1.10Å | |
| C10 | O3 | doub | 1.21Å | 1.21Å | |
| C11 | S1 | sing | 1.81Å | 1.82Å | |
| C11 | H20 | sing | 1.09Å | 1.10Å | |
| C11 | H21 | sing | 1.09Å | 1.10Å | |
| N7 | C12 | sing | 1.47Å | 1.45Å | |
| N7 | H22 | sing | 0.97Å | 1.00Å | |
| C12 | C13 | sing | 1.51Å | 1.55Å | |
| C12 | C14 | sing | 1.53Å | 1.55Å | |
| C12 | H23 | sing | 1.09Å | 1.10Å | |
| C13 | O4 | doub | 1.21Å | 1.25Å | |
| 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 | |
| N9 | C19 | sing | 1.47Å | 1.44Å | |
| C19 | C18 | sing | 1.53Å | 1.53Å | |
| C18 | C17 | sing | 1.53Å | 1.44Å | |
| C17 | C16 | sing | 1.53Å | 1.53Å | |
| C16 | N8 | sing | 1.46Å | 1.46Å | |
| N8 | C20 | sing | 1.47Å | 1.45Å | |
| C20 | C21 | sing | 1.51Å | 1.51Å | |
| O6 | C21 | doub | 1.21Å | 1.24Å | |
| C16 | H29 | sing | 1.09Å | 1.10Å | |
| C16 | H30 | sing | 1.09Å | 1.10Å | |
| C17 | H31 | sing | 1.09Å | 1.10Å | |
| C17 | H32 | sing | 1.09Å | 1.10Å | |
| C18 | H33 | sing | 1.09Å | 1.10Å | |
| C18 | H34 | sing | 1.09Å | 1.10Å | |
| C19 | H35 | sing | 1.09Å | 1.10Å | |
| C19 | H36 | sing | 1.09Å | 1.10Å | |
| N9 | H37 | sing | 1.01Å | 1.00Å | |
| N9 | H38 | sing | 1.01Å | 1.00Å | |
| C20 | H39 | sing | 1.09Å | 1.10Å | |
| C20 | H40 | sing | 1.09Å | 1.10Å | |
| N10 | C22 | sing | 1.47Å | 1.43Å | |
| N10 | H41 | sing | 0.97Å | 1.00Å | |
| C22 | C23 | sing | 1.51Å | 1.52Å | |
| C22 | C24 | sing | 1.53Å | 1.52Å | |
| C22 | H42 | sing | 1.09Å | 1.10Å | |
| C23 | O7 | doub | 1.21Å | 1.24Å | |
| C24 | O8 | sing | 1.43Å | 1.42Å | |
| C24 | H43 | sing | 1.09Å | 1.10Å | |
| C24 | H44 | sing | 1.09Å | 1.10Å | |
| O8 | H45 | sing | 0.97Å | 0.95Å | |
| N11 | C25 | sing | 1.47Å | 1.50Å | |
| N11 | H46 | sing | 0.97Å | 1.00Å | |
| C25 | C26 | sing | 1.51Å | 1.49Å | |
| C25 | C27 | sing | 1.53Å | 1.53Å | |
| C25 | H47 | sing | 1.09Å | 1.10Å | |
| C26 | O9 | doub | 1.21Å | 1.24Å | |
| C27 | C28 | sing | 1.53Å | 1.55Å | |
| C27 | C29 | sing | 1.53Å | 1.54Å | |
| C27 | H48 | sing | 1.09Å | 1.10Å | |
| C28 | C30 | sing | 1.53Å | 1.52Å | |
| C28 | H49 | sing | 1.09Å | 1.10Å | |
| C28 | H50 | sing | 1.09Å | 1.10Å | |
| C29 | H51 | sing | 1.09Å | 1.10Å | |
| C29 | H52 | sing | 1.09Å | 1.10Å | |
| C29 | H53 | sing | 1.09Å | 1.10Å | |
| C30 | H54 | sing | 1.09Å | 1.10Å | |
| C30 | H55 | sing | 1.09Å | 1.10Å | |
| C30 | H56 | sing | 1.09Å | 1.10Å | |
| N12 | C31 | sing | 1.47Å | 1.45Å | |
| N12 | C35 | sing | 1.47Å | 1.46Å | |
| C31 | C32 | sing | 1.50Å | 1.53Å | |
| C31 | C33 | sing | 1.54Å | 1.53Å | |
| C31 | H57 | sing | 1.09Å | 1.10Å | |
| C32 | O10 | doub | 1.21Å | 1.29Å | |
| C33 | C34 | sing | 1.54Å | 1.49Å | |
| C33 | H58 | sing | 1.09Å | 1.10Å | |
| C33 | H59 | sing | 1.09Å | 1.10Å | |
| C34 | C35 | sing | 1.53Å | 1.49Å | |
| C34 | H60 | sing | 1.09Å | 1.10Å | |
| C34 | H61 | sing | 1.09Å | 1.10Å | |
| C35 | H62 | sing | 1.09Å | 1.10Å | |
| C35 | H63 | sing | 1.09Å | 1.10Å | |
| N13 | C36 | sing | 1.46Å | 1.44Å | |
| N13 | C40 | sing | 1.46Å | 1.48Å | |
| C36 | C37 | sing | 1.51Å | 1.53Å | |
| C36 | C38 | sing | 1.53Å | 1.53Å | |
| C36 | H64 | sing | 1.09Å | 1.10Å | |
| C37 | O11 | doub | 1.21Å | 1.27Å | |
| C38 | C39 | sing | 1.54Å | 1.47Å | |
| C38 | H65 | sing | 1.09Å | 1.10Å | |
| C38 | H66 | sing | 1.09Å | 1.10Å | |
| C39 | C40 | sing | 1.53Å | 1.50Å | |
| C39 | H67 | sing | 1.09Å | 1.10Å | |
| C39 | H68 | sing | 1.09Å | 1.10Å | |
| C40 | H69 | sing | 1.09Å | 1.10Å | |
| C40 | H70 | sing | 1.09Å | 1.10Å | |
| N14 | C41 | sing | 1.47Å | 1.46Å | |
| N14 | H71 | sing | 0.97Å | 1.00Å | |
| C41 | C42 | sing | 1.51Å | 1.51Å | |
| C41 | C43 | sing | 1.53Å | 1.53Å | |
| C41 | H72 | sing | 1.09Å | 1.10Å | |
| C42 | O12 | doub | 1.21Å | 1.26Å | |
| C43 | C44 | sing | 1.53Å | 1.53Å | |
| C43 | C45 | sing | 1.53Å | 1.52Å | |
| C43 | H73 | sing | 1.09Å | 1.10Å | |
| C44 | C46 | sing | 1.53Å | 1.53Å | |
| C44 | H74 | sing | 1.09Å | 1.10Å | |
| C44 | H75 | sing | 1.09Å | 1.10Å | |
| C45 | H76 | sing | 1.09Å | 1.10Å | |
| C45 | H77 | sing | 1.09Å | 1.10Å | |
| C45 | H78 | sing | 1.09Å | 1.10Å | |
| C46 | H79 | sing | 1.09Å | 1.10Å | |
| C46 | H80 | sing | 1.09Å | 1.10Å | |
| C46 | H81 | sing | 1.09Å | 1.10Å | |
| N15 | C47 | sing | 1.47Å | 1.45Å | |
| N15 | H82 | sing | 0.97Å | 1.00Å | |
| C47 | C48 | sing | 1.51Å | 1.51Å | |
| C47 | C49 | sing | 1.53Å | 1.48Å | |
| C47 | H83 | sing | 1.09Å | 1.10Å | |
| C48 | O13 | doub | 1.21Å | 1.25Å | |
| C49 | S2 | sing | 1.81Å | 1.76Å | |
| C49 | H84 | sing | 1.09Å | 1.10Å | |
| C49 | H85 | sing | 1.09Å | 1.10Å | |
| N16 | C50 | sing | 1.46Å | 1.47Å | |
| N16 | H86 | sing | 0.97Å | 1.00Å | |
| C50 | C51 | sing | 1.51Å | 1.53Å | |
| C50 | C52 | sing | 1.53Å | 1.53Å | |
| C50 | H87 | sing | 1.09Å | 1.10Å | |
| C51 | O14 | doub | 1.21Å | 1.23Å | |
| C52 | C53 | sing | 1.51Å | 1.50Å | |
| C52 | H88 | sing | 1.09Å | 1.10Å | |
| C52 | H89 | sing | 1.09Å | 1.10Å | |
| C53 | C54 | doub | 1.38Å | 1.38Å | Aromatic |
| C53 | C55 | sing | 1.38Å | 1.41Å | Aromatic |
| C54 | C56 | sing | 1.38Å | 1.40Å | Aromatic |
| C54 | H90 | sing | 1.08Å | 1.08Å | |
| C55 | C57 | doub | 1.38Å | 1.39Å | Aromatic |
| C55 | H91 | sing | 1.08Å | 1.08Å | |
| C56 | C58 | doub | 1.38Å | 1.39Å | Aromatic |
| C56 | H92 | sing | 1.08Å | 1.08Å | |
| C57 | C58 | sing | 1.38Å | 1.39Å | Aromatic |
| C57 | H93 | sing | 1.08Å | 1.08Å | |
| C58 | H94 | sing | 1.08Å | 1.08Å | |
| N17 | C59 | sing | 1.47Å | 0.00Å | |
| N17 | C63 | sing | 1.47Å | 0.00Å | |
| C59 | C60 | sing | 1.51Å | 0.00Å | |
| C59 | C61 | sing | 1.54Å | 0.00Å | |
| C59 | H95 | sing | 1.09Å | 0.00Å | |
| C60 | O15 | doub | 1.21Å | 0.00Å | |
| C61 | C62 | sing | 1.55Å | 0.00Å | |
| C61 | H96 | sing | 1.09Å | 0.00Å | |
| C61 | H97 | sing | 1.09Å | 0.00Å | |
| C62 | C63 | sing | 1.55Å | 0.00Å | |
| C62 | H98 | sing | 1.09Å | 0.00Å | |
| C62 | H99 | sing | 1.09Å | 0.00Å | |
| C63 | H100 | sing | 1.09Å | 0.00Å | |
| C63 | H101 | sing | 1.09Å | 0.00Å | |
| N18 | C64 | sing | 1.46Å | 0.00Å | |
| N18 | H102 | sing | 0.97Å | 0.00Å | |
| C64 | C65 | sing | 1.51Å | 0.00Å | |
| C64 | C66 | sing | 1.53Å | 0.00Å | |
| C64 | H103 | sing | 1.09Å | 0.00Å | |
| C65 | O16 | doub | 1.21Å | 0.00Å | |
| C65 | O19 | sing | 1.34Å | 0.00Å | |
| C66 | C67 | sing | 1.51Å | 0.00Å | |
| C66 | H104 | sing | 1.09Å | 0.00Å | |
| C66 | H105 | sing | 1.09Å | 0.00Å | |
| C67 | O17 | doub | 1.21Å | 0.00Å | |
| C67 | O18 | sing | 1.34Å | 0.00Å | |
| O18 | H106 | sing | 0.97Å | 0.00Å | |
| O19 | H107 | sing | 0.97Å | 0.00Å | |
| C2 | N2 | sing | 1.35Å | 1.34Å | |
| C4 | N6 | sing | 1.35Å | 1.31Å | |
| C10 | N7 | sing | 1.36Å | 1.33Å | |
| S1 | S2 | sing | 2.05Å | 2.01Å | |
| C13 | N8 | sing | 1.35Å | 1.41Å | |
| C21 | N10 | sing | 1.36Å | 1.38Å | |
| C23 | N11 | sing | 1.36Å | 1.33Å | |
| C26 | N12 | sing | 1.35Å | 1.35Å | |
| C32 | N13 | sing | 1.35Å | 1.34Å | |
| C37 | N14 | sing | 1.36Å | 1.33Å | |
| C42 | N15 | sing | 1.35Å | 1.33Å | |
| C48 | N16 | sing | 1.35Å | 1.32Å | |
| C51 | N17 | sing | 1.35Å | 30.15Å | |
| C60 | N18 | 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 | 111.8° | 109.5° |
| N1 | C1 | H3 | 108.9° | 109.5° |
| N1 | C1 | H4 | 108.9° | 109.5° |
| H1 | N1 | H2 | 109.4° | 111.0° |
| C2 | C1 | H3 | 108.9° | 109.5° |
| C2 | C1 | H4 | 108.9° | 109.4° |
| C1 | C2 | O1 | 119.7° | 120.0° |
| C1 | C2 | N2 | 116.2° | 120.0° |
| H3 | C1 | H4 | 109.5° | 109.4° |
| O1 | C2 | N2 | 124.0° | 120.0° |
| C3 | N2 | H5 | 119.8° | 120.0° |
| N2 | C3 | C4 | 110.1° | 109.5° |
| N2 | C3 | C5 | 111.2° | 109.4° |
| N2 | C3 | H6 | 108.1° | 109.5° |
| C3 | N2 | C2 | 120.3° | 120.0° |
| H5 | N2 | C2 | 119.8° | 120.0° |
| C4 | C3 | C5 | 112.5° | 109.5° |
| C4 | C3 | H6 | 107.1° | 109.5° |
| C3 | C4 | O2 | 123.5° | 120.0° |
| C3 | C4 | N6 | 116.3° | 120.0° |
| C5 | C3 | H6 | 107.7° | 109.5° |
| C3 | C5 | C6 | 113.8° | 109.4° |
| C3 | C5 | H7 | 108.4° | 109.5° |
| C3 | C5 | H8 | 108.4° | 109.5° |
| O2 | C4 | N6 | 120.1° | 119.9° |
| C6 | C5 | H7 | 108.4° | 109.5° |
| C6 | C5 | H8 | 108.4° | 109.5° |
| C5 | C6 | C7 | 111.5° | 109.4° |
| C5 | C6 | H9 | 108.9° | 109.5° |
| C5 | C6 | H10 | 109.0° | 109.5° |
| H7 | C5 | H8 | 109.5° | 109.5° |
| C7 | C6 | H9 | 109.0° | 109.4° |
| C7 | C6 | H10 | 108.9° | 109.4° |
| C6 | C7 | N3 | 109.5° | 109.5° |
| C6 | C7 | H11 | 109.5° | 109.5° |
| C6 | C7 | H12 | 109.5° | 109.4° |
| H9 | C6 | H10 | 109.5° | 109.5° |
| N3 | C7 | H11 | 109.5° | 109.5° |
| N3 | C7 | H12 | 109.5° | 109.4° |
| C7 | N3 | C8 | 126.0° | 120.0° |
| C7 | N3 | H13 | 117.0° | 120.0° |
| H11 | C7 | H12 | 109.5° | 109.5° |
| C8 | N3 | H13 | 117.0° | 120.0° |
| N3 | C8 | N4 | 122.9° | 120.0° |
| N3 | C8 | N5 | 118.0° | 120.0° |
| N4 | C8 | N5 | 119.1° | 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° | 120.0° |
| H14 | N4 | H15 | 120.0° | 120.0° |
| H16 | N5 | H17 | 120.0° | 120.0° |
| C9 | N6 | H18 | 119.2° | 120.0° |
| N6 | C9 | C10 | 112.0° | 109.5° |
| N6 | C9 | C11 | 109.9° | 109.5° |
| N6 | C9 | H19 | 109.9° | 109.4° |
| C9 | N6 | C4 | 121.6° | 120.0° |
| H18 | N6 | C4 | 119.2° | 120.0° |
| C10 | C9 | C11 | 107.3° | 109.5° |
| C10 | C9 | H19 | 109.0° | 109.5° |
| C9 | C10 | O3 | 123.2° | 120.3° |
| C9 | C10 | N7 | 115.2° | 119.5° |
| C11 | C9 | H19 | 108.7° | 109.5° |
| C9 | C11 | S1 | 120.1° | 109.5° |
| C9 | C11 | H20 | 106.8° | 109.5° |
| C9 | C11 | H21 | 106.8° | 109.5° |
| O3 | C10 | N7 | 121.5° | 120.2° |
| S1 | C11 | H20 | 106.8° | 109.5° |
| S1 | C11 | H21 | 106.8° | 109.5° |
| C11 | S1 | S2 | 104.9° | 103.1° |
| H20 | C11 | H21 | 109.4° | 109.4° |
| C12 | N7 | H22 | 118.9° | 121.0° |
| N7 | C12 | C13 | 105.7° | 109.2° |
| N7 | C12 | C14 | 110.6° | 109.6° |
| N7 | C12 | H23 | 111.3° | 109.5° |
| C12 | N7 | C10 | 122.2° | 118.1° |
| H22 | N7 | C10 | 118.9° | 120.9° |
| C13 | C12 | C14 | 109.5° | 109.5° |
| C13 | C12 | H23 | 109.8° | 109.5° |
| C12 | C13 | O4 | 122.8° | 120.2° |
| C12 | C13 | N8 | 117.3° | 119.6° |
| C14 | C12 | H23 | 109.9° | 109.6° |
| C12 | C14 | O5 | 109.2° | 109.5° |
| C12 | C14 | C15 | 112.6° | 109.5° |
| C12 | C14 | H24 | 107.7° | 109.5° |
| O4 | C13 | N8 | 118.9° | 120.2° |
| O5 | C14 | C15 | 110.1° | 109.5° |
| O5 | C14 | H24 | 109.2° | 109.4° |
| C14 | O5 | H25 | 109.5° | 114.0° |
| C15 | C14 | H24 | 108.0° | 109.5° |
| C14 | C15 | H26 | 109.5° | 109.5° |
| C14 | C15 | H27 | 109.5° | 109.5° |
| C14 | C15 | H28 | 109.5° | 109.5° |
| H26 | C15 | H27 | 109.4° | 109.5° |
| H26 | C15 | H28 | 109.5° | 109.5° |
| H27 | C15 | H28 | 109.5° | 109.4° |
| N9 | C19 | C18 | 108.5° | 109.4° |
| N9 | C19 | H35 | 109.7° | 109.5° |
| N9 | C19 | H36 | 109.7° | 109.5° |
| C19 | N9 | H37 | 109.5° | 111.0° |
| C19 | N9 | H38 | 109.5° | 111.0° |
| C19 | C18 | C17 | 109.6° | 109.5° |
| C19 | C18 | H33 | 109.4° | 109.5° |
| C19 | C18 | H34 | 109.5° | 109.5° |
| C18 | C19 | H35 | 109.7° | 109.5° |
| C18 | C19 | H36 | 109.7° | 109.5° |
| C18 | C17 | C16 | 115.7° | 109.5° |
| C18 | C17 | H31 | 107.9° | 109.4° |
| C18 | C17 | H32 | 107.9° | 109.4° |
| C17 | C18 | H33 | 109.4° | 109.4° |
| C17 | C18 | H34 | 109.4° | 109.5° |
| C17 | C16 | N8 | 104.3° | 109.5° |
| C17 | C16 | H29 | 110.8° | 109.5° |
| C17 | C16 | H30 | 110.7° | 109.5° |
| C16 | C17 | H31 | 107.9° | 109.5° |
| C16 | C17 | H32 | 107.9° | 109.5° |
| C16 | N8 | C20 | 117.5° | 120.7° |
| N8 | C16 | H29 | 110.8° | 109.5° |
| N8 | C16 | H30 | 110.8° | 109.5° |
| C16 | N8 | C13 | 122.2° | 120.7° |
| N8 | C20 | C21 | 113.6° | 109.0° |
| N8 | C20 | H39 | 108.4° | 109.5° |
| N8 | C20 | H40 | 108.4° | 109.5° |
| C20 | N8 | C13 | 119.0° | 118.7° |
| C20 | C21 | O6 | 120.6° | 120.2° |
| C21 | C20 | H39 | 108.4° | 109.5° |
| C21 | C20 | H40 | 108.4° | 109.6° |
| C20 | C21 | N10 | 117.1° | 119.6° |
| O6 | C21 | N10 | 122.2° | 120.2° |
| H29 | C16 | H30 | 109.5° | 109.4° |
| H31 | C17 | H32 | 109.5° | 109.5° |
| H33 | C18 | H34 | 109.5° | 109.5° |
| H35 | C19 | H36 | 109.5° | 109.5° |
| H37 | N9 | H38 | 109.5° | 111.0° |
| H39 | C20 | H40 | 109.4° | 109.6° |
| C22 | N10 | H41 | 120.6° | 121.1° |
| N10 | C22 | C23 | 110.6° | 109.2° |
| N10 | C22 | C24 | 107.2° | 109.5° |
| N10 | C22 | H42 | 109.3° | 109.5° |
| C22 | N10 | C21 | 118.7° | 117.8° |
| H41 | N10 | C21 | 120.7° | 121.1° |
| C23 | C22 | C24 | 113.2° | 109.5° |
| C23 | C22 | H42 | 108.2° | 109.5° |
| C22 | C23 | O7 | 120.5° | 120.1° |
| C22 | C23 | N11 | 117.0° | 119.8° |
| C24 | C22 | H42 | 108.2° | 109.5° |
| C22 | C24 | O8 | 110.3° | 109.5° |
| C22 | C24 | H43 | 109.2° | 109.4° |
| C22 | C24 | H44 | 109.2° | 109.4° |
| O7 | C23 | N11 | 122.5° | 120.1° |
| O8 | C24 | H43 | 109.3° | 109.4° |
| O8 | C24 | H44 | 109.3° | 109.5° |
| C24 | O8 | H45 | 109.5° | 114.0° |
| H43 | C24 | H44 | 109.5° | 109.5° |
| C25 | N11 | H46 | 119.3° | 121.0° |
| N11 | C25 | C26 | 106.6° | 110.0° |
| N11 | C25 | C27 | 113.4° | 109.4° |
| N11 | C25 | H47 | 108.5° | 109.4° |
| C25 | N11 | C23 | 121.4° | 118.0° |
| H46 | N11 | C23 | 119.3° | 121.0° |
| C26 | C25 | C27 | 111.6° | 109.4° |
| C26 | C25 | H47 | 108.6° | 109.4° |
| C25 | C26 | O9 | 119.8° | 120.1° |
| C25 | C26 | N12 | 117.2° | 119.8° |
| C27 | C25 | H47 | 108.0° | 109.3° |
| C25 | C27 | C28 | 109.0° | 109.4° |
| C25 | C27 | C29 | 108.8° | 109.5° |
| C25 | C27 | H48 | 108.5° | 109.5° |
| O9 | C26 | N12 | 122.8° | 120.1° |
| C28 | C27 | C29 | 113.9° | 109.5° |
| C28 | C27 | H48 | 108.2° | 109.5° |
| C27 | C28 | C30 | 114.3° | 109.4° |
| C27 | C28 | H49 | 108.3° | 109.5° |
| C27 | C28 | H50 | 108.3° | 109.5° |
| C29 | C27 | H48 | 108.4° | 109.5° |
| C27 | C29 | H51 | 109.5° | 109.5° |
| C27 | C29 | H52 | 109.5° | 109.5° |
| C27 | C29 | H53 | 109.5° | 109.4° |
| C30 | C28 | H49 | 108.2° | 109.4° |
| C30 | C28 | H50 | 108.2° | 109.4° |
| C28 | C30 | H54 | 109.5° | 109.5° |
| C28 | C30 | H55 | 109.5° | 109.4° |
| C28 | C30 | H56 | 109.5° | 109.4° |
| H49 | C28 | H50 | 109.5° | 109.5° |
| H51 | C29 | H52 | 109.4° | 109.5° |
| H51 | C29 | H53 | 109.4° | 109.4° |
| H52 | C29 | H53 | 109.5° | 109.4° |
| H54 | C30 | H55 | 109.4° | 109.5° |
| H54 | C30 | H56 | 109.5° | 109.5° |
| H55 | C30 | H56 | 109.4° | 109.5° |
| C31 | N12 | C35 | 112.5° | 108.7° |
| N12 | C31 | C32 | 112.2° | 110.9° |
| N12 | C31 | C33 | 103.7° | 107.5° |
| N12 | C31 | H57 | 110.4° | 109.0° |
| C31 | N12 | C26 | 130.8° | 126.3° |
| N12 | C35 | C34 | 104.2° | 107.9° |
| N12 | C35 | H62 | 110.8° | 109.8° |
| N12 | C35 | H63 | 110.8° | 109.8° |
| C35 | N12 | C26 | 116.7° | 125.0° |
| C32 | C31 | C33 | 111.7° | 110.5° |
| C32 | C31 | H57 | 109.4° | 109.6° |
| C31 | C32 | O10 | 121.4° | 119.5° |
| C31 | C32 | N13 | 116.0° | 121.1° |
| C33 | C31 | H57 | 109.3° | 109.2° |
| C31 | C33 | C34 | 104.6° | 105.3° |
| C31 | C33 | H58 | 110.7° | 110.2° |
| C31 | C33 | H59 | 110.7° | 110.2° |
| O10 | C32 | N13 | 122.5° | 119.4° |
| C34 | C33 | H58 | 110.7° | 110.3° |
| C34 | C33 | H59 | 110.7° | 110.3° |
| C33 | C34 | C35 | 108.5° | 106.4° |
| C33 | C34 | H60 | 109.7° | 110.1° |
| C33 | C34 | H61 | 109.7° | 110.1° |
| H58 | C33 | H59 | 109.5° | 110.3° |
| C35 | C34 | H60 | 109.7° | 110.0° |
| C35 | C34 | H61 | 109.7° | 110.1° |
| C34 | C35 | H62 | 110.8° | 109.8° |
| C34 | C35 | H63 | 110.8° | 109.8° |
| H60 | C34 | H61 | 109.5° | 110.1° |
| H62 | C35 | H63 | 109.5° | 109.8° |
| C36 | N13 | C40 | 112.7° | 109.2° |
| N13 | C36 | C37 | 115.0° | 110.4° |
| N13 | C36 | C38 | 104.1° | 108.0° |
| N13 | C36 | H64 | 110.6° | 109.7° |
| C36 | N13 | C32 | 116.6° | 125.3° |
| N13 | C40 | C39 | 103.8° | 108.4° |
| N13 | C40 | H69 | 110.9° | 109.7° |
| N13 | C40 | H70 | 110.9° | 109.7° |
| C40 | N13 | C32 | 130.6° | 125.5° |
| C37 | C36 | C38 | 108.2° | 109.7° |
| C37 | C36 | H64 | 109.4° | 109.4° |
| C36 | C37 | O11 | 121.3° | 120.6° |
| C36 | C37 | N14 | 114.9° | 118.8° |
| C38 | C36 | H64 | 109.4° | 109.7° |
| C36 | C38 | C39 | 107.5° | 106.2° |
| C36 | C38 | H65 | 110.0° | 110.1° |
| C36 | C38 | H66 | 110.0° | 110.1° |
| O11 | C37 | N14 | 123.7° | 120.6° |
| C39 | C38 | H65 | 110.0° | 110.1° |
| C39 | C38 | H66 | 109.9° | 110.1° |
| C38 | C39 | C40 | 106.8° | 106.0° |
| C38 | C39 | H67 | 110.2° | 110.1° |
| C38 | C39 | H68 | 110.1° | 110.1° |
| H65 | C38 | H66 | 109.5° | 110.1° |
| C40 | C39 | H67 | 110.1° | 110.2° |
| C40 | C39 | H68 | 110.1° | 110.2° |
| C39 | C40 | H69 | 110.8° | 109.7° |
| C39 | C40 | H70 | 110.9° | 109.7° |
| H67 | C39 | H68 | 109.5° | 110.1° |
| H69 | C40 | H70 | 109.5° | 109.6° |
| C41 | N14 | H71 | 119.7° | 120.8° |
| N14 | C41 | C42 | 104.7° | 109.0° |
| N14 | C41 | C43 | 114.3° | 109.5° |
| N14 | C41 | H72 | 109.7° | 109.6° |
| C41 | N14 | C37 | 120.5° | 118.4° |
| H71 | N14 | C37 | 119.7° | 120.8° |
| C42 | C41 | C43 | 110.0° | 109.5° |
| C42 | C41 | H72 | 109.1° | 109.5° |
| C41 | C42 | O12 | 121.0° | 120.1° |
| C41 | C42 | N15 | 116.6° | 119.8° |
| C43 | C41 | H72 | 108.8° | 109.7° |
| C41 | C43 | C44 | 110.8° | 109.4° |
| C41 | C43 | C45 | 109.3° | 109.5° |
| C41 | C43 | H73 | 108.8° | 109.5° |
| O12 | C42 | N15 | 122.4° | 120.1° |
| C44 | C43 | C45 | 110.2° | 109.5° |
| C44 | C43 | H73 | 108.8° | 109.4° |
| C43 | C44 | C46 | 116.3° | 109.5° |
| C43 | C44 | H74 | 107.7° | 109.5° |
| C43 | C44 | H75 | 107.7° | 109.4° |
| C45 | C43 | H73 | 109.0° | 109.5° |
| C43 | C45 | H76 | 109.5° | 109.5° |
| C43 | C45 | H77 | 109.5° | 109.5° |
| C43 | C45 | H78 | 109.5° | 109.5° |
| C46 | C44 | H74 | 107.8° | 109.5° |
| C46 | C44 | H75 | 107.7° | 109.5° |
| C44 | C46 | H79 | 109.5° | 109.5° |
| C44 | C46 | H80 | 109.5° | 109.5° |
| C44 | C46 | H81 | 109.5° | 109.5° |
| H74 | C44 | H75 | 109.5° | 109.5° |
| H76 | C45 | H77 | 109.4° | 109.4° |
| H76 | C45 | H78 | 109.4° | 109.4° |
| H77 | C45 | H78 | 109.5° | 109.5° |
| H79 | C46 | H80 | 109.5° | 109.4° |
| H79 | C46 | H81 | 109.5° | 109.5° |
| H80 | C46 | H81 | 109.5° | 109.5° |
| C47 | N15 | H82 | 120.1° | 120.7° |
| N15 | C47 | C48 | 111.4° | 109.6° |
| N15 | C47 | C49 | 111.1° | 109.1° |
| N15 | C47 | H83 | 109.0° | 109.4° |
| C47 | N15 | C42 | 119.8° | 118.6° |
| H82 | N15 | C42 | 120.1° | 120.7° |
| C48 | C47 | C49 | 108.7° | 109.5° |
| C48 | C47 | H83 | 108.1° | 109.5° |
| C47 | C48 | O13 | 122.0° | 120.0° |
| C47 | C48 | N16 | 114.4° | 120.0° |
| C49 | C47 | H83 | 108.5° | 109.6° |
| C47 | C49 | S2 | 119.6° | 109.5° |
| C47 | C49 | H84 | 106.9° | 109.5° |
| C47 | C49 | H85 | 106.9° | 109.5° |
| O13 | C48 | N16 | 123.6° | 120.0° |
| S2 | C49 | H84 | 106.9° | 109.3° |
| S2 | C49 | H85 | 106.9° | 109.5° |
| C49 | S2 | S1 | 93.3° | 103.0° |
| H84 | C49 | H85 | 109.5° | 109.5° |
| C50 | N16 | H86 | 118.4° | 120.0° |
| N16 | C50 | C51 | 109.4° | 109.5° |
| N16 | C50 | C52 | 109.1° | 109.4° |
| N16 | C50 | H87 | 110.4° | 109.5° |
| C50 | N16 | C48 | 123.1° | 120.0° |
| H86 | N16 | C48 | 118.5° | 120.0° |
| C51 | C50 | C52 | 108.9° | 109.5° |
| C51 | C50 | H87 | 109.5° | 109.5° |
| C50 | C51 | O14 | 119.4° | 120.0° |
| C50 | C51 | N17 | 47.8° | 120.0° |
| C52 | C50 | H87 | 109.5° | 109.4° |
| C50 | C52 | C53 | 113.9° | 109.5° |
| C50 | C52 | H88 | 108.3° | 109.5° |
| C50 | C52 | H89 | 108.4° | 109.5° |
| O14 | C51 | N17 | 73.9° | 120.0° |
| C53 | C52 | H88 | 108.4° | 109.5° |
| C53 | C52 | H89 | 108.3° | 109.5° |
| C52 | C53 | C54 | 120.9° | 120.0° |
| C52 | C53 | C55 | 120.7° | 120.0° |
| H88 | C52 | H89 | 109.5° | 109.4° |
| C54 | C53 | C55 | 118.4° | 120.0° |
| C53 | C54 | C56 | 120.2° | 120.0° |
| C53 | C54 | H90 | 119.9° | 120.0° |
| C53 | C55 | C57 | 122.0° | 120.0° |
| C53 | C55 | H91 | 119.0° | 120.0° |
| C56 | C54 | H90 | 119.9° | 120.0° |
| C54 | C56 | C58 | 120.5° | 120.0° |
| C54 | C56 | H92 | 119.7° | 120.1° |
| C57 | C55 | H91 | 119.0° | 120.0° |
| C55 | C57 | C58 | 118.6° | 120.0° |
| C55 | C57 | H93 | 120.7° | 120.0° |
| C58 | C56 | H92 | 119.8° | 120.0° |
| C56 | C58 | C57 | 120.2° | 120.0° |
| C56 | C58 | H94 | 119.9° | 120.0° |
| C58 | C57 | H93 | 120.7° | 120.0° |
| C57 | C58 | H94 | 119.9° | 120.0° |
| C59 | N17 | C63 | 90.0° | 108.7° |
| N17 | C59 | C60 | 90.0° | 109.9° |
| N17 | C59 | C61 | 90.0° | 107.3° |
| N17 | C59 | H95 | 90.0° | 109.9° |
| C59 | N17 | C51 | 90.0° | 125.7° |
| N17 | C63 | C62 | 90.0° | 104.8° |
| N17 | C63 | H100 | 90.0° | 110.4° |
| N17 | C63 | H101 | 90.0° | 110.4° |
| C63 | N17 | C51 | 90.0° | 125.6° |
| C60 | C59 | C61 | 90.0° | 109.9° |
| C60 | C59 | H95 | 90.0° | 109.9° |
| C59 | C60 | O15 | 90.0° | 120.0° |
| C59 | C60 | N18 | 90.0° | 120.1° |
| C61 | C59 | H95 | 90.0° | 110.0° |
| C59 | C61 | C62 | 90.0° | 102.9° |
| C59 | C61 | H96 | 90.0° | 110.7° |
| C59 | C61 | H97 | 90.0° | 110.7° |
| O15 | C60 | N18 | 90.0° | 120.0° |
| C62 | C61 | H96 | 90.0° | 110.7° |
| C62 | C61 | H97 | 90.0° | 110.7° |
| C61 | C62 | C63 | 90.0° | 101.5° |
| C61 | C62 | H98 | 90.0° | 111.0° |
| C61 | C62 | H99 | 90.0° | 111.0° |
| H96 | C61 | H97 | 90.0° | 110.8° |
| C63 | C62 | H98 | 90.0° | 111.2° |
| C63 | C62 | H99 | 90.0° | 111.0° |
| C62 | C63 | H100 | 90.0° | 110.5° |
| C62 | C63 | H101 | 90.0° | 110.4° |
| H98 | C62 | H99 | 90.0° | 110.9° |
| H100 | C63 | H101 | 90.0° | 110.3° |
| C64 | N18 | H102 | 90.0° | 120.0° |
| N18 | C64 | C65 | 90.0° | 109.5° |
| N18 | C64 | C66 | 90.0° | 109.5° |
| N18 | C64 | H103 | 90.0° | 109.4° |
| C64 | N18 | C60 | 90.0° | 120.1° |
| H102 | N18 | C60 | 90.0° | 120.0° |
| C65 | C64 | C66 | 90.0° | 109.5° |
| C65 | C64 | H103 | 90.0° | 109.5° |
| C64 | C65 | O16 | 90.0° | 120.0° |
| C64 | C65 | O19 | 90.0° | 120.0° |
| C66 | C64 | H103 | 90.0° | 109.5° |
| C64 | C66 | C67 | 90.0° | 109.5° |
| C64 | C66 | H104 | 90.0° | 109.5° |
| C64 | C66 | H105 | 90.0° | 109.4° |
| O16 | C65 | O19 | 90.0° | 120.0° |
| C65 | O19 | H107 | 90.0° | 117.0° |
| C67 | C66 | H104 | 90.0° | 109.5° |
| C67 | C66 | H105 | 90.0° | 109.4° |
| C66 | C67 | O17 | 90.0° | 120.0° |
| C66 | C67 | O18 | 90.0° | 120.0° |
| H104 | C66 | H105 | 90.0° | 109.5° |
| O17 | C67 | O18 | 90.0° | 120.0° |
| C67 | O18 | H106 | 90.0° | 116.9° |
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 | 120.3° | 120.1° |
| N1 | C1 | C2 | H4 | 120.4° | 120.0° |
| N1 | C1 | H3 | H4 | 118.9° | 120.0° |
| N1 | C1 | C2 | O1 | 5.7° | 0.0° |
| N1 | C1 | C2 | N2 | 176.5° | 180.0° |
| H1 | N1 | C1 | C2 | 180.0° | 180.0° |
| H1 | N1 | C1 | H3 | 59.6° | 59.9° |
| H1 | N1 | C1 | H4 | 59.7° | 60.0° |
| H2 | N1 | C1 | C2 | 60.0° | 56.0° |
| H2 | N1 | C1 | H3 | 60.4° | 64.0° |
| H2 | N1 | C1 | H4 | 179.6° | 176.0° |
| C2 | C1 | H3 | H4 | 119.0° | 119.9° |
| C1 | C2 | O1 | N2 | 177.6° | 180.0° |
| C1 | C2 | N2 | C3 | 174.0° | 180.0° |
| C1 | C2 | N2 | H5 | 6.0° | 0.1° |
| H3 | C1 | C2 | O1 | 126.1° | 120.0° |
| H3 | C1 | C2 | N2 | 56.1° | 59.9° |
| H4 | C1 | C2 | O1 | 114.6° | 120.0° |
| H4 | C1 | C2 | N2 | 63.2° | 60.0° |
| O1 | C2 | N2 | C3 | 3.7° | 0.1° |
| O1 | C2 | N2 | H5 | 176.3° | 179.9° |
| C3 | N2 | H5 | C2 | 180.0° | 179.9° |
| N2 | C3 | C4 | C5 | 124.5° | 120.0° |
| N2 | C3 | C4 | H6 | 117.3° | 120.0° |
| N2 | C3 | C5 | H6 | 118.3° | 120.0° |
| N2 | C3 | C4 | O2 | 67.6° | 5.4° |
| N2 | C3 | C5 | C6 | 166.4° | 60.6° |
| N2 | C3 | C5 | H7 | 73.0° | 59.5° |
| N2 | C3 | C5 | H8 | 45.8° | 179.5° |
| N2 | C3 | C4 | N6 | 108.9° | 174.6° |
| H5 | N2 | C3 | C4 | 108.1° | 94.9° |
| H5 | N2 | C3 | C5 | 17.2° | 25.1° |
| H5 | N2 | C3 | H6 | 135.2° | 145.0° |
| C4 | C3 | C5 | H6 | 117.8° | 120.0° |
| C3 | C4 | O2 | N6 | 176.4° | 180.0° |
| C4 | C3 | C5 | C6 | 42.5° | 179.4° |
| C4 | C3 | C5 | H7 | 163.1° | 60.6° |
| C4 | C3 | C5 | H8 | 78.2° | 59.4° |
| C3 | C4 | N6 | C9 | 173.1° | 175.0° |
| C3 | C4 | N6 | H18 | 6.9° | 5.0° |
| C4 | C3 | N2 | C2 | 71.9° | 85.0° |
| C5 | C3 | C4 | O2 | 56.9° | 114.6° |
| 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 | 170.6° | 175.0° |
| C3 | C5 | C6 | H9 | 69.0° | 65.0° |
| C3 | C5 | C6 | H10 | 50.4° | 55.1° |
| C5 | C3 | N2 | C2 | 162.8° | 155.0° |
| C5 | C3 | C4 | N6 | 126.6° | 65.4° |
| H6 | C3 | C4 | O2 | 175.1° | 125.4° |
| H6 | C3 | C5 | C6 | 75.3° | 59.4° |
| H6 | C3 | C5 | H7 | 45.3° | 179.4° |
| H6 | C3 | C5 | H8 | 164.0° | 60.6° |
| H6 | C3 | N2 | C2 | 44.8° | 35.1° |
| H6 | C3 | C4 | N6 | 8.4° | 54.6° |
| O2 | C4 | N6 | C9 | 3.5° | 5.0° |
| O2 | C4 | N6 | H18 | 176.5° | 175.0° |
| C6 | C5 | H7 | H8 | 118.1° | 120.0° |
| C5 | C6 | C7 | H9 | 120.3° | 120.0° |
| C5 | C6 | C7 | H10 | 120.3° | 120.0° |
| C5 | C6 | H9 | H10 | 119.1° | 120.1° |
| C5 | C6 | C7 | N3 | 121.3° | 180.0° |
| C5 | C6 | C7 | H11 | 118.7° | 60.0° |
| C5 | C6 | C7 | H12 | 1.3° | 60.0° |
| H7 | C5 | C6 | C7 | 50.0° | 55.0° |
| H7 | C5 | C6 | H9 | 170.3° | 175.0° |
| H7 | C5 | C6 | H10 | 70.3° | 64.9° |
| H8 | C5 | C6 | C7 | 68.7° | 65.0° |
| H8 | C5 | C6 | H9 | 51.6° | 55.0° |
| H8 | C5 | C6 | H10 | 171.0° | 175.0° |
| C7 | C6 | H9 | H10 | 119.1° | 119.9° |
| C6 | C7 | N3 | H11 | 120.0° | 120.0° |
| C6 | C7 | N3 | H12 | 120.0° | 119.9° |
| C6 | C7 | H11 | H12 | 120.0° | 120.0° |
| C6 | C7 | N3 | C8 | 91.7° | 180.0° |
| C6 | C7 | N3 | H13 | 88.3° | 0.0° |
| H9 | C6 | C7 | N3 | 1.0° | 59.9° |
| H9 | C6 | C7 | H11 | 121.0° | 180.0° |
| H9 | C6 | C7 | H12 | 119.0° | 60.0° |
| H10 | C6 | C7 | N3 | 118.4° | 60.0° |
| H10 | C6 | C7 | H11 | 1.6° | 60.0° |
| H10 | C6 | C7 | H12 | 121.6° | 180.0° |
| N3 | C7 | H11 | H12 | 120.0° | 120.0° |
| C7 | N3 | C8 | H13 | 180.0° | 179.9° |
| C7 | N3 | C8 | N4 | 2.4° | 0.1° |
| C7 | N3 | C8 | N5 | 178.6° | 180.0° |
| H11 | C7 | N3 | C8 | 28.3° | 60.0° |
| H11 | C7 | N3 | H13 | 151.7° | 120.0° |
| H12 | C7 | N3 | C8 | 148.4° | 60.1° |
| H12 | C7 | N3 | H13 | 31.7° | 120.0° |
| N3 | C8 | N4 | N5 | 179.1° | 179.9° |
| N3 | C8 | N4 | H14 | 179.0° | 0.0° |
| N3 | C8 | N4 | H15 | 1.0° | 179.9° |
| N3 | C8 | N5 | H16 | 179.1° | 180.0° |
| N3 | C8 | N5 | H17 | 0.9° | 0.1° |
| H13 | N3 | C8 | N4 | 177.7° | 180.0° |
| H13 | N3 | C8 | N5 | 1.4° | 0.1° |
| C8 | N4 | H14 | H15 | 180.0° | 180.0° |
| N4 | C8 | N5 | H16 | 0.0° | 0.1° |
| N4 | C8 | N5 | H17 | 180.0° | 179.9° |
| 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 | 120.6° | 120.0° |
| N6 | C9 | C10 | H19 | 121.8° | 120.0° |
| N6 | C9 | C11 | H19 | 120.3° | 119.9° |
| N6 | C9 | C10 | O3 | 24.6° | 167.0° |
| N6 | C9 | C11 | S1 | 58.4° | 116.7° |
| N6 | C9 | C11 | H20 | 63.1° | 3.3° |
| N6 | C9 | C11 | H21 | 179.9° | 123.3° |
| N6 | C9 | C10 | N7 | 158.9° | 13.0° |
| H18 | N6 | C9 | C10 | 37.4° | 99.8° |
| H18 | N6 | C9 | C11 | 81.7° | 20.2° |
| H18 | N6 | C9 | H19 | 158.7° | 140.2° |
| C10 | C9 | C11 | H19 | 117.8° | 120.0° |
| C9 | C10 | O3 | N7 | 176.3° | 180.0° |
| C10 | C9 | C11 | S1 | 179.6° | 123.3° |
| C10 | C9 | C11 | H20 | 58.9° | 116.7° |
| C10 | C9 | C11 | H21 | 58.1° | 3.2° |
| C9 | C10 | N7 | C12 | 172.3° | 179.6° |
| C9 | C10 | N7 | H22 | 7.7° | 0.4° |
| C10 | C9 | N6 | C4 | 142.6° | 80.2° |
| C11 | C9 | C10 | O3 | 96.0° | 73.0° |
| C9 | C11 | S1 | H20 | 121.5° | 120.0° |
| C9 | C11 | S1 | H21 | 121.5° | 120.0° |
| C9 | C11 | H20 | H21 | 115.2° | 120.0° |
| C11 | C9 | N6 | C4 | 98.3° | 159.8° |
| C11 | C9 | C10 | N7 | 80.5° | 107.0° |
| C9 | C11 | S1 | S2 | 103.7° | 149.6° |
| H19 | C9 | C10 | O3 | 146.4° | 47.0° |
| H19 | C9 | C11 | S1 | 61.9° | 3.2° |
| H19 | C9 | C11 | H20 | 176.6° | 123.2° |
| H19 | C9 | C11 | H21 | 59.7° | 116.8° |
| H19 | C9 | N6 | C4 | 21.3° | 39.8° |
| H19 | C9 | C10 | N7 | 37.0° | 133.0° |
| O3 | C10 | N7 | C12 | 4.3° | 0.4° |
| O3 | C10 | N7 | H22 | 175.6° | 179.6° |
| S1 | C11 | H20 | H21 | 115.2° | 120.0° |
| C11 | S1 | S2 | C49 | 104.1° | 67.6° |
| H20 | C11 | S1 | S2 | 134.8° | 29.6° |
| H21 | C11 | S1 | S2 | 17.8° | 90.3° |
| C12 | N7 | H22 | C10 | 180.0° | 180.0° |
| N7 | C12 | C13 | C14 | 119.2° | 120.0° |
| N7 | C12 | C13 | H23 | 120.1° | 119.9° |
| N7 | C12 | C14 | H23 | 123.3° | 120.2° |
| N7 | C12 | C13 | O4 | 40.4° | 30.3° |
| N7 | C12 | C14 | O5 | 59.9° | 54.5° |
| N7 | C12 | C14 | C15 | 62.8° | 65.5° |
| N7 | C12 | C14 | H24 | 178.3° | 174.5° |
| N7 | C12 | C13 | N8 | 151.3° | 149.7° |
| H22 | N7 | C12 | C13 | 90.4° | 34.9° |
| H22 | N7 | C12 | C14 | 28.0° | 154.8° |
| H22 | N7 | C12 | H23 | 150.5° | 85.0° |
| C13 | C12 | C14 | H23 | 120.6° | 120.1° |
| C12 | C13 | O4 | N8 | 168.2° | 180.0° |
| C13 | C12 | C14 | O5 | 56.2° | 65.2° |
| C13 | C12 | C14 | C15 | 178.9° | 174.8° |
| C13 | C12 | C14 | H24 | 62.2° | 54.7° |
| C12 | C13 | N8 | C16 | 23.0° | 0.4° |
| C12 | C13 | N8 | C20 | 170.6° | 179.6° |
| C13 | C12 | N7 | C10 | 89.6° | 145.1° |
| C14 | C12 | C13 | O4 | 78.8° | 150.2° |
| C12 | C14 | O5 | C15 | 124.2° | 120.0° |
| C12 | C14 | O5 | H24 | 117.5° | 120.0° |
| C12 | C14 | C15 | H24 | 118.7° | 120.0° |
| C12 | C14 | O5 | H25 | 24.9° | 65.1° |
| C12 | C14 | C15 | H26 | 180.0° | 105.6° |
| C12 | C14 | C15 | H27 | 60.0° | 134.4° |
| C12 | C14 | C15 | H28 | 60.0° | 14.4° |
| C14 | C12 | N7 | C10 | 152.0° | 25.2° |
| C14 | C12 | C13 | N8 | 89.6° | 29.7° |
| H23 | C12 | C13 | O4 | 160.5° | 89.6° |
| H23 | C12 | C14 | O5 | 176.9° | 174.7° |
| H23 | C12 | C14 | C15 | 60.5° | 54.7° |
| H23 | C12 | C14 | H24 | 58.4° | 65.3° |
| H23 | C12 | N7 | C10 | 29.5° | 95.0° |
| H23 | C12 | C13 | N8 | 31.1° | 90.4° |
| O4 | C13 | N8 | C16 | 168.2° | 179.7° |
| O4 | C13 | N8 | C20 | 1.8° | 0.3° |
| O5 | C14 | C15 | H24 | 119.1° | 120.0° |
| O5 | C14 | C15 | H26 | 57.9° | 14.3° |
| O5 | C14 | C15 | H27 | 177.8° | 105.6° |
| O5 | C14 | C15 | H28 | 62.2° | 134.4° |
| C15 | C14 | O5 | H25 | 149.0° | 175.0° |
| C14 | C15 | H26 | H27 | 120.0° | 120.0° |
| C14 | C15 | H26 | H28 | 120.0° | 120.1° |
| C14 | C15 | H27 | H28 | 120.0° | 120.0° |
| H24 | C14 | O5 | H25 | 92.6° | 54.9° |
| H24 | C14 | C15 | H26 | 61.3° | 134.3° |
| H24 | C14 | C15 | H27 | 58.7° | 14.3° |
| H24 | C14 | C15 | H28 | 178.7° | 105.6° |
| H26 | C15 | H27 | H28 | 120.0° | 120.0° |
| N9 | C19 | C18 | H35 | 119.8° | 120.0° |
| N9 | C19 | C18 | H36 | 119.9° | 120.0° |
| N9 | C19 | C18 | C17 | 175.4° | 175.0° |
| N9 | C19 | C18 | H33 | 64.6° | 55.0° |
| N9 | C19 | C18 | H34 | 55.4° | 65.0° |
| N9 | C19 | H35 | H36 | 120.5° | 120.0° |
| C19 | N9 | H37 | H38 | 120.0° | 124.0° |
| C19 | C18 | C17 | H33 | 120.0° | 120.0° |
| C19 | C18 | C17 | H34 | 120.0° | 120.0° |
| C19 | C18 | C17 | C16 | 177.4° | 175.1° |
| C19 | C18 | C17 | H31 | 56.5° | 65.0° |
| C19 | C18 | C17 | H32 | 61.7° | 55.0° |
| C19 | C18 | H33 | H34 | 120.0° | 120.0° |
| C18 | C19 | H35 | H36 | 120.5° | 120.0° |
| C18 | C19 | N9 | H37 | 180.0° | 180.0° |
| C18 | C19 | N9 | H38 | 60.0° | 56.1° |
| C18 | C17 | C16 | H31 | 120.9° | 119.9° |
| C18 | C17 | C16 | H32 | 120.9° | 120.0° |
| C18 | C17 | C16 | N8 | 150.8° | 170.2° |
| C18 | C17 | C16 | H29 | 31.6° | 50.2° |
| C18 | C17 | C16 | H30 | 90.1° | 69.8° |
| C18 | C17 | H31 | H32 | 117.2° | 119.9° |
| C17 | C18 | H33 | H34 | 119.9° | 120.0° |
| C17 | C18 | C19 | H35 | 55.5° | 65.0° |
| C17 | C18 | C19 | H36 | 64.8° | 55.0° |
| C17 | C16 | N8 | H29 | 119.2° | 120.0° |
| C17 | C16 | N8 | H30 | 119.2° | 120.1° |
| C17 | C16 | N8 | C20 | 85.0° | 132.7° |
| C17 | C16 | H29 | H30 | 122.4° | 120.0° |
| C16 | C17 | H31 | H32 | 117.2° | 120.1° |
| C16 | C17 | C18 | H33 | 62.6° | 55.1° |
| C16 | C17 | C18 | H34 | 57.4° | 64.9° |
| C17 | C16 | N8 | C13 | 81.6° | 47.3° |
| C16 | N8 | C20 | C13 | 167.0° | 180.0° |
| C16 | N8 | C20 | C21 | 106.5° | 38.4° |
| N8 | C16 | H29 | H30 | 122.4° | 120.0° |
| N8 | C16 | C17 | H31 | 88.3° | 69.9° |
| N8 | C16 | C17 | H32 | 29.9° | 50.2° |
| C16 | N8 | C20 | H39 | 132.9° | 158.2° |
| C16 | N8 | C20 | H40 | 14.2° | 81.5° |
| N8 | C20 | C21 | H39 | 120.6° | 119.8° |
| N8 | C20 | C21 | H40 | 120.6° | 119.9° |
| N8 | C20 | C21 | O6 | 126.5° | 57.7° |
| C20 | N8 | C16 | H29 | 34.2° | 107.3° |
| C20 | N8 | C16 | H30 | 155.9° | 12.6° |
| N8 | C20 | H39 | H40 | 118.1° | 120.2° |
| N8 | C20 | C21 | N10 | 54.5° | 122.3° |
| C20 | C21 | O6 | N10 | 178.9° | 180.0° |
| C21 | C20 | H39 | H40 | 118.1° | 120.3° |
| C20 | C21 | N10 | C22 | 173.0° | 177.8° |
| C20 | C21 | N10 | H41 | 7.0° | 2.1° |
| C21 | C20 | N8 | C13 | 86.5° | 141.6° |
| O6 | C21 | C20 | H39 | 112.9° | 177.5° |
| O6 | C21 | C20 | H40 | 5.9° | 62.1° |
| O6 | C21 | N10 | C22 | 6.0° | 2.3° |
| O6 | C21 | N10 | H41 | 174.0° | 177.8° |
| H29 | C16 | C17 | H31 | 152.5° | 170.1° |
| H29 | C16 | C17 | H32 | 89.3° | 69.8° |
| H29 | C16 | N8 | C13 | 159.2° | 72.7° |
| H30 | C16 | C17 | H31 | 30.9° | 50.2° |
| H30 | C16 | C17 | H32 | 149.1° | 170.2° |
| H30 | C16 | N8 | C13 | 37.6° | 167.4° |
| H31 | C17 | C18 | H33 | 176.5° | 175.1° |
| H31 | C17 | C18 | H34 | 63.5° | 55.0° |
| H32 | C17 | C18 | H33 | 58.3° | 65.0° |
| H32 | C17 | C18 | H34 | 178.2° | 175.0° |
| H33 | C18 | C19 | H35 | 175.5° | 175.0° |
| H33 | C18 | C19 | H36 | 55.2° | 64.9° |
| H34 | C18 | C19 | H35 | 64.5° | 55.0° |
| H34 | C18 | C19 | H36 | 175.2° | 175.0° |
| H35 | C19 | N9 | H37 | 60.1° | 60.0° |
| H35 | C19 | N9 | H38 | 59.8° | 176.1° |
| H36 | C19 | N9 | H37 | 60.2° | 60.1° |
| H36 | C19 | N9 | H38 | 179.9° | 63.9° |
| H39 | C20 | N8 | C13 | 34.1° | 21.8° |
| H39 | C20 | C21 | N10 | 66.1° | 2.5° |
| H40 | C20 | N8 | C13 | 152.8° | 98.5° |
| H40 | C20 | C21 | N10 | 175.1° | 117.8° |
| C22 | N10 | H41 | C21 | 180.0° | 179.9° |
| N10 | C22 | C23 | C24 | 120.3° | 119.9° |
| N10 | C22 | C23 | H42 | 119.7° | 119.9° |
| N10 | C22 | C24 | H42 | 117.8° | 120.1° |
| N10 | C22 | C23 | O7 | 6.4° | 61.8° |
| N10 | C22 | C24 | O8 | 49.4° | 60.4° |
| N10 | C22 | C24 | H43 | 169.5° | 59.5° |
| N10 | C22 | C24 | H44 | 70.7° | 179.6° |
| N10 | C22 | C23 | N11 | 171.1° | 118.3° |
| H41 | N10 | C22 | C23 | 81.5° | 18.0° |
| H41 | N10 | C22 | C24 | 42.4° | 101.9° |
| H41 | N10 | C22 | H42 | 159.4° | 138.0° |
| C23 | C22 | C24 | H42 | 119.9° | 120.2° |
| C22 | C23 | O7 | N11 | 177.3° | 179.9° |
| C23 | C22 | C24 | O8 | 72.9° | 179.8° |
| C23 | C22 | C24 | H43 | 47.2° | 60.2° |
| C23 | C22 | C24 | H44 | 167.0° | 59.8° |
| C22 | C23 | N11 | C25 | 175.9° | 178.7° |
| C22 | C23 | N11 | H46 | 4.2° | 1.3° |
| C23 | C22 | N10 | C21 | 98.5° | 162.0° |
| C24 | C22 | C23 | O7 | 113.9° | 178.3° |
| C22 | C24 | O8 | H43 | 120.1° | 119.9° |
| C22 | C24 | O8 | H44 | 120.1° | 120.0° |
| C22 | C24 | H43 | H44 | 119.6° | 120.0° |
| C22 | C24 | O8 | H45 | 74.4° | 175.0° |
| C24 | C22 | N10 | C21 | 137.6° | 78.0° |
| C24 | C22 | C23 | N11 | 68.6° | 1.6° |
| H42 | C22 | C23 | O7 | 126.1° | 58.2° |
| H42 | C22 | C24 | O8 | 167.2° | 59.7° |
| H42 | C22 | C24 | H43 | 72.7° | 179.6° |
| H42 | C22 | C24 | H44 | 47.1° | 60.3° |
| H42 | C22 | N10 | C21 | 20.6° | 42.1° |
| H42 | C22 | C23 | N11 | 51.3° | 121.8° |
| O7 | C23 | N11 | C25 | 6.7° | 1.3° |
| O7 | C23 | N11 | H46 | 173.3° | 178.8° |
| O8 | C24 | H43 | H44 | 119.7° | 120.1° |
| H43 | C24 | O8 | H45 | 45.7° | 55.1° |
| H44 | C24 | O8 | H45 | 165.5° | 65.0° |
| C25 | N11 | H46 | C23 | 180.0° | 179.9° |
| N11 | C25 | C26 | C27 | 124.3° | 120.1° |
| N11 | C25 | C26 | H47 | 116.7° | 120.2° |
| N11 | C25 | C27 | H47 | 120.3° | 119.8° |
| N11 | C25 | C26 | O9 | 72.5° | 71.9° |
| N11 | C25 | C27 | C28 | 61.6° | 60.8° |
| N11 | C25 | C27 | C29 | 173.7° | 179.2° |
| N11 | C25 | C27 | H48 | 56.0° | 59.2° |
| N11 | C25 | C26 | N12 | 103.7° | 108.2° |
| H46 | N11 | C25 | C26 | 65.6° | 20.5° |
| H46 | N11 | C25 | C27 | 57.7° | 99.7° |
| H46 | N11 | C25 | H47 | 177.7° | 140.6° |
| C26 | C25 | C27 | H47 | 119.3° | 119.8° |
| C25 | C26 | O9 | N12 | 175.9° | 179.9° |
| C26 | C25 | C27 | C28 | 178.0° | 178.7° |
| C26 | C25 | C27 | C29 | 53.3° | 58.7° |
| C26 | C25 | C27 | H48 | 64.4° | 61.3° |
| C25 | C26 | N12 | C31 | 2.0° | 171.0° |
| C25 | C26 | N12 | C35 | 176.3° | 9.8° |
| C26 | C25 | N11 | C23 | 114.4° | 159.6° |
| C27 | C25 | C26 | O9 | 51.9° | 167.9° |
| C25 | C27 | C28 | C29 | 121.7° | 120.0° |
| C25 | C27 | C28 | H48 | 117.8° | 120.0° |
| C25 | C27 | C29 | H48 | 117.7° | 120.0° |
| C25 | C27 | C28 | C30 | 169.7° | 175.0° |
| C25 | C27 | C28 | H49 | 69.6° | 65.0° |
| C25 | C27 | C28 | H50 | 49.0° | 55.1° |
| C25 | C27 | C29 | H51 | 180.0° | 61.0° |
| C25 | C27 | C29 | H52 | 60.0° | 178.9° |
| C25 | C27 | C29 | H53 | 60.0° | 59.0° |
| C27 | C25 | N11 | C23 | 122.3° | 80.3° |
| C27 | C25 | C26 | N12 | 132.0° | 11.9° |
| H47 | C25 | C26 | O9 | 170.8° | 48.2° |
| H47 | C25 | C27 | C28 | 58.7° | 59.0° |
| H47 | C25 | C27 | C29 | 66.0° | 61.0° |
| H47 | C25 | C27 | H48 | 176.3° | 178.9° |
| H47 | C25 | N11 | C23 | 2.3° | 39.4° |
| H47 | C25 | C26 | N12 | 13.0° | 131.6° |
| O9 | C26 | N12 | C31 | 174.1° | 8.9° |
| O9 | C26 | N12 | C35 | 7.7° | 170.4° |
| C28 | C27 | C29 | H48 | 120.5° | 120.0° |
| C27 | C28 | C30 | H49 | 120.7° | 120.0° |
| C27 | C28 | C30 | H50 | 120.7° | 120.0° |
| C27 | C28 | H49 | H50 | 117.9° | 120.1° |
| C28 | C27 | C29 | H51 | 58.2° | 58.9° |
| C28 | C27 | C29 | H52 | 178.2° | 61.1° |
| C28 | C27 | C29 | H53 | 61.8° | 178.9° |
| C27 | C28 | C30 | H54 | 180.0° | 60.0° |
| C27 | C28 | C30 | H55 | 60.0° | 180.0° |
| C27 | C28 | C30 | H56 | 60.0° | 60.0° |
| C29 | C27 | C28 | C30 | 68.6° | 65.0° |
| C29 | C27 | C28 | H49 | 52.1° | 55.0° |
| C29 | C27 | C28 | H50 | 170.7° | 175.0° |
| C27 | C29 | H51 | H52 | 120.0° | 120.1° |
| C27 | C29 | H51 | H53 | 120.0° | 120.0° |
| C27 | C29 | H52 | H53 | 120.0° | 120.0° |
| H48 | C27 | C28 | C30 | 52.0° | 55.1° |
| H48 | C27 | C28 | H49 | 172.6° | 175.0° |
| H48 | C27 | C28 | H50 | 68.7° | 64.9° |
| H48 | C27 | C29 | H51 | 62.3° | 179.0° |
| H48 | C27 | C29 | H52 | 57.7° | 58.9° |
| H48 | C27 | C29 | H53 | 177.7° | 61.0° |
| C30 | C28 | H49 | H50 | 117.8° | 120.0° |
| C28 | C30 | H54 | H55 | 120.0° | 120.0° |
| C28 | C30 | H54 | H56 | 120.0° | 120.0° |
| C28 | C30 | H55 | H56 | 120.0° | 120.0° |
| H49 | C28 | C30 | H54 | 59.3° | 60.0° |
| H49 | C28 | C30 | H55 | 179.3° | 60.0° |
| H49 | C28 | C30 | H56 | 60.7° | 180.0° |
| H50 | C28 | C30 | H54 | 59.3° | 180.0° |
| H50 | C28 | C30 | H55 | 60.7° | 60.0° |
| H50 | C28 | C30 | H56 | 179.3° | 60.0° |
| H51 | C29 | H52 | H53 | 120.0° | 119.9° |
| H54 | C30 | H55 | H56 | 119.9° | 120.0° |
| C31 | N12 | C35 | C26 | 178.5° | 179.4° |
| N12 | C31 | C32 | C33 | 116.0° | 119.1° |
| N12 | C31 | C32 | H57 | 122.8° | 120.4° |
| N12 | C31 | C33 | H57 | 117.8° | 118.2° |
| N12 | C31 | C32 | O10 | 23.4° | 19.8° |
| N12 | C31 | C33 | C34 | 24.8° | 18.0° |
| N12 | C31 | C33 | H58 | 144.0° | 101.0° |
| N12 | C31 | C33 | H59 | 94.4° | 136.9° |
| C31 | N12 | C35 | C34 | 2.8° | 16.2° |
| C31 | N12 | C35 | H62 | 121.9° | 103.4° |
| C31 | N12 | C35 | H63 | 116.4° | 135.9° |
| N12 | C31 | C32 | N13 | 157.5° | 160.2° |
| C35 | N12 | C31 | C32 | 103.3° | 142.4° |
| C35 | N12 | C31 | C33 | 17.4° | 21.5° |
| C35 | N12 | C31 | H57 | 134.4° | 96.8° |
| N12 | C35 | C34 | C33 | 13.8° | 4.5° |
| N12 | C35 | C34 | H62 | 119.2° | 119.6° |
| N12 | C35 | C34 | H63 | 119.1° | 119.6° |
| N12 | C35 | C34 | H60 | 106.1° | 114.7° |
| N12 | C35 | C34 | H61 | 133.6° | 123.8° |
| N12 | C35 | H62 | H63 | 122.5° | 120.8° |
| C32 | C31 | C33 | H57 | 121.2° | 120.7° |
| C31 | C32 | O10 | N13 | 179.0° | 179.9° |
| C32 | C31 | C33 | C34 | 96.3° | 139.1° |
| C32 | C31 | C33 | H58 | 22.9° | 20.1° |
| C32 | C31 | C33 | H59 | 144.5° | 101.9° |
| C31 | C32 | N13 | C36 | 174.2° | 167.7° |
| C31 | C32 | N13 | C40 | 1.5° | 12.8° |
| C32 | C31 | N12 | C26 | 78.4° | 37.0° |
| C33 | C31 | C32 | O10 | 92.6° | 138.9° |
| C31 | C33 | C34 | H58 | 119.2° | 118.9° |
| C31 | C33 | C34 | H59 | 119.2° | 118.9° |
| C31 | C33 | H58 | H59 | 122.3° | 122.0° |
| C31 | C33 | C34 | C35 | 24.2° | 8.0° |
| C31 | C33 | C34 | H60 | 95.6° | 127.2° |
| C31 | C33 | C34 | H61 | 144.1° | 111.2° |
| C33 | C31 | N12 | C26 | 160.9° | 157.9° |
| C33 | C31 | C32 | N13 | 86.5° | 41.1° |
| H57 | C31 | C32 | O10 | 146.3° | 100.6° |
| H57 | C31 | C33 | C34 | 142.5° | 100.2° |
| H57 | C31 | C33 | H58 | 98.3° | 140.8° |
| H57 | C31 | C33 | H59 | 23.4° | 18.8° |
| H57 | C31 | N12 | C26 | 43.8° | 83.8° |
| H57 | C31 | C32 | N13 | 34.7° | 79.3° |
| O10 | C32 | N13 | C36 | 4.9° | 12.2° |
| O10 | C32 | N13 | C40 | 179.5° | 167.3° |
| C34 | C33 | H58 | H59 | 122.3° | 122.1° |
| C33 | C34 | C35 | H60 | 119.9° | 119.2° |
| C33 | C34 | C35 | H61 | 119.9° | 119.3° |
| C33 | C34 | H60 | H61 | 120.5° | 121.6° |
| C33 | C34 | C35 | H62 | 105.4° | 115.1° |
| C33 | C34 | C35 | H63 | 132.9° | 124.2° |
| H58 | C33 | C34 | C35 | 143.4° | 110.9° |
| H58 | C33 | C34 | H60 | 23.5° | 8.3° |
| H58 | C33 | C34 | H61 | 96.8° | 129.8° |
| H59 | C33 | C34 | C35 | 95.0° | 127.0° |
| H59 | C33 | C34 | H60 | 145.1° | 113.8° |
| H59 | C33 | C34 | H61 | 24.8° | 7.7° |
| C35 | C34 | H60 | H61 | 120.4° | 121.5° |
| C34 | C35 | H62 | H63 | 122.5° | 120.8° |
| C34 | C35 | N12 | C26 | 175.7° | 163.2° |
| H60 | C34 | C35 | H62 | 134.8° | 125.7° |
| H60 | C34 | C35 | H63 | 13.1° | 5.0° |
| H61 | C34 | C35 | H62 | 14.5° | 4.2° |
| H61 | C34 | C35 | H63 | 107.2° | 116.6° |
| H62 | C35 | N12 | C26 | 56.6° | 77.3° |
| H63 | C35 | N12 | C26 | 65.1° | 43.5° |
| C36 | N13 | C40 | C32 | 175.8° | 179.5° |
| N13 | C36 | C37 | C38 | 115.8° | 118.9° |
| N13 | C36 | C37 | H64 | 125.2° | 120.8° |
| N13 | C36 | C38 | H64 | 118.2° | 119.4° |
| N13 | C36 | C37 | O11 | 31.7° | 11.3° |
| N13 | C36 | C38 | C39 | 12.9° | 10.8° |
| N13 | C36 | C38 | H65 | 106.8° | 130.0° |
| N13 | C36 | C38 | H66 | 132.5° | 108.3° |
| C36 | N13 | C40 | C39 | 14.6° | 14.4° |
| C36 | N13 | C40 | H69 | 133.7° | 134.2° |
| C36 | N13 | C40 | H70 | 104.5° | 105.4° |
| N13 | C36 | C37 | N14 | 150.8° | 168.7° |
| C40 | N13 | C36 | C37 | 116.7° | 104.2° |
| C40 | N13 | C36 | C38 | 1.4° | 15.8° |
| C40 | N13 | C36 | H64 | 118.8° | 135.2° |
| N13 | C40 | C39 | C38 | 22.2° | 7.2° |
| N13 | C40 | C39 | H69 | 119.1° | 119.8° |
| N13 | C40 | C39 | H70 | 119.1° | 119.8° |
| N13 | C40 | C39 | H67 | 141.8° | 126.3° |
| N13 | C40 | C39 | H68 | 97.4° | 111.9° |
| N13 | C40 | H69 | H70 | 122.6° | 120.5° |
| C37 | C36 | C38 | H64 | 119.0° | 120.2° |
| C36 | C37 | O11 | N14 | 177.4° | 180.0° |
| C37 | C36 | C38 | C39 | 135.6° | 109.5° |
| C37 | C36 | C38 | H65 | 15.9° | 9.7° |
| C37 | C36 | C38 | H66 | 104.8° | 131.3° |
| C36 | C37 | N14 | C41 | 172.4° | 179.7° |
| C36 | C37 | N14 | H71 | 7.6° | 0.3° |
| C37 | C36 | N13 | C32 | 59.7° | 75.3° |
| C38 | C36 | C37 | O11 | 84.1° | 107.5° |
| C36 | C38 | C39 | H65 | 119.7° | 119.2° |
| C36 | C38 | C39 | H66 | 119.7° | 119.2° |
| C36 | C38 | H65 | H66 | 121.0° | 121.6° |
| C36 | C38 | C39 | C40 | 22.1° | 2.2° |
| C36 | C38 | C39 | H67 | 141.7° | 117.0° |
| C36 | C38 | C39 | H68 | 97.5° | 121.4° |
| C38 | C36 | N13 | C32 | 177.8° | 164.7° |
| C38 | C36 | C37 | N14 | 93.4° | 72.5° |
| H64 | C36 | C37 | O11 | 156.8° | 132.1° |
| H64 | C36 | C38 | C39 | 105.4° | 130.3° |
| H64 | C36 | C38 | H65 | 134.9° | 110.5° |
| H64 | C36 | C38 | H66 | 14.3° | 11.1° |
| H64 | C36 | N13 | C32 | 64.8° | 45.3° |
| H64 | C36 | C37 | N14 | 25.6° | 47.9° |
| O11 | C37 | N14 | C41 | 5.1° | 0.3° |
| O11 | C37 | N14 | H71 | 174.8° | 179.7° |
| C39 | C38 | H65 | H66 | 120.9° | 121.7° |
| C38 | C39 | C40 | H67 | 119.6° | 119.1° |
| C38 | C39 | C40 | H68 | 119.6° | 119.1° |
| C38 | C39 | H67 | H68 | 121.2° | 121.6° |
| C38 | C39 | C40 | H69 | 141.2° | 127.0° |
| C38 | C39 | C40 | H70 | 97.0° | 112.6° |
| H65 | C38 | C39 | C40 | 97.6° | 121.4° |
| H65 | C38 | C39 | H67 | 22.0° | 2.2° |
| H65 | C38 | C39 | H68 | 142.8° | 119.5° |
| H66 | C38 | C39 | C40 | 141.8° | 117.0° |
| H66 | C38 | C39 | H67 | 98.6° | 123.8° |
| H66 | C38 | C39 | H68 | 22.2° | 2.2° |
| C40 | C39 | H67 | H68 | 121.2° | 121.8° |
| C39 | C40 | H69 | H70 | 122.6° | 120.5° |
| C39 | C40 | N13 | C32 | 169.6° | 166.1° |
| H67 | C39 | C40 | H69 | 99.2° | 113.9° |
| H67 | C39 | C40 | H70 | 22.6° | 6.5° |
| H68 | C39 | C40 | H69 | 21.6° | 7.8° |
| H68 | C39 | C40 | H70 | 143.4° | 128.3° |
| H69 | C40 | N13 | C32 | 50.5° | 46.3° |
| H70 | C40 | N13 | C32 | 71.3° | 74.1° |
| C41 | N14 | H71 | C37 | 180.0° | 180.0° |
| N14 | C41 | C42 | C43 | 123.3° | 119.8° |
| N14 | C41 | C42 | H72 | 117.4° | 119.9° |
| N14 | C41 | C43 | H72 | 123.1° | 120.3° |
| N14 | C41 | C42 | O12 | 63.4° | 10.7° |
| N14 | C41 | C43 | C44 | 60.9° | 179.5° |
| N14 | C41 | C43 | C45 | 177.5° | 59.5° |
| N14 | C41 | C43 | H73 | 58.7° | 60.6° |
| N14 | C41 | C42 | N15 | 115.5° | 169.2° |
| H71 | N14 | C41 | C42 | 71.7° | 37.9° |
| H71 | N14 | C41 | C43 | 48.7° | 157.7° |
| H71 | N14 | C41 | H72 | 171.3° | 82.0° |
| C42 | C41 | C43 | H72 | 119.5° | 120.2° |
| C41 | C42 | O12 | N15 | 178.8° | 180.0° |
| C42 | C41 | C43 | C44 | 178.3° | 59.9° |
| C42 | C41 | C43 | C45 | 60.1° | 60.1° |
| C42 | C41 | C43 | H73 | 58.8° | 179.9° |
| C41 | C42 | N15 | C47 | 175.3° | 179.5° |
| C41 | C42 | N15 | H82 | 4.7° | 0.4° |
| C42 | C41 | N14 | C37 | 108.3° | 142.1° |
| C43 | C41 | C42 | O12 | 59.9° | 109.1° |
| C41 | C43 | C44 | C45 | 121.0° | 120.0° |
| C41 | C43 | C44 | H73 | 119.5° | 120.0° |
| C41 | C43 | C45 | H73 | 118.8° | 120.0° |
| C41 | C43 | C44 | C46 | 161.1° | 67.6° |
| C41 | C43 | C44 | H74 | 77.9° | 172.4° |
| C41 | C43 | C44 | H75 | 40.1° | 52.4° |
| C41 | C43 | C45 | H76 | 180.0° | 60.0° |
| C41 | C43 | C45 | H77 | 60.0° | 180.0° |
| C41 | C43 | C45 | H78 | 60.0° | 60.0° |
| C43 | C41 | N14 | C37 | 131.2° | 22.3° |
| C43 | C41 | C42 | N15 | 121.2° | 70.9° |
| H72 | C41 | C42 | O12 | 179.2° | 130.6° |
| H72 | C41 | C43 | C44 | 62.2° | 60.3° |
| H72 | C41 | C43 | C45 | 59.4° | 179.7° |
| H72 | C41 | C43 | H73 | 178.3° | 59.7° |
| H72 | C41 | N14 | C37 | 8.7° | 98.1° |
| H72 | C41 | C42 | N15 | 1.9° | 49.4° |
| O12 | C42 | N15 | C47 | 3.6° | 0.5° |
| O12 | C42 | N15 | H82 | 176.4° | 179.6° |
| C44 | C43 | C45 | H73 | 119.3° | 120.0° |
| C43 | C44 | C46 | H74 | 121.0° | 120.0° |
| C43 | C44 | C46 | H75 | 121.0° | 120.0° |
| C43 | C44 | H74 | H75 | 116.9° | 120.0° |
| C44 | C43 | C45 | H76 | 58.1° | 60.0° |
| C44 | C43 | C45 | H77 | 178.1° | 60.0° |
| C44 | C43 | C45 | H78 | 61.9° | 180.0° |
| C43 | C44 | C46 | H79 | 180.0° | 60.0° |
| C43 | C44 | C46 | H80 | 60.0° | 180.0° |
| C43 | C44 | C46 | H81 | 60.0° | 60.0° |
| C45 | C43 | C44 | C46 | 77.9° | 172.4° |
| C45 | C43 | C44 | H74 | 43.1° | 52.4° |
| C45 | C43 | C44 | H75 | 161.1° | 67.6° |
| C43 | C45 | H76 | H77 | 120.0° | 120.1° |
| C43 | C45 | H76 | H78 | 120.0° | 120.0° |
| C43 | C45 | H77 | H78 | 120.0° | 120.0° |
| H73 | C43 | C44 | C46 | 41.5° | 52.3° |
| H73 | C43 | C44 | H74 | 162.5° | 67.7° |
| H73 | C43 | C44 | H75 | 79.4° | 172.3° |
| H73 | C43 | C45 | H76 | 61.2° | 180.0° |
| H73 | C43 | C45 | H77 | 58.8° | 60.0° |
| H73 | C43 | C45 | H78 | 178.8° | 60.0° |
| C46 | C44 | H74 | H75 | 116.9° | 120.0° |
| C44 | C46 | H79 | H80 | 120.0° | 120.0° |
| C44 | C46 | H79 | H81 | 120.0° | 120.0° |
| C44 | C46 | H80 | H81 | 120.0° | 120.0° |
| H74 | C44 | C46 | H79 | 59.0° | 60.0° |
| H74 | C44 | C46 | H80 | 179.0° | 60.0° |
| H74 | C44 | C46 | H81 | 61.0° | 180.0° |
| H75 | C44 | C46 | H79 | 59.0° | 180.0° |
| H75 | C44 | C46 | H80 | 61.0° | 60.0° |
| H75 | C44 | C46 | H81 | 179.0° | 60.0° |
| H76 | C45 | H77 | H78 | 119.9° | 119.9° |
| H79 | C46 | H80 | H81 | 120.0° | 120.0° |
| C47 | N15 | H82 | C42 | 180.0° | 180.0° |
| N15 | C47 | C48 | C49 | 122.7° | 119.7° |
| N15 | C47 | C48 | H83 | 119.7° | 120.1° |
| N15 | C47 | C49 | H83 | 119.8° | 119.9° |
| N15 | C47 | C48 | O13 | 16.6° | 111.2° |
| N15 | C47 | C49 | S2 | 53.4° | 170.0° |
| N15 | C47 | C49 | H84 | 68.0° | 50.1° |
| N15 | C47 | C49 | H85 | 174.8° | 69.9° |
| N15 | C47 | C48 | N16 | 164.0° | 68.7° |
| H82 | N15 | C47 | C48 | 58.8° | 179.0° |
| H82 | N15 | C47 | C49 | 62.5° | 59.1° |
| H82 | N15 | C47 | H83 | 178.0° | 60.8° |
| C48 | C47 | C49 | H83 | 117.3° | 120.2° |
| C47 | C48 | O13 | N16 | 179.4° | 179.9° |
| C48 | C47 | C49 | S2 | 176.3° | 70.0° |
| C48 | C47 | C49 | H84 | 54.9° | 170.1° |
| C48 | C47 | C49 | H85 | 62.2° | 50.1° |
| C47 | C48 | N16 | C50 | 167.9° | 176.5° |
| C47 | C48 | N16 | H86 | 12.1° | 3.5° |
| C48 | C47 | N15 | C42 | 121.1° | 0.9° |
| C49 | C47 | C48 | O13 | 106.2° | 129.1° |
| C47 | C49 | S2 | H84 | 121.4° | 120.0° |
| C47 | C49 | S2 | H85 | 121.4° | 120.1° |
| C47 | C49 | H84 | H85 | 115.4° | 120.0° |
| C47 | C49 | S2 | S1 | 91.5° | 180.0° |
| C49 | C47 | N15 | C42 | 117.5° | 120.8° |
| C49 | C47 | C48 | N16 | 73.3° | 51.0° |
| H83 | C47 | C48 | O13 | 136.2° | 8.9° |
| H83 | C47 | C49 | S2 | 66.4° | 50.2° |
| H83 | C47 | C49 | H84 | 172.2° | 69.7° |
| H83 | C47 | C49 | H85 | 55.1° | 170.3° |
| H83 | C47 | N15 | C42 | 2.0° | 119.2° |
| H83 | C47 | C48 | N16 | 44.3° | 171.2° |
| O13 | C48 | N16 | C50 | 12.6° | 3.4° |
| O13 | C48 | N16 | H86 | 167.4° | 176.6° |
| S2 | C49 | H84 | H85 | 115.4° | 120.0° |
| H84 | C49 | S2 | S1 | 147.1° | 60.1° |
| H85 | C49 | S2 | S1 | 30.0° | 59.9° |
| C50 | N16 | H86 | C48 | 180.0° | 180.0° |
| N16 | C50 | C51 | C52 | 119.2° | 120.0° |
| N16 | C50 | C51 | H87 | 121.1° | 120.0° |
| N16 | C50 | C52 | H87 | 120.8° | 120.0° |
| N16 | C50 | C51 | O14 | 55.9° | 117.1° |
| N16 | C50 | C52 | C53 | 52.2° | 66.6° |
| N16 | C50 | C52 | H88 | 68.5° | 53.5° |
| N16 | C50 | C52 | H89 | 172.8° | 173.4° |
| N16 | C50 | C51 | N17 | 76.0° | 62.9° |
| H86 | N16 | C50 | C51 | 39.7° | 20.7° |
| H86 | N16 | C50 | C52 | 79.4° | 99.3° |
| H86 | N16 | C50 | H87 | 160.3° | 140.7° |
| C51 | C50 | C52 | H87 | 119.8° | 120.0° |
| C50 | C51 | O14 | N17 | 15.4° | 180.0° |
| C51 | C50 | C52 | C53 | 171.5° | 173.4° |
| C51 | C50 | C52 | H88 | 50.9° | 66.5° |
| C51 | C50 | C52 | H89 | 67.8° | 53.4° |
| C50 | C51 | N17 | C59 | 90.0° | 175.5° |
| C50 | C51 | N17 | C63 | 90.0° | 4.8° |
| C51 | C50 | N16 | C48 | 140.3° | 159.3° |
| C52 | C50 | C51 | O14 | 63.3° | 122.9° |
| C50 | C52 | C53 | H88 | 120.6° | 120.1° |
| C50 | C52 | C53 | H89 | 120.7° | 120.0° |
| C50 | C52 | H88 | H89 | 118.0° | 120.0° |
| C50 | C52 | C53 | C54 | 90.2° | 89.0° |
| C50 | C52 | C53 | C55 | 92.3° | 91.2° |
| C52 | C50 | N16 | C48 | 100.7° | 80.7° |
| C52 | C50 | C51 | N17 | 43.2° | 57.1° |
| H87 | C50 | C51 | O14 | 177.0° | 2.9° |
| H87 | C50 | C52 | C53 | 68.7° | 53.4° |
| H87 | C50 | C52 | H88 | 170.7° | 173.4° |
| H87 | C50 | C52 | H89 | 52.0° | 66.6° |
| H87 | C50 | N16 | C48 | 19.7° | 39.3° |
| H87 | C50 | C51 | N17 | 162.9° | 177.1° |
| O14 | C51 | N17 | C59 | 90.0° | 4.5° |
| O14 | C51 | N17 | C63 | 90.0° | 175.2° |
| C53 | C52 | H88 | H89 | 118.0° | 120.0° |
| C52 | C53 | C54 | C55 | 177.6° | 179.8° |
| C52 | C53 | C54 | C56 | 178.3° | 180.0° |
| C52 | C53 | C54 | H90 | 1.7° | 0.0° |
| C52 | C53 | C55 | C57 | 178.0° | 180.0° |
| C52 | C53 | C55 | H91 | 2.0° | 0.1° |
| H88 | C52 | C53 | C54 | 149.2° | 31.1° |
| H88 | C52 | C53 | C55 | 28.4° | 148.7° |
| H89 | C52 | C53 | C54 | 30.5° | 151.0° |
| H89 | C52 | C53 | C55 | 147.1° | 28.8° |
| C53 | C54 | C56 | H90 | 180.0° | 180.0° |
| C54 | C53 | C55 | C57 | 0.4° | 0.3° |
| C54 | C53 | C55 | H91 | 179.6° | 179.7° |
| C53 | C54 | C56 | C58 | 0.2° | 0.0° |
| C53 | C54 | C56 | H92 | 179.8° | 179.9° |
| C55 | C53 | C54 | C56 | 0.7° | 0.2° |
| C55 | C53 | C54 | H90 | 179.3° | 179.8° |
| C53 | C55 | C57 | H91 | 180.0° | 179.9° |
| C53 | C55 | C57 | C58 | 0.8° | 0.0° |
| C53 | C55 | C57 | H93 | 179.2° | 180.0° |
| C54 | C56 | C58 | H92 | 180.0° | 179.9° |
| C54 | C56 | C58 | C57 | 1.5° | 0.3° |
| C54 | C56 | C58 | H94 | 178.5° | 179.9° |
| H90 | C54 | C56 | C58 | 179.8° | 180.0° |
| H90 | C54 | C56 | H92 | 0.2° | 0.0° |
| C55 | C57 | C58 | C56 | 1.7° | 0.2° |
| C55 | C57 | C58 | H93 | 180.0° | 179.9° |
| C55 | C57 | C58 | H94 | 178.3° | 180.0° |
| H91 | C55 | C57 | C58 | 179.2° | 179.9° |
| H91 | C55 | C57 | H93 | 0.8° | 0.0° |
| C56 | C58 | C57 | H94 | 180.0° | 179.8° |
| C56 | C58 | C57 | H93 | 178.3° | 179.7° |
| H92 | C56 | C58 | C57 | 178.5° | 179.8° |
| H92 | C56 | C58 | H94 | 1.5° | 0.0° |
| H93 | C57 | C58 | H94 | 1.7° | 0.1° |
| C59 | N17 | C63 | C51 | 90.0° | 179.8° |
| N17 | C59 | C60 | C61 | 90.0° | 117.8° |
| N17 | C59 | C60 | H95 | 90.0° | 121.0° |
| N17 | C59 | C61 | H95 | 90.0° | 119.5° |
| N17 | C59 | C60 | O15 | 90.0° | 5.5° |
| N17 | C59 | C61 | C62 | 90.0° | 22.2° |
| N17 | C59 | C61 | H96 | 90.0° | 140.5° |
| N17 | C59 | C61 | H97 | 90.0° | 96.2° |
| C59 | N17 | C63 | C62 | 90.0° | 24.4° |
| C59 | N17 | C63 | H100 | 90.0° | 94.6° |
| C59 | N17 | C63 | H101 | 90.0° | 143.2° |
| N17 | C59 | C60 | N18 | 90.0° | 174.5° |
| C63 | N17 | C59 | C60 | 90.0° | 118.2° |
| C63 | N17 | C59 | C61 | 90.0° | 1.3° |
| C63 | N17 | C59 | H95 | 90.0° | 120.8° |
| N17 | C63 | C62 | C61 | 90.0° | 37.3° |
| N17 | C63 | C62 | H100 | 90.0° | 118.9° |
| N17 | C63 | C62 | H101 | 90.0° | 118.8° |
| N17 | C63 | C62 | H98 | 90.0° | 80.8° |
| N17 | C63 | C62 | H99 | 90.0° | 155.2° |
| N17 | C63 | H100 | H101 | 90.0° | 122.3° |
| C60 | C59 | C61 | H95 | 90.0° | 121.1° |
| C59 | C60 | O15 | N18 | 90.0° | 180.0° |
| C60 | C59 | C61 | C62 | 90.0° | 141.6° |
| C60 | C59 | C61 | H96 | 90.0° | 100.0° |
| C60 | C59 | C61 | H97 | 90.0° | 23.3° |
| C59 | C60 | N18 | C64 | 90.0° | 175.1° |
| C59 | C60 | N18 | H102 | 90.0° | 5.0° |
| C60 | C59 | N17 | C51 | 90.0° | 61.6° |
| C61 | C59 | C60 | O15 | 90.0° | 112.4° |
| C59 | C61 | C62 | H96 | 90.0° | 118.4° |
| C59 | C61 | C62 | H97 | 90.0° | 118.4° |
| C59 | C61 | H96 | H97 | 90.0° | 123.3° |
| C59 | C61 | C62 | C63 | 90.0° | 35.6° |
| C59 | C61 | C62 | H98 | 90.0° | 82.6° |
| C59 | C61 | C62 | H99 | 90.0° | 153.6° |
| C61 | C59 | N17 | C51 | 90.0° | 179.0° |
| C61 | C59 | C60 | N18 | 90.0° | 67.7° |
| H95 | C59 | C60 | O15 | 90.0° | 126.5° |
| H95 | C59 | C61 | C62 | 90.0° | 97.3° |
| H95 | C59 | C61 | H96 | 90.0° | 21.0° |
| H95 | C59 | C61 | H97 | 90.0° | 144.3° |
| H95 | C59 | N17 | C51 | 90.0° | 59.4° |
| H95 | C59 | C60 | N18 | 90.0° | 53.5° |
| O15 | C60 | N18 | C64 | 90.0° | 4.9° |
| O15 | C60 | N18 | H102 | 90.0° | 175.1° |
| C62 | C61 | H96 | H97 | 90.0° | 123.2° |
| C61 | C62 | C63 | H98 | 90.0° | 118.1° |
| C61 | C62 | C63 | H99 | 90.0° | 118.0° |
| C61 | C62 | H98 | H99 | 90.0° | 123.9° |
| C61 | C62 | C63 | H100 | 90.0° | 81.6° |
| C61 | C62 | C63 | H101 | 90.0° | 156.1° |
| H96 | C61 | C62 | C63 | 90.0° | 154.0° |
| H96 | C61 | C62 | H98 | 90.0° | 35.8° |
| H96 | C61 | C62 | H99 | 90.0° | 88.0° |
| H97 | C61 | C62 | C63 | 90.0° | 82.7° |
| H97 | C61 | C62 | H98 | 90.0° | 159.1° |
| H97 | C61 | C62 | H99 | 90.0° | 35.2° |
| C63 | C62 | H98 | H99 | 90.0° | 124.0° |
| C62 | C63 | H100 | H101 | 90.0° | 122.3° |
| C62 | C63 | N17 | C51 | 90.0° | 155.8° |
| H98 | C62 | C63 | H100 | 90.0° | 160.3° |
| H98 | C62 | C63 | H101 | 90.0° | 38.0° |
| H99 | C62 | C63 | H100 | 90.0° | 36.3° |
| H99 | C62 | C63 | H101 | 90.0° | 85.9° |
| H100 | C63 | N17 | C51 | 90.0° | 85.2° |
| H101 | C63 | N17 | C51 | 90.0° | 37.0° |
| C64 | N18 | H102 | C60 | 90.0° | 179.9° |
| N18 | C64 | C65 | C66 | 90.0° | 120.0° |
| N18 | C64 | C65 | H103 | 90.0° | 120.0° |
| N18 | C64 | C66 | H103 | 90.0° | 120.0° |
| N18 | C64 | C65 | O16 | 90.0° | 5.4° |
| N18 | C64 | C65 | O19 | 90.0° | 174.6° |
| N18 | C64 | C66 | C67 | 90.0° | 64.9° |
| N18 | C64 | C66 | H104 | 90.0° | 175.0° |
| N18 | C64 | C66 | H105 | 90.0° | 55.0° |
| H102 | N18 | C64 | C65 | 90.0° | 99.8° |
| H102 | N18 | C64 | C66 | 90.0° | 20.2° |
| H102 | N18 | C64 | H103 | 90.0° | 140.2° |
| C65 | C64 | C66 | H103 | 90.0° | 120.0° |
| C64 | C65 | O16 | O19 | 90.0° | 180.0° |
| C65 | C64 | C66 | C67 | 90.0° | 175.0° |
| C65 | C64 | C66 | H104 | 90.0° | 55.0° |
| C65 | C64 | C66 | H105 | 90.0° | 65.0° |
| C64 | C65 | O19 | H107 | 90.0° | 175.0° |
| C65 | C64 | N18 | C60 | 90.0° | 80.2° |
| C66 | C64 | C65 | O16 | 90.0° | 114.7° |
| C66 | C64 | C65 | O19 | 90.0° | 65.4° |
| C64 | C66 | C67 | H104 | 90.0° | 120.0° |
| C64 | C66 | C67 | H105 | 90.0° | 119.9° |
| C64 | C66 | H104 | H105 | 90.0° | 120.0° |
| C64 | C66 | C67 | O17 | 90.0° | 0.0° |
| C64 | C66 | C67 | O18 | 90.0° | 180.0° |
| C66 | C64 | N18 | C60 | 90.0° | 159.8° |
| H103 | C64 | C65 | O16 | 90.0° | 125.4° |
| H103 | C64 | C65 | O19 | 90.0° | 54.6° |
| H103 | C64 | C66 | C67 | 90.0° | 55.0° |
| H103 | C64 | C66 | H104 | 90.0° | 65.0° |
| H103 | C64 | C66 | H105 | 90.0° | 175.0° |
| H103 | C64 | N18 | C60 | 90.0° | 39.8° |
| O16 | C65 | O19 | H107 | 90.0° | 5.0° |
| C67 | C66 | H104 | H105 | 90.0° | 120.0° |
| C66 | C67 | O17 | O18 | 90.0° | 180.0° |
| C66 | C67 | O18 | H106 | 90.0° | 180.0° |
| H104 | C66 | C67 | O17 | 90.0° | 120.0° |
| H104 | C66 | C67 | O18 | 90.0° | 60.0° |
| H105 | C66 | C67 | O17 | 90.0° | 120.0° |
| H105 | C66 | C67 | O18 | 90.0° | 60.1° |
| O17 | C67 | O18 | H106 | 90.0° | 0.0° |
