PRD_002182
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.48Å | 1.46Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C1 | C2 | sing | 1.51Å | 1.54Å | |
| C1 | C3 | sing | 1.53Å | 1.53Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | O1 | doub | 1.21Å | 1.23Å | |
| C3 | O2 | sing | 1.43Å | 1.42Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| O2 | H5 | sing | 0.97Å | 0.95Å | |
| N2 | C4 | sing | 1.47Å | 1.53Å | |
| N2 | H6 | sing | 1.01Å | 1.00Å | |
| N2 | H7 | sing | 1.01Å | 1.00Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C4 | C8 | sing | 1.51Å | 1.51Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | C6 | sing | 1.53Å | 1.51Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | C7 | sing | 1.53Å | 1.59Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | N3 | sing | 1.48Å | 1.39Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å | |
| N3 | H15 | sing | 0.97Å | 1.00Å | |
| C8 | O3 | doub | 1.21Å | 1.16Å | |
| N4 | C9 | sing | 1.48Å | 1.45Å | |
| N4 | H16 | sing | 0.97Å | 1.00Å | |
| C9 | C10 | sing | 1.51Å | 1.52Å | |
| C9 | C11 | sing | 1.53Å | 1.53Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| C10 | O4 | doub | 1.21Å | 1.24Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| C12 | C13 | sing | 1.53Å | 1.52Å | |
| C12 | H20 | sing | 1.09Å | 1.10Å | |
| C12 | H21 | sing | 1.09Å | 1.10Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| C13 | H22 | sing | 1.09Å | 1.10Å | |
| C13 | H23 | sing | 1.09Å | 1.10Å | |
| C14 | N5 | sing | 1.47Å | 1.49Å | |
| C14 | H24 | sing | 1.09Å | 1.10Å | |
| C14 | H25 | sing | 1.09Å | 1.10Å | |
| N5 | H26 | sing | 1.01Å | 1.00Å | |
| N5 | H27 | sing | 1.01Å | 1.00Å | |
| N5 | H28 | sing | 1.01Å | 1.00Å | |
| N6 | C15 | sing | 1.48Å | 1.46Å | |
| N6 | H29 | sing | 0.97Å | 1.00Å | |
| C15 | C16 | sing | 1.51Å | 1.52Å | |
| C15 | C17 | sing | 1.53Å | 1.53Å | |
| C15 | H30 | sing | 1.09Å | 1.10Å | |
| C16 | O5 | doub | 1.21Å | 1.23Å | |
| C17 | C18 | sing | 1.53Å | 1.53Å | |
| C17 | H31 | sing | 1.09Å | 1.10Å | |
| C17 | H32 | sing | 1.09Å | 1.10Å | |
| C18 | C19 | sing | 1.51Å | 1.53Å | |
| C18 | H33 | sing | 1.09Å | 1.10Å | |
| C18 | H34 | sing | 1.09Å | 1.10Å | |
| C19 | O6 | doub | 1.21Å | 1.26Å | |
| C19 | O7 | sing | 1.34Å | 1.26Å | |
| O7 | H35 | sing | 0.97Å | 0.95Å | |
| N7 | C20 | sing | 1.48Å | 1.45Å | |
| N7 | H36 | sing | 0.97Å | 1.00Å | |
| C20 | C21 | sing | 1.51Å | 1.52Å | |
| C20 | C22 | sing | 1.53Å | 1.53Å | |
| C20 | H37 | sing | 1.09Å | 1.10Å | |
| C21 | O8 | doub | 1.21Å | 1.23Å | |
| C22 | C23 | sing | 1.51Å | 1.52Å | |
| C22 | H38 | sing | 1.09Å | 1.10Å | |
| C22 | H39 | sing | 1.09Å | 1.10Å | |
| C23 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | C26 | sing | 1.38Å | 1.38Å | Aromatic |
| C24 | H40 | sing | 1.08Å | 1.08Å | |
| C25 | C27 | doub | 1.38Å | 1.38Å | Aromatic |
| C25 | H41 | sing | 1.08Å | 1.08Å | |
| C26 | C28 | doub | 1.39Å | 1.37Å | Aromatic |
| C26 | H42 | sing | 1.08Å | 1.08Å | |
| C27 | C28 | sing | 1.39Å | 1.39Å | Aromatic |
| C27 | H43 | sing | 1.08Å | 1.08Å | |
| C28 | O9 | sing | 1.36Å | 1.37Å | |
| O9 | H44 | sing | 0.97Å | 0.95Å | |
| N8 | C29 | sing | 1.48Å | 1.46Å | |
| N8 | H45 | sing | 0.97Å | 1.00Å | |
| C29 | C30 | sing | 1.51Å | 1.53Å | |
| C29 | C31 | sing | 1.53Å | 1.49Å | |
| C29 | H46 | sing | 1.09Å | 1.10Å | |
| C30 | O10 | doub | 1.21Å | 1.23Å | |
| C31 | H47 | sing | 1.09Å | 1.10Å | |
| C31 | H48 | sing | 1.09Å | 1.10Å | |
| C31 | H49 | sing | 1.09Å | 1.10Å | |
| N9 | C32 | sing | 1.48Å | 1.44Å | |
| N9 | H50 | sing | 0.97Å | 1.00Å | |
| C32 | C33 | sing | 1.51Å | 1.53Å | |
| C32 | C34 | sing | 1.53Å | 1.52Å | |
| C32 | H51 | sing | 1.09Å | 1.10Å | |
| C33 | O11 | doub | 1.21Å | 1.23Å | |
| C34 | C35 | sing | 1.53Å | 1.53Å | |
| C34 | H52 | sing | 1.09Å | 1.10Å | |
| C34 | H53 | sing | 1.09Å | 1.10Å | |
| C35 | C36 | sing | 1.53Å | 1.53Å | |
| C35 | C37 | sing | 1.53Å | 1.52Å | |
| C35 | H54 | sing | 1.09Å | 1.10Å | |
| C36 | H55 | sing | 1.09Å | 1.10Å | |
| C36 | H56 | sing | 1.09Å | 1.10Å | |
| C36 | H57 | sing | 1.09Å | 1.10Å | |
| C37 | H58 | sing | 1.09Å | 1.10Å | |
| C37 | H59 | sing | 1.09Å | 1.10Å | |
| C37 | H60 | sing | 1.09Å | 1.10Å | |
| N10 | C38 | sing | 1.48Å | 1.47Å | |
| N10 | H61 | sing | 0.97Å | 1.00Å | |
| C38 | C39 | sing | 1.51Å | 1.53Å | |
| C38 | C40 | sing | 1.53Å | 1.53Å | |
| C38 | H62 | sing | 1.09Å | 1.10Å | |
| C39 | O12 | doub | 1.21Å | 1.22Å | |
| C40 | O13 | sing | 1.43Å | 1.41Å | |
| C40 | H63 | sing | 1.09Å | 1.10Å | |
| C40 | H64 | sing | 1.09Å | 1.10Å | |
| O13 | H65 | sing | 0.97Å | 0.95Å | |
| N11 | C41 | sing | 1.48Å | 1.45Å | |
| N11 | H66 | sing | 0.97Å | 1.00Å | |
| C41 | C42 | sing | 1.51Å | 1.51Å | |
| C41 | H67 | sing | 1.09Å | 1.10Å | |
| C41 | H68 | sing | 1.09Å | 1.10Å | |
| C42 | O14 | doub | 1.21Å | 1.21Å | |
| N12 | C43 | sing | 1.48Å | 1.44Å | |
| N12 | H69 | sing | 0.97Å | 1.00Å | |
| C43 | C44 | sing | 1.51Å | 1.51Å | |
| C43 | C45 | sing | 1.53Å | 1.53Å | |
| C43 | H70 | sing | 1.09Å | 1.10Å | |
| C44 | O15 | doub | 1.21Å | 1.22Å | |
| C45 | C46 | sing | 1.53Å | 1.50Å | |
| C45 | H71 | sing | 1.09Å | 1.10Å | |
| C45 | H72 | sing | 1.09Å | 1.10Å | |
| C46 | C47 | sing | 1.53Å | 1.48Å | |
| C46 | H73 | sing | 1.09Å | 1.10Å | |
| C46 | H74 | sing | 1.09Å | 1.10Å | |
| C47 | N13 | sing | 1.46Å | 1.46Å | |
| C47 | H75 | sing | 1.09Å | 1.10Å | |
| C47 | H76 | sing | 1.09Å | 1.10Å | |
| N13 | C48 | sing | 1.37Å | 1.33Å | |
| N13 | H77 | sing | 0.97Å | 1.00Å | |
| C48 | N14 | sing | 1.33Å | 1.33Å | |
| C48 | N15 | doub | 1.33Å | 1.34Å | |
| N14 | H78 | sing | 0.97Å | 1.00Å | |
| N14 | H79 | sing | 0.97Å | 1.00Å | |
| N15 | H80 | sing | 0.97Å | 1.00Å | |
| N15 | H81 | sing | 0.97Å | 1.00Å | |
| N16 | C49 | sing | 1.48Å | 1.45Å | |
| N16 | H82 | sing | 0.97Å | 1.00Å | |
| C49 | C50 | sing | 1.51Å | 1.50Å | |
| C49 | C51 | sing | 1.53Å | 1.53Å | |
| C49 | H83 | sing | 1.09Å | 1.10Å | |
| C50 | O16 | doub | 1.21Å | 1.25Å | |
| C51 | C52 | sing | 1.53Å | 1.51Å | |
| C51 | H84 | sing | 1.09Å | 1.10Å | |
| C51 | H85 | sing | 1.09Å | 1.10Å | |
| C52 | C53 | sing | 1.51Å | 1.51Å | |
| C52 | H86 | sing | 1.09Å | 1.10Å | |
| C52 | H87 | sing | 1.09Å | 1.10Å | |
| C53 | O17 | doub | 1.21Å | 1.24Å | |
| C53 | O18 | sing | 1.34Å | 1.26Å | |
| O18 | H88 | sing | 0.97Å | 0.95Å | |
| N17 | C54 | sing | 1.49Å | 1.45Å | |
| N17 | H89 | sing | 0.97Å | 1.00Å | |
| C54 | C55 | sing | 1.51Å | 1.51Å | |
| C54 | C56 | sing | 1.53Å | 1.52Å | |
| C54 | H90 | sing | 1.09Å | 1.10Å | |
| C55 | O19 | doub | 1.21Å | 1.23Å | |
| C56 | C57 | sing | 1.53Å | 1.53Å | |
| C56 | H91 | sing | 1.09Å | 1.10Å | |
| C56 | H92 | sing | 1.09Å | 1.10Å | |
| C57 | C58 | sing | 1.53Å | 1.51Å | |
| C57 | C59 | sing | 1.53Å | 1.52Å | |
| C57 | H93 | sing | 1.09Å | 1.10Å | |
| C58 | H94 | sing | 1.09Å | 1.10Å | |
| C58 | H95 | sing | 1.09Å | 1.10Å | |
| C58 | H96 | sing | 1.09Å | 1.10Å | |
| C59 | H97 | sing | 1.09Å | 1.10Å | |
| C59 | H98 | sing | 1.09Å | 1.10Å | |
| C59 | H99 | sing | 1.09Å | 1.10Å | |
| N18 | C60 | sing | 1.48Å | 1.46Å | |
| N18 | H100 | sing | 0.97Å | 1.00Å | |
| C60 | C61 | sing | 1.51Å | 1.52Å | |
| C60 | C62 | sing | 1.53Å | 1.54Å | |
| C60 | H101 | sing | 1.09Å | 1.10Å | |
| C61 | O20 | doub | 1.21Å | 1.23Å | |
| C62 | O21 | sing | 1.43Å | 1.44Å | |
| C62 | C63 | sing | 1.53Å | 1.53Å | |
| C62 | H102 | sing | 1.09Å | 1.10Å | |
| O21 | H103 | sing | 0.97Å | 0.95Å | |
| C63 | H104 | sing | 1.09Å | 1.10Å | |
| C63 | H105 | sing | 1.09Å | 1.10Å | |
| C63 | H106 | sing | 1.09Å | 1.10Å | |
| C2 | N3 | sing | 1.36Å | 1.33Å | |
| N1 | C61 | sing | 1.36Å | 1.33Å | |
| C8 | N4 | sing | 1.36Å | 1.33Å | |
| C10 | N6 | sing | 1.36Å | 1.33Å | |
| C16 | N7 | sing | 1.36Å | 1.32Å | |
| C21 | N8 | sing | 1.36Å | 1.32Å | |
| C30 | N9 | sing | 1.36Å | 1.33Å | |
| C33 | N10 | sing | 1.36Å | 1.33Å | |
| C39 | N11 | sing | 1.36Å | 1.33Å | |
| C42 | N12 | sing | 1.36Å | 1.32Å | |
| C44 | N16 | sing | 1.36Å | 1.32Å | |
| C50 | N17 | sing | 1.36Å | 1.33Å | |
| C55 | N18 | sing | 1.36Å | 1.33Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | H1 | 127.7° | 121.9° |
| N1 | C1 | C2 | 116.4° | 108.8° |
| N1 | C1 | C3 | 109.0° | 109.6° |
| N1 | C1 | H2 | 108.0° | 109.6° |
| C1 | N1 | C61 | 104.6° | 116.1° |
| H1 | N1 | C61 | 127.7° | 122.0° |
| C2 | C1 | C3 | 108.9° | 109.6° |
| C2 | C1 | H2 | 107.0° | 109.6° |
| C1 | C2 | O1 | 119.5° | 120.5° |
| C1 | C2 | N3 | 118.8° | 119.1° |
| C3 | C1 | H2 | 107.1° | 109.7° |
| C1 | C3 | O2 | 110.8° | 109.5° |
| C1 | C3 | H3 | 109.1° | 109.5° |
| C1 | C3 | H4 | 109.1° | 109.4° |
| O1 | C2 | N3 | 121.7° | 120.4° |
| O2 | C3 | H3 | 109.2° | 109.5° |
| O2 | C3 | H4 | 109.1° | 109.5° |
| C3 | O2 | H5 | 109.5° | 114.0° |
| H3 | C3 | H4 | 109.4° | 109.5° |
| C4 | N2 | H6 | 109.5° | 111.0° |
| C4 | N2 | H7 | 109.5° | 111.0° |
| N2 | C4 | C5 | 110.2° | 109.5° |
| N2 | C4 | C8 | 111.8° | 109.5° |
| N2 | C4 | H8 | 109.4° | 109.5° |
| H6 | N2 | H7 | 109.4° | 111.0° |
| C5 | C4 | C8 | 106.2° | 109.5° |
| C5 | C4 | H8 | 109.4° | 109.5° |
| C4 | C5 | C6 | 116.1° | 109.4° |
| C4 | C5 | H9 | 107.8° | 109.5° |
| C4 | C5 | H10 | 107.8° | 109.5° |
| C8 | C4 | H8 | 109.7° | 109.5° |
| C4 | C8 | O3 | 120.7° | 120.5° |
| C4 | C8 | N4 | 116.4° | 119.0° |
| C6 | C5 | H9 | 107.8° | 109.5° |
| C6 | C5 | H10 | 107.8° | 109.5° |
| C5 | C6 | C7 | 110.8° | 109.5° |
| C5 | C6 | H11 | 109.1° | 109.5° |
| C5 | C6 | H12 | 109.1° | 109.5° |
| H9 | C5 | H10 | 109.5° | 109.5° |
| C7 | C6 | H11 | 109.1° | 109.5° |
| C7 | C6 | H12 | 109.1° | 109.4° |
| C6 | C7 | N3 | 112.2° | 108.9° |
| C6 | C7 | H13 | 108.8° | 109.6° |
| C6 | C7 | H14 | 108.8° | 109.5° |
| H11 | C6 | H12 | 109.5° | 109.5° |
| N3 | C7 | H13 | 108.8° | 109.6° |
| N3 | C7 | H14 | 108.8° | 109.6° |
| C7 | N3 | H15 | 119.5° | 121.6° |
| C7 | N3 | C2 | 121.0° | 116.8° |
| H13 | C7 | H14 | 109.5° | 109.6° |
| H15 | N3 | C2 | 119.5° | 121.6° |
| O3 | C8 | N4 | 122.9° | 120.5° |
| C9 | N4 | H16 | 119.9° | 121.6° |
| N4 | C9 | C10 | 105.7° | 108.8° |
| N4 | C9 | C11 | 112.0° | 109.6° |
| N4 | C9 | H17 | 109.9° | 109.6° |
| C9 | N4 | C8 | 120.3° | 116.8° |
| H16 | N4 | C8 | 119.9° | 121.7° |
| C10 | C9 | C11 | 111.5° | 109.6° |
| C10 | C9 | H17 | 108.9° | 109.6° |
| C9 | C10 | O4 | 120.5° | 120.4° |
| C9 | C10 | N6 | 116.9° | 119.1° |
| C11 | C9 | H17 | 108.8° | 109.7° |
| C9 | C11 | C12 | 113.6° | 109.4° |
| C9 | C11 | H18 | 108.4° | 109.4° |
| C9 | C11 | H19 | 108.5° | 109.5° |
| O4 | C10 | N6 | 122.6° | 120.5° |
| C12 | C11 | H18 | 108.4° | 109.5° |
| C12 | C11 | H19 | 108.4° | 109.5° |
| C11 | C12 | C13 | 109.1° | 109.4° |
| C11 | C12 | H20 | 109.5° | 109.4° |
| C11 | C12 | H21 | 109.6° | 109.5° |
| H18 | C11 | H19 | 109.5° | 109.5° |
| C13 | C12 | H20 | 109.6° | 109.5° |
| C13 | C12 | H21 | 109.5° | 109.5° |
| C12 | C13 | C14 | 111.7° | 109.4° |
| C12 | C13 | H22 | 108.9° | 109.5° |
| C12 | C13 | H23 | 108.9° | 109.4° |
| H20 | C12 | H21 | 109.5° | 109.5° |
| C14 | C13 | H22 | 108.9° | 109.5° |
| C14 | C13 | H23 | 108.9° | 109.5° |
| C13 | C14 | N5 | 111.9° | 109.4° |
| C13 | C14 | H24 | 108.8° | 109.5° |
| C13 | C14 | H25 | 108.9° | 109.5° |
| H22 | C13 | H23 | 109.5° | 109.5° |
| N5 | C14 | H24 | 108.9° | 109.5° |
| N5 | C14 | H25 | 108.9° | 109.4° |
| C14 | N5 | H26 | 109.5° | 109.5° |
| C14 | N5 | H27 | 109.5° | 109.5° |
| C14 | N5 | H28 | 109.5° | 109.5° |
| H24 | C14 | H25 | 109.4° | 109.5° |
| H26 | N5 | H27 | 109.4° | 109.4° |
| H26 | N5 | H28 | 109.5° | 109.5° |
| H27 | N5 | H28 | 109.5° | 109.5° |
| C15 | N6 | H29 | 119.7° | 122.0° |
| N6 | C15 | C16 | 110.5° | 108.8° |
| N6 | C15 | C17 | 110.7° | 109.6° |
| N6 | C15 | H30 | 109.1° | 109.6° |
| C15 | N6 | C10 | 120.6° | 116.0° |
| H29 | N6 | C10 | 119.7° | 122.0° |
| C16 | C15 | C17 | 110.2° | 109.6° |
| C16 | C15 | H30 | 108.2° | 109.6° |
| C15 | C16 | O5 | 120.9° | 120.5° |
| C15 | C16 | N7 | 116.3° | 119.1° |
| C17 | C15 | H30 | 108.1° | 109.6° |
| C15 | C17 | C18 | 114.6° | 109.5° |
| C15 | C17 | H31 | 108.2° | 109.5° |
| C15 | C17 | H32 | 108.2° | 109.5° |
| O5 | C16 | N7 | 122.8° | 120.4° |
| C18 | C17 | H31 | 108.2° | 109.4° |
| C18 | C17 | H32 | 108.2° | 109.5° |
| C17 | C18 | C19 | 114.1° | 109.5° |
| C17 | C18 | H33 | 108.3° | 109.5° |
| C17 | C18 | H34 | 108.3° | 109.4° |
| H31 | C17 | H32 | 109.4° | 109.4° |
| C19 | C18 | H33 | 108.3° | 109.5° |
| C19 | C18 | H34 | 108.3° | 109.5° |
| C18 | C19 | O6 | 119.5° | 120.0° |
| C18 | C19 | O7 | 118.0° | 120.0° |
| H33 | C18 | H34 | 109.5° | 109.5° |
| O6 | C19 | O7 | 122.5° | 120.0° |
| C19 | O7 | H35 | 109.5° | 117.0° |
| C20 | N7 | H36 | 119.5° | 121.6° |
| N7 | C20 | C21 | 108.8° | 108.9° |
| N7 | C20 | C22 | 110.5° | 109.6° |
| N7 | C20 | H37 | 109.5° | 109.6° |
| C20 | N7 | C16 | 121.1° | 116.8° |
| H36 | N7 | C16 | 119.4° | 121.6° |
| C21 | C20 | C22 | 110.7° | 109.6° |
| C21 | C20 | H37 | 108.7° | 109.5° |
| C20 | C21 | O8 | 120.2° | 120.6° |
| C20 | C21 | N8 | 117.1° | 118.9° |
| C22 | C20 | H37 | 108.5° | 109.6° |
| C20 | C22 | C23 | 115.2° | 109.5° |
| C20 | C22 | H38 | 108.0° | 109.4° |
| C20 | C22 | H39 | 108.0° | 109.5° |
| O8 | C21 | N8 | 122.7° | 120.5° |
| C23 | C22 | H38 | 108.0° | 109.5° |
| C23 | C22 | H39 | 108.0° | 109.5° |
| C22 | C23 | C24 | 121.2° | 119.9° |
| C22 | C23 | C25 | 120.8° | 119.9° |
| H38 | C22 | H39 | 109.5° | 109.5° |
| C24 | C23 | C25 | 118.0° | 120.1° |
| C23 | C24 | C26 | 121.1° | 120.0° |
| C23 | C24 | H40 | 119.4° | 119.9° |
| C23 | C25 | C27 | 121.5° | 120.0° |
| C23 | C25 | H41 | 119.3° | 120.0° |
| C26 | C24 | H40 | 119.5° | 120.0° |
| C24 | C26 | C28 | 119.8° | 120.0° |
| C24 | C26 | H42 | 120.1° | 120.0° |
| C27 | C25 | H41 | 119.3° | 119.9° |
| C25 | C27 | C28 | 119.3° | 120.0° |
| C25 | C27 | H43 | 120.3° | 120.0° |
| C28 | C26 | H42 | 120.1° | 120.1° |
| C26 | C28 | C27 | 120.4° | 119.9° |
| C26 | C28 | O9 | 120.6° | 120.1° |
| C28 | C27 | H43 | 120.4° | 120.0° |
| C27 | C28 | O9 | 119.1° | 120.0° |
| C28 | O9 | H44 | 109.5° | 114.0° |
| C29 | N8 | H45 | 119.7° | 121.9° |
| N8 | C29 | C30 | 109.5° | 108.7° |
| N8 | C29 | C31 | 111.0° | 109.6° |
| N8 | C29 | H46 | 109.0° | 109.6° |
| C29 | N8 | C21 | 120.7° | 116.1° |
| H45 | N8 | C21 | 119.7° | 121.9° |
| C30 | C29 | C31 | 110.7° | 109.6° |
| C30 | C29 | H46 | 108.1° | 109.6° |
| C29 | C30 | O10 | 121.1° | 120.4° |
| C29 | C30 | N9 | 115.5° | 119.2° |
| C31 | C29 | H46 | 108.5° | 109.7° |
| C29 | C31 | H47 | 109.5° | 109.5° |
| C29 | C31 | H48 | 109.5° | 109.5° |
| C29 | C31 | H49 | 109.5° | 109.5° |
| O10 | C30 | N9 | 123.4° | 120.4° |
| H47 | C31 | H48 | 109.5° | 109.5° |
| H47 | C31 | H49 | 109.4° | 109.5° |
| H48 | C31 | H49 | 109.4° | 109.5° |
| C32 | N9 | H50 | 118.9° | 121.6° |
| N9 | C32 | C33 | 110.6° | 108.9° |
| N9 | C32 | C34 | 109.5° | 109.6° |
| N9 | C32 | H51 | 109.6° | 109.6° |
| C32 | N9 | C30 | 122.1° | 116.8° |
| H50 | N9 | C30 | 118.9° | 121.6° |
| C33 | C32 | C34 | 110.1° | 109.6° |
| C33 | C32 | H51 | 108.5° | 109.6° |
| C32 | C33 | O11 | 120.0° | 120.5° |
| C32 | C33 | N10 | 116.9° | 119.0° |
| C34 | C32 | H51 | 108.5° | 109.6° |
| C32 | C34 | C35 | 115.5° | 109.5° |
| C32 | C34 | H52 | 107.9° | 109.5° |
| C32 | C34 | H53 | 108.0° | 109.5° |
| O11 | C33 | N10 | 123.1° | 120.5° |
| C35 | C34 | H52 | 108.0° | 109.5° |
| C35 | C34 | H53 | 108.0° | 109.5° |
| C34 | C35 | C36 | 110.0° | 109.5° |
| C34 | C35 | C37 | 109.5° | 109.5° |
| C34 | C35 | H54 | 108.5° | 109.4° |
| H52 | C34 | H53 | 109.5° | 109.4° |
| C36 | C35 | C37 | 111.6° | 109.5° |
| C36 | C35 | H54 | 108.5° | 109.5° |
| C35 | C36 | H55 | 109.5° | 109.5° |
| C35 | C36 | H56 | 109.4° | 109.5° |
| C35 | C36 | H57 | 109.5° | 109.5° |
| C37 | C35 | H54 | 108.6° | 109.5° |
| C35 | C37 | H58 | 109.5° | 109.5° |
| C35 | C37 | H59 | 109.5° | 109.5° |
| C35 | C37 | H60 | 109.4° | 109.4° |
| H55 | C36 | H56 | 109.5° | 109.5° |
| H55 | C36 | H57 | 109.5° | 109.4° |
| H56 | C36 | H57 | 109.5° | 109.4° |
| H58 | C37 | H59 | 109.5° | 109.5° |
| H58 | C37 | H60 | 109.5° | 109.5° |
| H59 | C37 | H60 | 109.5° | 109.5° |
| C38 | N10 | H61 | 119.1° | 122.0° |
| N10 | C38 | C39 | 114.6° | 108.8° |
| N10 | C38 | C40 | 109.5° | 109.6° |
| N10 | C38 | H62 | 108.2° | 109.6° |
| C38 | N10 | C33 | 121.8° | 116.1° |
| H61 | N10 | C33 | 119.1° | 122.0° |
| C39 | C38 | C40 | 109.5° | 109.6° |
| C39 | C38 | H62 | 107.4° | 109.5° |
| C38 | C39 | O12 | 120.7° | 120.4° |
| C38 | C39 | N11 | 116.6° | 119.2° |
| C40 | C38 | H62 | 107.4° | 109.7° |
| C38 | C40 | O13 | 109.4° | 109.5° |
| C38 | C40 | H63 | 109.5° | 109.5° |
| C38 | C40 | H64 | 109.5° | 109.5° |
| O12 | C39 | N11 | 122.8° | 120.4° |
| O13 | C40 | H63 | 109.5° | 109.5° |
| O13 | C40 | H64 | 109.5° | 109.4° |
| C40 | O13 | H65 | 109.5° | 114.0° |
| H63 | C40 | H64 | 109.4° | 109.5° |
| C41 | N11 | H66 | 119.4° | 121.6° |
| N11 | C41 | C42 | 111.0° | 108.9° |
| N11 | C41 | H67 | 109.1° | 109.6° |
| N11 | C41 | H68 | 109.1° | 109.6° |
| C41 | N11 | C39 | 121.2° | 116.8° |
| H66 | N11 | C39 | 119.4° | 121.6° |
| C42 | C41 | H67 | 109.1° | 109.6° |
| C42 | C41 | H68 | 109.1° | 109.5° |
| C41 | C42 | O14 | 121.5° | 120.5° |
| C41 | C42 | N12 | 115.6° | 119.0° |
| H67 | C41 | H68 | 109.5° | 109.7° |
| O14 | C42 | N12 | 122.9° | 120.6° |
| C43 | N12 | H69 | 119.2° | 122.0° |
| N12 | C43 | C44 | 111.1° | 108.8° |
| N12 | C43 | C45 | 109.6° | 109.6° |
| N12 | C43 | H70 | 109.3° | 109.6° |
| C43 | N12 | C42 | 121.6° | 116.1° |
| H69 | N12 | C42 | 119.2° | 122.0° |
| C44 | C43 | C45 | 110.1° | 109.6° |
| C44 | C43 | H70 | 108.5° | 109.5° |
| C43 | C44 | O15 | 120.6° | 120.5° |
| C43 | C44 | N16 | 116.3° | 119.1° |
| C45 | C43 | H70 | 108.2° | 109.7° |
| C43 | C45 | C46 | 112.3° | 109.5° |
| C43 | C45 | H71 | 108.8° | 109.5° |
| C43 | C45 | H72 | 108.8° | 109.5° |
| O15 | C44 | N16 | 123.1° | 120.5° |
| C46 | C45 | H71 | 108.8° | 109.5° |
| C46 | C45 | H72 | 108.8° | 109.4° |
| C45 | C46 | C47 | 107.4° | 109.5° |
| C45 | C46 | H73 | 110.0° | 109.5° |
| C45 | C46 | H74 | 110.0° | 109.5° |
| H71 | C45 | H72 | 109.5° | 109.5° |
| C47 | C46 | H73 | 110.0° | 109.5° |
| C47 | C46 | H74 | 110.0° | 109.4° |
| C46 | C47 | N13 | 114.6° | 109.5° |
| C46 | C47 | H75 | 108.2° | 109.5° |
| C46 | C47 | H76 | 108.2° | 109.4° |
| H73 | C46 | H74 | 109.5° | 109.4° |
| N13 | C47 | H75 | 108.2° | 109.5° |
| N13 | C47 | H76 | 108.2° | 109.5° |
| C47 | N13 | C48 | 123.6° | 120.0° |
| C47 | N13 | H77 | 118.2° | 120.0° |
| H75 | C47 | H76 | 109.4° | 109.5° |
| C48 | N13 | H77 | 118.2° | 120.0° |
| N13 | C48 | N14 | 119.7° | 120.0° |
| N13 | C48 | N15 | 120.3° | 120.0° |
| N14 | C48 | N15 | 120.0° | 120.0° |
| C48 | N14 | H78 | 120.0° | 120.0° |
| C48 | N14 | H79 | 120.0° | 120.0° |
| C48 | N15 | H80 | 120.0° | 120.0° |
| C48 | N15 | H81 | 120.0° | 120.1° |
| H78 | N14 | H79 | 120.0° | 120.0° |
| H80 | N15 | H81 | 120.0° | 119.9° |
| C49 | N16 | H82 | 119.6° | 121.6° |
| N16 | C49 | C50 | 109.5° | 108.9° |
| N16 | C49 | C51 | 111.9° | 109.5° |
| N16 | C49 | H83 | 108.8° | 109.5° |
| C49 | N16 | C44 | 120.7° | 116.8° |
| H82 | N16 | C44 | 119.7° | 121.6° |
| C50 | C49 | C51 | 110.6° | 109.6° |
| C50 | C49 | H83 | 108.1° | 109.6° |
| C49 | C50 | O16 | 121.2° | 120.6° |
| C49 | C50 | N17 | 114.2° | 118.9° |
| C51 | C49 | H83 | 107.7° | 109.7° |
| C49 | C51 | C52 | 112.7° | 109.5° |
| C49 | C51 | H84 | 108.7° | 109.4° |
| C49 | C51 | H85 | 108.6° | 109.5° |
| O16 | C50 | N17 | 124.5° | 120.5° |
| C52 | C51 | H84 | 108.7° | 109.5° |
| C52 | C51 | H85 | 108.7° | 109.5° |
| C51 | C52 | C53 | 112.9° | 109.4° |
| C51 | C52 | H86 | 108.6° | 109.5° |
| C51 | C52 | H87 | 108.6° | 109.5° |
| H84 | C51 | H85 | 109.5° | 109.5° |
| C53 | C52 | H86 | 108.6° | 109.4° |
| C53 | C52 | H87 | 108.6° | 109.5° |
| C52 | C53 | O17 | 118.4° | 120.0° |
| C52 | C53 | O18 | 118.7° | 120.0° |
| H86 | C52 | H87 | 109.5° | 109.5° |
| O17 | C53 | O18 | 122.9° | 120.0° |
| C53 | O18 | H88 | 109.5° | 117.0° |
| C54 | N17 | H89 | 118.8° | 121.8° |
| N17 | C54 | C55 | 107.2° | 108.4° |
| N17 | C54 | C56 | 111.5° | 109.6° |
| N17 | C54 | H90 | 109.9° | 109.6° |
| C54 | N17 | C50 | 122.4° | 116.4° |
| H89 | N17 | C50 | 118.8° | 121.9° |
| C55 | C54 | C56 | 110.3° | 109.6° |
| C55 | C54 | H90 | 109.0° | 109.9° |
| C54 | C55 | O19 | 120.2° | 120.4° |
| C54 | C55 | N18 | 117.0° | 119.2° |
| C56 | C54 | H90 | 109.0° | 109.7° |
| C54 | C56 | C57 | 117.9° | 109.5° |
| C54 | C56 | H91 | 107.3° | 109.5° |
| C54 | C56 | H92 | 107.3° | 109.4° |
| O19 | C55 | N18 | 122.8° | 120.4° |
| C57 | C56 | H91 | 107.3° | 109.5° |
| C57 | C56 | H92 | 107.3° | 109.5° |
| C56 | C57 | C58 | 109.1° | 109.5° |
| C56 | C57 | C59 | 110.4° | 109.5° |
| C56 | C57 | H93 | 109.0° | 109.4° |
| H91 | C56 | H92 | 109.5° | 109.4° |
| C58 | C57 | C59 | 110.3° | 109.5° |
| C58 | C57 | H93 | 109.1° | 109.5° |
| C57 | C58 | H94 | 109.5° | 109.5° |
| C57 | C58 | H95 | 109.5° | 109.5° |
| C57 | C58 | H96 | 109.5° | 109.5° |
| C59 | C57 | H93 | 109.0° | 109.4° |
| C57 | C59 | H97 | 109.5° | 109.5° |
| C57 | C59 | H98 | 109.5° | 109.5° |
| C57 | C59 | H99 | 109.5° | 109.5° |
| H94 | C58 | H95 | 109.5° | 109.5° |
| H94 | C58 | H96 | 109.5° | 109.5° |
| H95 | C58 | H96 | 109.5° | 109.4° |
| H97 | C59 | H98 | 109.4° | 109.5° |
| H97 | C59 | H99 | 109.5° | 109.5° |
| H98 | C59 | H99 | 109.5° | 109.4° |
| C60 | N18 | H100 | 120.0° | 121.7° |
| N18 | C60 | C61 | 110.6° | 109.0° |
| N18 | C60 | C62 | 111.4° | 109.6° |
| N18 | C60 | H101 | 109.0° | 109.6° |
| C60 | N18 | C55 | 120.0° | 116.7° |
| H100 | N18 | C55 | 120.0° | 121.6° |
| C61 | C60 | C62 | 109.7° | 109.5° |
| C61 | C60 | H101 | 108.1° | 109.6° |
| C60 | C61 | O20 | 120.8° | 120.5° |
| C60 | C61 | N1 | 117.8° | 119.0° |
| C62 | C60 | H101 | 107.9° | 109.6° |
| C60 | C62 | O21 | 110.1° | 109.5° |
| C60 | C62 | C63 | 110.5° | 109.5° |
| C60 | C62 | H102 | 108.3° | 109.5° |
| O20 | C61 | N1 | 118.3° | 120.5° |
| O21 | C62 | C63 | 109.9° | 109.5° |
| O21 | C62 | H102 | 109.7° | 109.5° |
| C62 | O21 | H103 | 109.5° | 114.0° |
| C63 | C62 | H102 | 108.4° | 109.4° |
| C62 | C63 | H104 | 109.5° | 109.5° |
| C62 | C63 | H105 | 109.5° | 109.5° |
| C62 | C63 | H106 | 109.5° | 109.5° |
| H104 | C63 | H105 | 109.4° | 109.5° |
| H104 | C63 | H106 | 109.4° | 109.4° |
| H105 | C63 | H106 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | H1 | C61 | 180.0° | 179.7° |
| N1 | C1 | C2 | C3 | 123.7° | 119.8° |
| N1 | C1 | C2 | H2 | 120.8° | 119.8° |
| N1 | C1 | C3 | H2 | 116.6° | 120.3° |
| N1 | C1 | C2 | O1 | 172.1° | 23.2° |
| N1 | C1 | C3 | O2 | 74.7° | 172.4° |
| N1 | C1 | C3 | H3 | 165.1° | 67.6° |
| N1 | C1 | C3 | H4 | 45.6° | 52.4° |
| C1 | N1 | C61 | C60 | 156.7° | 179.7° |
| C1 | N1 | C61 | O20 | 3.8° | 0.3° |
| N1 | C1 | C2 | N3 | 8.2° | 156.8° |
| H1 | N1 | C1 | C2 | 82.8° | 34.7° |
| H1 | N1 | C1 | C3 | 40.8° | 154.5° |
| H1 | N1 | C1 | H2 | 156.9° | 85.1° |
| H1 | N1 | C61 | C60 | 23.3° | 0.1° |
| H1 | N1 | C61 | O20 | 176.2° | 179.9° |
| C2 | C1 | C3 | H2 | 115.4° | 120.3° |
| C1 | C2 | O1 | N3 | 179.7° | 180.0° |
| C2 | C1 | C3 | O2 | 53.3° | 53.0° |
| C2 | C1 | C3 | H3 | 66.9° | 173.0° |
| C2 | C1 | C3 | H4 | 173.5° | 67.0° |
| C1 | C2 | N3 | C7 | 179.6° | 180.0° |
| C1 | C2 | N3 | H15 | 0.4° | 0.1° |
| C2 | C1 | N1 | C61 | 97.2° | 145.5° |
| C3 | C1 | C2 | O1 | 48.4° | 143.0° |
| C1 | C3 | O2 | H3 | 120.2° | 120.0° |
| C1 | C3 | O2 | H4 | 120.2° | 120.0° |
| C1 | C3 | H3 | H4 | 119.4° | 120.0° |
| C1 | C3 | O2 | H5 | 180.0° | 180.0° |
| C3 | C1 | C2 | N3 | 131.9° | 37.0° |
| C3 | C1 | N1 | C61 | 139.2° | 25.7° |
| H2 | C1 | C2 | O1 | 67.1° | 96.6° |
| H2 | C1 | C3 | O2 | 168.7° | 67.3° |
| H2 | C1 | C3 | H3 | 48.5° | 52.7° |
| H2 | C1 | C3 | H4 | 71.1° | 172.7° |
| H2 | C1 | C2 | N3 | 112.6° | 83.4° |
| H2 | C1 | N1 | C61 | 23.1° | 94.6° |
| O1 | C2 | N3 | C7 | 0.7° | 0.1° |
| O1 | C2 | N3 | H15 | 179.3° | 179.9° |
| O2 | C3 | H3 | H4 | 119.4° | 120.0° |
| H3 | C3 | O2 | H5 | 59.8° | 60.0° |
| H4 | C3 | O2 | H5 | 59.8° | 60.0° |
| C4 | N2 | H6 | H7 | 120.0° | 124.0° |
| N2 | C4 | C5 | C8 | 121.4° | 120.0° |
| N2 | C4 | C5 | H8 | 120.4° | 120.0° |
| N2 | C4 | C8 | H8 | 121.6° | 120.0° |
| N2 | C4 | C5 | C6 | 86.0° | 101.4° |
| N2 | C4 | C5 | H9 | 34.9° | 18.6° |
| N2 | C4 | C5 | H10 | 153.1° | 138.7° |
| N2 | C4 | C8 | O3 | 37.2° | 144.6° |
| N2 | C4 | C8 | N4 | 145.4° | 35.4° |
| H6 | N2 | C4 | C5 | 180.0° | 180.0° |
| H6 | N2 | C4 | C8 | 62.0° | 60.0° |
| H6 | N2 | C4 | H8 | 59.7° | 60.0° |
| H7 | N2 | C4 | C5 | 60.0° | 56.0° |
| H7 | N2 | C4 | C8 | 57.9° | 64.0° |
| H7 | N2 | C4 | H8 | 179.7° | 176.0° |
| C5 | C4 | C8 | H8 | 118.1° | 120.0° |
| C4 | C5 | C6 | H9 | 120.9° | 120.0° |
| C4 | C5 | C6 | H10 | 120.9° | 120.0° |
| C4 | C5 | H9 | H10 | 117.0° | 120.0° |
| C4 | C5 | C6 | C7 | 152.0° | 172.5° |
| C4 | C5 | C6 | H11 | 31.7° | 52.4° |
| C4 | C5 | C6 | H12 | 87.9° | 67.6° |
| C5 | C4 | C8 | O3 | 83.1° | 24.6° |
| C5 | C4 | C8 | N4 | 94.3° | 155.4° |
| C8 | C4 | C5 | C6 | 152.6° | 138.6° |
| C8 | C4 | C5 | H9 | 86.4° | 101.4° |
| C8 | C4 | C5 | H10 | 31.7° | 18.7° |
| C4 | C8 | O3 | N4 | 177.2° | 180.0° |
| C4 | C8 | N4 | C9 | 176.5° | 179.8° |
| C4 | C8 | N4 | H16 | 3.5° | 0.3° |
| H8 | C4 | C5 | C6 | 34.4° | 18.6° |
| H8 | C4 | C5 | H9 | 155.3° | 138.6° |
| H8 | C4 | C5 | H10 | 86.6° | 101.3° |
| H8 | C4 | C8 | O3 | 158.8° | 95.4° |
| H8 | C4 | C8 | N4 | 23.8° | 84.6° |
| C6 | C5 | H9 | H10 | 117.0° | 120.0° |
| C5 | C6 | C7 | H11 | 120.2° | 120.0° |
| C5 | C6 | C7 | H12 | 120.2° | 120.0° |
| C5 | C6 | H11 | H12 | 119.4° | 120.0° |
| C5 | C6 | C7 | N3 | 46.0° | 174.2° |
| C5 | C6 | C7 | H13 | 74.4° | 54.4° |
| C5 | C6 | C7 | H14 | 166.4° | 65.9° |
| H9 | C5 | C6 | C7 | 87.1° | 67.5° |
| H9 | C5 | C6 | H11 | 152.7° | 172.4° |
| H9 | C5 | C6 | H12 | 33.1° | 52.4° |
| H10 | C5 | C6 | C7 | 31.0° | 52.5° |
| H10 | C5 | C6 | H11 | 89.2° | 67.6° |
| H10 | C5 | C6 | H12 | 151.2° | 172.4° |
| C7 | C6 | H11 | H12 | 119.4° | 120.0° |
| C6 | C7 | N3 | H13 | 120.4° | 119.8° |
| C6 | C7 | N3 | H14 | 120.4° | 119.8° |
| C6 | C7 | H13 | H14 | 118.7° | 120.2° |
| C6 | C7 | N3 | H15 | 88.7° | 46.1° |
| C6 | C7 | N3 | C2 | 91.3° | 133.8° |
| H11 | C6 | C7 | N3 | 166.2° | 65.7° |
| H11 | C6 | C7 | H13 | 45.8° | 174.4° |
| H11 | C6 | C7 | H14 | 73.4° | 54.1° |
| H12 | C6 | C7 | N3 | 74.2° | 54.2° |
| H12 | C6 | C7 | H13 | 165.4° | 65.6° |
| H12 | C6 | C7 | H14 | 46.2° | 174.1° |
| N3 | C7 | H13 | H14 | 118.7° | 120.4° |
| C7 | N3 | H15 | C2 | 180.0° | 180.0° |
| H13 | C7 | N3 | H15 | 31.7° | 73.7° |
| H13 | C7 | N3 | C2 | 148.3° | 106.3° |
| H14 | C7 | N3 | H15 | 150.9° | 165.9° |
| H14 | C7 | N3 | C2 | 29.1° | 14.1° |
| O3 | C8 | N4 | C9 | 0.8° | 0.3° |
| O3 | C8 | N4 | H16 | 179.1° | 179.7° |
| C9 | N4 | H16 | C8 | 180.0° | 179.9° |
| N4 | C9 | C10 | C11 | 122.0° | 119.8° |
| N4 | C9 | C10 | H17 | 118.0° | 119.8° |
| N4 | C9 | C11 | H17 | 121.7° | 120.3° |
| N4 | C9 | C10 | O4 | 38.3° | 31.7° |
| N4 | C9 | C11 | C12 | 71.3° | 65.0° |
| N4 | C9 | C11 | H18 | 49.3° | 55.0° |
| N4 | C9 | C11 | H19 | 168.1° | 175.0° |
| N4 | C9 | C10 | N6 | 140.7° | 148.3° |
| H16 | N4 | C9 | C10 | 106.8° | 36.8° |
| H16 | N4 | C9 | C11 | 14.8° | 83.0° |
| H16 | N4 | C9 | H17 | 135.9° | 156.6° |
| C10 | C9 | C11 | H17 | 120.1° | 120.3° |
| C9 | C10 | O4 | N6 | 178.9° | 180.0° |
| C10 | C9 | C11 | C12 | 170.5° | 175.7° |
| C10 | C9 | C11 | H18 | 68.9° | 64.3° |
| C10 | C9 | C11 | H19 | 49.9° | 55.7° |
| C9 | C10 | N6 | C15 | 177.4° | 179.6° |
| C9 | C10 | N6 | H29 | 2.6° | 0.3° |
| C10 | C9 | N4 | C8 | 73.2° | 143.3° |
| C11 | C9 | C10 | O4 | 83.6° | 88.1° |
| C9 | C11 | C12 | H18 | 120.6° | 120.0° |
| C9 | C11 | C12 | H19 | 120.6° | 120.0° |
| C9 | C11 | H18 | H19 | 118.2° | 120.0° |
| C9 | C11 | C12 | C13 | 47.4° | 180.0° |
| C9 | C11 | C12 | H20 | 72.5° | 60.0° |
| C9 | C11 | C12 | H21 | 167.3° | 60.0° |
| C11 | C9 | N4 | C8 | 165.2° | 96.9° |
| C11 | C9 | C10 | N6 | 97.4° | 91.9° |
| H17 | C9 | C10 | O4 | 156.3° | 151.5° |
| H17 | C9 | C11 | C12 | 50.4° | 55.4° |
| H17 | C9 | C11 | H18 | 171.0° | 175.4° |
| H17 | C9 | C11 | H19 | 70.2° | 64.6° |
| H17 | C9 | N4 | C8 | 44.1° | 23.5° |
| H17 | C9 | C10 | N6 | 22.7° | 28.5° |
| O4 | C10 | N6 | C15 | 1.6° | 0.4° |
| O4 | C10 | N6 | H29 | 178.4° | 179.7° |
| C12 | C11 | H18 | H19 | 118.1° | 120.0° |
| C11 | C12 | C13 | H20 | 119.9° | 119.9° |
| C11 | C12 | C13 | H21 | 120.0° | 120.0° |
| C11 | C12 | H20 | H21 | 120.2° | 120.0° |
| C11 | C12 | C13 | C14 | 166.0° | 179.9° |
| C11 | C12 | C13 | H22 | 45.7° | 60.0° |
| C11 | C12 | C13 | H23 | 73.6° | 60.0° |
| H18 | C11 | C12 | C13 | 168.0° | 60.0° |
| H18 | C11 | C12 | H20 | 48.0° | 180.0° |
| H18 | C11 | C12 | H21 | 72.1° | 60.0° |
| H19 | C11 | C12 | C13 | 73.2° | 60.0° |
| H19 | C11 | C12 | H20 | 166.8° | 59.9° |
| H19 | C11 | C12 | H21 | 46.7° | 180.0° |
| C13 | C12 | H20 | H21 | 120.1° | 120.1° |
| C12 | C13 | C14 | H22 | 120.3° | 120.0° |
| C12 | C13 | C14 | H23 | 120.4° | 119.9° |
| C12 | C13 | H22 | H23 | 119.0° | 120.0° |
| C12 | C13 | C14 | N5 | 72.7° | 180.0° |
| C12 | C13 | C14 | H24 | 166.9° | 60.0° |
| C12 | C13 | C14 | H25 | 47.7° | 60.1° |
| H20 | C12 | C13 | C14 | 74.0° | 60.0° |
| H20 | C12 | C13 | H22 | 165.6° | 180.0° |
| H20 | C12 | C13 | H23 | 46.4° | 59.9° |
| H21 | C12 | C13 | C14 | 46.1° | 60.0° |
| H21 | C12 | C13 | H22 | 74.3° | 60.0° |
| H21 | C12 | C13 | H23 | 166.4° | 180.0° |
| C14 | C13 | H22 | H23 | 119.0° | 120.0° |
| C13 | C14 | N5 | H24 | 120.4° | 120.0° |
| C13 | C14 | N5 | H25 | 120.4° | 119.9° |
| C13 | C14 | H24 | H25 | 118.9° | 120.0° |
| C13 | C14 | N5 | H26 | 180.0° | 180.0° |
| C13 | C14 | N5 | H27 | 60.0° | 60.0° |
| C13 | C14 | N5 | H28 | 60.0° | 60.0° |
| H22 | C13 | C14 | N5 | 47.6° | 60.0° |
| H22 | C13 | C14 | H24 | 72.8° | 180.0° |
| H22 | C13 | C14 | H25 | 168.0° | 59.9° |
| H23 | C13 | C14 | N5 | 166.9° | 60.1° |
| H23 | C13 | C14 | H24 | 46.5° | 59.9° |
| H23 | C13 | C14 | H25 | 72.7° | 180.0° |
| N5 | C14 | H24 | H25 | 118.9° | 120.0° |
| C14 | N5 | H26 | H27 | 120.0° | 120.0° |
| C14 | N5 | H26 | H28 | 120.0° | 120.0° |
| C14 | N5 | H27 | H28 | 120.0° | 120.0° |
| H24 | C14 | N5 | H26 | 59.7° | 60.0° |
| H24 | C14 | N5 | H27 | 179.6° | 180.0° |
| H24 | C14 | N5 | H28 | 60.4° | 60.0° |
| H25 | C14 | N5 | H26 | 59.6° | 60.0° |
| H25 | C14 | N5 | H27 | 60.4° | 59.9° |
| H25 | C14 | N5 | H28 | 179.6° | 180.0° |
| H26 | N5 | H27 | H28 | 120.0° | 120.0° |
| C15 | N6 | H29 | C10 | 180.0° | 179.9° |
| N6 | C15 | C16 | C17 | 122.7° | 119.8° |
| N6 | C15 | C16 | H30 | 119.4° | 119.8° |
| N6 | C15 | C17 | H30 | 119.4° | 120.3° |
| N6 | C15 | C16 | O5 | 21.8° | 30.1° |
| N6 | C15 | C17 | C18 | 81.4° | 54.2° |
| N6 | C15 | C17 | H31 | 157.8° | 174.2° |
| N6 | C15 | C17 | H32 | 39.4° | 65.8° |
| N6 | C15 | C16 | N7 | 157.6° | 150.0° |
| H29 | N6 | C15 | C16 | 82.0° | 20.2° |
| H29 | N6 | C15 | C17 | 40.4° | 140.0° |
| H29 | N6 | C15 | H30 | 159.2° | 99.6° |
| C16 | C15 | C17 | H30 | 118.1° | 120.3° |
| C15 | C16 | O5 | N7 | 179.3° | 179.9° |
| C16 | C15 | C17 | C18 | 41.2° | 65.2° |
| C16 | C15 | C17 | H31 | 79.6° | 54.8° |
| C16 | C15 | C17 | H32 | 162.0° | 174.8° |
| C15 | C16 | N7 | C20 | 175.0° | 179.5° |
| C15 | C16 | N7 | H36 | 5.0° | 0.6° |
| C16 | C15 | N6 | C10 | 98.0° | 159.7° |
| C17 | C15 | C16 | O5 | 100.9° | 149.9° |
| C15 | C17 | C18 | H31 | 120.8° | 120.0° |
| C15 | C17 | C18 | H32 | 120.8° | 120.0° |
| C15 | C17 | H31 | H32 | 117.6° | 120.0° |
| C15 | C17 | C18 | C19 | 69.4° | 175.1° |
| C15 | C17 | C18 | H33 | 51.2° | 55.0° |
| C15 | C17 | C18 | H34 | 169.9° | 64.9° |
| C17 | C15 | N6 | C10 | 139.6° | 39.9° |
| C17 | C15 | C16 | N7 | 79.8° | 30.2° |
| H30 | C15 | C16 | O5 | 141.2° | 89.8° |
| H30 | C15 | C17 | C18 | 159.3° | 174.5° |
| H30 | C15 | C17 | H31 | 38.5° | 65.5° |
| H30 | C15 | C17 | H32 | 80.0° | 54.5° |
| H30 | C15 | N6 | C10 | 20.8° | 80.4° |
| H30 | C15 | C16 | N7 | 38.2° | 90.2° |
| O5 | C16 | N7 | C20 | 5.7° | 0.4° |
| O5 | C16 | N7 | H36 | 174.3° | 179.5° |
| C18 | C17 | H31 | H32 | 117.6° | 120.0° |
| C17 | C18 | C19 | H33 | 120.7° | 120.0° |
| C17 | C18 | C19 | H34 | 120.7° | 120.0° |
| C17 | C18 | H33 | H34 | 117.9° | 120.0° |
| C17 | C18 | C19 | O6 | 1.5° | 0.0° |
| C17 | C18 | C19 | O7 | 176.9° | 180.0° |
| H31 | C17 | C18 | C19 | 169.8° | 64.9° |
| H31 | C17 | C18 | H33 | 69.5° | 175.1° |
| H31 | C17 | C18 | H34 | 49.1° | 55.1° |
| H32 | C17 | C18 | C19 | 51.3° | 55.0° |
| H32 | C17 | C18 | H33 | 172.0° | 65.0° |
| H32 | C17 | C18 | H34 | 69.3° | 175.0° |
| C19 | C18 | H33 | H34 | 117.9° | 120.0° |
| C18 | C19 | O6 | O7 | 178.4° | 179.9° |
| C18 | C19 | O7 | H35 | 178.4° | 180.0° |
| H33 | C18 | C19 | O6 | 119.1° | 120.0° |
| H33 | C18 | C19 | O7 | 62.4° | 59.9° |
| H34 | C18 | C19 | O6 | 122.2° | 120.0° |
| H34 | C18 | C19 | O7 | 56.2° | 60.0° |
| O6 | C19 | O7 | H35 | 0.0° | 0.0° |
| C20 | N7 | H36 | C16 | 180.0° | 179.9° |
| N7 | C20 | C21 | C22 | 121.7° | 119.8° |
| N7 | C20 | C21 | H37 | 119.2° | 119.8° |
| N7 | C20 | C22 | H37 | 120.2° | 120.3° |
| N7 | C20 | C21 | O8 | 56.1° | 15.8° |
| N7 | C20 | C22 | C23 | 168.8° | 65.0° |
| N7 | C20 | C22 | H38 | 48.0° | 55.0° |
| N7 | C20 | C22 | H39 | 70.3° | 175.0° |
| N7 | C20 | C21 | N8 | 124.4° | 164.1° |
| H36 | N7 | C20 | C21 | 45.6° | 27.4° |
| H36 | N7 | C20 | C22 | 76.1° | 92.5° |
| H36 | N7 | C20 | H37 | 164.3° | 147.2° |
| C21 | C20 | C22 | H37 | 119.2° | 120.2° |
| C20 | C21 | O8 | N8 | 179.5° | 180.0° |
| C21 | C20 | C22 | C23 | 70.5° | 175.6° |
| C21 | C20 | C22 | H38 | 168.6° | 64.5° |
| C21 | C20 | C22 | H39 | 50.3° | 55.5° |
| C20 | C21 | N8 | C29 | 177.6° | 180.0° |
| C20 | C21 | N8 | H45 | 2.4° | 0.1° |
| C21 | C20 | N7 | C16 | 134.4° | 152.5° |
| C22 | C20 | C21 | O8 | 65.6° | 104.0° |
| C20 | C22 | C23 | H38 | 120.8° | 119.9° |
| C20 | C22 | C23 | H39 | 120.8° | 120.1° |
| C20 | C22 | H38 | H39 | 117.4° | 120.0° |
| C20 | C22 | C23 | C24 | 65.1° | 89.9° |
| C20 | C22 | C23 | C25 | 116.1° | 90.3° |
| C22 | C20 | N7 | C16 | 103.9° | 87.6° |
| C22 | C20 | C21 | N8 | 113.9° | 76.0° |
| H37 | C20 | C21 | O8 | 175.3° | 135.7° |
| H37 | C20 | C22 | C23 | 48.7° | 55.3° |
| H37 | C20 | C22 | H38 | 72.2° | 175.3° |
| H37 | C20 | C22 | H39 | 169.5° | 64.7° |
| H37 | C20 | N7 | C16 | 15.6° | 32.7° |
| H37 | C20 | C21 | N8 | 5.2° | 44.3° |
| O8 | C21 | N8 | C29 | 2.9° | 0.0° |
| O8 | C21 | N8 | H45 | 177.1° | 180.0° |
| C23 | C22 | H38 | H39 | 117.4° | 120.0° |
| C22 | C23 | C24 | C25 | 178.9° | 179.8° |
| C22 | C23 | C24 | C26 | 179.2° | 180.0° |
| C22 | C23 | C24 | H40 | 0.8° | 0.0° |
| C22 | C23 | C25 | C27 | 178.1° | 180.0° |
| C22 | C23 | C25 | H41 | 1.9° | 0.0° |
| H38 | C22 | C23 | C24 | 55.8° | 30.0° |
| H38 | C22 | C23 | C25 | 123.1° | 149.8° |
| H39 | C22 | C23 | C24 | 174.1° | 150.0° |
| H39 | C22 | C23 | C25 | 4.8° | 29.8° |
| C23 | C24 | C26 | H40 | 180.0° | 180.0° |
| C24 | C23 | C25 | C27 | 0.8° | 0.2° |
| C24 | C23 | C25 | H41 | 179.2° | 179.8° |
| C23 | C24 | C26 | C28 | 0.4° | 0.1° |
| C23 | C24 | C26 | H42 | 179.7° | 180.0° |
| C25 | C23 | C24 | C26 | 0.3° | 0.2° |
| C25 | C23 | C24 | H40 | 179.7° | 179.8° |
| C23 | C25 | C27 | H41 | 180.0° | 180.0° |
| C23 | C25 | C27 | C28 | 1.8° | 0.0° |
| C23 | C25 | C27 | H43 | 178.1° | 180.0° |
| C24 | C26 | C28 | H42 | 180.0° | 179.9° |
| C24 | C26 | C28 | C27 | 0.7° | 0.3° |
| C24 | C26 | C28 | O9 | 179.8° | 180.0° |
| H40 | C24 | C26 | C28 | 179.7° | 180.0° |
| H40 | C24 | C26 | H42 | 0.3° | 0.0° |
| C25 | C27 | C28 | C26 | 1.8° | 0.3° |
| C25 | C27 | C28 | H43 | 180.0° | 180.0° |
| C25 | C27 | C28 | O9 | 179.1° | 180.0° |
| H41 | C25 | C27 | C28 | 178.2° | 180.0° |
| H41 | C25 | C27 | H43 | 1.9° | 0.0° |
| C26 | C28 | C27 | O9 | 179.1° | 179.7° |
| C26 | C28 | C27 | H43 | 178.2° | 179.7° |
| C26 | C28 | O9 | H44 | 180.0° | 89.9° |
| H42 | C26 | C28 | C27 | 179.3° | 179.8° |
| H42 | C26 | C28 | O9 | 0.2° | 0.0° |
| C27 | C28 | O9 | H44 | 0.9° | 89.8° |
| H43 | C27 | C28 | O9 | 0.9° | 0.0° |
| C29 | N8 | H45 | C21 | 180.0° | 179.9° |
| N8 | C29 | C30 | C31 | 122.7° | 119.7° |
| N8 | C29 | C30 | H46 | 118.6° | 119.8° |
| N8 | C29 | C31 | H46 | 119.7° | 120.4° |
| N8 | C29 | C30 | O10 | 55.0° | 15.7° |
| N8 | C29 | C31 | H47 | 180.0° | 38.7° |
| N8 | C29 | C31 | H48 | 60.0° | 158.7° |
| N8 | C29 | C31 | H49 | 60.0° | 81.3° |
| N8 | C29 | C30 | N9 | 124.9° | 164.4° |
| H45 | N8 | C29 | C30 | 65.9° | 26.6° |
| H45 | N8 | C29 | C31 | 56.5° | 146.2° |
| H45 | N8 | C29 | H46 | 176.0° | 93.3° |
| C30 | C29 | C31 | H46 | 118.4° | 120.4° |
| C29 | C30 | O10 | N9 | 179.9° | 179.9° |
| C30 | C29 | C31 | H47 | 58.1° | 80.4° |
| C30 | C29 | C31 | H48 | 178.2° | 39.6° |
| C30 | C29 | C31 | H49 | 61.9° | 159.6° |
| C29 | C30 | N9 | C32 | 176.4° | 179.9° |
| C29 | C30 | N9 | H50 | 3.6° | 0.1° |
| C30 | C29 | N8 | C21 | 114.1° | 153.5° |
| C31 | C29 | C30 | O10 | 67.7° | 135.4° |
| C29 | C31 | H47 | H48 | 120.0° | 120.0° |
| C29 | C31 | H47 | H49 | 120.0° | 120.0° |
| C29 | C31 | H48 | H49 | 120.0° | 120.0° |
| C31 | C29 | N8 | C21 | 123.4° | 33.8° |
| C31 | C29 | C30 | N9 | 112.4° | 44.7° |
| H46 | C29 | C30 | O10 | 173.6° | 104.2° |
| H46 | C29 | C31 | H47 | 60.3° | 159.2° |
| H46 | C29 | C31 | H48 | 59.7° | 80.8° |
| H46 | C29 | C31 | H49 | 179.7° | 39.2° |
| H46 | C29 | N8 | C21 | 4.0° | 86.7° |
| H46 | C29 | C30 | N9 | 6.3° | 75.8° |
| O10 | C30 | N9 | C32 | 3.5° | 0.2° |
| O10 | C30 | N9 | H50 | 176.4° | 179.8° |
| H47 | C31 | H48 | H49 | 119.9° | 120.0° |
| C32 | N9 | H50 | C30 | 180.0° | 180.0° |
| N9 | C32 | C33 | C34 | 121.1° | 119.8° |
| N9 | C32 | C33 | H51 | 120.3° | 119.8° |
| N9 | C32 | C34 | H51 | 119.6° | 120.3° |
| N9 | C32 | C33 | O11 | 46.8° | 16.9° |
| N9 | C32 | C34 | C35 | 173.4° | 65.0° |
| N9 | C32 | C34 | H52 | 65.7° | 55.0° |
| N9 | C32 | C34 | H53 | 52.6° | 175.0° |
| N9 | C32 | C33 | N10 | 132.4° | 163.1° |
| H50 | N9 | C32 | C33 | 23.3° | 27.0° |
| H50 | N9 | C32 | C34 | 98.1° | 92.8° |
| H50 | N9 | C32 | H51 | 142.9° | 146.8° |
| C33 | C32 | C34 | H51 | 118.7° | 120.3° |
| C32 | C33 | O11 | N10 | 179.1° | 179.9° |
| C33 | C32 | C34 | C35 | 51.7° | 175.6° |
| C33 | C32 | C34 | H52 | 172.5° | 64.4° |
| C33 | C32 | C34 | H53 | 69.2° | 55.6° |
| C32 | C33 | N10 | C38 | 170.9° | 180.0° |
| C32 | C33 | N10 | H61 | 9.1° | 0.0° |
| C33 | C32 | N9 | C30 | 156.7° | 153.0° |
| C34 | C32 | C33 | O11 | 74.3° | 103.0° |
| C32 | C34 | C35 | H52 | 120.9° | 120.0° |
| C32 | C34 | C35 | H53 | 120.9° | 120.0° |
| C32 | C34 | H52 | H53 | 117.3° | 120.0° |
| C32 | C34 | C35 | C36 | 59.6° | 175.0° |
| C32 | C34 | C35 | C37 | 177.4° | 65.0° |
| C32 | C34 | C35 | H54 | 59.0° | 55.0° |
| C34 | C32 | N9 | C30 | 81.9° | 87.1° |
| C34 | C32 | C33 | N10 | 106.5° | 77.1° |
| H51 | C32 | C33 | O11 | 167.0° | 136.7° |
| H51 | C32 | C34 | C35 | 67.0° | 55.3° |
| H51 | C32 | C34 | H52 | 53.9° | 175.3° |
| H51 | C32 | C34 | H53 | 172.1° | 64.7° |
| H51 | C32 | N9 | C30 | 37.1° | 33.2° |
| H51 | C32 | C33 | N10 | 12.1° | 43.2° |
| O11 | C33 | N10 | C38 | 10.0° | 0.1° |
| O11 | C33 | N10 | H61 | 170.0° | 179.9° |
| C35 | C34 | H52 | H53 | 117.3° | 120.0° |
| C34 | C35 | C36 | C37 | 121.8° | 120.0° |
| C34 | C35 | C36 | H54 | 118.5° | 120.0° |
| C34 | C35 | C37 | H54 | 118.3° | 120.0° |
| C34 | C35 | C36 | H55 | 180.0° | 60.0° |
| C34 | C35 | C36 | H56 | 60.0° | 180.0° |
| C34 | C35 | C36 | H57 | 60.0° | 60.0° |
| C34 | C35 | C37 | H58 | 180.0° | 180.0° |
| C34 | C35 | C37 | H59 | 60.0° | 60.0° |
| C34 | C35 | C37 | H60 | 60.0° | 60.0° |
| H52 | C34 | C35 | C36 | 61.3° | 55.0° |
| H52 | C34 | C35 | C37 | 61.8° | 175.0° |
| H52 | C34 | C35 | H54 | 179.8° | 65.0° |
| H53 | C34 | C35 | C36 | 179.5° | 65.0° |
| H53 | C34 | C35 | C37 | 56.5° | 55.0° |
| H53 | C34 | C35 | H54 | 61.9° | 175.0° |
| C36 | C35 | C37 | H54 | 119.6° | 120.0° |
| C35 | C36 | H55 | H56 | 120.0° | 120.0° |
| C35 | C36 | H55 | H57 | 120.0° | 120.0° |
| C35 | C36 | H56 | H57 | 120.0° | 120.0° |
| C36 | C35 | C37 | H58 | 57.9° | 60.0° |
| C36 | C35 | C37 | H59 | 62.1° | 60.0° |
| C36 | C35 | C37 | H60 | 177.9° | 180.0° |
| C37 | C35 | C36 | H55 | 58.2° | 60.0° |
| C37 | C35 | C36 | H56 | 178.2° | 60.0° |
| C37 | C35 | C36 | H57 | 61.8° | 180.0° |
| C35 | C37 | H58 | H59 | 120.0° | 120.0° |
| C35 | C37 | H58 | H60 | 120.0° | 120.0° |
| C35 | C37 | H59 | H60 | 120.0° | 119.9° |
| H54 | C35 | C36 | H55 | 61.4° | 180.0° |
| H54 | C35 | C36 | H56 | 58.5° | 60.0° |
| H54 | C35 | C36 | H57 | 178.5° | 60.0° |
| H54 | C35 | C37 | H58 | 61.7° | 60.0° |
| H54 | C35 | C37 | H59 | 178.3° | 179.9° |
| H54 | C35 | C37 | H60 | 58.3° | 60.0° |
| H55 | C36 | H56 | H57 | 120.0° | 120.0° |
| H58 | C37 | H59 | H60 | 120.0° | 120.0° |
| C38 | N10 | H61 | C33 | 180.0° | 180.0° |
| N10 | C38 | C39 | C40 | 123.4° | 119.8° |
| N10 | C38 | C39 | H62 | 120.2° | 119.8° |
| N10 | C38 | C40 | H62 | 117.3° | 120.4° |
| N10 | C38 | C39 | O12 | 137.7° | 18.3° |
| N10 | C38 | C40 | O13 | 62.6° | 173.0° |
| N10 | C38 | C40 | H63 | 57.4° | 66.9° |
| N10 | C38 | C40 | H64 | 177.4° | 53.1° |
| N10 | C38 | C39 | N11 | 42.3° | 161.7° |
| H61 | N10 | C38 | C39 | 124.0° | 27.7° |
| H61 | N10 | C38 | C40 | 112.6° | 147.5° |
| H61 | N10 | C38 | H62 | 4.2° | 92.0° |
| C39 | C38 | C40 | H62 | 116.3° | 120.3° |
| C38 | C39 | O12 | N11 | 180.0° | 180.0° |
| C39 | C38 | C40 | O13 | 171.0° | 53.7° |
| C39 | C38 | C40 | H63 | 69.0° | 173.7° |
| C39 | C38 | C40 | H64 | 51.0° | 66.3° |
| C38 | C39 | N11 | C41 | 175.6° | 180.0° |
| C38 | C39 | N11 | H66 | 4.4° | 0.0° |
| C39 | C38 | N10 | C33 | 56.0° | 152.3° |
| C40 | C38 | C39 | O12 | 14.3° | 138.1° |
| C38 | C40 | O13 | H63 | 120.0° | 120.0° |
| C38 | C40 | O13 | H64 | 120.0° | 120.0° |
| C38 | C40 | H63 | H64 | 120.0° | 120.0° |
| C38 | C40 | O13 | H65 | 180.0° | 180.0° |
| C40 | C38 | N10 | C33 | 67.4° | 32.5° |
| C40 | C38 | C39 | N11 | 165.7° | 41.9° |
| H62 | C38 | C39 | O12 | 102.0° | 101.5° |
| H62 | C38 | C40 | O13 | 54.7° | 66.6° |
| H62 | C38 | C40 | H63 | 174.7° | 53.4° |
| H62 | C38 | C40 | H64 | 65.3° | 173.4° |
| H62 | C38 | N10 | C33 | 175.8° | 88.0° |
| H62 | C38 | C39 | N11 | 77.9° | 78.5° |
| O12 | C39 | N11 | C41 | 4.4° | 0.0° |
| O12 | C39 | N11 | H66 | 175.6° | 180.0° |
| O13 | C40 | H63 | H64 | 120.0° | 120.0° |
| H63 | C40 | O13 | H65 | 60.0° | 59.9° |
| H64 | C40 | O13 | H65 | 60.0° | 60.0° |
| C41 | N11 | H66 | C39 | 180.0° | 180.0° |
| N11 | C41 | C42 | H67 | 120.2° | 119.8° |
| N11 | C41 | C42 | H68 | 120.2° | 119.8° |
| N11 | C41 | H67 | H68 | 119.3° | 120.3° |
| N11 | C41 | C42 | O14 | 171.8° | 17.1° |
| N11 | C41 | C42 | N12 | 10.6° | 162.9° |
| H66 | N11 | C41 | C42 | 100.6° | 26.3° |
| H66 | N11 | C41 | H67 | 19.7° | 146.1° |
| H66 | N11 | C41 | H68 | 139.2° | 93.5° |
| C42 | C41 | H67 | H68 | 119.3° | 120.3° |
| C41 | C42 | O14 | N12 | 177.4° | 180.0° |
| C41 | C42 | N12 | C43 | 178.9° | 180.0° |
| C41 | C42 | N12 | H69 | 1.1° | 0.0° |
| C42 | C41 | N11 | C39 | 79.5° | 153.7° |
| H67 | C41 | C42 | O14 | 67.9° | 136.9° |
| H67 | C41 | N11 | C39 | 160.3° | 33.9° |
| H67 | C41 | C42 | N12 | 109.7° | 43.1° |
| H68 | C41 | C42 | O14 | 51.6° | 102.7° |
| H68 | C41 | N11 | C39 | 40.7° | 86.5° |
| H68 | C41 | C42 | N12 | 130.8° | 77.3° |
| O14 | C42 | N12 | C43 | 3.6° | 0.1° |
| O14 | C42 | N12 | H69 | 176.4° | 180.0° |
| C43 | N12 | H69 | C42 | 180.0° | 180.0° |
| N12 | C43 | C44 | C45 | 121.6° | 119.8° |
| N12 | C43 | C44 | H70 | 120.2° | 119.8° |
| N12 | C43 | C45 | H70 | 119.2° | 120.4° |
| N12 | C43 | C44 | O15 | 23.0° | 17.9° |
| N12 | C43 | C45 | C46 | 52.3° | 53.9° |
| N12 | C43 | C45 | H71 | 68.1° | 173.9° |
| N12 | C43 | C45 | H72 | 172.7° | 66.0° |
| N12 | C43 | C44 | N16 | 157.1° | 162.0° |
| H69 | N12 | C43 | C44 | 55.4° | 27.4° |
| H69 | N12 | C43 | C45 | 66.5° | 147.3° |
| H69 | N12 | C43 | H70 | 175.0° | 92.3° |
| C44 | C43 | C45 | H70 | 118.4° | 120.3° |
| C43 | C44 | O15 | N16 | 179.8° | 179.9° |
| C44 | C43 | C45 | C46 | 174.7° | 65.4° |
| C44 | C43 | C45 | H71 | 54.3° | 54.6° |
| C44 | C43 | C45 | H72 | 64.8° | 174.6° |
| C43 | C44 | N16 | C49 | 170.8° | 179.9° |
| C43 | C44 | N16 | H82 | 9.2° | 0.1° |
| C44 | C43 | N12 | C42 | 124.6° | 152.6° |
| C45 | C43 | C44 | O15 | 98.6° | 137.7° |
| C43 | C45 | C46 | H71 | 120.4° | 120.0° |
| C43 | C45 | C46 | H72 | 120.4° | 120.0° |
| C43 | C45 | H71 | H72 | 118.7° | 120.1° |
| C43 | C45 | C46 | C47 | 81.9° | 175.0° |
| C43 | C45 | C46 | H73 | 37.7° | 54.9° |
| C43 | C45 | C46 | H74 | 158.4° | 65.1° |
| C45 | C43 | N12 | C42 | 113.5° | 32.8° |
| C45 | C43 | C44 | N16 | 81.2° | 42.2° |
| H70 | C43 | C44 | O15 | 143.2° | 101.9° |
| H70 | C43 | C45 | C46 | 66.9° | 174.3° |
| H70 | C43 | C45 | H71 | 172.7° | 65.7° |
| H70 | C43 | C45 | H72 | 53.5° | 54.3° |
| H70 | C43 | N12 | C42 | 5.0° | 87.7° |
| H70 | C43 | C44 | N16 | 37.0° | 78.2° |
| O15 | C44 | N16 | C49 | 9.0° | 0.2° |
| O15 | C44 | N16 | H82 | 171.0° | 179.8° |
| C46 | C45 | H71 | H72 | 118.7° | 120.0° |
| C45 | C46 | C47 | H73 | 119.6° | 120.1° |
| C45 | C46 | C47 | H74 | 119.7° | 120.0° |
| C45 | C46 | H73 | H74 | 121.0° | 120.0° |
| C45 | C46 | C47 | N13 | 175.9° | 180.0° |
| C45 | C46 | C47 | H75 | 63.3° | 60.0° |
| C45 | C46 | C47 | H76 | 55.1° | 60.0° |
| H71 | C45 | C46 | C47 | 157.7° | 65.0° |
| H71 | C45 | C46 | H73 | 82.7° | 174.9° |
| H71 | C45 | C46 | H74 | 38.0° | 54.9° |
| H72 | C45 | C46 | C47 | 38.5° | 54.9° |
| H72 | C45 | C46 | H73 | 158.2° | 65.1° |
| H72 | C45 | C46 | H74 | 81.1° | 174.9° |
| C47 | C46 | H73 | H74 | 121.0° | 119.9° |
| C46 | C47 | N13 | H75 | 120.8° | 120.1° |
| C46 | C47 | N13 | H76 | 120.8° | 120.0° |
| C46 | C47 | H75 | H76 | 117.6° | 120.0° |
| C46 | C47 | N13 | C48 | 106.7° | 180.0° |
| C46 | C47 | N13 | H77 | 73.3° | 0.0° |
| H73 | C46 | C47 | N13 | 56.3° | 59.9° |
| H73 | C46 | C47 | H75 | 177.0° | 180.0° |
| H73 | C46 | C47 | H76 | 64.5° | 60.0° |
| H74 | C46 | C47 | N13 | 64.4° | 60.0° |
| H74 | C46 | C47 | H75 | 56.4° | 60.1° |
| H74 | C46 | C47 | H76 | 174.8° | 180.0° |
| N13 | C47 | H75 | H76 | 117.7° | 120.0° |
| C47 | N13 | C48 | H77 | 180.0° | 180.0° |
| C47 | N13 | C48 | N14 | 178.4° | 0.0° |
| C47 | N13 | C48 | N15 | 2.0° | 180.0° |
| H75 | C47 | N13 | C48 | 132.5° | 60.0° |
| H75 | C47 | N13 | H77 | 47.5° | 120.0° |
| H76 | C47 | N13 | C48 | 14.1° | 60.0° |
| H76 | C47 | N13 | H77 | 165.9° | 120.0° |
| N13 | C48 | N14 | N15 | 179.7° | 180.0° |
| N13 | C48 | N14 | H78 | 179.7° | 0.0° |
| N13 | C48 | N14 | H79 | 0.3° | 180.0° |
| N13 | C48 | N15 | H80 | 179.7° | 180.0° |
| N13 | C48 | N15 | H81 | 0.3° | 0.0° |
| H77 | N13 | C48 | N14 | 1.6° | 180.0° |
| H77 | N13 | C48 | N15 | 178.1° | 0.0° |
| C48 | N14 | H78 | H79 | 180.0° | 180.0° |
| N14 | C48 | N15 | H80 | 0.0° | 0.0° |
| N14 | C48 | N15 | H81 | 180.0° | 180.0° |
| N15 | C48 | N14 | H78 | 0.0° | 180.0° |
| N15 | C48 | N14 | H79 | 180.0° | 0.0° |
| C48 | N15 | H80 | H81 | 180.0° | 180.0° |
| C49 | N16 | H82 | C44 | 180.0° | 180.0° |
| N16 | C49 | C50 | C51 | 123.8° | 119.8° |
| N16 | C49 | C50 | H83 | 118.4° | 119.8° |
| N16 | C49 | C51 | H83 | 119.6° | 120.2° |
| N16 | C49 | C50 | O16 | 48.1° | 16.2° |
| N16 | C49 | C51 | C52 | 171.6° | 65.0° |
| N16 | C49 | C51 | H84 | 51.1° | 55.0° |
| N16 | C49 | C51 | H85 | 67.9° | 175.0° |
| N16 | C49 | C50 | N17 | 128.5° | 163.7° |
| H82 | N16 | C49 | C50 | 36.9° | 27.2° |
| H82 | N16 | C49 | C51 | 86.2° | 92.7° |
| H82 | N16 | C49 | H83 | 154.8° | 147.0° |
| C50 | C49 | C51 | H83 | 118.0° | 120.3° |
| C49 | C50 | O16 | N17 | 176.2° | 179.9° |
| C50 | C49 | C51 | C52 | 66.0° | 175.6° |
| C50 | C49 | C51 | H84 | 173.5° | 64.4° |
| C50 | C49 | C51 | H85 | 54.5° | 55.6° |
| C49 | C50 | N17 | C54 | 174.7° | 179.5° |
| C49 | C50 | N17 | H89 | 5.3° | 0.2° |
| C50 | C49 | N16 | C44 | 143.1° | 152.9° |
| C51 | C49 | C50 | O16 | 75.8° | 103.6° |
| C49 | C51 | C52 | H84 | 120.5° | 120.0° |
| C49 | C51 | C52 | H85 | 120.5° | 120.0° |
| C49 | C51 | H84 | H85 | 118.5° | 120.0° |
| C49 | C51 | C52 | C53 | 167.7° | 180.0° |
| C49 | C51 | C52 | H86 | 71.8° | 60.1° |
| C49 | C51 | C52 | H87 | 47.2° | 60.0° |
| C51 | C49 | N16 | C44 | 93.8° | 87.3° |
| C51 | C49 | C50 | N17 | 107.6° | 76.5° |
| H83 | C49 | C50 | O16 | 166.5° | 136.0° |
| H83 | C49 | C51 | C52 | 52.0° | 55.3° |
| H83 | C49 | C51 | H84 | 68.5° | 175.3° |
| H83 | C49 | C51 | H85 | 172.5° | 64.7° |
| H83 | C49 | N16 | C44 | 25.2° | 33.0° |
| H83 | C49 | C50 | N17 | 10.1° | 43.9° |
| O16 | C50 | N17 | C54 | 8.8° | 0.6° |
| O16 | C50 | N17 | H89 | 171.2° | 179.8° |
| C52 | C51 | H84 | H85 | 118.5° | 120.0° |
| C51 | C52 | C53 | H86 | 120.5° | 119.9° |
| C51 | C52 | C53 | H87 | 120.5° | 120.0° |
| C51 | C52 | H86 | H87 | 118.4° | 120.1° |
| C51 | C52 | C53 | O17 | 44.3° | 0.0° |
| C51 | C52 | C53 | O18 | 135.4° | 180.0° |
| H84 | C51 | C52 | C53 | 47.2° | 60.1° |
| H84 | C51 | C52 | H86 | 167.7° | 180.0° |
| H84 | C51 | C52 | H87 | 73.3° | 60.0° |
| H85 | C51 | C52 | C53 | 71.8° | 60.0° |
| H85 | C51 | C52 | H86 | 48.7° | 59.9° |
| H85 | C51 | C52 | H87 | 167.7° | 180.0° |
| C53 | C52 | H86 | H87 | 118.5° | 120.0° |
| C52 | C53 | O17 | O18 | 179.7° | 180.0° |
| C52 | C53 | O18 | H88 | 179.7° | 179.9° |
| H86 | C52 | C53 | O17 | 76.2° | 120.0° |
| H86 | C52 | C53 | O18 | 104.1° | 60.1° |
| H87 | C52 | C53 | O17 | 164.8° | 120.0° |
| H87 | C52 | C53 | O18 | 14.9° | 59.9° |
| O17 | C53 | O18 | H88 | 0.0° | 0.0° |
| C54 | N17 | H89 | C50 | 180.0° | 179.2° |
| N17 | C54 | C55 | C56 | 121.5° | 119.6° |
| N17 | C54 | C55 | H90 | 118.9° | 119.7° |
| N17 | C54 | C56 | H90 | 121.4° | 120.4° |
| N17 | C54 | C55 | O19 | 63.8° | 18.7° |
| N17 | C54 | C56 | C57 | 47.6° | 66.1° |
| N17 | C54 | C56 | H91 | 73.6° | 173.8° |
| N17 | C54 | C56 | H92 | 168.8° | 53.9° |
| N17 | C54 | C55 | N18 | 117.1° | 161.3° |
| H89 | N17 | C54 | C55 | 95.1° | 29.6° |
| H89 | N17 | C54 | C56 | 25.7° | 149.2° |
| H89 | N17 | C54 | H90 | 146.6° | 90.3° |
| C55 | C54 | C56 | H90 | 119.7° | 120.7° |
| C54 | C55 | O19 | N18 | 179.0° | 180.0° |
| C55 | C54 | C56 | C57 | 166.5° | 52.7° |
| C55 | C54 | C56 | H91 | 45.3° | 67.4° |
| C55 | C54 | C56 | H92 | 72.3° | 172.7° |
| C54 | C55 | N18 | C60 | 176.0° | 179.7° |
| C54 | C55 | N18 | H100 | 4.0° | 0.3° |
| C55 | C54 | N17 | C50 | 84.9° | 151.2° |
| C56 | C54 | C55 | O19 | 57.7° | 138.3° |
| C54 | C56 | C57 | H91 | 121.2° | 120.1° |
| C54 | C56 | C57 | H92 | 121.2° | 120.0° |
| C54 | C56 | H91 | H92 | 116.2° | 119.9° |
| C54 | C56 | C57 | C58 | 170.9° | 171.8° |
| C54 | C56 | C57 | C59 | 49.5° | 68.2° |
| C54 | C56 | C57 | H93 | 70.1° | 51.7° |
| C56 | C54 | N17 | C50 | 154.3° | 31.6° |
| C56 | C54 | C55 | N18 | 121.3° | 41.7° |
| H90 | C54 | C55 | O19 | 177.3° | 101.1° |
| H90 | C54 | C56 | C57 | 73.8° | 173.5° |
| H90 | C54 | C56 | H91 | 165.0° | 53.4° |
| H90 | C54 | C56 | H92 | 47.4° | 66.5° |
| H90 | C54 | N17 | C50 | 33.4° | 88.9° |
| H90 | C54 | C55 | N18 | 1.7° | 79.0° |
| O19 | C55 | N18 | C60 | 5.0° | 0.3° |
| O19 | C55 | N18 | H100 | 175.0° | 179.7° |
| C57 | C56 | H91 | H92 | 116.2° | 120.0° |
| C56 | C57 | C58 | C59 | 121.4° | 120.0° |
| C56 | C57 | C58 | H93 | 118.9° | 120.0° |
| C56 | C57 | C59 | H93 | 119.6° | 119.9° |
| C56 | C57 | C58 | H94 | 180.0° | 60.0° |
| C56 | C57 | C58 | H95 | 60.0° | 180.0° |
| C56 | C57 | C58 | H96 | 60.0° | 60.0° |
| C56 | C57 | C59 | H97 | 180.0° | 63.3° |
| C56 | C57 | C59 | H98 | 60.0° | 176.7° |
| C56 | C57 | C59 | H99 | 60.0° | 56.7° |
| H91 | C56 | C57 | C58 | 67.9° | 51.7° |
| H91 | C56 | C57 | C59 | 170.7° | 171.7° |
| H91 | C56 | C57 | H93 | 51.1° | 68.3° |
| H92 | C56 | C57 | C58 | 49.7° | 68.2° |
| H92 | C56 | C57 | C59 | 71.7° | 51.8° |
| H92 | C56 | C57 | H93 | 168.7° | 171.7° |
| C58 | C57 | C59 | H93 | 119.8° | 120.0° |
| C57 | C58 | H94 | H95 | 120.0° | 120.0° |
| C57 | C58 | H94 | H96 | 120.0° | 120.0° |
| C57 | C58 | H95 | H96 | 120.0° | 120.0° |
| C58 | C57 | C59 | H97 | 59.4° | 176.6° |
| C58 | C57 | C59 | H98 | 60.6° | 56.6° |
| C58 | C57 | C59 | H99 | 179.4° | 63.3° |
| C59 | C57 | C58 | H94 | 58.6° | 60.0° |
| C59 | C57 | C58 | H95 | 178.6° | 60.0° |
| C59 | C57 | C58 | H96 | 61.4° | 180.0° |
| C57 | C59 | H97 | H98 | 120.0° | 120.0° |
| C57 | C59 | H97 | H99 | 120.0° | 120.0° |
| C57 | C59 | H98 | H99 | 120.0° | 120.0° |
| H93 | C57 | C58 | H94 | 61.1° | 180.0° |
| H93 | C57 | C58 | H95 | 58.9° | 60.0° |
| H93 | C57 | C58 | H96 | 178.9° | 60.0° |
| H93 | C57 | C59 | H97 | 60.4° | 56.6° |
| H93 | C57 | C59 | H98 | 179.6° | 63.4° |
| H93 | C57 | C59 | H99 | 59.6° | 176.6° |
| H94 | C58 | H95 | H96 | 120.0° | 120.0° |
| H97 | C59 | H98 | H99 | 120.0° | 120.0° |
| C60 | N18 | H100 | C55 | 180.0° | 180.0° |
| N18 | C60 | C61 | C62 | 123.4° | 119.8° |
| N18 | C60 | C61 | H101 | 119.3° | 119.9° |
| N18 | C60 | C62 | H101 | 119.6° | 120.3° |
| N18 | C60 | C61 | O20 | 165.1° | 20.5° |
| N18 | C60 | C62 | O21 | 70.2° | 65.0° |
| N18 | C60 | C62 | C63 | 51.3° | 55.0° |
| N18 | C60 | C62 | H102 | 169.8° | 175.0° |
| N18 | C60 | C61 | N1 | 5.2° | 159.5° |
| H100 | N18 | C60 | C61 | 67.8° | 18.3° |
| H100 | N18 | C60 | C62 | 54.5° | 101.5° |
| H100 | N18 | C60 | H101 | 173.4° | 138.2° |
| C61 | C60 | C62 | H101 | 117.5° | 120.2° |
| C60 | C61 | O20 | N1 | 159.9° | 180.0° |
| C61 | C60 | C62 | O21 | 52.6° | 54.5° |
| C61 | C60 | C62 | C63 | 174.2° | 174.5° |
| C61 | C60 | C62 | H102 | 67.3° | 65.6° |
| C61 | C60 | N18 | C55 | 112.1° | 161.7° |
| C62 | C60 | C61 | O20 | 41.8° | 99.4° |
| C60 | C62 | O21 | C63 | 121.9° | 120.0° |
| C60 | C62 | O21 | H102 | 119.0° | 120.0° |
| C60 | C62 | C63 | H102 | 118.5° | 120.0° |
| C60 | C62 | O21 | H103 | 180.0° | 60.0° |
| C60 | C62 | C63 | H104 | 180.0° | 60.0° |
| C60 | C62 | C63 | H105 | 60.0° | 180.0° |
| C60 | C62 | C63 | H106 | 60.0° | 60.0° |
| C62 | C60 | C61 | N1 | 118.2° | 80.7° |
| C62 | C60 | N18 | C55 | 125.5° | 78.5° |
| H101 | C60 | C61 | O20 | 75.6° | 140.4° |
| H101 | C60 | C62 | O21 | 170.2° | 174.7° |
| H101 | C60 | C62 | C63 | 68.3° | 65.3° |
| H101 | C60 | C62 | H102 | 50.2° | 54.7° |
| H101 | C60 | C61 | N1 | 124.4° | 39.6° |
| H101 | C60 | N18 | C55 | 6.6° | 41.8° |
| O21 | C62 | C63 | H102 | 119.8° | 120.0° |
| O21 | C62 | C63 | H104 | 58.3° | 60.0° |
| O21 | C62 | C63 | H105 | 178.3° | 60.0° |
| O21 | C62 | C63 | H106 | 61.7° | 180.0° |
| C63 | C62 | O21 | H103 | 58.1° | 180.0° |
| C62 | C63 | H104 | H105 | 120.0° | 120.1° |
| C62 | C63 | H104 | H106 | 120.0° | 120.0° |
| C62 | C63 | H105 | H106 | 120.0° | 120.0° |
| H102 | C62 | O21 | H103 | 61.0° | 60.0° |
| H102 | C62 | C63 | H104 | 61.5° | 180.0° |
| H102 | C62 | C63 | H105 | 58.5° | 60.0° |
| H102 | C62 | C63 | H106 | 178.5° | 60.0° |
| H104 | C63 | H105 | H106 | 120.0° | 120.0° |
