PRD_001226
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 | 1.24Å | |
| C3 | C4 | sing | 1.51Å | 1.54Å | |
| C3 | O3 | doub | 1.22Å | 1.24Å | |
| C4 | N2 | sing | 1.47Å | 1.45Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C5 | C6 | sing | 1.50Å | 1.52Å | |
| O2 | C6 | doub | 1.22Å | 1.20Å | |
| C6 | N3 | sing | 1.35Å | 1.39Å | |
| N3 | C7 | sing | 1.47Å | 1.47Å | |
| N3 | C8 | sing | 1.46Å | 1.47Å | |
| C7 | C11 | sing | 1.53Å | 1.54Å | |
| S2 | C12 | sing | 1.81Å | 1.83Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| S1 | C10 | sing | 1.81Å | 1.83Å | |
| N2 | H5 | sing | 0.97Å | 1.00Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å | |
| C12 | H19 | sing | 1.09Å | 1.10Å | |
| C12 | H20 | sing | 1.09Å | 1.10Å | |
| N4 | C13 | sing | 1.46Å | 1.45Å | |
| N4 | H21 | sing | 0.97Å | 1.00Å | |
| C13 | C14 | sing | 1.51Å | 1.52Å | |
| C13 | C15 | sing | 1.53Å | 1.53Å | |
| C13 | H22 | sing | 1.09Å | 1.10Å | |
| C14 | O4 | doub | 1.22Å | 1.23Å | |
| C15 | H23 | sing | 1.09Å | 1.10Å | |
| C15 | H24 | sing | 1.09Å | 1.10Å | |
| C15 | H25 | sing | 1.09Å | 1.10Å | |
| N5 | C16 | sing | 1.46Å | 1.47Å | |
| N5 | H26 | sing | 0.97Å | 1.00Å | |
| C16 | C17 | sing | 1.51Å | 1.53Å | |
| C16 | C18 | sing | 1.53Å | 1.53Å | |
| C16 | H27 | sing | 1.09Å | 1.10Å | |
| C17 | O5 | doub | 1.21Å | 1.24Å | |
| C18 | C19 | sing | 1.53Å | 1.54Å | |
| C18 | H28 | sing | 1.09Å | 1.10Å | |
| C18 | H29 | sing | 1.09Å | 1.10Å | |
| C19 | C20 | sing | 1.53Å | 1.52Å | |
| C19 | C21 | sing | 1.53Å | 1.52Å | |
| C19 | H30 | sing | 1.09Å | 1.10Å | |
| C20 | H31 | sing | 1.09Å | 1.10Å | |
| C20 | H32 | sing | 1.09Å | 1.10Å | |
| C20 | H33 | sing | 1.09Å | 1.10Å | |
| C21 | H34 | sing | 1.09Å | 1.10Å | |
| C21 | H35 | sing | 1.09Å | 1.10Å | |
| C21 | H36 | sing | 1.09Å | 1.10Å | |
| N6 | C22 | sing | 1.52Å | 1.46Å | |
| N6 | H37 | sing | 0.97Å | 1.00Å | |
| C22 | C23 | sing | 1.51Å | 1.51Å | |
| C22 | H38 | sing | 1.09Å | 1.10Å | |
| C22 | H39 | sing | 1.09Å | 1.10Å | |
| C23 | O6 | doub | 1.21Å | 1.24Å | |
| N7 | C24 | sing | 1.46Å | 1.45Å | |
| N7 | H40 | sing | 0.97Å | 1.00Å | |
| C24 | C25 | sing | 1.51Å | 1.53Å | |
| C24 | C26 | sing | 1.53Å | 1.52Å | |
| C24 | H41 | sing | 1.09Å | 1.10Å | |
| C25 | O7 | doub | 1.21Å | 1.22Å | |
| C26 | C27 | sing | 1.53Å | 1.53Å | |
| C26 | H42 | sing | 1.09Å | 1.10Å | |
| C26 | H43 | sing | 1.09Å | 1.10Å | |
| C27 | C28 | sing | 1.53Å | 1.52Å | |
| C27 | H44 | sing | 1.09Å | 1.10Å | |
| C27 | H45 | sing | 1.09Å | 1.10Å | |
| C28 | N8 | sing | 1.46Å | 1.46Å | |
| C28 | H46 | sing | 1.09Å | 1.10Å | |
| C28 | H47 | sing | 1.09Å | 1.10Å | |
| N8 | C29 | sing | 1.37Å | 1.33Å | |
| N8 | H48 | sing | 0.97Å | 1.00Å | |
| C29 | N9 | sing | 1.33Å | 1.33Å | |
| C29 | N10 | doub | 1.33Å | 1.32Å | |
| N9 | H49 | sing | 0.97Å | 1.00Å | |
| N9 | H50 | sing | 0.97Å | 1.00Å | |
| N10 | H51 | sing | 0.97Å | 1.00Å | |
| N10 | H52 | sing | 0.97Å | 1.00Å | |
| N11 | C30 | sing | 1.46Å | 1.46Å | |
| N11 | H53 | sing | 0.97Å | 1.00Å | |
| C30 | C31 | sing | 1.51Å | 1.51Å | |
| C30 | H54 | sing | 1.09Å | 1.10Å | |
| C30 | H55 | sing | 1.09Å | 1.10Å | |
| C31 | O8 | doub | 1.21Å | 1.24Å | |
| N12 | C32 | sing | 1.46Å | 1.45Å | |
| N12 | H56 | sing | 0.98Å | 1.00Å | |
| C32 | C33 | sing | 1.50Å | 1.53Å | |
| C32 | C34 | sing | 1.53Å | 1.53Å | |
| C32 | H57 | sing | 1.11Å | 1.10Å | |
| C33 | O9 | doub | 1.21Å | 1.23Å | |
| C34 | S3 | sing | 1.81Å | 1.82Å | |
| C34 | H58 | sing | 1.09Å | 1.10Å | |
| C34 | H59 | sing | 1.09Å | 1.10Å | |
| N13 | C35 | sing | 1.46Å | 1.47Å | |
| N13 | H60 | sing | 0.97Å | 1.00Å | |
| C35 | C36 | sing | 1.51Å | 1.52Å | |
| C35 | C37 | sing | 1.53Å | 1.54Å | |
| C35 | H61 | sing | 1.09Å | 1.10Å | |
| C36 | O10 | doub | 1.21Å | 1.23Å | |
| C37 | C38 | sing | 1.53Å | 1.52Å | |
| C37 | H62 | sing | 1.09Å | 1.10Å | |
| C37 | H63 | sing | 1.09Å | 1.10Å | |
| C38 | C39 | sing | 1.51Å | 1.51Å | |
| C38 | H64 | sing | 1.09Å | 1.10Å | |
| C38 | H65 | sing | 1.09Å | 1.10Å | |
| C39 | O11 | doub | 1.21Å | 1.25Å | |
| C39 | O12 | sing | 1.34Å | 1.25Å | |
| O12 | H66 | sing | 0.97Å | 0.95Å | |
| N14 | C40 | sing | 1.46Å | 1.46Å | |
| N14 | H67 | sing | 0.97Å | 1.00Å | |
| C40 | C41 | sing | 1.51Å | 1.54Å | |
| C40 | C42 | sing | 1.53Å | 1.54Å | |
| C40 | H68 | sing | 1.09Å | 1.10Å | |
| C41 | O13 | doub | 1.21Å | 1.23Å | |
| C42 | C43 | sing | 1.51Å | 1.52Å | |
| C42 | H69 | sing | 1.09Å | 1.10Å | |
| C42 | H70 | sing | 1.09Å | 1.10Å | |
| C43 | O14 | doub | 1.21Å | 1.24Å | |
| C43 | N15 | sing | 1.35Å | 1.34Å | |
| N15 | H71 | sing | 0.97Å | 1.00Å | |
| N15 | H72 | sing | 0.97Å | 1.00Å | |
| N16 | C44 | sing | 1.47Å | 1.46Å | |
| N16 | H73 | sing | 0.97Å | 1.00Å | |
| C44 | C45 | sing | 1.51Å | 1.52Å | |
| C44 | C46 | sing | 1.53Å | 1.53Å | |
| C44 | H74 | sing | 1.09Å | 1.10Å | |
| C45 | O15 | doub | 1.22Å | 1.23Å | |
| C46 | C47 | sing | 1.51Å | 1.50Å | |
| C46 | H75 | sing | 1.09Å | 1.10Å | |
| C46 | H76 | sing | 1.09Å | 1.10Å | |
| C47 | N17 | sing | 1.34Å | 1.38Å | Aromatic |
| C47 | C48 | doub | 1.35Å | 1.36Å | Aromatic |
| N17 | C49 | doub | 1.31Å | 1.32Å | Aromatic |
| N17 | H77 | sing | 0.97Å | 1.00Å | |
| C48 | N18 | sing | 1.37Å | 1.37Å | Aromatic |
| C48 | H78 | sing | 1.08Å | 1.08Å | |
| C49 | N18 | sing | 1.35Å | 1.32Å | Aromatic |
| C49 | H79 | sing | 1.08Å | 1.08Å | |
| N18 | H80 | sing | 0.97Å | 1.00Å | |
| N19 | C50 | sing | 1.53Å | 1.46Å | |
| N19 | H81 | sing | 0.97Å | 1.00Å | |
| C50 | C51 | sing | 1.51Å | 1.52Å | |
| C50 | C52 | sing | 1.53Å | 1.53Å | |
| C50 | H82 | sing | 1.09Å | 1.10Å | |
| C51 | O16 | doub | 1.21Å | 1.23Å | |
| C52 | C53 | sing | 1.53Å | 1.51Å | |
| C52 | H83 | sing | 1.09Å | 1.10Å | |
| C52 | H84 | sing | 1.09Å | 1.10Å | |
| C53 | C54 | sing | 1.53Å | 1.52Å | |
| C53 | H85 | sing | 1.09Å | 1.10Å | |
| C53 | H86 | sing | 1.09Å | 1.10Å | |
| C54 | N20 | sing | 1.46Å | 1.47Å | |
| C54 | H87 | sing | 1.09Å | 1.10Å | |
| C54 | H88 | sing | 1.09Å | 1.10Å | |
| N20 | C55 | sing | 1.37Å | 1.33Å | |
| N20 | H89 | sing | 0.97Å | 1.00Å | |
| C55 | N21 | sing | 1.33Å | 1.33Å | |
| C55 | N22 | doub | 1.33Å | 1.33Å | |
| N21 | H90 | sing | 0.97Å | 1.00Å | |
| N21 | H91 | sing | 0.97Å | 1.00Å | |
| N22 | H92 | sing | 0.97Å | 1.00Å | |
| N22 | H93 | sing | 0.97Å | 1.00Å | |
| N23 | C56 | sing | 1.46Å | 1.46Å | |
| N23 | H94 | sing | 0.97Å | 1.00Å | |
| C56 | C57 | sing | 1.51Å | 1.53Å | |
| C56 | C58 | sing | 1.53Å | 1.53Å | |
| C56 | H95 | sing | 1.09Å | 1.10Å | |
| C57 | O17 | doub | 1.21Å | 1.23Å | |
| C58 | S4 | sing | 1.81Å | 1.81Å | |
| C58 | H96 | sing | 1.09Å | 1.10Å | |
| C58 | H97 | sing | 1.09Å | 1.10Å | |
| N24 | C59 | sing | 1.46Å | 1.48Å | |
| N24 | H98 | sing | 0.97Å | 1.00Å | |
| C59 | C60 | sing | 1.51Å | 1.53Å | |
| C59 | C61 | sing | 1.53Å | 1.54Å | |
| C59 | H99 | sing | 1.09Å | 1.10Å | |
| C60 | O18 | doub | 1.21Å | 1.23Å | |
| C61 | C62 | sing | 1.53Å | 1.54Å | |
| C61 | H100 | sing | 1.09Å | 1.10Å | |
| C61 | H101 | sing | 1.09Å | 1.10Å | |
| C62 | C63 | sing | 1.53Å | 1.53Å | |
| C62 | C64 | sing | 1.53Å | 1.52Å | |
| C62 | H102 | sing | 1.09Å | 1.10Å | |
| C63 | H103 | sing | 1.09Å | 1.10Å | |
| C63 | H104 | sing | 1.09Å | 1.10Å | |
| C63 | H105 | sing | 1.09Å | 1.10Å | |
| C64 | H106 | sing | 1.09Å | 1.10Å | |
| C64 | H107 | sing | 1.09Å | 1.10Å | |
| C64 | H108 | sing | 1.09Å | 1.10Å | |
| N25 | H109 | sing | 0.97Å | 1.00Å | |
| N25 | H110 | sing | 0.97Å | 1.00Å | |
| C2 | N2 | sing | 1.35Å | 1.32Å | |
| C3 | N4 | sing | 1.35Å | 1.33Å | |
| S1 | S3 | sing | 2.05Å | 2.04Å | |
| S2 | S4 | sing | 2.05Å | 2.06Å | |
| C14 | N5 | sing | 1.35Å | 1.33Å | |
| C17 | N6 | sing | 1.41Å | 1.33Å | |
| C23 | N7 | sing | 1.35Å | 1.33Å | |
| C25 | N11 | sing | 1.35Å | 1.32Å | |
| C31 | N12 | sing | 1.34Å | 1.33Å | |
| C33 | N13 | sing | 1.35Å | 1.34Å | |
| C36 | N14 | sing | 1.35Å | 1.33Å | |
| C41 | N16 | sing | 1.34Å | 1.33Å | |
| C45 | N19 | sing | 1.41Å | 1.33Å | |
| C51 | N23 | sing | 1.35Å | 1.32Å | |
| C57 | N24 | sing | 1.35Å | 1.34Å | |
| C60 | N25 | sing | 1.35Å | 1.36Å |
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 | 111.4° | 109.5° |
| N1 | C1 | H3 | 109.0° | 109.4° |
| N1 | C1 | H4 | 109.0° | 109.4° |
| H1 | N1 | H2 | 109.4° | 111.0° |
| C2 | C1 | H3 | 109.0° | 109.5° |
| C2 | C1 | H4 | 109.0° | 109.5° |
| C1 | C2 | O1 | 120.9° | 120.0° |
| C1 | C2 | N2 | 117.0° | 120.0° |
| H3 | C1 | H4 | 109.5° | 109.5° |
| O1 | C2 | N2 | 122.2° | 120.0° |
| C4 | C3 | O3 | 122.1° | 119.5° |
| C3 | C4 | N2 | 111.2° | 109.3° |
| C3 | C4 | C5 | 115.6° | 109.5° |
| C3 | C4 | H6 | 105.2° | 109.6° |
| C4 | C3 | N4 | 114.1° | 120.2° |
| O3 | C3 | N4 | 123.8° | 120.3° |
| N2 | C4 | C5 | 112.6° | 109.1° |
| C4 | N2 | H5 | 120.9° | 120.0° |
| N2 | C4 | H6 | 106.1° | 109.7° |
| C4 | N2 | C2 | 118.1° | 120.0° |
| C4 | C5 | C6 | 114.2° | 109.5° |
| C5 | C4 | H6 | 105.3° | 109.6° |
| C4 | C5 | H7 | 108.3° | 108.9° |
| C4 | C5 | H8 | 108.3° | 109.4° |
| C5 | C6 | O2 | 112.4° | 119.6° |
| C5 | C6 | N3 | 126.3° | 121.2° |
| C6 | C5 | H7 | 108.3° | 109.8° |
| C6 | C5 | H8 | 108.3° | 109.6° |
| O2 | C6 | N3 | 121.2° | 119.2° |
| C6 | N3 | C7 | 122.8° | 119.6° |
| C6 | N3 | C8 | 123.5° | 120.9° |
| C7 | N3 | C8 | 113.6° | 119.5° |
| N3 | C7 | C11 | 117.6° | 109.4° |
| N3 | C7 | H9 | 107.4° | 109.3° |
| N3 | C7 | H10 | 107.4° | 109.7° |
| N3 | C8 | C9 | 111.6° | 109.4° |
| N3 | C8 | H11 | 109.0° | 110.1° |
| N3 | C8 | H12 | 108.9° | 109.7° |
| C7 | C11 | C12 | 109.1° | 109.5° |
| C11 | C7 | H9 | 107.4° | 109.3° |
| C11 | C7 | H10 | 107.4° | 109.8° |
| C7 | C11 | H17 | 109.6° | 109.4° |
| C7 | C11 | H18 | 109.6° | 109.4° |
| S2 | C12 | C11 | 115.9° | 109.5° |
| S2 | C12 | H19 | 107.8° | 109.6° |
| S2 | C12 | H20 | 107.8° | 109.4° |
| C12 | S2 | S4 | 107.0° | 103.0° |
| C12 | C11 | H17 | 109.6° | 109.5° |
| C12 | C11 | H18 | 109.6° | 109.5° |
| C11 | C12 | H19 | 107.9° | 109.5° |
| C11 | C12 | H20 | 107.9° | 109.4° |
| C8 | C9 | C10 | 111.1° | 108.6° |
| C9 | C8 | H11 | 108.9° | 109.1° |
| C9 | C8 | H12 | 108.9° | 109.4° |
| C8 | C9 | H13 | 109.0° | 109.5° |
| C8 | C9 | H14 | 109.1° | 109.7° |
| C9 | C10 | S1 | 116.2° | 109.9° |
| C10 | C9 | H13 | 109.1° | 109.6° |
| C10 | C9 | H14 | 109.0° | 109.8° |
| C9 | C10 | H15 | 107.8° | 109.0° |
| C9 | C10 | H16 | 107.8° | 109.5° |
| S1 | C10 | H15 | 107.8° | 109.5° |
| S1 | C10 | H16 | 107.8° | 109.5° |
| C10 | S1 | S3 | 104.8° | 103.0° |
| H5 | N2 | C2 | 120.9° | 120.0° |
| H7 | C5 | H8 | 109.5° | 109.5° |
| H9 | C7 | H10 | 109.5° | 109.4° |
| H11 | C8 | H12 | 109.4° | 109.1° |
| H13 | C9 | H14 | 109.5° | 109.6° |
| H15 | C10 | H16 | 109.5° | 109.4° |
| H17 | C11 | H18 | 109.4° | 109.5° |
| H19 | C12 | H20 | 109.5° | 109.5° |
| C13 | N4 | H21 | 118.6° | 119.4° |
| N4 | C13 | C14 | 108.9° | 109.6° |
| N4 | C13 | C15 | 109.5° | 109.3° |
| N4 | C13 | H22 | 109.9° | 109.8° |
| C13 | N4 | C3 | 122.8° | 120.6° |
| H21 | N4 | C3 | 118.6° | 120.0° |
| C14 | C13 | C15 | 110.7° | 109.2° |
| C14 | C13 | H22 | 109.0° | 109.4° |
| C13 | C14 | O4 | 120.3° | 119.9° |
| C13 | C14 | N5 | 116.5° | 120.3° |
| C15 | C13 | H22 | 108.9° | 109.5° |
| C13 | C15 | H23 | 109.5° | 109.4° |
| C13 | C15 | H24 | 109.5° | 109.5° |
| C13 | C15 | H25 | 109.5° | 109.5° |
| O4 | C14 | N5 | 123.3° | 119.9° |
| H23 | C15 | H24 | 109.4° | 109.4° |
| H23 | C15 | H25 | 109.5° | 109.5° |
| H24 | C15 | H25 | 109.5° | 109.5° |
| C16 | N5 | H26 | 119.0° | 119.4° |
| N5 | C16 | C17 | 113.9° | 109.1° |
| N5 | C16 | C18 | 109.6° | 109.7° |
| N5 | C16 | H27 | 107.7° | 110.0° |
| C16 | N5 | C14 | 122.0° | 120.3° |
| H26 | N5 | C14 | 119.0° | 120.4° |
| C17 | C16 | C18 | 111.6° | 109.4° |
| C17 | C16 | H27 | 106.9° | 109.4° |
| C16 | C17 | O5 | 120.3° | 121.6° |
| C16 | C17 | N6 | 116.6° | 115.8° |
| C18 | C16 | H27 | 106.9° | 109.3° |
| C16 | C18 | C19 | 111.9° | 109.4° |
| C16 | C18 | H28 | 108.9° | 109.5° |
| C16 | C18 | H29 | 108.9° | 109.5° |
| O5 | C17 | N6 | 123.1° | 122.6° |
| C19 | C18 | H28 | 108.9° | 109.5° |
| C19 | C18 | H29 | 108.8° | 109.5° |
| C18 | C19 | C20 | 111.5° | 109.5° |
| C18 | C19 | C21 | 111.5° | 109.5° |
| C18 | C19 | H30 | 107.5° | 109.5° |
| H28 | C18 | H29 | 109.4° | 109.5° |
| C20 | C19 | C21 | 110.6° | 109.4° |
| C20 | C19 | H30 | 107.8° | 109.5° |
| C19 | C20 | H31 | 109.5° | 109.5° |
| C19 | C20 | H32 | 109.5° | 109.5° |
| C19 | C20 | H33 | 109.4° | 109.5° |
| C21 | C19 | H30 | 107.7° | 109.5° |
| C19 | C21 | H34 | 109.5° | 109.5° |
| C19 | C21 | H35 | 109.5° | 109.5° |
| C19 | C21 | H36 | 109.5° | 109.5° |
| H31 | C20 | H32 | 109.4° | 109.5° |
| H31 | C20 | H33 | 109.5° | 109.4° |
| H32 | C20 | H33 | 109.5° | 109.4° |
| H34 | C21 | H35 | 109.5° | 109.5° |
| H34 | C21 | H36 | 109.5° | 109.5° |
| H35 | C21 | H36 | 109.5° | 109.4° |
| C22 | N6 | H37 | 119.1° | 127.6° |
| N6 | C22 | C23 | 113.8° | 106.4° |
| N6 | C22 | H38 | 108.4° | 111.1° |
| N6 | C22 | H39 | 108.4° | 109.7° |
| C22 | N6 | C17 | 121.9° | 105.2° |
| H37 | N6 | C17 | 119.1° | 127.2° |
| C23 | C22 | H38 | 108.4° | 110.5° |
| C23 | C22 | H39 | 108.4° | 109.4° |
| C22 | C23 | O6 | 121.6° | 120.0° |
| C22 | C23 | N7 | 114.6° | 119.4° |
| H38 | C22 | H39 | 109.4° | 109.8° |
| O6 | C23 | N7 | 123.8° | 120.5° |
| C24 | N7 | H40 | 119.0° | 120.2° |
| N7 | C24 | C25 | 108.5° | 109.7° |
| N7 | C24 | C26 | 110.1° | 109.9° |
| N7 | C24 | H41 | 109.6° | 109.3° |
| C24 | N7 | C23 | 122.1° | 120.3° |
| H40 | N7 | C23 | 118.9° | 119.5° |
| C25 | C24 | C26 | 111.4° | 109.4° |
| C25 | C24 | H41 | 108.5° | 108.7° |
| C24 | C25 | O7 | 121.1° | 120.1° |
| C24 | C25 | N11 | 115.8° | 119.7° |
| C26 | C24 | H41 | 108.6° | 109.8° |
| C24 | C26 | C27 | 113.5° | 109.4° |
| C24 | C26 | H42 | 108.5° | 109.5° |
| C24 | C26 | H43 | 108.4° | 109.5° |
| O7 | C25 | N11 | 123.1° | 120.3° |
| C27 | C26 | H42 | 108.5° | 109.4° |
| C27 | C26 | H43 | 108.5° | 109.5° |
| C26 | C27 | C28 | 110.4° | 109.5° |
| C26 | C27 | H44 | 109.3° | 109.5° |
| C26 | C27 | H45 | 109.3° | 109.5° |
| H42 | C26 | H43 | 109.5° | 109.5° |
| C28 | C27 | H44 | 109.2° | 109.5° |
| C28 | C27 | H45 | 109.2° | 109.4° |
| C27 | C28 | N8 | 111.9° | 109.5° |
| C27 | C28 | H46 | 108.9° | 109.5° |
| C27 | C28 | H47 | 108.9° | 109.4° |
| H44 | C27 | H45 | 109.5° | 109.5° |
| N8 | C28 | H46 | 108.9° | 109.5° |
| N8 | C28 | H47 | 108.9° | 109.5° |
| C28 | N8 | C29 | 124.1° | 120.1° |
| C28 | N8 | H48 | 117.9° | 120.0° |
| H46 | C28 | H47 | 109.5° | 109.4° |
| C29 | N8 | H48 | 117.9° | 120.0° |
| N8 | C29 | N9 | 120.6° | 119.9° |
| N8 | C29 | N10 | 119.6° | 120.0° |
| N9 | C29 | N10 | 119.8° | 120.0° |
| C29 | N9 | H49 | 120.0° | 120.0° |
| C29 | N9 | H50 | 120.0° | 120.0° |
| C29 | N10 | H51 | 120.0° | 120.0° |
| C29 | N10 | H52 | 120.0° | 120.0° |
| H49 | N9 | H50 | 120.0° | 120.0° |
| H51 | N10 | H52 | 120.0° | 120.0° |
| C30 | N11 | H53 | 118.6° | 119.8° |
| N11 | C30 | C31 | 112.7° | 109.2° |
| N11 | C30 | H54 | 108.6° | 109.5° |
| N11 | C30 | H55 | 108.6° | 110.4° |
| C30 | N11 | C25 | 122.8° | 120.5° |
| H53 | N11 | C25 | 118.6° | 119.7° |
| C31 | C30 | H54 | 108.6° | 108.7° |
| C31 | C30 | H55 | 108.7° | 109.5° |
| C30 | C31 | O8 | 120.6° | 119.4° |
| C30 | C31 | N12 | 116.3° | 119.0° |
| H54 | C30 | H55 | 109.5° | 109.6° |
| O8 | C31 | N12 | 123.1° | 121.7° |
| C32 | N12 | H56 | 119.0° | 118.6° |
| N12 | C32 | C33 | 114.3° | 111.3° |
| N12 | C32 | C34 | 108.1° | 111.6° |
| N12 | C32 | H57 | 108.4° | 107.8° |
| C32 | N12 | C31 | 122.1° | 123.7° |
| H56 | N12 | C31 | 119.0° | 117.7° |
| C33 | C32 | C34 | 111.0° | 110.8° |
| C33 | C32 | H57 | 107.3° | 107.4° |
| C32 | C33 | O9 | 119.7° | 120.8° |
| C32 | C33 | N13 | 117.5° | 119.8° |
| C34 | C32 | H57 | 107.4° | 107.7° |
| C32 | C34 | S3 | 112.1° | 110.8° |
| C32 | C34 | H58 | 108.8° | 110.0° |
| C32 | C34 | H59 | 108.8° | 109.1° |
| O9 | C33 | N13 | 122.7° | 119.4° |
| S3 | C34 | H58 | 108.8° | 109.3° |
| S3 | C34 | H59 | 108.8° | 108.9° |
| C34 | S3 | S1 | 104.0° | 102.9° |
| H58 | C34 | H59 | 109.5° | 108.7° |
| C35 | N13 | H60 | 118.8° | 119.9° |
| N13 | C35 | C36 | 109.9° | 109.2° |
| N13 | C35 | C37 | 111.9° | 109.8° |
| N13 | C35 | H61 | 109.7° | 109.7° |
| C35 | N13 | C33 | 122.4° | 120.0° |
| H60 | N13 | C33 | 118.8° | 120.1° |
| C36 | C35 | C37 | 107.4° | 109.2° |
| C36 | C35 | H61 | 109.0° | 109.3° |
| C35 | C36 | O10 | 119.9° | 120.2° |
| C35 | C36 | N14 | 116.4° | 119.3° |
| C37 | C35 | H61 | 108.8° | 109.6° |
| C35 | C37 | C38 | 114.6° | 109.5° |
| C35 | C37 | H62 | 108.2° | 109.5° |
| C35 | C37 | H63 | 108.2° | 109.5° |
| O10 | C36 | N14 | 123.7° | 120.6° |
| C38 | C37 | H62 | 108.2° | 109.5° |
| C38 | C37 | H63 | 108.2° | 109.5° |
| C37 | C38 | C39 | 112.9° | 109.5° |
| C37 | C38 | H64 | 108.6° | 109.5° |
| C37 | C38 | H65 | 108.6° | 109.5° |
| H62 | C37 | H63 | 109.5° | 109.4° |
| C39 | C38 | H64 | 108.6° | 109.5° |
| C39 | C38 | H65 | 108.6° | 109.5° |
| C38 | C39 | O11 | 119.5° | 120.0° |
| C38 | C39 | O12 | 117.3° | 120.0° |
| H64 | C38 | H65 | 109.4° | 109.4° |
| O11 | C39 | O12 | 123.2° | 120.0° |
| C39 | O12 | H66 | 109.5° | 117.0° |
| C40 | N14 | H67 | 119.0° | 120.0° |
| N14 | C40 | C41 | 111.4° | 109.5° |
| N14 | C40 | C42 | 108.7° | 109.6° |
| N14 | C40 | H68 | 109.3° | 109.7° |
| C40 | N14 | C36 | 121.9° | 120.3° |
| H67 | N14 | C36 | 119.0° | 119.7° |
| C41 | C40 | C42 | 110.8° | 109.4° |
| C41 | C40 | H68 | 108.3° | 109.2° |
| C40 | C41 | O13 | 120.8° | 120.0° |
| C40 | C41 | N16 | 116.4° | 119.4° |
| C42 | C40 | H68 | 108.2° | 109.5° |
| C40 | C42 | C43 | 113.1° | 109.5° |
| C40 | C42 | H69 | 108.5° | 109.4° |
| C40 | C42 | H70 | 108.5° | 109.4° |
| O13 | C41 | N16 | 122.9° | 120.5° |
| C43 | C42 | H69 | 108.5° | 109.5° |
| C43 | C42 | H70 | 108.6° | 109.5° |
| C42 | C43 | O14 | 120.8° | 120.0° |
| C42 | C43 | N15 | 116.4° | 120.0° |
| H69 | C42 | H70 | 109.5° | 109.5° |
| O14 | C43 | N15 | 122.8° | 120.0° |
| C43 | N15 | H71 | 120.0° | 120.0° |
| C43 | N15 | H72 | 120.0° | 120.0° |
| H71 | N15 | H72 | 120.0° | 120.0° |
| C44 | N16 | H73 | 119.1° | 119.2° |
| N16 | C44 | C45 | 111.6° | 108.1° |
| N16 | C44 | C46 | 111.3° | 108.9° |
| N16 | C44 | H74 | 107.7° | 109.2° |
| C44 | N16 | C41 | 121.8° | 120.6° |
| H73 | N16 | C41 | 119.0° | 120.2° |
| C45 | C44 | C46 | 112.0° | 111.2° |
| C45 | C44 | H74 | 107.1° | 109.7° |
| C44 | C45 | O15 | 121.7° | 120.3° |
| C44 | C45 | N19 | 114.7° | 118.0° |
| C46 | C44 | H74 | 106.9° | 109.7° |
| C44 | C46 | C47 | 113.3° | 109.5° |
| C44 | C46 | H75 | 108.5° | 109.4° |
| C44 | C46 | H76 | 108.5° | 109.4° |
| O15 | C45 | N19 | 123.6° | 121.7° |
| C47 | C46 | H75 | 108.5° | 109.5° |
| C47 | C46 | H76 | 108.5° | 109.5° |
| C46 | C47 | N17 | 122.4° | 126.0° |
| C46 | C47 | C48 | 131.4° | 126.0° |
| H75 | C46 | H76 | 109.5° | 109.5° |
| N17 | C47 | C48 | 106.2° | 108.0° |
| C47 | N17 | C49 | 109.2° | 109.3° |
| C47 | N17 | H77 | 125.4° | 125.4° |
| C47 | C48 | N18 | 107.1° | 106.8° |
| C47 | C48 | H78 | 126.5° | 126.6° |
| C49 | N17 | H77 | 125.4° | 125.4° |
| N17 | C49 | N18 | 108.5° | 108.7° |
| N17 | C49 | H79 | 125.7° | 125.7° |
| N18 | C48 | H78 | 126.4° | 126.6° |
| C48 | N18 | C49 | 108.9° | 107.2° |
| C48 | N18 | H80 | 125.6° | 126.4° |
| N18 | C49 | H79 | 125.7° | 125.7° |
| C49 | N18 | H80 | 125.6° | 126.4° |
| C50 | N19 | H81 | 118.7° | 125.7° |
| N19 | C50 | C51 | 106.3° | 106.1° |
| N19 | C50 | C52 | 108.1° | 109.7° |
| N19 | C50 | H82 | 111.4° | 110.4° |
| C50 | N19 | C45 | 122.7° | 103.7° |
| H81 | N19 | C45 | 118.6° | 130.6° |
| C51 | C50 | C52 | 110.0° | 110.0° |
| C51 | C50 | H82 | 110.6° | 110.5° |
| C50 | C51 | O16 | 119.9° | 119.7° |
| C50 | C51 | N23 | 117.7° | 120.1° |
| C52 | C50 | H82 | 110.4° | 110.1° |
| C50 | C52 | C53 | 116.0° | 109.5° |
| C50 | C52 | H83 | 107.8° | 109.5° |
| C50 | C52 | H84 | 107.8° | 109.5° |
| O16 | C51 | N23 | 122.4° | 120.2° |
| C53 | C52 | H83 | 107.8° | 109.4° |
| C53 | C52 | H84 | 107.8° | 109.5° |
| C52 | C53 | C54 | 110.2° | 109.5° |
| C52 | C53 | H85 | 109.3° | 109.5° |
| C52 | C53 | H86 | 109.3° | 109.5° |
| H83 | C52 | H84 | 109.5° | 109.5° |
| C54 | C53 | H85 | 109.3° | 109.4° |
| C54 | C53 | H86 | 109.3° | 109.5° |
| C53 | C54 | N20 | 113.1° | 109.5° |
| C53 | C54 | H87 | 108.6° | 109.5° |
| C53 | C54 | H88 | 108.6° | 109.4° |
| H85 | C53 | H86 | 109.5° | 109.5° |
| N20 | C54 | H87 | 108.6° | 109.5° |
| N20 | C54 | H88 | 108.5° | 109.5° |
| C54 | N20 | C55 | 124.6° | 120.0° |
| C54 | N20 | H89 | 117.7° | 120.1° |
| H87 | C54 | H88 | 109.5° | 109.5° |
| C55 | N20 | H89 | 117.7° | 119.9° |
| N20 | C55 | N21 | 120.7° | 120.0° |
| N20 | C55 | N22 | 119.9° | 120.0° |
| N21 | C55 | N22 | 119.5° | 120.0° |
| C55 | N21 | H90 | 120.0° | 120.0° |
| C55 | N21 | H91 | 120.0° | 120.0° |
| C55 | N22 | H92 | 120.0° | 120.0° |
| C55 | N22 | H93 | 120.0° | 120.0° |
| H90 | N21 | H91 | 120.0° | 120.0° |
| H92 | N22 | H93 | 120.0° | 120.0° |
| C56 | N23 | H94 | 120.3° | 119.9° |
| N23 | C56 | C57 | 112.0° | 109.6° |
| N23 | C56 | C58 | 110.4° | 109.4° |
| N23 | C56 | H95 | 107.1° | 109.6° |
| C56 | N23 | C51 | 119.4° | 120.6° |
| H94 | N23 | C51 | 120.3° | 119.5° |
| C57 | C56 | C58 | 114.4° | 109.3° |
| C57 | C56 | H95 | 106.2° | 109.5° |
| C56 | C57 | O17 | 120.7° | 120.0° |
| C56 | C57 | N24 | 114.4° | 120.0° |
| C58 | C56 | H95 | 106.3° | 109.4° |
| C56 | C58 | S4 | 108.6° | 109.6° |
| C56 | C58 | H96 | 109.7° | 109.5° |
| C56 | C58 | H97 | 109.7° | 109.3° |
| O17 | C57 | N24 | 124.9° | 120.0° |
| S4 | C58 | H96 | 109.7° | 109.6° |
| S4 | C58 | H97 | 109.7° | 109.6° |
| C58 | S4 | S2 | 98.7° | 102.9° |
| H96 | C58 | H97 | 109.5° | 109.3° |
| C59 | N24 | H98 | 116.7° | 120.0° |
| N24 | C59 | C60 | 111.2° | 109.5° |
| N24 | C59 | C61 | 113.5° | 109.5° |
| N24 | C59 | H99 | 107.2° | 109.5° |
| C59 | N24 | C57 | 126.5° | 120.0° |
| H98 | N24 | C57 | 116.7° | 120.1° |
| C60 | C59 | C61 | 111.4° | 109.4° |
| C60 | C59 | H99 | 106.6° | 109.4° |
| C59 | C60 | O18 | 121.4° | 120.0° |
| C59 | C60 | N25 | 115.9° | 120.0° |
| C61 | C59 | H99 | 106.4° | 109.5° |
| C59 | C61 | C62 | 118.5° | 109.4° |
| C59 | C61 | H100 | 107.2° | 109.5° |
| C59 | C61 | H101 | 107.1° | 109.5° |
| O18 | C60 | N25 | 122.8° | 120.0° |
| C62 | C61 | H100 | 107.1° | 109.5° |
| C62 | C61 | H101 | 107.2° | 109.4° |
| C61 | C62 | C63 | 113.4° | 109.5° |
| C61 | C62 | C64 | 109.8° | 109.5° |
| C61 | C62 | H102 | 107.6° | 109.5° |
| H100 | C61 | H101 | 109.5° | 109.5° |
| C63 | C62 | C64 | 110.3° | 109.5° |
| C63 | C62 | H102 | 107.7° | 109.4° |
| C62 | C63 | H103 | 109.5° | 109.5° |
| C62 | C63 | H104 | 109.5° | 109.5° |
| C62 | C63 | H105 | 109.4° | 109.4° |
| C64 | C62 | H102 | 107.8° | 109.5° |
| C62 | C64 | H106 | 109.5° | 109.5° |
| C62 | C64 | H107 | 109.5° | 109.4° |
| C62 | C64 | H108 | 109.5° | 109.5° |
| H103 | C63 | H104 | 109.5° | 109.5° |
| H103 | C63 | H105 | 109.5° | 109.5° |
| H104 | C63 | H105 | 109.4° | 109.4° |
| H106 | C64 | H107 | 109.5° | 109.5° |
| H106 | C64 | H108 | 109.4° | 109.5° |
| H107 | C64 | H108 | 109.4° | 109.4° |
| H109 | N25 | H110 | 120.0° | 120.0° |
| H109 | N25 | C60 | 120.0° | 120.0° |
| H110 | N25 | C60 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | H1 | H2 | 120.0° | 124.0° |
| N1 | C1 | C2 | H3 | 120.3° | 120.0° |
| N1 | C1 | C2 | H4 | 120.3° | 120.0° |
| N1 | C1 | H3 | H4 | 119.1° | 120.0° |
| N1 | C1 | C2 | O1 | 37.4° | 0.0° |
| N1 | C1 | C2 | N2 | 142.6° | 180.0° |
| H1 | N1 | C1 | C2 | 180.0° | 180.0° |
| H1 | N1 | C1 | H3 | 59.7° | 60.0° |
| H1 | N1 | C1 | H4 | 59.7° | 60.0° |
| H2 | N1 | C1 | C2 | 60.0° | 56.0° |
| H2 | N1 | C1 | H3 | 60.3° | 64.0° |
| H2 | N1 | C1 | H4 | 179.7° | 176.0° |
| C2 | C1 | H3 | H4 | 119.2° | 120.1° |
| C1 | C2 | O1 | N2 | 180.0° | 180.0° |
| C1 | C2 | N2 | C4 | 171.3° | 180.0° |
| C1 | C2 | N2 | H5 | 8.7° | 0.0° |
| H3 | C1 | C2 | O1 | 82.9° | 120.0° |
| H3 | C1 | C2 | N2 | 97.2° | 60.0° |
| H4 | C1 | C2 | O1 | 157.7° | 120.0° |
| H4 | C1 | C2 | N2 | 22.3° | 60.0° |
| O1 | C2 | N2 | C4 | 8.7° | 0.0° |
| O1 | C2 | N2 | H5 | 171.3° | 180.0° |
| C4 | C3 | O3 | N4 | 179.3° | 179.7° |
| C3 | C4 | N2 | C5 | 131.5° | 119.8° |
| C3 | C4 | N2 | H6 | 113.8° | 120.2° |
| C3 | C4 | C5 | H6 | 115.6° | 120.3° |
| C3 | C4 | C5 | C6 | 61.3° | 178.5° |
| C3 | C4 | N2 | H5 | 24.7° | 95.0° |
| C3 | C4 | C5 | H7 | 59.4° | 58.4° |
| C3 | C4 | C5 | H8 | 178.0° | 61.3° |
| C4 | C3 | N4 | C13 | 172.8° | 174.8° |
| C4 | C3 | N4 | H21 | 7.2° | 5.9° |
| C3 | C4 | N2 | C2 | 155.2° | 85.0° |
| O3 | C3 | C4 | N2 | 31.0° | 140.2° |
| O3 | C3 | C4 | C5 | 98.9° | 20.7° |
| O3 | C3 | C4 | H6 | 145.5° | 99.6° |
| O3 | C3 | N4 | C13 | 6.5° | 5.6° |
| O3 | C3 | N4 | H21 | 173.5° | 173.7° |
| N2 | C4 | C5 | H6 | 115.2° | 120.1° |
| N2 | C4 | C5 | C6 | 67.9° | 58.9° |
| C4 | N2 | H5 | C2 | 180.0° | 180.0° |
| N2 | C4 | C5 | H7 | 171.3° | 61.2° |
| N2 | C4 | C5 | H8 | 52.8° | 179.1° |
| N2 | C4 | C3 | N4 | 148.3° | 40.1° |
| C4 | C5 | C6 | H7 | 120.7° | 119.6° |
| C4 | C5 | C6 | H8 | 120.7° | 120.1° |
| C4 | C5 | C6 | O2 | 54.7° | 27.8° |
| C4 | C5 | C6 | N3 | 126.3° | 152.8° |
| C5 | C4 | N2 | H5 | 106.8° | 24.8° |
| C4 | C5 | H7 | H8 | 117.8° | 119.6° |
| C5 | C4 | N2 | C2 | 73.3° | 155.2° |
| C5 | C4 | C3 | N4 | 81.7° | 159.6° |
| C5 | C6 | O2 | N3 | 179.1° | 179.4° |
| C5 | C6 | N3 | C7 | 0.8° | 172.7° |
| C5 | C6 | N3 | C8 | 178.5° | 7.8° |
| C6 | C5 | C4 | H6 | 176.9° | 61.2° |
| C6 | C5 | H7 | H8 | 117.9° | 120.4° |
| O2 | C6 | N3 | C7 | 178.1° | 7.9° |
| O2 | C6 | N3 | C8 | 0.5° | 171.5° |
| O2 | C6 | C5 | H7 | 66.0° | 147.4° |
| O2 | C6 | C5 | H8 | 175.4° | 92.3° |
| C6 | N3 | C7 | C8 | 177.9° | 179.5° |
| C6 | N3 | C7 | C11 | 116.3° | 60.1° |
| C6 | N3 | C8 | C9 | 64.2° | 121.4° |
| N3 | C6 | C5 | H7 | 113.0° | 33.2° |
| N3 | C6 | C5 | H8 | 5.6° | 87.1° |
| C6 | N3 | C7 | H9 | 122.6° | 179.8° |
| C6 | N3 | C7 | H10 | 4.9° | 60.3° |
| C6 | N3 | C8 | H11 | 175.5° | 1.5° |
| C6 | N3 | C8 | H12 | 56.1° | 118.6° |
| N3 | C7 | C11 | H9 | 121.2° | 119.7° |
| N3 | C7 | C11 | H10 | 121.1° | 120.4° |
| N3 | C7 | C11 | C12 | 161.8° | 150.6° |
| C7 | N3 | C8 | C9 | 113.7° | 59.1° |
| N3 | C7 | H9 | H10 | 116.3° | 120.1° |
| C7 | N3 | C8 | H11 | 6.6° | 179.0° |
| C7 | N3 | C8 | H12 | 126.0° | 60.9° |
| N3 | C7 | C11 | H17 | 78.2° | 89.4° |
| N3 | C7 | C11 | H18 | 41.8° | 30.5° |
| C8 | N3 | C7 | C11 | 65.8° | 120.4° |
| N3 | C8 | C9 | H11 | 120.3° | 120.5° |
| N3 | C8 | C9 | H12 | 120.3° | 120.2° |
| N3 | C8 | C9 | C10 | 176.9° | 112.3° |
| C8 | N3 | C7 | H9 | 55.3° | 0.7° |
| C8 | N3 | C7 | H10 | 173.0° | 119.2° |
| N3 | C8 | H11 | H12 | 119.0° | 120.4° |
| N3 | C8 | C9 | H13 | 56.6° | 128.0° |
| N3 | C8 | C9 | H14 | 62.9° | 7.8° |
| C7 | C11 | C12 | S2 | 62.8° | 147.5° |
| C7 | C11 | C12 | H17 | 120.0° | 120.0° |
| C7 | C11 | C12 | H18 | 120.0° | 120.0° |
| C11 | C7 | H9 | H10 | 116.3° | 120.2° |
| C7 | C11 | H17 | H18 | 120.1° | 119.8° |
| C7 | C11 | C12 | H19 | 58.2° | 92.3° |
| C7 | C11 | C12 | H20 | 176.3° | 27.7° |
| S2 | C12 | C11 | H19 | 120.9° | 120.2° |
| S2 | C12 | C11 | H20 | 120.9° | 119.8° |
| S2 | C12 | C11 | H17 | 57.2° | 27.6° |
| S2 | C12 | C11 | H18 | 177.3° | 92.5° |
| S2 | C12 | H19 | H20 | 117.1° | 120.0° |
| C12 | S2 | S4 | C58 | 102.1° | 157.3° |
| C12 | C11 | C7 | H9 | 40.7° | 30.9° |
| C12 | C11 | C7 | H10 | 77.0° | 89.1° |
| C12 | C11 | H17 | H18 | 120.2° | 120.1° |
| C11 | C12 | H19 | H20 | 117.1° | 119.9° |
| C11 | C12 | S2 | S4 | 54.9° | 137.1° |
| C8 | C9 | C10 | H13 | 120.2° | 119.6° |
| C8 | C9 | C10 | H14 | 120.2° | 120.0° |
| C8 | C9 | C10 | S1 | 69.0° | 150.5° |
| C9 | C8 | H11 | H12 | 119.0° | 119.5° |
| C8 | C9 | H13 | H14 | 119.2° | 120.4° |
| C8 | C9 | C10 | H15 | 170.0° | 30.5° |
| C8 | C9 | C10 | H16 | 51.9° | 89.1° |
| C9 | C10 | S1 | H15 | 121.0° | 119.7° |
| C9 | C10 | S1 | H16 | 121.0° | 120.4° |
| C10 | C9 | C8 | H11 | 62.7° | 8.2° |
| C10 | C9 | C8 | H12 | 56.6° | 127.6° |
| C10 | C9 | H13 | H14 | 119.2° | 120.6° |
| C9 | C10 | H15 | H16 | 116.9° | 119.7° |
| C9 | C10 | S1 | S3 | 47.6° | 173.1° |
| S1 | C10 | C9 | H13 | 51.2° | 89.9° |
| S1 | C10 | C9 | H14 | 170.7° | 30.5° |
| S1 | C10 | H15 | H16 | 117.0° | 120.0° |
| C10 | S1 | S3 | C34 | 110.1° | 138.7° |
| H5 | N2 | C4 | H6 | 138.6° | 144.9° |
| H6 | C4 | C5 | H7 | 56.2° | 178.7° |
| H6 | C4 | C5 | H8 | 62.4° | 59.0° |
| H6 | C4 | N2 | C2 | 41.4° | 35.2° |
| H6 | C4 | C3 | N4 | 33.9° | 80.1° |
| H9 | C7 | C11 | H17 | 160.6° | 151.0° |
| H9 | C7 | C11 | H18 | 79.3° | 89.1° |
| H10 | C7 | C11 | H17 | 42.9° | 31.0° |
| H10 | C7 | C11 | H18 | 163.0° | 150.9° |
| H11 | C8 | C9 | H13 | 177.0° | 111.5° |
| H11 | C8 | C9 | H14 | 57.5° | 128.3° |
| H12 | C8 | C9 | H13 | 63.7° | 7.9° |
| H12 | C8 | C9 | H14 | 176.8° | 112.4° |
| H13 | C9 | C10 | H15 | 69.8° | 150.1° |
| H13 | C9 | C10 | H16 | 172.2° | 30.5° |
| H14 | C9 | C10 | H15 | 49.7° | 89.5° |
| H14 | C9 | C10 | H16 | 68.3° | 150.9° |
| H15 | C10 | S1 | S3 | 73.4° | 67.2° |
| H16 | C10 | S1 | S3 | 168.6° | 52.7° |
| H17 | C11 | C12 | H19 | 178.1° | 147.8° |
| H17 | C11 | C12 | H20 | 63.7° | 92.2° |
| H18 | C11 | C12 | H19 | 61.8° | 27.7° |
| H18 | C11 | C12 | H20 | 56.3° | 147.7° |
| H19 | C12 | S2 | S4 | 175.8° | 17.0° |
| H20 | C12 | S2 | S4 | 66.0° | 103.0° |
| C13 | N4 | H21 | C3 | 180.0° | 179.3° |
| N4 | C13 | C14 | C15 | 120.4° | 119.8° |
| N4 | C13 | C14 | H22 | 119.9° | 120.4° |
| N4 | C13 | C15 | H22 | 120.2° | 120.3° |
| N4 | C13 | C14 | O4 | 138.3° | 1.8° |
| N4 | C13 | C15 | H23 | 180.0° | 60.1° |
| N4 | C13 | C15 | H24 | 60.0° | 180.0° |
| N4 | C13 | C15 | H25 | 60.0° | 60.0° |
| N4 | C13 | C14 | N5 | 42.1° | 178.3° |
| H21 | N4 | C13 | C14 | 77.2° | 16.9° |
| H21 | N4 | C13 | C15 | 44.0° | 102.8° |
| H21 | N4 | C13 | H22 | 163.5° | 137.1° |
| C14 | C13 | C15 | H22 | 119.8° | 119.8° |
| C13 | C14 | O4 | N5 | 179.6° | 179.8° |
| C14 | C13 | C15 | H23 | 59.9° | 59.9° |
| C14 | C13 | C15 | H24 | 179.9° | 60.0° |
| C14 | C13 | C15 | H25 | 60.1° | 179.9° |
| C13 | C14 | N5 | C16 | 171.2° | 176.4° |
| C13 | C14 | N5 | H26 | 8.8° | 4.1° |
| C14 | C13 | N4 | C3 | 102.8° | 162.4° |
| C15 | C13 | C14 | O4 | 17.9° | 121.6° |
| C13 | C15 | H23 | H24 | 120.0° | 120.0° |
| C13 | C15 | H23 | H25 | 120.0° | 120.0° |
| C13 | C15 | H24 | H25 | 120.0° | 120.0° |
| C15 | C13 | N4 | C3 | 136.0° | 77.9° |
| C15 | C13 | C14 | N5 | 162.5° | 58.6° |
| H22 | C13 | C14 | O4 | 101.8° | 118.6° |
| H22 | C13 | C15 | H23 | 59.8° | 179.7° |
| H22 | C13 | C15 | H24 | 60.1° | 59.7° |
| H22 | C13 | C15 | H25 | 179.9° | 60.3° |
| H22 | C13 | N4 | C3 | 16.5° | 42.2° |
| H22 | C13 | C14 | N5 | 77.8° | 61.2° |
| O4 | C14 | N5 | C16 | 9.2° | 3.8° |
| O4 | C14 | N5 | H26 | 170.8° | 175.8° |
| H23 | C15 | H24 | H25 | 120.0° | 120.0° |
| C16 | N5 | H26 | C14 | 180.0° | 179.5° |
| N5 | C16 | C17 | C18 | 124.7° | 120.0° |
| N5 | C16 | C17 | H27 | 118.7° | 120.3° |
| N5 | C16 | C18 | H27 | 116.4° | 120.7° |
| N5 | C16 | C17 | O5 | 168.1° | 137.0° |
| N5 | C16 | C18 | C19 | 55.3° | 65.0° |
| N5 | C16 | C18 | H28 | 65.1° | 55.0° |
| N5 | C16 | C18 | H29 | 175.6° | 175.0° |
| N5 | C16 | C17 | N6 | 13.0° | 43.3° |
| H26 | N5 | C16 | C17 | 80.9° | 60.5° |
| H26 | N5 | C16 | C18 | 44.8° | 59.3° |
| H26 | N5 | C16 | H27 | 160.8° | 179.6° |
| C17 | C16 | C18 | H27 | 116.5° | 119.7° |
| C16 | C17 | O5 | N6 | 178.9° | 179.7° |
| C17 | C16 | C18 | C19 | 177.7° | 175.4° |
| C17 | C16 | C18 | H28 | 61.9° | 64.7° |
| C17 | C16 | C18 | H29 | 57.3° | 55.4° |
| C16 | C17 | N6 | C22 | 163.5° | 179.7° |
| C16 | C17 | N6 | H37 | 16.5° | 0.1° |
| C17 | C16 | N5 | C14 | 99.1° | 120.0° |
| C18 | C16 | C17 | O5 | 43.4° | 103.0° |
| C16 | C18 | C19 | H28 | 120.4° | 120.0° |
| C16 | C18 | C19 | H29 | 120.4° | 120.0° |
| C16 | C18 | H28 | H29 | 118.9° | 120.0° |
| C16 | C18 | C19 | C20 | 176.9° | 175.0° |
| C16 | C18 | C19 | C21 | 58.9° | 65.0° |
| C16 | C18 | C19 | H30 | 58.9° | 55.0° |
| C18 | C16 | N5 | C14 | 135.2° | 120.2° |
| C18 | C16 | C17 | N6 | 137.7° | 76.8° |
| H27 | C16 | C17 | O5 | 73.2° | 16.7° |
| H27 | C16 | C18 | C19 | 61.2° | 55.7° |
| H27 | C16 | C18 | H28 | 178.4° | 175.6° |
| H27 | C16 | C18 | H29 | 59.2° | 64.3° |
| H27 | C16 | N5 | C14 | 19.2° | 0.0° |
| H27 | C16 | C17 | N6 | 105.8° | 163.6° |
| O5 | C17 | N6 | C22 | 15.4° | 0.0° |
| O5 | C17 | N6 | H37 | 164.6° | 179.7° |
| C19 | C18 | H28 | H29 | 118.9° | 120.0° |
| C18 | C19 | C20 | C21 | 124.7° | 120.0° |
| C18 | C19 | C20 | H30 | 117.8° | 120.1° |
| C18 | C19 | C21 | H30 | 117.7° | 120.1° |
| C18 | C19 | C20 | H31 | 180.0° | 59.9° |
| C18 | C19 | C20 | H32 | 60.0° | 180.0° |
| C18 | C19 | C20 | H33 | 60.0° | 60.0° |
| C18 | C19 | C21 | H34 | 180.0° | 180.0° |
| C18 | C19 | C21 | H35 | 60.0° | 59.9° |
| C18 | C19 | C21 | H36 | 60.0° | 60.0° |
| H28 | C18 | C19 | C20 | 56.5° | 55.0° |
| H28 | C18 | C19 | C21 | 179.3° | 175.0° |
| H28 | C18 | C19 | H30 | 61.4° | 65.0° |
| H29 | C18 | C19 | C20 | 62.7° | 65.0° |
| H29 | C18 | C19 | C21 | 61.5° | 54.9° |
| H29 | C18 | C19 | H30 | 179.3° | 175.0° |
| C20 | C19 | C21 | H30 | 117.5° | 119.9° |
| C19 | C20 | H31 | H32 | 120.0° | 120.1° |
| C19 | C20 | H31 | H33 | 120.0° | 119.9° |
| C19 | C20 | H32 | H33 | 120.0° | 120.0° |
| C20 | C19 | C21 | H34 | 55.3° | 60.0° |
| C20 | C19 | C21 | H35 | 64.7° | 60.1° |
| C20 | C19 | C21 | H36 | 175.3° | 180.0° |
| C21 | C19 | C20 | H31 | 55.3° | 60.1° |
| C21 | C19 | C20 | H32 | 175.3° | 60.0° |
| C21 | C19 | C20 | H33 | 64.7° | 180.0° |
| C19 | C21 | H34 | H35 | 120.0° | 120.0° |
| C19 | C21 | H34 | H36 | 120.0° | 120.0° |
| C19 | C21 | H35 | H36 | 120.0° | 119.9° |
| H30 | C19 | C20 | H31 | 62.2° | 180.0° |
| H30 | C19 | C20 | H32 | 57.8° | 59.9° |
| H30 | C19 | C20 | H33 | 177.8° | 60.1° |
| H30 | C19 | C21 | H34 | 62.2° | 59.9° |
| H30 | C19 | C21 | H35 | 177.7° | 180.0° |
| H30 | C19 | C21 | H36 | 57.8° | 60.1° |
| H31 | C20 | H32 | H33 | 120.0° | 119.9° |
| H34 | C21 | H35 | H36 | 120.0° | 120.0° |
| C22 | N6 | H37 | C17 | 180.0° | 179.5° |
| N6 | C22 | C23 | H38 | 120.6° | 120.6° |
| N6 | C22 | C23 | H39 | 120.6° | 118.4° |
| N6 | C22 | H38 | H39 | 118.0° | 121.5° |
| N6 | C22 | C23 | O6 | 11.3° | 98.9° |
| N6 | C22 | C23 | N7 | 170.4° | 81.0° |
| H37 | N6 | C22 | C23 | 60.4° | 99.0° |
| H37 | N6 | C22 | H38 | 60.3° | 140.7° |
| H37 | N6 | C22 | H39 | 179.0° | 19.2° |
| C23 | C22 | H38 | H39 | 118.1° | 120.7° |
| C22 | C23 | O6 | N7 | 178.1° | 179.9° |
| C22 | C23 | N7 | C24 | 174.7° | 178.5° |
| C22 | C23 | N7 | H40 | 5.3° | 2.4° |
| C23 | C22 | N6 | C17 | 119.7° | 81.4° |
| H38 | C22 | C23 | O6 | 109.3° | 21.7° |
| H38 | C22 | N6 | C17 | 119.7° | 38.9° |
| H38 | C22 | C23 | N7 | 69.0° | 158.4° |
| H39 | C22 | C23 | O6 | 132.0° | 142.7° |
| H39 | C22 | N6 | C17 | 1.0° | 160.4° |
| H39 | C22 | C23 | N7 | 49.8° | 37.5° |
| O6 | C23 | N7 | C24 | 7.0° | 1.6° |
| O6 | C23 | N7 | H40 | 173.0° | 177.5° |
| C24 | N7 | H40 | C23 | 180.0° | 179.1° |
| N7 | C24 | C25 | C26 | 121.4° | 120.6° |
| N7 | C24 | C25 | H41 | 119.1° | 119.5° |
| N7 | C24 | C26 | H41 | 120.1° | 120.3° |
| N7 | C24 | C25 | O7 | 51.3° | 21.4° |
| N7 | C24 | C26 | C27 | 63.7° | 65.0° |
| N7 | C24 | C26 | H42 | 56.9° | 54.9° |
| N7 | C24 | C26 | H43 | 175.7° | 175.0° |
| N7 | C24 | C25 | N11 | 127.6° | 158.6° |
| H40 | N7 | C24 | C25 | 121.4° | 23.6° |
| H40 | N7 | C24 | C26 | 0.8° | 96.7° |
| H40 | N7 | C24 | H41 | 120.2° | 142.7° |
| C25 | C24 | C26 | H41 | 119.4° | 119.3° |
| C24 | C25 | O7 | N11 | 178.8° | 179.9° |
| C25 | C24 | C26 | C27 | 175.8° | 174.5° |
| C25 | C24 | C26 | H42 | 63.6° | 65.6° |
| C25 | C24 | C26 | H43 | 55.3° | 54.5° |
| C24 | C25 | N11 | C30 | 174.9° | 178.3° |
| C24 | C25 | N11 | H53 | 5.1° | 1.7° |
| C25 | C24 | N7 | C23 | 58.6° | 155.5° |
| C26 | C24 | C25 | O7 | 70.1° | 99.2° |
| C24 | C26 | C27 | H42 | 120.6° | 120.0° |
| C24 | C26 | C27 | H43 | 120.6° | 120.0° |
| C24 | C26 | H42 | H43 | 118.2° | 120.1° |
| C24 | C26 | C27 | C28 | 163.6° | 180.0° |
| C24 | C26 | C27 | H44 | 76.3° | 60.0° |
| C24 | C26 | C27 | H45 | 43.5° | 60.0° |
| C26 | C24 | N7 | C23 | 179.2° | 84.2° |
| C26 | C24 | C25 | N11 | 111.0° | 80.8° |
| H41 | C24 | C25 | O7 | 170.4° | 140.9° |
| H41 | C24 | C26 | C27 | 56.4° | 55.2° |
| H41 | C24 | C26 | H42 | 177.0° | 175.2° |
| H41 | C24 | C26 | H43 | 64.2° | 64.8° |
| H41 | C24 | N7 | C23 | 59.8° | 36.3° |
| H41 | C24 | C25 | N11 | 8.5° | 39.1° |
| O7 | C25 | N11 | C30 | 3.9° | 1.7° |
| O7 | C25 | N11 | H53 | 176.0° | 178.3° |
| C27 | C26 | H42 | H43 | 118.2° | 119.9° |
| C26 | C27 | C28 | H44 | 120.2° | 120.1° |
| C26 | C27 | C28 | H45 | 120.1° | 120.0° |
| C26 | C27 | H44 | H45 | 119.6° | 120.0° |
| C26 | C27 | C28 | N8 | 78.4° | 180.0° |
| C26 | C27 | C28 | H46 | 42.0° | 59.9° |
| C26 | C27 | C28 | H47 | 161.3° | 60.0° |
| H42 | C26 | C27 | C28 | 43.0° | 59.9° |
| H42 | C26 | C27 | H44 | 163.2° | 180.0° |
| H42 | C26 | C27 | H45 | 77.1° | 60.0° |
| H43 | C26 | C27 | C28 | 75.8° | 60.0° |
| H43 | C26 | C27 | H44 | 44.3° | 60.1° |
| H43 | C26 | C27 | H45 | 164.1° | 179.9° |
| C28 | C27 | H44 | H45 | 119.5° | 119.9° |
| C27 | C28 | N8 | H46 | 120.3° | 120.0° |
| C27 | C28 | N8 | H47 | 120.4° | 120.0° |
| C27 | C28 | H46 | H47 | 118.9° | 119.9° |
| C27 | C28 | N8 | C29 | 174.5° | 179.9° |
| C27 | C28 | N8 | H48 | 5.5° | 0.0° |
| H44 | C27 | C28 | N8 | 161.5° | 59.9° |
| H44 | C27 | C28 | H46 | 78.2° | 180.0° |
| H44 | C27 | C28 | H47 | 41.1° | 60.1° |
| H45 | C27 | C28 | N8 | 41.8° | 60.0° |
| H45 | C27 | C28 | H46 | 162.1° | 60.0° |
| H45 | C27 | C28 | H47 | 78.6° | 180.0° |
| N8 | C28 | H46 | H47 | 118.9° | 120.0° |
| C28 | N8 | C29 | H48 | 180.0° | 180.0° |
| C28 | N8 | C29 | N9 | 0.6° | 0.0° |
| C28 | N8 | C29 | N10 | 178.9° | 180.0° |
| H46 | C28 | N8 | C29 | 65.1° | 60.0° |
| H46 | C28 | N8 | H48 | 114.9° | 120.0° |
| H47 | C28 | N8 | C29 | 54.2° | 60.0° |
| H47 | C28 | N8 | H48 | 125.8° | 120.0° |
| N8 | C29 | N9 | N10 | 179.5° | 180.0° |
| N8 | C29 | N9 | H49 | 179.5° | 0.0° |
| N8 | C29 | N9 | H50 | 0.5° | 180.0° |
| N8 | C29 | N10 | H51 | 179.5° | 0.0° |
| N8 | C29 | N10 | H52 | 0.5° | 180.0° |
| H48 | N8 | C29 | N9 | 179.4° | 180.0° |
| H48 | N8 | C29 | N10 | 1.1° | 0.0° |
| C29 | N9 | H49 | H50 | 180.0° | 180.0° |
| N9 | C29 | N10 | H51 | 0.0° | 179.9° |
| N9 | C29 | N10 | H52 | 180.0° | 0.0° |
| N10 | C29 | N9 | H49 | 0.0° | 180.0° |
| N10 | C29 | N9 | H50 | 180.0° | 0.0° |
| C29 | N10 | H51 | H52 | 180.0° | 179.9° |
| C30 | N11 | H53 | C25 | 180.0° | 180.0° |
| N11 | C30 | C31 | H54 | 120.5° | 119.4° |
| N11 | C30 | C31 | H55 | 120.5° | 120.9° |
| N11 | C30 | H54 | H55 | 118.5° | 121.2° |
| N11 | C30 | C31 | O8 | 159.1° | 37.7° |
| N11 | C30 | C31 | N12 | 19.6° | 141.9° |
| H53 | N11 | C30 | C31 | 65.6° | 8.0° |
| H53 | N11 | C30 | H54 | 54.9° | 110.9° |
| H53 | N11 | C30 | H55 | 173.9° | 128.4° |
| C31 | C30 | H54 | H55 | 118.5° | 119.6° |
| C30 | C31 | O8 | N12 | 178.6° | 179.6° |
| C30 | C31 | N12 | C32 | 168.6° | 178.8° |
| C30 | C31 | N12 | H56 | 11.4° | 0.3° |
| C31 | C30 | N11 | C25 | 114.4° | 172.0° |
| H54 | C30 | C31 | O8 | 38.6° | 157.1° |
| H54 | C30 | N11 | C25 | 125.1° | 69.1° |
| H54 | C30 | C31 | N12 | 140.1° | 22.6° |
| H55 | C30 | C31 | O8 | 80.4° | 83.2° |
| H55 | C30 | N11 | C25 | 6.1° | 51.7° |
| H55 | C30 | C31 | N12 | 100.9° | 97.2° |
| O8 | C31 | N12 | C32 | 12.8° | 0.8° |
| O8 | C31 | N12 | H56 | 167.2° | 180.0° |
| C32 | N12 | H56 | C31 | 180.0° | 179.2° |
| N12 | C32 | C33 | C34 | 122.6° | 124.8° |
| N12 | C32 | C33 | H57 | 120.2° | 117.8° |
| N12 | C32 | C34 | H57 | 116.8° | 118.1° |
| N12 | C32 | C33 | O9 | 177.5° | 7.5° |
| N12 | C32 | C34 | S3 | 53.3° | 34.8° |
| N12 | C32 | C34 | H58 | 67.1° | 155.7° |
| N12 | C32 | C34 | H59 | 173.7° | 85.2° |
| N12 | C32 | C33 | N13 | 4.8° | 173.5° |
| H56 | N12 | C32 | C33 | 65.6° | 135.9° |
| H56 | N12 | C32 | C34 | 58.5° | 99.7° |
| H56 | N12 | C32 | H57 | 174.7° | 18.3° |
| C33 | C32 | C34 | H57 | 117.1° | 117.2° |
| C32 | C33 | O9 | N13 | 177.5° | 179.0° |
| C33 | C32 | C34 | S3 | 179.4° | 89.9° |
| C33 | C32 | C34 | H58 | 59.0° | 31.1° |
| C33 | C32 | C34 | H59 | 60.2° | 150.2° |
| C32 | C33 | N13 | C35 | 178.7° | 178.1° |
| C32 | C33 | N13 | H60 | 1.3° | 2.3° |
| C33 | C32 | N12 | C31 | 114.4° | 43.2° |
| C34 | C32 | C33 | O9 | 54.9° | 132.4° |
| C32 | C34 | S3 | H58 | 120.4° | 121.3° |
| C32 | C34 | S3 | H59 | 120.4° | 120.1° |
| C32 | C34 | H58 | H59 | 118.8° | 119.4° |
| C32 | C34 | S3 | S1 | 53.4° | 144.8° |
| C34 | C32 | N12 | C31 | 121.5° | 81.1° |
| C34 | C32 | C33 | N13 | 127.5° | 48.6° |
| H57 | C32 | C33 | O9 | 62.2° | 110.3° |
| H57 | C32 | C34 | S3 | 63.5° | 152.9° |
| H57 | C32 | C34 | H58 | 176.1° | 86.2° |
| H57 | C32 | C34 | H59 | 56.9° | 33.0° |
| H57 | C32 | N12 | C31 | 5.3° | 160.8° |
| H57 | C32 | C33 | N13 | 115.4° | 68.7° |
| O9 | C33 | N13 | C35 | 1.2° | 0.9° |
| O9 | C33 | N13 | H60 | 178.9° | 178.7° |
| S3 | C34 | H58 | H59 | 118.8° | 118.8° |
| H58 | C34 | S3 | S1 | 173.9° | 23.4° |
| H59 | C34 | S3 | S1 | 67.0° | 95.2° |
| C35 | N13 | H60 | C33 | 180.0° | 179.6° |
| N13 | C35 | C36 | C37 | 122.0° | 120.1° |
| N13 | C35 | C36 | H61 | 120.3° | 120.0° |
| N13 | C35 | C37 | H61 | 121.4° | 120.5° |
| N13 | C35 | C36 | O10 | 37.9° | 29.3° |
| N13 | C35 | C37 | C38 | 69.1° | 65.0° |
| N13 | C35 | C37 | H62 | 51.7° | 55.0° |
| N13 | C35 | C37 | H63 | 170.2° | 175.0° |
| N13 | C35 | C36 | N14 | 141.9° | 150.9° |
| H60 | N13 | C35 | C36 | 120.6° | 19.3° |
| H60 | N13 | C35 | C37 | 1.4° | 100.4° |
| H60 | N13 | C35 | H61 | 119.5° | 139.1° |
| C36 | C35 | C37 | H61 | 117.9° | 119.7° |
| C35 | C36 | O10 | N14 | 179.8° | 179.9° |
| C36 | C35 | C37 | C38 | 170.2° | 175.3° |
| C36 | C35 | C37 | H62 | 69.1° | 64.7° |
| C36 | C35 | C37 | H63 | 49.5° | 55.2° |
| C35 | C36 | N14 | C40 | 169.4° | 178.9° |
| C35 | C36 | N14 | H67 | 10.6° | 0.8° |
| C36 | C35 | N13 | C33 | 59.4° | 160.3° |
| C37 | C35 | C36 | O10 | 84.1° | 90.8° |
| C35 | C37 | C38 | H62 | 120.8° | 120.0° |
| C35 | C37 | C38 | H63 | 120.7° | 120.0° |
| C35 | C37 | H62 | H63 | 117.7° | 120.0° |
| C35 | C37 | C38 | C39 | 89.7° | 180.0° |
| C35 | C37 | C38 | H64 | 149.8° | 60.0° |
| C35 | C37 | C38 | H65 | 30.8° | 60.0° |
| C37 | C35 | N13 | C33 | 178.7° | 80.0° |
| C37 | C35 | C36 | N14 | 96.1° | 89.0° |
| H61 | C35 | C36 | O10 | 158.2° | 149.3° |
| H61 | C35 | C37 | C38 | 52.3° | 55.5° |
| H61 | C35 | C37 | H62 | 173.1° | 175.5° |
| H61 | C35 | C37 | H63 | 68.4° | 64.5° |
| H61 | C35 | N13 | C33 | 60.4° | 40.5° |
| H61 | C35 | C36 | N14 | 21.6° | 30.8° |
| O10 | C36 | N14 | C40 | 10.7° | 0.9° |
| O10 | C36 | N14 | H67 | 169.3° | 179.4° |
| C38 | C37 | H62 | H63 | 117.7° | 120.0° |
| C37 | C38 | C39 | H64 | 120.5° | 120.0° |
| C37 | C38 | C39 | H65 | 120.5° | 120.0° |
| C37 | C38 | H64 | H65 | 118.4° | 120.0° |
| C37 | C38 | C39 | O11 | 15.5° | 0.0° |
| C37 | C38 | C39 | O12 | 163.3° | 180.0° |
| H62 | C37 | C38 | C39 | 31.1° | 60.0° |
| H62 | C37 | C38 | H64 | 89.4° | 180.0° |
| H62 | C37 | C38 | H65 | 151.6° | 60.0° |
| H63 | C37 | C38 | C39 | 149.6° | 60.0° |
| H63 | C37 | C38 | H64 | 29.1° | 60.0° |
| H63 | C37 | C38 | H65 | 89.9° | NaN° |
| C39 | C38 | H64 | H65 | 118.4° | 120.0° |
| C38 | C39 | O11 | O12 | 178.6° | 179.9° |
| C38 | C39 | O12 | H66 | 178.7° | 180.0° |
| H64 | C38 | C39 | O11 | 136.0° | 120.0° |
| H64 | C38 | C39 | O12 | 42.8° | 60.0° |
| H65 | C38 | C39 | O11 | 105.1° | 120.1° |
| H65 | C38 | C39 | O12 | 76.2° | 60.0° |
| O11 | C39 | O12 | H66 | 0.0° | 0.1° |
| C40 | N14 | H67 | C36 | 180.0° | 179.7° |
| N14 | C40 | C41 | C42 | 121.2° | 120.1° |
| N14 | C40 | C41 | H68 | 120.3° | 120.1° |
| N14 | C40 | C42 | H68 | 118.6° | 120.3° |
| N14 | C40 | C41 | O13 | 137.3° | 8.3° |
| N14 | C40 | C42 | C43 | 165.0° | 54.1° |
| N14 | C40 | C42 | H69 | 44.4° | 174.2° |
| N14 | C40 | C42 | H70 | 74.5° | 65.9° |
| N14 | C40 | C41 | N16 | 41.6° | 171.3° |
| H67 | N14 | C40 | C41 | 122.4° | 24.6° |
| H67 | N14 | C40 | C42 | 115.2° | 95.3° |
| H67 | N14 | C40 | H68 | 2.7° | 144.5° |
| C41 | C40 | C42 | H68 | 118.6° | 119.6° |
| C40 | C41 | O13 | N16 | 178.8° | 179.6° |
| C41 | C40 | C42 | C43 | 72.3° | 65.9° |
| C41 | C40 | C42 | H69 | 167.2° | 54.1° |
| C41 | C40 | C42 | H70 | 48.2° | 174.1° |
| C40 | C41 | N16 | C44 | 178.5° | 175.6° |
| C40 | C41 | N16 | H73 | 1.5° | 4.2° |
| C41 | C40 | N14 | C36 | 57.6° | 155.1° |
| C42 | C40 | C41 | O13 | 16.1° | 111.8° |
| C40 | C42 | C43 | H69 | 120.5° | 120.0° |
| C40 | C42 | C43 | H70 | 120.5° | 120.0° |
| C40 | C42 | H69 | H70 | 118.3° | 119.9° |
| C40 | C42 | C43 | O14 | 40.0° | 9.7° |
| C40 | C42 | C43 | N15 | 141.8° | 170.3° |
| C42 | C40 | N14 | C36 | 64.8° | 85.0° |
| C42 | C40 | C41 | N16 | 162.8° | 68.6° |
| H68 | C40 | C41 | O13 | 102.4° | 128.4° |
| H68 | C40 | C42 | C43 | 46.3° | 174.4° |
| H68 | C40 | C42 | H69 | 74.2° | 65.5° |
| H68 | C40 | C42 | H70 | 166.9° | 54.5° |
| H68 | C40 | N14 | C36 | 177.3° | 35.2° |
| H68 | C40 | C41 | N16 | 78.7° | 51.2° |
| O13 | C41 | N16 | C44 | 2.7° | 4.8° |
| O13 | C41 | N16 | H73 | 177.3° | 175.5° |
| C43 | C42 | H69 | H70 | 118.3° | 120.0° |
| C42 | C43 | O14 | N15 | 178.1° | 179.9° |
| C42 | C43 | N15 | H71 | 178.1° | 5.4° |
| C42 | C43 | N15 | H72 | 1.8° | 174.5° |
| H69 | C42 | C43 | O14 | 80.6° | 110.3° |
| H69 | C42 | C43 | N15 | 97.6° | 69.7° |
| H70 | C42 | C43 | O14 | 160.5° | 129.7° |
| H70 | C42 | C43 | N15 | 21.3° | 50.4° |
| O14 | C43 | N15 | H71 | 0.0° | 174.6° |
| O14 | C43 | N15 | H72 | 180.0° | 5.5° |
| C43 | N15 | H71 | H72 | 180.0° | 179.9° |
| C44 | N16 | H73 | C41 | 180.0° | 179.8° |
| N16 | C44 | C45 | C46 | 125.6° | 119.5° |
| N16 | C44 | C45 | H74 | 117.6° | 119.0° |
| N16 | C44 | C46 | H74 | 117.3° | 119.5° |
| N16 | C44 | C45 | O15 | 16.2° | 47.2° |
| N16 | C44 | C46 | C47 | 87.5° | 65.0° |
| N16 | C44 | C46 | H75 | 33.0° | 55.0° |
| N16 | C44 | C46 | H76 | 151.9° | 175.0° |
| N16 | C44 | C45 | N19 | 162.8° | 133.3° |
| H73 | N16 | C44 | C45 | 80.6° | 83.0° |
| H73 | N16 | C44 | C46 | 45.3° | 37.9° |
| H73 | N16 | C44 | H74 | 162.2° | 157.7° |
| C45 | C44 | C46 | H74 | 116.9° | 121.5° |
| C44 | C45 | O15 | N19 | 179.0° | 179.5° |
| C45 | C44 | C46 | C47 | 146.7° | 176.0° |
| C45 | C44 | C46 | H75 | 92.7° | 64.0° |
| C45 | C44 | C46 | H76 | 26.1° | 56.0° |
| C44 | C45 | N19 | C50 | 167.7° | 174.6° |
| C44 | C45 | N19 | H81 | 12.3° | 6.1° |
| C45 | C44 | N16 | C41 | 99.4° | 96.8° |
| C46 | C44 | C45 | O15 | 109.4° | 166.7° |
| C44 | C46 | C47 | H75 | 120.6° | 120.0° |
| C44 | C46 | C47 | H76 | 120.6° | 120.0° |
| C44 | C46 | H75 | H76 | 118.2° | 120.0° |
| C44 | C46 | C47 | N17 | 56.3° | 95.0° |
| C44 | C46 | C47 | C48 | 122.5° | 85.3° |
| C46 | C44 | N16 | C41 | 134.7° | 142.3° |
| C46 | C44 | C45 | N19 | 71.6° | 13.8° |
| H74 | C44 | C45 | O15 | 133.8° | 71.8° |
| H74 | C44 | C46 | C47 | 29.8° | 54.5° |
| H74 | C44 | C46 | H75 | 150.4° | 174.5° |
| H74 | C44 | C46 | H76 | 90.8° | 65.5° |
| H74 | C44 | N16 | C41 | 17.8° | 22.5° |
| H74 | C44 | C45 | N19 | 45.3° | 107.7° |
| O15 | C45 | N19 | C50 | 11.4° | 5.9° |
| O15 | C45 | N19 | H81 | 168.6° | 173.4° |
| C47 | C46 | H75 | H76 | 118.3° | 120.1° |
| C46 | C47 | N17 | C48 | 179.0° | 179.8° |
| C46 | C47 | N17 | C49 | 179.1° | 180.0° |
| C46 | C47 | N17 | H77 | 0.9° | 0.0° |
| C46 | C47 | C48 | N18 | 178.8° | 180.0° |
| C46 | C47 | C48 | H78 | 1.2° | 0.1° |
| H75 | C46 | C47 | N17 | 64.3° | 25.0° |
| H75 | C46 | C47 | C48 | 116.9° | 154.7° |
| H76 | C46 | C47 | N17 | 176.8° | 145.1° |
| H76 | C46 | C47 | C48 | 2.0° | 34.6° |
| C47 | N17 | C49 | H77 | 180.0° | 179.9° |
| N17 | C47 | C48 | N18 | 0.1° | 0.2° |
| N17 | C47 | C48 | H78 | 179.9° | 179.8° |
| C47 | N17 | C49 | N18 | 0.2° | 0.1° |
| C47 | N17 | C49 | H79 | 179.8° | 180.0° |
| C48 | C47 | N17 | C49 | 0.1° | 0.2° |
| C48 | C47 | N17 | H77 | 179.9° | 179.7° |
| C47 | C48 | N18 | H78 | 180.0° | 180.0° |
| C47 | C48 | N18 | C49 | 0.2° | 0.2° |
| C47 | C48 | N18 | H80 | 179.8° | 180.0° |
| N17 | C49 | N18 | C48 | 0.3° | 0.0° |
| N17 | C49 | N18 | H79 | 180.0° | 179.9° |
| N17 | C49 | N18 | H80 | 179.7° | 179.9° |
| H77 | N17 | C49 | N18 | 179.8° | 179.8° |
| H77 | N17 | C49 | H79 | 0.3° | 0.0° |
| C48 | N18 | C49 | H80 | 180.0° | 179.9° |
| C48 | N18 | C49 | H79 | 179.7° | 179.8° |
| H78 | C48 | N18 | C49 | 179.8° | 179.9° |
| H78 | C48 | N18 | H80 | 0.2° | 0.0° |
| H79 | C49 | N18 | H80 | 0.3° | 0.0° |
| C50 | N19 | H81 | C45 | 180.0° | 179.2° |
| N19 | C50 | C51 | C52 | 116.8° | 118.6° |
| N19 | C50 | C51 | H82 | 121.0° | 119.6° |
| N19 | C50 | C52 | H82 | 122.1° | 121.7° |
| N19 | C50 | C51 | O16 | 47.2° | 51.2° |
| N19 | C50 | C52 | C53 | 156.1° | 64.9° |
| N19 | C50 | C52 | H83 | 35.2° | 55.0° |
| N19 | C50 | C52 | H84 | 82.9° | 175.0° |
| N19 | C50 | C51 | N23 | 132.5° | 128.8° |
| H81 | N19 | C50 | C51 | 55.0° | 115.2° |
| H81 | N19 | C50 | C52 | 63.1° | 3.6° |
| H81 | N19 | C50 | H82 | 175.5° | 125.1° |
| C51 | C50 | C52 | H82 | 122.3° | 122.0° |
| C50 | C51 | O16 | N23 | 179.7° | 180.0° |
| C51 | C50 | C52 | C53 | 88.2° | 178.8° |
| C51 | C50 | C52 | H83 | 150.9° | 61.3° |
| C51 | C50 | C52 | H84 | 32.7° | 58.7° |
| C50 | C51 | N23 | C56 | 179.4° | 176.8° |
| C50 | C51 | N23 | H94 | 0.6° | 3.1° |
| C51 | C50 | N19 | C45 | 125.0° | 65.5° |
| C52 | C50 | C51 | O16 | 69.6° | 67.4° |
| C50 | C52 | C53 | H83 | 120.9° | 119.9° |
| C50 | C52 | C53 | H84 | 120.9° | 120.1° |
| C50 | C52 | H83 | H84 | 117.0° | 120.1° |
| C50 | C52 | C53 | C54 | 162.8° | 179.9° |
| C50 | C52 | C53 | H85 | 77.1° | 60.1° |
| C50 | C52 | C53 | H86 | 42.7° | 59.9° |
| C52 | C50 | N19 | C45 | 117.0° | 175.8° |
| C52 | C50 | C51 | N23 | 110.7° | 112.6° |
| H82 | C50 | C51 | O16 | 168.2° | 170.8° |
| H82 | C50 | C52 | C53 | 34.1° | 56.7° |
| H82 | C50 | C52 | H83 | 86.9° | 176.7° |
| H82 | C50 | C52 | H84 | 155.0° | 63.3° |
| H82 | C50 | N19 | C45 | 4.5° | 54.3° |
| H82 | C50 | C51 | N23 | 11.4° | 9.2° |
| O16 | C51 | N23 | C56 | 0.2° | 3.2° |
| O16 | C51 | N23 | H94 | 179.8° | 176.9° |
| C53 | C52 | H83 | H84 | 117.1° | 120.0° |
| C52 | C53 | C54 | H85 | 120.1° | 120.0° |
| C52 | C53 | C54 | H86 | 120.1° | 120.0° |
| C52 | C53 | H85 | H86 | 119.7° | 120.0° |
| C52 | C53 | C54 | N20 | 56.3° | 179.9° |
| C52 | C53 | C54 | H87 | 176.8° | 60.1° |
| C52 | C53 | C54 | H88 | 64.2° | 60.0° |
| H83 | C52 | C53 | C54 | 41.9° | 60.0° |
| H83 | C52 | C53 | H85 | 162.0° | 179.9° |
| H83 | C52 | C53 | H86 | 78.3° | 60.0° |
| H84 | C52 | C53 | C54 | 76.3° | 60.0° |
| H84 | C52 | C53 | H85 | 43.8° | 60.0° |
| H84 | C52 | C53 | H86 | 163.6° | 180.0° |
| C54 | C53 | H85 | H86 | 119.6° | 120.0° |
| C53 | C54 | N20 | H87 | 120.6° | 120.0° |
| C53 | C54 | N20 | H88 | 120.5° | 119.9° |
| C53 | C54 | H87 | H88 | 118.4° | 120.0° |
| C53 | C54 | N20 | C55 | 72.5° | 180.0° |
| C53 | C54 | N20 | H89 | 107.5° | 0.0° |
| H85 | C53 | C54 | N20 | 63.8° | 60.0° |
| H85 | C53 | C54 | H87 | 56.7° | 180.0° |
| H85 | C53 | C54 | H88 | 175.7° | 60.0° |
| H86 | C53 | C54 | N20 | 176.4° | 60.0° |
| H86 | C53 | C54 | H87 | 63.0° | 60.0° |
| H86 | C53 | C54 | H88 | 55.9° | 180.0° |
| N20 | C54 | H87 | H88 | 118.3° | 120.0° |
| C54 | N20 | C55 | H89 | 180.0° | 180.0° |
| C54 | N20 | C55 | N21 | 1.5° | 0.0° |
| C54 | N20 | C55 | N22 | 178.7° | 180.0° |
| H87 | C54 | N20 | C55 | 48.1° | 60.0° |
| H87 | C54 | N20 | H89 | 131.9° | 120.0° |
| H88 | C54 | N20 | C55 | 167.0° | 60.1° |
| H88 | C54 | N20 | H89 | 13.0° | 120.0° |
| N20 | C55 | N21 | N22 | 179.8° | 179.9° |
| N20 | C55 | N21 | H90 | 179.7° | 0.0° |
| N20 | C55 | N21 | H91 | 0.3° | 180.0° |
| N20 | C55 | N22 | H92 | 179.8° | 0.1° |
| N20 | C55 | N22 | H93 | 0.2° | 180.0° |
| H89 | N20 | C55 | N21 | 178.5° | 180.0° |
| H89 | N20 | C55 | N22 | 1.2° | 0.0° |
| C55 | N21 | H90 | H91 | 180.0° | 179.9° |
| N21 | C55 | N22 | H92 | 0.0° | 179.9° |
| N21 | C55 | N22 | H93 | 180.0° | 0.1° |
| N22 | C55 | N21 | H90 | 0.0° | 180.0° |
| N22 | C55 | N21 | H91 | 180.0° | 0.1° |
| C55 | N22 | H92 | H93 | 180.0° | 179.8° |
| C56 | N23 | H94 | C51 | 180.0° | 179.9° |
| N23 | C56 | C57 | C58 | 126.6° | 119.9° |
| N23 | C56 | C57 | H95 | 116.5° | 120.2° |
| N23 | C56 | C58 | H95 | 115.7° | 120.0° |
| N23 | C56 | C57 | O17 | 54.9° | 20.0° |
| N23 | C56 | C58 | S4 | 73.9° | 161.4° |
| N23 | C56 | C58 | H96 | 46.0° | 41.2° |
| N23 | C56 | C58 | H97 | 166.3° | 78.5° |
| N23 | C56 | C57 | N24 | 124.2° | 160.0° |
| H94 | N23 | C56 | C57 | 91.2° | 85.7° |
| H94 | N23 | C56 | C58 | 37.6° | 34.2° |
| H94 | N23 | C56 | H95 | 152.8° | 154.1° |
| C57 | C56 | C58 | H95 | 116.8° | 119.9° |
| C56 | C57 | O17 | N24 | 179.0° | 180.0° |
| C57 | C56 | C58 | S4 | 158.7° | 78.6° |
| C57 | C56 | C58 | H96 | 81.4° | 161.3° |
| C57 | C56 | C58 | H97 | 38.8° | 41.5° |
| C56 | C57 | N24 | C59 | 164.1° | 180.0° |
| C56 | C57 | N24 | H98 | 15.9° | 0.0° |
| C57 | C56 | N23 | C51 | 88.8° | 94.4° |
| C58 | C56 | C57 | O17 | 71.7° | 100.0° |
| C56 | C58 | S4 | H96 | 119.9° | 120.1° |
| C56 | C58 | S4 | H97 | 119.9° | 119.9° |
| C56 | C58 | H96 | H97 | 120.4° | 119.7° |
| C56 | C58 | S4 | S2 | 70.1° | 128.8° |
| C58 | C56 | N23 | C51 | 142.4° | 145.7° |
| C58 | C56 | C57 | N24 | 109.3° | 80.1° |
| H95 | C56 | C57 | O17 | 171.5° | 140.2° |
| H95 | C56 | C58 | S4 | 41.9° | 41.4° |
| H95 | C56 | C58 | H96 | 161.7° | 78.8° |
| H95 | C56 | C58 | H97 | 78.0° | 161.4° |
| H95 | C56 | N23 | C51 | 27.2° | 25.8° |
| H95 | C56 | C57 | N24 | 7.6° | 39.8° |
| O17 | C57 | N24 | C59 | 15.0° | 0.0° |
| O17 | C57 | N24 | H98 | 165.0° | 180.0° |
| S4 | C58 | H96 | H97 | 120.4° | 120.1° |
| H96 | C58 | S4 | S2 | 170.1° | 111.1° |
| H97 | C58 | S4 | S2 | 49.8° | 8.9° |
| C59 | N24 | H98 | C57 | 180.0° | 180.0° |
| N24 | C59 | C60 | C61 | 127.7° | 120.0° |
| N24 | C59 | C60 | H99 | 116.5° | 120.0° |
| N24 | C59 | C61 | H99 | 117.7° | 120.0° |
| N24 | C59 | C60 | O18 | 77.9° | 0.0° |
| N24 | C59 | C61 | C62 | 161.1° | 64.6° |
| N24 | C59 | C61 | H100 | 77.6° | 55.4° |
| N24 | C59 | C61 | H101 | 39.8° | 175.5° |
| N24 | C59 | C60 | N25 | 102.4° | 180.0° |
| H98 | N24 | C59 | C60 | 96.9° | 95.0° |
| H98 | N24 | C59 | C61 | 136.5° | 25.0° |
| H98 | N24 | C59 | H99 | 19.2° | 145.0° |
| C60 | C59 | C61 | H99 | 115.8° | 120.0° |
| C59 | C60 | O18 | N25 | 179.7° | 180.0° |
| C60 | C59 | C61 | C62 | 34.6° | 175.4° |
| C60 | C59 | C61 | H100 | 155.9° | 64.6° |
| C60 | C59 | C61 | H101 | 86.7° | 55.5° |
| C59 | C60 | N25 | H109 | 179.7° | 0.0° |
| C59 | C60 | N25 | H110 | 0.3° | 180.0° |
| C60 | C59 | N24 | C57 | 83.1° | 85.0° |
| C61 | C59 | C60 | O18 | 49.8° | 120.1° |
| C59 | C61 | C62 | H100 | 121.3° | 120.0° |
| C59 | C61 | C62 | H101 | 121.3° | 120.0° |
| C59 | C61 | H100 | H101 | 115.9° | 120.1° |
| C59 | C61 | C62 | C63 | 46.8° | 174.3° |
| C59 | C61 | C62 | C64 | 170.7° | 65.7° |
| C59 | C61 | C62 | H102 | 72.2° | 54.4° |
| C61 | C59 | N24 | C57 | 43.5° | 155.0° |
| C61 | C59 | C60 | N25 | 129.9° | 60.0° |
| H99 | C59 | C60 | O18 | 165.5° | 120.0° |
| H99 | C59 | C61 | C62 | 81.2° | 55.5° |
| H99 | C59 | C61 | H100 | 40.1° | 175.5° |
| H99 | C59 | C61 | H101 | 157.5° | 64.5° |
| H99 | C59 | N24 | C57 | 160.7° | 35.0° |
| H99 | C59 | C60 | N25 | 14.1° | 60.0° |
| O18 | C60 | N25 | H109 | 0.0° | 179.9° |
| O18 | C60 | N25 | H110 | 180.0° | 0.0° |
| C62 | C61 | H100 | H101 | 115.9° | 120.0° |
| C61 | C62 | C63 | C64 | 123.7° | 120.0° |
| C61 | C62 | C63 | H102 | 118.9° | 120.0° |
| C61 | C62 | C64 | H102 | 116.9° | 120.1° |
| C61 | C62 | C63 | H103 | 180.0° | 175.0° |
| C61 | C62 | C63 | H104 | 60.0° | 55.0° |
| C61 | C62 | C63 | H105 | 60.0° | 64.9° |
| C61 | C62 | C64 | H106 | 180.0° | 60.0° |
| C61 | C62 | C64 | H107 | 60.0° | 180.0° |
| C61 | C62 | C64 | H108 | 60.0° | 60.0° |
| H100 | C61 | C62 | C63 | 74.5° | 54.3° |
| H100 | C61 | C62 | C64 | 49.4° | 174.3° |
| H100 | C61 | C62 | H102 | 166.5° | 65.6° |
| H101 | C61 | C62 | C63 | 168.0° | 65.7° |
| H101 | C61 | C62 | C64 | 68.0° | 54.3° |
| H101 | C61 | C62 | H102 | 49.1° | 174.4° |
| C63 | C62 | C64 | H102 | 117.3° | 119.9° |
| C62 | C63 | H103 | H104 | 120.0° | 120.0° |
| C62 | C63 | H103 | H105 | 120.0° | 120.0° |
| C62 | C63 | H104 | H105 | 119.9° | 120.0° |
| C63 | C62 | C64 | H106 | 54.3° | 179.9° |
| C63 | C62 | C64 | H107 | 65.8° | 60.0° |
| C63 | C62 | C64 | H108 | 174.3° | 60.0° |
| C64 | C62 | C63 | H103 | 56.3° | 64.9° |
| C64 | C62 | C63 | H104 | 176.3° | 175.0° |
| C64 | C62 | C63 | H105 | 63.7° | 55.1° |
| C62 | C64 | H106 | H107 | 120.0° | 119.9° |
| C62 | C64 | H106 | H108 | 120.0° | 120.1° |
| C62 | C64 | H107 | H108 | 120.0° | 120.0° |
| H102 | C62 | C63 | H103 | 61.1° | 55.0° |
| H102 | C62 | C63 | H104 | 58.9° | 65.0° |
| H102 | C62 | C63 | H105 | 178.9° | 175.0° |
| H102 | C62 | C64 | H106 | 63.1° | 60.0° |
| H102 | C62 | C64 | H107 | 176.9° | 60.0° |
| H102 | C62 | C64 | H108 | 56.9° | 179.9° |
| H103 | C63 | H104 | H105 | 120.0° | 120.0° |
| H106 | C64 | H107 | H108 | 119.9° | 120.0° |
| H109 | N25 | H110 | C60 | 180.0° | 180.0° |
