PRD_001225
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.47Å | 1.49Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| N1 | H2 | sing | 1.01Å | 1.00Å | |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | O1 | doub | 1.21Å | 1.23Å | |
| C7 | O2 | doub | 1.22Å | 1.24Å | |
| C7 | C3 | sing | 1.51Å | 1.40Å | |
| C3 | N2 | sing | 1.46Å | 1.48Å | |
| C3 | C4 | sing | 1.53Å | 1.49Å | |
| C4 | C5 | sing | 1.53Å | 1.50Å | |
| C5 | S2 | sing | 1.82Å | 1.70Å | |
| C5 | C6 | sing | 1.53Å | 1.52Å | |
| C6 | S1 | sing | 1.81Å | 1.69Å | |
| N2 | H5 | sing | 0.97Å | 1.00Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| N3 | C8 | sing | 1.47Å | 1.46Å | |
| N3 | H12 | sing | 0.97Å | 1.00Å | |
| C8 | C9 | sing | 1.50Å | 1.52Å | |
| C8 | C10 | sing | 1.53Å | 1.54Å | |
| C8 | H13 | sing | 1.10Å | 1.10Å | |
| C9 | O3 | doub | 1.22Å | 1.23Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C11 | C13 | sing | 1.53Å | 1.51Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C12 | H19 | sing | 1.09Å | 1.10Å | |
| C13 | H20 | sing | 1.09Å | 1.10Å | |
| C13 | H21 | sing | 1.09Å | 1.10Å | |
| C13 | H22 | sing | 1.09Å | 1.10Å | |
| N4 | C14 | sing | 1.47Å | 1.47Å | |
| N4 | H23 | sing | 0.97Å | 1.00Å | |
| C14 | C15 | sing | 1.51Å | 1.52Å | |
| C14 | H24 | sing | 1.09Å | 1.10Å | |
| C14 | H25 | sing | 1.09Å | 1.10Å | |
| C15 | O4 | doub | 1.22Å | 1.23Å | |
| N5 | C16 | sing | 1.47Å | 1.45Å | |
| N5 | H26 | sing | 0.97Å | 1.00Å | |
| C16 | C17 | sing | 1.50Å | 1.52Å | |
| C16 | C18 | sing | 1.53Å | 1.52Å | |
| C16 | H27 | sing | 1.09Å | 1.10Å | |
| C17 | O5 | doub | 1.23Å | 1.22Å | |
| C18 | C19 | sing | 1.53Å | 1.51Å | |
| C18 | H28 | sing | 1.09Å | 1.10Å | |
| C18 | H29 | sing | 1.09Å | 1.10Å | |
| C19 | C20 | sing | 1.53Å | 1.51Å | |
| C19 | H30 | sing | 1.09Å | 1.10Å | |
| C19 | H31 | sing | 1.09Å | 1.10Å | |
| C20 | N6 | sing | 1.46Å | 1.45Å | |
| C20 | H32 | sing | 1.09Å | 1.10Å | |
| C20 | H33 | sing | 1.09Å | 1.10Å | |
| N6 | C21 | sing | 1.37Å | 1.33Å | |
| N6 | H34 | sing | 0.97Å | 1.00Å | |
| C21 | N7 | sing | 1.33Å | 1.33Å | |
| C21 | N8 | doub | 1.33Å | 1.33Å | |
| N7 | H35 | sing | 0.97Å | 1.00Å | |
| N7 | H36 | sing | 0.97Å | 1.00Å | |
| N8 | H37 | sing | 0.97Å | 1.00Å | |
| N8 | H38 | sing | 0.97Å | 1.00Å | |
| N9 | C22 | sing | 1.46Å | 1.45Å | |
| N9 | H39 | sing | 0.99Å | 1.00Å | |
| C22 | C23 | sing | 1.51Å | 1.51Å | |
| C22 | H40 | sing | 1.10Å | 1.10Å | |
| C22 | H41 | sing | 1.08Å | 1.10Å | |
| C23 | O6 | doub | 1.21Å | 1.24Å | |
| N10 | C24 | sing | 1.47Å | 1.46Å | |
| N10 | H42 | sing | 0.97Å | 1.00Å | |
| C24 | C25 | sing | 1.51Å | 1.54Å | |
| C24 | C26 | sing | 1.53Å | 1.53Å | |
| C24 | H43 | sing | 1.09Å | 1.10Å | |
| C25 | O7 | doub | 1.21Å | 1.23Å | |
| C26 | S3 | sing | 1.81Å | 1.81Å | |
| C26 | H44 | sing | 1.09Å | 1.10Å | |
| C26 | H45 | sing | 1.09Å | 1.10Å | |
| N11 | C27 | sing | 1.47Å | 1.47Å | |
| N11 | H46 | sing | 0.97Å | 1.00Å | |
| C27 | C28 | sing | 1.51Å | 1.52Å | |
| C27 | C29 | sing | 1.53Å | 1.53Å | |
| C27 | H47 | sing | 1.09Å | 1.10Å | |
| C28 | O8 | doub | 1.21Å | 1.24Å | |
| C29 | C30 | sing | 1.53Å | 1.53Å | |
| C29 | H48 | sing | 1.09Å | 1.10Å | |
| C29 | H49 | sing | 1.09Å | 1.10Å | |
| C30 | C31 | sing | 1.51Å | 1.52Å | |
| C30 | H50 | sing | 1.09Å | 1.10Å | |
| C30 | H51 | sing | 1.09Å | 1.10Å | |
| C31 | O9 | doub | 1.21Å | 1.26Å | |
| C31 | O10 | sing | 1.34Å | 1.26Å | |
| O10 | H52 | sing | 0.97Å | 0.95Å | |
| N12 | C32 | sing | 1.47Å | 1.46Å | |
| N12 | H53 | sing | 0.97Å | 1.00Å | |
| C32 | C33 | sing | 1.51Å | 1.54Å | |
| C32 | C34 | sing | 1.53Å | 1.54Å | |
| C32 | H54 | sing | 1.09Å | 1.10Å | |
| C33 | O11 | doub | 1.21Å | 1.23Å | |
| C34 | C35 | sing | 1.51Å | 1.51Å | |
| C34 | H55 | sing | 1.09Å | 1.10Å | |
| C34 | H56 | sing | 1.09Å | 1.10Å | |
| C35 | O12 | doub | 1.21Å | 1.23Å | |
| C35 | N13 | sing | 1.35Å | 1.33Å | |
| N13 | H57 | sing | 0.97Å | 1.00Å | |
| N13 | H58 | sing | 0.97Å | 1.00Å | |
| N14 | C36 | sing | 1.46Å | 1.46Å | |
| N14 | H59 | sing | 0.97Å | 1.00Å | |
| C36 | C37 | sing | 1.51Å | 1.51Å | |
| C36 | C38 | sing | 1.53Å | 1.53Å | |
| C36 | H60 | sing | 1.09Å | 1.10Å | |
| C37 | O13 | doub | 1.21Å | 1.24Å | |
| C38 | C39 | sing | 1.51Å | 1.50Å | |
| C38 | H61 | sing | 1.09Å | 1.10Å | |
| C38 | H62 | sing | 1.09Å | 1.10Å | |
| C39 | N15 | sing | 1.34Å | 1.38Å | Aromatic |
| C39 | C40 | doub | 1.35Å | 1.36Å | Aromatic |
| N15 | C41 | doub | 1.31Å | 1.32Å | Aromatic |
| N15 | H63 | sing | 0.97Å | 1.00Å | |
| C40 | N16 | sing | 1.37Å | 1.38Å | Aromatic |
| C40 | H64 | sing | 1.08Å | 1.08Å | |
| C41 | N16 | sing | 1.35Å | 1.32Å | Aromatic |
| C41 | H65 | sing | 1.08Å | 1.08Å | |
| N16 | H66 | sing | 0.97Å | 1.00Å | |
| N17 | C42 | sing | 1.46Å | 1.46Å | |
| N17 | H67 | sing | 0.97Å | 1.00Å | |
| C42 | C43 | sing | 1.51Å | 1.54Å | |
| C42 | C44 | sing | 1.53Å | 1.53Å | |
| C42 | H68 | sing | 1.09Å | 1.10Å | |
| C43 | O14 | doub | 1.21Å | 1.22Å | |
| C44 | C45 | sing | 1.53Å | 1.52Å | |
| C44 | H69 | sing | 1.09Å | 1.10Å | |
| C44 | H70 | sing | 1.09Å | 1.10Å | |
| C45 | C46 | sing | 1.53Å | 1.52Å | |
| C45 | H71 | sing | 1.09Å | 1.10Å | |
| C45 | H72 | sing | 1.09Å | 1.10Å | |
| C46 | N18 | sing | 1.46Å | 1.45Å | |
| C46 | H73 | sing | 1.09Å | 1.10Å | |
| C46 | H74 | sing | 1.09Å | 1.10Å | |
| N18 | C47 | sing | 1.37Å | 1.33Å | |
| N18 | H75 | sing | 0.97Å | 1.00Å | |
| C47 | N19 | sing | 1.33Å | 1.33Å | |
| C47 | N20 | doub | 1.33Å | 1.32Å | |
| N19 | H76 | sing | 0.97Å | 1.00Å | |
| N19 | H77 | sing | 0.97Å | 1.00Å | |
| N20 | H78 | sing | 0.97Å | 1.00Å | |
| N20 | H79 | sing | 0.97Å | 1.00Å | |
| N21 | C48 | sing | 1.46Å | 1.47Å | |
| N21 | H80 | sing | 0.98Å | 1.00Å | |
| C48 | C49 | sing | 1.51Å | 1.53Å | |
| C48 | C50 | sing | 1.53Å | 1.53Å | |
| C48 | H81 | sing | 1.10Å | 1.10Å | |
| C49 | O15 | doub | 1.21Å | 1.23Å | |
| C50 | S4 | sing | 1.82Å | 1.80Å | |
| C50 | H82 | sing | 1.09Å | 1.10Å | |
| C50 | H83 | sing | 1.09Å | 1.10Å | |
| N22 | C51 | sing | 1.46Å | 1.46Å | |
| N22 | H84 | sing | 0.97Å | 1.00Å | |
| C51 | C52 | sing | 1.51Å | 1.53Å | |
| C51 | C53 | sing | 1.53Å | 1.53Å | |
| C51 | H85 | sing | 1.09Å | 1.10Å | |
| C52 | O16 | doub | 1.21Å | 1.23Å | |
| C53 | C54 | sing | 1.53Å | 1.53Å | |
| C53 | H86 | sing | 1.09Å | 1.10Å | |
| C53 | H87 | sing | 1.09Å | 1.10Å | |
| C54 | C55 | sing | 1.53Å | 1.51Å | |
| C54 | C56 | sing | 1.53Å | 1.52Å | |
| C54 | H88 | sing | 1.09Å | 1.10Å | |
| C55 | H89 | sing | 1.09Å | 1.10Å | |
| C55 | H90 | sing | 1.09Å | 1.10Å | |
| C55 | H91 | sing | 1.09Å | 1.10Å | |
| C56 | H92 | sing | 1.09Å | 1.10Å | |
| C56 | H93 | sing | 1.09Å | 1.10Å | |
| C56 | H94 | sing | 1.09Å | 1.10Å | |
| N23 | H95 | sing | 0.97Å | 1.00Å | |
| N23 | H96 | sing | 0.97Å | 1.00Å | |
| C2 | N2 | sing | 1.35Å | 1.34Å | |
| S1 | S4 | sing | 2.05Å | 2.01Å | |
| S2 | S3 | sing | 2.05Å | 2.03Å | |
| C7 | N3 | sing | 1.35Å | 1.34Å | |
| C9 | N4 | sing | 1.35Å | 1.33Å | |
| C15 | N5 | sing | 1.35Å | 1.33Å | |
| C17 | N9 | sing | 1.34Å | 1.33Å | |
| C23 | N10 | sing | 1.34Å | 1.33Å | |
| C25 | N11 | sing | 1.35Å | 1.33Å | |
| C28 | N12 | sing | 1.35Å | 1.34Å | |
| C33 | N14 | sing | 1.35Å | 1.34Å | |
| C37 | N17 | sing | 1.35Å | 1.33Å | |
| C43 | N21 | sing | 1.34Å | 1.33Å | |
| C49 | N22 | sing | 1.35Å | 1.33Å | |
| C52 | N23 | 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 | 111.2° | 109.5° |
| N1 | C1 | H3 | 109.0° | 109.5° |
| N1 | C1 | H4 | 109.0° | 109.4° |
| H1 | N1 | H2 | 109.5° | 111.0° |
| C2 | C1 | H3 | 109.0° | 109.5° |
| C2 | C1 | H4 | 109.0° | 109.5° |
| C1 | C2 | O1 | 119.9° | 120.0° |
| C1 | C2 | N2 | 116.7° | 120.0° |
| H3 | C1 | H4 | 109.5° | 109.4° |
| O1 | C2 | N2 | 123.4° | 120.0° |
| O2 | C7 | C3 | 121.5° | 119.4° |
| O2 | C7 | N3 | 122.4° | 119.7° |
| C7 | C3 | N2 | 106.3° | 108.6° |
| C7 | C3 | C4 | 109.4° | 109.2° |
| C7 | C3 | H6 | 109.5° | 109.1° |
| C3 | C7 | N3 | 116.0° | 120.8° |
| N2 | C3 | C4 | 115.0° | 110.5° |
| C3 | N2 | H5 | 119.1° | 120.0° |
| N2 | C3 | H6 | 108.4° | 109.6° |
| C3 | N2 | C2 | 121.8° | 120.0° |
| C3 | C4 | C5 | 120.3° | 110.9° |
| C4 | C3 | H6 | 108.3° | 109.8° |
| C3 | C4 | H7 | 106.7° | 109.3° |
| C3 | C4 | H8 | 106.7° | 109.4° |
| C4 | C5 | S2 | 112.6° | 109.3° |
| C4 | C5 | C6 | 110.5° | 110.1° |
| C5 | C4 | H7 | 106.7° | 109.2° |
| C5 | C4 | H8 | 106.7° | 109.3° |
| C4 | C5 | H9 | 108.9° | 110.1° |
| S2 | C5 | C6 | 109.4° | 109.1° |
| S2 | C5 | H9 | 106.6° | 108.8° |
| C5 | S2 | S3 | 95.9° | 103.2° |
| C5 | C6 | S1 | 111.5° | 109.2° |
| C6 | C5 | H9 | 108.7° | 109.4° |
| C5 | C6 | H10 | 109.0° | 109.6° |
| C5 | C6 | H11 | 109.0° | 109.8° |
| S1 | C6 | H10 | 108.9° | 109.3° |
| S1 | C6 | H11 | 109.0° | 109.5° |
| C6 | S1 | S4 | 107.4° | 102.7° |
| H5 | N2 | C2 | 119.1° | 120.0° |
| H7 | C4 | H8 | 109.5° | 108.7° |
| H10 | C6 | H11 | 109.5° | 109.5° |
| C8 | N3 | H12 | 117.9° | 120.3° |
| N3 | C8 | C9 | 111.0° | 110.1° |
| N3 | C8 | C10 | 110.3° | 109.7° |
| N3 | C8 | H13 | 110.3° | 108.6° |
| C8 | N3 | C7 | 124.1° | 119.4° |
| H12 | N3 | C7 | 118.0° | 120.3° |
| C9 | C8 | C10 | 106.3° | 110.6° |
| C9 | C8 | H13 | 109.5° | 108.9° |
| C8 | C9 | O3 | 120.2° | 119.1° |
| C8 | C9 | N4 | 116.5° | 121.8° |
| C10 | C8 | H13 | 109.3° | 108.9° |
| C8 | C10 | C11 | 120.7° | 109.5° |
| C8 | C10 | H14 | 106.6° | 109.5° |
| C8 | C10 | H15 | 106.6° | 109.4° |
| O3 | C9 | N4 | 123.3° | 119.1° |
| C11 | C10 | H14 | 106.6° | 109.5° |
| C11 | C10 | H15 | 106.6° | 109.5° |
| C10 | C11 | C12 | 109.2° | 109.5° |
| C10 | C11 | C13 | 110.0° | 109.5° |
| C10 | C11 | H16 | 109.1° | 109.5° |
| H14 | C10 | H15 | 109.5° | 109.4° |
| C12 | C11 | C13 | 109.9° | 109.5° |
| C12 | C11 | H16 | 109.2° | 109.5° |
| C11 | C12 | H17 | 109.5° | 109.5° |
| C11 | C12 | H18 | 109.5° | 109.5° |
| C11 | C12 | H19 | 109.5° | 109.5° |
| C13 | C11 | H16 | 109.4° | 109.5° |
| C11 | C13 | H20 | 109.5° | 109.5° |
| C11 | C13 | H21 | 109.5° | 109.5° |
| C11 | C13 | H22 | 109.5° | 109.5° |
| H17 | C12 | H18 | 109.4° | 109.5° |
| H17 | C12 | H19 | 109.5° | 109.5° |
| H18 | C12 | H19 | 109.5° | 109.4° |
| H20 | C13 | H21 | 109.4° | 109.5° |
| H20 | C13 | H22 | 109.5° | 109.5° |
| H21 | C13 | H22 | 109.4° | 109.5° |
| C14 | N4 | H23 | 119.0° | 118.9° |
| N4 | C14 | C15 | 114.9° | 108.6° |
| N4 | C14 | H24 | 108.1° | 109.6° |
| N4 | C14 | H25 | 108.1° | 109.2° |
| C14 | N4 | C9 | 122.1° | 119.5° |
| H23 | N4 | C9 | 119.0° | 121.6° |
| C15 | C14 | H24 | 108.1° | 109.9° |
| C15 | C14 | H25 | 108.1° | 109.6° |
| C14 | C15 | O4 | 121.3° | 118.8° |
| C14 | C15 | N5 | 115.6° | 120.2° |
| H24 | C14 | H25 | 109.4° | 110.0° |
| O4 | C15 | N5 | 123.1° | 121.0° |
| C16 | N5 | H26 | 119.0° | 119.7° |
| N5 | C16 | C17 | 107.9° | 108.5° |
| N5 | C16 | C18 | 110.7° | 107.7° |
| N5 | C16 | H27 | 110.0° | 108.5° |
| C16 | N5 | C15 | 122.0° | 120.1° |
| H26 | N5 | C15 | 119.0° | 120.2° |
| C17 | C16 | C18 | 109.8° | 112.4° |
| C17 | C16 | H27 | 109.2° | 109.9° |
| C16 | C17 | O5 | 120.2° | 117.4° |
| C16 | C17 | N9 | 116.0° | 126.1° |
| C18 | C16 | H27 | 109.2° | 109.7° |
| C16 | C18 | C19 | 112.7° | 109.4° |
| C16 | C18 | H28 | 108.6° | 109.5° |
| C16 | C18 | H29 | 108.7° | 109.5° |
| O5 | C17 | N9 | 123.8° | 116.5° |
| C19 | C18 | H28 | 108.7° | 109.5° |
| C19 | C18 | H29 | 108.7° | 109.4° |
| C18 | C19 | C20 | 110.7° | 109.4° |
| C18 | C19 | H30 | 109.2° | 109.5° |
| C18 | C19 | H31 | 109.2° | 109.4° |
| H28 | C18 | H29 | 109.5° | 109.5° |
| C20 | C19 | H30 | 109.2° | 109.5° |
| C20 | C19 | H31 | 109.2° | 109.5° |
| C19 | C20 | N6 | 112.5° | 109.5° |
| C19 | C20 | H32 | 108.7° | 109.5° |
| C19 | C20 | H33 | 108.7° | 109.5° |
| H30 | C19 | H31 | 109.5° | 109.5° |
| N6 | C20 | H32 | 108.7° | 109.5° |
| N6 | C20 | H33 | 108.7° | 109.4° |
| C20 | N6 | C21 | 123.8° | 120.0° |
| C20 | N6 | H34 | 118.1° | 120.0° |
| H32 | C20 | H33 | 109.5° | 109.5° |
| C21 | N6 | H34 | 118.1° | 120.0° |
| N6 | C21 | N7 | 120.1° | 120.0° |
| N6 | C21 | N8 | 120.2° | 120.0° |
| N7 | C21 | N8 | 119.7° | 120.0° |
| C21 | N7 | H35 | 120.0° | 120.0° |
| C21 | N7 | H36 | 120.0° | 120.0° |
| C21 | N8 | H37 | 120.0° | 119.9° |
| C21 | N8 | H38 | 120.0° | 120.0° |
| H35 | N7 | H36 | 120.0° | 120.0° |
| H37 | N8 | H38 | 120.0° | 120.0° |
| C22 | N9 | H39 | 118.7° | 116.9° |
| N9 | C22 | C23 | 112.0° | 108.9° |
| N9 | C22 | H40 | 108.8° | 108.8° |
| N9 | C22 | H41 | 108.9° | 112.1° |
| C22 | N9 | C17 | 122.7° | 126.5° |
| H39 | N9 | C17 | 118.7° | 116.7° |
| C23 | C22 | H40 | 108.8° | 108.1° |
| C23 | C22 | H41 | 108.8° | 110.9° |
| C22 | C23 | O6 | 120.3° | 119.9° |
| C22 | C23 | N10 | 116.1° | 120.3° |
| H40 | C22 | H41 | 109.4° | 107.9° |
| O6 | C23 | N10 | 123.6° | 119.8° |
| C24 | N10 | H42 | 118.4° | 119.8° |
| N10 | C24 | C25 | 115.3° | 108.9° |
| N10 | C24 | C26 | 108.9° | 108.9° |
| N10 | C24 | H43 | 108.2° | 109.9° |
| C24 | N10 | C23 | 123.1° | 120.4° |
| H42 | N10 | C23 | 118.4° | 119.8° |
| C25 | C24 | C26 | 109.8° | 108.9° |
| C25 | C24 | H43 | 107.1° | 110.0° |
| C24 | C25 | O7 | 120.2° | 120.0° |
| C24 | C25 | N11 | 117.7° | 119.8° |
| C26 | C24 | H43 | 107.2° | 110.2° |
| C24 | C26 | S3 | 112.4° | 110.1° |
| C24 | C26 | H44 | 108.8° | 109.5° |
| C24 | C26 | H45 | 108.7° | 109.5° |
| O7 | C25 | N11 | 122.1° | 120.2° |
| S3 | C26 | H44 | 108.7° | 109.3° |
| S3 | C26 | H45 | 108.7° | 109.4° |
| C26 | S3 | S2 | 103.8° | 102.7° |
| H44 | C26 | H45 | 109.5° | 109.0° |
| C27 | N11 | H46 | 119.2° | 119.8° |
| N11 | C27 | C28 | 110.7° | 109.2° |
| N11 | C27 | C29 | 111.1° | 109.6° |
| N11 | C27 | H47 | 109.8° | 109.5° |
| C27 | N11 | C25 | 121.6° | 120.5° |
| H46 | N11 | C25 | 119.2° | 119.7° |
| C28 | C27 | C29 | 107.3° | 109.5° |
| C28 | C27 | H47 | 109.0° | 109.4° |
| C27 | C28 | O8 | 120.1° | 119.9° |
| C27 | C28 | N12 | 116.5° | 120.4° |
| C29 | C27 | H47 | 108.9° | 109.5° |
| C27 | C29 | C30 | 115.3° | 109.5° |
| C27 | C29 | H48 | 108.0° | 109.5° |
| C27 | C29 | H49 | 108.0° | 109.5° |
| O8 | C28 | N12 | 123.4° | 119.7° |
| C30 | C29 | H48 | 108.0° | 109.5° |
| C30 | C29 | H49 | 108.0° | 109.5° |
| C29 | C30 | C31 | 114.1° | 109.5° |
| C29 | C30 | H50 | 108.3° | 109.5° |
| C29 | C30 | H51 | 108.3° | 109.5° |
| H48 | C29 | H49 | 109.5° | 109.4° |
| C31 | C30 | H50 | 108.3° | 109.4° |
| C31 | C30 | H51 | 108.3° | 109.5° |
| C30 | C31 | O9 | 119.7° | 120.0° |
| C30 | C31 | O10 | 117.8° | 120.0° |
| H50 | C30 | H51 | 109.5° | 109.5° |
| O9 | C31 | O10 | 122.4° | 120.0° |
| C31 | O10 | H52 | 109.5° | 117.0° |
| C32 | N12 | H53 | 119.2° | 119.6° |
| N12 | C32 | C33 | 111.5° | 109.5° |
| N12 | C32 | C34 | 108.7° | 109.2° |
| N12 | C32 | H54 | 108.9° | 109.7° |
| C32 | N12 | C28 | 121.7° | 120.1° |
| H53 | N12 | C28 | 119.1° | 120.3° |
| C33 | C32 | C34 | 111.6° | 109.2° |
| C33 | C32 | H54 | 108.0° | 109.8° |
| C32 | C33 | O11 | 120.7° | 119.1° |
| C32 | C33 | N14 | 115.9° | 121.0° |
| C34 | C32 | H54 | 108.0° | 109.4° |
| C32 | C34 | C35 | 113.7° | 109.5° |
| C32 | C34 | H55 | 108.4° | 109.4° |
| C32 | C34 | H56 | 108.4° | 109.5° |
| O11 | C33 | N14 | 123.5° | 119.9° |
| C35 | C34 | H55 | 108.4° | 109.5° |
| C35 | C34 | H56 | 108.4° | 109.5° |
| C34 | C35 | O12 | 121.4° | 120.0° |
| C34 | C35 | N13 | 116.1° | 120.0° |
| H55 | C34 | H56 | 109.4° | 109.4° |
| O12 | C35 | N13 | 122.5° | 120.0° |
| C35 | N13 | H57 | 120.0° | 120.0° |
| C35 | N13 | H58 | 120.0° | 120.0° |
| H57 | N13 | H58 | 120.0° | 120.0° |
| C36 | N14 | H59 | 118.1° | 120.4° |
| N14 | C36 | C37 | 110.1° | 110.6° |
| N14 | C36 | C38 | 111.5° | 109.4° |
| N14 | C36 | H60 | 110.1° | 109.3° |
| C36 | N14 | C33 | 123.6° | 119.4° |
| H59 | N14 | C33 | 118.2° | 120.2° |
| C37 | C36 | C38 | 106.5° | 109.0° |
| C37 | C36 | H60 | 109.4° | 109.3° |
| C36 | C37 | O13 | 120.9° | 119.5° |
| C36 | C37 | N17 | 115.4° | 120.5° |
| C38 | C36 | H60 | 109.1° | 109.3° |
| C36 | C38 | C39 | 114.3° | 109.5° |
| C36 | C38 | H61 | 108.3° | 109.5° |
| C36 | C38 | H62 | 108.3° | 109.5° |
| O13 | C37 | N17 | 123.6° | 120.0° |
| C39 | C38 | H61 | 108.3° | 109.5° |
| C39 | C38 | H62 | 108.3° | 109.4° |
| C38 | C39 | N15 | 122.8° | 125.9° |
| C38 | C39 | C40 | 130.9° | 126.0° |
| H61 | C38 | H62 | 109.5° | 109.5° |
| N15 | C39 | C40 | 106.2° | 108.1° |
| C39 | N15 | C41 | 109.2° | 109.2° |
| C39 | N15 | H63 | 125.4° | 125.4° |
| C39 | C40 | N16 | 107.2° | 106.8° |
| C39 | C40 | H64 | 126.4° | 126.6° |
| C41 | N15 | H63 | 125.4° | 125.4° |
| N15 | C41 | N16 | 108.5° | 108.7° |
| N15 | C41 | H65 | 125.7° | 125.6° |
| N16 | C40 | H64 | 126.4° | 126.6° |
| C40 | N16 | C41 | 108.8° | 107.2° |
| C40 | N16 | H66 | 125.6° | 126.4° |
| N16 | C41 | H65 | 125.8° | 125.7° |
| C41 | N16 | H66 | 125.6° | 126.4° |
| C42 | N17 | H67 | 119.2° | 119.4° |
| N17 | C42 | C43 | 112.9° | 109.7° |
| N17 | C42 | C44 | 109.8° | 108.8° |
| N17 | C42 | H68 | 108.5° | 110.1° |
| C42 | N17 | C37 | 121.5° | 121.0° |
| H67 | N17 | C37 | 119.3° | 119.6° |
| C43 | C42 | C44 | 110.3° | 109.5° |
| C43 | C42 | H68 | 107.5° | 109.4° |
| C42 | C43 | O14 | 120.0° | 118.8° |
| C42 | C43 | N21 | 118.4° | 120.0° |
| C44 | C42 | H68 | 107.6° | 109.4° |
| C42 | C44 | C45 | 112.8° | 109.5° |
| C42 | C44 | H69 | 108.6° | 109.5° |
| C42 | C44 | H70 | 108.7° | 109.5° |
| O14 | C43 | N21 | 121.6° | 121.2° |
| C45 | C44 | H69 | 108.6° | 109.4° |
| C45 | C44 | H70 | 108.6° | 109.5° |
| C44 | C45 | C46 | 111.6° | 109.5° |
| C44 | C45 | H71 | 108.9° | 109.4° |
| C44 | C45 | H72 | 108.9° | 109.5° |
| H69 | C44 | H70 | 109.5° | 109.5° |
| C46 | C45 | H71 | 108.9° | 109.5° |
| C46 | C45 | H72 | 108.9° | 109.5° |
| C45 | C46 | N18 | 109.4° | 109.5° |
| C45 | C46 | H73 | 109.5° | 109.5° |
| C45 | C46 | H74 | 109.5° | 109.5° |
| H71 | C45 | H72 | 109.5° | 109.5° |
| N18 | C46 | H73 | 109.5° | 109.5° |
| N18 | C46 | H74 | 109.5° | 109.5° |
| C46 | N18 | C47 | 124.3° | 120.0° |
| C46 | N18 | H75 | 117.9° | 120.0° |
| H73 | C46 | H74 | 109.5° | 109.4° |
| C47 | N18 | H75 | 117.9° | 120.0° |
| N18 | C47 | N19 | 120.9° | 120.0° |
| N18 | C47 | N20 | 119.4° | 120.0° |
| N19 | C47 | N20 | 119.7° | 120.0° |
| C47 | N19 | H76 | 120.0° | 120.0° |
| C47 | N19 | H77 | 120.0° | 120.0° |
| C47 | N20 | H78 | 120.0° | 120.0° |
| C47 | N20 | H79 | 120.0° | 120.1° |
| H76 | N19 | H77 | 120.0° | 120.0° |
| H78 | N20 | H79 | 120.0° | 120.0° |
| C48 | N21 | H80 | 119.6° | 117.4° |
| N21 | C48 | C49 | 113.9° | 110.4° |
| N21 | C48 | C50 | 110.6° | 111.7° |
| N21 | C48 | H81 | 107.8° | 108.6° |
| C48 | N21 | C43 | 120.7° | 123.5° |
| H80 | N21 | C43 | 119.6° | 119.2° |
| C49 | C48 | C50 | 110.2° | 109.6° |
| C49 | C48 | H81 | 107.0° | 108.2° |
| C48 | C49 | O15 | 119.9° | 120.0° |
| C48 | C49 | N22 | 117.4° | 120.0° |
| C50 | C48 | H81 | 107.0° | 108.1° |
| C48 | C50 | S4 | 114.8° | 109.2° |
| C48 | C50 | H82 | 108.1° | 109.3° |
| C48 | C50 | H83 | 108.1° | 110.6° |
| O15 | C49 | N22 | 122.7° | 120.0° |
| S4 | C50 | H82 | 108.1° | 108.9° |
| S4 | C50 | H83 | 108.1° | 109.6° |
| C50 | S4 | S1 | 108.7° | 103.0° |
| H82 | C50 | H83 | 109.5° | 109.2° |
| C51 | N22 | H84 | 119.0° | 120.0° |
| N22 | C51 | C52 | 110.6° | 109.5° |
| N22 | C51 | C53 | 109.7° | 109.5° |
| N22 | C51 | H85 | 109.6° | 109.5° |
| C51 | N22 | C49 | 122.0° | 120.0° |
| H84 | N22 | C49 | 119.0° | 120.0° |
| C52 | C51 | C53 | 109.5° | 109.5° |
| C52 | C51 | H85 | 108.7° | 109.5° |
| C51 | C52 | O16 | 119.9° | 119.9° |
| C51 | C52 | N23 | 116.9° | 120.0° |
| C53 | C51 | H85 | 108.7° | 109.4° |
| C51 | C53 | C54 | 119.1° | 109.5° |
| C51 | C53 | H86 | 107.0° | 109.4° |
| C51 | C53 | H87 | 107.0° | 109.5° |
| O16 | C52 | N23 | 123.2° | 120.0° |
| C54 | C53 | H86 | 107.0° | 109.5° |
| C54 | C53 | H87 | 107.0° | 109.5° |
| C53 | C54 | C55 | 112.0° | 109.5° |
| C53 | C54 | C56 | 109.8° | 109.5° |
| C53 | C54 | H88 | 108.0° | 109.5° |
| H86 | C53 | H87 | 109.4° | 109.5° |
| C55 | C54 | C56 | 110.6° | 109.5° |
| C55 | C54 | H88 | 108.3° | 109.4° |
| C54 | C55 | H89 | 109.5° | 109.5° |
| C54 | C55 | H90 | 109.5° | 109.5° |
| C54 | C55 | H91 | 109.5° | 109.5° |
| C56 | C54 | H88 | 108.1° | 109.5° |
| C54 | C56 | H92 | 109.5° | 109.5° |
| C54 | C56 | H93 | 109.4° | 109.5° |
| C54 | C56 | H94 | 109.5° | 109.5° |
| H89 | C55 | H90 | 109.4° | 109.5° |
| H89 | C55 | H91 | 109.5° | 109.4° |
| H90 | C55 | H91 | 109.4° | 109.5° |
| H92 | C56 | H93 | 109.4° | 109.4° |
| H92 | C56 | H94 | 109.4° | 109.5° |
| H93 | C56 | H94 | 109.5° | 109.4° |
| H95 | N23 | H96 | 120.0° | 120.0° |
| H95 | N23 | C52 | 120.0° | 120.0° |
| H96 | N23 | C52 | 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 | 120.2° | 120.1° |
| N1 | C1 | C2 | H4 | 120.2° | 119.9° |
| N1 | C1 | H3 | H4 | 119.2° | 119.9° |
| N1 | C1 | C2 | O1 | 107.2° | 0.0° |
| N1 | C1 | C2 | N2 | 73.4° | 180.0° |
| H1 | N1 | C1 | C2 | 180.0° | 56.0° |
| H1 | N1 | C1 | H3 | 59.8° | 176.1° |
| H1 | N1 | C1 | H4 | 59.7° | 64.0° |
| H2 | N1 | C1 | C2 | 60.0° | 180.0° |
| H2 | N1 | C1 | H3 | 60.3° | 59.9° |
| H2 | N1 | C1 | H4 | 179.8° | 60.0° |
| C2 | C1 | H3 | H4 | 119.2° | 120.0° |
| C1 | C2 | O1 | N2 | 179.3° | 180.0° |
| C1 | C2 | N2 | C3 | 177.5° | 180.0° |
| C1 | C2 | N2 | H5 | 2.5° | 0.0° |
| H3 | C1 | C2 | O1 | 13.0° | 120.0° |
| H3 | C1 | C2 | N2 | 166.3° | 60.0° |
| H4 | C1 | C2 | O1 | 132.5° | 120.0° |
| H4 | C1 | C2 | N2 | 46.8° | 60.0° |
| O1 | C2 | N2 | C3 | 3.1° | 0.0° |
| O1 | C2 | N2 | H5 | 176.8° | 180.0° |
| O2 | C7 | C3 | N3 | 179.9° | 178.3° |
| O2 | C7 | C3 | N2 | 33.4° | 42.0° |
| O2 | C7 | C3 | C4 | 91.2° | 78.5° |
| O2 | C7 | C3 | H6 | 150.3° | 161.5° |
| O2 | C7 | N3 | C8 | 1.8° | 10.6° |
| O2 | C7 | N3 | H12 | 178.2° | 169.0° |
| C7 | C3 | N2 | C4 | 121.1° | 119.7° |
| C7 | C3 | N2 | H6 | 117.6° | 119.2° |
| C7 | C3 | C4 | H6 | 119.3° | 119.6° |
| C7 | C3 | C4 | C5 | 56.3° | 160.9° |
| C7 | C3 | N2 | H5 | 18.9° | 94.7° |
| C7 | C3 | C4 | H7 | 65.2° | 40.4° |
| C7 | C3 | C4 | H8 | 177.9° | 78.5° |
| C3 | C7 | N3 | C8 | 178.2° | 167.7° |
| C3 | C7 | N3 | H12 | 1.7° | 12.7° |
| C7 | C3 | N2 | C2 | 161.2° | 85.3° |
| N2 | C3 | C4 | H6 | 121.3° | 121.0° |
| N2 | C3 | C4 | C5 | 63.1° | 41.5° |
| C3 | N2 | H5 | C2 | 180.0° | 180.0° |
| N2 | C3 | C4 | H7 | 175.4° | 79.0° |
| N2 | C3 | C4 | H8 | 58.4° | 162.1° |
| N2 | C3 | C7 | N3 | 146.5° | 136.3° |
| C3 | C4 | C5 | H7 | 121.5° | 120.6° |
| C3 | C4 | C5 | H8 | 121.5° | 120.7° |
| C3 | C4 | C5 | S2 | 144.8° | 179.3° |
| C3 | C4 | C5 | C6 | 92.6° | 60.7° |
| C4 | C3 | N2 | H5 | 102.2° | 25.0° |
| C3 | C4 | H7 | H8 | 115.1° | 119.3° |
| C3 | C4 | C5 | H9 | 26.7° | 59.9° |
| C4 | C3 | N2 | C2 | 77.7° | 155.0° |
| C4 | C3 | C7 | N3 | 88.8° | 103.1° |
| C4 | C5 | S2 | C6 | 123.3° | 120.5° |
| C4 | C5 | S2 | H9 | 119.3° | 120.3° |
| C4 | C5 | C6 | H9 | 119.4° | 121.1° |
| C4 | C5 | C6 | S1 | 158.9° | 179.8° |
| C5 | C4 | C3 | H6 | 175.6° | 79.5° |
| C5 | C4 | H7 | H8 | 115.1° | 119.2° |
| C4 | C5 | C6 | H10 | 80.8° | 60.4° |
| C4 | C5 | C6 | H11 | 38.6° | 59.8° |
| C4 | C5 | S2 | S3 | 71.6° | 63.3° |
| S2 | C5 | C6 | H9 | 116.1° | 118.9° |
| S2 | C5 | C6 | S1 | 76.6° | 60.1° |
| S2 | C5 | C4 | H7 | 23.3° | 58.8° |
| S2 | C5 | C4 | H8 | 93.7° | 60.0° |
| S2 | C5 | C6 | H10 | 43.7° | 59.6° |
| S2 | C5 | C6 | H11 | 163.1° | 179.8° |
| C5 | S2 | S3 | C26 | 82.7° | 164.0° |
| C5 | C6 | S1 | H10 | 120.3° | 119.8° |
| C5 | C6 | S1 | H11 | 120.3° | 120.2° |
| C6 | C5 | C4 | H7 | 145.9° | 178.7° |
| C6 | C5 | C4 | H8 | 29.0° | 59.9° |
| C5 | C6 | H10 | H11 | 119.1° | 120.4° |
| C5 | C6 | S1 | S4 | 170.1° | 145.3° |
| C6 | C5 | S2 | S3 | 165.1° | 57.2° |
| S1 | C6 | C5 | H9 | 39.5° | 58.7° |
| S1 | C6 | H10 | H11 | 119.1° | 120.0° |
| C6 | S1 | S4 | C50 | 77.8° | 122.4° |
| H5 | N2 | C3 | H6 | 136.5° | 146.2° |
| H6 | C3 | C4 | H7 | 54.1° | 160.0° |
| H6 | C3 | C4 | H8 | 62.9° | 41.1° |
| H6 | C3 | N2 | C2 | 43.6° | 33.9° |
| H6 | C3 | C7 | N3 | 29.7° | 16.9° |
| H7 | C4 | C5 | H9 | 94.8° | 60.6° |
| H8 | C4 | C5 | H9 | 148.3° | 179.4° |
| H9 | C5 | C6 | H10 | 159.7° | 178.4° |
| H9 | C5 | C6 | H11 | 80.8° | 61.3° |
| H9 | C5 | S2 | S3 | 47.7° | 176.5° |
| H10 | C6 | S1 | S4 | 69.7° | 94.9° |
| H11 | C6 | S1 | S4 | 49.7° | 25.1° |
| C8 | N3 | H12 | C7 | 180.0° | 179.6° |
| N3 | C8 | C9 | C10 | 120.0° | 121.4° |
| N3 | C8 | C9 | H13 | 122.0° | 119.0° |
| N3 | C8 | C10 | H13 | 121.4° | 118.7° |
| N3 | C8 | C9 | O3 | 25.5° | 97.5° |
| N3 | C8 | C10 | C11 | 77.9° | 65.0° |
| N3 | C8 | C10 | H14 | 43.7° | 55.0° |
| N3 | C8 | C10 | H15 | 160.6° | 175.0° |
| N3 | C8 | C9 | N4 | 156.0° | 82.1° |
| H12 | N3 | C8 | C9 | 50.2° | 86.0° |
| H12 | N3 | C8 | C10 | 67.4° | 35.9° |
| H12 | N3 | C8 | H13 | 171.8° | 154.8° |
| C9 | C8 | C10 | H13 | 118.1° | 119.6° |
| C8 | C9 | O3 | N4 | 178.4° | 179.7° |
| C9 | C8 | C10 | C11 | 161.7° | 173.3° |
| C9 | C8 | C10 | H14 | 76.8° | 66.7° |
| C9 | C8 | C10 | H15 | 40.1° | 53.3° |
| C8 | C9 | N4 | C14 | 170.4° | 179.0° |
| C8 | C9 | N4 | H23 | 9.6° | 0.2° |
| C9 | C8 | N3 | C7 | 129.7° | 93.6° |
| C10 | C8 | C9 | O3 | 94.5° | 141.0° |
| C8 | C10 | C11 | H14 | 121.5° | 120.0° |
| C8 | C10 | C11 | H15 | 121.6° | 120.0° |
| C8 | C10 | H14 | H15 | 115.0° | 119.9° |
| C8 | C10 | C11 | C12 | 179.1° | 175.0° |
| C8 | C10 | C11 | C13 | 58.3° | 65.0° |
| C8 | C10 | C11 | H16 | 61.7° | 55.0° |
| C10 | C8 | N3 | C7 | 112.6° | 144.4° |
| C10 | C8 | C9 | N4 | 84.0° | 39.3° |
| H13 | C8 | C9 | O3 | 147.5° | 21.4° |
| H13 | C8 | C10 | C11 | 43.6° | 53.7° |
| H13 | C8 | C10 | H14 | 165.2° | 173.7° |
| H13 | C8 | C10 | H15 | 78.0° | 66.3° |
| H13 | C8 | N3 | C7 | 8.2° | 25.5° |
| H13 | C8 | C9 | N4 | 34.0° | 158.9° |
| O3 | C9 | N4 | C14 | 8.0° | 0.7° |
| O3 | C9 | N4 | H23 | 172.0° | 179.9° |
| C11 | C10 | H14 | H15 | 114.9° | 120.0° |
| C10 | C11 | C12 | C13 | 120.8° | 120.0° |
| C10 | C11 | C12 | H16 | 119.3° | 120.0° |
| C10 | C11 | C13 | H16 | 119.9° | 120.0° |
| C10 | C11 | C12 | H17 | 180.0° | 60.0° |
| C10 | C11 | C12 | H18 | 60.0° | 180.0° |
| C10 | C11 | C12 | H19 | 60.0° | 60.0° |
| C10 | C11 | C13 | H20 | 180.0° | 60.0° |
| C10 | C11 | C13 | H21 | 60.0° | 60.0° |
| C10 | C11 | C13 | H22 | 60.0° | 180.0° |
| H14 | C10 | C11 | C12 | 59.4° | 55.0° |
| H14 | C10 | C11 | C13 | 179.9° | 175.0° |
| H14 | C10 | C11 | H16 | 59.9° | 65.0° |
| H15 | C10 | C11 | C12 | 57.5° | 65.0° |
| H15 | C10 | C11 | C13 | 63.2° | 55.0° |
| H15 | C10 | C11 | H16 | 176.8° | 175.0° |
| C12 | C11 | C13 | H16 | 119.9° | 120.0° |
| C11 | C12 | H17 | H18 | 120.0° | 120.0° |
| C11 | C12 | H17 | H19 | 120.0° | 120.0° |
| C11 | C12 | H18 | H19 | 120.0° | 120.0° |
| C12 | C11 | C13 | H20 | 59.7° | 60.0° |
| C12 | C11 | C13 | H21 | 60.3° | 180.0° |
| C12 | C11 | C13 | H22 | 179.7° | 60.0° |
| C13 | C11 | C12 | H17 | 59.3° | 60.0° |
| C13 | C11 | C12 | H18 | 179.2° | 60.0° |
| C13 | C11 | C12 | H19 | 60.8° | 180.0° |
| C11 | C13 | H20 | H21 | 120.0° | 120.0° |
| C11 | C13 | H20 | H22 | 120.0° | 120.0° |
| C11 | C13 | H21 | H22 | 120.0° | 120.0° |
| H16 | C11 | C12 | H17 | 60.7° | 180.0° |
| H16 | C11 | C12 | H18 | 59.2° | 60.0° |
| H16 | C11 | C12 | H19 | 179.3° | 60.0° |
| H16 | C11 | C13 | H20 | 60.1° | 180.0° |
| H16 | C11 | C13 | H21 | 179.9° | 60.0° |
| H16 | C11 | C13 | H22 | 59.9° | 60.0° |
| H17 | C12 | H18 | H19 | 120.0° | 120.0° |
| H20 | C13 | H21 | H22 | 120.0° | 120.0° |
| C14 | N4 | H23 | C9 | 180.0° | 179.2° |
| N4 | C14 | C15 | H24 | 120.8° | 119.8° |
| N4 | C14 | C15 | H25 | 120.8° | 119.2° |
| N4 | C14 | H24 | H25 | 117.5° | 120.1° |
| N4 | C14 | C15 | O4 | 13.8° | 27.3° |
| N4 | C14 | C15 | N5 | 167.8° | 153.0° |
| H23 | N4 | C14 | C15 | 79.9° | 90.8° |
| H23 | N4 | C14 | H24 | 40.9° | 149.2° |
| H23 | N4 | C14 | H25 | 159.2° | 28.6° |
| C15 | C14 | H24 | H25 | 117.5° | 120.7° |
| C14 | C15 | O4 | N5 | 178.3° | 179.8° |
| C14 | C15 | N5 | C16 | 175.7° | 170.9° |
| C14 | C15 | N5 | H26 | 4.3° | 9.6° |
| C15 | C14 | N4 | C9 | 100.1° | 88.4° |
| H24 | C14 | C15 | O4 | 107.0° | 92.5° |
| H24 | C14 | N4 | C9 | 139.1° | 31.6° |
| H24 | C14 | C15 | N5 | 71.4° | 87.2° |
| H25 | C14 | C15 | O4 | 134.6° | 146.4° |
| H25 | C14 | N4 | C9 | 20.7° | 152.1° |
| H25 | C14 | C15 | N5 | 47.0° | 33.8° |
| O4 | C15 | N5 | C16 | 5.9° | 9.4° |
| O4 | C15 | N5 | H26 | 174.1° | 170.2° |
| C16 | N5 | H26 | C15 | 180.0° | 179.5° |
| N5 | C16 | C17 | C18 | 120.7° | 119.0° |
| N5 | C16 | C17 | H27 | 119.6° | 118.5° |
| N5 | C16 | C18 | H27 | 121.3° | 117.9° |
| N5 | C16 | C17 | O5 | 52.0° | 11.2° |
| N5 | C16 | C18 | C19 | 68.3° | 65.0° |
| N5 | C16 | C18 | H28 | 52.2° | 55.0° |
| N5 | C16 | C18 | H29 | 171.3° | 175.0° |
| N5 | C16 | C17 | N9 | 127.1° | 169.7° |
| H26 | N5 | C16 | C17 | 120.8° | 121.7° |
| H26 | N5 | C16 | C18 | 0.7° | 116.3° |
| H26 | N5 | C16 | H27 | 120.1° | 2.3° |
| C17 | C16 | C18 | H27 | 119.7° | 122.6° |
| C16 | C17 | O5 | N9 | 179.0° | 179.2° |
| C17 | C16 | C18 | C19 | 172.7° | 175.5° |
| C17 | C16 | C18 | H28 | 66.9° | 64.6° |
| C17 | C16 | C18 | H29 | 52.2° | 55.5° |
| C16 | C17 | N9 | C22 | 177.7° | 7.5° |
| C16 | C17 | N9 | H39 | 2.3° | 172.4° |
| C17 | C16 | N5 | C15 | 59.2° | 57.9° |
| C18 | C16 | C17 | O5 | 68.7° | 130.3° |
| C16 | C18 | C19 | H28 | 120.4° | 120.0° |
| C16 | C18 | C19 | H29 | 120.5° | 120.0° |
| C16 | C18 | H28 | H29 | 118.6° | 120.0° |
| C16 | C18 | C19 | C20 | 164.0° | 180.0° |
| C16 | C18 | C19 | H30 | 75.8° | 60.0° |
| C16 | C18 | C19 | H31 | 43.8° | 60.0° |
| C18 | C16 | N5 | C15 | 179.3° | 64.1° |
| C18 | C16 | C17 | N9 | 112.2° | 50.6° |
| H27 | C16 | C17 | O5 | 171.7° | 107.2° |
| H27 | C16 | C18 | C19 | 53.0° | 52.9° |
| H27 | C16 | C18 | H28 | 173.5° | 172.9° |
| H27 | C16 | C18 | H29 | 67.5° | 67.1° |
| H27 | C16 | N5 | C15 | 59.9° | 177.2° |
| H27 | C16 | C17 | N9 | 7.5° | 71.8° |
| O5 | C17 | N9 | C22 | 1.4° | 173.4° |
| O5 | C17 | N9 | H39 | 178.6° | 6.7° |
| C19 | C18 | H28 | H29 | 118.5° | 120.0° |
| C18 | C19 | C20 | H30 | 120.2° | 120.0° |
| C18 | C19 | C20 | H31 | 120.2° | 119.9° |
| C18 | C19 | H30 | H31 | 119.4° | 120.0° |
| C18 | C19 | C20 | N6 | 75.8° | 180.0° |
| C18 | C19 | C20 | H32 | 44.7° | 60.0° |
| C18 | C19 | C20 | H33 | 163.8° | 60.1° |
| H28 | C18 | C19 | C20 | 43.6° | 60.0° |
| H28 | C18 | C19 | H30 | 163.8° | 180.0° |
| H28 | C18 | C19 | H31 | 76.6° | 60.0° |
| H29 | C18 | C19 | C20 | 75.5° | 60.0° |
| H29 | C18 | C19 | H30 | 44.7° | 60.0° |
| H29 | C18 | C19 | H31 | 164.4° | 180.0° |
| C20 | C19 | H30 | H31 | 119.4° | 120.0° |
| C19 | C20 | N6 | H32 | 120.5° | 120.0° |
| C19 | C20 | N6 | H33 | 120.4° | 120.0° |
| C19 | C20 | H32 | H33 | 118.6° | 120.0° |
| C19 | C20 | N6 | C21 | 174.3° | 180.0° |
| C19 | C20 | N6 | H34 | 5.7° | 0.1° |
| H30 | C19 | C20 | N6 | 164.0° | 60.0° |
| H30 | C19 | C20 | H32 | 75.5° | 180.0° |
| H30 | C19 | C20 | H33 | 43.6° | 59.9° |
| H31 | C19 | C20 | N6 | 44.4° | 60.1° |
| H31 | C19 | C20 | H32 | 164.9° | 59.9° |
| H31 | C19 | C20 | H33 | 76.0° | 180.0° |
| N6 | C20 | H32 | H33 | 118.6° | 119.9° |
| C20 | N6 | C21 | H34 | 180.0° | 179.9° |
| C20 | N6 | C21 | N7 | 1.1° | 0.0° |
| C20 | N6 | C21 | N8 | 179.9° | 180.0° |
| H32 | C20 | N6 | C21 | 65.2° | 60.0° |
| H32 | C20 | N6 | H34 | 114.8° | 119.9° |
| H33 | C20 | N6 | C21 | 53.9° | 60.1° |
| H33 | C20 | N6 | H34 | 126.1° | 120.1° |
| N6 | C21 | N7 | N8 | 179.0° | 180.0° |
| N6 | C21 | N7 | H35 | 179.1° | 0.0° |
| N6 | C21 | N7 | H36 | 1.0° | 180.0° |
| N6 | C21 | N8 | H37 | 179.0° | 180.0° |
| N6 | C21 | N8 | H38 | 1.0° | 0.1° |
| H34 | N6 | C21 | N7 | 178.9° | 179.9° |
| H34 | N6 | C21 | N8 | 0.1° | 0.1° |
| C21 | N7 | H35 | H36 | 179.9° | 180.0° |
| N7 | C21 | N8 | H37 | 0.0° | 0.1° |
| N7 | C21 | N8 | H38 | 180.0° | 180.0° |
| N8 | C21 | N7 | H35 | 0.0° | 179.9° |
| N8 | C21 | N7 | H36 | 180.0° | 0.0° |
| C21 | N8 | H37 | H38 | 180.0° | 179.9° |
| C22 | N9 | H39 | C17 | 180.0° | 179.8° |
| N9 | C22 | C23 | H40 | 120.4° | 118.1° |
| N9 | C22 | C23 | H41 | 120.4° | 123.8° |
| N9 | C22 | H40 | H41 | 118.9° | 121.9° |
| N9 | C22 | C23 | O6 | 161.7° | 29.7° |
| N9 | C22 | C23 | N10 | 17.7° | 150.1° |
| H39 | N9 | C22 | C23 | 67.3° | 82.3° |
| H39 | N9 | C22 | H40 | 53.1° | 35.2° |
| H39 | N9 | C22 | H41 | 172.4° | 154.6° |
| C23 | C22 | H40 | H41 | 118.8° | 120.0° |
| C22 | C23 | O6 | N10 | 179.4° | 179.8° |
| C22 | C23 | N10 | C24 | 171.6° | 171.0° |
| C22 | C23 | N10 | H42 | 8.4° | 9.2° |
| C23 | C22 | N9 | C17 | 112.7° | 97.8° |
| H40 | C22 | C23 | O6 | 41.3° | 147.8° |
| H40 | C22 | N9 | C17 | 126.9° | 144.6° |
| H40 | C22 | C23 | N10 | 138.1° | 32.0° |
| H41 | C22 | C23 | O6 | 77.8° | 94.1° |
| H41 | C22 | N9 | C17 | 7.7° | 25.3° |
| H41 | C22 | C23 | N10 | 102.7° | 86.1° |
| O6 | C23 | N10 | C24 | 8.9° | 8.8° |
| O6 | C23 | N10 | H42 | 171.0° | 171.0° |
| C24 | N10 | H42 | C23 | 180.0° | 179.8° |
| N10 | C24 | C25 | C26 | 123.4° | 118.7° |
| N10 | C24 | C25 | H43 | 120.4° | 120.5° |
| N10 | C24 | C26 | H43 | 116.8° | 120.6° |
| N10 | C24 | C25 | O7 | 177.7° | 15.2° |
| N10 | C24 | C26 | S3 | 54.3° | 118.0° |
| N10 | C24 | C26 | H44 | 66.1° | 2.2° |
| N10 | C24 | C26 | H45 | 174.8° | 121.7° |
| N10 | C24 | C25 | N11 | 1.3° | 164.6° |
| H42 | N10 | C24 | C25 | 67.3° | 12.1° |
| H42 | N10 | C24 | C26 | 56.6° | 130.8° |
| H42 | N10 | C24 | H43 | 172.8° | 108.4° |
| C25 | C24 | C26 | H43 | 116.1° | 120.7° |
| C24 | C25 | O7 | N11 | 178.9° | 179.8° |
| C25 | C24 | C26 | S3 | 178.5° | 123.4° |
| C25 | C24 | C26 | H44 | 61.0° | 116.5° |
| C25 | C24 | C26 | H45 | 58.1° | 3.0° |
| C24 | C25 | N11 | C27 | 177.8° | 176.9° |
| C24 | C25 | N11 | H46 | 2.1° | 3.1° |
| C25 | C24 | N10 | C23 | 112.7° | 168.0° |
| C26 | C24 | C25 | O7 | 58.9° | 133.9° |
| C24 | C26 | S3 | H44 | 120.4° | 120.3° |
| C24 | C26 | S3 | H45 | 120.4° | 120.4° |
| C24 | C26 | H44 | H45 | 118.7° | 119.8° |
| C24 | C26 | S3 | S2 | 69.1° | 174.9° |
| C26 | C24 | N10 | C23 | 123.4° | 49.4° |
| C26 | C24 | C25 | N11 | 122.1° | 45.9° |
| H43 | C24 | C25 | O7 | 57.3° | 105.3° |
| H43 | C24 | C26 | S3 | 62.4° | 2.6° |
| H43 | C24 | C26 | H44 | 177.1° | 122.8° |
| H43 | C24 | C26 | H45 | 58.0° | 117.7° |
| H43 | C24 | N10 | C23 | 7.2° | 71.4° |
| H43 | C24 | C25 | N11 | 121.7° | 74.9° |
| O7 | C25 | N11 | C27 | 1.1° | 3.0° |
| O7 | C25 | N11 | H46 | 178.9° | 177.1° |
| S3 | C26 | H44 | H45 | 118.7° | 119.5° |
| H44 | C26 | S3 | S2 | 170.5° | 64.9° |
| H45 | C26 | S3 | S2 | 51.4° | 54.5° |
| C27 | N11 | H46 | C25 | 180.0° | 180.0° |
| N11 | C27 | C28 | C29 | 121.4° | 120.1° |
| N11 | C27 | C28 | H47 | 120.8° | 119.8° |
| N11 | C27 | C29 | H47 | 121.0° | 120.1° |
| N11 | C27 | C28 | O8 | 39.6° | 9.7° |
| N11 | C27 | C29 | C30 | 66.9° | 65.0° |
| N11 | C27 | C29 | H48 | 54.0° | 55.0° |
| N11 | C27 | C29 | H49 | 172.3° | 175.0° |
| N11 | C27 | C28 | N12 | 141.1° | 170.0° |
| H46 | N11 | C27 | C28 | 125.9° | 31.1° |
| H46 | N11 | C27 | C29 | 6.8° | 89.0° |
| H46 | N11 | C27 | H47 | 113.7° | 150.8° |
| C28 | C27 | C29 | H47 | 117.9° | 120.0° |
| C27 | C28 | O8 | N12 | 179.3° | 179.7° |
| C28 | C27 | C29 | C30 | 172.0° | 175.2° |
| C28 | C27 | C29 | H48 | 67.1° | 64.8° |
| C28 | C27 | C29 | H49 | 51.1° | 55.2° |
| C27 | C28 | N12 | C32 | 170.4° | 179.1° |
| C27 | C28 | N12 | H53 | 9.6° | 1.4° |
| C28 | C27 | N11 | C25 | 54.1° | 148.9° |
| C29 | C27 | C28 | O8 | 81.8° | 110.4° |
| C27 | C29 | C30 | H48 | 120.8° | 120.0° |
| C27 | C29 | C30 | H49 | 120.8° | 120.0° |
| C27 | C29 | H48 | H49 | 117.3° | 120.0° |
| C27 | C29 | C30 | C31 | 87.6° | 180.0° |
| C27 | C29 | C30 | H50 | 151.7° | 60.1° |
| C27 | C29 | C30 | H51 | 33.0° | 60.0° |
| C29 | C27 | N11 | C25 | 173.2° | 91.0° |
| C29 | C27 | C28 | N12 | 97.5° | 69.9° |
| H47 | C27 | C28 | O8 | 160.4° | 129.5° |
| H47 | C27 | C29 | C30 | 54.1° | 55.2° |
| H47 | C27 | C29 | H48 | 175.0° | 175.2° |
| H47 | C27 | C29 | H49 | 66.7° | 64.9° |
| H47 | C27 | N11 | C25 | 66.3° | 29.1° |
| H47 | C27 | C28 | N12 | 20.3° | 50.2° |
| O8 | C28 | N12 | C32 | 8.9° | 1.3° |
| O8 | C28 | N12 | H53 | 171.1° | 178.3° |
| C30 | C29 | H48 | H49 | 117.4° | 120.0° |
| C29 | C30 | C31 | H50 | 120.7° | 120.0° |
| C29 | C30 | C31 | H51 | 120.7° | 120.0° |
| C29 | C30 | H50 | H51 | 117.8° | 120.1° |
| C29 | C30 | C31 | O9 | 9.9° | 0.0° |
| C29 | C30 | C31 | O10 | 168.9° | 180.0° |
| H48 | C29 | C30 | C31 | 33.2° | 60.0° |
| H48 | C29 | C30 | H50 | 87.5° | 179.9° |
| H48 | C29 | C30 | H51 | 153.9° | 60.0° |
| H49 | C29 | C30 | C31 | 151.5° | 60.0° |
| H49 | C29 | C30 | H50 | 30.8° | 59.9° |
| H49 | C29 | C30 | H51 | 87.8° | 180.0° |
| C31 | C30 | H50 | H51 | 117.9° | 120.0° |
| C30 | C31 | O9 | O10 | 178.8° | 180.0° |
| C30 | C31 | O10 | H52 | 178.8° | 180.0° |
| H50 | C30 | C31 | O9 | 130.6° | 120.0° |
| H50 | C30 | C31 | O10 | 48.3° | 60.0° |
| H51 | C30 | C31 | O9 | 110.7° | 120.0° |
| H51 | C30 | C31 | O10 | 70.4° | 60.0° |
| O9 | C31 | O10 | H52 | 0.0° | 0.0° |
| C32 | N12 | H53 | C28 | 180.0° | 179.6° |
| N12 | C32 | C33 | C34 | 121.8° | 119.5° |
| N12 | C32 | C33 | H54 | 119.7° | 120.5° |
| N12 | C32 | C34 | H54 | 118.1° | 120.1° |
| N12 | C32 | C33 | O11 | 138.7° | 86.8° |
| N12 | C32 | C34 | C35 | 164.7° | 65.0° |
| N12 | C32 | C34 | H55 | 44.0° | 55.0° |
| N12 | C32 | C34 | H56 | 74.7° | 175.0° |
| N12 | C32 | C33 | N14 | 39.0° | 93.3° |
| H53 | N12 | C32 | C33 | 121.6° | 79.5° |
| H53 | N12 | C32 | C34 | 115.0° | 40.0° |
| H53 | N12 | C32 | H54 | 2.5° | 159.9° |
| C33 | C32 | C34 | H54 | 118.5° | 120.2° |
| C32 | C33 | O11 | N14 | 177.5° | 179.9° |
| C33 | C32 | C34 | C35 | 71.9° | 175.3° |
| C33 | C32 | C34 | H55 | 167.4° | 64.7° |
| C33 | C32 | C34 | H56 | 48.7° | 55.3° |
| C32 | C33 | N14 | C36 | 175.7° | 176.8° |
| C32 | C33 | N14 | H59 | 4.3° | 3.6° |
| C33 | C32 | N12 | C28 | 58.4° | 100.9° |
| C34 | C32 | C33 | O11 | 16.9° | 32.8° |
| C32 | C34 | C35 | H55 | 120.6° | 120.0° |
| C32 | C34 | C35 | H56 | 120.6° | 120.1° |
| C32 | C34 | H55 | H56 | 118.1° | 120.0° |
| C32 | C34 | C35 | O12 | 38.3° | 0.0° |
| C32 | C34 | C35 | N13 | 142.9° | 180.0° |
| C34 | C32 | N12 | C28 | 65.0° | 139.6° |
| C34 | C32 | C33 | N14 | 160.8° | 147.2° |
| H54 | C32 | C33 | O11 | 101.6° | 152.7° |
| H54 | C32 | C34 | C35 | 46.6° | 55.1° |
| H54 | C32 | C34 | H55 | 74.1° | 175.1° |
| H54 | C32 | C34 | H56 | 167.2° | 65.0° |
| H54 | C32 | N12 | C28 | 177.5° | 19.7° |
| H54 | C32 | C33 | N14 | 80.7° | 27.2° |
| O11 | C33 | N14 | C36 | 6.6° | 3.3° |
| O11 | C33 | N14 | H59 | 173.4° | 176.3° |
| C35 | C34 | H55 | H56 | 118.1° | 120.0° |
| C34 | C35 | O12 | N13 | 178.7° | 180.0° |
| C34 | C35 | N13 | H57 | 178.8° | 0.1° |
| C34 | C35 | N13 | H58 | 1.2° | 180.0° |
| H55 | C34 | C35 | O12 | 82.3° | 120.0° |
| H55 | C34 | C35 | N13 | 96.5° | 60.0° |
| H56 | C34 | C35 | O12 | 158.9° | 120.0° |
| H56 | C34 | C35 | N13 | 22.3° | 60.0° |
| O12 | C35 | N13 | H57 | 0.0° | 179.9° |
| O12 | C35 | N13 | H58 | 180.0° | 0.0° |
| C35 | N13 | H57 | H58 | 180.0° | 179.9° |
| C36 | N14 | H59 | C33 | 180.0° | 179.6° |
| N14 | C36 | C37 | C38 | 121.1° | 120.3° |
| N14 | C36 | C37 | H60 | 121.1° | 120.4° |
| N14 | C36 | C38 | H60 | 121.9° | 119.6° |
| N14 | C36 | C37 | O13 | 37.8° | 126.0° |
| N14 | C36 | C38 | C39 | 83.9° | 65.0° |
| N14 | C36 | C38 | H61 | 36.8° | 55.0° |
| N14 | C36 | C38 | H62 | 155.4° | 175.0° |
| N14 | C36 | C37 | N17 | 145.7° | 53.5° |
| H59 | N14 | C36 | C37 | 64.3° | 14.2° |
| H59 | N14 | C36 | C38 | 53.6° | 105.8° |
| H59 | N14 | C36 | H60 | 175.0° | 134.6° |
| C37 | C36 | C38 | H60 | 118.0° | 119.4° |
| C36 | C37 | O13 | N17 | 176.3° | 179.5° |
| C37 | C36 | C38 | C39 | 156.0° | 173.9° |
| C37 | C36 | C38 | H61 | 83.3° | 66.1° |
| C37 | C36 | C38 | H62 | 35.3° | 54.0° |
| C36 | C37 | N17 | C42 | 171.3° | 161.8° |
| C36 | C37 | N17 | H67 | 8.8° | 18.1° |
| C37 | C36 | N14 | C33 | 115.7° | 165.4° |
| C38 | C36 | C37 | O13 | 83.3° | 113.7° |
| C36 | C38 | C39 | H61 | 120.7° | 120.1° |
| C36 | C38 | C39 | H62 | 120.7° | 120.0° |
| C36 | C38 | H61 | H62 | 117.8° | 120.0° |
| C36 | C38 | C39 | N15 | 67.5° | 95.0° |
| C36 | C38 | C39 | C40 | 114.5° | 85.3° |
| C38 | C36 | N14 | C33 | 126.4° | 74.6° |
| C38 | C36 | C37 | N17 | 93.3° | 66.8° |
| H60 | C36 | C37 | O13 | 158.9° | 5.6° |
| H60 | C36 | C38 | C39 | 38.0° | 54.5° |
| H60 | C36 | C38 | H61 | 158.7° | 174.5° |
| H60 | C36 | C38 | H62 | 82.7° | 65.4° |
| H60 | C36 | N14 | C33 | 5.0° | 45.0° |
| H60 | C36 | C37 | N17 | 24.5° | 173.9° |
| O13 | C37 | N17 | C42 | 5.2° | 18.7° |
| O13 | C37 | N17 | H67 | 174.8° | 161.4° |
| C39 | C38 | H61 | H62 | 117.8° | 119.9° |
| C38 | C39 | N15 | C40 | 178.5° | 179.7° |
| C38 | C39 | N15 | C41 | 179.2° | 180.0° |
| C38 | C39 | N15 | H63 | 0.8° | 0.0° |
| C38 | C39 | C40 | N16 | 179.1° | 180.0° |
| C38 | C39 | C40 | H64 | 0.9° | 0.0° |
| H61 | C38 | C39 | N15 | 53.3° | 25.0° |
| H61 | C38 | C39 | C40 | 124.8° | 154.6° |
| H62 | C38 | C39 | N15 | 171.8° | 145.0° |
| H62 | C38 | C39 | C40 | 6.2° | 34.7° |
| C39 | N15 | C41 | H63 | 180.0° | 180.0° |
| N15 | C39 | C40 | N16 | 0.8° | 0.2° |
| N15 | C39 | C40 | H64 | 179.2° | 179.7° |
| C39 | N15 | C41 | N16 | 0.3° | 0.2° |
| C39 | N15 | C41 | H65 | 179.7° | 180.0° |
| C40 | C39 | N15 | C41 | 0.7° | 0.2° |
| C40 | C39 | N15 | H63 | 179.3° | 179.7° |
| C39 | C40 | N16 | H64 | 180.0° | 179.9° |
| C39 | C40 | N16 | C41 | 0.6° | 0.1° |
| C39 | C40 | N16 | H66 | 179.4° | 180.0° |
| N15 | C41 | N16 | C40 | 0.2° | 0.0° |
| N15 | C41 | N16 | H65 | 180.0° | 179.8° |
| N15 | C41 | N16 | H66 | 179.8° | 179.9° |
| H63 | N15 | C41 | N16 | 179.7° | 179.8° |
| H63 | N15 | C41 | H65 | 0.3° | 0.0° |
| C40 | N16 | C41 | H66 | 180.0° | 179.9° |
| C40 | N16 | C41 | H65 | 179.8° | 179.8° |
| H64 | C40 | N16 | C41 | 179.4° | 179.8° |
| H64 | C40 | N16 | H66 | 0.6° | 0.1° |
| H65 | C41 | N16 | H66 | 0.2° | 0.1° |
| C42 | N17 | H67 | C37 | 180.0° | 179.9° |
| N17 | C42 | C43 | C44 | 123.2° | 119.3° |
| N17 | C42 | C43 | H68 | 119.7° | 120.9° |
| N17 | C42 | C44 | H68 | 117.9° | 120.3° |
| N17 | C42 | C43 | O14 | 149.6° | 18.5° |
| N17 | C42 | C44 | C45 | 80.5° | 65.0° |
| N17 | C42 | C44 | H69 | 39.9° | 55.0° |
| N17 | C42 | C44 | H70 | 159.0° | 175.0° |
| N17 | C42 | C43 | N21 | 28.8° | 162.5° |
| H67 | N17 | C42 | C43 | 118.1° | 30.6° |
| H67 | N17 | C42 | C44 | 5.5° | 89.1° |
| H67 | N17 | C42 | H68 | 122.8° | 151.0° |
| C43 | C42 | C44 | H68 | 117.0° | 119.8° |
| C42 | C43 | O14 | N21 | 178.3° | 179.1° |
| C43 | C42 | C44 | C45 | 154.4° | 175.1° |
| C43 | C42 | C44 | H69 | 85.1° | 64.9° |
| C43 | C42 | C44 | H70 | 33.9° | 55.1° |
| C42 | C43 | N21 | C48 | 178.5° | 175.9° |
| C42 | C43 | N21 | H80 | 1.6° | 5.7° |
| C43 | C42 | N17 | C37 | 62.0° | 149.5° |
| C44 | C42 | C43 | O14 | 87.2° | 137.8° |
| C42 | C44 | C45 | H69 | 120.5° | 120.0° |
| C42 | C44 | C45 | H70 | 120.5° | 120.0° |
| C42 | C44 | H69 | H70 | 118.5° | 120.0° |
| C42 | C44 | C45 | C46 | 178.4° | 180.0° |
| C42 | C44 | C45 | H71 | 61.2° | 60.0° |
| C42 | C44 | C45 | H72 | 58.1° | 60.0° |
| C44 | C42 | N17 | C37 | 174.5° | 90.8° |
| C44 | C42 | C43 | N21 | 94.4° | 43.2° |
| H68 | C42 | C43 | O14 | 29.9° | 102.4° |
| H68 | C42 | C44 | C45 | 37.4° | 55.3° |
| H68 | C42 | C44 | H69 | 157.8° | 175.3° |
| H68 | C42 | C44 | H70 | 83.1° | 64.7° |
| H68 | C42 | N17 | C37 | 57.2° | 29.1° |
| H68 | C42 | C43 | N21 | 148.5° | 76.7° |
| O14 | C43 | N21 | C48 | 3.2° | 5.1° |
| O14 | C43 | N21 | H80 | 176.8° | 173.4° |
| C45 | C44 | H69 | H70 | 118.4° | 120.0° |
| C44 | C45 | C46 | H71 | 120.4° | 120.0° |
| C44 | C45 | C46 | H72 | 120.3° | 120.0° |
| C44 | C45 | H71 | H72 | 119.0° | 120.0° |
| C44 | C45 | C46 | N18 | 70.3° | 180.0° |
| C44 | C45 | C46 | H73 | 49.7° | 60.0° |
| C44 | C45 | C46 | H74 | 169.7° | 60.0° |
| H69 | C44 | C45 | C46 | 57.9° | 60.0° |
| H69 | C44 | C45 | H71 | 178.3° | 180.0° |
| H69 | C44 | C45 | H72 | 62.4° | 60.0° |
| H70 | C44 | C45 | C46 | 61.1° | 60.0° |
| H70 | C44 | C45 | H71 | 59.3° | 60.0° |
| H70 | C44 | C45 | H72 | 178.6° | 180.0° |
| C46 | C45 | H71 | H72 | 119.0° | 120.0° |
| C45 | C46 | N18 | H73 | 120.0° | 120.0° |
| C45 | C46 | N18 | H74 | 120.0° | 120.0° |
| C45 | C46 | H73 | H74 | 120.0° | 120.0° |
| C45 | C46 | N18 | C47 | 78.0° | 180.0° |
| C45 | C46 | N18 | H75 | 102.0° | 0.0° |
| H71 | C45 | C46 | N18 | 169.3° | 60.0° |
| H71 | C45 | C46 | H73 | 70.6° | 180.0° |
| H71 | C45 | C46 | H74 | 49.4° | 60.0° |
| H72 | C45 | C46 | N18 | 50.0° | 60.0° |
| H72 | C45 | C46 | H73 | 170.0° | 60.0° |
| H72 | C45 | C46 | H74 | 70.0° | 180.0° |
| N18 | C46 | H73 | H74 | 120.0° | 120.0° |
| C46 | N18 | C47 | H75 | 180.0° | 180.0° |
| C46 | N18 | C47 | N19 | 1.7° | 0.0° |
| C46 | N18 | C47 | N20 | 178.7° | 180.0° |
| H73 | C46 | N18 | C47 | 162.0° | 60.0° |
| H73 | C46 | N18 | H75 | 18.0° | 120.0° |
| H74 | C46 | N18 | C47 | 42.0° | 60.0° |
| H74 | C46 | N18 | H75 | 138.0° | 120.0° |
| N18 | C47 | N19 | N20 | 179.6° | 180.0° |
| N18 | C47 | N19 | H76 | 179.6° | 0.0° |
| N18 | C47 | N19 | H77 | 0.4° | 180.0° |
| N18 | C47 | N20 | H78 | 179.6° | 180.0° |
| N18 | C47 | N20 | H79 | 0.4° | 0.0° |
| H75 | N18 | C47 | N19 | 178.3° | 180.0° |
| H75 | N18 | C47 | N20 | 1.3° | 0.0° |
| C47 | N19 | H76 | H77 | 180.0° | 180.0° |
| N19 | C47 | N20 | H78 | 0.0° | 0.0° |
| N19 | C47 | N20 | H79 | 180.0° | 180.0° |
| N20 | C47 | N19 | H76 | 0.0° | 180.0° |
| N20 | C47 | N19 | H77 | 180.0° | 0.0° |
| C47 | N20 | H78 | H79 | 180.0° | 180.0° |
| C48 | N21 | H80 | C43 | 180.0° | 178.5° |
| N21 | C48 | C49 | C50 | 125.0° | 123.5° |
| N21 | C48 | C49 | H81 | 119.0° | 118.8° |
| N21 | C48 | C50 | H81 | 117.1° | 119.5° |
| N21 | C48 | C49 | O15 | 167.5° | 20.1° |
| N21 | C48 | C50 | S4 | 41.9° | 149.6° |
| N21 | C48 | C50 | H82 | 162.7° | 91.3° |
| N21 | C48 | C50 | H83 | 78.8° | 28.9° |
| N21 | C48 | C49 | N22 | 12.7° | 160.0° |
| H80 | N21 | C48 | C49 | 84.9° | 105.7° |
| H80 | N21 | C48 | C50 | 39.9° | 132.0° |
| H80 | N21 | C48 | H81 | 156.6° | 12.8° |
| C49 | C48 | C50 | H81 | 116.0° | 117.8° |
| C48 | C49 | O15 | N22 | 179.8° | 180.0° |
| C49 | C48 | C50 | S4 | 84.9° | 26.9° |
| C49 | C48 | C50 | H82 | 35.8° | 145.9° |
| C49 | C48 | C50 | H83 | 154.3° | 93.8° |
| C48 | C49 | N22 | C51 | 178.9° | 180.0° |
| C48 | C49 | N22 | H84 | 1.1° | 0.0° |
| C49 | C48 | N21 | C43 | 95.1° | 72.7° |
| C50 | C48 | C49 | O15 | 42.5° | 103.4° |
| C48 | C50 | S4 | H82 | 120.8° | 119.3° |
| C48 | C50 | S4 | H83 | 120.8° | 121.4° |
| C48 | C50 | H82 | H83 | 117.6° | 121.1° |
| C48 | C50 | S4 | S1 | 65.3° | 131.9° |
| C50 | C48 | N21 | C43 | 140.1° | 49.6° |
| C50 | C48 | C49 | N22 | 137.7° | 76.5° |
| H81 | C48 | C49 | O15 | 73.5° | 138.8° |
| H81 | C48 | C50 | S4 | 159.1° | 90.9° |
| H81 | C48 | C50 | H82 | 80.2° | 28.1° |
| H81 | C48 | C50 | H83 | 38.3° | 148.4° |
| H81 | C48 | N21 | C43 | 23.4° | 168.7° |
| H81 | C48 | C49 | N22 | 106.2° | 41.2° |
| O15 | C49 | N22 | C51 | 1.3° | 0.0° |
| O15 | C49 | N22 | H84 | 178.7° | 180.0° |
| S4 | C50 | H82 | H83 | 117.6° | 119.7° |
| H82 | C50 | S4 | S1 | 55.5° | 108.9° |
| H83 | C50 | S4 | S1 | 173.9° | 10.5° |
| C51 | N22 | H84 | C49 | 180.0° | 180.0° |
| N22 | C51 | C52 | C53 | 120.9° | 120.0° |
| N22 | C51 | C52 | H85 | 120.4° | 120.0° |
| N22 | C51 | C53 | H85 | 119.9° | 120.0° |
| N22 | C51 | C52 | O16 | 43.7° | 0.0° |
| N22 | C51 | C53 | C54 | 172.7° | 63.3° |
| N22 | C51 | C53 | H86 | 65.9° | 56.7° |
| N22 | C51 | C53 | H87 | 51.3° | 176.7° |
| N22 | C51 | C52 | N23 | 136.8° | 180.0° |
| H84 | N22 | C51 | C52 | 114.6° | 95.0° |
| H84 | N22 | C51 | C53 | 6.2° | 25.0° |
| H84 | N22 | C51 | H85 | 125.5° | 145.0° |
| C52 | C51 | C53 | H85 | 118.6° | 120.0° |
| C51 | C52 | O16 | N23 | 179.4° | 180.0° |
| C52 | C51 | C53 | C54 | 51.2° | 176.6° |
| C52 | C51 | C53 | H86 | 172.6° | 63.3° |
| C52 | C51 | C53 | H87 | 70.2° | 56.6° |
| C51 | C52 | N23 | H95 | 179.4° | 0.0° |
| C51 | C52 | N23 | H96 | 0.6° | 180.0° |
| C52 | C51 | N22 | C49 | 65.4° | 85.0° |
| C53 | C51 | C52 | O16 | 77.2° | 120.0° |
| C51 | C53 | C54 | H86 | 121.4° | 120.0° |
| C51 | C53 | C54 | H87 | 121.4° | 120.0° |
| C51 | C53 | H86 | H87 | 115.6° | 119.9° |
| C51 | C53 | C54 | C55 | 61.0° | 174.1° |
| C51 | C53 | C54 | C56 | 175.7° | 65.9° |
| C51 | C53 | C54 | H88 | 58.1° | 54.1° |
| C53 | C51 | N22 | C49 | 173.8° | 155.0° |
| C53 | C51 | C52 | N23 | 102.2° | 60.0° |
| H85 | C51 | C52 | O16 | 164.1° | 120.0° |
| H85 | C51 | C53 | C54 | 67.4° | 56.7° |
| H85 | C51 | C53 | H86 | 54.0° | 176.7° |
| H85 | C51 | C53 | H87 | 171.2° | 63.4° |
| H85 | C51 | N22 | C49 | 54.5° | 35.0° |
| H85 | C51 | C52 | N23 | 16.4° | 60.0° |
| O16 | C52 | N23 | H95 | 0.0° | 180.0° |
| O16 | C52 | N23 | H96 | 180.0° | 0.0° |
| C54 | C53 | H86 | H87 | 115.6° | 120.1° |
| C53 | C54 | C55 | C56 | 122.8° | 120.0° |
| C53 | C54 | C55 | H88 | 118.9° | 120.0° |
| C53 | C54 | C56 | H88 | 117.6° | 120.0° |
| C53 | C54 | C55 | H89 | 180.0° | 177.2° |
| C53 | C54 | C55 | H90 | 60.0° | 62.7° |
| C53 | C54 | C55 | H91 | 60.0° | 57.3° |
| C53 | C54 | C56 | H92 | 180.0° | 60.0° |
| C53 | C54 | C56 | H93 | 60.0° | 180.0° |
| C53 | C54 | C56 | H94 | 60.0° | 60.0° |
| H86 | C53 | C54 | C55 | 60.4° | 54.2° |
| H86 | C53 | C54 | C56 | 62.9° | 174.2° |
| H86 | C53 | C54 | H88 | 179.4° | 65.8° |
| H87 | C53 | C54 | C55 | 177.6° | 65.9° |
| H87 | C53 | C54 | C56 | 54.4° | 54.1° |
| H87 | C53 | C54 | H88 | 63.3° | 174.1° |
| C55 | C54 | C56 | H88 | 118.4° | 119.9° |
| C54 | C55 | H89 | H90 | 120.0° | 120.0° |
| C54 | C55 | H89 | H91 | 120.0° | 120.0° |
| C54 | C55 | H90 | H91 | 120.0° | 120.0° |
| C55 | C54 | C56 | H92 | 56.0° | 180.0° |
| C55 | C54 | C56 | H93 | 64.0° | 60.0° |
| C55 | C54 | C56 | H94 | 176.0° | 60.0° |
| C56 | C54 | C55 | H89 | 57.2° | 57.2° |
| C56 | C54 | C55 | H90 | 177.2° | 177.3° |
| C56 | C54 | C55 | H91 | 62.8° | 62.8° |
| C54 | C56 | H92 | H93 | 120.0° | 120.0° |
| C54 | C56 | H92 | H94 | 120.0° | 120.1° |
| C54 | C56 | H93 | H94 | 120.0° | 120.0° |
| H88 | C54 | C55 | H89 | 61.0° | 62.7° |
| H88 | C54 | C55 | H90 | 58.9° | 57.3° |
| H88 | C54 | C55 | H91 | 178.9° | 177.3° |
| H88 | C54 | C56 | H92 | 62.4° | 60.0° |
| H88 | C54 | C56 | H93 | 177.6° | 60.0° |
| H88 | C54 | C56 | H94 | 57.6° | 180.0° |
| H89 | C55 | H90 | H91 | 120.0° | 120.0° |
| H92 | C56 | H93 | H94 | 120.0° | 120.0° |
| H95 | N23 | H96 | C52 | 180.0° | 180.0° |
