PRD_001039
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.47Å | 1.48Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| N1 | H2 | sing | 1.01Å | 1.00Å | |
| C1 | C2 | sing | 1.51Å | 1.57Å | |
| C1 | C3 | sing | 1.53Å | 1.53Å | |
| C1 | H3 | sing | 1.08Å | 1.10Å | |
| C2 | O1 | doub | 1.21Å | 1.25Å | |
| C3 | S1 | sing | 1.82Å | 1.83Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| N2 | C4 | sing | 1.47Å | 1.46Å | |
| N2 | H6 | sing | 0.98Å | 1.00Å | |
| C4 | C5 | sing | 1.50Å | 1.57Å | |
| C4 | C6 | sing | 1.53Å | 1.54Å | |
| C4 | H7 | sing | 1.10Å | 1.10Å | |
| C5 | O2 | doub | 1.21Å | 1.23Å | |
| C6 | S2 | sing | 1.81Å | 1.79Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| N3 | C7 | sing | 1.46Å | 1.50Å | |
| N3 | H10 | sing | 0.97Å | 1.00Å | |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| C7 | C9 | sing | 1.53Å | 1.51Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | O3 | doub | 1.21Å | 1.24Å | |
| C9 | C10 | sing | 1.53Å | 1.51Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | C11 | sing | 1.53Å | 1.54Å | |
| C10 | C12 | sing | 1.53Å | 1.55Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | 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 | 1.46Å | |
| N4 | H21 | sing | 0.97Å | 1.00Å | |
| C13 | C14 | sing | 1.50Å | 1.51Å | |
| C13 | H22 | sing | 1.09Å | 1.10Å | |
| C13 | H23 | sing | 1.09Å | 1.10Å | |
| C14 | O4 | doub | 1.22Å | 1.23Å | |
| N5 | C15 | sing | 1.46Å | 1.51Å | |
| N5 | H24 | sing | 0.99Å | 1.00Å | |
| C15 | C16 | sing | 1.52Å | 1.51Å | |
| C15 | C17 | sing | 1.53Å | 1.50Å | |
| C15 | H25 | sing | 1.09Å | 1.10Å | |
| C16 | O5 | doub | 1.21Å | 1.22Å | |
| C17 | C18 | sing | 1.53Å | 1.53Å | |
| C17 | H26 | sing | 1.09Å | 1.10Å | |
| C17 | H27 | sing | 1.09Å | 1.10Å | |
| C18 | C19 | sing | 1.53Å | 1.53Å | |
| C18 | H28 | sing | 1.09Å | 1.10Å | |
| C18 | H29 | sing | 1.09Å | 1.10Å | |
| C19 | N6 | sing | 1.46Å | 1.47Å | |
| C19 | H30 | sing | 1.09Å | 1.10Å | |
| C19 | H31 | sing | 1.09Å | 1.10Å | |
| N6 | C20 | sing | 1.37Å | 1.30Å | |
| N6 | H32 | sing | 0.97Å | 1.00Å | |
| C20 | N7 | sing | 1.33Å | 1.36Å | |
| C20 | N8 | doub | 1.33Å | 1.34Å | |
| N7 | H33 | sing | 0.97Å | 1.00Å | |
| N7 | H34 | sing | 0.97Å | 1.00Å | |
| N8 | H35 | sing | 0.97Å | 1.00Å | |
| N8 | H36 | sing | 0.97Å | 1.00Å | |
| N9 | C21 | sing | 1.46Å | 1.44Å | |
| N9 | H37 | sing | 0.97Å | 1.00Å | |
| C21 | C22 | sing | 1.51Å | 1.53Å | |
| C21 | H38 | sing | 1.09Å | 1.10Å | |
| C21 | H39 | sing | 1.09Å | 1.10Å | |
| C22 | O6 | doub | 1.21Å | 1.21Å | |
| N10 | C23 | sing | 1.46Å | 1.48Å | |
| N10 | H40 | sing | 0.97Å | 1.00Å | |
| C23 | C24 | sing | 1.50Å | 1.54Å | |
| C23 | C25 | sing | 1.53Å | 1.53Å | |
| C23 | H41 | sing | 1.10Å | 1.10Å | |
| C24 | O7 | doub | 1.21Å | 1.24Å | |
| C25 | S3 | sing | 1.82Å | 1.82Å | |
| C25 | H42 | sing | 1.09Å | 1.10Å | |
| C25 | H43 | sing | 1.09Å | 1.10Å | |
| N11 | C26 | sing | 1.46Å | 1.43Å | |
| N11 | H44 | sing | 0.97Å | 1.00Å | |
| C26 | C27 | sing | 1.51Å | 1.54Å | |
| C26 | C28 | sing | 1.53Å | 1.55Å | |
| C26 | H45 | sing | 1.09Å | 1.10Å | |
| C27 | O8 | doub | 1.21Å | 1.25Å | |
| C28 | C29 | sing | 1.53Å | 1.54Å | |
| C28 | H46 | sing | 1.09Å | 1.10Å | |
| C28 | H47 | sing | 1.09Å | 1.10Å | |
| C29 | C30 | sing | 1.51Å | 1.53Å | |
| C29 | H48 | sing | 1.09Å | 1.10Å | |
| C29 | H49 | sing | 1.09Å | 1.10Å | |
| C30 | O9 | doub | 1.21Å | 1.27Å | |
| C30 | O10 | sing | 1.34Å | 1.22Å | |
| O10 | H50 | sing | 0.97Å | 0.95Å | |
| N12 | C31 | sing | 1.46Å | 1.48Å | |
| N12 | H51 | sing | 0.97Å | 1.00Å | |
| C31 | C32 | sing | 1.51Å | 1.54Å | |
| C31 | C33 | sing | 1.53Å | 1.52Å | |
| C31 | H52 | sing | 1.09Å | 1.10Å | |
| C32 | O11 | doub | 1.22Å | 1.22Å | |
| C33 | C34 | sing | 1.51Å | 1.51Å | |
| C33 | H53 | sing | 1.09Å | 1.10Å | |
| C33 | H54 | sing | 1.09Å | 1.10Å | |
| C34 | O12 | doub | 1.21Å | 1.25Å | |
| C34 | N13 | sing | 1.35Å | 1.31Å | |
| N13 | H55 | sing | 0.97Å | 1.00Å | |
| N13 | H56 | sing | 0.97Å | 1.00Å | |
| N14 | C35 | sing | 1.46Å | 1.46Å | |
| N14 | H57 | sing | 0.98Å | 1.00Å | |
| C35 | C36 | sing | 1.51Å | 1.54Å | |
| C35 | C37 | sing | 1.52Å | 1.53Å | |
| C35 | H58 | sing | 1.10Å | 1.10Å | |
| C36 | O13 | doub | 1.21Å | 1.23Å | |
| C37 | C38 | sing | 1.51Å | 1.54Å | |
| C37 | H59 | sing | 1.09Å | 1.10Å | |
| C37 | H60 | sing | 1.09Å | 1.10Å | |
| C38 | N15 | sing | 1.34Å | 1.39Å | Aromatic |
| C38 | C39 | doub | 1.35Å | 1.36Å | Aromatic |
| N15 | C40 | doub | 1.30Å | 1.34Å | Aromatic |
| N15 | H61 | sing | 0.97Å | 1.00Å | |
| C39 | N16 | sing | 1.37Å | 1.39Å | Aromatic |
| C39 | H62 | sing | 1.08Å | 1.08Å | |
| C40 | N16 | sing | 1.35Å | 1.34Å | Aromatic |
| C40 | H63 | sing | 1.08Å | 1.08Å | |
| N16 | H64 | sing | 0.97Å | 1.00Å | |
| N17 | C41 | sing | 1.46Å | 1.46Å | |
| N17 | H65 | sing | 0.97Å | 1.00Å | |
| C41 | C42 | sing | 1.51Å | 1.56Å | |
| C41 | C43 | sing | 1.53Å | 1.55Å | |
| C41 | H66 | sing | 1.09Å | 1.10Å | |
| C42 | O14 | doub | 1.21Å | 1.25Å | |
| C43 | C44 | sing | 1.53Å | 1.52Å | |
| C43 | H67 | sing | 1.09Å | 1.10Å | |
| C43 | H68 | sing | 1.09Å | 1.10Å | |
| C44 | C45 | sing | 1.53Å | 1.53Å | |
| C44 | H69 | sing | 1.09Å | 1.10Å | |
| C44 | H70 | sing | 1.09Å | 1.10Å | |
| C45 | N18 | sing | 1.46Å | 1.47Å | |
| C45 | H71 | sing | 1.09Å | 1.10Å | |
| C45 | H72 | sing | 1.09Å | 1.10Å | |
| N18 | C46 | sing | 1.37Å | 1.34Å | |
| N18 | H73 | sing | 0.97Å | 1.00Å | |
| C46 | N19 | sing | 1.33Å | 1.34Å | |
| C46 | N20 | doub | 1.33Å | 1.32Å | |
| N19 | H74 | sing | 0.97Å | 1.00Å | |
| N19 | H75 | sing | 0.97Å | 1.00Å | |
| N20 | H76 | sing | 0.97Å | 1.00Å | |
| N20 | H77 | sing | 0.97Å | 1.00Å | |
| N21 | C47 | sing | 1.46Å | 1.51Å | |
| N21 | H78 | sing | 0.97Å | 1.00Å | |
| C47 | C48 | sing | 1.51Å | 1.57Å | |
| C47 | C49 | sing | 1.53Å | 1.58Å | |
| C47 | H79 | sing | 1.09Å | 1.10Å | |
| C48 | O15 | doub | 1.21Å | 1.22Å | |
| C49 | S4 | sing | 1.82Å | 1.84Å | |
| C49 | H80 | sing | 1.09Å | 1.10Å | |
| C49 | H81 | sing | 1.09Å | 1.10Å | |
| N22 | C50 | sing | 1.47Å | 1.47Å | |
| N22 | H82 | sing | 0.97Å | 1.00Å | |
| C50 | C51 | sing | 1.51Å | 1.54Å | |
| C50 | C52 | sing | 1.53Å | 1.54Å | |
| C50 | H83 | sing | 1.09Å | 1.10Å | |
| C51 | O16 | doub | 1.21Å | 1.26Å | |
| C52 | C53 | sing | 1.53Å | 1.56Å | |
| C52 | H84 | sing | 1.09Å | 1.10Å | |
| C52 | H85 | sing | 1.09Å | 1.10Å | |
| C53 | C54 | sing | 1.53Å | 1.54Å | |
| C53 | C55 | sing | 1.53Å | 1.52Å | |
| C53 | H86 | sing | 1.09Å | 1.10Å | |
| C54 | H87 | sing | 1.09Å | 1.10Å | |
| C54 | H88 | sing | 1.09Å | 1.10Å | |
| C54 | H89 | sing | 1.09Å | 1.10Å | |
| C55 | H90 | sing | 1.09Å | 1.10Å | |
| C55 | H91 | sing | 1.09Å | 1.10Å | |
| C55 | H92 | sing | 1.09Å | 1.10Å | |
| N23 | H93 | sing | 0.97Å | 1.00Å | |
| N23 | H94 | sing | 0.97Å | 1.00Å | |
| C2 | N2 | sing | 1.34Å | 1.34Å | |
| S1 | S4 | sing | 2.05Å | 2.06Å | |
| C5 | N3 | sing | 1.35Å | 1.34Å | |
| S2 | S3 | sing | 2.05Å | 2.09Å | |
| C8 | N4 | sing | 1.34Å | 1.32Å | |
| C14 | N5 | sing | 1.34Å | 1.32Å | |
| C16 | N9 | sing | 1.34Å | 1.33Å | |
| C22 | N10 | sing | 1.35Å | 1.34Å | |
| C24 | N11 | sing | 1.35Å | 1.34Å | |
| C27 | N12 | sing | 1.34Å | 1.34Å | |
| C32 | N14 | sing | 1.34Å | 1.33Å | |
| C36 | N17 | sing | 1.35Å | 1.34Å | |
| C42 | N21 | sing | 1.35Å | 1.33Å | |
| C48 | N22 | sing | 1.35Å | 1.35Å | |
| C51 | N23 | sing | 1.35Å | 1.26Å |
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 | 110.0° | 109.6° |
| N1 | C1 | C3 | 109.4° | 108.9° |
| N1 | C1 | H3 | 108.4° | 109.6° |
| H1 | N1 | H2 | 109.5° | 111.0° |
| C2 | C1 | C3 | 113.8° | 109.5° |
| C2 | C1 | H3 | 107.4° | 110.1° |
| C1 | C2 | O1 | 119.8° | 118.7° |
| C1 | C2 | N2 | 117.6° | 121.4° |
| C3 | C1 | H3 | 107.8° | 109.1° |
| C1 | C3 | S1 | 118.2° | 109.3° |
| C1 | C3 | H4 | 107.2° | 109.4° |
| C1 | C3 | H5 | 107.2° | 109.8° |
| O1 | C2 | N2 | 122.6° | 119.9° |
| S1 | C3 | H4 | 107.3° | 109.2° |
| S1 | C3 | H5 | 107.3° | 109.2° |
| C3 | S1 | S4 | 105.2° | 103.0° |
| H4 | C3 | H5 | 109.5° | 109.8° |
| C4 | N2 | H6 | 119.0° | 118.5° |
| N2 | C4 | C5 | 110.7° | 110.5° |
| N2 | C4 | C6 | 109.0° | 109.5° |
| N2 | C4 | H7 | 108.4° | 108.5° |
| C4 | N2 | C2 | 122.0° | 121.0° |
| H6 | N2 | C2 | 119.0° | 120.5° |
| C5 | C4 | C6 | 114.1° | 111.1° |
| C5 | C4 | H7 | 107.1° | 108.9° |
| C4 | C5 | O2 | 119.7° | 119.9° |
| C4 | C5 | N3 | 118.5° | 120.6° |
| C6 | C4 | H7 | 107.4° | 108.3° |
| C4 | C6 | S2 | 110.9° | 108.8° |
| C4 | C6 | H8 | 109.1° | 109.8° |
| C4 | C6 | H9 | 109.1° | 110.0° |
| O2 | C5 | N3 | 121.9° | 119.4° |
| S2 | C6 | H8 | 109.1° | 109.3° |
| S2 | C6 | H9 | 109.1° | 109.8° |
| C6 | S2 | S3 | 105.6° | 102.9° |
| H8 | C6 | H9 | 109.5° | 109.0° |
| C7 | N3 | H10 | 118.2° | 119.8° |
| N3 | C7 | C8 | 105.8° | 110.3° |
| N3 | C7 | C9 | 111.2° | 109.3° |
| N3 | C7 | H11 | 111.1° | 109.7° |
| C7 | N3 | C5 | 123.6° | 120.2° |
| H10 | N3 | C5 | 118.2° | 120.0° |
| C8 | C7 | C9 | 106.5° | 109.0° |
| C8 | C7 | H11 | 111.0° | 109.2° |
| C7 | C8 | O3 | 119.3° | 119.8° |
| C7 | C8 | N4 | 117.0° | 120.3° |
| C9 | C7 | H11 | 110.9° | 109.4° |
| C7 | C9 | C10 | 113.8° | 109.4° |
| C7 | C9 | H12 | 108.4° | 109.5° |
| C7 | C9 | H13 | 108.4° | 109.5° |
| O3 | C8 | N4 | 123.6° | 119.9° |
| C10 | C9 | H12 | 108.4° | 109.5° |
| C10 | C9 | H13 | 108.4° | 109.4° |
| C9 | C10 | C11 | 111.6° | 109.4° |
| C9 | C10 | C12 | 107.4° | 109.5° |
| C9 | C10 | H14 | 108.3° | 109.4° |
| H12 | C9 | H13 | 109.5° | 109.5° |
| C11 | C10 | C12 | 113.5° | 109.5° |
| C11 | C10 | H14 | 108.0° | 109.5° |
| C10 | C11 | H15 | 109.5° | 109.5° |
| C10 | C11 | H16 | 109.4° | 109.4° |
| C10 | C11 | H17 | 109.5° | 109.5° |
| C12 | C10 | H14 | 107.9° | 109.5° |
| C10 | C12 | H18 | 109.5° | 109.4° |
| C10 | C12 | H19 | 109.5° | 109.5° |
| C10 | C12 | H20 | 109.5° | 109.4° |
| H15 | C11 | H16 | 109.5° | 109.4° |
| H15 | C11 | H17 | 109.5° | 109.5° |
| H16 | C11 | H17 | 109.4° | 109.4° |
| H18 | C12 | H19 | 109.5° | 109.5° |
| H18 | C12 | H20 | 109.5° | 109.4° |
| H19 | C12 | H20 | 109.5° | 109.6° |
| C13 | N4 | H21 | 118.1° | 119.0° |
| N4 | C13 | C14 | 112.0° | 109.3° |
| N4 | C13 | H22 | 108.9° | 108.7° |
| N4 | C13 | H23 | 108.8° | 110.5° |
| C13 | N4 | C8 | 123.9° | 121.4° |
| H21 | N4 | C8 | 118.0° | 119.6° |
| C14 | C13 | H22 | 108.8° | 108.9° |
| C14 | C13 | H23 | 108.8° | 110.7° |
| C13 | C14 | O4 | 122.0° | 118.1° |
| C13 | C14 | N5 | 115.8° | 123.7° |
| H22 | C13 | H23 | 109.4° | 108.6° |
| O4 | C14 | N5 | 122.2° | 118.2° |
| C15 | N5 | H24 | 119.6° | 117.3° |
| N5 | C15 | C16 | 115.8° | 108.3° |
| N5 | C15 | C17 | 110.0° | 111.3° |
| N5 | C15 | H25 | 107.3° | 110.4° |
| C15 | N5 | C14 | 120.7° | 125.2° |
| H24 | N5 | C14 | 119.6° | 117.5° |
| C16 | C15 | C17 | 108.6° | 107.9° |
| C16 | C15 | H25 | 107.3° | 109.1° |
| C15 | C16 | O5 | 120.1° | 120.0° |
| C15 | C16 | N9 | 116.7° | 119.1° |
| C17 | C15 | H25 | 107.5° | 109.8° |
| C15 | C17 | C18 | 115.2° | 109.5° |
| C15 | C17 | H26 | 108.0° | 109.4° |
| C15 | C17 | H27 | 108.0° | 109.5° |
| O5 | C16 | N9 | 123.1° | 120.9° |
| C18 | C17 | H26 | 108.0° | 109.4° |
| C18 | C17 | H27 | 108.0° | 109.5° |
| C17 | C18 | C19 | 110.7° | 109.5° |
| C17 | C18 | H28 | 109.1° | 109.5° |
| C17 | C18 | H29 | 109.2° | 109.5° |
| H26 | C17 | H27 | 109.5° | 109.5° |
| C19 | C18 | H28 | 109.2° | 109.5° |
| C19 | C18 | H29 | 109.2° | 109.5° |
| C18 | C19 | N6 | 112.4° | 109.5° |
| C18 | C19 | H30 | 108.8° | 109.5° |
| C18 | C19 | H31 | 108.7° | 109.5° |
| H28 | C18 | H29 | 109.5° | 109.4° |
| N6 | C19 | H30 | 108.8° | 109.5° |
| N6 | C19 | H31 | 108.8° | 109.4° |
| C19 | N6 | C20 | 122.8° | 120.0° |
| C19 | N6 | H32 | 118.6° | 120.0° |
| H30 | C19 | H31 | 109.4° | 109.5° |
| C20 | N6 | H32 | 118.6° | 120.0° |
| N6 | C20 | N7 | 118.4° | 120.0° |
| N6 | C20 | N8 | 120.3° | 120.0° |
| N7 | C20 | N8 | 121.3° | 120.0° |
| C20 | N7 | H33 | 120.0° | 119.9° |
| C20 | N7 | H34 | 120.0° | 120.0° |
| C20 | N8 | H35 | 120.0° | 120.0° |
| C20 | N8 | H36 | 120.0° | 120.0° |
| H33 | N7 | H34 | 120.0° | 120.1° |
| H35 | N8 | H36 | 120.0° | 120.0° |
| C21 | N9 | H37 | 119.4° | 118.8° |
| N9 | C21 | C22 | 112.2° | 108.8° |
| N9 | C21 | H38 | 108.8° | 109.6° |
| N9 | C21 | H39 | 108.8° | 109.9° |
| C21 | N9 | C16 | 121.3° | 121.2° |
| H37 | N9 | C16 | 119.3° | 120.0° |
| C22 | C21 | H38 | 108.8° | 109.3° |
| C22 | C21 | H39 | 108.8° | 109.2° |
| C21 | C22 | O6 | 120.5° | 119.5° |
| C21 | C22 | N10 | 118.5° | 119.8° |
| H38 | C21 | H39 | 109.5° | 110.0° |
| O6 | C22 | N10 | 121.0° | 120.7° |
| C23 | N10 | H40 | 119.8° | 119.3° |
| N10 | C23 | C24 | 113.1° | 110.7° |
| N10 | C23 | C25 | 106.7° | 110.2° |
| N10 | C23 | H41 | 110.3° | 108.3° |
| C23 | N10 | C22 | 120.3° | 121.5° |
| H40 | N10 | C22 | 119.9° | 119.2° |
| C24 | C23 | C25 | 107.6° | 110.6° |
| C24 | C23 | H41 | 109.4° | 108.6° |
| C23 | C24 | O7 | 120.5° | 120.1° |
| C23 | C24 | N11 | 116.5° | 120.2° |
| C25 | C23 | H41 | 109.6° | 108.3° |
| C23 | C25 | S3 | 112.8° | 109.0° |
| C23 | C25 | H42 | 108.7° | 110.1° |
| C23 | C25 | H43 | 108.6° | 109.7° |
| O7 | C24 | N11 | 122.9° | 119.7° |
| S3 | C25 | H42 | 108.6° | 109.4° |
| S3 | C25 | H43 | 108.6° | 109.4° |
| C25 | S3 | S2 | 101.4° | 102.8° |
| H42 | C25 | H43 | 109.5° | 109.3° |
| C26 | N11 | H44 | 119.9° | 119.8° |
| N11 | C26 | C27 | 111.0° | 110.1° |
| N11 | C26 | C28 | 111.0° | 109.2° |
| N11 | C26 | H45 | 109.8° | 109.4° |
| C26 | N11 | C24 | 120.2° | 120.5° |
| H44 | N11 | C24 | 119.9° | 119.7° |
| C27 | C26 | C28 | 108.3° | 109.6° |
| C27 | C26 | H45 | 108.4° | 109.2° |
| C26 | C27 | O8 | 121.6° | 119.9° |
| C26 | C27 | N12 | 114.1° | 119.8° |
| C28 | C26 | H45 | 108.2° | 109.3° |
| C26 | C28 | C29 | 116.0° | 109.5° |
| C26 | C28 | H46 | 107.8° | 109.5° |
| C26 | C28 | H47 | 107.8° | 109.5° |
| O8 | C27 | N12 | 124.2° | 120.3° |
| C29 | C28 | H46 | 107.8° | 109.4° |
| C29 | C28 | H47 | 107.8° | 109.4° |
| C28 | C29 | C30 | 112.8° | 109.5° |
| C28 | C29 | H48 | 108.6° | 109.4° |
| C28 | C29 | H49 | 108.6° | 109.4° |
| H46 | C28 | H47 | 109.5° | 109.4° |
| C30 | C29 | H48 | 108.6° | 109.5° |
| C30 | C29 | H49 | 108.6° | 109.5° |
| C29 | C30 | O9 | 119.3° | 120.0° |
| C29 | C30 | O10 | 121.4° | 120.0° |
| H48 | C29 | H49 | 109.5° | 109.4° |
| O9 | C30 | O10 | 119.3° | 120.0° |
| C30 | O10 | H50 | 109.5° | 117.0° |
| C31 | N12 | H51 | 119.7° | 118.5° |
| N12 | C31 | C32 | 112.2° | 109.9° |
| N12 | C31 | C33 | 109.4° | 108.4° |
| N12 | C31 | H52 | 108.4° | 109.4° |
| C31 | N12 | C27 | 120.7° | 121.8° |
| H51 | N12 | C27 | 119.7° | 119.6° |
| C32 | C31 | C33 | 111.3° | 110.4° |
| C32 | C31 | H52 | 107.5° | 109.4° |
| C31 | C32 | O11 | 121.9° | 117.9° |
| C31 | C32 | N14 | 115.3° | 120.6° |
| C33 | C31 | H52 | 107.8° | 109.4° |
| C31 | C33 | C34 | 112.5° | 109.4° |
| C31 | C33 | H53 | 108.7° | 109.5° |
| C31 | C33 | H54 | 108.7° | 109.5° |
| O11 | C32 | N14 | 122.8° | 121.5° |
| C34 | C33 | H53 | 108.7° | 109.4° |
| C34 | C33 | H54 | 108.7° | 109.5° |
| C33 | C34 | O12 | 121.8° | 120.0° |
| C33 | C34 | N13 | 115.3° | 120.0° |
| H53 | C33 | H54 | 109.5° | 109.5° |
| O12 | C34 | N13 | 122.9° | 120.0° |
| C34 | N13 | H55 | 120.0° | 120.0° |
| C34 | N13 | H56 | 120.0° | 120.0° |
| H55 | N13 | H56 | 120.0° | 120.1° |
| C35 | N14 | H57 | 118.4° | 116.3° |
| N14 | C35 | C36 | 111.4° | 110.3° |
| N14 | C35 | C37 | 109.7° | 112.1° |
| N14 | C35 | H58 | 108.6° | 107.8° |
| C35 | N14 | C32 | 123.2° | 124.4° |
| H57 | N14 | C32 | 118.4° | 119.2° |
| C36 | C35 | C37 | 111.3° | 110.9° |
| C36 | C35 | H58 | 107.8° | 107.6° |
| C35 | C36 | O13 | 119.1° | 120.1° |
| C35 | C36 | N17 | 116.6° | 119.6° |
| C37 | C35 | H58 | 107.8° | 108.0° |
| C35 | C37 | C38 | 112.2° | 109.5° |
| C35 | C37 | H59 | 108.7° | 109.5° |
| C35 | C37 | H60 | 108.7° | 109.5° |
| O13 | C36 | N17 | 124.2° | 120.4° |
| C38 | C37 | H59 | 108.8° | 109.5° |
| C38 | C37 | H60 | 108.8° | 109.5° |
| C37 | C38 | N15 | 122.2° | 126.0° |
| C37 | C38 | C39 | 131.4° | 126.0° |
| H59 | C37 | H60 | 109.5° | 109.4° |
| N15 | C38 | C39 | 106.2° | 108.0° |
| C38 | N15 | C40 | 109.5° | 109.3° |
| C38 | N15 | H61 | 125.3° | 125.3° |
| C38 | C39 | N16 | 107.6° | 106.8° |
| C38 | C39 | H62 | 126.2° | 126.6° |
| C40 | N15 | H61 | 125.2° | 125.4° |
| N15 | C40 | N16 | 108.3° | 108.7° |
| N15 | C40 | H63 | 125.9° | 125.6° |
| N16 | C39 | H62 | 126.2° | 126.6° |
| C39 | N16 | C40 | 108.5° | 107.2° |
| C39 | N16 | H64 | 125.8° | 126.3° |
| N16 | C40 | H63 | 125.9° | 125.6° |
| C40 | N16 | H64 | 125.8° | 126.5° |
| C41 | N17 | H65 | 118.4° | 119.2° |
| N17 | C41 | C42 | 108.5° | 110.9° |
| N17 | C41 | C43 | 106.1° | 109.1° |
| N17 | C41 | H66 | 110.2° | 109.4° |
| C41 | N17 | C36 | 123.1° | 121.2° |
| H65 | N17 | C36 | 118.5° | 119.6° |
| C42 | C41 | C43 | 114.1° | 109.2° |
| C42 | C41 | H66 | 108.8° | 109.2° |
| C41 | C42 | O14 | 120.8° | 119.9° |
| C41 | C42 | N21 | 119.0° | 120.0° |
| C43 | C41 | H66 | 109.0° | 108.8° |
| C41 | C43 | C44 | 119.0° | 109.4° |
| C41 | C43 | H67 | 107.1° | 109.4° |
| C41 | C43 | H68 | 107.0° | 109.4° |
| O14 | C42 | N21 | 120.1° | 120.2° |
| C44 | C43 | H67 | 107.0° | 109.5° |
| C44 | C43 | H68 | 107.1° | 109.5° |
| C43 | C44 | C45 | 111.5° | 109.4° |
| C43 | C44 | H69 | 109.0° | 109.5° |
| C43 | C44 | H70 | 109.0° | 109.5° |
| H67 | C43 | H68 | 109.5° | 109.5° |
| C45 | C44 | H69 | 108.9° | 109.4° |
| C45 | C44 | H70 | 109.0° | 109.4° |
| C44 | C45 | N18 | 111.8° | 109.4° |
| C44 | C45 | H71 | 108.9° | 109.4° |
| C44 | C45 | H72 | 108.9° | 109.4° |
| H69 | C44 | H70 | 109.5° | 109.5° |
| N18 | C45 | H71 | 108.9° | 109.5° |
| N18 | C45 | H72 | 108.9° | 109.5° |
| C45 | N18 | C46 | 125.7° | 119.9° |
| C45 | N18 | H73 | 117.1° | 120.0° |
| H71 | C45 | H72 | 109.4° | 109.5° |
| C46 | N18 | H73 | 117.2° | 120.0° |
| N18 | C46 | N19 | 121.3° | 120.0° |
| N18 | C46 | N20 | 118.6° | 120.0° |
| N19 | C46 | N20 | 120.2° | 120.0° |
| C46 | N19 | H74 | 120.0° | 120.0° |
| C46 | N19 | H75 | 120.0° | 120.0° |
| C46 | N20 | H76 | 120.0° | 120.0° |
| C46 | N20 | H77 | 120.0° | 120.0° |
| H74 | N19 | H75 | 120.0° | 120.0° |
| H76 | N20 | H77 | 120.0° | 120.0° |
| C47 | N21 | H78 | 120.7° | 119.5° |
| N21 | C47 | C48 | 111.0° | 109.5° |
| N21 | C47 | C49 | 113.8° | 109.4° |
| N21 | C47 | H79 | 103.5° | 109.8° |
| C47 | N21 | C42 | 118.7° | 120.8° |
| H78 | N21 | C42 | 120.6° | 119.7° |
| C48 | C47 | C49 | 120.1° | 109.1° |
| C48 | C47 | H79 | 103.1° | 109.5° |
| C47 | C48 | O15 | 115.5° | 120.0° |
| C47 | C48 | N22 | 126.9° | 120.0° |
| C49 | C47 | H79 | 102.9° | 109.5° |
| C47 | C49 | S4 | 122.2° | 109.9° |
| C47 | C49 | H80 | 106.2° | 109.3° |
| C47 | C49 | H81 | 106.2° | 109.5° |
| O15 | C48 | N22 | 117.4° | 120.0° |
| S4 | C49 | H80 | 106.2° | 109.4° |
| S4 | C49 | H81 | 106.2° | 109.5° |
| C49 | S4 | S1 | 105.3° | 102.8° |
| H80 | C49 | H81 | 109.4° | 109.3° |
| C50 | N22 | H82 | 115.3° | 119.9° |
| N22 | C50 | C51 | 114.9° | 109.4° |
| N22 | C50 | C52 | 111.3° | 109.5° |
| N22 | C50 | H83 | 105.4° | 109.5° |
| C50 | N22 | C48 | 129.5° | 120.0° |
| H82 | N22 | C48 | 115.2° | 120.0° |
| C51 | C50 | C52 | 114.8° | 109.5° |
| C51 | C50 | H83 | 104.6° | 109.5° |
| C50 | C51 | O16 | 120.9° | 120.0° |
| C50 | C51 | N23 | 122.3° | 120.0° |
| C52 | C50 | H83 | 104.6° | 109.4° |
| C50 | C52 | C53 | 117.5° | 109.5° |
| C50 | C52 | H84 | 107.4° | 109.5° |
| C50 | C52 | H85 | 107.4° | 109.5° |
| O16 | C51 | N23 | 116.8° | 120.0° |
| C53 | C52 | H84 | 107.4° | 109.4° |
| C53 | C52 | H85 | 107.4° | 109.5° |
| C52 | C53 | C54 | 115.4° | 109.5° |
| C52 | C53 | C55 | 112.5° | 109.4° |
| C52 | C53 | H86 | 105.6° | 109.5° |
| H84 | C52 | H85 | 109.5° | 109.4° |
| C54 | C53 | C55 | 110.6° | 109.5° |
| C54 | C53 | H86 | 105.8° | 109.5° |
| C53 | C54 | H87 | 109.5° | 109.4° |
| C53 | C54 | H88 | 109.5° | 109.5° |
| C53 | C54 | H89 | 109.5° | 109.4° |
| C55 | C53 | H86 | 106.0° | 109.5° |
| C53 | C55 | H90 | 109.5° | 109.5° |
| C53 | C55 | H91 | 109.5° | 109.5° |
| C53 | C55 | H92 | 109.4° | 109.4° |
| H87 | C54 | H88 | 109.5° | 109.5° |
| H87 | C54 | H89 | 109.5° | 109.5° |
| H88 | C54 | H89 | 109.4° | 109.5° |
| H90 | C55 | H91 | 109.4° | 109.4° |
| H90 | C55 | H92 | 109.5° | 109.4° |
| H91 | C55 | H92 | 109.4° | 109.5° |
| H93 | N23 | H94 | 120.0° | 120.1° |
| H93 | N23 | C51 | 120.0° | 120.0° |
| H94 | N23 | C51 | 120.0° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | H1 | H2 | 120.0° | 124.0° |
| N1 | C1 | C2 | C3 | 123.1° | 119.4° |
| N1 | C1 | C2 | H3 | 117.7° | 120.7° |
| N1 | C1 | C3 | H3 | 117.6° | 119.6° |
| N1 | C1 | C2 | O1 | 14.9° | 161.2° |
| N1 | C1 | C3 | S1 | 57.1° | 92.0° |
| N1 | C1 | C3 | H4 | 64.1° | 27.6° |
| N1 | C1 | C3 | H5 | 178.4° | 148.2° |
| N1 | C1 | C2 | N2 | 167.2° | 19.7° |
| H1 | N1 | C1 | C2 | 180.0° | 60.0° |
| H1 | N1 | C1 | C3 | 54.3° | 179.8° |
| H1 | N1 | C1 | H3 | 62.9° | 61.0° |
| H2 | N1 | C1 | C2 | 60.0° | 63.9° |
| H2 | N1 | C1 | C3 | 174.4° | 55.8° |
| H2 | N1 | C1 | H3 | 57.1° | 175.1° |
| C2 | C1 | C3 | H3 | 118.9° | 120.5° |
| C1 | C2 | O1 | N2 | 177.8° | 179.1° |
| C2 | C1 | C3 | S1 | 179.5° | 148.2° |
| C2 | C1 | C3 | H4 | 59.3° | 92.3° |
| C2 | C1 | C3 | H5 | 58.2° | 28.3° |
| C1 | C2 | N2 | C4 | 162.3° | 172.4° |
| C1 | C2 | N2 | H6 | 17.7° | 9.5° |
| C3 | C1 | C2 | O1 | 108.2° | 41.8° |
| C1 | C3 | S1 | H4 | 121.2° | 119.6° |
| C1 | C3 | S1 | H5 | 121.2° | 120.2° |
| C1 | C3 | H4 | H5 | 116.0° | 120.6° |
| C3 | C1 | C2 | N2 | 69.7° | 139.1° |
| C1 | C3 | S1 | S4 | 158.9° | 144.1° |
| H3 | C1 | C2 | O1 | 132.6° | 78.1° |
| H3 | C1 | C3 | S1 | 60.5° | 27.6° |
| H3 | C1 | C3 | H4 | 178.2° | 147.2° |
| H3 | C1 | C3 | H5 | 60.7° | 92.2° |
| H3 | C1 | C2 | N2 | 49.5° | 101.0° |
| O1 | C2 | N2 | C4 | 19.8° | 8.5° |
| O1 | C2 | N2 | H6 | 160.2° | 169.6° |
| S1 | C3 | H4 | H5 | 116.1° | 119.8° |
| C3 | S1 | S4 | C49 | 76.9° | 176.8° |
| H4 | C3 | S1 | S4 | 79.8° | 96.3° |
| H5 | C3 | S1 | S4 | 37.7° | 23.9° |
| C4 | N2 | H6 | C2 | 180.0° | 178.2° |
| N2 | C4 | C5 | C6 | 123.4° | 121.7° |
| N2 | C4 | C5 | H7 | 118.0° | 119.1° |
| N2 | C4 | C6 | H7 | 117.2° | 118.1° |
| N2 | C4 | C5 | O2 | 49.3° | 15.3° |
| N2 | C4 | C6 | S2 | 173.9° | 66.5° |
| N2 | C4 | C6 | H8 | 53.6° | 53.1° |
| N2 | C4 | C6 | H9 | 65.9° | 173.1° |
| N2 | C4 | C5 | N3 | 129.1° | 164.0° |
| H6 | N2 | C4 | C5 | 113.8° | 121.3° |
| H6 | N2 | C4 | C6 | 12.5° | 116.1° |
| H6 | N2 | C4 | H7 | 129.0° | 1.9° |
| C5 | C4 | C6 | H7 | 118.5° | 119.6° |
| C4 | C5 | O2 | N3 | 178.3° | 179.3° |
| C5 | C4 | C6 | S2 | 61.8° | 171.2° |
| C5 | C4 | C6 | H8 | 178.0° | 69.2° |
| C5 | C4 | C6 | H9 | 58.4° | 50.8° |
| C4 | C5 | N3 | C7 | 179.9° | 179.8° |
| C4 | C5 | N3 | H10 | 0.1° | 0.8° |
| C5 | C4 | N2 | C2 | 66.2° | 60.5° |
| C6 | C4 | C5 | O2 | 74.1° | 106.4° |
| C4 | C6 | S2 | H8 | 120.2° | 119.9° |
| C4 | C6 | S2 | H9 | 120.2° | 120.5° |
| C4 | C6 | H8 | H9 | 119.4° | 120.6° |
| C6 | C4 | N2 | C2 | 167.5° | 62.1° |
| C6 | C4 | C5 | N3 | 107.6° | 74.3° |
| C4 | C6 | S2 | S3 | 82.5° | 146.0° |
| H7 | C4 | C5 | O2 | 167.3° | 134.4° |
| H7 | C4 | C6 | S2 | 56.6° | 51.6° |
| H7 | C4 | C6 | H8 | 63.6° | 171.2° |
| H7 | C4 | C6 | H9 | 176.9° | 68.8° |
| H7 | C4 | N2 | C2 | 50.9° | 179.9° |
| H7 | C4 | C5 | N3 | 11.1° | 44.9° |
| O2 | C5 | N3 | C7 | 1.8° | 0.5° |
| O2 | C5 | N3 | H10 | 178.3° | 178.5° |
| S2 | C6 | H8 | H9 | 119.3° | 120.1° |
| C6 | S2 | S3 | C25 | 74.8° | 85.0° |
| H8 | C6 | S2 | S3 | 157.2° | 94.1° |
| H9 | C6 | S2 | S3 | 37.7° | 25.5° |
| C7 | N3 | H10 | C5 | 180.0° | 179.0° |
| N3 | C7 | C8 | C9 | 118.4° | 120.0° |
| N3 | C7 | C8 | H11 | 120.7° | 120.6° |
| N3 | C7 | C9 | H11 | 124.3° | 120.1° |
| N3 | C7 | C8 | O3 | 28.0° | 70.7° |
| N3 | C7 | C9 | C10 | 52.6° | 66.8° |
| N3 | C7 | C9 | H12 | 68.0° | 53.2° |
| N3 | C7 | C9 | H13 | 173.3° | 173.3° |
| N3 | C7 | C8 | N4 | 155.2° | 109.8° |
| H10 | N3 | C7 | C8 | 71.1° | 25.4° |
| H10 | N3 | C7 | C9 | 44.2° | 94.5° |
| H10 | N3 | C7 | H11 | 168.3° | 145.6° |
| C8 | C7 | C9 | H11 | 120.9° | 119.3° |
| C7 | C8 | O3 | N4 | 176.5° | 179.4° |
| C8 | C7 | C9 | C10 | 167.4° | 172.5° |
| C8 | C7 | C9 | H12 | 46.8° | 67.4° |
| C8 | C7 | C9 | H13 | 71.9° | 52.6° |
| C7 | C8 | N4 | C13 | 170.8° | 173.9° |
| C7 | C8 | N4 | H21 | 9.2° | 6.5° |
| C8 | C7 | N3 | C5 | 108.9° | 155.6° |
| C9 | C7 | C8 | O3 | 90.4° | 49.3° |
| C7 | C9 | C10 | H12 | 120.6° | 120.0° |
| C7 | C9 | C10 | H13 | 120.6° | 119.9° |
| C7 | C9 | H12 | H13 | 118.0° | 120.0° |
| C7 | C9 | C10 | C11 | 158.6° | 174.4° |
| C7 | C9 | C10 | C12 | 76.4° | 65.6° |
| C7 | C9 | C10 | H14 | 39.8° | 54.4° |
| C9 | C7 | N3 | C5 | 135.9° | 84.5° |
| C9 | C7 | C8 | N4 | 86.3° | 130.1° |
| H11 | C7 | C8 | O3 | 148.7° | 168.7° |
| H11 | C7 | C9 | C10 | 71.6° | 53.3° |
| H11 | C7 | C9 | H12 | 167.7° | 173.3° |
| H11 | C7 | C9 | H13 | 49.0° | 66.6° |
| H11 | C7 | N3 | C5 | 11.7° | 35.4° |
| H11 | C7 | C8 | N4 | 34.6° | 10.8° |
| O3 | C8 | N4 | C13 | 5.8° | 6.7° |
| O3 | C8 | N4 | H21 | 174.2° | 172.9° |
| C10 | C9 | H12 | H13 | 118.1° | 120.0° |
| C9 | C10 | C11 | C12 | 121.5° | 120.0° |
| C9 | C10 | C11 | H14 | 118.9° | 120.0° |
| C9 | C10 | C12 | H14 | 116.5° | 120.0° |
| C9 | C10 | C11 | H15 | 180.0° | 63.7° |
| C9 | C10 | C11 | H16 | 60.0° | 176.4° |
| C9 | C10 | C11 | H17 | 60.0° | 56.4° |
| C9 | C10 | C12 | H18 | 180.0° | 60.0° |
| C9 | C10 | C12 | H19 | 60.0° | 180.0° |
| C9 | C10 | C12 | H20 | 60.0° | 59.9° |
| H12 | C9 | C10 | C11 | 38.0° | 54.3° |
| H12 | C9 | C10 | C12 | 163.0° | 174.3° |
| H12 | C9 | C10 | H14 | 80.8° | 65.6° |
| H13 | C9 | C10 | C11 | 80.8° | 65.7° |
| H13 | C9 | C10 | C12 | 44.2° | 54.3° |
| H13 | C9 | C10 | H14 | 160.5° | 174.3° |
| C11 | C10 | C12 | H14 | 119.7° | 120.0° |
| C10 | C11 | H15 | H16 | 120.0° | 120.0° |
| C10 | C11 | H15 | H17 | 120.0° | 120.1° |
| C10 | C11 | H16 | H17 | 120.0° | 120.0° |
| C11 | C10 | C12 | H18 | 56.2° | 179.9° |
| C11 | C10 | C12 | H19 | 63.8° | 60.1° |
| C11 | C10 | C12 | H20 | 176.2° | 60.0° |
| C12 | C10 | C11 | H15 | 58.5° | 56.3° |
| C12 | C10 | C11 | H16 | 178.5° | 63.6° |
| C12 | C10 | C11 | H17 | 61.5° | 176.4° |
| C10 | C12 | H18 | H19 | 120.0° | 120.0° |
| C10 | C12 | H18 | H20 | 120.0° | 119.9° |
| C10 | C12 | H19 | H20 | 120.0° | 120.0° |
| H14 | C10 | C11 | H15 | 61.1° | 176.4° |
| H14 | C10 | C11 | H16 | 58.9° | 56.4° |
| H14 | C10 | C11 | H17 | 178.9° | 63.6° |
| H14 | C10 | C12 | H18 | 63.5° | 60.0° |
| H14 | C10 | C12 | H19 | 176.5° | 60.0° |
| H14 | C10 | C12 | H20 | 56.5° | 179.9° |
| H15 | C11 | H16 | H17 | 120.0° | 120.0° |
| H18 | C12 | H19 | H20 | 120.0° | 120.0° |
| C13 | N4 | H21 | C8 | 180.0° | 179.6° |
| N4 | C13 | C14 | H22 | 120.4° | 118.7° |
| N4 | C13 | C14 | H23 | 120.4° | 122.0° |
| N4 | C13 | H22 | H23 | 118.9° | 120.3° |
| N4 | C13 | C14 | O4 | 16.8° | 91.1° |
| N4 | C13 | C14 | N5 | 161.6° | 89.2° |
| H21 | N4 | C13 | C14 | 96.6° | 37.7° |
| H21 | N4 | C13 | H22 | 23.8° | 81.1° |
| H21 | N4 | C13 | H23 | 143.0° | 159.8° |
| C14 | C13 | H22 | H23 | 118.8° | 120.6° |
| C13 | C14 | O4 | N5 | 178.3° | 179.8° |
| C13 | C14 | N5 | C15 | 169.3° | 14.9° |
| C13 | C14 | N5 | H24 | 10.7° | 165.3° |
| C14 | C13 | N4 | C8 | 83.4° | 142.7° |
| H22 | C13 | C14 | O4 | 103.6° | 27.6° |
| H22 | C13 | N4 | C8 | 156.2° | 98.5° |
| H22 | C13 | C14 | N5 | 77.9° | 152.1° |
| H23 | C13 | C14 | O4 | 137.2° | 146.9° |
| H23 | C13 | N4 | C8 | 37.0° | 20.6° |
| H23 | C13 | C14 | N5 | 41.2° | 32.8° |
| O4 | C14 | N5 | C15 | 12.3° | 164.8° |
| O4 | C14 | N5 | H24 | 167.7° | 14.9° |
| C15 | N5 | H24 | C14 | 180.0° | 179.8° |
| N5 | C15 | C16 | C17 | 124.3° | 120.6° |
| N5 | C15 | C16 | H25 | 119.8° | 120.1° |
| N5 | C15 | C17 | H25 | 116.5° | 122.5° |
| N5 | C15 | C16 | O5 | 163.2° | 108.7° |
| N5 | C15 | C17 | C18 | 72.4° | 175.7° |
| N5 | C15 | C17 | H26 | 166.8° | 55.8° |
| N5 | C15 | C17 | H27 | 48.4° | 64.3° |
| N5 | C15 | C16 | N9 | 15.5° | 70.9° |
| H24 | N5 | C15 | C16 | 94.3° | 3.1° |
| H24 | N5 | C15 | C17 | 29.3° | 115.3° |
| H24 | N5 | C15 | H25 | 145.9° | 122.5° |
| C16 | C15 | C17 | H25 | 115.8° | 118.8° |
| C15 | C16 | O5 | N9 | 178.6° | 179.6° |
| C16 | C15 | C17 | C18 | 55.3° | 65.6° |
| C16 | C15 | C17 | H26 | 65.5° | 174.4° |
| C16 | C15 | C17 | H27 | 176.1° | 54.4° |
| C15 | C16 | N9 | C21 | 174.7° | 172.3° |
| C15 | C16 | N9 | H37 | 5.3° | 8.4° |
| C16 | C15 | N5 | C14 | 85.7° | 176.6° |
| C17 | C15 | C16 | O5 | 72.5° | 130.7° |
| C15 | C17 | C18 | H26 | 120.8° | 119.9° |
| C15 | C17 | C18 | H27 | 120.9° | 120.0° |
| C15 | C17 | H26 | H27 | 117.4° | 120.0° |
| C15 | C17 | C18 | C19 | 173.8° | 175.3° |
| C15 | C17 | C18 | H28 | 53.7° | 64.7° |
| C15 | C17 | C18 | H29 | 66.0° | 55.2° |
| C17 | C15 | N5 | C14 | 150.7° | 64.9° |
| C17 | C15 | C16 | N9 | 108.8° | 49.7° |
| H25 | C15 | C16 | O5 | 43.4° | 11.4° |
| H25 | C15 | C17 | C18 | 171.0° | 53.2° |
| H25 | C15 | C17 | H26 | 50.2° | 66.7° |
| H25 | C15 | C17 | H27 | 68.1° | 173.2° |
| H25 | C15 | N5 | C14 | 34.1° | 57.3° |
| H25 | C15 | C16 | N9 | 135.3° | 169.0° |
| O5 | C16 | N9 | C21 | 6.7° | 8.1° |
| O5 | C16 | N9 | H37 | 173.4° | 171.2° |
| C18 | C17 | H26 | H27 | 117.4° | 120.0° |
| C17 | C18 | C19 | H28 | 120.2° | 120.0° |
| C17 | C18 | C19 | H29 | 120.2° | 120.1° |
| C17 | C18 | H28 | H29 | 119.4° | 120.0° |
| C17 | C18 | C19 | N6 | 73.6° | 179.7° |
| C17 | C18 | C19 | H30 | 165.9° | 60.3° |
| C17 | C18 | C19 | H31 | 46.9° | 59.7° |
| H26 | C17 | C18 | C19 | 65.3° | 55.4° |
| H26 | C17 | C18 | H28 | 174.5° | 175.4° |
| H26 | C17 | C18 | H29 | 54.9° | 64.7° |
| H27 | C17 | C18 | C19 | 53.0° | 64.7° |
| H27 | C17 | C18 | H28 | 67.2° | 55.4° |
| H27 | C17 | C18 | H29 | 173.2° | 175.3° |
| C19 | C18 | H28 | H29 | 119.5° | 120.0° |
| C18 | C19 | N6 | H30 | 120.5° | 120.0° |
| C18 | C19 | N6 | H31 | 120.5° | 120.0° |
| C18 | C19 | H30 | H31 | 118.7° | 120.0° |
| C18 | C19 | N6 | C20 | 157.0° | 174.7° |
| C18 | C19 | N6 | H32 | 22.9° | 5.4° |
| H28 | C18 | C19 | N6 | 46.6° | 59.6° |
| H28 | C18 | C19 | H30 | 73.9° | 179.7° |
| H28 | C18 | C19 | H31 | 167.0° | 60.3° |
| H29 | C18 | C19 | N6 | 166.2° | 60.3° |
| H29 | C18 | C19 | H30 | 45.8° | 59.8° |
| H29 | C18 | C19 | H31 | 73.3° | 179.8° |
| N6 | C19 | H30 | H31 | 118.7° | 120.0° |
| C19 | N6 | C20 | H32 | 180.0° | 180.0° |
| C19 | N6 | C20 | N7 | 3.2° | 3.9° |
| C19 | N6 | C20 | N8 | 176.0° | 176.2° |
| H30 | C19 | N6 | C20 | 36.6° | 54.6° |
| H30 | C19 | N6 | H32 | 143.4° | 125.4° |
| H31 | C19 | N6 | C20 | 82.5° | 65.4° |
| H31 | C19 | N6 | H32 | 97.5° | 114.6° |
| N6 | C20 | N7 | N8 | 179.1° | 180.0° |
| N6 | C20 | N7 | H33 | 179.1° | 6.0° |
| N6 | C20 | N7 | H34 | 0.9° | 174.1° |
| N6 | C20 | N8 | H35 | 179.1° | 5.2° |
| N6 | C20 | N8 | H36 | 0.9° | 174.8° |
| H32 | N6 | C20 | N7 | 176.9° | 176.1° |
| H32 | N6 | C20 | N8 | 4.0° | 3.9° |
| C20 | N7 | H33 | H34 | 180.0° | 180.0° |
| N7 | C20 | N8 | H35 | 0.0° | 174.8° |
| N7 | C20 | N8 | H36 | 180.0° | 5.1° |
| N8 | C20 | N7 | H33 | 0.0° | 174.0° |
| N8 | C20 | N7 | H34 | 180.0° | 6.0° |
| C20 | N8 | H35 | H36 | 180.0° | 179.9° |
| C21 | N9 | H37 | C16 | 180.0° | 179.3° |
| N9 | C21 | C22 | H38 | 120.4° | 119.6° |
| N9 | C21 | C22 | H39 | 120.4° | 119.9° |
| N9 | C21 | H38 | H39 | 118.8° | 120.9° |
| N9 | C21 | C22 | O6 | 127.7° | 62.6° |
| N9 | C21 | C22 | N10 | 53.6° | 117.4° |
| H37 | N9 | C21 | C22 | 85.0° | 27.2° |
| H37 | N9 | C21 | H38 | 154.6° | 92.3° |
| H37 | N9 | C21 | H39 | 35.4° | 146.7° |
| C22 | C21 | H38 | H39 | 118.7° | 119.9° |
| C21 | C22 | O6 | N10 | 178.6° | 180.0° |
| C21 | C22 | N10 | C23 | 171.0° | 179.1° |
| C21 | C22 | N10 | H40 | 9.1° | 0.2° |
| C22 | C21 | N9 | C16 | 95.0° | 153.5° |
| H38 | C21 | C22 | O6 | 111.9° | 57.1° |
| H38 | C21 | N9 | C16 | 25.4° | 87.0° |
| H38 | C21 | C22 | N10 | 66.8° | 123.0° |
| H39 | C21 | C22 | O6 | 7.3° | 177.5° |
| H39 | C21 | N9 | C16 | 144.6° | 34.0° |
| H39 | C21 | C22 | N10 | 174.0° | 2.5° |
| O6 | C22 | N10 | C23 | 10.4° | 0.8° |
| O6 | C22 | N10 | H40 | 169.6° | 179.9° |
| C23 | N10 | H40 | C22 | 180.0° | 179.3° |
| N10 | C23 | C24 | C25 | 117.6° | 122.4° |
| N10 | C23 | C24 | H41 | 123.3° | 118.8° |
| N10 | C23 | C25 | H41 | 119.4° | 118.4° |
| N10 | C23 | C24 | O7 | 151.4° | 5.7° |
| N10 | C23 | C25 | S3 | 62.4° | 66.2° |
| N10 | C23 | C25 | H42 | 58.0° | 53.8° |
| N10 | C23 | C25 | H43 | 177.1° | 174.1° |
| N10 | C23 | C24 | N11 | 26.0° | 173.8° |
| H40 | N10 | C23 | C24 | 46.8° | 117.9° |
| H40 | N10 | C23 | C25 | 71.4° | 119.4° |
| H40 | N10 | C23 | H41 | 169.6° | 1.0° |
| C24 | C23 | C25 | H41 | 118.9° | 118.9° |
| C23 | C24 | O7 | N11 | 177.3° | 179.6° |
| C24 | C23 | C25 | S3 | 175.9° | 171.1° |
| C24 | C23 | C25 | H42 | 63.6° | 68.9° |
| C24 | C23 | C25 | H43 | 55.5° | 51.4° |
| C23 | C24 | N11 | C26 | 178.9° | 176.4° |
| C23 | C24 | N11 | H44 | 1.2° | 3.6° |
| C24 | C23 | N10 | C22 | 133.2° | 62.8° |
| C25 | C23 | C24 | O7 | 33.8° | 116.7° |
| C23 | C25 | S3 | H42 | 120.5° | 120.5° |
| C23 | C25 | S3 | H43 | 120.5° | 119.9° |
| C23 | C25 | H42 | H43 | 118.5° | 120.5° |
| C23 | C25 | S3 | S2 | 62.4° | 169.3° |
| C25 | C23 | N10 | C22 | 108.7° | 59.9° |
| C25 | C23 | C24 | N11 | 143.6° | 63.7° |
| H41 | C23 | C24 | O7 | 85.3° | 124.5° |
| H41 | C23 | C25 | S3 | 57.0° | 52.1° |
| H41 | C23 | C25 | H42 | 177.5° | 172.2° |
| H41 | C23 | C25 | H43 | 63.5° | 67.6° |
| H41 | C23 | N10 | C22 | 10.3° | 178.3° |
| H41 | C23 | C24 | N11 | 97.3° | 55.0° |
| O7 | C24 | N11 | C26 | 3.7° | 3.2° |
| O7 | C24 | N11 | H44 | 176.2° | 176.8° |
| S3 | C25 | H42 | H43 | 118.5° | 119.7° |
| H42 | C25 | S3 | S2 | 177.1° | 70.2° |
| H43 | C25 | S3 | S2 | 58.1° | 49.5° |
| C26 | N11 | H44 | C24 | 180.0° | 179.9° |
| N11 | C26 | C27 | C28 | 122.1° | 120.1° |
| N11 | C26 | C27 | H45 | 120.7° | 120.1° |
| N11 | C26 | C28 | H45 | 120.6° | 119.7° |
| N11 | C26 | C27 | O8 | 31.0° | 1.0° |
| N11 | C26 | C28 | C29 | 60.8° | 65.0° |
| N11 | C26 | C28 | H46 | 60.1° | 55.0° |
| N11 | C26 | C28 | H47 | 178.2° | 175.0° |
| N11 | C26 | C27 | N12 | 151.9° | 179.1° |
| H44 | N11 | C26 | C27 | 120.2° | 98.1° |
| H44 | N11 | C26 | C28 | 0.4° | 22.3° |
| H44 | N11 | C26 | H45 | 120.0° | 141.9° |
| C27 | C26 | C28 | H45 | 117.3° | 119.7° |
| C26 | C27 | O8 | N12 | 176.8° | 180.0° |
| C27 | C26 | C28 | C29 | 177.0° | 174.3° |
| C27 | C26 | C28 | H46 | 62.1° | 65.7° |
| C27 | C26 | C28 | H47 | 56.0° | 54.3° |
| C26 | C27 | N12 | C31 | 168.2° | 177.3° |
| C26 | C27 | N12 | H51 | 11.8° | 1.9° |
| C27 | C26 | N11 | C24 | 59.8° | 82.0° |
| C28 | C26 | C27 | O8 | 91.2° | 121.1° |
| C26 | C28 | C29 | H46 | 120.9° | 120.1° |
| C26 | C28 | C29 | H47 | 121.0° | 120.0° |
| C26 | C28 | H46 | H47 | 117.1° | 120.0° |
| C26 | C28 | C29 | C30 | 84.8° | 180.0° |
| C26 | C28 | C29 | H48 | 154.7° | 59.9° |
| C26 | C28 | C29 | H49 | 35.7° | 60.0° |
| C28 | C26 | N11 | C24 | 179.6° | 157.7° |
| C28 | C26 | C27 | N12 | 85.9° | 58.9° |
| H45 | C26 | C27 | O8 | 151.7° | 119.1° |
| H45 | C26 | C28 | C29 | 59.7° | 54.6° |
| H45 | C26 | C28 | H46 | 179.4° | 174.7° |
| H45 | C26 | C28 | H47 | 61.2° | 65.4° |
| H45 | C26 | N11 | C24 | 60.0° | 38.0° |
| H45 | C26 | C27 | N12 | 31.2° | 60.8° |
| O8 | C27 | N12 | C31 | 8.8° | 2.7° |
| O8 | C27 | N12 | H51 | 171.2° | 178.2° |
| C29 | C28 | H46 | H47 | 117.1° | 119.9° |
| C28 | C29 | C30 | H48 | 120.5° | 120.0° |
| C28 | C29 | C30 | H49 | 120.5° | 120.0° |
| C28 | C29 | H48 | H49 | 118.4° | 119.9° |
| C28 | C29 | C30 | O9 | 11.3° | 0.0° |
| C28 | C29 | C30 | O10 | 170.3° | 180.0° |
| H46 | C28 | C29 | C30 | 36.1° | 60.0° |
| H46 | C28 | C29 | H48 | 84.4° | 180.0° |
| H46 | C28 | C29 | H49 | 156.6° | 60.1° |
| H47 | C28 | C29 | C30 | 154.2° | 59.9° |
| H47 | C28 | C29 | H48 | 33.7° | 60.1° |
| H47 | C28 | C29 | H49 | 85.3° | 180.0° |
| C30 | C29 | H48 | H49 | 118.5° | 120.0° |
| C29 | C30 | O9 | O10 | 178.4° | 180.0° |
| C29 | C30 | O10 | H50 | 178.4° | 180.0° |
| H48 | C29 | C30 | O9 | 131.8° | 120.0° |
| H48 | C29 | C30 | O10 | 49.8° | 60.0° |
| H49 | C29 | C30 | O9 | 109.2° | 120.0° |
| H49 | C29 | C30 | O10 | 69.2° | 60.0° |
| O9 | C30 | O10 | H50 | 0.0° | 0.0° |
| C31 | N12 | H51 | C27 | 180.0° | 179.2° |
| N12 | C31 | C32 | C33 | 123.0° | 119.5° |
| N12 | C31 | C32 | H52 | 119.1° | 120.1° |
| N12 | C31 | C33 | H52 | 117.7° | 119.2° |
| N12 | C31 | C32 | O11 | 140.2° | 36.8° |
| N12 | C31 | C33 | C34 | 165.9° | 65.0° |
| N12 | C31 | C33 | H53 | 45.5° | 54.9° |
| N12 | C31 | C33 | H54 | 73.7° | 175.0° |
| N12 | C31 | C32 | N14 | 39.3° | 145.3° |
| H51 | N12 | C31 | C32 | 126.4° | 102.3° |
| H51 | N12 | C31 | C33 | 109.5° | 18.4° |
| H51 | N12 | C31 | H52 | 7.8° | 137.6° |
| C32 | C31 | C33 | H52 | 117.7° | 120.4° |
| C31 | C32 | O11 | N14 | 179.4° | 177.8° |
| C32 | C31 | C33 | C34 | 69.5° | 174.6° |
| C32 | C31 | C33 | H53 | 170.1° | 65.5° |
| C32 | C31 | C33 | H54 | 50.9° | 54.6° |
| C31 | C32 | N14 | C35 | 176.5° | 166.2° |
| C31 | C32 | N14 | H57 | 3.4° | 16.6° |
| C32 | C31 | N12 | C27 | 53.6° | 78.5° |
| C33 | C31 | C32 | O11 | 17.2° | 156.3° |
| C31 | C33 | C34 | H53 | 120.4° | 120.0° |
| C31 | C33 | C34 | H54 | 120.4° | 120.0° |
| C31 | C33 | H53 | H54 | 118.6° | 120.0° |
| C31 | C33 | C34 | O12 | 37.7° | 0.1° |
| C31 | C33 | C34 | N13 | 143.0° | 180.0° |
| C33 | C31 | N12 | C27 | 70.5° | 160.8° |
| C33 | C31 | C32 | N14 | 162.2° | 25.8° |
| H52 | C31 | C32 | O11 | 100.7° | 83.3° |
| H52 | C31 | C33 | C34 | 48.2° | 54.2° |
| H52 | C31 | C33 | H53 | 72.2° | 174.2° |
| H52 | C31 | C33 | H54 | 168.7° | 65.8° |
| H52 | C31 | N12 | C27 | 172.2° | 41.6° |
| H52 | C31 | C32 | N14 | 79.9° | 94.6° |
| O11 | C32 | N14 | C35 | 4.0° | 16.0° |
| O11 | C32 | N14 | H57 | 176.0° | 161.1° |
| C34 | C33 | H53 | H54 | 118.6° | 120.0° |
| C33 | C34 | O12 | N13 | 179.3° | 179.9° |
| C33 | C34 | N13 | H55 | 179.3° | 0.0° |
| C33 | C34 | N13 | H56 | 0.7° | 180.0° |
| H53 | C33 | C34 | O12 | 82.8° | 120.0° |
| H53 | C33 | C34 | N13 | 96.6° | 60.1° |
| H54 | C33 | C34 | O12 | 158.1° | 119.9° |
| H54 | C33 | C34 | N13 | 22.6° | 60.0° |
| O12 | C34 | N13 | H55 | 0.0° | 180.0° |
| O12 | C34 | N13 | H56 | 180.0° | 0.0° |
| C34 | N13 | H55 | H56 | 180.0° | 180.0° |
| C35 | N14 | H57 | C32 | 180.0° | 177.3° |
| N14 | C35 | C36 | C37 | 122.9° | 124.8° |
| N14 | C35 | C36 | H58 | 119.1° | 117.3° |
| N14 | C35 | C37 | H58 | 118.2° | 118.6° |
| N14 | C35 | C36 | O13 | 36.5° | 18.8° |
| N14 | C35 | C37 | C38 | 89.3° | 65.0° |
| N14 | C35 | C37 | H59 | 31.2° | 55.0° |
| N14 | C35 | C37 | H60 | 150.3° | 175.0° |
| N14 | C35 | C36 | N17 | 146.0° | 161.2° |
| H57 | N14 | C35 | C36 | 79.4° | 89.9° |
| H57 | N14 | C35 | C37 | 44.4° | 146.1° |
| H57 | N14 | C35 | H58 | 162.1° | 27.4° |
| C36 | C35 | C37 | H58 | 118.0° | 117.7° |
| C35 | C36 | O13 | N17 | 177.2° | 179.9° |
| C36 | C35 | C37 | C38 | 146.9° | 171.3° |
| C36 | C35 | C37 | H59 | 92.7° | 68.7° |
| C36 | C35 | C37 | H60 | 26.5° | 51.3° |
| C35 | C36 | N17 | C41 | 179.4° | 167.6° |
| C35 | C36 | N17 | H65 | 0.6° | 12.4° |
| C36 | C35 | N14 | C32 | 100.6° | 87.3° |
| C37 | C35 | C36 | O13 | 86.3° | 106.0° |
| C35 | C37 | C38 | H59 | 120.4° | 120.0° |
| C35 | C37 | C38 | H60 | 120.4° | 120.0° |
| C35 | C37 | H59 | H60 | 118.7° | 120.0° |
| C35 | C37 | C38 | N15 | 59.8° | 95.0° |
| C35 | C37 | C38 | C39 | 114.2° | 85.3° |
| C37 | C35 | N14 | C32 | 135.6° | 36.7° |
| C37 | C35 | C36 | N17 | 91.1° | 74.0° |
| H58 | C35 | C36 | O13 | 155.6° | 136.2° |
| H58 | C35 | C37 | C38 | 28.9° | 53.6° |
| H58 | C35 | C37 | H59 | 149.3° | 173.6° |
| H58 | C35 | C37 | H60 | 91.5° | 66.4° |
| H58 | C35 | N14 | C32 | 18.0° | 155.4° |
| H58 | C35 | C36 | N17 | 27.0° | 43.9° |
| O13 | C36 | N17 | C41 | 2.1° | 12.5° |
| O13 | C36 | N17 | H65 | 177.9° | 167.5° |
| C38 | C37 | H59 | H60 | 118.8° | 120.0° |
| C37 | C38 | N15 | C39 | 175.3° | 179.7° |
| C37 | C38 | N15 | C40 | 177.7° | 180.0° |
| C37 | C38 | N15 | H61 | 2.3° | 0.1° |
| C37 | C38 | C39 | N16 | 176.5° | 179.9° |
| C37 | C38 | C39 | H62 | 3.5° | 0.0° |
| H59 | C37 | C38 | N15 | 60.6° | 25.0° |
| H59 | C37 | C38 | C39 | 125.4° | 154.7° |
| H60 | C37 | C38 | N15 | 179.8° | 145.0° |
| H60 | C37 | C38 | C39 | 6.2° | 34.7° |
| C38 | N15 | C40 | H61 | 180.0° | 179.9° |
| N15 | C38 | C39 | N16 | 1.8° | 0.2° |
| N15 | C38 | C39 | H62 | 178.2° | 179.7° |
| C38 | N15 | C40 | N16 | 2.1° | 0.2° |
| C38 | N15 | C40 | H63 | 177.9° | 180.0° |
| C39 | C38 | N15 | C40 | 2.4° | 0.3° |
| C39 | C38 | N15 | H61 | 177.6° | 179.8° |
| C38 | C39 | N16 | H62 | 180.0° | 180.0° |
| C38 | C39 | N16 | C40 | 0.6° | 0.1° |
| C38 | C39 | N16 | H64 | 179.4° | 180.0° |
| N15 | C40 | N16 | C39 | 0.9° | 0.0° |
| N15 | C40 | N16 | H63 | 180.0° | 179.8° |
| N15 | C40 | N16 | H64 | 179.1° | 179.9° |
| H61 | N15 | C40 | N16 | 177.9° | 179.9° |
| H61 | N15 | C40 | H63 | 2.1° | 0.1° |
| C39 | N16 | C40 | H64 | 180.0° | 179.9° |
| C39 | N16 | C40 | H63 | 179.1° | 179.9° |
| H62 | C39 | N16 | C40 | 179.4° | 179.8° |
| H62 | C39 | N16 | H64 | 0.6° | 0.1° |
| H63 | C40 | N16 | H64 | 0.9° | 0.0° |
| C41 | N17 | H65 | C36 | 180.0° | 180.0° |
| N17 | C41 | C42 | C43 | 118.1° | 120.4° |
| N17 | C41 | C42 | H66 | 120.0° | 120.7° |
| N17 | C41 | C43 | H66 | 118.7° | 119.4° |
| N17 | C41 | C42 | O14 | 137.7° | 3.7° |
| N17 | C41 | C43 | C44 | 171.0° | 65.0° |
| N17 | C41 | C43 | H67 | 49.7° | 55.0° |
| N17 | C41 | C43 | H68 | 67.6° | 175.0° |
| N17 | C41 | C42 | N21 | 40.1° | 176.3° |
| H65 | N17 | C41 | C42 | 112.1° | 104.2° |
| H65 | N17 | C41 | C43 | 10.9° | 16.2° |
| H65 | N17 | C41 | H66 | 128.8° | 135.2° |
| C42 | C41 | C43 | H66 | 121.9° | 119.2° |
| C41 | C42 | O14 | N21 | 177.8° | 179.9° |
| C42 | C41 | C43 | C44 | 69.5° | 173.6° |
| C42 | C41 | C43 | H67 | 169.1° | 66.4° |
| C42 | C41 | C43 | H68 | 51.8° | 53.5° |
| C41 | C42 | N21 | C47 | 171.6° | 178.5° |
| C41 | C42 | N21 | H78 | 8.4° | 1.8° |
| C42 | C41 | N17 | C36 | 67.9° | 75.8° |
| C43 | C41 | C42 | O14 | 104.2° | 116.7° |
| C41 | C43 | C44 | H67 | 121.3° | 120.0° |
| C41 | C43 | C44 | H68 | 121.3° | 120.0° |
| C41 | C43 | H67 | H68 | 115.7° | 119.9° |
| C41 | C43 | C44 | C45 | 177.9° | 180.0° |
| C41 | C43 | C44 | H69 | 61.9° | 60.0° |
| C41 | C43 | C44 | H70 | 57.5° | 60.0° |
| C43 | C41 | N17 | C36 | 169.1° | 163.8° |
| C43 | C41 | C42 | N21 | 78.0° | 63.4° |
| H66 | C41 | C42 | O14 | 17.7° | 124.4° |
| H66 | C41 | C43 | C44 | 52.3° | 54.4° |
| H66 | C41 | C43 | H67 | 69.0° | 174.4° |
| H66 | C41 | C43 | H68 | 173.7° | 65.6° |
| H66 | C41 | N17 | C36 | 51.2° | 44.8° |
| H66 | C41 | C42 | N21 | 160.1° | 55.5° |
| O14 | C42 | N21 | C47 | 10.6° | 1.6° |
| O14 | C42 | N21 | H78 | 169.4° | 178.1° |
| C44 | C43 | H67 | H68 | 115.7° | 120.1° |
| C43 | C44 | C45 | H69 | 120.3° | 120.0° |
| C43 | C44 | C45 | H70 | 120.3° | 120.0° |
| C43 | C44 | H69 | H70 | 119.1° | 120.1° |
| C43 | C44 | C45 | N18 | 41.0° | 180.0° |
| C43 | C44 | C45 | H71 | 161.3° | 60.0° |
| C43 | C44 | C45 | H72 | 79.4° | 60.0° |
| H67 | C43 | C44 | C45 | 56.5° | 60.0° |
| H67 | C43 | C44 | H69 | 176.8° | 180.0° |
| H67 | C43 | C44 | H70 | 63.8° | 60.0° |
| H68 | C43 | C44 | C45 | 60.8° | 60.0° |
| H68 | C43 | C44 | H69 | 59.5° | 60.0° |
| H68 | C43 | C44 | H70 | 178.9° | 180.0° |
| C45 | C44 | H69 | H70 | 119.1° | 119.9° |
| C44 | C45 | N18 | H71 | 120.4° | 119.9° |
| C44 | C45 | N18 | H72 | 120.4° | 120.0° |
| C44 | C45 | H71 | H72 | 119.0° | 120.0° |
| C44 | C45 | N18 | C46 | 107.2° | 180.0° |
| C44 | C45 | N18 | H73 | 72.8° | 0.0° |
| H69 | C44 | C45 | N18 | 79.3° | 60.0° |
| H69 | C44 | C45 | H71 | 41.0° | 179.9° |
| H69 | C44 | C45 | H72 | 160.3° | 60.1° |
| H70 | C44 | C45 | N18 | 161.3° | 60.0° |
| H70 | C44 | C45 | H71 | 78.4° | 60.0° |
| H70 | C44 | C45 | H72 | 40.9° | 180.0° |
| N18 | C45 | H71 | H72 | 118.9° | 120.1° |
| C45 | N18 | C46 | H73 | 180.0° | 180.0° |
| C45 | N18 | C46 | N19 | 1.4° | 0.0° |
| C45 | N18 | C46 | N20 | 179.5° | 180.0° |
| H71 | C45 | N18 | C46 | 132.5° | 60.1° |
| H71 | C45 | N18 | H73 | 47.6° | 120.0° |
| H72 | C45 | N18 | C46 | 13.2° | 60.0° |
| H72 | C45 | N18 | H73 | 166.8° | 119.9° |
| N18 | C46 | N19 | N20 | 179.1° | 179.9° |
| N18 | C46 | N19 | H74 | 179.0° | 0.0° |
| N18 | C46 | N19 | H75 | 0.9° | 180.0° |
| N18 | C46 | N20 | H76 | 179.1° | 0.1° |
| N18 | C46 | N20 | H77 | 0.9° | 180.0° |
| H73 | N18 | C46 | N19 | 178.6° | 180.0° |
| H73 | N18 | C46 | N20 | 0.5° | 0.1° |
| C46 | N19 | H74 | H75 | 179.9° | 180.0° |
| N19 | C46 | N20 | H76 | 0.0° | 180.0° |
| N19 | C46 | N20 | H77 | 180.0° | 0.1° |
| N20 | C46 | N19 | H74 | 0.0° | 179.9° |
| N20 | C46 | N19 | H75 | 180.0° | 0.1° |
| C46 | N20 | H76 | H77 | 180.0° | 179.9° |
| C47 | N21 | H78 | C42 | 180.0° | 179.8° |
| N21 | C47 | C48 | C49 | 136.2° | 119.7° |
| N21 | C47 | C48 | H79 | 110.2° | 120.5° |
| N21 | C47 | C49 | H79 | 111.3° | 120.4° |
| N21 | C47 | C48 | O15 | 63.5° | 19.9° |
| N21 | C47 | C49 | S4 | 175.8° | 110.7° |
| N21 | C47 | C49 | H80 | 62.4° | 9.3° |
| N21 | C47 | C49 | H81 | 54.0° | 129.1° |
| N21 | C47 | C48 | N22 | 111.9° | 160.0° |
| H78 | N21 | C47 | C48 | 88.5° | 94.5° |
| H78 | N21 | C47 | C49 | 50.7° | 25.0° |
| H78 | N21 | C47 | H79 | 161.6° | 145.2° |
| C48 | C47 | C49 | H79 | 113.7° | 119.8° |
| C47 | C48 | O15 | N22 | 175.8° | 179.9° |
| C48 | C47 | C49 | S4 | 40.7° | 129.6° |
| C48 | C47 | C49 | H80 | 162.5° | 110.4° |
| C48 | C47 | C49 | H81 | 81.0° | 9.3° |
| C47 | C48 | N22 | C50 | 39.0° | 180.0° |
| C47 | C48 | N22 | H82 | 141.0° | 0.0° |
| C48 | C47 | N21 | C42 | 91.5° | 85.7° |
| C49 | C47 | C48 | O15 | 160.3° | 99.8° |
| C47 | C49 | S4 | H80 | 121.8° | 120.0° |
| C47 | C49 | S4 | H81 | 121.8° | 120.2° |
| C47 | C49 | H80 | H81 | 114.2° | 119.8° |
| C47 | C49 | S4 | S1 | 144.0° | 60.9° |
| C49 | C47 | N21 | C42 | 129.3° | 154.8° |
| C49 | C47 | C48 | N22 | 24.3° | 80.3° |
| H79 | C47 | C48 | O15 | 46.7° | 140.4° |
| H79 | C47 | C49 | S4 | 72.9° | 9.7° |
| H79 | C47 | C49 | H80 | 48.9° | 129.7° |
| H79 | C47 | C49 | H81 | 165.3° | 110.5° |
| H79 | C47 | N21 | C42 | 18.4° | 34.6° |
| H79 | C47 | C48 | N22 | 137.9° | 39.5° |
| O15 | C48 | N22 | C50 | 136.3° | 0.0° |
| O15 | C48 | N22 | H82 | 43.7° | 179.9° |
| S4 | C49 | H80 | H81 | 114.2° | 119.9° |
| H80 | C49 | S4 | S1 | 94.3° | 179.1° |
| H81 | C49 | S4 | S1 | 22.2° | 59.4° |
| C50 | N22 | H82 | C48 | 180.0° | 180.0° |
| N22 | C50 | C51 | C52 | 130.9° | 120.0° |
| N22 | C50 | C51 | H83 | 115.0° | 120.0° |
| N22 | C50 | C52 | H83 | 113.3° | 120.0° |
| N22 | C50 | C51 | O16 | 148.9° | 0.1° |
| N22 | C50 | C52 | C53 | 64.0° | 65.0° |
| N22 | C50 | C52 | H84 | 57.1° | 55.0° |
| N22 | C50 | C52 | H85 | 174.8° | 175.0° |
| N22 | C50 | C51 | N23 | 33.2° | 180.0° |
| H82 | N22 | C50 | C51 | 178.4° | 95.1° |
| H82 | N22 | C50 | C52 | 45.9° | 25.0° |
| H82 | N22 | C50 | H83 | 67.0° | 145.0° |
| C51 | C50 | C52 | H83 | 114.1° | 120.0° |
| C50 | C51 | O16 | N23 | 178.0° | 179.9° |
| C51 | C50 | C52 | C53 | 163.3° | 175.0° |
| C51 | C50 | C52 | H84 | 75.5° | 65.0° |
| C51 | C50 | C52 | H85 | 42.2° | 55.0° |
| C50 | C51 | N23 | H93 | 178.0° | 0.0° |
| C50 | C51 | N23 | H94 | 2.0° | 180.0° |
| C51 | C50 | N22 | C48 | 1.6° | 85.0° |
| C52 | C50 | C51 | O16 | 80.2° | 120.0° |
| C50 | C52 | C53 | H84 | 121.2° | 120.0° |
| C50 | C52 | C53 | H85 | 121.2° | 120.1° |
| C50 | C52 | H84 | H85 | 116.3° | 120.0° |
| C50 | C52 | C53 | C54 | 95.4° | 175.0° |
| C50 | C52 | C53 | C55 | 136.3° | 65.0° |
| C50 | C52 | C53 | H86 | 21.1° | 55.0° |
| C52 | C50 | N22 | C48 | 134.1° | 155.0° |
| C52 | C50 | C51 | N23 | 97.7° | 60.0° |
| H83 | C50 | C51 | O16 | 33.9° | 120.0° |
| H83 | C50 | C52 | C53 | 49.3° | 55.0° |
| H83 | C50 | C52 | H84 | 170.4° | 175.0° |
| H83 | C50 | C52 | H85 | 71.9° | 65.0° |
| H83 | C50 | N22 | C48 | 113.0° | 35.0° |
| H83 | C50 | C51 | N23 | 148.2° | 60.0° |
| O16 | C51 | N23 | H93 | 0.0° | 180.0° |
| O16 | C51 | N23 | H94 | 180.0° | 0.0° |
| C53 | C52 | H84 | H85 | 116.4° | 120.0° |
| C52 | C53 | C54 | C55 | 129.2° | 120.0° |
| C52 | C53 | C54 | H86 | 116.4° | 120.0° |
| C52 | C53 | C55 | H86 | 115.0° | 120.0° |
| C52 | C53 | C54 | H87 | 180.0° | 59.9° |
| C52 | C53 | C54 | H88 | 60.0° | 180.0° |
| C52 | C53 | C54 | H89 | 60.0° | 60.0° |
| C52 | C53 | C55 | H90 | 180.0° | 60.0° |
| C52 | C53 | C55 | H91 | 60.0° | 60.0° |
| C52 | C53 | C55 | H92 | 60.0° | 180.0° |
| H84 | C52 | C53 | C54 | 25.7° | 55.0° |
| H84 | C52 | C53 | C55 | 102.6° | 175.0° |
| H84 | C52 | C53 | H86 | 142.2° | 65.0° |
| H85 | C52 | C53 | C54 | 143.4° | 65.0° |
| H85 | C52 | C53 | C55 | 15.1° | 55.0° |
| H85 | C52 | C53 | H86 | 100.1° | 175.0° |
| C54 | C53 | C55 | H86 | 114.3° | 120.0° |
| C53 | C54 | H87 | H88 | 120.0° | 120.0° |
| C53 | C54 | H87 | H89 | 120.0° | 119.9° |
| C53 | C54 | H88 | H89 | 120.0° | 120.0° |
| C54 | C53 | C55 | H90 | 49.2° | 60.0° |
| C54 | C53 | C55 | H91 | 70.8° | 180.0° |
| C54 | C53 | C55 | H92 | 169.3° | 60.0° |
| C55 | C53 | C54 | H87 | 50.8° | 60.0° |
| C55 | C53 | C54 | H88 | 170.8° | 60.0° |
| C55 | C53 | C54 | H89 | 69.2° | 179.9° |
| C53 | C55 | H90 | H91 | 120.0° | 120.0° |
| C53 | C55 | H90 | H92 | 120.0° | 120.0° |
| C53 | C55 | H91 | H92 | 120.0° | 120.0° |
| H86 | C53 | C54 | H87 | 63.6° | 180.0° |
| H86 | C53 | C54 | H88 | 56.4° | 60.0° |
| H86 | C53 | C54 | H89 | 176.4° | 60.1° |
| H86 | C53 | C55 | H90 | 65.0° | 180.0° |
| H86 | C53 | C55 | H91 | 175.0° | 60.0° |
| H86 | C53 | C55 | H92 | 55.0° | 60.0° |
| H87 | C54 | H88 | H89 | 120.0° | 120.0° |
| H90 | C55 | H91 | H92 | 120.0° | 120.0° |
| H93 | N23 | H94 | C51 | 180.0° | 180.0° |
