PRD_001222
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 | |
| O2 | C7 | doub | 1.21Å | 1.23Å | |
| C7 | C3 | sing | 1.51Å | 1.36Å | |
| S2 | C5 | sing | 1.81Å | 1.70Å | |
| C5 | C4 | sing | 1.53Å | 1.48Å | |
| C5 | C6 | sing | 1.53Å | 1.54Å | |
| C4 | C3 | sing | 1.53Å | 1.46Å | |
| C3 | N2 | sing | 1.47Å | 1.47Å | |
| C6 | S1 | sing | 1.82Å | 1.68Å | |
| 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 | 1.10Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| N3 | C8 | sing | 1.46Å | 1.46Å | |
| N3 | H12 | sing | 0.97Å | 1.00Å | |
| C8 | C9 | sing | 1.50Å | 1.55Å | |
| C8 | C10 | sing | 1.53Å | 1.52Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | O3 | doub | 1.22Å | 1.24Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| N4 | C11 | sing | 1.47Å | 1.46Å | |
| N4 | H17 | sing | 0.97Å | 1.00Å | |
| C11 | C12 | sing | 1.51Å | 1.52Å | |
| C11 | C13 | sing | 1.53Å | 1.53Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å | |
| C12 | O4 | doub | 1.21Å | 1.24Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C13 | H19 | sing | 1.09Å | 1.10Å | |
| C13 | H20 | sing | 1.09Å | 1.10Å | |
| C14 | C15 | sing | 1.53Å | 1.52Å | |
| C14 | C16 | sing | 1.53Å | 1.52Å | |
| C14 | H21 | sing | 1.09Å | 1.10Å | |
| C15 | H22 | sing | 1.09Å | 1.10Å | |
| C15 | H23 | sing | 1.09Å | 1.10Å | |
| C15 | H24 | sing | 1.09Å | 1.10Å | |
| C16 | H25 | sing | 1.09Å | 1.10Å | |
| C16 | H26 | sing | 1.09Å | 1.10Å | |
| C16 | H27 | sing | 1.09Å | 1.10Å | |
| N5 | C17 | sing | 1.46Å | 1.45Å | |
| N5 | H28 | sing | 0.97Å | 1.00Å | |
| C17 | C18 | sing | 1.50Å | 1.51Å | |
| C17 | H29 | sing | 1.09Å | 1.10Å | |
| C17 | H30 | sing | 1.09Å | 1.10Å | |
| C18 | O5 | doub | 1.21Å | 1.23Å | |
| N6 | C19 | sing | 1.47Å | 1.45Å | |
| N6 | H31 | sing | 0.97Å | 1.00Å | |
| C19 | C20 | sing | 1.50Å | 1.53Å | |
| C19 | C21 | sing | 1.53Å | 1.52Å | |
| C19 | H32 | sing | 1.08Å | 1.10Å | |
| C20 | O6 | doub | 1.22Å | 1.23Å | |
| C21 | C22 | sing | 1.53Å | 1.52Å | |
| C21 | H33 | sing | 1.09Å | 1.10Å | |
| C21 | H34 | sing | 1.09Å | 1.10Å | |
| C22 | C23 | sing | 1.53Å | 1.51Å | |
| C22 | H35 | sing | 1.09Å | 1.10Å | |
| C22 | H36 | sing | 1.09Å | 1.10Å | |
| C23 | N7 | sing | 1.47Å | 1.46Å | |
| C23 | H37 | sing | 1.09Å | 1.10Å | |
| C23 | H38 | sing | 1.09Å | 1.10Å | |
| N7 | C24 | sing | 1.37Å | 1.33Å | |
| N7 | H39 | sing | 0.97Å | 1.00Å | |
| C24 | N8 | sing | 1.33Å | 1.33Å | |
| C24 | N9 | doub | 1.33Å | 1.33Å | |
| N8 | H40 | sing | 0.97Å | 1.00Å | |
| N8 | H41 | sing | 0.97Å | 1.00Å | |
| N9 | H42 | sing | 0.97Å | 1.00Å | |
| N9 | H43 | sing | 0.97Å | 1.00Å | |
| N10 | C25 | sing | 1.46Å | 1.46Å | |
| N10 | H44 | sing | 0.98Å | 1.00Å | |
| C25 | C26 | sing | 1.50Å | 1.51Å | |
| C25 | H45 | sing | 1.10Å | 1.10Å | |
| C25 | H46 | sing | 1.08Å | 1.10Å | |
| C26 | O7 | doub | 1.21Å | 1.22Å | |
| N11 | C27 | sing | 1.47Å | 1.45Å | |
| N11 | H47 | sing | 0.97Å | 1.00Å | |
| C27 | C28 | sing | 1.51Å | 1.55Å | |
| C27 | C29 | sing | 1.53Å | 1.54Å | |
| C27 | H48 | sing | 1.09Å | 1.10Å | |
| C28 | O8 | doub | 1.21Å | 1.23Å | |
| C29 | S3 | sing | 1.82Å | 1.83Å | |
| C29 | H49 | sing | 1.09Å | 1.10Å | |
| C29 | H50 | sing | 1.09Å | 1.10Å | |
| N12 | C30 | sing | 1.46Å | 1.47Å | |
| N12 | H51 | sing | 0.97Å | 1.00Å | |
| C30 | C31 | sing | 1.51Å | 1.53Å | |
| C30 | C32 | sing | 1.53Å | 1.53Å | |
| C30 | H52 | sing | 1.09Å | 1.10Å | |
| C31 | O9 | doub | 1.21Å | 1.24Å | |
| C32 | C33 | sing | 1.53Å | 1.52Å | |
| C32 | H53 | sing | 1.09Å | 1.10Å | |
| C32 | H54 | sing | 1.09Å | 1.10Å | |
| C33 | C34 | sing | 1.51Å | 1.52Å | |
| C33 | H55 | sing | 1.09Å | 1.10Å | |
| C33 | H56 | sing | 1.09Å | 1.10Å | |
| C34 | O10 | doub | 1.21Å | 1.26Å | |
| C34 | O11 | sing | 1.34Å | 1.25Å | |
| O11 | H57 | sing | 0.97Å | 0.95Å | |
| N13 | C35 | sing | 1.47Å | 1.46Å | |
| N13 | H58 | sing | 0.97Å | 1.00Å | |
| C35 | C36 | sing | 1.51Å | 1.55Å | |
| C35 | C37 | sing | 1.53Å | 1.54Å | |
| C35 | H59 | sing | 1.09Å | 1.10Å | |
| C36 | O12 | doub | 1.21Å | 1.24Å | |
| C37 | C38 | sing | 1.51Å | 1.52Å | |
| C37 | H60 | sing | 1.09Å | 1.10Å | |
| C37 | H61 | sing | 1.09Å | 1.10Å | |
| C38 | O13 | doub | 1.21Å | 1.23Å | |
| C38 | N14 | sing | 1.35Å | 1.33Å | |
| N14 | H62 | sing | 0.97Å | 1.00Å | |
| N14 | H63 | sing | 0.97Å | 1.00Å | |
| N15 | C39 | sing | 1.47Å | 1.47Å | |
| N15 | H64 | sing | 0.97Å | 1.00Å | |
| C39 | C40 | sing | 1.51Å | 1.53Å | |
| C39 | C41 | sing | 1.53Å | 1.53Å | |
| C39 | H65 | sing | 1.09Å | 1.10Å | |
| C40 | O14 | doub | 1.21Å | 1.23Å | |
| C41 | C42 | sing | 1.51Å | 1.49Å | |
| C41 | H66 | sing | 1.09Å | 1.10Å | |
| C41 | H67 | sing | 1.09Å | 1.10Å | |
| C42 | N16 | sing | 1.34Å | 1.38Å | Aromatic |
| C42 | C43 | doub | 1.35Å | 1.36Å | Aromatic |
| N16 | C44 | doub | 1.30Å | 1.32Å | Aromatic |
| N16 | H68 | sing | 0.97Å | 1.00Å | |
| C43 | N17 | sing | 1.37Å | 1.37Å | Aromatic |
| C43 | H69 | sing | 1.08Å | 1.08Å | |
| C44 | N17 | sing | 1.35Å | 1.32Å | Aromatic |
| C44 | H70 | sing | 1.08Å | 1.08Å | |
| N17 | H71 | sing | 0.97Å | 1.00Å | |
| N18 | C45 | sing | 1.46Å | 1.47Å | |
| N18 | H72 | sing | 0.97Å | 1.00Å | |
| C45 | C46 | sing | 1.51Å | 1.52Å | |
| C45 | C47 | sing | 1.53Å | 1.52Å | |
| C45 | H73 | sing | 1.09Å | 1.10Å | |
| C46 | O15 | doub | 1.21Å | 1.23Å | |
| C47 | C48 | sing | 1.53Å | 1.51Å | |
| C47 | H74 | sing | 1.09Å | 1.10Å | |
| C47 | H75 | sing | 1.09Å | 1.10Å | |
| C48 | C49 | sing | 1.53Å | 1.51Å | |
| C48 | H76 | sing | 1.09Å | 1.10Å | |
| C48 | H77 | sing | 1.09Å | 1.10Å | |
| C49 | N19 | sing | 1.47Å | 1.46Å | |
| C49 | H78 | sing | 1.09Å | 1.10Å | |
| C49 | H79 | sing | 1.09Å | 1.10Å | |
| N19 | C50 | sing | 1.37Å | 1.33Å | |
| N19 | H80 | sing | 0.97Å | 1.00Å | |
| C50 | N20 | sing | 1.33Å | 1.33Å | |
| C50 | N21 | doub | 1.33Å | 1.33Å | |
| N20 | H81 | sing | 0.97Å | 1.00Å | |
| N20 | H82 | sing | 0.97Å | 1.00Å | |
| N21 | H83 | sing | 0.97Å | 1.00Å | |
| N21 | H84 | sing | 0.97Å | 1.00Å | |
| N22 | C51 | sing | 1.48Å | 1.47Å | |
| N22 | H85 | sing | 0.97Å | 1.00Å | |
| C51 | C52 | sing | 1.51Å | 1.54Å | |
| C51 | C53 | sing | 1.53Å | 1.54Å | |
| C51 | H86 | sing | 1.09Å | 1.10Å | |
| C52 | O16 | doub | 1.21Å | 1.23Å | |
| C53 | S4 | sing | 1.81Å | 1.83Å | |
| C53 | H87 | sing | 1.09Å | 1.10Å | |
| C53 | H88 | sing | 1.09Å | 1.10Å | |
| N23 | C54 | sing | 1.47Å | 1.48Å | |
| N23 | H89 | sing | 0.97Å | 1.00Å | |
| C54 | C55 | sing | 1.51Å | 1.54Å | |
| C54 | C56 | sing | 1.53Å | 1.54Å | |
| C54 | H90 | sing | 1.09Å | 1.10Å | |
| C55 | O17 | doub | 1.21Å | 1.24Å | |
| C56 | C57 | sing | 1.53Å | 1.54Å | |
| C56 | H91 | sing | 1.09Å | 1.10Å | |
| C56 | H92 | sing | 1.09Å | 1.10Å | |
| C57 | C58 | sing | 1.53Å | 1.52Å | |
| C57 | C59 | sing | 1.53Å | 1.52Å | |
| C57 | H93 | sing | 1.09Å | 1.10Å | |
| C58 | H94 | sing | 1.09Å | 1.10Å | |
| C58 | H95 | sing | 1.09Å | 1.10Å | |
| C58 | H96 | sing | 1.09Å | 1.10Å | |
| C59 | H97 | sing | 1.09Å | 1.10Å | |
| C59 | H98 | sing | 1.09Å | 1.10Å | |
| C59 | H99 | sing | 1.09Å | 1.10Å | |
| N24 | H100 | sing | 0.97Å | 1.00Å | |
| N24 | H101 | sing | 0.97Å | 1.00Å | |
| C2 | N2 | sing | 1.35Å | 1.33Å | |
| S1 | S3 | sing | 2.05Å | 2.05Å | |
| S2 | S4 | sing | 2.05Å | 2.05Å | |
| C7 | N3 | sing | 1.35Å | 1.33Å | |
| C9 | N4 | sing | 1.35Å | 1.33Å | |
| C12 | N5 | sing | 1.35Å | 1.32Å | |
| C18 | N6 | sing | 1.35Å | 1.32Å | |
| C20 | N10 | sing | 1.34Å | 1.33Å | |
| C26 | N11 | sing | 1.34Å | 1.33Å | |
| C28 | N12 | sing | 1.35Å | 1.33Å | |
| C31 | N13 | sing | 1.35Å | 1.34Å | |
| C36 | N15 | sing | 1.35Å | 1.33Å | |
| C40 | N18 | sing | 1.35Å | 1.33Å | |
| C46 | N22 | sing | 1.37Å | 1.33Å | |
| C52 | N23 | sing | 1.35Å | 1.34Å | |
| C55 | N24 | sing | 1.35Å | 1.37Å |
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 | 112.3° | 109.5° |
| N1 | C1 | H3 | 108.8° | 109.5° |
| N1 | C1 | H4 | 108.8° | 109.4° |
| H1 | N1 | H2 | 109.4° | 111.0° |
| C2 | C1 | H3 | 108.8° | 109.5° |
| C2 | C1 | H4 | 108.8° | 109.5° |
| C1 | C2 | O1 | 120.4° | 120.0° |
| C1 | C2 | N2 | 116.1° | 120.0° |
| H3 | C1 | H4 | 109.4° | 109.5° |
| O1 | C2 | N2 | 123.5° | 120.0° |
| O2 | C7 | C3 | 121.6° | 119.3° |
| O2 | C7 | N3 | 122.0° | 119.7° |
| C7 | C3 | C4 | 108.1° | 109.2° |
| C7 | C3 | N2 | 101.7° | 108.0° |
| C7 | C3 | H6 | 112.8° | 109.4° |
| C3 | C7 | N3 | 116.4° | 121.1° |
| S2 | C5 | C4 | 109.6° | 110.1° |
| S2 | C5 | C6 | 113.9° | 110.0° |
| S2 | C5 | H9 | 106.3° | 108.2° |
| C5 | S2 | S4 | 102.5° | 103.0° |
| C4 | C5 | C6 | 110.0° | 111.1° |
| C5 | C4 | C3 | 118.0° | 111.6° |
| C5 | C4 | H7 | 107.3° | 109.0° |
| C5 | C4 | H8 | 107.3° | 109.5° |
| C4 | C5 | H9 | 108.8° | 108.2° |
| C5 | C6 | S1 | 116.8° | 109.4° |
| C6 | C5 | H9 | 108.0° | 109.2° |
| C5 | C6 | H10 | 107.6° | 111.2° |
| C5 | C6 | H11 | 107.6° | 109.2° |
| C4 | C3 | N2 | 111.5° | 110.2° |
| C4 | C3 | H6 | 111.2° | 110.4° |
| C3 | C4 | H7 | 107.3° | 109.4° |
| C3 | C4 | H8 | 107.3° | 109.0° |
| C3 | N2 | H5 | 118.3° | 120.0° |
| N2 | C3 | H6 | 111.0° | 109.6° |
| C3 | N2 | C2 | 123.3° | 120.0° |
| S1 | C6 | H10 | 107.6° | 109.5° |
| S1 | C6 | H11 | 107.6° | 108.8° |
| C6 | S1 | S3 | 108.4° | 103.0° |
| H5 | N2 | C2 | 118.4° | 120.0° |
| H7 | C4 | H8 | 109.5° | 108.2° |
| H10 | C6 | H11 | 109.5° | 108.7° |
| C8 | N3 | H12 | 119.0° | 120.7° |
| N3 | C8 | C9 | 112.3° | 111.3° |
| N3 | C8 | C10 | 109.9° | 109.2° |
| N3 | C8 | H13 | 108.7° | 109.3° |
| C8 | N3 | C7 | 122.1° | 119.3° |
| H12 | N3 | C7 | 118.9° | 120.0° |
| C9 | C8 | C10 | 110.2° | 109.3° |
| C9 | C8 | H13 | 107.7° | 109.3° |
| C8 | C9 | O3 | 121.6° | 119.4° |
| C8 | C9 | N4 | 115.3° | 120.9° |
| C10 | C8 | H13 | 108.0° | 108.4° |
| C8 | C10 | H14 | 109.5° | 109.5° |
| C8 | C10 | H15 | 109.5° | 109.5° |
| C8 | C10 | H16 | 109.4° | 109.5° |
| O3 | C9 | N4 | 123.1° | 119.8° |
| H14 | C10 | H15 | 109.5° | 109.5° |
| H14 | C10 | H16 | 109.5° | 109.5° |
| H15 | C10 | H16 | 109.5° | 109.4° |
| C11 | N4 | H17 | 118.5° | 119.4° |
| N4 | C11 | C12 | 108.1° | 110.0° |
| N4 | C11 | C13 | 110.7° | 109.1° |
| N4 | C11 | H18 | 110.4° | 109.5° |
| C11 | N4 | C9 | 123.1° | 120.3° |
| H17 | N4 | C9 | 118.5° | 120.4° |
| C12 | C11 | C13 | 108.7° | 109.4° |
| C12 | C11 | H18 | 109.5° | 109.7° |
| C11 | C12 | O4 | 121.0° | 120.3° |
| C11 | C12 | N5 | 116.5° | 119.7° |
| C13 | C11 | H18 | 109.4° | 109.1° |
| C11 | C13 | C14 | 119.7° | 109.5° |
| C11 | C13 | H19 | 106.9° | 109.5° |
| C11 | C13 | H20 | 106.8° | 109.5° |
| O4 | C12 | N5 | 122.5° | 119.9° |
| C14 | C13 | H19 | 106.9° | 109.4° |
| C14 | C13 | H20 | 106.9° | 109.5° |
| C13 | C14 | C15 | 113.6° | 109.5° |
| C13 | C14 | C16 | 109.2° | 109.5° |
| C13 | C14 | H21 | 107.7° | 109.5° |
| H19 | C13 | H20 | 109.5° | 109.5° |
| C15 | C14 | C16 | 110.5° | 109.5° |
| C15 | C14 | H21 | 107.8° | 109.5° |
| C14 | C15 | H22 | 109.5° | 109.4° |
| C14 | C15 | H23 | 109.5° | 109.5° |
| C14 | C15 | H24 | 109.5° | 109.4° |
| C16 | C14 | H21 | 107.8° | 109.4° |
| C14 | C16 | H25 | 109.5° | 109.5° |
| C14 | C16 | H26 | 109.5° | 109.5° |
| C14 | C16 | H27 | 109.5° | 109.5° |
| H22 | C15 | H23 | 109.5° | 109.5° |
| H22 | C15 | H24 | 109.5° | 109.5° |
| H23 | C15 | H24 | 109.5° | 109.5° |
| H25 | C16 | H26 | 109.4° | 109.5° |
| H25 | C16 | H27 | 109.5° | 109.5° |
| H26 | C16 | H27 | 109.5° | 109.4° |
| C17 | N5 | H28 | 119.7° | 119.4° |
| N5 | C17 | C18 | 112.4° | 109.8° |
| N5 | C17 | H29 | 108.8° | 109.2° |
| N5 | C17 | H30 | 108.7° | 109.3° |
| C17 | N5 | C12 | 120.5° | 120.6° |
| H28 | N5 | C12 | 119.7° | 120.0° |
| C18 | C17 | H29 | 108.7° | 109.8° |
| C18 | C17 | H30 | 108.7° | 109.6° |
| C17 | C18 | O5 | 121.4° | 119.7° |
| C17 | C18 | N6 | 114.9° | 119.7° |
| H29 | C17 | H30 | 109.4° | 109.2° |
| O5 | C18 | N6 | 123.7° | 120.6° |
| C19 | N6 | H31 | 118.7° | 119.5° |
| N6 | C19 | C20 | 109.5° | 109.0° |
| N6 | C19 | C21 | 109.7° | 107.9° |
| N6 | C19 | H32 | 109.9° | 109.7° |
| C19 | N6 | C18 | 122.6° | 121.1° |
| H31 | N6 | C18 | 118.7° | 119.4° |
| C20 | C19 | C21 | 109.8° | 109.4° |
| C20 | C19 | H32 | 108.9° | 110.4° |
| C19 | C20 | O6 | 120.4° | 118.1° |
| C19 | C20 | N10 | 116.1° | 123.8° |
| C21 | C19 | H32 | 109.0° | 110.3° |
| C19 | C21 | C22 | 114.3° | 109.4° |
| C19 | C21 | H33 | 108.2° | 109.4° |
| C19 | C21 | H34 | 108.2° | 109.5° |
| O6 | C20 | N10 | 123.5° | 118.1° |
| C22 | C21 | H33 | 108.3° | 109.5° |
| C22 | C21 | H34 | 108.3° | 109.5° |
| C21 | C22 | C23 | 110.6° | 109.5° |
| C21 | C22 | H35 | 109.2° | 109.5° |
| C21 | C22 | H36 | 109.2° | 109.5° |
| H33 | C21 | H34 | 109.5° | 109.5° |
| C23 | C22 | H35 | 109.2° | 109.5° |
| C23 | C22 | H36 | 109.2° | 109.5° |
| C22 | C23 | N7 | 111.0° | 109.5° |
| C22 | C23 | H37 | 109.1° | 109.4° |
| C22 | C23 | H38 | 109.1° | 109.4° |
| H35 | C22 | H36 | 109.5° | 109.4° |
| N7 | C23 | H37 | 109.1° | 109.5° |
| N7 | C23 | H38 | 109.1° | 109.5° |
| C23 | N7 | C24 | 124.9° | 120.0° |
| C23 | N7 | H39 | 117.5° | 120.0° |
| H37 | C23 | H38 | 109.4° | 109.5° |
| C24 | N7 | H39 | 117.6° | 120.0° |
| N7 | C24 | N8 | 121.1° | 120.0° |
| N7 | C24 | N9 | 119.3° | 119.9° |
| N8 | C24 | N9 | 119.6° | 120.0° |
| C24 | N8 | H40 | 120.0° | 120.0° |
| C24 | N8 | H41 | 120.0° | 120.0° |
| C24 | N9 | H42 | 120.0° | 119.9° |
| C24 | N9 | H43 | 120.0° | 120.0° |
| H40 | N8 | H41 | 120.0° | 120.0° |
| H42 | N9 | H43 | 120.0° | 120.0° |
| C25 | N10 | H44 | 118.7° | 118.6° |
| N10 | C25 | C26 | 111.7° | 110.3° |
| N10 | C25 | H45 | 108.9° | 108.9° |
| N10 | C25 | H46 | 108.9° | 111.5° |
| C25 | N10 | C20 | 122.6° | 123.3° |
| H44 | N10 | C20 | 118.7° | 118.1° |
| C26 | C25 | H45 | 108.9° | 108.3° |
| C26 | C25 | H46 | 108.9° | 110.1° |
| C25 | C26 | O7 | 120.6° | 118.9° |
| C25 | C26 | N11 | 116.5° | 121.7° |
| H45 | C25 | H46 | 109.4° | 107.6° |
| O7 | C26 | N11 | 122.9° | 119.4° |
| C27 | N11 | H47 | 119.1° | 119.3° |
| N11 | C27 | C28 | 114.4° | 110.5° |
| N11 | C27 | C29 | 107.3° | 109.2° |
| N11 | C27 | H48 | 107.5° | 109.3° |
| C27 | N11 | C26 | 121.8° | 120.4° |
| H47 | N11 | C26 | 119.1° | 120.3° |
| C28 | C27 | C29 | 114.4° | 109.2° |
| C28 | C27 | H48 | 106.3° | 109.0° |
| C27 | C28 | O8 | 120.8° | 120.3° |
| C27 | C28 | N12 | 116.7° | 118.8° |
| C29 | C27 | H48 | 106.4° | 109.6° |
| C27 | C29 | S3 | 109.7° | 109.5° |
| C27 | C29 | H49 | 109.4° | 109.3° |
| C27 | C29 | H50 | 109.4° | 109.7° |
| O8 | C28 | N12 | 122.3° | 120.9° |
| S3 | C29 | H49 | 109.4° | 109.3° |
| S3 | C29 | H50 | 109.5° | 109.4° |
| C29 | S3 | S1 | 107.7° | 103.1° |
| H49 | C29 | H50 | 109.4° | 109.7° |
| C30 | N12 | H51 | 118.8° | 119.2° |
| N12 | C30 | C31 | 109.8° | 109.2° |
| N12 | C30 | C32 | 111.5° | 109.6° |
| N12 | C30 | H52 | 109.6° | 109.6° |
| C30 | N12 | C28 | 122.3° | 121.8° |
| H51 | N12 | C28 | 118.9° | 119.0° |
| C31 | C30 | C32 | 108.4° | 109.3° |
| C31 | C30 | H52 | 108.7° | 109.6° |
| C30 | C31 | O9 | 120.0° | 119.2° |
| C30 | C31 | N13 | 116.2° | 120.9° |
| C32 | C30 | H52 | 108.7° | 109.5° |
| C30 | C32 | C33 | 115.5° | 109.5° |
| C30 | C32 | H53 | 107.9° | 109.5° |
| C30 | C32 | H54 | 107.9° | 109.5° |
| O9 | C31 | N13 | 123.7° | 119.9° |
| C33 | C32 | H53 | 108.0° | 109.5° |
| C33 | C32 | H54 | 108.0° | 109.4° |
| C32 | C33 | C34 | 114.0° | 109.5° |
| C32 | C33 | H55 | 108.3° | 109.5° |
| C32 | C33 | H56 | 108.3° | 109.4° |
| H53 | C32 | H54 | 109.4° | 109.4° |
| C34 | C33 | H55 | 108.4° | 109.5° |
| C34 | C33 | H56 | 108.4° | 109.4° |
| C33 | C34 | O10 | 119.8° | 120.0° |
| C33 | C34 | O11 | 117.2° | 120.0° |
| H55 | C33 | H56 | 109.5° | 109.5° |
| O10 | C34 | O11 | 123.0° | 120.0° |
| C34 | O11 | H57 | 109.5° | 117.0° |
| C35 | N13 | H58 | 118.6° | 120.1° |
| N13 | C35 | C36 | 112.4° | 109.3° |
| N13 | C35 | C37 | 108.7° | 109.2° |
| N13 | C35 | H59 | 108.6° | 109.8° |
| C35 | N13 | C31 | 122.7° | 120.0° |
| H58 | N13 | C31 | 118.6° | 119.9° |
| C36 | C35 | C37 | 111.9° | 109.3° |
| C36 | C35 | H59 | 107.5° | 109.5° |
| C35 | C36 | O12 | 121.4° | 119.5° |
| C35 | C36 | N15 | 115.6° | 120.8° |
| C37 | C35 | H59 | 107.6° | 109.7° |
| C35 | C37 | C38 | 113.4° | 109.5° |
| C35 | C37 | H60 | 108.5° | 109.5° |
| C35 | C37 | H61 | 108.5° | 109.4° |
| O12 | C36 | N15 | 123.0° | 119.7° |
| C38 | C37 | H60 | 108.5° | 109.5° |
| C38 | C37 | H61 | 108.5° | 109.5° |
| C37 | C38 | O13 | 121.1° | 120.0° |
| C37 | C38 | N14 | 116.4° | 120.0° |
| H60 | C37 | H61 | 109.5° | 109.5° |
| O13 | C38 | N14 | 122.5° | 120.0° |
| C38 | N14 | H62 | 120.0° | 120.0° |
| C38 | N14 | H63 | 120.0° | 119.9° |
| H62 | N14 | H63 | 120.0° | 120.1° |
| C39 | N15 | H64 | 118.4° | 119.2° |
| N15 | C39 | C40 | 109.8° | 109.6° |
| N15 | C39 | C41 | 110.8° | 109.4° |
| N15 | C39 | H65 | 110.4° | 109.8° |
| C39 | N15 | C36 | 123.2° | 120.3° |
| H64 | N15 | C36 | 118.4° | 120.5° |
| C40 | C39 | C41 | 106.6° | 109.4° |
| C40 | C39 | H65 | 109.6° | 109.2° |
| C39 | C40 | O14 | 120.0° | 119.7° |
| C39 | C40 | N18 | 117.0° | 120.1° |
| C41 | C39 | H65 | 109.5° | 109.5° |
| C39 | C41 | C42 | 114.9° | 109.5° |
| C39 | C41 | H66 | 108.1° | 109.4° |
| C39 | C41 | H67 | 108.1° | 109.5° |
| O14 | C40 | N18 | 122.9° | 120.2° |
| C42 | C41 | H66 | 108.1° | 109.5° |
| C42 | C41 | H67 | 108.1° | 109.5° |
| C41 | C42 | N16 | 122.9° | 126.0° |
| C41 | C42 | C43 | 130.9° | 126.0° |
| H66 | C41 | H67 | 109.5° | 109.5° |
| N16 | C42 | C43 | 106.1° | 108.0° |
| C42 | N16 | C44 | 109.3° | 109.2° |
| C42 | N16 | H68 | 125.3° | 125.3° |
| C42 | C43 | N17 | 107.3° | 106.8° |
| C42 | C43 | H69 | 126.4° | 126.6° |
| C44 | N16 | H68 | 125.4° | 125.4° |
| N16 | C44 | N17 | 108.5° | 108.7° |
| N16 | C44 | H70 | 125.8° | 125.6° |
| N17 | C43 | H69 | 126.4° | 126.5° |
| C43 | N17 | C44 | 108.9° | 107.2° |
| C43 | N17 | H71 | 125.6° | 126.4° |
| N17 | C44 | H70 | 125.8° | 125.7° |
| C44 | N17 | H71 | 125.6° | 126.3° |
| C45 | N18 | H72 | 119.2° | 120.1° |
| N18 | C45 | C46 | 112.5° | 109.7° |
| N18 | C45 | C47 | 110.6° | 109.6° |
| N18 | C45 | H73 | 109.1° | 109.6° |
| C45 | N18 | C40 | 121.7° | 120.3° |
| H72 | N18 | C40 | 119.2° | 119.6° |
| C46 | C45 | C47 | 107.6° | 109.3° |
| C46 | C45 | H73 | 108.5° | 109.2° |
| C45 | C46 | O15 | 120.4° | 120.4° |
| C45 | C46 | N22 | 115.9° | 118.8° |
| C47 | C45 | H73 | 108.4° | 109.3° |
| C45 | C47 | C48 | 113.3° | 109.5° |
| C45 | C47 | H74 | 108.5° | 109.5° |
| C45 | C47 | H75 | 108.5° | 109.5° |
| O15 | C46 | N22 | 123.7° | 120.9° |
| C48 | C47 | H74 | 108.5° | 109.5° |
| C48 | C47 | H75 | 108.5° | 109.4° |
| C47 | C48 | C49 | 111.9° | 109.5° |
| C47 | C48 | H76 | 108.9° | 109.4° |
| C47 | C48 | H77 | 108.8° | 109.4° |
| H74 | C47 | H75 | 109.4° | 109.5° |
| C49 | C48 | H76 | 108.9° | 109.5° |
| C49 | C48 | H77 | 108.9° | 109.5° |
| C48 | C49 | N19 | 107.9° | 109.5° |
| C48 | C49 | H78 | 109.9° | 109.5° |
| C48 | C49 | H79 | 109.9° | 109.5° |
| H76 | C48 | H77 | 109.5° | 109.5° |
| N19 | C49 | H78 | 109.9° | 109.4° |
| N19 | C49 | H79 | 109.8° | 109.4° |
| C49 | N19 | C50 | 124.8° | 120.1° |
| C49 | N19 | H80 | 117.6° | 119.9° |
| H78 | C49 | H79 | 109.4° | 109.5° |
| C50 | N19 | H80 | 117.6° | 120.0° |
| N19 | C50 | N20 | 119.3° | 120.0° |
| N19 | C50 | N21 | 121.1° | 120.0° |
| N20 | C50 | N21 | 119.6° | 120.0° |
| C50 | N20 | H81 | 120.0° | 120.0° |
| C50 | N20 | H82 | 120.0° | 120.0° |
| C50 | N21 | H83 | 120.0° | 120.0° |
| C50 | N21 | H84 | 120.0° | 120.0° |
| H81 | N20 | H82 | 120.0° | 120.0° |
| H83 | N21 | H84 | 120.0° | 119.9° |
| C51 | N22 | H85 | 118.4° | 122.2° |
| N22 | C51 | C52 | 116.4° | 109.7° |
| N22 | C51 | C53 | 109.9° | 108.2° |
| N22 | C51 | H86 | 108.0° | 110.0° |
| C51 | N22 | C46 | 123.3° | 115.2° |
| H85 | N22 | C46 | 118.4° | 122.6° |
| C52 | C51 | C53 | 108.0° | 109.3° |
| C52 | C51 | H86 | 107.1° | 109.8° |
| C51 | C52 | O16 | 119.1° | 120.0° |
| C51 | C52 | N23 | 118.5° | 120.0° |
| C53 | C51 | H86 | 107.1° | 109.7° |
| C51 | C53 | S4 | 115.5° | 109.7° |
| C51 | C53 | H87 | 108.0° | 109.3° |
| C51 | C53 | H88 | 107.9° | 109.4° |
| O16 | C52 | N23 | 122.5° | 120.0° |
| S4 | C53 | H87 | 107.9° | 109.4° |
| S4 | C53 | H88 | 107.9° | 109.4° |
| C53 | S4 | S2 | 113.6° | 103.1° |
| H87 | C53 | H88 | 109.5° | 109.7° |
| C54 | N23 | H89 | 118.9° | 120.0° |
| N23 | C54 | C55 | 113.4° | 109.5° |
| N23 | C54 | C56 | 110.7° | 109.5° |
| N23 | C54 | H90 | 108.0° | 109.5° |
| C54 | N23 | C52 | 122.2° | 120.0° |
| H89 | N23 | C52 | 118.9° | 120.0° |
| C55 | C54 | C56 | 110.0° | 109.5° |
| C55 | C54 | H90 | 107.2° | 109.5° |
| C54 | C55 | O17 | 121.3° | 120.0° |
| C54 | C55 | N24 | 115.7° | 120.0° |
| C56 | C54 | H90 | 107.2° | 109.5° |
| C54 | C56 | C57 | 118.9° | 109.5° |
| C54 | C56 | H91 | 107.1° | 109.5° |
| C54 | C56 | H92 | 107.1° | 109.5° |
| O17 | C55 | N24 | 123.0° | 120.0° |
| C57 | C56 | H91 | 107.1° | 109.5° |
| C57 | C56 | H92 | 107.0° | 109.5° |
| C56 | C57 | C58 | 112.2° | 109.5° |
| C56 | C57 | C59 | 110.9° | 109.5° |
| C56 | C57 | H93 | 107.7° | 109.5° |
| H91 | C56 | H92 | 109.5° | 109.4° |
| C58 | C57 | C59 | 110.1° | 109.4° |
| C58 | C57 | H93 | 107.9° | 109.4° |
| C57 | C58 | H94 | 109.5° | 109.4° |
| C57 | C58 | H95 | 109.5° | 109.5° |
| C57 | C58 | H96 | 109.4° | 109.5° |
| C59 | C57 | H93 | 107.9° | 109.5° |
| C57 | C59 | H97 | 109.5° | 109.5° |
| C57 | C59 | H98 | 109.5° | 109.5° |
| C57 | C59 | H99 | 109.4° | 109.5° |
| H94 | C58 | H95 | 109.5° | 109.5° |
| H94 | C58 | H96 | 109.5° | 109.5° |
| H95 | C58 | H96 | 109.5° | 109.5° |
| H97 | C59 | H98 | 109.5° | 109.4° |
| H97 | C59 | H99 | 109.5° | 109.5° |
| H98 | C59 | H99 | 109.5° | 109.4° |
| H100 | N24 | H101 | 120.0° | 120.0° |
| H100 | N24 | C55 | 120.0° | 120.0° |
| H101 | N24 | C55 | 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° | 123.9° |
| N1 | C1 | C2 | H3 | 120.4° | 120.0° |
| N1 | C1 | C2 | H4 | 120.4° | 120.0° |
| N1 | C1 | H3 | H4 | 118.7° | 120.0° |
| N1 | C1 | C2 | O1 | 49.2° | 0.0° |
| N1 | C1 | C2 | N2 | 129.8° | 180.0° |
| H1 | N1 | C1 | C2 | 180.0° | 56.1° |
| H1 | N1 | C1 | H3 | 59.5° | 176.0° |
| H1 | N1 | C1 | H4 | 59.6° | 64.0° |
| H2 | N1 | C1 | C2 | 60.0° | 180.0° |
| H2 | N1 | C1 | H3 | 60.5° | 60.0° |
| H2 | N1 | C1 | H4 | 179.6° | 60.0° |
| C2 | C1 | H3 | H4 | 118.7° | 120.1° |
| C1 | C2 | O1 | N2 | 178.9° | 180.0° |
| C1 | C2 | N2 | C3 | 175.2° | 180.0° |
| C1 | C2 | N2 | H5 | 4.8° | 0.0° |
| H3 | C1 | C2 | O1 | 71.2° | 120.0° |
| H3 | C1 | C2 | N2 | 109.8° | 60.0° |
| H4 | C1 | C2 | O1 | 169.6° | 120.0° |
| H4 | C1 | C2 | N2 | 9.3° | 60.0° |
| O1 | C2 | N2 | C3 | 5.9° | 0.0° |
| O1 | C2 | N2 | H5 | 174.1° | 180.0° |
| O2 | C7 | C3 | N3 | 180.0° | 179.9° |
| O2 | C7 | C3 | C4 | 76.4° | 71.0° |
| O2 | C7 | C3 | N2 | 41.2° | 48.8° |
| O2 | C7 | C3 | H6 | 160.2° | 168.0° |
| O2 | C7 | N3 | C8 | 5.2° | 8.0° |
| O2 | C7 | N3 | H12 | 174.9° | 172.3° |
| C7 | C3 | C4 | C5 | 68.9° | 175.1° |
| C7 | C3 | C4 | N2 | 111.1° | 118.5° |
| C7 | C3 | C4 | H6 | 124.4° | 120.4° |
| C7 | C3 | N2 | H6 | 120.2° | 119.2° |
| C7 | C3 | N2 | H5 | 96.8° | 95.8° |
| C7 | C3 | C4 | H7 | 52.3° | 54.4° |
| C7 | C3 | C4 | H8 | 169.9° | 63.7° |
| C3 | C7 | N3 | C8 | 174.8° | 172.0° |
| C3 | C7 | N3 | H12 | 5.1° | 7.7° |
| C7 | C3 | N2 | C2 | 83.2° | 84.2° |
| S2 | C5 | C4 | C6 | 126.0° | 122.1° |
| S2 | C5 | C4 | H9 | 115.9° | 118.1° |
| S2 | C5 | C6 | H9 | 117.9° | 118.6° |
| S2 | C5 | C4 | C3 | 165.9° | 81.5° |
| S2 | C5 | C6 | S1 | 70.1° | 172.3° |
| S2 | C5 | C4 | H7 | 44.7° | 39.5° |
| S2 | C5 | C4 | H8 | 72.9° | 157.7° |
| S2 | C5 | C6 | H10 | 168.8° | 66.6° |
| S2 | C5 | C6 | H11 | 50.9° | 53.4° |
| C5 | S2 | S4 | C53 | 103.9° | 147.9° |
| C4 | C5 | C6 | H9 | 118.6° | 119.2° |
| C5 | C4 | C3 | H7 | 121.2° | 120.7° |
| C5 | C4 | C3 | H8 | 121.2° | 121.2° |
| C5 | C4 | C3 | N2 | 180.0° | 56.6° |
| C4 | C5 | C6 | S1 | 166.4° | 65.5° |
| C5 | C4 | C3 | H6 | 55.5° | 64.5° |
| C5 | C4 | H7 | H8 | 116.1° | 119.0° |
| C4 | C5 | C6 | H10 | 45.3° | 55.6° |
| C4 | C5 | C6 | H11 | 72.5° | 175.6° |
| C4 | C5 | S2 | S4 | 59.3° | 173.9° |
| C6 | C5 | C4 | C3 | 68.2° | 40.7° |
| C5 | C6 | S1 | H10 | 121.0° | 122.1° |
| C5 | C6 | S1 | H11 | 121.1° | 119.2° |
| C6 | C5 | C4 | H7 | 170.6° | 161.6° |
| C6 | C5 | C4 | H8 | 53.1° | 80.2° |
| C5 | C6 | H10 | H11 | 116.7° | 120.2° |
| C5 | C6 | S1 | S3 | 37.2° | 141.4° |
| C6 | C5 | S2 | S4 | 64.5° | 51.1° |
| C4 | C3 | N2 | H6 | 124.7° | 121.6° |
| C4 | C3 | N2 | H5 | 18.3° | 23.4° |
| C3 | C4 | H7 | H8 | 116.1° | 118.6° |
| C3 | C4 | C5 | H9 | 50.0° | 160.4° |
| C4 | C3 | N2 | C2 | 161.7° | 156.6° |
| C4 | C3 | C7 | N3 | 103.6° | 109.0° |
| C3 | N2 | H5 | C2 | 180.0° | 180.0° |
| N2 | C3 | C4 | H7 | 58.7° | 64.1° |
| N2 | C3 | C4 | H8 | 58.8° | 177.7° |
| N2 | C3 | C7 | N3 | 138.8° | 131.1° |
| S1 | C6 | C5 | H9 | 47.8° | 53.7° |
| S1 | C6 | H10 | H11 | 116.7° | 118.7° |
| C6 | S1 | S3 | C29 | 97.0° | 130.2° |
| H5 | N2 | C3 | H6 | 143.0° | 145.0° |
| H6 | C3 | C4 | H7 | 176.7° | 174.8° |
| H6 | C3 | C4 | H8 | 65.7° | 56.6° |
| H6 | C3 | N2 | C2 | 37.0° | 35.0° |
| H6 | C3 | C7 | N3 | 19.8° | 11.9° |
| H7 | C4 | C5 | H9 | 71.2° | 78.6° |
| H8 | C4 | C5 | H9 | 171.2° | 39.6° |
| H9 | C5 | C6 | H10 | 73.3° | 174.8° |
| H9 | C5 | C6 | H11 | 168.8° | 65.2° |
| H9 | C5 | S2 | S4 | 176.7° | 68.1° |
| H10 | C6 | S1 | S3 | 83.8° | 96.5° |
| H11 | C6 | S1 | S3 | 158.3° | 22.2° |
| C8 | N3 | H12 | C7 | 180.0° | 179.7° |
| N3 | C8 | C9 | C10 | 122.8° | 120.7° |
| N3 | C8 | C9 | H13 | 119.7° | 120.8° |
| N3 | C8 | C10 | H13 | 118.4° | 119.0° |
| N3 | C8 | C9 | O3 | 8.9° | 133.2° |
| N3 | C8 | C10 | H14 | 180.0° | 60.0° |
| N3 | C8 | C10 | H15 | 60.0° | 179.9° |
| N3 | C8 | C10 | H16 | 60.0° | 60.0° |
| N3 | C8 | C9 | N4 | 170.2° | 46.6° |
| H12 | N3 | C8 | C9 | 102.4° | 46.0° |
| H12 | N3 | C8 | C10 | 20.5° | 74.7° |
| H12 | N3 | C8 | H13 | 138.5° | 166.9° |
| C9 | C8 | C10 | H13 | 117.4° | 119.0° |
| C8 | C9 | O3 | N4 | 179.0° | 179.8° |
| C9 | C8 | C10 | H14 | 55.8° | 62.0° |
| C9 | C8 | C10 | H15 | 175.8° | 58.1° |
| C9 | C8 | C10 | H16 | 64.2° | 178.0° |
| C8 | C9 | N4 | C11 | 171.2° | 170.4° |
| C8 | C9 | N4 | H17 | 8.7° | 9.9° |
| C9 | C8 | N3 | C7 | 77.5° | 134.3° |
| C10 | C8 | C9 | O3 | 113.9° | 106.1° |
| C8 | C10 | H14 | H15 | 120.0° | 120.0° |
| C8 | C10 | H14 | H16 | 120.0° | 120.0° |
| C8 | C10 | H15 | H16 | 120.0° | 120.0° |
| C10 | C8 | N3 | C7 | 159.5° | 104.9° |
| C10 | C8 | C9 | N4 | 67.0° | 74.1° |
| H13 | C8 | C9 | O3 | 128.5° | 12.4° |
| H13 | C8 | C10 | H14 | 61.6° | 178.9° |
| H13 | C8 | C10 | H15 | 58.5° | 61.0° |
| H13 | C8 | C10 | H16 | 178.5° | 58.9° |
| H13 | C8 | N3 | C7 | 41.5° | 13.5° |
| H13 | C8 | C9 | N4 | 50.5° | 167.4° |
| O3 | C9 | N4 | C11 | 9.7° | 9.8° |
| O3 | C9 | N4 | H17 | 170.3° | 169.9° |
| H14 | C10 | H15 | H16 | 120.0° | 120.0° |
| C11 | N4 | H17 | C9 | 180.0° | 179.7° |
| N4 | C11 | C12 | C13 | 120.2° | 119.8° |
| N4 | C11 | C12 | H18 | 120.4° | 120.6° |
| N4 | C11 | C13 | H18 | 121.9° | 119.6° |
| N4 | C11 | C12 | O4 | 7.6° | 4.3° |
| N4 | C11 | C13 | C14 | 74.1° | 49.2° |
| N4 | C11 | C13 | H19 | 47.3° | 70.7° |
| N4 | C11 | C13 | H20 | 164.4° | 169.2° |
| N4 | C11 | C12 | N5 | 172.7° | 175.2° |
| H17 | N4 | C11 | C12 | 88.0° | 65.3° |
| H17 | N4 | C11 | C13 | 31.0° | 54.7° |
| H17 | N4 | C11 | H18 | 152.3° | 174.0° |
| C12 | C11 | C13 | H18 | 119.5° | 120.0° |
| C11 | C12 | O4 | N5 | 179.7° | 179.5° |
| C12 | C11 | C13 | C14 | 167.3° | 169.6° |
| C12 | C11 | C13 | H19 | 71.2° | 49.7° |
| C12 | C11 | C13 | H20 | 45.8° | 70.4° |
| C11 | C12 | N5 | C17 | 172.1° | 174.2° |
| C11 | C12 | N5 | H28 | 7.9° | 6.6° |
| C12 | C11 | N4 | C9 | 92.0° | 114.4° |
| C13 | C11 | C12 | O4 | 112.7° | 115.5° |
| C11 | C13 | C14 | H19 | 121.5° | 120.0° |
| C11 | C13 | C14 | H20 | 121.4° | 120.0° |
| C11 | C13 | H19 | H20 | 115.4° | 120.0° |
| C11 | C13 | C14 | C15 | 38.4° | 170.0° |
| C11 | C13 | C14 | C16 | 162.3° | 70.0° |
| C11 | C13 | C14 | H21 | 81.0° | 50.0° |
| C13 | C11 | N4 | C9 | 149.0° | 125.6° |
| C13 | C11 | C12 | N5 | 67.1° | 65.0° |
| H18 | C11 | C12 | O4 | 127.9° | 124.9° |
| H18 | C11 | C13 | C14 | 47.8° | 70.3° |
| H18 | C11 | C13 | H19 | 169.2° | 169.7° |
| H18 | C11 | C13 | H20 | 73.7° | 49.7° |
| H18 | C11 | N4 | C9 | 27.8° | 6.3° |
| H18 | C11 | C12 | N5 | 52.3° | 54.6° |
| O4 | C12 | N5 | C17 | 7.6° | 6.4° |
| O4 | C12 | N5 | H28 | 172.4° | 172.8° |
| C14 | C13 | H19 | H20 | 115.4° | 120.0° |
| C13 | C14 | C15 | C16 | 123.1° | 120.0° |
| C13 | C14 | C15 | H21 | 119.3° | 120.0° |
| C13 | C14 | C16 | H21 | 116.7° | 120.0° |
| C13 | C14 | C15 | H22 | 180.0° | 64.9° |
| C13 | C14 | C15 | H23 | 60.0° | 175.1° |
| C13 | C14 | C15 | H24 | 60.0° | 55.0° |
| C13 | C14 | C16 | H25 | 180.0° | 60.0° |
| C13 | C14 | C16 | H26 | 60.0° | 60.0° |
| C13 | C14 | C16 | H27 | 60.0° | 180.0° |
| H19 | C13 | C14 | C15 | 83.1° | 50.0° |
| H19 | C13 | C14 | C16 | 40.8° | 170.0° |
| H19 | C13 | C14 | H21 | 157.6° | 70.0° |
| H20 | C13 | C14 | C15 | 159.8° | 70.0° |
| H20 | C13 | C14 | C16 | 76.3° | 50.0° |
| H20 | C13 | C14 | H21 | 40.5° | 170.0° |
| C15 | C14 | C16 | H21 | 117.6° | 120.0° |
| C14 | C15 | H22 | H23 | 120.0° | 120.0° |
| C14 | C15 | H22 | H24 | 120.0° | 119.9° |
| C14 | C15 | H23 | H24 | 120.0° | 120.0° |
| C15 | C14 | C16 | H25 | 54.3° | 60.0° |
| C15 | C14 | C16 | H26 | 65.7° | 179.9° |
| C15 | C14 | C16 | H27 | 174.3° | 60.0° |
| C16 | C14 | C15 | H22 | 56.9° | 55.1° |
| C16 | C14 | C15 | H23 | 176.9° | 64.9° |
| C16 | C14 | C15 | H24 | 63.1° | 175.1° |
| C14 | C16 | H25 | H26 | 120.0° | 120.0° |
| C14 | C16 | H25 | H27 | 120.0° | 120.0° |
| C14 | C16 | H26 | H27 | 120.0° | 120.0° |
| H21 | C14 | C15 | H22 | 60.7° | 175.0° |
| H21 | C14 | C15 | H23 | 59.3° | 55.0° |
| H21 | C14 | C15 | H24 | 179.3° | 65.0° |
| H21 | C14 | C16 | H25 | 63.3° | 180.0° |
| H21 | C14 | C16 | H26 | 176.7° | 60.0° |
| H21 | C14 | C16 | H27 | 56.7° | 60.0° |
| H22 | C15 | H23 | H24 | 120.0° | 120.0° |
| H25 | C16 | H26 | H27 | 120.0° | 120.0° |
| C17 | N5 | H28 | C12 | 180.0° | 179.2° |
| N5 | C17 | C18 | H29 | 120.5° | 120.0° |
| N5 | C17 | C18 | H30 | 120.4° | 120.1° |
| N5 | C17 | H29 | H30 | 118.7° | 119.5° |
| N5 | C17 | C18 | O5 | 21.0° | 59.9° |
| N5 | C17 | C18 | N6 | 159.3° | 120.9° |
| H28 | N5 | C17 | C18 | 95.0° | 117.4° |
| H28 | N5 | C17 | H29 | 25.5° | 122.2° |
| H28 | N5 | C17 | H30 | 144.6° | 2.9° |
| C18 | C17 | H29 | H30 | 118.6° | 120.1° |
| C17 | C18 | O5 | N6 | 179.7° | 179.2° |
| C17 | C18 | N6 | C19 | 176.6° | 165.0° |
| C17 | C18 | N6 | H31 | 3.4° | 15.0° |
| C18 | C17 | N5 | C12 | 85.0° | 63.4° |
| H29 | C17 | C18 | O5 | 99.5° | 179.9° |
| H29 | C17 | N5 | C12 | 154.5° | 57.0° |
| H29 | C17 | C18 | N6 | 80.2° | 0.8° |
| H30 | C17 | C18 | O5 | 141.4° | 60.2° |
| H30 | C17 | N5 | C12 | 35.4° | 176.3° |
| H30 | C17 | C18 | N6 | 38.9° | 119.0° |
| O5 | C18 | N6 | C19 | 3.1° | 15.8° |
| O5 | C18 | N6 | H31 | 176.9° | 164.3° |
| C19 | N6 | H31 | C18 | 180.0° | 179.9° |
| N6 | C19 | C20 | C21 | 120.5° | 117.8° |
| N6 | C19 | C20 | H32 | 120.2° | 120.6° |
| N6 | C19 | C21 | H32 | 120.4° | 119.8° |
| N6 | C19 | C20 | O6 | 53.1° | 4.5° |
| N6 | C19 | C21 | C22 | 62.1° | 153.0° |
| N6 | C19 | C21 | H33 | 58.7° | 33.0° |
| N6 | C19 | C21 | H34 | 177.2° | 87.0° |
| N6 | C19 | C20 | N10 | 126.6° | 175.4° |
| H31 | N6 | C19 | C20 | 118.5° | 9.8° |
| H31 | N6 | C19 | C21 | 2.1° | 108.9° |
| H31 | N6 | C19 | H32 | 121.9° | 130.9° |
| C20 | C19 | C21 | H32 | 119.2° | 121.7° |
| C19 | C20 | O6 | N10 | 179.7° | 179.9° |
| C20 | C19 | C21 | C22 | 177.5° | 88.4° |
| C20 | C19 | C21 | H33 | 61.8° | 151.5° |
| C20 | C19 | C21 | H34 | 56.8° | 31.6° |
| C19 | C20 | N10 | C25 | 179.8° | 3.9° |
| C19 | C20 | N10 | H44 | 0.2° | 175.9° |
| C20 | C19 | N6 | C18 | 61.5° | 170.2° |
| C21 | C19 | C20 | O6 | 67.4° | 113.3° |
| C19 | C21 | C22 | H33 | 120.7° | 120.0° |
| C19 | C21 | C22 | H34 | 120.7° | 120.0° |
| C19 | C21 | H33 | H34 | 117.8° | 120.0° |
| C19 | C21 | C22 | C23 | 162.5° | 160.9° |
| C19 | C21 | C22 | H35 | 77.4° | 79.0° |
| C19 | C21 | C22 | H36 | 42.3° | 40.9° |
| C21 | C19 | N6 | C18 | 177.9° | 71.1° |
| C21 | C19 | C20 | N10 | 112.9° | 66.8° |
| H32 | C19 | C20 | O6 | 173.4° | 125.1° |
| H32 | C19 | C21 | C22 | 58.3° | 33.2° |
| H32 | C19 | C21 | H33 | 179.0° | 86.8° |
| H32 | C19 | C21 | H34 | 62.5° | 153.2° |
| H32 | C19 | N6 | C18 | 58.1° | 49.2° |
| H32 | C19 | C20 | N10 | 6.4° | 54.8° |
| O6 | C20 | N10 | C25 | 0.1° | 176.0° |
| O6 | C20 | N10 | H44 | 179.9° | 4.3° |
| C22 | C21 | H33 | H34 | 117.8° | 120.0° |
| C21 | C22 | C23 | H35 | 120.2° | 120.0° |
| C21 | C22 | C23 | H36 | 120.1° | 120.0° |
| C21 | C22 | H35 | H36 | 119.5° | 120.0° |
| C21 | C22 | C23 | N7 | 76.3° | 171.0° |
| C21 | C22 | C23 | H37 | 44.0° | 51.0° |
| C21 | C22 | C23 | H38 | 163.5° | 68.9° |
| H33 | C21 | C22 | C23 | 41.8° | 41.0° |
| H33 | C21 | C22 | H35 | 161.9° | 161.0° |
| H33 | C21 | C22 | H36 | 78.4° | 79.0° |
| H34 | C21 | C22 | C23 | 76.8° | 79.1° |
| H34 | C21 | C22 | H35 | 43.4° | 41.0° |
| H34 | C21 | C22 | H36 | 163.0° | 161.0° |
| C23 | C22 | H35 | H36 | 119.5° | 120.0° |
| C22 | C23 | N7 | H37 | 120.2° | 120.0° |
| C22 | C23 | N7 | H38 | 120.2° | 120.0° |
| C22 | C23 | H37 | H38 | 119.3° | 120.0° |
| C22 | C23 | N7 | C24 | 171.2° | 173.3° |
| C22 | C23 | N7 | H39 | 8.8° | 6.6° |
| H35 | C22 | C23 | N7 | 163.6° | 69.0° |
| H35 | C22 | C23 | H37 | 76.1° | 171.1° |
| H35 | C22 | C23 | H38 | 43.3° | 51.1° |
| H36 | C22 | C23 | N7 | 43.9° | 51.0° |
| H36 | C22 | C23 | H37 | 164.2° | 69.0° |
| H36 | C22 | C23 | H38 | 76.3° | 171.1° |
| N7 | C23 | H37 | H38 | 119.3° | 120.0° |
| C23 | N7 | C24 | H39 | 180.0° | 179.9° |
| C23 | N7 | C24 | N8 | 0.8° | 4.6° |
| C23 | N7 | C24 | N9 | 179.2° | 175.3° |
| H37 | C23 | N7 | C24 | 68.6° | 66.7° |
| H37 | C23 | N7 | H39 | 111.4° | 113.3° |
| H38 | C23 | N7 | C24 | 51.0° | 53.3° |
| H38 | C23 | N7 | H39 | 129.0° | 126.6° |
| N7 | C24 | N8 | N9 | 180.0° | 180.0° |
| N7 | C24 | N8 | H40 | 180.0° | 0.1° |
| N7 | C24 | N8 | H41 | 0.0° | 179.9° |
| N7 | C24 | N9 | H42 | 180.0° | 175.0° |
| N7 | C24 | N9 | H43 | 0.0° | 5.0° |
| H39 | N7 | C24 | N8 | 179.2° | 175.3° |
| H39 | N7 | C24 | N9 | 0.7° | 4.7° |
| C24 | N8 | H40 | H41 | 180.0° | 180.0° |
| N8 | C24 | N9 | H42 | 0.0° | 5.0° |
| N8 | C24 | N9 | H43 | 180.0° | 174.9° |
| N9 | C24 | N8 | H40 | 0.0° | 180.0° |
| N9 | C24 | N8 | H41 | 180.0° | 0.0° |
| C24 | N9 | H42 | H43 | 180.0° | 180.0° |
| C25 | N10 | H44 | C20 | 180.0° | 179.8° |
| N10 | C25 | C26 | H45 | 120.4° | 119.1° |
| N10 | C25 | C26 | H46 | 120.3° | 123.5° |
| N10 | C25 | H45 | H46 | 118.9° | 121.0° |
| N10 | C25 | C26 | O7 | 155.1° | 162.3° |
| N10 | C25 | C26 | N11 | 23.7° | 17.5° |
| H44 | N10 | C25 | C26 | 59.3° | 61.6° |
| H44 | N10 | C25 | H45 | 61.0° | 57.1° |
| H44 | N10 | C25 | H46 | 179.7° | 175.7° |
| C26 | C25 | H45 | H46 | 119.0° | 119.0° |
| C25 | C26 | O7 | N11 | 178.7° | 179.8° |
| C25 | C26 | N11 | C27 | 170.3° | 177.9° |
| C25 | C26 | N11 | H47 | 9.7° | 2.4° |
| C26 | C25 | N10 | C20 | 120.7° | 118.1° |
| H45 | C25 | C26 | O7 | 34.7° | 43.2° |
| H45 | C25 | N10 | C20 | 119.0° | 123.1° |
| H45 | C25 | C26 | N11 | 144.1° | 136.5° |
| H46 | C25 | C26 | O7 | 84.6° | 74.2° |
| H46 | C25 | N10 | C20 | 0.3° | 4.5° |
| H46 | C25 | C26 | N11 | 96.6° | 106.0° |
| O7 | C26 | N11 | C27 | 10.9° | 1.8° |
| O7 | C26 | N11 | H47 | 169.1° | 177.9° |
| C27 | N11 | H47 | C26 | 180.0° | 179.7° |
| N11 | C27 | C28 | C29 | 124.4° | 120.1° |
| N11 | C27 | C28 | H48 | 118.4° | 120.1° |
| N11 | C27 | C29 | H48 | 114.8° | 119.7° |
| N11 | C27 | C28 | O8 | 169.2° | 17.2° |
| N11 | C27 | C29 | S3 | 58.1° | 97.2° |
| N11 | C27 | C29 | H49 | 61.9° | 143.1° |
| N11 | C27 | C29 | H50 | 178.2° | 22.8° |
| N11 | C27 | C28 | N12 | 14.8° | 162.8° |
| H47 | N11 | C27 | C28 | 58.1° | 71.8° |
| H47 | N11 | C27 | C29 | 70.0° | 48.4° |
| H47 | N11 | C27 | H48 | 175.8° | 168.3° |
| C28 | C27 | C29 | H48 | 117.1° | 119.3° |
| C27 | C28 | O8 | N12 | 175.7° | 180.0° |
| C28 | C27 | C29 | S3 | 173.8° | 23.7° |
| C28 | C27 | C29 | H49 | 66.2° | 96.0° |
| C28 | C27 | C29 | H50 | 53.7° | 143.7° |
| C27 | C28 | N12 | C30 | 172.3° | 179.6° |
| C27 | C28 | N12 | H51 | 7.8° | 0.2° |
| C28 | C27 | N11 | C26 | 121.9° | 108.5° |
| C29 | C27 | C28 | O8 | 44.8° | 102.9° |
| C27 | C29 | S3 | H49 | 120.0° | 119.7° |
| C27 | C29 | S3 | H50 | 120.0° | 120.2° |
| C27 | C29 | H49 | H50 | 119.9° | 120.3° |
| C27 | C29 | S3 | S1 | 67.9° | 132.9° |
| C29 | C27 | N11 | C26 | 110.0° | 131.3° |
| C29 | C27 | C28 | N12 | 139.2° | 77.1° |
| H48 | C27 | C28 | O8 | 72.3° | 137.3° |
| H48 | C27 | C29 | S3 | 56.7° | 143.1° |
| H48 | C27 | C29 | H49 | 176.8° | 23.4° |
| H48 | C27 | C29 | H50 | 63.3° | 96.9° |
| H48 | C27 | N11 | C26 | 4.2° | 11.4° |
| H48 | C27 | C28 | N12 | 103.6° | 42.7° |
| O8 | C28 | N12 | C30 | 3.6° | 0.4° |
| O8 | C28 | N12 | H51 | 176.4° | 179.8° |
| S3 | C29 | H49 | H50 | 119.9° | 119.9° |
| H49 | C29 | S3 | S1 | 172.0° | 107.4° |
| H50 | C29 | S3 | S1 | 52.1° | 12.8° |
| C30 | N12 | H51 | C28 | 180.0° | 179.9° |
| N12 | C30 | C31 | C32 | 122.1° | 119.9° |
| N12 | C30 | C31 | H52 | 119.9° | 120.1° |
| N12 | C30 | C32 | H52 | 120.9° | 120.3° |
| N12 | C30 | C31 | O9 | 34.8° | 55.6° |
| N12 | C30 | C32 | C33 | 64.1° | 65.0° |
| N12 | C30 | C32 | H53 | 56.8° | 55.0° |
| N12 | C30 | C32 | H54 | 175.0° | 175.0° |
| N12 | C30 | C31 | N13 | 143.2° | 124.8° |
| H51 | N12 | C30 | C31 | 118.4° | 19.8° |
| H51 | N12 | C30 | C32 | 1.9° | 99.9° |
| H51 | N12 | C30 | H52 | 122.3° | 139.9° |
| C31 | C30 | C32 | H52 | 118.0° | 120.1° |
| C30 | C31 | O9 | N13 | 177.8° | 179.6° |
| C31 | C30 | C32 | C33 | 174.9° | 175.4° |
| C31 | C30 | C32 | H53 | 64.2° | 64.6° |
| C31 | C30 | C32 | H54 | 54.0° | 55.4° |
| C30 | C31 | N13 | C35 | 174.0° | 178.1° |
| C30 | C31 | N13 | H58 | 6.0° | 1.8° |
| C31 | C30 | N12 | C28 | 61.7° | 160.0° |
| C32 | C30 | C31 | O9 | 87.3° | 64.3° |
| C30 | C32 | C33 | H53 | 120.9° | 120.0° |
| C30 | C32 | C33 | H54 | 120.9° | 120.0° |
| C30 | C32 | H53 | H54 | 117.2° | 120.0° |
| C30 | C32 | C33 | C34 | 93.1° | 180.0° |
| C30 | C32 | C33 | H55 | 146.2° | 60.0° |
| C30 | C32 | C33 | H56 | 27.5° | 60.0° |
| C32 | C30 | N12 | C28 | 178.1° | 80.3° |
| C32 | C30 | C31 | N13 | 94.7° | 115.3° |
| H52 | C30 | C31 | O9 | 154.6° | 175.7° |
| H52 | C30 | C32 | C33 | 56.9° | 55.3° |
| H52 | C30 | C32 | H53 | 177.8° | 175.3° |
| H52 | C30 | C32 | H54 | 64.0° | 64.7° |
| H52 | C30 | N12 | C28 | 57.7° | 39.9° |
| H52 | C30 | C31 | N13 | 23.3° | 4.7° |
| O9 | C31 | N13 | C35 | 8.1° | 2.4° |
| O9 | C31 | N13 | H58 | 171.9° | 177.7° |
| C33 | C32 | H53 | H54 | 117.3° | 119.9° |
| C32 | C33 | C34 | H55 | 120.6° | 120.0° |
| C32 | C33 | C34 | H56 | 120.7° | 119.9° |
| C32 | C33 | H55 | H56 | 117.9° | 120.0° |
| C32 | C33 | C34 | O10 | 19.4° | 0.1° |
| C32 | C33 | C34 | O11 | 161.2° | 180.0° |
| H53 | C32 | C33 | C34 | 27.7° | 59.9° |
| H53 | C32 | C33 | H55 | 92.9° | 180.0° |
| H53 | C32 | C33 | H56 | 148.4° | 60.0° |
| H54 | C32 | C33 | C34 | 146.0° | 60.0° |
| H54 | C32 | C33 | H55 | 25.3° | 60.0° |
| H54 | C32 | C33 | H56 | 93.4° | 179.9° |
| C34 | C33 | H55 | H56 | 118.0° | 120.0° |
| C33 | C34 | O10 | O11 | 179.4° | 179.9° |
| C33 | C34 | O11 | H57 | 179.4° | 180.0° |
| H55 | C33 | C34 | O10 | 140.0° | 120.0° |
| H55 | C33 | C34 | O11 | 40.6° | 60.0° |
| H56 | C33 | C34 | O10 | 101.3° | 120.0° |
| H56 | C33 | C34 | O11 | 78.1° | 60.1° |
| O10 | C34 | O11 | H57 | 0.0° | 0.1° |
| C35 | N13 | H58 | C31 | 180.0° | 179.9° |
| N13 | C35 | C36 | C37 | 122.6° | 119.5° |
| N13 | C35 | C36 | H59 | 119.5° | 120.3° |
| N13 | C35 | C37 | H59 | 117.4° | 120.4° |
| N13 | C35 | C36 | O12 | 137.4° | 10.2° |
| N13 | C35 | C37 | C38 | 161.4° | 35.9° |
| N13 | C35 | C37 | H60 | 40.9° | 156.0° |
| N13 | C35 | C37 | H61 | 78.0° | 84.0° |
| N13 | C35 | C36 | N15 | 41.9° | 170.2° |
| H58 | N13 | C35 | C36 | 122.2° | 19.9° |
| H58 | N13 | C35 | C37 | 113.4° | 99.6° |
| H58 | N13 | C35 | H59 | 3.3° | 140.0° |
| C36 | C35 | C37 | H59 | 117.9° | 120.1° |
| C35 | C36 | O12 | N15 | 179.2° | 179.7° |
| C36 | C35 | C37 | C38 | 73.9° | 83.6° |
| C36 | C35 | C37 | H60 | 165.6° | 36.5° |
| C36 | C35 | C37 | H61 | 46.7° | 156.4° |
| C35 | C36 | N15 | C39 | 179.5° | 174.7° |
| C35 | C36 | N15 | H64 | 0.5° | 5.7° |
| C36 | C35 | N13 | C31 | 57.9° | 160.2° |
| C37 | C35 | C36 | O12 | 14.8° | 129.6° |
| C35 | C37 | C38 | H60 | 120.6° | 120.1° |
| C35 | C37 | C38 | H61 | 120.6° | 119.9° |
| C35 | C37 | H60 | H61 | 118.2° | 119.9° |
| C35 | C37 | C38 | O13 | 34.5° | 3.1° |
| C35 | C37 | C38 | N14 | 146.2° | 176.9° |
| C37 | C35 | N13 | C31 | 66.5° | 80.3° |
| C37 | C35 | C36 | N15 | 164.5° | 50.7° |
| H59 | C35 | C36 | O12 | 103.1° | 110.1° |
| H59 | C35 | C37 | C38 | 44.0° | 156.3° |
| H59 | C35 | C37 | H60 | 76.5° | 83.6° |
| H59 | C35 | C37 | H61 | 164.6° | 36.4° |
| H59 | C35 | N13 | C31 | 176.7° | 40.1° |
| H59 | C35 | C36 | N15 | 77.6° | 69.5° |
| O12 | C36 | N15 | C39 | 1.2° | 5.7° |
| O12 | C36 | N15 | H64 | 178.8° | 173.9° |
| C38 | C37 | H60 | H61 | 118.2° | 120.0° |
| C37 | C38 | O13 | N14 | 179.3° | 180.0° |
| C37 | C38 | N14 | H62 | 179.3° | 0.0° |
| C37 | C38 | N14 | H63 | 0.7° | 179.9° |
| H60 | C37 | C38 | O13 | 86.1° | 116.9° |
| H60 | C37 | C38 | N14 | 93.2° | 63.1° |
| H61 | C37 | C38 | O13 | 155.1° | 123.1° |
| H61 | C37 | C38 | N14 | 25.6° | 56.9° |
| O13 | C38 | N14 | H62 | 0.0° | 180.0° |
| O13 | C38 | N14 | H63 | 180.0° | 0.1° |
| C38 | N14 | H62 | H63 | 180.0° | 179.9° |
| C39 | N15 | H64 | C36 | 180.0° | 179.6° |
| N15 | C39 | C40 | C41 | 120.1° | 120.0° |
| N15 | C39 | C40 | H65 | 121.5° | 120.3° |
| N15 | C39 | C41 | H65 | 122.1° | 120.3° |
| N15 | C39 | C40 | O14 | 39.6° | 119.6° |
| N15 | C39 | C41 | C42 | 85.6° | 65.0° |
| N15 | C39 | C41 | H66 | 35.2° | 55.0° |
| N15 | C39 | C41 | H67 | 153.6° | 175.0° |
| N15 | C39 | C40 | N18 | 143.1° | 60.5° |
| H64 | N15 | C39 | C40 | 61.5° | 56.0° |
| H64 | N15 | C39 | C41 | 56.1° | 63.9° |
| H64 | N15 | C39 | H65 | 177.6° | 175.9° |
| C40 | C39 | C41 | H65 | 118.4° | 119.6° |
| C39 | C40 | O14 | N18 | 177.1° | 179.9° |
| C40 | C39 | C41 | C42 | 154.9° | 175.0° |
| C40 | C39 | C41 | H66 | 84.3° | 65.1° |
| C40 | C39 | C41 | H67 | 34.1° | 54.9° |
| C39 | C40 | N18 | C45 | 170.1° | 178.5° |
| C39 | C40 | N18 | H72 | 9.9° | 1.6° |
| C40 | C39 | N15 | C36 | 118.6° | 124.4° |
| C41 | C39 | C40 | O14 | 80.5° | 0.4° |
| C39 | C41 | C42 | H66 | 120.8° | 120.0° |
| C39 | C41 | C42 | H67 | 120.8° | 120.0° |
| C39 | C41 | H66 | H67 | 117.5° | 120.0° |
| C39 | C41 | C42 | N16 | 67.6° | 95.0° |
| C39 | C41 | C42 | C43 | 115.9° | 85.4° |
| C41 | C39 | N15 | C36 | 123.9° | 115.7° |
| C41 | C39 | C40 | N18 | 96.8° | 179.5° |
| H65 | C39 | C40 | O14 | 161.1° | 120.2° |
| H65 | C39 | C41 | C42 | 36.5° | 55.4° |
| H65 | C39 | C41 | H66 | 157.3° | 175.4° |
| H65 | C39 | C41 | H67 | 84.3° | 64.6° |
| H65 | C39 | N15 | C36 | 2.4° | 4.5° |
| H65 | C39 | C40 | N18 | 21.6° | 59.7° |
| O14 | C40 | N18 | C45 | 7.0° | 1.6° |
| O14 | C40 | N18 | H72 | 173.0° | 178.3° |
| C42 | C41 | H66 | H67 | 117.5° | 120.0° |
| C41 | C42 | N16 | C43 | 177.3° | 179.7° |
| C41 | C42 | N16 | C44 | 178.5° | 180.0° |
| C41 | C42 | N16 | H68 | 1.5° | 0.1° |
| C41 | C42 | C43 | N17 | 178.2° | 180.0° |
| C41 | C42 | C43 | H69 | 1.8° | 0.0° |
| H66 | C41 | C42 | N16 | 53.2° | 25.0° |
| H66 | C41 | C42 | C43 | 123.3° | 154.7° |
| H67 | C41 | C42 | N16 | 171.6° | 145.0° |
| H67 | C41 | C42 | C43 | 4.9° | 34.6° |
| C42 | N16 | C44 | H68 | 180.0° | 179.9° |
| N16 | C42 | C43 | N17 | 1.2° | 0.3° |
| N16 | C42 | C43 | H69 | 178.8° | 179.7° |
| C42 | N16 | C44 | N17 | 0.7° | 0.2° |
| C42 | N16 | C44 | H70 | 179.3° | 180.0° |
| C43 | C42 | N16 | C44 | 1.2° | 0.3° |
| C43 | C42 | N16 | H68 | 178.8° | 179.8° |
| C42 | C43 | N17 | H69 | 180.0° | 180.0° |
| C42 | C43 | N17 | C44 | 0.8° | 0.2° |
| C42 | C43 | N17 | H71 | 179.2° | 180.0° |
| N16 | C44 | N17 | C43 | 0.1° | 0.0° |
| N16 | C44 | N17 | H70 | 180.0° | 179.9° |
| N16 | C44 | N17 | H71 | 180.0° | 179.8° |
| H68 | N16 | C44 | N17 | 179.3° | 179.9° |
| H68 | N16 | C44 | H70 | 0.8° | 0.0° |
| C43 | N17 | C44 | H71 | 180.0° | 179.8° |
| C43 | N17 | C44 | H70 | 180.0° | 179.9° |
| H69 | C43 | N17 | C44 | 179.2° | 179.8° |
| H69 | C43 | N17 | H71 | 0.8° | 0.0° |
| H70 | C44 | N17 | H71 | 0.0° | 0.1° |
| C45 | N18 | H72 | C40 | 180.0° | 179.9° |
| N18 | C45 | C46 | C47 | 122.1° | 120.3° |
| N18 | C45 | C46 | H73 | 120.8° | 120.2° |
| N18 | C45 | C47 | H73 | 119.6° | 120.2° |
| N18 | C45 | C46 | O15 | 136.7° | 129.1° |
| N18 | C45 | C47 | C48 | 68.7° | 65.0° |
| N18 | C45 | C47 | H74 | 51.9° | 55.0° |
| N18 | C45 | C47 | H75 | 170.7° | 175.0° |
| N18 | C45 | C46 | N22 | 43.0° | 50.9° |
| H72 | N18 | C45 | C46 | 123.2° | 27.4° |
| H72 | N18 | C45 | C47 | 2.8° | 92.6° |
| H72 | N18 | C45 | H73 | 116.4° | 147.4° |
| C46 | C45 | C47 | H73 | 117.1° | 119.5° |
| C45 | C46 | O15 | N22 | 179.6° | 180.0° |
| C46 | C45 | C47 | C48 | 168.0° | 174.7° |
| C46 | C45 | C47 | H74 | 71.4° | 65.3° |
| C46 | C45 | C47 | H75 | 47.4° | 54.7° |
| C45 | C46 | N22 | C51 | 178.3° | 178.8° |
| C45 | C46 | N22 | H85 | 1.7° | 1.4° |
| C46 | C45 | N18 | C40 | 56.8° | 152.5° |
| C47 | C45 | C46 | O15 | 101.2° | 110.6° |
| C45 | C47 | C48 | H74 | 120.6° | 120.0° |
| C45 | C47 | C48 | H75 | 120.6° | 120.0° |
| C45 | C47 | H74 | H75 | 118.3° | 120.0° |
| C45 | C47 | C48 | C49 | 175.0° | 180.0° |
| C45 | C47 | C48 | H76 | 64.7° | 60.0° |
| C45 | C47 | C48 | H77 | 54.6° | 60.0° |
| C47 | C45 | N18 | C40 | 177.2° | 87.5° |
| C47 | C45 | C46 | N22 | 79.1° | 69.4° |
| H73 | C45 | C46 | O15 | 15.9° | 8.9° |
| H73 | C45 | C47 | C48 | 50.8° | 55.2° |
| H73 | C45 | C47 | H74 | 171.4° | 175.2° |
| H73 | C45 | C47 | H75 | 69.7° | 64.8° |
| H73 | C45 | N18 | C40 | 63.6° | 32.5° |
| H73 | C45 | C46 | N22 | 163.7° | 171.1° |
| O15 | C46 | N22 | C51 | 2.1° | 1.2° |
| O15 | C46 | N22 | H85 | 177.9° | 178.6° |
| C48 | C47 | H74 | H75 | 118.3° | 120.0° |
| C47 | C48 | C49 | H76 | 120.4° | 120.0° |
| C47 | C48 | C49 | H77 | 120.4° | 120.0° |
| C47 | C48 | H76 | H77 | 118.8° | 119.9° |
| C47 | C48 | C49 | N19 | 177.2° | 180.0° |
| C47 | C48 | C49 | H78 | 57.4° | 60.0° |
| C47 | C48 | C49 | H79 | 63.1° | 60.0° |
| H74 | C47 | C48 | C49 | 54.4° | 60.0° |
| H74 | C47 | C48 | H76 | 174.8° | 180.0° |
| H74 | C47 | C48 | H77 | 66.0° | 60.0° |
| H75 | C47 | C48 | C49 | 64.5° | 60.0° |
| H75 | C47 | C48 | H76 | 55.9° | 60.0° |
| H75 | C47 | C48 | H77 | 175.2° | 180.0° |
| C49 | C48 | H76 | H77 | 118.9° | 120.1° |
| C48 | C49 | N19 | H78 | 119.8° | 120.0° |
| C48 | C49 | N19 | H79 | 119.8° | 120.0° |
| C48 | C49 | H78 | H79 | 120.7° | 120.1° |
| C48 | C49 | N19 | C50 | 79.9° | 180.0° |
| C48 | C49 | N19 | H80 | 100.1° | 0.1° |
| H76 | C48 | C49 | N19 | 62.5° | 60.0° |
| H76 | C48 | C49 | H78 | 177.8° | 180.0° |
| H76 | C48 | C49 | H79 | 57.3° | 59.9° |
| H77 | C48 | C49 | N19 | 56.8° | 60.1° |
| H77 | C48 | C49 | H78 | 63.0° | 59.9° |
| H77 | C48 | C49 | H79 | 176.6° | 180.0° |
| N19 | C49 | H78 | H79 | 120.7° | 119.9° |
| C49 | N19 | C50 | H80 | 180.0° | 179.9° |
| C49 | N19 | C50 | N20 | 178.9° | 0.0° |
| C49 | N19 | C50 | N21 | 1.9° | 180.0° |
| H78 | C49 | N19 | C50 | 39.9° | 59.9° |
| H78 | C49 | N19 | H80 | 140.1° | 120.0° |
| H79 | C49 | N19 | C50 | 160.3° | 60.0° |
| H79 | C49 | N19 | H80 | 19.6° | 120.1° |
| N19 | C50 | N20 | N21 | 179.2° | 180.0° |
| N19 | C50 | N20 | H81 | 179.2° | 0.0° |
| N19 | C50 | N20 | H82 | 0.8° | 180.0° |
| N19 | C50 | N21 | H83 | 179.2° | 0.0° |
| N19 | C50 | N21 | H84 | 0.8° | 180.0° |
| H80 | N19 | C50 | N20 | 1.1° | 180.0° |
| H80 | N19 | C50 | N21 | 178.1° | 0.1° |
| C50 | N20 | H81 | H82 | 180.0° | 180.0° |
| N20 | C50 | N21 | H83 | 0.0° | 179.9° |
| N20 | C50 | N21 | H84 | 180.0° | 0.0° |
| N21 | C50 | N20 | H81 | 0.0° | 180.0° |
| N21 | C50 | N20 | H82 | 180.0° | 0.0° |
| C50 | N21 | H83 | H84 | 180.0° | 180.0° |
| C51 | N22 | H85 | C46 | 180.0° | 179.9° |
| N22 | C51 | C52 | C53 | 124.0° | 118.6° |
| N22 | C51 | C52 | H86 | 120.9° | 121.0° |
| N22 | C51 | C53 | H86 | 117.0° | 120.1° |
| N22 | C51 | C52 | O16 | 174.7° | 20.0° |
| N22 | C51 | C53 | S4 | 60.8° | 101.9° |
| N22 | C51 | C53 | H87 | 178.3° | 138.1° |
| N22 | C51 | C53 | H88 | 60.1° | 18.0° |
| N22 | C51 | C52 | N23 | 6.9° | 160.0° |
| H85 | N22 | C51 | C52 | 108.3° | 87.9° |
| H85 | N22 | C51 | C53 | 14.8° | 31.3° |
| H85 | N22 | C51 | H86 | 131.3° | 151.2° |
| C52 | C51 | C53 | H86 | 115.1° | 120.4° |
| C51 | C52 | O16 | N23 | 178.3° | 180.0° |
| C52 | C51 | C53 | S4 | 67.1° | 17.5° |
| C52 | C51 | C53 | H87 | 53.8° | 102.4° |
| C52 | C51 | C53 | H88 | 172.0° | 137.5° |
| C51 | C52 | N23 | C54 | 172.6° | 180.0° |
| C51 | C52 | N23 | H89 | 7.3° | 0.0° |
| C52 | C51 | N22 | C46 | 71.7° | 91.9° |
| C53 | C51 | C52 | O16 | 61.2° | 98.6° |
| C51 | C53 | S4 | H87 | 120.9° | 119.9° |
| C51 | C53 | S4 | H88 | 120.9° | 120.0° |
| C51 | C53 | H87 | H88 | 117.2° | 119.9° |
| C51 | C53 | S4 | S2 | 65.4° | 139.2° |
| C53 | C51 | N22 | C46 | 165.2° | 148.9° |
| C53 | C51 | C52 | N23 | 117.2° | 81.4° |
| H86 | C51 | C52 | O16 | 53.9° | 141.0° |
| H86 | C51 | C53 | S4 | 177.8° | 138.0° |
| H86 | C51 | C53 | H87 | 61.3° | 18.0° |
| H86 | C51 | C53 | H88 | 56.9° | 102.1° |
| H86 | C51 | N22 | C46 | 48.7° | 29.0° |
| H86 | C51 | C52 | N23 | 127.8° | 39.0° |
| O16 | C52 | N23 | C54 | 5.7° | 0.0° |
| O16 | C52 | N23 | H89 | 174.3° | 180.0° |
| S4 | C53 | H87 | H88 | 117.2° | 120.0° |
| H87 | C53 | S4 | S2 | 55.5° | 19.3° |
| H88 | C53 | S4 | S2 | 173.7° | 100.9° |
| C54 | N23 | H89 | C52 | 180.0° | 180.0° |
| N23 | C54 | C55 | C56 | 124.5° | 120.0° |
| N23 | C54 | C55 | H90 | 119.2° | 120.0° |
| N23 | C54 | C56 | H90 | 117.6° | 120.0° |
| N23 | C54 | C55 | O17 | 30.1° | 0.0° |
| N23 | C54 | C56 | C57 | 175.6° | 65.0° |
| N23 | C54 | C56 | H91 | 63.0° | 55.0° |
| N23 | C54 | C56 | H92 | 54.3° | 175.0° |
| N23 | C54 | C55 | N24 | 149.3° | 180.0° |
| H89 | N23 | C54 | C55 | 113.7° | 95.0° |
| H89 | N23 | C54 | C56 | 10.4° | 25.0° |
| H89 | N23 | C54 | H90 | 127.5° | 145.0° |
| C55 | C54 | C56 | H90 | 116.3° | 120.0° |
| C54 | C55 | O17 | N24 | 179.4° | 180.0° |
| C55 | C54 | C56 | C57 | 49.5° | 175.0° |
| C55 | C54 | C56 | H91 | 170.9° | 65.0° |
| C55 | C54 | C56 | H92 | 71.8° | 55.0° |
| C54 | C55 | N24 | H100 | 179.4° | 0.0° |
| C54 | C55 | N24 | H101 | 0.6° | 180.0° |
| C55 | C54 | N23 | C52 | 66.3° | 85.0° |
| C56 | C54 | C55 | O17 | 94.4° | 120.0° |
| C54 | C56 | C57 | H91 | 121.4° | 120.0° |
| C54 | C56 | C57 | H92 | 121.3° | 120.0° |
| C54 | C56 | H91 | H92 | 115.7° | 120.0° |
| C54 | C56 | C57 | C58 | 59.9° | 175.0° |
| C54 | C56 | C57 | C59 | 176.6° | 65.0° |
| C54 | C56 | C57 | H93 | 58.7° | 55.0° |
| C56 | C54 | N23 | C52 | 169.6° | 155.0° |
| C56 | C54 | C55 | N24 | 86.1° | 60.0° |
| H90 | C54 | C55 | O17 | 149.3° | 120.0° |
| H90 | C54 | C56 | C57 | 66.8° | 55.0° |
| H90 | C54 | C56 | H91 | 54.6° | 175.0° |
| H90 | C54 | C56 | H92 | 171.9° | 65.0° |
| H90 | C54 | N23 | C52 | 52.5° | 35.0° |
| H90 | C54 | C55 | N24 | 30.2° | 60.0° |
| O17 | C55 | N24 | H100 | 0.0° | 180.0° |
| O17 | C55 | N24 | H101 | 180.0° | 0.0° |
| C57 | C56 | H91 | H92 | 115.7° | 120.0° |
| C56 | C57 | C58 | C59 | 124.0° | 120.0° |
| C56 | C57 | C58 | H93 | 118.5° | 120.0° |
| C56 | C57 | C59 | H93 | 117.7° | 120.0° |
| C56 | C57 | C58 | H94 | 180.0° | 60.0° |
| C56 | C57 | C58 | H95 | 60.0° | 180.0° |
| C56 | C57 | C58 | H96 | 60.0° | 60.0° |
| C56 | C57 | C59 | H97 | 180.0° | 60.0° |
| C56 | C57 | C59 | H98 | 60.0° | 60.0° |
| C56 | C57 | C59 | H99 | 60.0° | 180.0° |
| H91 | C56 | C57 | C58 | 61.4° | 55.0° |
| H91 | C56 | C57 | C59 | 62.1° | 175.0° |
| H91 | C56 | C57 | H93 | 179.9° | 65.0° |
| H92 | C56 | C57 | C58 | 178.8° | 65.0° |
| H92 | C56 | C57 | C59 | 55.2° | 55.0° |
| H92 | C56 | C57 | H93 | 62.6° | 175.0° |
| C58 | C57 | C59 | H93 | 117.5° | 119.9° |
| C57 | C58 | H94 | H95 | 120.0° | 120.0° |
| C57 | C58 | H94 | H96 | 120.0° | 120.0° |
| C57 | C58 | H95 | H96 | 120.0° | 120.0° |
| C58 | C57 | C59 | H97 | 55.2° | 60.1° |
| C58 | C57 | C59 | H98 | 64.8° | 180.0° |
| C58 | C57 | C59 | H99 | 175.2° | 60.0° |
| C59 | C57 | C58 | H94 | 56.0° | 60.0° |
| C59 | C57 | C58 | H95 | 176.0° | 60.0° |
| C59 | C57 | C58 | H96 | 64.0° | 180.0° |
| C57 | C59 | H97 | H98 | 120.0° | 120.0° |
| C57 | C59 | H97 | H99 | 120.0° | 120.0° |
| C57 | C59 | H98 | H99 | 119.9° | 120.0° |
| H93 | C57 | C58 | H94 | 61.5° | 180.0° |
| H93 | C57 | C58 | H95 | 58.5° | 60.0° |
| H93 | C57 | C58 | H96 | 178.5° | 60.0° |
| H93 | C57 | C59 | H97 | 62.3° | 180.0° |
| H93 | C57 | C59 | H98 | 177.7° | 60.0° |
| H93 | C57 | C59 | H99 | 57.7° | 59.9° |
| H94 | C58 | H95 | H96 | 120.0° | 120.0° |
| H97 | C59 | H98 | H99 | 120.0° | 120.0° |
| H100 | N24 | H101 | C55 | 180.0° | 180.0° |
