PRD_000298
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.47Å | 0.00Å | |
| N1 | H1 | sing | 1.01Å | 0.00Å | |
| N1 | H2 | sing | 1.01Å | 0.00Å | |
| C1 | C2 | sing | 1.51Å | 0.00Å | |
| C1 | C3 | sing | 1.53Å | 0.00Å | |
| C1 | H3 | sing | 1.09Å | 0.00Å | |
| C2 | O1 | doub | 1.21Å | 0.00Å | |
| C3 | C4 | sing | 1.51Å | 0.00Å | |
| C3 | H4 | sing | 1.09Å | 0.00Å | |
| C3 | H5 | sing | 1.09Å | 0.00Å | |
| C4 | N2 | sing | 1.34Å | 0.00Å | Aromatic |
| C4 | C5 | doub | 1.35Å | 0.00Å | Aromatic |
| N2 | C6 | doub | 1.31Å | 0.00Å | Aromatic |
| N2 | H6 | sing | 0.97Å | 0.00Å | |
| C5 | N3 | sing | 1.37Å | 0.00Å | Aromatic |
| C5 | H7 | sing | 1.08Å | 0.00Å | |
| C6 | N3 | sing | 1.35Å | 0.00Å | Aromatic |
| C6 | H8 | sing | 1.08Å | 0.00Å | |
| N3 | H9 | sing | 0.97Å | 0.00Å | |
| N4 | C7 | sing | 1.47Å | 1.47Å | |
| N4 | C11 | sing | 1.47Å | 1.48Å | |
| C7 | C8 | sing | 1.51Å | 1.52Å | |
| C7 | C9 | sing | 1.54Å | 1.52Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | O2 | doub | 1.21Å | 1.25Å | |
| C9 | C10 | sing | 1.55Å | 1.49Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | C11 | sing | 1.55Å | 1.52Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| N5 | C12 | sing | 1.46Å | 1.48Å | |
| N5 | H17 | sing | 0.97Å | 1.00Å | |
| C12 | C13 | sing | 1.51Å | 1.52Å | |
| C12 | C14 | sing | 1.53Å | 1.53Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C13 | O3 | doub | 1.21Å | 1.25Å | |
| C14 | C15 | sing | 1.51Å | 1.50Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å | |
| C15 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | H21 | sing | 1.08Å | 1.08Å | |
| C17 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | H22 | sing | 1.08Å | 1.08Å | |
| C18 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | H23 | sing | 1.08Å | 1.08Å | |
| C19 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C19 | H24 | sing | 1.08Å | 1.08Å | |
| C20 | H25 | sing | 1.08Å | 1.08Å | |
| N6 | C21 | sing | 1.46Å | 1.48Å | |
| N6 | H26 | sing | 0.97Å | 1.00Å | |
| C21 | C22 | sing | 1.51Å | 1.53Å | |
| C21 | C23 | sing | 1.53Å | 1.55Å | |
| C21 | H27 | sing | 1.09Å | 1.10Å | |
| C22 | O4 | doub | 1.21Å | 1.25Å | |
| C23 | C24 | sing | 1.51Å | 1.49Å | |
| C23 | H28 | sing | 1.09Å | 1.10Å | |
| C23 | H29 | sing | 1.09Å | 1.10Å | |
| C24 | N7 | sing | 1.34Å | 1.38Å | Aromatic |
| C24 | C25 | doub | 1.35Å | 1.35Å | Aromatic |
| N7 | C26 | doub | 1.31Å | 1.34Å | Aromatic |
| N7 | H30 | sing | 0.97Å | 1.00Å | |
| C25 | N8 | sing | 1.37Å | 1.38Å | Aromatic |
| C25 | H31 | sing | 1.08Å | 1.08Å | |
| C26 | N8 | sing | 1.35Å | 1.32Å | Aromatic |
| C26 | H32 | sing | 1.08Å | 1.08Å | |
| N8 | H33 | sing | 0.97Å | 1.00Å | |
| N9 | C27 | sing | 1.47Å | 1.47Å | |
| N9 | H34 | sing | 0.97Å | 1.00Å | |
| C27 | C28 | sing | 1.53Å | 1.54Å | |
| C27 | C29 | sing | 1.53Å | 1.53Å | |
| C27 | H35 | sing | 1.09Å | 1.10Å | |
| C28 | H36 | sing | 1.09Å | 1.10Å | |
| C28 | H37 | sing | 1.09Å | 1.10Å | |
| C28 | N10 | sing | 1.47Å | 1.46Å | |
| C29 | C30 | sing | 1.51Å | 1.50Å | |
| C29 | H38 | sing | 1.09Å | 1.10Å | |
| C29 | H39 | sing | 1.09Å | 1.10Å | |
| C30 | C31 | doub | 1.38Å | 1.40Å | Aromatic |
| C30 | C32 | sing | 1.38Å | 1.40Å | Aromatic |
| C31 | C33 | sing | 1.38Å | 1.39Å | Aromatic |
| C31 | H40 | sing | 1.08Å | 1.08Å | |
| C32 | C34 | doub | 1.38Å | 1.40Å | Aromatic |
| C32 | H41 | sing | 1.08Å | 1.08Å | |
| C33 | C35 | doub | 1.38Å | 1.40Å | Aromatic |
| C33 | H42 | sing | 1.08Å | 1.08Å | |
| C34 | C35 | sing | 1.38Å | 1.40Å | Aromatic |
| C34 | H43 | sing | 1.08Å | 1.08Å | |
| C35 | H44 | sing | 1.08Å | 1.08Å | |
| N10 | C36 | sing | 1.47Å | 1.47Å | |
| N10 | H45 | sing | 1.01Å | 1.00Å | |
| C36 | C37 | sing | 1.51Å | 1.54Å | |
| C36 | C38 | sing | 1.53Å | 1.55Å | |
| C36 | H46 | sing | 1.09Å | 1.10Å | |
| C37 | O5 | doub | 1.21Å | 1.25Å | |
| C38 | C39 | sing | 1.51Å | 1.50Å | |
| C38 | H47 | sing | 1.09Å | 1.10Å | |
| C38 | H48 | sing | 1.09Å | 1.10Å | |
| C39 | C40 | doub | 1.38Å | 1.40Å | Aromatic |
| C39 | C41 | sing | 1.38Å | 1.38Å | Aromatic |
| C40 | C42 | sing | 1.38Å | 1.39Å | Aromatic |
| C40 | H49 | sing | 1.08Å | 1.08Å | |
| C41 | C43 | doub | 1.38Å | 1.40Å | Aromatic |
| C41 | H50 | sing | 1.08Å | 1.08Å | |
| C42 | C44 | doub | 1.38Å | 1.40Å | Aromatic |
| C42 | H51 | sing | 1.08Å | 1.08Å | |
| C43 | C44 | sing | 1.38Å | 1.40Å | Aromatic |
| C43 | H52 | sing | 1.08Å | 1.08Å | |
| C44 | H53 | sing | 1.08Å | 1.08Å | |
| N11 | C45 | sing | 1.47Å | 1.47Å | |
| N11 | H54 | sing | 0.97Å | 1.00Å | |
| C45 | C46 | sing | 1.51Å | 1.56Å | |
| C45 | C47 | sing | 1.53Å | 1.53Å | |
| C45 | H55 | sing | 1.09Å | 1.10Å | |
| C46 | O6 | doub | 1.21Å | 1.26Å | |
| C47 | C48 | sing | 1.53Å | 1.51Å | |
| C47 | C49 | sing | 1.53Å | 1.54Å | |
| C47 | H56 | sing | 1.09Å | 1.10Å | |
| C48 | H57 | sing | 1.09Å | 1.10Å | |
| C48 | H58 | sing | 1.09Å | 1.10Å | |
| C48 | H59 | sing | 1.09Å | 1.10Å | |
| C49 | H60 | sing | 1.09Å | 1.10Å | |
| C49 | H61 | sing | 1.09Å | 1.10Å | |
| C49 | H62 | sing | 1.09Å | 1.10Å | |
| N12 | C50 | sing | 1.47Å | 129.31Å | |
| N12 | H63 | sing | 0.97Å | 1.00Å | |
| C50 | C51 | sing | 1.51Å | 0.00Å | |
| C50 | C52 | sing | 1.53Å | 0.00Å | |
| C50 | H64 | sing | 1.09Å | 0.00Å | |
| C51 | O7 | doub | 1.21Å | 0.00Å | |
| C51 | O9 | sing | 1.34Å | 0.00Å | |
| C52 | C53 | sing | 1.51Å | 0.00Å | |
| C52 | H65 | sing | 1.09Å | 0.00Å | |
| C52 | H66 | sing | 1.09Å | 0.00Å | |
| C53 | C54 | doub | 1.38Å | 0.00Å | Aromatic |
| C53 | C55 | sing | 1.38Å | 0.00Å | Aromatic |
| C54 | C56 | sing | 1.38Å | 0.00Å | Aromatic |
| C54 | H67 | sing | 1.08Å | 0.00Å | |
| C55 | C57 | doub | 1.38Å | 0.00Å | Aromatic |
| C55 | H68 | sing | 1.08Å | 0.00Å | |
| C56 | C58 | doub | 1.39Å | 0.00Å | Aromatic |
| C56 | H69 | sing | 1.08Å | 0.00Å | |
| C57 | C58 | sing | 1.39Å | 0.00Å | Aromatic |
| C57 | H70 | sing | 1.08Å | 0.00Å | |
| C58 | O8 | sing | 1.36Å | 0.00Å | |
| O8 | H71 | sing | 0.97Å | 0.00Å | |
| O9 | H72 | sing | 0.97Å | 0.00Å | |
| C2 | N4 | sing | 1.35Å | 130.67Å | |
| C22 | N9 | sing | 1.35Å | 1.32Å | |
| C37 | N11 | sing | 1.35Å | 1.32Å | |
| C8 | N5 | sing | 1.35Å | 1.32Å | |
| C13 | N6 | sing | 1.35Å | 1.31Å | |
| C46 | N12 | sing | 1.35Å | 1.31Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | H1 | 90.0° | 111.0° |
| C1 | N1 | H2 | 90.0° | 111.0° |
| N1 | C1 | C2 | 90.0° | 109.5° |
| N1 | C1 | C3 | 90.0° | 109.5° |
| N1 | C1 | H3 | 90.0° | 109.5° |
| H1 | N1 | H2 | 90.0° | 111.0° |
| C2 | C1 | C3 | 90.0° | 109.5° |
| C2 | C1 | H3 | 90.0° | 109.5° |
| C1 | C2 | O1 | 90.0° | 120.0° |
| C1 | C2 | N4 | 90.0° | 120.0° |
| C3 | C1 | H3 | 90.0° | 109.5° |
| C1 | C3 | C4 | 90.0° | 109.4° |
| C1 | C3 | H4 | 90.0° | 109.4° |
| C1 | C3 | H5 | 90.0° | 109.5° |
| O1 | C2 | N4 | 90.0° | 120.1° |
| C4 | C3 | H4 | 90.0° | 109.5° |
| C4 | C3 | H5 | 90.0° | 109.5° |
| C3 | C4 | N2 | 90.0° | 125.9° |
| C3 | C4 | C5 | 90.0° | 126.0° |
| H4 | C3 | H5 | 90.0° | 109.5° |
| N2 | C4 | C5 | 90.0° | 108.0° |
| C4 | N2 | C6 | 90.0° | 109.2° |
| C4 | N2 | H6 | 90.0° | 125.4° |
| C4 | C5 | N3 | 90.0° | 106.8° |
| C4 | C5 | H7 | 90.0° | 126.6° |
| C6 | N2 | H6 | 90.0° | 125.4° |
| N2 | C6 | N3 | 90.0° | 108.7° |
| N2 | C6 | H8 | 90.0° | 125.6° |
| N3 | C5 | H7 | 90.0° | 126.6° |
| C5 | N3 | C6 | 90.0° | 107.2° |
| C5 | N3 | H9 | 90.0° | 126.4° |
| N3 | C6 | H8 | 90.0° | 125.7° |
| C6 | N3 | H9 | 90.0° | 126.4° |
| C7 | N4 | C11 | 111.8° | 108.7° |
| N4 | C7 | C8 | 110.1° | 109.9° |
| N4 | C7 | C9 | 105.1° | 107.3° |
| N4 | C7 | H10 | 109.8° | 109.9° |
| C7 | N4 | C2 | 44.2° | 125.6° |
| N4 | C11 | C10 | 105.4° | 104.7° |
| N4 | C11 | H15 | 110.4° | 110.3° |
| N4 | C11 | H16 | 110.5° | 110.4° |
| C11 | N4 | C2 | 78.0° | 125.7° |
| C8 | C7 | C9 | 113.5° | 109.9° |
| C8 | C7 | H10 | 109.1° | 109.9° |
| C7 | C8 | O2 | 121.4° | 120.0° |
| C7 | C8 | N5 | 115.9° | 120.0° |
| C9 | C7 | H10 | 109.2° | 110.0° |
| C7 | C9 | C10 | 108.3° | 102.9° |
| C7 | C9 | H11 | 109.7° | 110.7° |
| C7 | C9 | H12 | 109.8° | 110.7° |
| O2 | C8 | N5 | 122.7° | 120.0° |
| C10 | C9 | H11 | 109.8° | 110.8° |
| C10 | C9 | H12 | 109.7° | 110.7° |
| C9 | C10 | C11 | 108.2° | 101.5° |
| C9 | C10 | H13 | 109.8° | 111.0° |
| C9 | C10 | H14 | 109.8° | 111.1° |
| H11 | C9 | H12 | 109.5° | 110.8° |
| C11 | C10 | H13 | 109.8° | 111.1° |
| C11 | C10 | H14 | 109.8° | 110.9° |
| C10 | C11 | H15 | 110.5° | 110.5° |
| C10 | C11 | H16 | 110.5° | 110.4° |
| H13 | C10 | H14 | 109.5° | 110.9° |
| H15 | C11 | H16 | 109.5° | 110.4° |
| C12 | N5 | H17 | 119.1° | 120.0° |
| N5 | C12 | C13 | 108.7° | 109.5° |
| N5 | C12 | C14 | 109.6° | 109.5° |
| N5 | C12 | H18 | 109.3° | 109.4° |
| C12 | N5 | C8 | 121.8° | 120.0° |
| H17 | N5 | C8 | 119.1° | 120.0° |
| C13 | C12 | C14 | 111.9° | 109.5° |
| C13 | C12 | H18 | 108.7° | 109.4° |
| C12 | C13 | O3 | 115.8° | 120.0° |
| C12 | C13 | N6 | 115.4° | 120.0° |
| C14 | C12 | H18 | 108.6° | 109.5° |
| C12 | C14 | C15 | 114.7° | 109.5° |
| C12 | C14 | H19 | 108.2° | 109.5° |
| C12 | C14 | H20 | 108.1° | 109.5° |
| O3 | C13 | N6 | 128.8° | 120.0° |
| C15 | C14 | H19 | 108.1° | 109.5° |
| C15 | C14 | H20 | 108.2° | 109.5° |
| C14 | C15 | C16 | 121.4° | 120.0° |
| C14 | C15 | C17 | 119.7° | 120.0° |
| H19 | C14 | H20 | 109.4° | 109.5° |
| C16 | C15 | C17 | 118.9° | 120.0° |
| C15 | C16 | C18 | 120.9° | 120.0° |
| C15 | C16 | H21 | 119.6° | 120.1° |
| C15 | C17 | C19 | 120.8° | 120.0° |
| C15 | C17 | H22 | 119.6° | 120.0° |
| C18 | C16 | H21 | 119.5° | 119.9° |
| C16 | C18 | C20 | 119.8° | 120.0° |
| C16 | C18 | H23 | 120.1° | 120.0° |
| C19 | C17 | H22 | 119.6° | 120.0° |
| C17 | C19 | C20 | 119.6° | 120.0° |
| C17 | C19 | H24 | 120.2° | 120.0° |
| C20 | C18 | H23 | 120.1° | 120.0° |
| C18 | C20 | C19 | 120.0° | 120.0° |
| C18 | C20 | H25 | 120.0° | 120.0° |
| C20 | C19 | H24 | 120.2° | 120.0° |
| C19 | C20 | H25 | 120.0° | 120.0° |
| C21 | N6 | H26 | 119.5° | 120.0° |
| N6 | C21 | C22 | 110.9° | 109.5° |
| N6 | C21 | C23 | 113.9° | 109.5° |
| N6 | C21 | H27 | 108.7° | 109.5° |
| C21 | N6 | C13 | 121.1° | 120.0° |
| H26 | N6 | C13 | 119.5° | 120.0° |
| C22 | C21 | C23 | 107.3° | 109.5° |
| C22 | C21 | H27 | 108.1° | 109.5° |
| C21 | C22 | O4 | 121.8° | 120.0° |
| C21 | C22 | N9 | 114.9° | 120.0° |
| C23 | C21 | H27 | 107.8° | 109.4° |
| C21 | C23 | C24 | 115.4° | 109.5° |
| C21 | C23 | H28 | 108.0° | 109.4° |
| C21 | C23 | H29 | 108.0° | 109.5° |
| O4 | C22 | N9 | 123.3° | 120.0° |
| C24 | C23 | H28 | 108.0° | 109.5° |
| C24 | C23 | H29 | 108.0° | 109.4° |
| C23 | C24 | N7 | 124.8° | 126.0° |
| C23 | C24 | C25 | 128.1° | 126.0° |
| H28 | C23 | H29 | 109.5° | 109.5° |
| N7 | C24 | C25 | 107.0° | 108.0° |
| C24 | N7 | C26 | 108.0° | 109.3° |
| C24 | N7 | H30 | 126.0° | 125.3° |
| C24 | C25 | N8 | 107.2° | 106.8° |
| C24 | C25 | H31 | 126.4° | 126.6° |
| C26 | N7 | H30 | 126.0° | 125.4° |
| N7 | C26 | N8 | 109.3° | 108.7° |
| N7 | C26 | H32 | 125.4° | 125.6° |
| N8 | C25 | H31 | 126.4° | 126.6° |
| C25 | N8 | C26 | 108.5° | 107.3° |
| C25 | N8 | H33 | 125.7° | 126.4° |
| N8 | C26 | H32 | 125.3° | 125.7° |
| C26 | N8 | H33 | 125.8° | 126.3° |
| C27 | N9 | H34 | 118.7° | 120.0° |
| N9 | C27 | C28 | 112.4° | 109.5° |
| N9 | C27 | C29 | 109.6° | 109.5° |
| N9 | C27 | H35 | 108.7° | 109.5° |
| C27 | N9 | C22 | 122.6° | 120.0° |
| H34 | N9 | C22 | 118.7° | 120.0° |
| C28 | C27 | C29 | 110.0° | 109.5° |
| C28 | C27 | H35 | 107.9° | 109.5° |
| C27 | C28 | H36 | 109.3° | 109.5° |
| C27 | C28 | H37 | 109.3° | 109.5° |
| C27 | C28 | N10 | 110.1° | 109.5° |
| C29 | C27 | H35 | 108.0° | 109.5° |
| C27 | C29 | C30 | 118.5° | 109.5° |
| C27 | C29 | H38 | 107.2° | 109.5° |
| C27 | C29 | H39 | 107.2° | 109.5° |
| H36 | C28 | H37 | 109.5° | 109.5° |
| H36 | C28 | N10 | 109.3° | 109.5° |
| H37 | C28 | N10 | 109.3° | 109.4° |
| C28 | N10 | C36 | 114.0° | 111.0° |
| C28 | N10 | H45 | 108.3° | 111.0° |
| C30 | C29 | H38 | 107.2° | 109.4° |
| C30 | C29 | H39 | 107.2° | 109.4° |
| C29 | C30 | C31 | 121.5° | 120.0° |
| C29 | C30 | C32 | 118.5° | 120.0° |
| H38 | C29 | H39 | 109.5° | 109.5° |
| C31 | C30 | C32 | 120.0° | 120.0° |
| C30 | C31 | C33 | 121.0° | 120.0° |
| C30 | C31 | H40 | 119.5° | 120.0° |
| C30 | C32 | C34 | 120.2° | 120.0° |
| C30 | C32 | H41 | 119.9° | 120.0° |
| C33 | C31 | H40 | 119.5° | 120.0° |
| C31 | C33 | C35 | 117.9° | 120.0° |
| C31 | C33 | H42 | 121.0° | 120.0° |
| C34 | C32 | H41 | 119.9° | 120.0° |
| C32 | C34 | C35 | 118.1° | 120.1° |
| C32 | C34 | H43 | 120.9° | 120.0° |
| C35 | C33 | H42 | 121.0° | 120.0° |
| C33 | C35 | C34 | 122.8° | 120.0° |
| C33 | C35 | H44 | 118.6° | 120.0° |
| C35 | C34 | H43 | 121.0° | 120.0° |
| C34 | C35 | H44 | 118.6° | 120.0° |
| C36 | N10 | H45 | 108.3° | 111.0° |
| N10 | C36 | C37 | 110.5° | 109.4° |
| N10 | C36 | C38 | 110.5° | 109.5° |
| N10 | C36 | H46 | 108.2° | 109.4° |
| C37 | C36 | C38 | 112.8° | 109.5° |
| C37 | C36 | H46 | 107.3° | 109.5° |
| C36 | C37 | O5 | 120.7° | 120.0° |
| C36 | C37 | N11 | 113.8° | 120.0° |
| C38 | C36 | H46 | 107.2° | 109.5° |
| C36 | C38 | C39 | 111.7° | 109.4° |
| C36 | C38 | H47 | 108.9° | 109.4° |
| C36 | C38 | H48 | 108.9° | 109.5° |
| O5 | C37 | N11 | 125.6° | 120.0° |
| C39 | C38 | H47 | 108.9° | 109.5° |
| C39 | C38 | H48 | 108.9° | 109.5° |
| C38 | C39 | C40 | 119.5° | 120.0° |
| C38 | C39 | C41 | 121.5° | 120.0° |
| H47 | C38 | H48 | 109.4° | 109.5° |
| C40 | C39 | C41 | 118.9° | 120.0° |
| C39 | C40 | C42 | 120.7° | 120.0° |
| C39 | C40 | H49 | 119.7° | 120.0° |
| C39 | C41 | C43 | 122.1° | 120.0° |
| C39 | C41 | H50 | 118.9° | 120.0° |
| C42 | C40 | H49 | 119.6° | 120.0° |
| C40 | C42 | C44 | 119.3° | 120.0° |
| C40 | C42 | H51 | 120.4° | 120.0° |
| C43 | C41 | H50 | 118.9° | 120.0° |
| C41 | C43 | C44 | 117.6° | 120.0° |
| C41 | C43 | H52 | 121.2° | 120.0° |
| C44 | C42 | H51 | 120.3° | 119.9° |
| C42 | C44 | C43 | 121.3° | 120.0° |
| C42 | C44 | H53 | 119.3° | 120.0° |
| C44 | C43 | H52 | 121.2° | 120.0° |
| C43 | C44 | H53 | 119.3° | 120.0° |
| C45 | N11 | H54 | 118.7° | 119.9° |
| N11 | C45 | C46 | 104.3° | 109.5° |
| N11 | C45 | C47 | 115.9° | 109.5° |
| N11 | C45 | H55 | 108.4° | 109.5° |
| C45 | N11 | C37 | 122.6° | 120.0° |
| H54 | N11 | C37 | 118.7° | 120.0° |
| C46 | C45 | C47 | 112.8° | 109.5° |
| C46 | C45 | H55 | 107.4° | 109.5° |
| C45 | C46 | O6 | 118.8° | 120.0° |
| C45 | C46 | N12 | 117.4° | 120.0° |
| C47 | C45 | H55 | 107.6° | 109.4° |
| C45 | C47 | C48 | 114.2° | 109.5° |
| C45 | C47 | C49 | 111.6° | 109.5° |
| C45 | C47 | H56 | 107.2° | 109.5° |
| O6 | C46 | N12 | 121.0° | 120.0° |
| C48 | C47 | C49 | 108.9° | 109.5° |
| C48 | C47 | H56 | 107.5° | 109.5° |
| C47 | C48 | H57 | 109.5° | 109.4° |
| C47 | C48 | H58 | 109.4° | 109.4° |
| C47 | C48 | H59 | 109.4° | 109.5° |
| C49 | C47 | H56 | 107.2° | 109.4° |
| C47 | C49 | H60 | 109.5° | 109.5° |
| C47 | C49 | H61 | 109.5° | 109.4° |
| C47 | C49 | H62 | 109.5° | 109.4° |
| H57 | C48 | H58 | 109.5° | 109.5° |
| H57 | C48 | H59 | 109.5° | 109.5° |
| H58 | C48 | H59 | 109.5° | 109.5° |
| H60 | C49 | H61 | 109.5° | 109.5° |
| H60 | C49 | H62 | 109.5° | 109.6° |
| H61 | C49 | H62 | 109.5° | 109.5° |
| C50 | N12 | H63 | 155.7° | 120.0° |
| N12 | C50 | C51 | 90.0° | 109.5° |
| N12 | C50 | C52 | 90.0° | 109.5° |
| N12 | C50 | H64 | 90.0° | 109.5° |
| C50 | N12 | C46 | 48.5° | 120.0° |
| H63 | N12 | C46 | 155.7° | 120.0° |
| C51 | C50 | C52 | 90.0° | 109.5° |
| C51 | C50 | H64 | 90.0° | 109.4° |
| C50 | C51 | O7 | 90.0° | 120.0° |
| C50 | C51 | O9 | 90.0° | 120.0° |
| C52 | C50 | H64 | 90.0° | 109.5° |
| C50 | C52 | C53 | 90.0° | 109.5° |
| C50 | C52 | H65 | 90.0° | 109.5° |
| C50 | C52 | H66 | 90.0° | 109.5° |
| O7 | C51 | O9 | 90.0° | 120.0° |
| C51 | O9 | H72 | 90.0° | 117.0° |
| C53 | C52 | H65 | 90.0° | 109.5° |
| C53 | C52 | H66 | 90.0° | 109.5° |
| C52 | C53 | C54 | 90.0° | 120.0° |
| C52 | C53 | C55 | 90.0° | 119.9° |
| H65 | C52 | H66 | 90.0° | 109.4° |
| C54 | C53 | C55 | 90.0° | 120.1° |
| C53 | C54 | C56 | 90.0° | 120.1° |
| C53 | C54 | H67 | 90.0° | 120.0° |
| C53 | C55 | C57 | 90.0° | 120.1° |
| C53 | C55 | H68 | 90.0° | 119.9° |
| C56 | C54 | H67 | 90.0° | 119.9° |
| C54 | C56 | C58 | 90.0° | 119.9° |
| C54 | C56 | H69 | 90.0° | 120.0° |
| C57 | C55 | H68 | 90.0° | 120.0° |
| C55 | C57 | C58 | 90.0° | 120.0° |
| C55 | C57 | H70 | 90.0° | 120.0° |
| C58 | C56 | H69 | 90.0° | 120.0° |
| C56 | C58 | C57 | 90.0° | 119.9° |
| C56 | C58 | O8 | 90.0° | 120.1° |
| C58 | C57 | H70 | 90.0° | 120.0° |
| C57 | C58 | O8 | 90.0° | 120.1° |
| C58 | O8 | H71 | 90.0° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | H1 | H2 | 90.0° | 124.0° |
| N1 | C1 | C2 | C3 | 90.0° | 120.0° |
| N1 | C1 | C2 | H3 | 90.0° | 120.0° |
| N1 | C1 | C3 | H3 | 90.0° | 120.0° |
| N1 | C1 | C2 | O1 | 90.0° | 20.0° |
| N1 | C1 | C3 | C4 | 90.0° | 65.0° |
| N1 | C1 | C3 | H4 | 90.0° | 175.0° |
| N1 | C1 | C3 | H5 | 90.0° | 55.0° |
| N1 | C1 | C2 | N4 | 90.0° | 160.0° |
| H1 | N1 | C1 | C2 | 90.0° | 60.0° |
| H1 | N1 | C1 | C3 | 90.0° | 60.0° |
| H1 | N1 | C1 | H3 | 90.0° | 180.0° |
| H2 | N1 | C1 | C2 | 90.0° | 64.0° |
| H2 | N1 | C1 | C3 | 90.0° | 176.1° |
| H2 | N1 | C1 | H3 | 90.0° | 56.1° |
| C2 | C1 | C3 | H3 | 90.0° | 120.0° |
| C1 | C2 | O1 | N4 | 90.0° | 179.9° |
| C2 | C1 | C3 | C4 | 90.0° | 175.0° |
| C2 | C1 | C3 | H4 | 90.0° | 55.0° |
| C2 | C1 | C3 | H5 | 90.0° | 65.0° |
| C1 | C2 | N4 | C7 | 90.0° | 175.7° |
| C1 | C2 | N4 | C11 | 90.0° | 4.6° |
| C3 | C1 | C2 | O1 | 90.0° | 100.0° |
| C1 | C3 | C4 | H4 | 90.0° | 120.0° |
| C1 | C3 | C4 | H5 | 90.0° | 120.0° |
| C1 | C3 | H4 | H5 | 90.0° | 120.0° |
| C1 | C3 | C4 | N2 | 90.0° | 95.1° |
| C1 | C3 | C4 | C5 | 90.0° | 85.3° |
| C3 | C1 | C2 | N4 | 90.0° | 80.0° |
| H3 | C1 | C2 | O1 | 90.0° | 140.0° |
| H3 | C1 | C3 | C4 | 90.0° | 55.0° |
| H3 | C1 | C3 | H4 | 90.0° | 65.0° |
| H3 | C1 | C3 | H5 | 90.0° | 175.0° |
| H3 | C1 | C2 | N4 | 90.0° | 40.0° |
| O1 | C2 | N4 | C7 | 90.0° | 4.2° |
| O1 | C2 | N4 | C11 | 90.0° | 175.4° |
| C4 | C3 | H4 | H5 | 90.0° | 120.0° |
| C3 | C4 | N2 | C5 | 90.0° | 179.7° |
| C3 | C4 | N2 | C6 | 90.0° | 180.0° |
| C3 | C4 | N2 | H6 | 90.0° | 0.2° |
| C3 | C4 | C5 | N3 | 90.0° | 179.9° |
| C3 | C4 | C5 | H7 | 90.0° | 0.1° |
| H4 | C3 | C4 | N2 | 90.0° | 24.9° |
| H4 | C3 | C4 | C5 | 90.0° | 154.7° |
| H5 | C3 | C4 | N2 | 90.0° | 145.0° |
| H5 | C3 | C4 | C5 | 90.0° | 34.6° |
| C4 | N2 | C6 | H6 | 90.0° | 179.9° |
| N2 | C4 | C5 | N3 | 90.0° | 0.3° |
| N2 | C4 | C5 | H7 | 90.0° | 179.7° |
| C4 | N2 | C6 | N3 | 90.0° | 0.2° |
| C4 | N2 | C6 | H8 | 90.0° | 180.0° |
| C5 | C4 | N2 | C6 | 90.0° | 0.3° |
| C5 | C4 | N2 | H6 | 90.0° | 179.8° |
| C4 | C5 | N3 | H7 | 90.0° | 180.0° |
| C4 | C5 | N3 | C6 | 90.0° | 0.1° |
| C4 | C5 | N3 | H9 | 90.0° | 180.0° |
| N2 | C6 | N3 | C5 | 90.0° | 0.0° |
| N2 | C6 | N3 | H8 | 90.0° | 179.8° |
| N2 | C6 | N3 | H9 | 90.0° | 179.8° |
| H6 | N2 | C6 | N3 | 90.0° | 179.9° |
| H6 | N2 | C6 | H8 | 90.0° | 0.1° |
| C5 | N3 | C6 | H9 | 90.0° | 179.9° |
| C5 | N3 | C6 | H8 | 90.0° | 179.8° |
| H7 | C5 | N3 | C6 | 90.0° | 179.8° |
| H7 | C5 | N3 | H9 | 90.0° | 0.0° |
| H8 | C6 | N3 | H9 | 90.0° | 0.0° |
| C7 | N4 | C11 | C2 | 29.0° | 179.7° |
| N4 | C7 | C8 | C9 | 117.4° | 117.8° |
| N4 | C7 | C8 | H10 | 120.6° | 121.0° |
| N4 | C7 | C9 | H10 | 117.7° | 119.4° |
| N4 | C7 | C8 | O2 | 17.9° | 5.6° |
| N4 | C7 | C9 | C10 | 10.4° | 22.2° |
| N4 | C7 | C9 | H11 | 130.2° | 140.6° |
| N4 | C7 | C9 | H12 | 109.4° | 96.2° |
| C7 | N4 | C11 | C10 | 7.0° | 24.4° |
| C7 | N4 | C11 | H15 | 126.4° | 94.5° |
| C7 | N4 | C11 | H16 | 112.3° | 143.2° |
| N4 | C7 | C8 | N5 | 162.9° | 174.4° |
| C11 | N4 | C7 | C8 | 111.7° | 120.7° |
| C11 | N4 | C7 | C9 | 10.8° | 1.3° |
| C11 | N4 | C7 | H10 | 128.2° | 118.3° |
| N4 | C11 | C10 | C9 | 0.2° | 37.3° |
| N4 | C11 | C10 | H15 | 119.3° | 118.8° |
| N4 | C11 | C10 | H16 | 119.4° | 118.7° |
| N4 | C11 | C10 | H13 | 120.0° | 80.8° |
| N4 | C11 | C10 | H14 | 119.6° | 155.3° |
| N4 | C11 | H15 | H16 | 121.9° | 122.3° |
| C8 | C7 | C9 | H10 | 122.0° | 121.1° |
| C7 | C8 | O2 | N5 | 179.1° | 180.0° |
| C8 | C7 | C9 | C10 | 109.9° | 97.2° |
| C8 | C7 | C9 | H11 | 9.9° | 21.2° |
| C8 | C7 | C9 | H12 | 130.3° | 144.4° |
| C7 | C8 | N5 | C12 | 179.0° | 175.2° |
| C7 | C8 | N5 | H17 | 1.1° | 4.8° |
| C8 | C7 | N4 | C2 | 154.5° | 59.6° |
| C9 | C7 | C8 | O2 | 99.5° | 112.2° |
| C7 | C9 | C10 | H11 | 119.8° | 118.4° |
| C7 | C9 | C10 | H12 | 119.8° | 118.4° |
| C7 | C9 | H11 | H12 | 120.6° | 123.2° |
| C7 | C9 | C10 | C11 | 6.4° | 35.7° |
| C7 | C9 | C10 | H13 | 113.4° | 82.5° |
| C7 | C9 | C10 | H14 | 126.2° | 153.6° |
| C9 | C7 | N4 | C2 | 32.0° | 179.0° |
| C9 | C7 | C8 | N5 | 79.7° | 67.8° |
| H10 | C7 | C8 | O2 | 138.5° | 126.6° |
| H10 | C7 | C9 | C10 | 128.1° | 141.6° |
| H10 | C7 | C9 | H11 | 112.1° | 99.9° |
| H10 | C7 | C9 | H12 | 8.3° | 23.3° |
| H10 | C7 | N4 | C2 | 85.3° | 61.5° |
| H10 | C7 | C8 | N5 | 42.3° | 53.4° |
| O2 | C8 | N5 | C12 | 0.2° | 4.8° |
| O2 | C8 | N5 | H17 | 179.7° | 175.3° |
| C10 | C9 | H11 | H12 | 120.5° | 123.3° |
| C9 | C10 | C11 | H13 | 119.8° | 118.1° |
| C9 | C10 | C11 | H14 | 119.8° | 118.1° |
| C9 | C10 | H13 | H14 | 120.6° | 123.9° |
| C9 | C10 | C11 | H15 | 119.5° | 81.5° |
| C9 | C10 | C11 | H16 | 119.2° | 156.0° |
| H11 | C9 | C10 | C11 | 126.2° | 154.0° |
| H11 | C9 | C10 | H13 | 6.4° | 35.8° |
| H11 | C9 | C10 | H14 | 114.0° | 88.0° |
| H12 | C9 | C10 | C11 | 113.4° | 82.7° |
| H12 | C9 | C10 | H13 | 126.8° | 159.1° |
| H12 | C9 | C10 | H14 | 6.4° | 35.3° |
| C11 | C10 | H13 | H14 | 120.6° | 123.9° |
| C10 | C11 | H15 | H16 | 121.9° | 122.4° |
| C10 | C11 | N4 | C2 | 22.0° | 155.9° |
| H13 | C10 | C11 | H15 | 120.7° | 160.4° |
| H13 | C10 | C11 | H16 | 0.6° | 37.9° |
| H14 | C10 | C11 | H15 | 0.3° | 36.5° |
| H14 | C10 | C11 | H16 | 121.0° | 85.9° |
| H15 | C11 | N4 | C2 | 97.4° | 85.2° |
| H16 | C11 | N4 | C2 | 141.4° | 37.1° |
| C12 | N5 | H17 | C8 | 180.0° | 180.0° |
| N5 | C12 | C13 | C14 | 121.2° | 120.1° |
| N5 | C12 | C13 | H18 | 118.8° | 119.9° |
| N5 | C12 | C14 | H18 | 119.3° | 120.0° |
| N5 | C12 | C13 | O3 | 23.1° | 0.1° |
| N5 | C12 | C14 | C15 | 66.4° | 66.3° |
| N5 | C12 | C14 | H19 | 54.4° | 53.7° |
| N5 | C12 | C14 | H20 | 172.8° | 173.7° |
| N5 | C12 | C13 | N6 | 158.1° | 180.0° |
| H17 | N5 | C12 | C13 | 65.9° | 44.1° |
| H17 | N5 | C12 | C14 | 56.7° | 76.0° |
| H17 | N5 | C12 | H18 | 175.6° | 164.0° |
| C13 | C12 | C14 | H18 | 120.0° | 120.0° |
| C12 | C13 | O3 | N6 | 178.6° | 179.9° |
| C13 | C12 | C14 | C15 | 172.9° | 173.6° |
| C13 | C12 | C14 | H19 | 66.3° | 66.4° |
| C13 | C12 | C14 | H20 | 52.1° | 53.6° |
| C12 | C13 | N6 | C21 | 179.9° | 180.0° |
| C12 | C13 | N6 | H26 | 0.1° | 0.1° |
| C13 | C12 | N5 | C8 | 114.2° | 135.9° |
| C14 | C12 | C13 | O3 | 98.1° | 120.0° |
| C12 | C14 | C15 | H19 | 120.8° | 120.0° |
| C12 | C14 | C15 | H20 | 120.8° | 120.0° |
| C12 | C14 | H19 | H20 | 117.6° | 120.0° |
| C12 | C14 | C15 | C16 | 41.5° | 94.4° |
| C12 | C14 | C15 | C17 | 140.0° | 85.9° |
| C14 | C12 | N5 | C8 | 123.2° | 104.0° |
| C14 | C12 | C13 | N6 | 80.7° | 59.9° |
| H18 | C12 | C13 | O3 | 142.0° | 120.0° |
| H18 | C12 | C14 | C15 | 52.9° | 53.6° |
| H18 | C12 | C14 | H19 | 173.7° | 173.6° |
| H18 | C12 | C14 | H20 | 67.9° | 66.4° |
| H18 | C12 | N5 | C8 | 4.4° | 16.0° |
| H18 | C12 | C13 | N6 | 39.2° | 60.1° |
| O3 | C13 | N6 | C21 | 1.3° | 0.1° |
| O3 | C13 | N6 | H26 | 178.7° | 180.0° |
| C15 | C14 | H19 | H20 | 117.6° | 120.0° |
| C14 | C15 | C16 | C17 | 178.5° | 179.7° |
| C14 | C15 | C16 | C18 | 179.9° | 180.0° |
| C14 | C15 | C16 | H21 | 0.1° | 0.0° |
| C14 | C15 | C17 | C19 | 179.0° | 180.0° |
| C14 | C15 | C17 | H22 | 1.0° | 0.0° |
| H19 | C14 | C15 | C16 | 162.3° | 25.6° |
| H19 | C14 | C15 | C17 | 19.2° | 154.1° |
| H20 | C14 | C15 | C16 | 79.3° | 145.7° |
| H20 | C14 | C15 | C17 | 99.2° | 34.1° |
| C15 | C16 | C18 | H21 | 180.0° | 180.0° |
| C16 | C15 | C17 | C19 | 0.5° | 0.3° |
| C16 | C15 | C17 | H22 | 179.5° | 179.7° |
| C15 | C16 | C18 | C20 | 1.3° | 0.0° |
| C15 | C16 | C18 | H23 | 178.7° | 180.0° |
| C17 | C15 | C16 | C18 | 1.4° | 0.3° |
| C17 | C15 | C16 | H21 | 178.6° | 179.7° |
| C15 | C17 | C19 | H22 | 180.0° | 180.0° |
| C15 | C17 | C19 | C20 | 0.5° | 0.1° |
| C15 | C17 | C19 | H24 | 179.5° | 180.0° |
| C16 | C18 | C20 | H23 | 180.0° | 180.0° |
| C16 | C18 | C20 | C19 | 0.3° | 0.2° |
| C16 | C18 | C20 | H25 | 179.7° | 180.0° |
| H21 | C16 | C18 | C20 | 178.7° | 180.0° |
| H21 | C16 | C18 | H23 | 1.3° | 0.0° |
| C17 | C19 | C20 | C18 | 0.5° | 0.2° |
| C17 | C19 | C20 | H24 | 180.0° | 179.9° |
| C17 | C19 | C20 | H25 | 179.5° | 180.0° |
| H22 | C17 | C19 | C20 | 179.5° | 179.9° |
| H22 | C17 | C19 | H24 | 0.5° | 0.1° |
| C18 | C20 | C19 | H25 | 180.0° | 179.8° |
| C18 | C20 | C19 | H24 | 179.4° | 179.7° |
| H23 | C18 | C20 | C19 | 179.7° | 179.8° |
| H23 | C18 | C20 | H25 | 0.3° | 0.0° |
| H24 | C19 | C20 | H25 | 0.5° | 0.1° |
| C21 | N6 | H26 | C13 | 180.0° | 180.0° |
| N6 | C21 | C22 | C23 | 125.0° | 120.0° |
| N6 | C21 | C22 | H27 | 119.0° | 120.0° |
| N6 | C21 | C23 | H27 | 120.7° | 120.0° |
| N6 | C21 | C22 | O4 | 114.6° | 0.0° |
| N6 | C21 | C23 | C24 | 49.0° | 65.0° |
| N6 | C21 | C23 | H28 | 71.8° | 55.0° |
| N6 | C21 | C23 | H29 | 169.9° | 175.0° |
| N6 | C21 | C22 | N9 | 65.5° | 180.0° |
| H26 | N6 | C21 | C22 | 40.1° | 25.0° |
| H26 | N6 | C21 | C23 | 81.1° | 95.0° |
| H26 | N6 | C21 | H27 | 158.8° | 145.0° |
| C22 | C21 | C23 | H27 | 116.2° | 120.0° |
| C21 | C22 | O4 | N9 | 179.8° | 179.9° |
| C22 | C21 | C23 | C24 | 172.2° | 175.0° |
| C22 | C21 | C23 | H28 | 51.4° | 65.0° |
| C22 | C21 | C23 | H29 | 66.9° | 55.0° |
| C21 | C22 | N9 | C27 | 179.4° | 180.0° |
| C21 | C22 | N9 | H34 | 0.6° | 0.0° |
| C22 | C21 | N6 | C13 | 139.9° | 155.0° |
| C23 | C21 | C22 | O4 | 10.3° | 120.0° |
| C21 | C23 | C24 | H28 | 120.9° | 120.0° |
| C21 | C23 | C24 | H29 | 120.9° | 120.0° |
| C21 | C23 | H28 | H29 | 117.3° | 120.0° |
| C21 | C23 | C24 | N7 | 64.2° | 95.0° |
| C21 | C23 | C24 | C25 | 117.1° | 85.3° |
| C23 | C21 | C22 | N9 | 169.5° | 60.0° |
| C23 | C21 | N6 | C13 | 98.9° | 85.0° |
| H27 | C21 | C22 | O4 | 126.3° | 120.0° |
| H27 | C21 | C23 | C24 | 71.6° | 55.0° |
| H27 | C21 | C23 | H28 | 167.5° | 175.0° |
| H27 | C21 | C23 | H29 | 49.3° | 65.0° |
| H27 | C21 | C22 | N9 | 53.5° | 60.0° |
| H27 | C21 | N6 | C13 | 21.2° | 35.0° |
| O4 | C22 | N9 | C27 | 0.7° | 0.1° |
| O4 | C22 | N9 | H34 | 179.3° | 180.0° |
| C24 | C23 | H28 | H29 | 117.3° | 120.0° |
| C23 | C24 | N7 | C25 | 178.9° | 179.7° |
| C23 | C24 | N7 | C26 | 179.7° | 180.0° |
| C23 | C24 | N7 | H30 | 0.3° | 0.1° |
| C23 | C24 | C25 | N8 | 180.0° | 180.0° |
| C23 | C24 | C25 | H31 | 0.0° | 0.0° |
| H28 | C23 | C24 | N7 | 56.7° | 25.0° |
| H28 | C23 | C24 | C25 | 122.0° | 154.7° |
| H29 | C23 | C24 | N7 | 174.9° | 145.0° |
| H29 | C23 | C24 | C25 | 3.8° | 34.7° |
| C24 | N7 | C26 | H30 | 180.0° | 180.0° |
| N7 | C24 | C25 | N8 | 1.1° | 0.2° |
| N7 | C24 | C25 | H31 | 178.9° | 179.7° |
| C24 | N7 | C26 | N8 | 0.1° | 0.1° |
| C24 | N7 | C26 | H32 | 179.9° | 180.0° |
| C25 | C24 | N7 | C26 | 0.7° | 0.2° |
| C25 | C24 | N7 | H30 | 179.2° | 179.8° |
| C24 | C25 | N8 | H31 | 180.0° | 179.9° |
| C24 | C25 | N8 | C26 | 1.1° | 0.1° |
| C24 | C25 | N8 | H33 | 179.0° | 180.0° |
| N7 | C26 | N8 | C25 | 0.6° | 0.0° |
| N7 | C26 | N8 | H32 | 180.0° | 179.9° |
| N7 | C26 | N8 | H33 | 179.4° | 179.9° |
| H30 | N7 | C26 | N8 | 179.9° | 179.9° |
| H30 | N7 | C26 | H32 | 0.1° | 0.0° |
| C25 | N8 | C26 | H33 | 180.0° | 179.9° |
| C25 | N8 | C26 | H32 | 179.4° | 179.9° |
| H31 | C25 | N8 | C26 | 178.9° | 179.8° |
| H31 | C25 | N8 | H33 | 1.1° | 0.1° |
| H32 | C26 | N8 | H33 | 0.6° | 0.0° |
| C27 | N9 | H34 | C22 | 180.0° | 179.9° |
| N9 | C27 | C28 | C29 | 122.4° | 120.0° |
| N9 | C27 | C28 | H35 | 119.9° | 120.0° |
| N9 | C27 | C29 | H35 | 118.3° | 120.0° |
| N9 | C27 | C28 | H36 | 178.9° | 175.0° |
| N9 | C27 | C28 | H37 | 61.3° | 65.0° |
| N9 | C27 | C28 | N10 | 58.8° | 55.0° |
| N9 | C27 | C29 | C30 | 48.1° | 65.0° |
| N9 | C27 | C29 | H38 | 73.2° | 55.0° |
| N9 | C27 | C29 | H39 | 169.4° | 175.0° |
| H34 | N9 | C27 | C28 | 81.4° | 25.0° |
| H34 | N9 | C27 | C29 | 41.3° | 95.0° |
| H34 | N9 | C27 | H35 | 159.2° | 145.0° |
| C28 | C27 | C29 | H35 | 117.6° | 120.0° |
| C27 | C28 | H36 | H37 | 119.7° | 120.0° |
| C27 | C28 | H36 | N10 | 120.6° | 120.0° |
| C27 | C28 | H37 | N10 | 120.6° | 120.0° |
| C28 | C27 | C29 | C30 | 172.2° | 175.0° |
| C28 | C27 | C29 | H38 | 50.9° | 65.0° |
| C28 | C27 | C29 | H39 | 66.5° | 55.0° |
| C27 | C28 | N10 | C36 | 128.7° | 174.9° |
| C27 | C28 | N10 | H45 | 110.6° | 61.1° |
| C28 | C27 | N9 | C22 | 98.6° | 155.0° |
| C29 | C27 | C28 | H36 | 58.7° | 65.0° |
| C29 | C27 | C28 | H37 | 61.1° | 55.0° |
| C29 | C27 | C28 | N10 | 178.8° | 175.0° |
| C27 | C29 | C30 | H38 | 121.3° | 120.0° |
| C27 | C29 | C30 | H39 | 121.3° | 120.0° |
| C27 | C29 | H38 | H39 | 115.9° | 120.0° |
| C27 | C29 | C30 | C31 | 33.5° | 90.0° |
| C27 | C29 | C30 | C32 | 148.7° | 90.2° |
| C29 | C27 | N9 | C22 | 138.7° | 85.0° |
| H35 | C27 | C28 | H36 | 59.0° | 55.0° |
| H35 | C27 | C28 | H37 | 178.8° | 175.0° |
| H35 | C27 | C28 | N10 | 61.1° | 65.0° |
| H35 | C27 | C29 | C30 | 70.2° | 55.0° |
| H35 | C27 | C29 | H38 | 168.5° | 175.0° |
| H35 | C27 | C29 | H39 | 51.1° | 65.0° |
| H35 | C27 | N9 | C22 | 20.8° | 35.0° |
| H36 | C28 | H37 | N10 | 119.7° | 120.0° |
| H36 | C28 | N10 | C36 | 8.6° | 54.9° |
| H36 | C28 | N10 | H45 | 129.3° | 178.8° |
| H37 | C28 | N10 | C36 | 111.2° | 65.1° |
| H37 | C28 | N10 | H45 | 9.5° | 58.8° |
| C28 | N10 | C36 | H45 | 120.7° | 123.9° |
| C28 | N10 | C36 | C37 | 83.5° | 152.5° |
| C28 | N10 | C36 | C38 | 150.9° | 87.5° |
| C28 | N10 | C36 | H46 | 33.8° | 32.4° |
| C30 | C29 | H38 | H39 | 115.9° | 119.9° |
| C29 | C30 | C31 | C32 | 177.8° | 179.8° |
| C29 | C30 | C31 | C33 | 179.9° | 180.0° |
| C29 | C30 | C31 | H40 | 0.1° | 0.1° |
| C29 | C30 | C32 | C34 | 179.9° | 180.0° |
| C29 | C30 | C32 | H41 | 0.0° | 0.1° |
| H38 | C29 | C30 | C31 | 154.8° | 30.1° |
| H38 | C29 | C30 | C32 | 27.4° | 149.8° |
| H39 | C29 | C30 | C31 | 87.8° | 150.0° |
| H39 | C29 | C30 | C32 | 90.0° | 29.8° |
| C30 | C31 | C33 | H40 | 180.0° | 180.0° |
| C31 | C30 | C32 | C34 | 2.2° | 0.2° |
| C31 | C30 | C32 | H41 | 177.9° | 179.7° |
| C30 | C31 | C33 | C35 | 2.0° | NaN° |
| C30 | C31 | C33 | H42 | 178.0° | 180.0° |
| C32 | C30 | C31 | C33 | 2.3° | 0.2° |
| C32 | C30 | C31 | H40 | 177.7° | 179.8° |
| C30 | C32 | C34 | H41 | 180.0° | 179.9° |
| C30 | C32 | C34 | C35 | 1.8° | 0.0° |
| C30 | C32 | C34 | H43 | 178.3° | 179.9° |
| C31 | C33 | C35 | H42 | 180.0° | 180.0° |
| C31 | C33 | C35 | C34 | 1.6° | 0.2° |
| C31 | C33 | C35 | H44 | 178.4° | 179.9° |
| H40 | C31 | C33 | C35 | 178.0° | 180.0° |
| H40 | C31 | C33 | H42 | 2.0° | 0.0° |
| C32 | C34 | C35 | C33 | 1.5° | 0.2° |
| C32 | C34 | C35 | H43 | 180.0° | 179.9° |
| C32 | C34 | C35 | H44 | 178.5° | 179.9° |
| H41 | C32 | C34 | C35 | 178.3° | 179.9° |
| H41 | C32 | C34 | H43 | 1.7° | 0.0° |
| C33 | C35 | C34 | H44 | 180.0° | 179.9° |
| C33 | C35 | C34 | H43 | 178.5° | 179.7° |
| H42 | C33 | C35 | C34 | 178.4° | 179.8° |
| H42 | C33 | C35 | H44 | 1.6° | 0.1° |
| H43 | C34 | C35 | H44 | 1.5° | 0.1° |
| N10 | C36 | C37 | C38 | 124.3° | 120.0° |
| N10 | C36 | C37 | H46 | 117.8° | 120.0° |
| N10 | C36 | C38 | H46 | 117.7° | 120.0° |
| N10 | C36 | C37 | O5 | 15.9° | 0.1° |
| N10 | C36 | C38 | C39 | 66.5° | 67.2° |
| N10 | C36 | C38 | H47 | 173.1° | 172.8° |
| N10 | C36 | C38 | H48 | 53.8° | 52.8° |
| N10 | C36 | C37 | N11 | 164.6° | 180.0° |
| H45 | N10 | C36 | C37 | 155.8° | 83.6° |
| H45 | N10 | C36 | C38 | 30.2° | 36.4° |
| H45 | N10 | C36 | H46 | 86.9° | 156.4° |
| C37 | C36 | C38 | H46 | 117.9° | 120.1° |
| C36 | C37 | O5 | N11 | 179.4° | 179.9° |
| C37 | C36 | C38 | C39 | 57.8° | 52.8° |
| C37 | C36 | C38 | H47 | 62.6° | 67.2° |
| C37 | C36 | C38 | H48 | 178.1° | 172.8° |
| C36 | C37 | N11 | C45 | 176.2° | 180.0° |
| C36 | C37 | N11 | H54 | 3.8° | 0.1° |
| C38 | C36 | C37 | O5 | 108.4° | 120.0° |
| C36 | C38 | C39 | H47 | 120.3° | 120.0° |
| C36 | C38 | C39 | H48 | 120.4° | 120.0° |
| C36 | C38 | H47 | H48 | 119.0° | 120.0° |
| C36 | C38 | C39 | C40 | 96.7° | 87.7° |
| C36 | C38 | C39 | C41 | 81.3° | 92.6° |
| C38 | C36 | C37 | N11 | 71.0° | 60.1° |
| H46 | C36 | C37 | O5 | 133.8° | 119.9° |
| H46 | C36 | C38 | C39 | 175.7° | 172.9° |
| H46 | C36 | C38 | H47 | 55.4° | 52.9° |
| H46 | C36 | C38 | H48 | 63.9° | 67.1° |
| H46 | C36 | C37 | N11 | 46.8° | 60.0° |
| O5 | C37 | N11 | C45 | 3.2° | 0.1° |
| O5 | C37 | N11 | H54 | 176.8° | 180.0° |
| C39 | C38 | H47 | H48 | 119.0° | 120.1° |
| C38 | C39 | C40 | C41 | 178.1° | 179.7° |
| C38 | C39 | C40 | C42 | 178.0° | 179.9° |
| C38 | C39 | C40 | H49 | 2.0° | 0.0° |
| C38 | C39 | C41 | C43 | 177.4° | 179.9° |
| C38 | C39 | C41 | H50 | 2.6° | 0.0° |
| H47 | C38 | C39 | C40 | 23.6° | 32.3° |
| H47 | C38 | C39 | C41 | 158.4° | 147.4° |
| H48 | C38 | C39 | C40 | 142.9° | 152.4° |
| H48 | C38 | C39 | C41 | 39.1° | 27.3° |
| C39 | C40 | C42 | H49 | 180.0° | 180.0° |
| C40 | C39 | C41 | C43 | 0.6° | 0.3° |
| C40 | C39 | C41 | H50 | 179.4° | 179.7° |
| C39 | C40 | C42 | C44 | 0.3° | 0.0° |
| C39 | C40 | C42 | H51 | 179.7° | 179.9° |
| C41 | C39 | C40 | C42 | 0.1° | 0.3° |
| C41 | C39 | C40 | H49 | 179.9° | 179.7° |
| C39 | C41 | C43 | H50 | 180.0° | 180.0° |
| C39 | C41 | C43 | C44 | 0.7° | 0.0° |
| C39 | C41 | C43 | H52 | 179.3° | 180.0° |
| C40 | C42 | C44 | H51 | 180.0° | 179.9° |
| C40 | C42 | C44 | C43 | 0.2° | 0.3° |
| C40 | C42 | C44 | H53 | 179.8° | 179.9° |
| H49 | C40 | C42 | C44 | 179.7° | 180.0° |
| H49 | C40 | C42 | H51 | 0.3° | 0.1° |
| C41 | C43 | C44 | C42 | 0.2° | 0.3° |
| C41 | C43 | C44 | H52 | 180.0° | 180.0° |
| C41 | C43 | C44 | H53 | 179.7° | 179.9° |
| H50 | C41 | C43 | C44 | 179.3° | 180.0° |
| H50 | C41 | C43 | H52 | 0.7° | 0.1° |
| C42 | C44 | C43 | H53 | 180.0° | 179.8° |
| C42 | C44 | C43 | H52 | 179.8° | 179.8° |
| H51 | C42 | C44 | C43 | 179.7° | 179.8° |
| H51 | C42 | C44 | H53 | 0.3° | 0.0° |
| H52 | C43 | C44 | H53 | 0.2° | 0.0° |
| C45 | N11 | H54 | C37 | 180.0° | 179.9° |
| N11 | C45 | C46 | C47 | 126.7° | 120.0° |
| N11 | C45 | C46 | H55 | 114.9° | 120.0° |
| N11 | C45 | C47 | H55 | 121.5° | 120.0° |
| N11 | C45 | C46 | O6 | 48.6° | 29.4° |
| N11 | C45 | C47 | C48 | 64.5° | 63.3° |
| N11 | C45 | C47 | C49 | 171.5° | 176.7° |
| N11 | C45 | C47 | H56 | 54.4° | 56.8° |
| N11 | C45 | C46 | N12 | 150.3° | 150.7° |
| H54 | N11 | C45 | C46 | 66.8° | 25.0° |
| H54 | N11 | C45 | C47 | 57.9° | 95.0° |
| H54 | N11 | C45 | H55 | 179.0° | 145.0° |
| C46 | C45 | C47 | H55 | 118.3° | 120.0° |
| C45 | C46 | O6 | N12 | 160.4° | 180.0° |
| C46 | C45 | C47 | C48 | 55.7° | 56.8° |
| C46 | C45 | C47 | C49 | 68.3° | 63.2° |
| C46 | C45 | C47 | H56 | 174.6° | 176.8° |
| C45 | C46 | N12 | C50 | 166.8° | 175.0° |
| C45 | C46 | N12 | H63 | 13.2° | 5.0° |
| C46 | C45 | N11 | C37 | 113.2° | 155.0° |
| C47 | C45 | C46 | O6 | 78.1° | 90.6° |
| C45 | C47 | C48 | C49 | 125.5° | 120.0° |
| C45 | C47 | C48 | H56 | 118.7° | 120.0° |
| C45 | C47 | C49 | H56 | 117.1° | 120.0° |
| C45 | C47 | C48 | H57 | 180.0° | 60.0° |
| C45 | C47 | C48 | H58 | 60.0° | 180.0° |
| C45 | C47 | C48 | H59 | 60.0° | 60.0° |
| C45 | C47 | C49 | H60 | 180.0° | 66.3° |
| C45 | C47 | C49 | H61 | 60.0° | 53.6° |
| C45 | C47 | C49 | H62 | 60.0° | 173.6° |
| C47 | C45 | N11 | C37 | 122.1° | 85.0° |
| C47 | C45 | C46 | N12 | 83.0° | 89.3° |
| H55 | C45 | C46 | O6 | 163.5° | 149.4° |
| H55 | C45 | C47 | C48 | 174.0° | 176.8° |
| H55 | C45 | C47 | C49 | 50.0° | 56.8° |
| H55 | C45 | C47 | H56 | 67.1° | 63.2° |
| H55 | C45 | N11 | C37 | 1.0° | 34.9° |
| H55 | C45 | C46 | N12 | 35.4° | 30.6° |
| O6 | C46 | N12 | C50 | 32.6° | 5.0° |
| O6 | C46 | N12 | H63 | 147.5° | 175.0° |
| C48 | C47 | C49 | H56 | 116.0° | 120.0° |
| C47 | C48 | H57 | H58 | 120.0° | 119.9° |
| C47 | C48 | H57 | H59 | 120.0° | 120.0° |
| C47 | C48 | H58 | H59 | 119.9° | 120.0° |
| C48 | C47 | C49 | H60 | 53.0° | 53.7° |
| C48 | C47 | C49 | H61 | 67.0° | 173.7° |
| C48 | C47 | C49 | H62 | 173.0° | 66.4° |
| C49 | C47 | C48 | H57 | 54.5° | 60.0° |
| C49 | C47 | C48 | H58 | 174.5° | 60.0° |
| C49 | C47 | C48 | H59 | 65.5° | 180.0° |
| C47 | C49 | H60 | H61 | 120.0° | 119.9° |
| C47 | C49 | H60 | H62 | 120.0° | 120.0° |
| C47 | C49 | H61 | H62 | 120.0° | 119.9° |
| H56 | C47 | C48 | H57 | 61.3° | 179.9° |
| H56 | C47 | C48 | H58 | 58.8° | 60.0° |
| H56 | C47 | C48 | H59 | 178.7° | 60.0° |
| H56 | C47 | C49 | H60 | 62.9° | 173.7° |
| H56 | C47 | C49 | H61 | 177.0° | 66.3° |
| H56 | C47 | C49 | H62 | 57.1° | 53.6° |
| H57 | C48 | H58 | H59 | 120.0° | 120.1° |
| H60 | C49 | H61 | H62 | 120.0° | 120.1° |
| C50 | N12 | H63 | C46 | 179.9° | 180.0° |
| N12 | C50 | C51 | C52 | 90.0° | 120.0° |
| N12 | C50 | C51 | H64 | 90.0° | 120.0° |
| N12 | C50 | C52 | H64 | 90.0° | 120.1° |
| N12 | C50 | C51 | O7 | 90.0° | 0.0° |
| N12 | C50 | C51 | O9 | 90.0° | 180.0° |
| N12 | C50 | C52 | C53 | 90.0° | 63.3° |
| N12 | C50 | C52 | H65 | 90.0° | 176.7° |
| N12 | C50 | C52 | H66 | 90.0° | 56.7° |
| H63 | N12 | C50 | C51 | 90.0° | 100.5° |
| H63 | N12 | C50 | C52 | 90.0° | 19.5° |
| H63 | N12 | C50 | H64 | 90.0° | 139.5° |
| C51 | C50 | C52 | H64 | 90.0° | 120.0° |
| C50 | C51 | O7 | O9 | 90.0° | 180.0° |
| C51 | C50 | C52 | C53 | 90.0° | 176.7° |
| C51 | C50 | C52 | H65 | 90.0° | 56.7° |
| C51 | C50 | C52 | H66 | 90.0° | 63.3° |
| C50 | C51 | O9 | H72 | 90.0° | 179.9° |
| C51 | C50 | N12 | C46 | 90.0° | 79.5° |
| C52 | C50 | C51 | O7 | 90.0° | 120.0° |
| C52 | C50 | C51 | O9 | 90.0° | 60.0° |
| C50 | C52 | C53 | H65 | 90.0° | 120.0° |
| C50 | C52 | C53 | H66 | 90.0° | 120.0° |
| C50 | C52 | H65 | H66 | 90.0° | 120.0° |
| C50 | C52 | C53 | C54 | 90.0° | 84.7° |
| C50 | C52 | C53 | C55 | 90.0° | 95.5° |
| C52 | C50 | N12 | C46 | 90.0° | 160.5° |
| H64 | C50 | C51 | O7 | 90.0° | 120.0° |
| H64 | C50 | C51 | O9 | 90.0° | 60.0° |
| H64 | C50 | C52 | C53 | 90.0° | 56.8° |
| H64 | C50 | C52 | H65 | 90.0° | 63.2° |
| H64 | C50 | C52 | H66 | 90.0° | 176.8° |
| H64 | C50 | N12 | C46 | 90.0° | 40.5° |
| O7 | C51 | O9 | H72 | 90.0° | 0.1° |
| C53 | C52 | H65 | H66 | 90.0° | 120.0° |
| C52 | C53 | C54 | C55 | 90.0° | 179.7° |
| C52 | C53 | C54 | C56 | 90.0° | 180.0° |
| C52 | C53 | C54 | H67 | 90.0° | 0.0° |
| C52 | C53 | C55 | C57 | 90.0° | 180.0° |
| C52 | C53 | C55 | H68 | 90.0° | 0.0° |
| H65 | C52 | C53 | C54 | 90.0° | 35.3° |
| H65 | C52 | C53 | C55 | 90.0° | 144.4° |
| H66 | C52 | C53 | C54 | 90.0° | 155.3° |
| H66 | C52 | C53 | C55 | 90.0° | 24.5° |
| C53 | C54 | C56 | H67 | 90.0° | 180.0° |
| C54 | C53 | C55 | C57 | 90.0° | 0.3° |
| C54 | C53 | C55 | H68 | 90.0° | 179.8° |
| C53 | C54 | C56 | C58 | 90.0° | 0.0° |
| C53 | C54 | C56 | H69 | 90.0° | 179.9° |
| C55 | C53 | C54 | C56 | 90.0° | 0.3° |
| C55 | C53 | C54 | H67 | 90.0° | 179.7° |
| C53 | C55 | C57 | H68 | 90.0° | 180.0° |
| C53 | C55 | C57 | C58 | 90.0° | 0.0° |
| C53 | C55 | C57 | H70 | 90.0° | 180.0° |
| C54 | C56 | C58 | H69 | 90.0° | 179.9° |
| C54 | C56 | C58 | C57 | 90.0° | 0.3° |
| C54 | C56 | C58 | O8 | 90.0° | 179.9° |
| H67 | C54 | C56 | C58 | 90.0° | 180.0° |
| H67 | C54 | C56 | H69 | 90.0° | 0.1° |
| C55 | C57 | C58 | C56 | 90.0° | 0.3° |
| C55 | C57 | C58 | H70 | 90.0° | 180.0° |
| C55 | C57 | C58 | O8 | 90.0° | 179.9° |
| H68 | C55 | C57 | C58 | 90.0° | 180.0° |
| H68 | C55 | C57 | H70 | 90.0° | 0.0° |
| C56 | C58 | C57 | O8 | 90.0° | 179.8° |
| C56 | C58 | C57 | H70 | 90.0° | 179.7° |
| C56 | C58 | O8 | H71 | 90.0° | 90.0° |
| H69 | C56 | C58 | C57 | 90.0° | 179.8° |
| H69 | C56 | C58 | O8 | 90.0° | 0.0° |
| C57 | C58 | O8 | H71 | 90.0° | 89.7° |
| H70 | C57 | C58 | O8 | 90.0° | 0.0° |
