PRD_000102
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.48Å | 1.47Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C1 | C2 | sing | 1.51Å | 1.54Å | |
| C1 | C3 | sing | 1.53Å | 1.54Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | O1 | doub | 1.21Å | 1.23Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | N2 | sing | 1.47Å | 1.47Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| N2 | C6 | sing | 1.37Å | 1.35Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å | |
| C6 | N3 | sing | 1.33Å | 1.34Å | |
| C6 | N4 | doub | 1.33Å | 1.34Å | |
| N3 | H10 | sing | 0.97Å | 1.00Å | |
| N3 | H11 | sing | 0.97Å | 1.00Å | |
| N4 | H12 | sing | 0.97Å | 1.00Å | |
| N4 | H13 | sing | 0.97Å | 1.00Å | |
| N5 | C7 | sing | 1.48Å | 1.46Å | |
| N5 | H14 | sing | 0.97Å | 1.00Å | |
| C7 | C8 | sing | 1.51Å | 1.54Å | |
| C7 | C9 | sing | 1.53Å | 1.54Å | |
| C7 | H15 | sing | 1.09Å | 1.10Å | |
| C8 | O2 | doub | 1.21Å | 1.23Å | |
| C9 | C10 | sing | 1.53Å | 1.54Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C10 | H18 | sing | 1.09Å | 1.10Å | |
| C10 | H19 | sing | 1.09Å | 1.10Å | |
| C11 | N6 | sing | 1.47Å | 1.47Å | |
| C11 | H20 | sing | 1.09Å | 1.10Å | |
| C11 | H21 | sing | 1.09Å | 1.10Å | |
| N6 | C12 | sing | 1.37Å | 1.35Å | |
| N6 | H22 | sing | 0.97Å | 1.00Å | |
| C12 | N7 | sing | 1.33Å | 1.34Å | |
| C12 | N8 | doub | 1.33Å | 1.34Å | |
| N7 | H23 | sing | 0.97Å | 1.00Å | |
| N7 | H24 | sing | 0.97Å | 1.00Å | |
| N8 | H25 | sing | 0.97Å | 1.00Å | |
| N8 | H26 | sing | 0.97Å | 1.00Å | |
| C19 | C18 | doub | 1.36Å | 1.40Å | Aromatic |
| C19 | C20 | sing | 1.39Å | 1.40Å | Aromatic |
| C18 | C17 | sing | 1.41Å | 1.41Å | Aromatic |
| C20 | C21 | doub | 1.36Å | 1.40Å | Aromatic |
| C17 | C16 | doub | 1.41Å | 1.41Å | Aromatic |
| C17 | C22 | sing | 1.42Å | 1.41Å | Aromatic |
| C21 | C22 | sing | 1.41Å | 1.41Å | Aromatic |
| C16 | C15 | sing | 1.36Å | 1.40Å | Aromatic |
| C22 | C13 | doub | 1.40Å | 1.40Å | Aromatic |
| C15 | C14 | doub | 1.39Å | 1.41Å | Aromatic |
| C13 | C14 | sing | 1.36Å | 1.40Å | Aromatic |
| C14 | C23 | sing | 1.51Å | 1.54Å | |
| C23 | C24 | sing | 1.53Å | 1.55Å | |
| C24 | N9 | sing | 1.48Å | 1.46Å | |
| C24 | C25 | sing | 1.51Å | 1.54Å | |
| C25 | O3 | doub | 1.21Å | 1.23Å | |
| C13 | H27 | sing | 1.08Å | 1.08Å | |
| C15 | H28 | sing | 1.08Å | 1.08Å | |
| C16 | H29 | sing | 1.08Å | 1.08Å | |
| C18 | H30 | sing | 1.08Å | 1.08Å | |
| C19 | H31 | sing | 1.08Å | 1.08Å | |
| C20 | H32 | sing | 1.08Å | 1.08Å | |
| C21 | H33 | sing | 1.08Å | 1.08Å | |
| C23 | H34 | sing | 1.09Å | 1.10Å | |
| C23 | H35 | sing | 1.09Å | 1.10Å | |
| C24 | H36 | sing | 1.09Å | 1.10Å | |
| N9 | H37 | sing | 0.97Å | 1.00Å | |
| C32 | C31 | doub | 1.36Å | 1.41Å | Aromatic |
| C32 | C33 | sing | 1.39Å | 1.41Å | Aromatic |
| C31 | C30 | sing | 1.40Å | 1.41Å | Aromatic |
| C33 | C34 | doub | 1.36Å | 1.41Å | Aromatic |
| C30 | C29 | doub | 1.40Å | 1.41Å | Aromatic |
| C30 | C35 | sing | 1.42Å | 1.41Å | Aromatic |
| C34 | C35 | sing | 1.41Å | 1.41Å | Aromatic |
| C29 | C28 | sing | 1.36Å | 1.41Å | Aromatic |
| C35 | C26 | doub | 1.40Å | 1.40Å | Aromatic |
| C28 | C27 | doub | 1.39Å | 1.41Å | Aromatic |
| C26 | C27 | sing | 1.36Å | 1.41Å | Aromatic |
| C27 | C36 | sing | 1.51Å | 1.52Å | |
| C36 | C37 | sing | 1.53Å | 1.54Å | |
| C37 | N10 | sing | 1.48Å | 1.46Å | |
| C37 | C38 | sing | 1.51Å | 1.53Å | |
| C38 | O4 | doub | 1.21Å | 1.23Å | |
| C26 | H38 | sing | 1.08Å | 1.08Å | |
| C28 | H39 | sing | 1.08Å | 1.08Å | |
| C29 | H40 | sing | 1.08Å | 1.08Å | |
| C31 | H41 | sing | 1.08Å | 1.08Å | |
| C32 | H42 | sing | 1.08Å | 1.08Å | |
| C33 | H43 | sing | 1.08Å | 1.08Å | |
| C34 | H44 | sing | 1.08Å | 1.08Å | |
| C36 | H45 | sing | 1.09Å | 1.10Å | |
| C36 | H46 | sing | 1.09Å | 1.10Å | |
| C37 | H47 | sing | 1.09Å | 1.10Å | |
| N10 | H48 | sing | 0.97Å | 1.00Å | |
| N11 | C39 | sing | 1.48Å | 1.47Å | |
| N11 | H49 | sing | 0.97Å | 1.00Å | |
| C39 | C40 | sing | 1.51Å | 1.56Å | |
| C39 | C41 | sing | 1.53Å | 1.54Å | |
| C39 | H50 | sing | 1.09Å | 1.10Å | |
| C40 | O5 | doub | 1.21Å | 1.23Å | |
| C41 | C42 | sing | 1.53Å | 1.53Å | |
| C41 | H51 | sing | 1.09Å | 1.10Å | |
| C41 | H52 | sing | 1.09Å | 1.10Å | |
| C42 | C43 | sing | 1.53Å | 1.53Å | |
| C42 | H53 | sing | 1.09Å | 1.10Å | |
| C42 | H54 | sing | 1.09Å | 1.10Å | |
| C43 | N12 | sing | 1.46Å | 1.47Å | |
| C43 | H55 | sing | 1.09Å | 1.10Å | |
| C43 | H56 | sing | 1.09Å | 1.10Å | |
| N12 | C44 | sing | 1.37Å | 1.34Å | |
| N12 | H57 | sing | 0.97Å | 1.00Å | |
| C44 | N13 | sing | 1.33Å | 1.34Å | |
| C44 | N14 | doub | 1.33Å | 1.34Å | |
| N13 | H58 | sing | 0.97Å | 1.00Å | |
| N13 | H59 | sing | 0.97Å | 1.00Å | |
| N14 | H60 | sing | 0.97Å | 1.00Å | |
| N14 | H61 | sing | 0.97Å | 1.00Å | |
| N15 | C45 | sing | 1.48Å | 1.45Å | |
| N15 | H62 | sing | 0.97Å | 1.00Å | |
| C45 | C46 | sing | 1.51Å | 1.55Å | |
| C45 | C47 | sing | 1.53Å | 1.55Å | |
| C45 | H63 | sing | 1.09Å | 1.10Å | |
| C46 | O6 | doub | 1.21Å | 1.23Å | |
| C47 | C48 | sing | 1.51Å | 1.52Å | |
| C47 | H64 | sing | 1.09Å | 1.10Å | |
| C47 | H65 | sing | 1.09Å | 1.10Å | |
| C48 | C49 | doub | 1.38Å | 1.41Å | Aromatic |
| C48 | C50 | sing | 1.38Å | 1.41Å | Aromatic |
| C49 | C51 | sing | 1.38Å | 1.41Å | Aromatic |
| C49 | H66 | sing | 1.08Å | 1.08Å | |
| C50 | C52 | doub | 1.38Å | 1.41Å | Aromatic |
| C50 | H67 | sing | 1.08Å | 1.08Å | |
| C51 | C53 | doub | 1.38Å | 1.41Å | Aromatic |
| C51 | H68 | sing | 1.08Å | 1.08Å | |
| C52 | C53 | sing | 1.38Å | 1.41Å | Aromatic |
| C52 | H69 | sing | 1.08Å | 1.08Å | |
| C53 | H70 | sing | 1.08Å | 1.08Å | |
| N1 | C46 | sing | 1.37Å | 1.35Å | |
| C8 | N9 | sing | 1.37Å | 1.34Å | |
| C25 | N10 | sing | 1.36Å | 1.35Å | |
| C38 | N11 | sing | 1.37Å | 1.35Å | |
| C2 | N5 | sing | 1.36Å | 1.34Å | |
| C40 | N15 | sing | 1.37Å | 1.35Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | H1 | 117.2° | 122.6° |
| N1 | C1 | C2 | 113.3° | 108.5° |
| N1 | C1 | C3 | 109.4° | 109.7° |
| N1 | C1 | H2 | 109.2° | 109.6° |
| C1 | N1 | C46 | 125.6° | 114.7° |
| H1 | N1 | C46 | 117.2° | 122.7° |
| C2 | C1 | C3 | 108.3° | 109.6° |
| C2 | C1 | H2 | 108.2° | 109.6° |
| C1 | C2 | O1 | 119.0° | 120.5° |
| C1 | C2 | N5 | 118.6° | 119.1° |
| C3 | C1 | H2 | 108.3° | 109.8° |
| C1 | C3 | C4 | 113.4° | 109.4° |
| C1 | C3 | H3 | 108.5° | 109.4° |
| C1 | C3 | H4 | 108.5° | 109.5° |
| O1 | C2 | N5 | 122.4° | 120.4° |
| C4 | C3 | H3 | 108.5° | 109.5° |
| C4 | C3 | H4 | 108.5° | 109.5° |
| C3 | C4 | C5 | 110.3° | 109.4° |
| C3 | C4 | H5 | 109.3° | 109.4° |
| C3 | C4 | H6 | 109.3° | 109.5° |
| H3 | C3 | H4 | 109.5° | 109.5° |
| C5 | C4 | H5 | 109.2° | 109.5° |
| C5 | C4 | H6 | 109.3° | 109.5° |
| C4 | C5 | N2 | 111.4° | 109.5° |
| C4 | C5 | H7 | 109.0° | 109.5° |
| C4 | C5 | H8 | 109.0° | 109.5° |
| H5 | C4 | H6 | 109.4° | 109.5° |
| N2 | C5 | H7 | 109.0° | 109.5° |
| N2 | C5 | H8 | 109.0° | 109.5° |
| C5 | N2 | C6 | 125.4° | 120.0° |
| C5 | N2 | H9 | 117.3° | 119.9° |
| H7 | C5 | H8 | 109.5° | 109.4° |
| C6 | N2 | H9 | 117.3° | 120.0° |
| N2 | C6 | N3 | 121.7° | 120.0° |
| N2 | C6 | N4 | 119.5° | 120.0° |
| N3 | C6 | N4 | 118.8° | 120.0° |
| C6 | N3 | H10 | 120.0° | 120.0° |
| C6 | N3 | H11 | 120.0° | 120.0° |
| C6 | N4 | H12 | 120.0° | 120.0° |
| C6 | N4 | H13 | 120.0° | 120.0° |
| H10 | N3 | H11 | 120.0° | 120.0° |
| H12 | N4 | H13 | 120.0° | 119.9° |
| C7 | N5 | H14 | 117.9° | 121.9° |
| N5 | C7 | C8 | 112.6° | 108.8° |
| N5 | C7 | C9 | 110.6° | 109.6° |
| N5 | C7 | H15 | 108.1° | 109.6° |
| C7 | N5 | C2 | 124.3° | 116.3° |
| H14 | N5 | C2 | 117.9° | 121.8° |
| C8 | C7 | C9 | 111.2° | 109.6° |
| C8 | C7 | H15 | 107.1° | 109.6° |
| C7 | C8 | O2 | 118.9° | 120.6° |
| C7 | C8 | N9 | 118.2° | 118.7° |
| C9 | C7 | H15 | 107.1° | 109.7° |
| C7 | C9 | C10 | 114.1° | 109.4° |
| C7 | C9 | H16 | 108.3° | 109.5° |
| C7 | C9 | H17 | 108.3° | 109.5° |
| O2 | C8 | N9 | 123.0° | 120.7° |
| C10 | C9 | H16 | 108.3° | 109.5° |
| C10 | C9 | H17 | 108.3° | 109.5° |
| C9 | C10 | C11 | 110.2° | 109.4° |
| C9 | C10 | H18 | 109.3° | 109.5° |
| C9 | C10 | H19 | 109.3° | 109.5° |
| H16 | C9 | H17 | 109.5° | 109.5° |
| C11 | C10 | H18 | 109.3° | 109.5° |
| C11 | C10 | H19 | 109.3° | 109.5° |
| C10 | C11 | N6 | 111.6° | 109.4° |
| C10 | C11 | H20 | 108.9° | 109.5° |
| C10 | C11 | H21 | 108.9° | 109.5° |
| H18 | C10 | H19 | 109.5° | 109.5° |
| N6 | C11 | H20 | 108.9° | 109.5° |
| N6 | C11 | H21 | 108.9° | 109.5° |
| C11 | N6 | C12 | 126.2° | 120.0° |
| C11 | N6 | H22 | 116.9° | 120.0° |
| H20 | C11 | H21 | 109.5° | 109.5° |
| C12 | N6 | H22 | 116.9° | 120.0° |
| N6 | C12 | N7 | 122.0° | 120.0° |
| N6 | C12 | N8 | 119.1° | 120.0° |
| N7 | C12 | N8 | 118.9° | 120.0° |
| C12 | N7 | H23 | 120.0° | 120.0° |
| C12 | N7 | H24 | 120.0° | 120.0° |
| C12 | N8 | H25 | 120.0° | 120.0° |
| C12 | N8 | H26 | 120.0° | 120.0° |
| H23 | N7 | H24 | 120.0° | 120.1° |
| H25 | N8 | H26 | 120.0° | 120.1° |
| C18 | C19 | C20 | 120.5° | 121.0° |
| C19 | C18 | C17 | 119.6° | 119.6° |
| C19 | C18 | H30 | 120.2° | 120.1° |
| C18 | C19 | H31 | 119.8° | 119.5° |
| C19 | C20 | C21 | 119.8° | 121.0° |
| C20 | C19 | H31 | 119.7° | 119.5° |
| C19 | C20 | H32 | 120.1° | 119.5° |
| C18 | C17 | C16 | 120.3° | 121.3° |
| C18 | C17 | C22 | 120.0° | 119.4° |
| C17 | C18 | H30 | 120.2° | 120.2° |
| C20 | C21 | C22 | 120.4° | 119.7° |
| C21 | C20 | H32 | 120.1° | 119.5° |
| C20 | C21 | H33 | 119.8° | 120.1° |
| C16 | C17 | C22 | 119.7° | 119.3° |
| C17 | C16 | C15 | 119.7° | 119.7° |
| C17 | C16 | H29 | 120.2° | 120.2° |
| C17 | C22 | C21 | 119.7° | 119.3° |
| C17 | C22 | C13 | 119.5° | 119.4° |
| C21 | C22 | C13 | 120.8° | 121.3° |
| C22 | C21 | H33 | 119.8° | 120.2° |
| C16 | C15 | C14 | 120.9° | 121.0° |
| C16 | C15 | H28 | 119.6° | 119.5° |
| C15 | C16 | H29 | 120.1° | 120.2° |
| C22 | C13 | C14 | 121.3° | 119.7° |
| C22 | C13 | H27 | 119.4° | 120.2° |
| C15 | C14 | C13 | 118.9° | 121.0° |
| C15 | C14 | C23 | 120.1° | 119.5° |
| C14 | C15 | H28 | 119.6° | 119.5° |
| C13 | C14 | C23 | 121.0° | 119.5° |
| C14 | C13 | H27 | 119.3° | 120.2° |
| C14 | C23 | C24 | 117.1° | 109.5° |
| C14 | C23 | H34 | 107.5° | 109.5° |
| C14 | C23 | H35 | 107.5° | 109.5° |
| C23 | C24 | N9 | 110.3° | 109.6° |
| C23 | C24 | C25 | 110.1° | 109.7° |
| C24 | C23 | H34 | 107.5° | 109.4° |
| C24 | C23 | H35 | 107.6° | 109.5° |
| C23 | C24 | H36 | 106.9° | 109.6° |
| N9 | C24 | C25 | 114.1° | 108.5° |
| N9 | C24 | H36 | 108.0° | 109.6° |
| C24 | N9 | H37 | 117.7° | 122.6° |
| C24 | N9 | C8 | 124.7° | 114.8° |
| C24 | C25 | O3 | 119.3° | 120.5° |
| C25 | C24 | H36 | 107.1° | 109.8° |
| C24 | C25 | N10 | 118.9° | 119.0° |
| O3 | C25 | N10 | 121.7° | 120.5° |
| H34 | C23 | H35 | 109.5° | 109.4° |
| H37 | N9 | C8 | 117.6° | 122.6° |
| C31 | C32 | C33 | 120.6° | 121.0° |
| C32 | C31 | C30 | 119.4° | 119.7° |
| C32 | C31 | H41 | 120.3° | 120.2° |
| C31 | C32 | H42 | 119.7° | 119.5° |
| C32 | C33 | C34 | 120.3° | 120.9° |
| C33 | C32 | H42 | 119.7° | 119.5° |
| C32 | C33 | H43 | 119.8° | 119.5° |
| C31 | C30 | C29 | 120.3° | 121.3° |
| C31 | C30 | C35 | 119.9° | 119.4° |
| C30 | C31 | H41 | 120.3° | 120.2° |
| C33 | C34 | C35 | 119.3° | 119.7° |
| C34 | C33 | H43 | 119.9° | 119.5° |
| C33 | C34 | H44 | 120.4° | 120.1° |
| C29 | C30 | C35 | 119.8° | 119.3° |
| C30 | C29 | C28 | 120.3° | 119.7° |
| C30 | C29 | H40 | 119.9° | 120.2° |
| C30 | C35 | C34 | 120.5° | 119.3° |
| C30 | C35 | C26 | 119.4° | 119.4° |
| C34 | C35 | C26 | 120.1° | 121.3° |
| C35 | C34 | H44 | 120.4° | 120.2° |
| C29 | C28 | C27 | 119.8° | 121.0° |
| C29 | C28 | H39 | 120.1° | 119.5° |
| C28 | C29 | H40 | 119.9° | 120.1° |
| C35 | C26 | C27 | 120.7° | 119.7° |
| C35 | C26 | H38 | 119.6° | 120.2° |
| C28 | C27 | C26 | 119.8° | 121.0° |
| C28 | C27 | C36 | 121.5° | 119.5° |
| C27 | C28 | H39 | 120.1° | 119.5° |
| C26 | C27 | C36 | 118.7° | 119.5° |
| C27 | C26 | H38 | 119.7° | 120.1° |
| C27 | C36 | C37 | 116.2° | 109.4° |
| C27 | C36 | H45 | 107.8° | 109.5° |
| C27 | C36 | H46 | 107.8° | 109.5° |
| C36 | C37 | N10 | 109.4° | 109.6° |
| C36 | C37 | C38 | 110.4° | 109.6° |
| C37 | C36 | H45 | 107.8° | 109.5° |
| C37 | C36 | H46 | 107.7° | 109.4° |
| C36 | C37 | H47 | 109.4° | 109.6° |
| N10 | C37 | C38 | 107.7° | 108.8° |
| N10 | C37 | H47 | 110.4° | 109.6° |
| C37 | N10 | H48 | 117.0° | 121.9° |
| C37 | N10 | C25 | 126.0° | 116.3° |
| C37 | C38 | O4 | 119.4° | 120.7° |
| C38 | C37 | H47 | 109.5° | 109.7° |
| C37 | C38 | N11 | 116.6° | 118.7° |
| O4 | C38 | N11 | 124.0° | 120.6° |
| H45 | C36 | H46 | 109.5° | 109.5° |
| H48 | N10 | C25 | 117.0° | 121.8° |
| C39 | N11 | H49 | 115.2° | 122.6° |
| N11 | C39 | C40 | 118.6° | 108.5° |
| N11 | C39 | C41 | 111.9° | 109.6° |
| N11 | C39 | H50 | 102.2° | 109.7° |
| C39 | N11 | C38 | 129.7° | 114.8° |
| H49 | N11 | C38 | 115.1° | 122.5° |
| C40 | C39 | C41 | 117.3° | 109.6° |
| C40 | C39 | H50 | 101.5° | 109.6° |
| C39 | C40 | O5 | 120.2° | 120.4° |
| C39 | C40 | N15 | 117.8° | 118.9° |
| C41 | C39 | H50 | 101.6° | 109.8° |
| C39 | C41 | C42 | 119.5° | 109.5° |
| C39 | C41 | H51 | 106.9° | 109.5° |
| C39 | C41 | H52 | 106.9° | 109.4° |
| O5 | C40 | N15 | 121.9° | 120.6° |
| C42 | C41 | H51 | 106.9° | 109.5° |
| C42 | C41 | H52 | 106.9° | 109.5° |
| C41 | C42 | C43 | 113.3° | 109.5° |
| C41 | C42 | H53 | 108.5° | 109.5° |
| C41 | C42 | H54 | 108.5° | 109.5° |
| H51 | C41 | H52 | 109.5° | 109.5° |
| C43 | C42 | H53 | 108.5° | 109.4° |
| C43 | C42 | H54 | 108.5° | 109.5° |
| C42 | C43 | N12 | 110.9° | 109.5° |
| C42 | C43 | H55 | 109.1° | 109.5° |
| C42 | C43 | H56 | 109.1° | 109.5° |
| H53 | C42 | H54 | 109.5° | 109.5° |
| N12 | C43 | H55 | 109.1° | 109.4° |
| N12 | C43 | H56 | 109.1° | 109.5° |
| C43 | N12 | C44 | 126.5° | 120.0° |
| C43 | N12 | H57 | 116.8° | 120.0° |
| H55 | C43 | H56 | 109.5° | 109.4° |
| C44 | N12 | H57 | 116.7° | 120.0° |
| N12 | C44 | N13 | 122.1° | 120.0° |
| N12 | C44 | N14 | 118.7° | 120.0° |
| N13 | C44 | N14 | 119.2° | 120.0° |
| C44 | N13 | H58 | 120.0° | 120.0° |
| C44 | N13 | H59 | 120.0° | 120.0° |
| C44 | N14 | H60 | 120.0° | 120.0° |
| C44 | N14 | H61 | 120.0° | 120.0° |
| H58 | N13 | H59 | 120.0° | 120.0° |
| H60 | N14 | H61 | 120.0° | 120.0° |
| C45 | N15 | H62 | 115.5° | 122.3° |
| N15 | C45 | C46 | 110.5° | 108.8° |
| N15 | C45 | C47 | 111.2° | 109.6° |
| N15 | C45 | H63 | 109.8° | 109.6° |
| C45 | N15 | C40 | 129.1° | 115.9° |
| H62 | N15 | C40 | 115.4° | 121.9° |
| C46 | C45 | C47 | 108.3° | 109.6° |
| C46 | C45 | H63 | 108.5° | 109.6° |
| C45 | C46 | O6 | 120.8° | 120.7° |
| C45 | C46 | N1 | 116.6° | 118.6° |
| C47 | C45 | H63 | 108.5° | 109.7° |
| C45 | C47 | C48 | 118.5° | 109.5° |
| C45 | C47 | H64 | 107.2° | 109.5° |
| C45 | C47 | H65 | 107.2° | 109.5° |
| O6 | C46 | N1 | 122.6° | 120.7° |
| C48 | C47 | H64 | 107.2° | 109.5° |
| C48 | C47 | H65 | 107.2° | 109.5° |
| C47 | C48 | C49 | 120.3° | 120.0° |
| C47 | C48 | C50 | 119.9° | 120.0° |
| H64 | C47 | H65 | 109.5° | 109.4° |
| C49 | C48 | C50 | 119.6° | 120.0° |
| C48 | C49 | C51 | 120.0° | 120.0° |
| C48 | C49 | H66 | 120.0° | 120.0° |
| C48 | C50 | C52 | 120.3° | 120.1° |
| C48 | C50 | H67 | 119.9° | 120.0° |
| C51 | C49 | H66 | 120.0° | 120.0° |
| C49 | C51 | C53 | 120.1° | 120.0° |
| C49 | C51 | H68 | 119.9° | 120.0° |
| C52 | C50 | H67 | 119.9° | 119.9° |
| C50 | C52 | C53 | 119.9° | 120.0° |
| C50 | C52 | H69 | 120.1° | 120.0° |
| C53 | C51 | H68 | 119.9° | 120.0° |
| C51 | C53 | C52 | 120.0° | 120.0° |
| C51 | C53 | H70 | 120.0° | 120.0° |
| C53 | C52 | H69 | 120.1° | 120.0° |
| C52 | C53 | H70 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | H1 | C46 | 180.0° | 179.8° |
| N1 | C1 | C2 | C3 | 121.5° | 119.8° |
| N1 | C1 | C2 | H2 | 121.3° | 119.6° |
| N1 | C1 | C3 | H2 | 118.9° | 120.5° |
| N1 | C1 | C2 | O1 | 161.2° | 23.6° |
| N1 | C1 | C3 | C4 | 63.9° | 51.9° |
| N1 | C1 | C3 | H3 | 56.6° | 68.0° |
| N1 | C1 | C3 | H4 | 175.5° | 172.0° |
| C1 | N1 | C46 | C45 | 169.5° | 179.9° |
| C1 | N1 | C46 | O6 | 7.4° | 0.2° |
| N1 | C1 | C2 | N5 | 20.1° | 156.5° |
| H1 | N1 | C1 | C2 | 119.8° | 89.8° |
| H1 | N1 | C1 | C3 | 1.2° | 150.5° |
| H1 | N1 | C1 | H2 | 119.5° | 29.9° |
| H1 | N1 | C46 | C45 | 10.5° | 0.3° |
| H1 | N1 | C46 | O6 | 172.6° | 179.7° |
| C2 | C1 | C3 | H2 | 117.1° | 120.5° |
| C1 | C2 | O1 | N5 | 178.7° | 179.9° |
| C2 | C1 | C3 | C4 | 172.1° | 171.0° |
| C2 | C1 | C3 | H3 | 67.3° | 51.1° |
| C2 | C1 | C3 | H4 | 51.5° | 69.0° |
| C1 | C2 | N5 | C7 | 169.2° | 179.9° |
| C1 | C2 | N5 | H14 | 10.8° | 0.1° |
| C2 | C1 | N1 | C46 | 60.2° | 90.4° |
| C3 | C1 | C2 | O1 | 77.3° | 143.3° |
| C1 | C3 | C4 | H3 | 120.6° | 119.9° |
| C1 | C3 | C4 | H4 | 120.6° | 120.0° |
| C1 | C3 | H3 | H4 | 118.2° | 120.0° |
| C1 | C3 | C4 | C5 | 176.0° | 180.0° |
| C1 | C3 | C4 | H5 | 55.8° | 60.0° |
| C1 | C3 | C4 | H6 | 63.9° | 60.0° |
| C3 | C1 | N1 | C46 | 178.9° | 29.4° |
| C3 | C1 | C2 | N5 | 101.5° | 36.7° |
| H2 | C1 | C2 | O1 | 39.9° | 96.1° |
| H2 | C1 | C3 | C4 | 55.0° | 68.5° |
| H2 | C1 | C3 | H3 | 175.6° | 171.5° |
| H2 | C1 | C3 | H4 | 65.6° | 51.5° |
| H2 | C1 | N1 | C46 | 60.5° | 150.0° |
| H2 | C1 | C2 | N5 | 141.4° | 83.9° |
| O1 | C2 | N5 | C7 | 9.5° | 0.2° |
| O1 | C2 | N5 | H14 | 170.5° | 179.9° |
| C4 | C3 | H3 | H4 | 118.2° | 120.0° |
| C3 | C4 | C5 | H5 | 120.1° | 119.9° |
| C3 | C4 | C5 | H6 | 120.2° | 120.0° |
| C3 | C4 | H5 | H6 | 119.6° | 120.0° |
| C3 | C4 | C5 | N2 | 179.2° | 180.0° |
| C3 | C4 | C5 | H7 | 58.9° | 60.0° |
| C3 | C4 | C5 | H8 | 60.5° | 60.0° |
| H3 | C3 | C4 | C5 | 63.4° | 60.1° |
| H3 | C3 | C4 | H5 | 176.4° | 179.9° |
| H3 | C3 | C4 | H6 | 56.7° | 59.9° |
| H4 | C3 | C4 | C5 | 55.4° | 60.0° |
| H4 | C3 | C4 | H5 | 64.8° | 60.0° |
| H4 | C3 | C4 | H6 | 175.5° | 180.0° |
| C5 | C4 | H5 | H6 | 119.6° | 120.1° |
| C4 | C5 | N2 | H7 | 120.3° | 120.0° |
| C4 | C5 | N2 | H8 | 120.3° | 120.1° |
| C4 | C5 | H7 | H8 | 119.1° | 120.0° |
| C4 | C5 | N2 | C6 | 172.6° | 180.0° |
| C4 | C5 | N2 | H9 | 7.4° | 0.0° |
| H5 | C4 | C5 | N2 | 60.6° | 60.1° |
| H5 | C4 | C5 | H7 | 179.1° | 179.9° |
| H5 | C4 | C5 | H8 | 59.7° | 60.0° |
| H6 | C4 | C5 | N2 | 59.1° | 60.0° |
| H6 | C4 | C5 | H7 | 61.2° | 60.0° |
| H6 | C4 | C5 | H8 | 179.4° | 179.9° |
| N2 | C5 | H7 | H8 | 119.1° | 120.0° |
| C5 | N2 | C6 | H9 | 180.0° | 180.0° |
| C5 | N2 | C6 | N3 | 0.3° | 0.0° |
| C5 | N2 | C6 | N4 | 179.7° | 180.0° |
| H7 | C5 | N2 | C6 | 67.1° | 60.0° |
| H7 | C5 | N2 | H9 | 112.9° | 120.0° |
| H8 | C5 | N2 | C6 | 52.3° | 60.0° |
| H8 | C5 | N2 | H9 | 127.7° | 120.0° |
| N2 | C6 | N3 | N4 | 180.0° | 180.0° |
| N2 | C6 | N3 | H10 | 180.0° | 0.0° |
| N2 | C6 | N3 | H11 | 0.0° | 180.0° |
| N2 | C6 | N4 | H12 | 179.9° | 179.9° |
| N2 | C6 | N4 | H13 | 0.0° | 0.0° |
| H9 | N2 | C6 | N3 | 179.8° | 180.0° |
| H9 | N2 | C6 | N4 | 0.3° | 0.0° |
| C6 | N3 | H10 | H11 | 180.0° | 180.0° |
| N3 | C6 | N4 | H12 | 0.0° | 0.0° |
| N3 | C6 | N4 | H13 | 180.0° | 179.9° |
| N4 | C6 | N3 | H10 | 0.0° | 180.0° |
| N4 | C6 | N3 | H11 | 180.0° | 0.0° |
| C6 | N4 | H12 | H13 | 179.9° | 179.9° |
| C7 | N5 | H14 | C2 | 180.0° | 179.9° |
| N5 | C7 | C8 | C9 | 124.7° | 119.8° |
| N5 | C7 | C8 | H15 | 118.6° | 119.9° |
| N5 | C7 | C9 | H15 | 117.5° | 120.4° |
| N5 | C7 | C8 | O2 | 121.0° | 22.3° |
| N5 | C7 | C9 | C10 | 53.6° | 65.0° |
| N5 | C7 | C9 | H16 | 67.1° | 55.0° |
| N5 | C7 | C9 | H17 | 174.2° | 175.0° |
| N5 | C7 | C8 | N9 | 59.9° | 157.7° |
| H14 | N5 | C7 | C8 | 103.1° | 89.5° |
| H14 | N5 | C7 | C9 | 21.9° | 30.3° |
| H14 | N5 | C7 | H15 | 138.8° | 150.7° |
| C8 | C7 | C9 | H15 | 116.7° | 120.3° |
| C7 | C8 | O2 | N9 | 179.1° | 180.0° |
| C8 | C7 | C9 | C10 | 179.4° | 175.7° |
| C8 | C7 | C9 | H16 | 58.7° | 64.3° |
| C8 | C7 | C9 | H17 | 60.0° | 55.7° |
| C7 | C8 | N9 | C24 | 169.6° | 179.9° |
| C7 | C8 | N9 | H37 | 10.4° | 0.2° |
| C8 | C7 | N5 | C2 | 76.9° | 90.4° |
| C9 | C7 | C8 | O2 | 114.3° | 97.5° |
| C7 | C9 | C10 | H16 | 120.7° | 120.0° |
| C7 | C9 | C10 | H17 | 120.7° | 120.0° |
| C7 | C9 | H16 | H17 | 117.9° | 120.0° |
| C7 | C9 | C10 | C11 | 179.7° | NaN° |
| C7 | C9 | C10 | H18 | 60.3° | 60.0° |
| C7 | C9 | C10 | H19 | 59.6° | 60.0° |
| C9 | C7 | C8 | N9 | 64.8° | 82.5° |
| C9 | C7 | N5 | C2 | 158.1° | 149.8° |
| H15 | C7 | C8 | O2 | 2.4° | 142.1° |
| H15 | C7 | C9 | C10 | 64.0° | 55.4° |
| H15 | C7 | C9 | H16 | 175.3° | 175.3° |
| H15 | C7 | C9 | H17 | 56.7° | 64.6° |
| H15 | C7 | C8 | N9 | 178.5° | 37.8° |
| H15 | C7 | N5 | C2 | 41.2° | 29.4° |
| O2 | C8 | N9 | C24 | 9.4° | 0.1° |
| O2 | C8 | N9 | H37 | 170.5° | 179.9° |
| C10 | C9 | H16 | H17 | 117.9° | 120.0° |
| C9 | C10 | C11 | H18 | 120.1° | 120.0° |
| C9 | C10 | C11 | H19 | 120.1° | 120.0° |
| C9 | C10 | H18 | H19 | 119.7° | 120.0° |
| C9 | C10 | C11 | N6 | 177.5° | 180.0° |
| C9 | C10 | C11 | H20 | 62.2° | 60.0° |
| C9 | C10 | C11 | H21 | 57.2° | 59.9° |
| H16 | C9 | C10 | C11 | 59.0° | 60.0° |
| H16 | C9 | C10 | H18 | 179.0° | 180.0° |
| H16 | C9 | C10 | H19 | 61.1° | 60.0° |
| H17 | C9 | C10 | C11 | 59.7° | 60.0° |
| H17 | C9 | C10 | H18 | 60.4° | 59.9° |
| H17 | C9 | C10 | H19 | 179.8° | NaN° |
| C11 | C10 | H18 | H19 | 119.7° | 120.0° |
| C10 | C11 | N6 | H20 | 120.3° | 119.9° |
| C10 | C11 | N6 | H21 | 120.3° | 120.0° |
| C10 | C11 | H20 | H21 | 119.1° | 120.0° |
| C10 | C11 | N6 | C12 | 80.9° | 180.0° |
| C10 | C11 | N6 | H22 | 99.1° | 0.0° |
| H18 | C10 | C11 | N6 | 57.5° | 60.1° |
| H18 | C10 | C11 | H20 | 177.7° | 180.0° |
| H18 | C10 | C11 | H21 | 62.9° | 60.0° |
| H19 | C10 | C11 | N6 | 62.4° | 60.0° |
| H19 | C10 | C11 | H20 | 57.9° | 60.0° |
| H19 | C10 | C11 | H21 | 177.3° | 180.0° |
| N6 | C11 | H20 | H21 | 119.0° | 120.1° |
| C11 | N6 | C12 | H22 | 180.0° | 180.0° |
| C11 | N6 | C12 | N7 | 0.7° | 0.1° |
| C11 | N6 | C12 | N8 | 179.2° | 180.0° |
| H20 | C11 | N6 | C12 | 39.4° | 60.0° |
| H20 | C11 | N6 | H22 | 140.6° | 120.0° |
| H21 | C11 | N6 | C12 | 158.7° | 60.0° |
| H21 | C11 | N6 | H22 | 21.3° | 120.0° |
| N6 | C12 | N7 | N8 | 179.9° | 179.9° |
| N6 | C12 | N7 | H23 | 179.9° | 0.1° |
| N6 | C12 | N7 | H24 | 0.1° | 180.0° |
| N6 | C12 | N8 | H25 | 179.9° | 180.0° |
| N6 | C12 | N8 | H26 | 0.1° | 0.0° |
| H22 | N6 | C12 | N7 | 179.3° | 180.0° |
| H22 | N6 | C12 | N8 | 0.8° | 0.0° |
| C12 | N7 | H23 | H24 | 180.0° | 179.9° |
| N7 | C12 | N8 | H25 | 0.0° | 0.1° |
| N7 | C12 | N8 | H26 | 180.0° | 180.0° |
| N8 | C12 | N7 | H23 | 0.0° | 180.0° |
| N8 | C12 | N7 | H24 | 180.0° | 0.1° |
| C12 | N8 | H25 | H26 | 180.0° | 180.0° |
| C18 | C19 | C20 | H31 | 180.0° | 179.9° |
| C19 | C18 | C17 | H30 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.5° | 0.1° |
| C19 | C18 | C17 | C16 | 179.5° | 180.0° |
| C19 | C18 | C17 | C22 | 0.0° | 0.3° |
| C18 | C19 | C20 | H32 | 179.5° | 180.0° |
| C20 | C19 | C18 | C17 | 0.6° | 0.0° |
| C19 | C20 | C21 | H32 | 180.0° | 179.9° |
| C19 | C20 | C21 | C22 | 0.1° | 0.2° |
| C20 | C19 | C18 | H30 | 179.4° | 179.9° |
| C19 | C20 | C21 | H33 | 179.9° | 180.0° |
| C18 | C17 | C16 | C22 | 179.5° | 179.7° |
| C18 | C17 | C22 | C21 | 0.6° | 0.6° |
| C18 | C17 | C16 | C15 | 178.9° | 180.0° |
| C18 | C17 | C22 | C13 | 179.7° | 179.8° |
| C18 | C17 | C16 | H29 | 1.1° | 0.1° |
| C17 | C18 | C19 | H31 | 179.4° | 179.9° |
| C20 | C21 | C22 | C17 | 0.6° | 0.5° |
| C20 | C21 | C22 | H33 | 180.0° | 179.8° |
| C20 | C21 | C22 | C13 | 179.7° | 179.7° |
| C21 | C20 | C19 | H31 | 179.5° | 180.0° |
| C16 | C17 | C22 | C21 | 178.9° | 179.7° |
| C17 | C16 | C15 | H29 | 180.0° | 179.9° |
| C16 | C17 | C22 | C13 | 0.1° | 0.5° |
| C17 | C16 | C15 | C14 | 0.4° | 0.0° |
| C17 | C16 | C15 | H28 | 179.6° | 179.9° |
| C16 | C17 | C18 | H30 | 0.5° | 0.1° |
| C17 | C22 | C21 | C13 | 179.1° | 179.2° |
| C22 | C17 | C16 | C15 | 0.7° | 0.3° |
| C17 | C22 | C13 | C14 | 1.3° | 0.5° |
| C17 | C22 | C13 | H27 | 178.7° | 179.8° |
| C22 | C17 | C16 | H29 | 179.3° | 179.8° |
| C22 | C17 | C18 | H30 | 180.0° | 179.8° |
| C17 | C22 | C21 | H33 | 179.4° | 179.7° |
| C21 | C22 | C13 | C14 | 177.8° | 179.7° |
| C21 | C22 | C13 | H27 | 2.2° | 0.6° |
| C22 | C21 | C20 | H32 | 179.9° | 179.7° |
| C16 | C15 | C14 | H28 | 180.0° | 179.9° |
| C16 | C15 | C14 | C13 | 0.7° | 0.0° |
| C16 | C15 | C14 | C23 | 177.9° | 179.9° |
| C22 | C13 | C14 | C15 | 1.5° | 0.2° |
| C22 | C13 | C14 | H27 | 180.0° | 179.7° |
| C22 | C13 | C14 | C23 | 177.0° | 179.8° |
| C13 | C22 | C21 | H33 | 0.3° | 0.5° |
| C15 | C14 | C13 | C23 | 178.6° | 180.0° |
| C15 | C14 | C23 | C24 | 130.2° | 90.0° |
| C15 | C14 | C13 | H27 | 178.5° | 180.0° |
| C14 | C15 | C16 | H29 | 179.6° | 179.9° |
| C15 | C14 | C23 | H34 | 9.1° | 30.0° |
| C15 | C14 | C23 | H35 | 108.7° | 150.0° |
| C13 | C14 | C23 | C24 | 48.3° | 90.0° |
| C13 | C14 | C15 | H28 | 179.3° | 179.9° |
| C13 | C14 | C23 | H34 | 169.4° | 150.0° |
| C13 | C14 | C23 | H35 | 72.8° | 30.0° |
| C14 | C23 | C24 | H34 | 121.1° | 120.0° |
| C14 | C23 | C24 | H35 | 121.1° | 120.0° |
| C14 | C23 | C24 | N9 | 32.9° | 60.5° |
| C14 | C23 | C24 | C25 | 93.9° | 179.5° |
| C23 | C14 | C13 | H27 | 3.0° | 0.1° |
| C23 | C14 | C15 | H28 | 2.1° | 0.1° |
| C14 | C23 | H34 | H35 | 116.5° | 120.0° |
| C14 | C23 | C24 | H36 | 150.0° | 59.8° |
| C23 | C24 | N9 | C25 | 124.6° | 119.7° |
| C23 | C24 | N9 | H36 | 116.5° | 120.4° |
| C23 | C24 | C25 | H36 | 115.9° | 120.5° |
| C23 | C24 | C25 | O3 | 68.2° | 144.3° |
| C24 | C23 | H34 | H35 | 116.6° | 120.0° |
| C23 | C24 | N9 | H37 | 118.4° | 149.1° |
| C23 | C24 | N9 | C8 | 61.6° | 30.8° |
| C23 | C24 | C25 | N10 | 110.8° | 35.8° |
| N9 | C24 | C25 | H36 | 119.4° | 119.8° |
| N9 | C24 | C25 | O3 | 167.1° | 24.6° |
| N9 | C24 | C23 | H34 | 88.2° | 179.5° |
| N9 | C24 | C23 | H35 | 154.0° | 59.5° |
| C24 | N9 | H37 | C8 | 180.0° | 180.0° |
| N9 | C24 | C25 | N10 | 13.9° | 155.5° |
| C24 | C25 | O3 | N10 | 179.0° | 179.9° |
| C25 | C24 | C23 | H34 | 145.0° | 60.5° |
| C25 | C24 | C23 | H35 | 27.1° | 59.5° |
| C25 | C24 | N9 | H37 | 6.2° | 91.2° |
| C24 | C25 | N10 | C37 | 170.7° | 179.9° |
| C24 | C25 | N10 | H48 | 9.3° | 0.1° |
| C25 | C24 | N9 | C8 | 173.8° | 88.9° |
| O3 | C25 | C24 | H36 | 47.7° | 95.2° |
| O3 | C25 | N10 | C37 | 8.3° | 0.2° |
| O3 | C25 | N10 | H48 | 171.7° | 179.8° |
| H28 | C15 | C16 | H29 | 0.4° | 0.0° |
| H30 | C18 | C19 | H31 | 0.6° | 0.0° |
| H31 | C19 | C20 | H32 | 0.5° | 0.1° |
| H32 | C20 | C21 | H33 | 0.1° | 0.1° |
| H34 | C23 | C24 | H36 | 28.9° | 60.2° |
| H35 | C23 | C24 | H36 | 88.9° | 179.9° |
| H36 | C24 | N9 | H37 | 125.1° | 28.7° |
| H36 | C24 | N9 | C8 | 54.9° | 151.2° |
| H36 | C24 | C25 | N10 | 133.3° | 84.8° |
| C31 | C32 | C33 | H42 | 180.0° | 179.9° |
| C32 | C31 | C30 | H41 | 180.0° | 180.0° |
| C31 | C32 | C33 | C34 | 0.8° | 0.0° |
| C32 | C31 | C30 | C29 | 179.1° | 180.0° |
| C32 | C31 | C30 | C35 | 1.4° | 0.3° |
| C31 | C32 | C33 | H43 | 179.2° | 180.0° |
| C33 | C32 | C31 | C30 | 0.1° | 0.1° |
| C32 | C33 | C34 | H43 | 180.0° | 180.0° |
| C32 | C33 | C34 | C35 | 0.4° | 0.3° |
| C33 | C32 | C31 | H41 | 179.9° | 179.9° |
| C32 | C33 | C34 | H44 | 179.6° | 180.0° |
| C31 | C30 | C29 | C35 | 179.5° | 179.7° |
| C31 | C30 | C35 | C34 | 1.8° | 0.6° |
| C31 | C30 | C29 | C28 | 179.4° | 180.0° |
| C31 | C30 | C35 | C26 | 177.5° | 179.8° |
| C31 | C30 | C29 | H40 | 0.6° | 0.0° |
| C30 | C31 | C32 | H42 | 179.9° | 179.9° |
| C33 | C34 | C35 | C30 | 0.9° | 0.6° |
| C33 | C34 | C35 | H44 | 180.0° | 179.7° |
| C33 | C34 | C35 | C26 | 178.4° | 179.7° |
| C34 | C33 | C32 | H42 | 179.2° | 179.9° |
| C29 | C30 | C35 | C34 | 178.7° | 179.7° |
| C30 | C29 | C28 | H40 | 180.0° | 180.0° |
| C29 | C30 | C35 | C26 | 2.0° | 0.5° |
| C30 | C29 | C28 | C27 | 1.9° | 0.0° |
| C30 | C29 | C28 | H39 | 178.1° | 180.0° |
| C29 | C30 | C31 | H41 | 0.9° | 0.0° |
| C30 | C35 | C34 | C26 | 179.3° | 179.2° |
| C35 | C30 | C29 | C28 | 1.1° | 0.3° |
| C30 | C35 | C26 | C27 | 4.3° | 0.5° |
| C30 | C35 | C26 | H38 | 175.7° | 179.7° |
| C35 | C30 | C29 | H40 | 178.9° | 179.8° |
| C35 | C30 | C31 | H41 | 178.6° | 179.8° |
| C30 | C35 | C34 | H44 | 179.1° | 179.7° |
| C34 | C35 | C26 | C27 | 176.4° | 179.7° |
| C34 | C35 | C26 | H38 | 3.6° | 0.6° |
| C35 | C34 | C33 | H43 | 179.6° | 179.7° |
| C29 | C28 | C27 | H39 | 180.0° | 180.0° |
| C29 | C28 | C27 | C26 | 0.3° | 0.0° |
| C29 | C28 | C27 | C36 | 178.5° | 179.9° |
| C35 | C26 | C27 | C28 | 3.5° | 0.3° |
| C35 | C26 | C27 | H38 | 180.0° | 179.7° |
| C35 | C26 | C27 | C36 | 175.4° | 179.8° |
| C26 | C35 | C34 | H44 | 1.6° | 0.5° |
| C28 | C27 | C26 | C36 | 178.9° | 179.9° |
| C28 | C27 | C36 | C37 | 91.9° | 90.0° |
| C28 | C27 | C26 | H38 | 176.5° | 180.0° |
| C27 | C28 | C29 | H40 | 178.1° | 180.0° |
| C28 | C27 | C36 | H45 | 147.1° | 29.9° |
| C28 | C27 | C36 | H46 | 29.1° | 150.0° |
| C26 | C27 | C36 | C37 | 89.3° | 90.0° |
| C26 | C27 | C28 | H39 | 179.7° | 180.0° |
| C26 | C27 | C36 | H45 | 31.7° | 150.0° |
| C26 | C27 | C36 | H46 | 149.8° | 29.9° |
| C27 | C36 | C37 | H45 | 121.0° | 120.0° |
| C27 | C36 | C37 | H46 | 121.0° | 120.0° |
| C27 | C36 | C37 | N10 | 155.9° | 65.0° |
| C27 | C36 | C37 | C38 | 37.6° | 175.7° |
| C36 | C27 | C26 | H38 | 4.6° | 0.1° |
| C36 | C27 | C28 | H39 | 1.5° | 0.1° |
| C27 | C36 | H45 | H46 | 117.0° | 120.0° |
| C27 | C36 | C37 | H47 | 83.0° | 55.3° |
| C36 | C37 | N10 | C38 | 120.1° | 119.8° |
| C36 | C37 | N10 | H47 | 120.4° | 120.3° |
| C36 | C37 | C38 | H47 | 120.5° | 120.3° |
| C36 | C37 | C38 | O4 | 62.5° | 98.4° |
| C37 | C36 | H45 | H46 | 116.9° | 120.0° |
| C36 | C37 | N10 | H48 | 105.0° | 31.2° |
| C36 | C37 | N10 | C25 | 75.0° | 148.9° |
| C36 | C37 | C38 | N11 | 117.3° | 81.6° |
| N10 | C37 | C38 | H47 | 120.1° | 119.9° |
| N10 | C37 | C38 | O4 | 56.9° | 21.4° |
| N10 | C37 | C36 | H45 | 35.0° | 175.0° |
| N10 | C37 | C36 | H46 | 83.1° | 55.0° |
| C37 | N10 | H48 | C25 | 180.0° | 180.0° |
| N10 | C37 | C38 | N11 | 123.2° | 158.6° |
| C37 | C38 | O4 | N11 | 179.8° | 180.0° |
| C38 | C37 | C36 | H45 | 83.4° | 55.7° |
| C38 | C37 | C36 | H46 | 158.6° | 64.3° |
| C38 | C37 | N10 | H48 | 15.0° | 88.6° |
| C37 | C38 | N11 | C39 | 170.9° | 179.9° |
| C37 | C38 | N11 | H49 | 9.1° | 0.1° |
| C38 | C37 | N10 | C25 | 165.0° | 91.4° |
| O4 | C38 | C37 | H47 | 177.0° | 141.3° |
| O4 | C38 | N11 | C39 | 9.3° | 0.1° |
| O4 | C38 | N11 | H49 | 170.8° | 179.9° |
| H39 | C28 | C29 | H40 | 1.9° | 0.0° |
| H41 | C31 | C32 | H42 | 0.1° | 0.0° |
| H42 | C32 | C33 | H43 | 0.8° | 0.1° |
| H43 | C33 | C34 | H44 | 0.4° | 0.0° |
| H45 | C36 | C37 | H47 | 156.0° | 64.7° |
| H46 | C36 | C37 | H47 | 38.0° | 175.3° |
| H47 | C37 | N10 | H48 | 134.5° | 151.4° |
| H47 | C37 | N10 | C25 | 45.5° | 28.6° |
| H47 | C37 | C38 | N11 | 3.2° | 38.7° |
| C39 | N11 | H49 | C38 | 180.0° | 180.0° |
| N11 | C39 | C40 | C41 | 139.4° | 119.7° |
| N11 | C39 | C40 | H50 | 110.9° | 119.8° |
| N11 | C39 | C41 | H50 | 108.4° | 120.5° |
| N11 | C39 | C40 | O5 | 168.0° | 23.3° |
| N11 | C39 | C41 | C42 | 67.5° | 53.3° |
| N11 | C39 | C41 | H51 | 171.1° | 66.7° |
| N11 | C39 | C41 | H52 | 53.9° | 173.3° |
| N11 | C39 | C40 | N15 | 15.5° | 156.7° |
| H49 | N11 | C39 | C40 | 146.5° | 91.7° |
| H49 | N11 | C39 | C41 | 72.0° | 148.6° |
| H49 | N11 | C39 | H50 | 36.0° | 28.0° |
| C40 | C39 | C41 | H50 | 109.6° | 120.5° |
| C39 | C40 | O5 | N15 | 176.3° | 180.0° |
| C40 | C39 | C41 | C42 | 74.5° | 172.3° |
| C40 | C39 | C41 | H51 | 46.9° | 52.3° |
| C40 | C39 | C41 | H52 | 164.1° | 67.7° |
| C39 | C40 | N15 | C45 | 174.0° | 179.9° |
| C39 | C40 | N15 | H62 | 5.9° | 0.2° |
| C40 | C39 | N11 | C38 | 33.4° | 88.3° |
| C41 | C39 | C40 | O5 | 28.6° | 143.0° |
| C39 | C41 | C42 | H51 | 121.4° | 120.0° |
| C39 | C41 | C42 | H52 | 121.4° | 119.9° |
| C39 | C41 | H51 | H52 | 115.4° | 119.9° |
| C39 | C41 | C42 | C43 | 58.6° | 180.0° |
| C39 | C41 | C42 | H53 | 179.2° | 60.0° |
| C39 | C41 | C42 | H54 | 61.9° | 60.0° |
| C41 | C39 | N11 | C38 | 108.0° | 31.4° |
| C41 | C39 | C40 | N15 | 154.9° | 37.0° |
| H50 | C39 | C40 | O5 | 81.1° | 96.4° |
| H50 | C39 | C41 | C42 | 175.9° | 67.3° |
| H50 | C39 | C41 | H51 | 62.7° | 172.7° |
| H50 | C39 | C41 | H52 | 54.4° | 52.7° |
| H50 | C39 | N11 | C38 | 144.0° | 152.0° |
| H50 | C39 | C40 | N15 | 95.4° | 83.5° |
| O5 | C40 | N15 | C45 | 2.4° | 0.2° |
| O5 | C40 | N15 | H62 | 177.7° | 179.8° |
| C42 | C41 | H51 | H52 | 115.5° | 120.1° |
| C41 | C42 | C43 | H53 | 120.6° | 120.0° |
| C41 | C42 | C43 | H54 | 120.6° | 120.1° |
| C41 | C42 | H53 | H54 | 118.2° | 120.0° |
| C41 | C42 | C43 | N12 | 164.7° | 180.0° |
| C41 | C42 | C43 | H55 | 75.0° | 60.1° |
| C41 | C42 | C43 | H56 | 44.5° | 59.9° |
| H51 | C41 | C42 | C43 | 62.8° | 60.0° |
| H51 | C41 | C42 | H53 | 57.8° | 180.0° |
| H51 | C41 | C42 | H54 | 176.7° | 60.0° |
| H52 | C41 | C42 | C43 | 180.0° | 60.0° |
| H52 | C41 | C42 | H53 | 59.4° | 59.9° |
| H52 | C41 | C42 | H54 | 59.5° | 179.9° |
| C43 | C42 | H53 | H54 | 118.2° | 120.0° |
| C42 | C43 | N12 | H55 | 120.2° | 120.0° |
| C42 | C43 | N12 | H56 | 120.2° | 120.1° |
| C42 | C43 | H55 | H56 | 119.3° | 120.0° |
| C42 | C43 | N12 | C44 | 113.6° | 179.9° |
| C42 | C43 | N12 | H57 | 66.4° | 0.0° |
| H53 | C42 | C43 | N12 | 44.1° | 60.0° |
| H53 | C42 | C43 | H55 | 164.4° | 180.0° |
| H53 | C42 | C43 | H56 | 76.1° | 60.0° |
| H54 | C42 | C43 | N12 | 74.7° | 60.0° |
| H54 | C42 | C43 | H55 | 45.5° | 60.0° |
| H54 | C42 | C43 | H56 | 165.1° | NaN° |
| N12 | C43 | H55 | H56 | 119.4° | 120.0° |
| C43 | N12 | C44 | H57 | 180.0° | 179.9° |
| C43 | N12 | C44 | N13 | 0.8° | 0.0° |
| C43 | N12 | C44 | N14 | 179.3° | 180.0° |
| H55 | C43 | N12 | C44 | 126.2° | 59.9° |
| H55 | C43 | N12 | H57 | 53.8° | 120.0° |
| H56 | C43 | N12 | C44 | 6.6° | 60.0° |
| H56 | C43 | N12 | H57 | 173.4° | 120.1° |
| N12 | C44 | N13 | N14 | 179.9° | 180.0° |
| N12 | C44 | N13 | H58 | 179.9° | 0.0° |
| N12 | C44 | N13 | H59 | 0.1° | 180.0° |
| N12 | C44 | N14 | H60 | 179.9° | 180.0° |
| N12 | C44 | N14 | H61 | 0.1° | 0.1° |
| H57 | N12 | C44 | N13 | 179.2° | 180.0° |
| H57 | N12 | C44 | N14 | 0.7° | 0.1° |
| C44 | N13 | H58 | H59 | 180.0° | 180.0° |
| N13 | C44 | N14 | H60 | 0.0° | 0.0° |
| N13 | C44 | N14 | H61 | 180.0° | 180.0° |
| N14 | C44 | N13 | H58 | 0.0° | 179.9° |
| N14 | C44 | N13 | H59 | 180.0° | 0.0° |
| C44 | N14 | H60 | H61 | 180.0° | 179.9° |
| C45 | N15 | H62 | C40 | 180.0° | 180.0° |
| N15 | C45 | C46 | C47 | 122.0° | 119.8° |
| N15 | C45 | C46 | H63 | 120.4° | 119.8° |
| N15 | C45 | C47 | H63 | 120.8° | 120.4° |
| N15 | C45 | C46 | O6 | 0.4° | 23.1° |
| N15 | C45 | C47 | C48 | 44.8° | 65.0° |
| N15 | C45 | C47 | H64 | 76.4° | 55.0° |
| N15 | C45 | C47 | H65 | 166.1° | 175.0° |
| N15 | C45 | C46 | N1 | 177.3° | 156.9° |
| H62 | N15 | C45 | C46 | 42.4° | 89.5° |
| H62 | N15 | C45 | C47 | 77.8° | 30.3° |
| H62 | N15 | C45 | H63 | 162.1° | 150.7° |
| C46 | C45 | C47 | H63 | 117.6° | 120.3° |
| C45 | C46 | O6 | N1 | 176.7° | 180.0° |
| C46 | C45 | C47 | C48 | 166.4° | 175.7° |
| C46 | C45 | C47 | H64 | 45.2° | 64.3° |
| C46 | C45 | C47 | H65 | 72.3° | 55.7° |
| C46 | C45 | N15 | C40 | 137.5° | 90.5° |
| C47 | C45 | C46 | O6 | 121.7° | 96.7° |
| C45 | C47 | C48 | H64 | 121.3° | 120.0° |
| C45 | C47 | C48 | H65 | 121.3° | 120.0° |
| C45 | C47 | H64 | H65 | 115.9° | 120.0° |
| C45 | C47 | C48 | C49 | 65.5° | 90.0° |
| C45 | C47 | C48 | C50 | 119.6° | 90.3° |
| C47 | C45 | C46 | N1 | 55.3° | 83.3° |
| C47 | C45 | N15 | C40 | 102.2° | 149.7° |
| H63 | C45 | C46 | O6 | 120.7° | 142.9° |
| H63 | C45 | C47 | C48 | 76.0° | 55.4° |
| H63 | C45 | C47 | H64 | 162.7° | 175.4° |
| H63 | C45 | C47 | H65 | 45.3° | 64.6° |
| H63 | C45 | C46 | N1 | 62.3° | 37.1° |
| H63 | C45 | N15 | C40 | 17.9° | 29.3° |
| C48 | C47 | H64 | H65 | 115.9° | 120.0° |
| C47 | C48 | C49 | C50 | 175.0° | 179.7° |
| C47 | C48 | C49 | C51 | 175.2° | 180.0° |
| C47 | C48 | C49 | H66 | 4.8° | 0.1° |
| C47 | C48 | C50 | C52 | 175.5° | 180.0° |
| C47 | C48 | C50 | H67 | 4.5° | 0.0° |
| H64 | C47 | C48 | C49 | 173.3° | 30.0° |
| H64 | C47 | C48 | C50 | 1.7° | 149.7° |
| H65 | C47 | C48 | C49 | 55.8° | 150.0° |
| H65 | C47 | C48 | C50 | 119.2° | 29.7° |
| C48 | C49 | C51 | H66 | 180.0° | 179.9° |
| C49 | C48 | C50 | C52 | 0.4° | 0.3° |
| C49 | C48 | C50 | H67 | 179.5° | 179.7° |
| C48 | C49 | C51 | C53 | 0.2° | 0.1° |
| C48 | C49 | C51 | H68 | 179.8° | 179.9° |
| C50 | C48 | C49 | C51 | 0.2° | 0.3° |
| C50 | C48 | C49 | H66 | 179.8° | 179.8° |
| C48 | C50 | C52 | H67 | 180.0° | 180.0° |
| C48 | C50 | C52 | C53 | 0.7° | 0.1° |
| C48 | C50 | C52 | H69 | 179.3° | 179.9° |
| C49 | C51 | C53 | H68 | 180.0° | 180.0° |
| C49 | C51 | C53 | C52 | 0.4° | 0.2° |
| C49 | C51 | C53 | H70 | 179.6° | 180.0° |
| H66 | C49 | C51 | C53 | 179.8° | 180.0° |
| H66 | C49 | C51 | H68 | 0.1° | 0.0° |
| C50 | C52 | C53 | C51 | 0.7° | 0.1° |
| C50 | C52 | C53 | H69 | 180.0° | 179.8° |
| C50 | C52 | C53 | H70 | 179.3° | 180.0° |
| H67 | C50 | C52 | C53 | 179.3° | 179.9° |
| H67 | C50 | C52 | H69 | 0.7° | 0.1° |
| C51 | C53 | C52 | H70 | 180.0° | 179.9° |
| C51 | C53 | C52 | H69 | 179.3° | 179.7° |
| H68 | C51 | C53 | C52 | 179.6° | 179.8° |
| H68 | C51 | C53 | H70 | 0.4° | 0.0° |
| H69 | C52 | C53 | H70 | 0.7° | 0.2° |
