PRD_000505
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | doub | 1.33Å | 1.42Å | Aromatic |
| N1 | C6 | sing | 1.31Å | 1.36Å | Aromatic |
| C1 | C2 | sing | 1.48Å | 1.51Å | |
| C1 | C3 | sing | 1.40Å | 1.46Å | Aromatic |
| C2 | O1 | doub | 1.22Å | 1.25Å | |
| C3 | O2 | sing | 1.36Å | 1.33Å | |
| C3 | C4 | doub | 1.39Å | 1.45Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.43Å | Aromatic |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| O2 | H2 | sing | 0.97Å | 0.95Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| N2 | C7 | sing | 1.47Å | 1.42Å | |
| N2 | H5 | sing | 0.97Å | 1.00Å | |
| C7 | C8 | sing | 1.50Å | 1.58Å | |
| C7 | C9 | sing | 1.53Å | 1.55Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | O3 | doub | 1.21Å | 1.22Å | |
| C9 | O4 | sing | 1.45Å | 1.47Å | |
| C9 | C10 | sing | 1.53Å | 1.57Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| N3 | C11 | sing | 1.48Å | 1.50Å | |
| C11 | C12 | sing | 1.51Å | 1.57Å | |
| C11 | C13 | sing | 1.53Å | 1.54Å | |
| C12 | O5 | doub | 1.21Å | 1.26Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| N3 | H11 | sing | 0.97Å | 1.00Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| N4 | C15 | sing | 1.46Å | 1.51Å | |
| N4 | C19 | sing | 1.46Å | 1.49Å | |
| C15 | C16 | sing | 1.51Å | 1.58Å | |
| C15 | C17 | sing | 1.53Å | 1.53Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C16 | O6 | doub | 1.21Å | 1.27Å | |
| C17 | C18 | sing | 1.54Å | 1.50Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| C17 | H20 | sing | 1.09Å | 1.10Å | |
| C18 | C19 | sing | 1.54Å | 1.54Å | |
| C18 | H21 | sing | 1.09Å | 1.10Å | |
| C18 | H22 | sing | 1.09Å | 1.10Å | |
| C19 | H23 | sing | 1.09Å | 1.10Å | |
| C19 | H24 | sing | 1.09Å | 1.10Å | |
| N5 | C20 | sing | 1.48Å | 1.55Å | |
| N5 | C31 | sing | 1.47Å | 1.52Å | |
| C20 | C21 | sing | 1.50Å | 1.51Å | |
| C20 | C22 | sing | 1.53Å | 1.62Å | |
| C21 | O7 | doub | 1.21Å | 1.27Å | |
| C22 | C23 | sing | 1.51Å | 1.55Å | |
| C23 | C24 | sing | 1.38Å | 1.45Å | Aromatic |
| C23 | C28 | doub | 1.38Å | 1.42Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.43Å | Aromatic |
| C25 | C26 | sing | 1.39Å | 1.45Å | Aromatic |
| C26 | C27 | doub | 1.39Å | 1.47Å | Aromatic |
| C26 | N6 | sing | 1.40Å | 1.42Å | |
| C27 | C28 | sing | 1.38Å | 1.46Å | Aromatic |
| N6 | C29 | sing | 1.47Å | 1.46Å | |
| N6 | C30 | sing | 1.47Å | 1.42Å | |
| C20 | H25 | sing | 1.09Å | 1.10Å | |
| C31 | H26 | sing | 1.09Å | 1.10Å | |
| C31 | H27 | sing | 1.09Å | 1.10Å | |
| C31 | H28 | sing | 1.09Å | 1.10Å | |
| C22 | H29 | sing | 1.09Å | 1.10Å | |
| C22 | H30 | sing | 1.09Å | 1.10Å | |
| C24 | H31 | sing | 1.08Å | 1.08Å | |
| C28 | H32 | sing | 1.08Å | 1.08Å | |
| C25 | H33 | sing | 1.08Å | 1.08Å | |
| C27 | H34 | sing | 1.08Å | 1.08Å | |
| C29 | H35 | sing | 1.09Å | 1.10Å | |
| C29 | H36 | sing | 1.09Å | 1.10Å | |
| C29 | H37 | sing | 1.09Å | 1.10Å | |
| C30 | H38 | sing | 1.09Å | 1.10Å | |
| C30 | H39 | sing | 1.09Å | 1.10Å | |
| C30 | H40 | sing | 1.09Å | 1.10Å | |
| N7 | C32 | sing | 1.46Å | 1.56Å | |
| N7 | C37 | sing | 1.46Å | 1.48Å | |
| C32 | C33 | sing | 1.51Å | 1.60Å | |
| C32 | C34 | sing | 1.52Å | 1.56Å | |
| C33 | O8 | doub | 1.21Å | 1.24Å | |
| C34 | C35 | sing | 1.51Å | 1.57Å | |
| C35 | O9 | doub | 1.21Å | 1.22Å | |
| C35 | C36 | sing | 1.51Å | 1.55Å | |
| C36 | C37 | sing | 1.53Å | 1.54Å | |
| C32 | H41 | sing | 1.10Å | 1.10Å | |
| C37 | H42 | sing | 1.09Å | 1.10Å | |
| C37 | H43 | sing | 1.09Å | 1.10Å | |
| C34 | H44 | sing | 1.09Å | 1.10Å | |
| C34 | H45 | sing | 1.09Å | 1.10Å | |
| C36 | H46 | sing | 1.09Å | 1.10Å | |
| C38 | O10 | doub | 1.21Å | 1.22Å | |
| N8 | H47 | sing | 0.97Å | 1.00Å | |
| C39 | C38 | sing | 1.51Å | 1.50Å | |
| C39 | N8 | sing | 1.49Å | 1.46Å | |
| C39 | C40 | sing | 1.51Å | 1.60Å | |
| C39 | H48 | sing | 1.09Å | 1.10Å | |
| C40 | C44 | sing | 1.38Å | 1.42Å | Aromatic |
| C41 | C42 | sing | 1.38Å | 1.42Å | Aromatic |
| C41 | H49 | sing | 1.08Å | 1.08Å | |
| C42 | H50 | sing | 1.08Å | 1.08Å | |
| C43 | C41 | doub | 1.38Å | 1.38Å | Aromatic |
| C43 | H51 | sing | 1.08Å | 1.08Å | |
| C44 | C42 | doub | 1.38Å | 1.42Å | Aromatic |
| C44 | H52 | sing | 1.08Å | 1.08Å | |
| C45 | C40 | doub | 1.38Å | 1.41Å | Aromatic |
| C45 | C43 | sing | 1.38Å | 1.46Å | Aromatic |
| C45 | H53 | sing | 1.08Å | 1.08Å | |
| N9 | C46 | sing | 1.47Å | 1.49Å | |
| N9 | C50 | sing | 1.47Å | 1.50Å | |
| N9 | C51 | sing | 1.47Å | 1.50Å | |
| C46 | C47 | sing | 1.53Å | 1.58Å | |
| C47 | S1 | sing | 1.81Å | 1.83Å | |
| C48 | C47 | sing | 1.53Å | 1.55Å | |
| C48 | C49 | sing | 1.53Å | 1.57Å | |
| C49 | C50 | sing | 1.53Å | 1.58Å | |
| C51 | C52 | sing | 1.53Å | 1.59Å | |
| C52 | C48 | sing | 1.53Å | 1.57Å | |
| S1 | C53 | sing | 1.81Å | 1.80Å | |
| C46 | H54 | sing | 1.09Å | 1.10Å | |
| C46 | H55 | sing | 1.09Å | 1.10Å | |
| C47 | H56 | sing | 1.09Å | 1.10Å | |
| C48 | H57 | sing | 1.09Å | 1.10Å | |
| C49 | H58 | sing | 1.09Å | 1.10Å | |
| C49 | H59 | sing | 1.09Å | 1.10Å | |
| C50 | H60 | sing | 1.09Å | 1.10Å | |
| C50 | H61 | sing | 1.09Å | 1.10Å | |
| C51 | H62 | sing | 1.09Å | 1.10Å | |
| C51 | H63 | sing | 1.09Å | 1.10Å | |
| C52 | H64 | sing | 1.09Å | 1.10Å | |
| C52 | H65 | sing | 1.09Å | 1.10Å | |
| C53 | H66 | sing | 1.09Å | 1.10Å | |
| C53 | H67 | sing | 1.09Å | 1.10Å | |
| C2 | N2 | sing | 1.35Å | 1.33Å | |
| C8 | N3 | sing | 1.37Å | 1.37Å | |
| O4 | C38 | sing | 1.34Å | 1.33Å | |
| C12 | N4 | sing | 1.35Å | 1.43Å | |
| C16 | N5 | sing | 1.37Å | 1.40Å | |
| C21 | N7 | sing | 1.35Å | 1.39Å | |
| C36 | C53 | sing | 1.53Å | 1.54Å | |
| C33 | N8 | sing | 1.37Å | 1.35Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | C6 | 120.2° | 121.7° |
| N1 | C1 | C2 | 116.2° | 119.8° |
| N1 | C1 | C3 | 120.9° | 120.4° |
| N1 | C6 | C5 | 122.1° | 121.0° |
| N1 | C6 | H1 | 119.0° | 119.5° |
| C2 | C1 | C3 | 122.9° | 119.8° |
| C1 | C2 | O1 | 122.6° | 120.0° |
| C1 | C2 | N2 | 116.1° | 120.0° |
| C1 | C3 | O2 | 124.3° | 120.6° |
| C1 | C3 | C4 | 116.7° | 118.9° |
| O1 | C2 | N2 | 121.3° | 120.0° |
| O2 | C3 | C4 | 119.0° | 120.5° |
| C3 | O2 | H2 | 109.5° | 114.0° |
| C3 | C4 | C5 | 121.0° | 118.4° |
| C3 | C4 | H3 | 119.5° | 120.8° |
| C4 | C5 | C6 | 119.2° | 119.5° |
| C5 | C4 | H3 | 119.5° | 120.8° |
| C4 | C5 | H4 | 120.4° | 120.3° |
| C5 | C6 | H1 | 119.0° | 119.5° |
| C6 | C5 | H4 | 120.4° | 120.2° |
| C7 | N2 | H5 | 116.1° | 120.0° |
| N2 | C7 | C8 | 112.4° | 109.4° |
| N2 | C7 | C9 | 106.5° | 109.4° |
| N2 | C7 | H6 | 110.3° | 109.4° |
| C7 | N2 | C2 | 127.8° | 120.0° |
| H5 | N2 | C2 | 116.1° | 120.0° |
| C8 | C7 | C9 | 110.7° | 109.7° |
| C8 | C7 | H6 | 108.2° | 109.4° |
| C7 | C8 | O3 | 118.4° | 120.4° |
| C7 | C8 | N3 | 118.4° | 119.2° |
| C9 | C7 | H6 | 108.7° | 109.4° |
| C7 | C9 | O4 | 104.5° | 110.0° |
| C7 | C9 | C10 | 112.8° | 109.4° |
| C7 | C9 | H7 | 108.6° | 109.4° |
| O3 | C8 | N3 | 123.1° | 120.4° |
| O4 | C9 | C10 | 112.9° | 109.3° |
| O4 | C9 | H7 | 109.6° | 109.4° |
| C9 | O4 | C38 | 118.0° | 116.9° |
| C10 | C9 | H7 | 108.3° | 109.3° |
| C9 | C10 | H8 | 109.5° | 109.5° |
| C9 | C10 | H9 | 109.5° | 109.5° |
| C9 | C10 | H10 | 109.5° | 109.4° |
| H8 | C10 | H9 | 109.4° | 109.6° |
| H8 | C10 | H10 | 109.5° | 109.5° |
| H9 | C10 | H10 | 109.5° | 109.5° |
| N3 | C11 | C12 | 109.2° | 108.8° |
| N3 | C11 | C13 | 110.2° | 109.6° |
| C11 | N3 | H11 | 118.8° | 122.8° |
| N3 | C11 | H12 | 108.9° | 109.6° |
| C11 | N3 | C8 | 122.3° | 114.5° |
| C12 | C11 | C13 | 112.0° | 109.6° |
| C11 | C12 | O5 | 118.5° | 120.2° |
| C12 | C11 | H12 | 108.1° | 109.6° |
| C11 | C12 | N4 | 119.1° | 119.5° |
| C11 | C13 | C14 | 114.0° | 109.5° |
| C13 | C11 | H12 | 108.4° | 109.7° |
| C11 | C13 | H13 | 108.3° | 109.4° |
| C11 | C13 | H14 | 108.3° | 109.5° |
| O5 | C12 | N4 | 122.4° | 120.2° |
| C14 | C13 | H13 | 108.3° | 109.5° |
| C14 | C13 | H14 | 108.3° | 109.5° |
| C13 | C14 | H15 | 109.5° | 109.5° |
| C13 | C14 | H16 | 109.4° | 109.5° |
| C13 | C14 | H17 | 109.5° | 109.5° |
| H11 | N3 | C8 | 118.9° | 122.7° |
| H13 | C13 | H14 | 109.5° | 109.4° |
| H15 | C14 | H16 | 109.5° | 109.5° |
| H15 | C14 | H17 | 109.5° | 109.5° |
| H16 | C14 | H17 | 109.5° | 109.5° |
| C15 | N4 | C19 | 107.8° | 109.5° |
| N4 | C15 | C16 | 110.0° | 110.1° |
| N4 | C15 | C17 | 105.5° | 108.1° |
| N4 | C15 | H18 | 110.3° | 109.7° |
| C15 | N4 | C12 | 123.6° | 125.3° |
| N4 | C19 | C18 | 105.0° | 107.7° |
| N4 | C19 | H23 | 110.6° | 109.8° |
| N4 | C19 | H24 | 110.6° | 109.8° |
| C19 | N4 | C12 | 128.6° | 125.2° |
| C16 | C15 | C17 | 111.5° | 109.8° |
| C16 | C15 | H18 | 109.4° | 109.2° |
| C15 | C16 | O6 | 115.6° | 121.3° |
| C15 | C16 | N5 | 122.4° | 117.3° |
| C17 | C15 | H18 | 110.0° | 109.8° |
| C15 | C17 | C18 | 105.8° | 106.2° |
| C15 | C17 | H19 | 110.4° | 110.1° |
| C15 | C17 | H20 | 110.4° | 110.1° |
| O6 | C16 | N5 | 122.0° | 121.4° |
| C18 | C17 | H19 | 110.4° | 110.1° |
| C18 | C17 | H20 | 110.4° | 110.1° |
| C17 | C18 | C19 | 102.1° | 104.7° |
| C17 | C18 | H21 | 111.3° | 110.4° |
| C17 | C18 | H22 | 111.3° | 110.4° |
| H19 | C17 | H20 | 109.5° | 110.1° |
| C19 | C18 | H21 | 111.3° | 110.4° |
| C19 | C18 | H22 | 111.2° | 110.3° |
| C18 | C19 | H23 | 110.6° | 109.8° |
| C18 | C19 | H24 | 110.6° | 109.8° |
| H21 | C18 | H22 | 109.5° | 110.4° |
| H23 | C19 | H24 | 109.4° | 109.9° |
| C20 | N5 | C31 | 120.0° | 122.5° |
| N5 | C20 | C21 | 109.0° | 108.8° |
| N5 | C20 | C22 | 116.0° | 109.6° |
| N5 | C20 | H25 | 108.3° | 109.6° |
| C20 | N5 | C16 | 116.1° | 115.0° |
| N5 | C31 | H26 | 109.5° | 109.5° |
| N5 | C31 | H27 | 109.5° | 109.4° |
| N5 | C31 | H28 | 109.5° | 109.5° |
| C31 | N5 | C16 | 123.9° | 122.5° |
| C21 | C20 | C22 | 107.0° | 109.6° |
| C20 | C21 | O7 | 116.4° | 119.4° |
| C21 | C20 | H25 | 108.8° | 109.6° |
| C20 | C21 | N7 | 120.8° | 121.3° |
| C20 | C22 | C23 | 117.2° | 109.5° |
| C22 | C20 | H25 | 107.5° | 109.7° |
| C20 | C22 | H29 | 107.5° | 109.5° |
| C20 | C22 | H30 | 107.5° | 109.4° |
| O7 | C21 | N7 | 122.7° | 119.4° |
| C22 | C23 | C24 | 122.5° | 119.9° |
| C22 | C23 | C28 | 120.8° | 119.9° |
| C23 | C22 | H29 | 107.5° | 109.5° |
| C23 | C22 | H30 | 107.5° | 109.5° |
| C24 | C23 | C28 | 116.8° | 120.1° |
| C23 | C24 | C25 | 123.0° | 120.1° |
| C23 | C24 | H31 | 118.5° | 120.0° |
| C23 | C28 | C27 | 122.3° | 120.1° |
| C23 | C28 | H32 | 118.9° | 119.9° |
| C24 | C25 | C26 | 120.4° | 119.9° |
| C25 | C24 | H31 | 118.5° | 120.0° |
| C24 | C25 | H33 | 119.8° | 120.0° |
| C25 | C26 | C27 | 117.2° | 119.9° |
| C25 | C26 | N6 | 123.4° | 120.1° |
| C26 | C25 | H33 | 119.8° | 120.1° |
| C27 | C26 | N6 | 119.4° | 120.0° |
| C26 | C27 | C28 | 120.4° | 119.9° |
| C26 | C27 | H34 | 119.8° | 120.0° |
| C26 | N6 | C29 | 120.9° | 120.0° |
| C26 | N6 | C30 | 120.2° | 120.0° |
| C27 | C28 | H32 | 118.8° | 120.0° |
| C28 | C27 | H34 | 119.8° | 120.1° |
| C29 | N6 | C30 | 118.9° | 120.0° |
| N6 | C29 | H35 | 109.5° | 109.4° |
| N6 | C29 | H36 | 109.5° | 109.5° |
| N6 | C29 | H37 | 109.5° | 109.4° |
| N6 | C30 | H38 | 109.5° | 109.5° |
| N6 | C30 | H39 | 109.5° | 109.5° |
| N6 | C30 | H40 | 109.5° | 109.4° |
| H26 | C31 | H27 | 109.4° | 109.5° |
| H26 | C31 | H28 | 109.4° | 109.5° |
| H27 | C31 | H28 | 109.5° | 109.5° |
| H29 | C22 | H30 | 109.5° | 109.5° |
| H35 | C29 | H36 | 109.4° | 109.5° |
| H35 | C29 | H37 | 109.5° | 109.5° |
| H36 | C29 | H37 | 109.5° | 109.5° |
| H38 | C30 | H39 | 109.5° | 109.5° |
| H38 | C30 | H40 | 109.4° | 109.5° |
| H39 | C30 | H40 | 109.5° | 109.4° |
| C32 | N7 | C37 | 113.0° | 120.3° |
| N7 | C32 | C33 | 108.6° | 109.0° |
| N7 | C32 | C34 | 106.6° | 110.1° |
| N7 | C32 | H41 | 109.9° | 108.8° |
| C32 | N7 | C21 | 130.7° | 119.2° |
| N7 | C37 | C36 | 104.9° | 109.3° |
| N7 | C37 | H42 | 110.6° | 109.5° |
| N7 | C37 | H43 | 110.6° | 109.5° |
| C37 | N7 | C21 | 116.4° | 120.5° |
| C33 | C32 | C34 | 112.3° | 110.8° |
| C32 | C33 | O8 | 122.9° | 121.2° |
| C33 | C32 | H41 | 109.4° | 108.8° |
| C32 | C33 | N8 | 115.4° | 117.6° |
| C32 | C34 | C35 | 109.1° | 110.8° |
| C34 | C32 | H41 | 109.9° | 109.3° |
| C32 | C34 | H44 | 109.6° | 109.2° |
| C32 | C34 | H45 | 109.6° | 109.2° |
| O8 | C33 | N8 | 121.6° | 121.2° |
| C34 | C35 | O9 | 119.6° | 120.3° |
| C34 | C35 | C36 | 117.4° | 119.4° |
| C35 | C34 | H44 | 109.6° | 109.2° |
| C35 | C34 | H45 | 109.6° | 109.2° |
| O9 | C35 | C36 | 122.5° | 120.3° |
| C35 | C36 | C37 | 114.3° | 108.5° |
| C35 | C36 | H46 | 106.3° | 109.6° |
| C35 | C36 | C53 | 113.3° | 109.6° |
| C36 | C37 | H42 | 110.6° | 109.5° |
| C36 | C37 | H43 | 110.6° | 109.5° |
| C37 | C36 | H46 | 106.4° | 109.7° |
| C37 | C36 | C53 | 109.5° | 109.7° |
| H42 | C37 | H43 | 109.5° | 109.5° |
| H44 | C34 | H45 | 109.5° | 109.2° |
| H46 | C36 | C53 | 106.4° | 109.8° |
| O10 | C38 | C39 | 119.6° | 119.8° |
| O10 | C38 | O4 | 124.5° | 119.8° |
| H47 | N8 | C39 | 117.4° | 122.7° |
| H47 | N8 | C33 | 117.4° | 122.7° |
| C38 | C39 | N8 | 123.0° | 108.1° |
| C38 | C39 | C40 | 113.0° | 109.7° |
| C38 | C39 | H48 | 105.2° | 109.8° |
| C39 | C38 | O4 | 115.9° | 120.4° |
| N8 | C39 | C40 | 104.2° | 109.7° |
| N8 | C39 | H48 | 105.6° | 109.7° |
| C39 | N8 | C33 | 125.2° | 114.6° |
| C40 | C39 | H48 | 104.2° | 109.8° |
| C39 | C40 | C44 | 117.4° | 120.0° |
| C39 | C40 | C45 | 126.8° | 120.0° |
| C40 | C44 | C42 | 123.0° | 120.0° |
| C40 | C44 | H52 | 118.5° | 120.0° |
| C44 | C40 | C45 | 115.8° | 120.0° |
| C42 | C41 | H49 | 120.7° | 120.0° |
| C41 | C42 | H50 | 120.0° | 120.0° |
| C42 | C41 | C43 | 118.6° | 120.0° |
| C41 | C42 | C44 | 120.1° | 120.0° |
| H49 | C41 | C43 | 120.7° | 120.0° |
| H50 | C42 | C44 | 120.0° | 120.0° |
| C41 | C43 | H51 | 119.4° | 120.0° |
| C41 | C43 | C45 | 121.2° | 120.0° |
| H51 | C43 | C45 | 119.4° | 120.0° |
| C42 | C44 | H52 | 118.5° | 120.0° |
| C40 | C45 | C43 | 121.3° | 120.0° |
| C40 | C45 | H53 | 119.3° | 120.0° |
| C43 | C45 | H53 | 119.4° | 120.0° |
| C46 | N9 | C50 | 109.3° | 111.0° |
| C46 | N9 | C51 | 109.5° | 111.1° |
| N9 | C46 | C47 | 111.6° | 109.3° |
| N9 | C46 | H54 | 109.0° | 109.5° |
| N9 | C46 | H55 | 108.9° | 109.5° |
| C50 | N9 | C51 | 109.9° | 111.0° |
| N9 | C50 | C49 | 111.9° | 109.3° |
| N9 | C50 | H60 | 108.8° | 109.5° |
| N9 | C50 | H61 | 108.8° | 109.5° |
| N9 | C51 | C52 | 110.7° | 109.3° |
| N9 | C51 | H62 | 109.2° | 109.5° |
| N9 | C51 | H63 | 109.1° | 109.5° |
| C46 | C47 | S1 | 108.5° | 109.5° |
| C46 | C47 | C48 | 108.2° | 108.9° |
| C47 | C46 | H54 | 108.9° | 109.5° |
| C47 | C46 | H55 | 108.9° | 109.5° |
| C46 | C47 | H56 | 109.7° | 109.6° |
| S1 | C47 | C48 | 113.4° | 109.5° |
| C47 | S1 | C53 | 97.3° | 103.0° |
| S1 | C47 | H56 | 106.9° | 109.6° |
| C47 | C48 | C49 | 110.7° | 108.6° |
| C47 | C48 | C52 | 105.9° | 108.5° |
| C48 | C47 | H56 | 110.1° | 109.7° |
| C47 | C48 | H57 | 110.3° | 110.2° |
| C48 | C49 | C50 | 107.5° | 108.9° |
| C49 | C48 | C52 | 109.8° | 108.6° |
| C49 | C48 | H57 | 110.1° | 110.1° |
| C48 | C49 | H58 | 109.9° | 109.5° |
| C48 | C49 | H59 | 110.0° | 109.6° |
| C50 | C49 | H58 | 110.0° | 109.6° |
| C50 | C49 | H59 | 110.0° | 109.6° |
| C49 | C50 | H60 | 108.9° | 109.5° |
| C49 | C50 | H61 | 108.9° | 109.5° |
| C51 | C52 | C48 | 108.2° | 108.9° |
| C52 | C51 | H62 | 109.2° | 109.5° |
| C52 | C51 | H63 | 109.2° | 109.5° |
| C51 | C52 | H64 | 109.8° | 109.6° |
| C51 | C52 | H65 | 109.8° | 109.6° |
| C52 | C48 | H57 | 110.0° | 110.8° |
| C48 | C52 | H64 | 109.8° | 109.6° |
| C48 | C52 | H65 | 109.8° | 109.5° |
| S1 | C53 | H66 | 109.7° | 109.4° |
| S1 | C53 | H67 | 109.8° | 109.5° |
| S1 | C53 | C36 | 108.3° | 109.5° |
| H54 | C46 | H55 | 109.5° | 109.5° |
| H58 | C49 | H59 | 109.5° | 109.7° |
| H60 | C50 | H61 | 109.5° | 109.5° |
| H62 | C51 | H63 | 109.5° | 109.5° |
| H64 | C52 | H65 | 109.5° | 109.7° |
| H66 | C53 | H67 | 109.5° | 109.5° |
| H66 | C53 | C36 | 109.8° | 109.5° |
| H67 | C53 | C36 | 109.7° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | C2 | C3 | 180.0° | 179.9° |
| N1 | C1 | C2 | O1 | 179.8° | 180.0° |
| N1 | C1 | C3 | O2 | 179.9° | 180.0° |
| N1 | C1 | C3 | C4 | 0.1° | 0.0° |
| C1 | N1 | C6 | C5 | 0.3° | 0.0° |
| C1 | N1 | C6 | H1 | 179.7° | 180.0° |
| N1 | C1 | C2 | N2 | 0.5° | 0.0° |
| C6 | N1 | C1 | C2 | 179.9° | 180.0° |
| C6 | N1 | C1 | C3 | 0.1° | 0.0° |
| N1 | C6 | C5 | C4 | 0.2° | 0.0° |
| N1 | C6 | C5 | H1 | 180.0° | 180.0° |
| N1 | C6 | C5 | H4 | 179.8° | 180.0° |
| C1 | C2 | O1 | N2 | 179.7° | 180.0° |
| C2 | C1 | C3 | O2 | 0.1° | 0.0° |
| C2 | C1 | C3 | C4 | 179.9° | 180.0° |
| C1 | C2 | N2 | C7 | 179.3° | 180.0° |
| C1 | C2 | N2 | H5 | 0.7° | 0.0° |
| C3 | C1 | C2 | O1 | 0.2° | 0.0° |
| C1 | C3 | O2 | C4 | 180.0° | 180.0° |
| C1 | C3 | C4 | C5 | 0.1° | 0.0° |
| C1 | C3 | O2 | H2 | 0.0° | 90.0° |
| C1 | C3 | C4 | H3 | 179.9° | 180.0° |
| C3 | C1 | C2 | N2 | 179.6° | 180.0° |
| O1 | C2 | N2 | C7 | 0.5° | 0.0° |
| O1 | C2 | N2 | H5 | 179.5° | 179.9° |
| O2 | C3 | C4 | C5 | 179.8° | 180.0° |
| O2 | C3 | C4 | H3 | 0.2° | 0.1° |
| C3 | C4 | C5 | H3 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.0° | 0.0° |
| C4 | C3 | O2 | H2 | 180.0° | 90.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C4 | C5 | C6 | H4 | 180.0° | 180.0° |
| C4 | C5 | C6 | H1 | 179.7° | 180.0° |
| C6 | C5 | C4 | H3 | 180.0° | 180.0° |
| H1 | C6 | C5 | H4 | 0.2° | 0.0° |
| H3 | C4 | C5 | H4 | 0.0° | 0.1° |
| C7 | N2 | H5 | C2 | 180.0° | 179.9° |
| N2 | C7 | C8 | C9 | 118.9° | 120.1° |
| N2 | C7 | C8 | H6 | 122.1° | 119.9° |
| N2 | C7 | C9 | H6 | 118.8° | 119.9° |
| N2 | C7 | C8 | O3 | 148.6° | 155.2° |
| N2 | C7 | C9 | O4 | 65.3° | 175.3° |
| N2 | C7 | C9 | C10 | 57.7° | 64.6° |
| N2 | C7 | C9 | H7 | 177.8° | 55.1° |
| N2 | C7 | C8 | N3 | 31.8° | 24.9° |
| H5 | N2 | C7 | C8 | 49.3° | 95.1° |
| H5 | N2 | C7 | C9 | 72.0° | 25.2° |
| H5 | N2 | C7 | H6 | 170.3° | 145.1° |
| C8 | C7 | C9 | H6 | 118.7° | 120.0° |
| C7 | C8 | O3 | N3 | 179.6° | 179.9° |
| C8 | C7 | C9 | O4 | 57.1° | 64.6° |
| C8 | C7 | C9 | C10 | 179.8° | 55.5° |
| C8 | C7 | C9 | H7 | 59.8° | 175.1° |
| C7 | C8 | N3 | C11 | 179.2° | 178.8° |
| C7 | C8 | N3 | H11 | 0.8° | 1.3° |
| C8 | C7 | N2 | C2 | 130.6° | 85.0° |
| C9 | C7 | C8 | O3 | 29.7° | 84.8° |
| C7 | C9 | O4 | C10 | 123.0° | 120.1° |
| C7 | C9 | O4 | H7 | 116.2° | 120.2° |
| C7 | C9 | C10 | H7 | 120.2° | 119.7° |
| C7 | C9 | C10 | H8 | 180.0° | 59.9° |
| C7 | C9 | C10 | H9 | 60.0° | 180.0° |
| C7 | C9 | C10 | H10 | 60.0° | 60.0° |
| C9 | C7 | N2 | C2 | 108.0° | 154.7° |
| C9 | C7 | C8 | N3 | 150.7° | 95.2° |
| C7 | C9 | O4 | C38 | 153.2° | 143.8° |
| H6 | C7 | C8 | O3 | 89.3° | 35.3° |
| H6 | C7 | C9 | O4 | 175.9° | 55.4° |
| H6 | C7 | C9 | C10 | 61.1° | 175.5° |
| H6 | C7 | C9 | H7 | 59.0° | 64.8° |
| H6 | C7 | N2 | C2 | 9.7° | 34.8° |
| H6 | C7 | C8 | N3 | 90.3° | 144.8° |
| O3 | C8 | N3 | C11 | 0.3° | 1.3° |
| O3 | C8 | N3 | H11 | 179.7° | 178.6° |
| O4 | C9 | C10 | H7 | 121.5° | 119.7° |
| O4 | C9 | C10 | H8 | 61.8° | 60.6° |
| O4 | C9 | C10 | H9 | 178.3° | 59.5° |
| O4 | C9 | C10 | H10 | 58.2° | 179.4° |
| C9 | O4 | C38 | O10 | 0.6° | 2.8° |
| C9 | O4 | C38 | C39 | 178.9° | 177.1° |
| C9 | C10 | H8 | H9 | 120.0° | 120.0° |
| C9 | C10 | H8 | H10 | 120.0° | 119.9° |
| C9 | C10 | H9 | H10 | 120.0° | 119.9° |
| C10 | C9 | O4 | C38 | 83.8° | 96.1° |
| H7 | C9 | C10 | H8 | 59.8° | 179.7° |
| H7 | C9 | C10 | H9 | 60.2° | 60.3° |
| H7 | C9 | C10 | H10 | 179.8° | 59.7° |
| H7 | C9 | O4 | C38 | 37.0° | 23.5° |
| H8 | C10 | H9 | H10 | 120.0° | 120.1° |
| N3 | C11 | C12 | C13 | 122.4° | 119.7° |
| N3 | C11 | C12 | H12 | 118.3° | 119.8° |
| N3 | C11 | C13 | H12 | 119.0° | 120.3° |
| N3 | C11 | C12 | O5 | 68.5° | 3.6° |
| N3 | C11 | C13 | C14 | 84.2° | 44.0° |
| C11 | N3 | H11 | C8 | 180.0° | 179.9° |
| N3 | C11 | C13 | H13 | 155.1° | 164.0° |
| N3 | C11 | C13 | H14 | 36.4° | 76.1° |
| N3 | C11 | C12 | N4 | 111.5° | 176.4° |
| C12 | C11 | C13 | H12 | 119.1° | 120.4° |
| C11 | C12 | O5 | N4 | 180.0° | 180.0° |
| C12 | C11 | C13 | C14 | 154.0° | 163.2° |
| C12 | C11 | N3 | H11 | 75.1° | 97.2° |
| C12 | C11 | C13 | H13 | 33.3° | 76.7° |
| C12 | C11 | C13 | H14 | 85.4° | 43.2° |
| C11 | C12 | N4 | C15 | 180.0° | 178.8° |
| C11 | C12 | N4 | C19 | 0.1° | 1.1° |
| C12 | C11 | N3 | C8 | 104.9° | 82.7° |
| C13 | C11 | C12 | O5 | 53.9° | 123.4° |
| C11 | C13 | C14 | H13 | 120.6° | 120.0° |
| C11 | C13 | C14 | H14 | 120.7° | 120.0° |
| C13 | C11 | N3 | H11 | 48.4° | 22.6° |
| C11 | C13 | H13 | H14 | 117.9° | 119.9° |
| C11 | C13 | C14 | H15 | 180.0° | 60.0° |
| C11 | C13 | C14 | H16 | 60.0° | 60.0° |
| C11 | C13 | C14 | H17 | 60.0° | 180.0° |
| C13 | C11 | N3 | C8 | 131.6° | 157.5° |
| C13 | C11 | C12 | N4 | 126.1° | 56.6° |
| O5 | C12 | C11 | H12 | 173.2° | 116.1° |
| O5 | C12 | N4 | C15 | 0.0° | 1.2° |
| O5 | C12 | N4 | C19 | 180.0° | 178.9° |
| C14 | C13 | C11 | H12 | 34.8° | 76.3° |
| C14 | C13 | H13 | H14 | 118.0° | 120.0° |
| C13 | C14 | H15 | H16 | 120.0° | 120.0° |
| C13 | C14 | H15 | H17 | 120.0° | 120.0° |
| C13 | C14 | H16 | H17 | 120.0° | 120.0° |
| H11 | N3 | C11 | H12 | 167.1° | 143.0° |
| H12 | C11 | C13 | H13 | 85.8° | 43.7° |
| H12 | C11 | C13 | H14 | 155.5° | 163.6° |
| H12 | C11 | N3 | C8 | 12.9° | 37.1° |
| H12 | C11 | C12 | N4 | 6.8° | 63.9° |
| H13 | C13 | C14 | H15 | 59.4° | 180.0° |
| H13 | C13 | C14 | H16 | 179.4° | 60.0° |
| H13 | C13 | C14 | H17 | 60.7° | 60.0° |
| H14 | C13 | C14 | H15 | 59.3° | 60.0° |
| H14 | C13 | C14 | H16 | 60.7° | 180.0° |
| H14 | C13 | C14 | H17 | 179.4° | 60.0° |
| H15 | C14 | H16 | H17 | 120.0° | 120.0° |
| C15 | N4 | C19 | C12 | 179.9° | 179.9° |
| N4 | C15 | C16 | C17 | 116.7° | 119.0° |
| N4 | C15 | C16 | H18 | 121.3° | 120.5° |
| N4 | C15 | C17 | H18 | 119.0° | 119.7° |
| N4 | C15 | C16 | O6 | 24.3° | 49.4° |
| N4 | C15 | C17 | C18 | 22.8° | 7.1° |
| N4 | C15 | C17 | H19 | 96.6° | 112.1° |
| N4 | C15 | C17 | H20 | 142.2° | 126.3° |
| C15 | N4 | C19 | C18 | 22.0° | 16.0° |
| C15 | N4 | C19 | H23 | 141.3° | 135.5° |
| C15 | N4 | C19 | H24 | 97.3° | 103.6° |
| N4 | C15 | C16 | N5 | 155.3° | 130.5° |
| C19 | N4 | C15 | C16 | 120.5° | 114.5° |
| C19 | N4 | C15 | C17 | 0.0° | 5.5° |
| C19 | N4 | C15 | H18 | 118.8° | 125.2° |
| N4 | C19 | C18 | C17 | 35.5° | 19.8° |
| N4 | C19 | C18 | H23 | 119.3° | 119.6° |
| N4 | C19 | C18 | H24 | 119.3° | 119.5° |
| N4 | C19 | C18 | H21 | 154.3° | 138.6° |
| N4 | C19 | C18 | H22 | 83.4° | 99.0° |
| N4 | C19 | H23 | H24 | 122.1° | 120.8° |
| C16 | C15 | C17 | H18 | 121.6° | 120.1° |
| C15 | C16 | O6 | N5 | 179.5° | 179.9° |
| C16 | C15 | C17 | C18 | 142.2° | 127.3° |
| C16 | C15 | C17 | H19 | 22.8° | 8.1° |
| C16 | C15 | C17 | H20 | 98.4° | 113.5° |
| C15 | C16 | N5 | C20 | 179.2° | 176.7° |
| C15 | C16 | N5 | C31 | 0.6° | 3.3° |
| C16 | C15 | N4 | C12 | 59.5° | 65.6° |
| C17 | C15 | C16 | O6 | 92.4° | 69.6° |
| C15 | C17 | C18 | H19 | 119.4° | 119.2° |
| C15 | C17 | C18 | H20 | 119.4° | 119.2° |
| C15 | C17 | H19 | H20 | 121.7° | 121.6° |
| C15 | C17 | C18 | C19 | 35.6° | 16.1° |
| C15 | C17 | C18 | H21 | 154.4° | 135.0° |
| C15 | C17 | C18 | H22 | 83.2° | 102.7° |
| C17 | C15 | N4 | C12 | 179.9° | 174.4° |
| C17 | C15 | C16 | N5 | 88.0° | 110.5° |
| H18 | C15 | C16 | O6 | 145.6° | 169.9° |
| H18 | C15 | C17 | C18 | 96.3° | 112.6° |
| H18 | C15 | C17 | H19 | 144.3° | 128.2° |
| H18 | C15 | C17 | H20 | 23.2° | 6.6° |
| H18 | C15 | N4 | C12 | 61.3° | 54.7° |
| H18 | C15 | C16 | N5 | 33.9° | 10.0° |
| O6 | C16 | N5 | C20 | 0.3° | 3.3° |
| O6 | C16 | N5 | C31 | 179.9° | 176.7° |
| C18 | C17 | H19 | H20 | 121.7° | 121.6° |
| C17 | C18 | C19 | H21 | 118.8° | 118.8° |
| C17 | C18 | C19 | H22 | 118.8° | 118.8° |
| C17 | C18 | H21 | H22 | 123.4° | 122.4° |
| C17 | C18 | C19 | H23 | 154.8° | 139.3° |
| C17 | C18 | C19 | H24 | 83.9° | 99.7° |
| H19 | C17 | C18 | C19 | 83.8° | 103.1° |
| H19 | C17 | C18 | H21 | 35.0° | 15.8° |
| H19 | C17 | C18 | H22 | 157.4° | 138.1° |
| H20 | C17 | C18 | C19 | 155.0° | 135.3° |
| H20 | C17 | C18 | H21 | 86.2° | 105.8° |
| H20 | C17 | C18 | H22 | 36.2° | 16.5° |
| C19 | C18 | H21 | H22 | 123.4° | 122.3° |
| C18 | C19 | H23 | H24 | 122.0° | 120.9° |
| C18 | C19 | N4 | C12 | 158.0° | 163.9° |
| H21 | C18 | C19 | H23 | 86.4° | 101.9° |
| H21 | C18 | C19 | H24 | 35.0° | 19.1° |
| H22 | C18 | C19 | H23 | 35.9° | 20.5° |
| H22 | C18 | C19 | H24 | 157.3° | 141.4° |
| H23 | C19 | N4 | C12 | 38.7° | 44.4° |
| H24 | C19 | N4 | C12 | 82.7° | 76.5° |
| C20 | N5 | C31 | C16 | 179.8° | 180.0° |
| N5 | C20 | C21 | C22 | 126.2° | 119.8° |
| N5 | C20 | C21 | H25 | 118.0° | 119.7° |
| N5 | C20 | C22 | H25 | 121.4° | 120.3° |
| N5 | C20 | C21 | O7 | 59.8° | 18.9° |
| N5 | C20 | C22 | C23 | 163.4° | 85.0° |
| C20 | N5 | C31 | H26 | 180.0° | 118.6° |
| C20 | N5 | C31 | H27 | 60.0° | 1.4° |
| C20 | N5 | C31 | H28 | 60.0° | 121.4° |
| N5 | C20 | C22 | H29 | 75.5° | 35.0° |
| N5 | C20 | C22 | H30 | 42.3° | 155.0° |
| N5 | C20 | C21 | N7 | 121.0° | 161.0° |
| C31 | N5 | C20 | C21 | 101.5° | 49.8° |
| C31 | N5 | C20 | C22 | 19.3° | 169.6° |
| C31 | N5 | C20 | H25 | 140.3° | 70.0° |
| N5 | C31 | H26 | H27 | 120.0° | 120.0° |
| N5 | C31 | H26 | H28 | 120.0° | 120.0° |
| N5 | C31 | H27 | H28 | 120.0° | 119.9° |
| C21 | C20 | C22 | H25 | 116.7° | 120.3° |
| C20 | C21 | O7 | N7 | 179.1° | 180.0° |
| C21 | C20 | C22 | C23 | 41.5° | 155.7° |
| C21 | C20 | C22 | H29 | 162.6° | 84.3° |
| C21 | C20 | C22 | H30 | 79.6° | 35.7° |
| C20 | C21 | N7 | C32 | 0.5° | 173.8° |
| C20 | C21 | N7 | C37 | 179.0° | 5.3° |
| C21 | C20 | N5 | C16 | 78.7° | 130.2° |
| C22 | C20 | C21 | O7 | 66.3° | 138.7° |
| C20 | C22 | C23 | H29 | 121.1° | 120.0° |
| C20 | C22 | C23 | H30 | 121.1° | 120.0° |
| C20 | C22 | C23 | C24 | 91.5° | 142.2° |
| C20 | C22 | C23 | C28 | 88.6° | 38.0° |
| C20 | C22 | H29 | H30 | 116.5° | 120.0° |
| C22 | C20 | N5 | C16 | 160.5° | 10.4° |
| C22 | C20 | C21 | N7 | 112.8° | 41.2° |
| O7 | C21 | C20 | H25 | 177.8° | 100.8° |
| O7 | C21 | N7 | C32 | 179.6° | 6.1° |
| O7 | C21 | N7 | C37 | 0.0° | 174.7° |
| C22 | C23 | C24 | C28 | 179.9° | 179.8° |
| C22 | C23 | C24 | C25 | 179.9° | 180.0° |
| C22 | C23 | C28 | C27 | 180.0° | 179.7° |
| C23 | C22 | C20 | H25 | 75.2° | 35.3° |
| C23 | C22 | H29 | H30 | 116.5° | 120.0° |
| C22 | C23 | C24 | H31 | 0.1° | 0.0° |
| C22 | C23 | C28 | H32 | 0.0° | 0.0° |
| C23 | C24 | C25 | H31 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 0.1° | 0.0° |
| C24 | C23 | C28 | C27 | 0.1° | 0.5° |
| C24 | C23 | C22 | H29 | 29.6° | 22.2° |
| C24 | C23 | C22 | H30 | 147.3° | 97.8° |
| C24 | C23 | C28 | H32 | 179.9° | 179.8° |
| C23 | C24 | C25 | H33 | 179.9° | 180.0° |
| C28 | C23 | C24 | C25 | 0.0° | 0.2° |
| C23 | C28 | C27 | C26 | 0.3° | 0.5° |
| C23 | C28 | C27 | H32 | 180.0° | 179.7° |
| C28 | C23 | C22 | H29 | 150.3° | 158.0° |
| C28 | C23 | C22 | H30 | 32.5° | 82.0° |
| C28 | C23 | C24 | H31 | 180.0° | 179.8° |
| C23 | C28 | C27 | H34 | 179.7° | 179.7° |
| C24 | C25 | C26 | H33 | 180.0° | 180.0° |
| C24 | C25 | C26 | C27 | 0.2° | 0.0° |
| C24 | C25 | C26 | N6 | 179.7° | 179.9° |
| C25 | C26 | C27 | N6 | 180.0° | 179.9° |
| C25 | C26 | C27 | C28 | 0.3° | 0.3° |
| C25 | C26 | N6 | C29 | 179.3° | 5.9° |
| C25 | C26 | N6 | C30 | 1.2° | 174.1° |
| C26 | C25 | C24 | H31 | 179.9° | 180.0° |
| C25 | C26 | C27 | H34 | 179.7° | 179.9° |
| C26 | C27 | C28 | H34 | 180.0° | 179.8° |
| C27 | C26 | N6 | C29 | 0.7° | 174.2° |
| C27 | C26 | N6 | C30 | 178.8° | 5.8° |
| C26 | C27 | C28 | H32 | 179.7° | 179.7° |
| C27 | C26 | C25 | H33 | 179.8° | 180.0° |
| N6 | C26 | C27 | C28 | 179.6° | 179.8° |
| C26 | N6 | C29 | C30 | 179.5° | 180.0° |
| N6 | C26 | C25 | H33 | 0.3° | 0.0° |
| N6 | C26 | C27 | H34 | 0.4° | 0.0° |
| C26 | N6 | C29 | H35 | 180.0° | 89.9° |
| C26 | N6 | C29 | H36 | 60.0° | 150.0° |
| C26 | N6 | C29 | H37 | 60.0° | 30.0° |
| C26 | N6 | C30 | H38 | 180.0° | 4.0° |
| C26 | N6 | C30 | H39 | 60.0° | 124.0° |
| C26 | N6 | C30 | H40 | 60.0° | 116.0° |
| N6 | C29 | H35 | H36 | 120.0° | 120.0° |
| N6 | C29 | H35 | H37 | 120.0° | 119.9° |
| N6 | C29 | H36 | H37 | 120.0° | 120.0° |
| C29 | N6 | C30 | H38 | 0.5° | 176.0° |
| C29 | N6 | C30 | H39 | 119.5° | 56.0° |
| C29 | N6 | C30 | H40 | 120.5° | 64.0° |
| C30 | N6 | C29 | H35 | 0.5° | 90.1° |
| C30 | N6 | C29 | H36 | 120.5° | 30.0° |
| C30 | N6 | C29 | H37 | 119.5° | 150.0° |
| N6 | C30 | H38 | H39 | 120.0° | 120.0° |
| N6 | C30 | H38 | H40 | 120.0° | 120.0° |
| N6 | C30 | H39 | H40 | 120.0° | 119.9° |
| H25 | C20 | C22 | H29 | 45.9° | 155.4° |
| H25 | C20 | C22 | H30 | 163.7° | 84.7° |
| H25 | C20 | N5 | C16 | 39.5° | 110.0° |
| H25 | C20 | C21 | N7 | 3.1° | 79.2° |
| H26 | C31 | H27 | H28 | 119.9° | 120.1° |
| H26 | C31 | N5 | C16 | 0.2° | 61.4° |
| H27 | C31 | N5 | C16 | 120.2° | 178.6° |
| H28 | C31 | N5 | C16 | 119.8° | 58.6° |
| H31 | C24 | C25 | H33 | 0.1° | 0.0° |
| H32 | C28 | C27 | H34 | 0.3° | 0.1° |
| H35 | C29 | H36 | H37 | 120.0° | 120.1° |
| H38 | C30 | H39 | H40 | 120.0° | 120.0° |
| C32 | N7 | C37 | C21 | 179.6° | 179.2° |
| N7 | C32 | C33 | C34 | 117.7° | 121.3° |
| N7 | C32 | C33 | H41 | 119.9° | 118.5° |
| N7 | C32 | C34 | H41 | 119.1° | 119.4° |
| N7 | C32 | C33 | O8 | 118.1° | 62.7° |
| N7 | C32 | C34 | C35 | 51.6° | 43.4° |
| C32 | N7 | C37 | C36 | 68.3° | 56.3° |
| C32 | N7 | C37 | H42 | 172.5° | 176.3° |
| C32 | N7 | C37 | H43 | 51.0° | 63.6° |
| N7 | C32 | C34 | H44 | 171.6° | 163.7° |
| N7 | C32 | C34 | H45 | 68.3° | 76.9° |
| N7 | C32 | C33 | N8 | 60.0° | 117.2° |
| C37 | N7 | C32 | C33 | 50.4° | 68.8° |
| C37 | N7 | C32 | C34 | 70.9° | 52.9° |
| N7 | C37 | C36 | C35 | 51.9° | 49.2° |
| N7 | C37 | C36 | H42 | 119.3° | 120.0° |
| N7 | C37 | C36 | H43 | 119.3° | 120.0° |
| C37 | N7 | C32 | H41 | 170.0° | 172.6° |
| N7 | C37 | H42 | H43 | 122.1° | 120.1° |
| N7 | C37 | C36 | H46 | 65.1° | 70.5° |
| N7 | C37 | C36 | C53 | 179.7° | 168.9° |
| C33 | C32 | C34 | H41 | 122.1° | 120.0° |
| C32 | C33 | O8 | N8 | 177.9° | 179.9° |
| C33 | C32 | C34 | C35 | 67.2° | 77.2° |
| C33 | C32 | C34 | H44 | 52.7° | 43.1° |
| C33 | C32 | C34 | H45 | 172.8° | 162.4° |
| C32 | C33 | N8 | H47 | 3.0° | 22.2° |
| C32 | C33 | N8 | C39 | 177.0° | 157.8° |
| C33 | C32 | N7 | C21 | 130.0° | 110.3° |
| C34 | C32 | C33 | O8 | 0.4° | 58.5° |
| C32 | C34 | C35 | H44 | 119.9° | 120.3° |
| C32 | C34 | C35 | H45 | 119.9° | 120.3° |
| C32 | C34 | C35 | O9 | 129.6° | 132.4° |
| C32 | C34 | C35 | C36 | 42.2° | 47.6° |
| C32 | C34 | H44 | H45 | 120.2° | 119.4° |
| C34 | C32 | N7 | C21 | 108.7° | 128.0° |
| C34 | C32 | C33 | N8 | 177.7° | 121.6° |
| O8 | C33 | C32 | H41 | 122.0° | 178.8° |
| O8 | C33 | N8 | H47 | 178.9° | 157.9° |
| O8 | C33 | N8 | C39 | 1.0° | 22.1° |
| C34 | C35 | O9 | C36 | 171.3° | 180.0° |
| C34 | C35 | C36 | C37 | 42.8° | 50.3° |
| C35 | C34 | C32 | H41 | 170.7° | 162.8° |
| C35 | C34 | H44 | H45 | 120.2° | 119.4° |
| C34 | C35 | C36 | H46 | 74.3° | 69.4° |
| C34 | C35 | C36 | C53 | 169.2° | 170.0° |
| O9 | C35 | C36 | C37 | 128.7° | 129.7° |
| O9 | C35 | C34 | H44 | 9.7° | 12.1° |
| O9 | C35 | C34 | H45 | 110.5° | 107.3° |
| O9 | C35 | C36 | H46 | 114.3° | 110.6° |
| O9 | C35 | C36 | C53 | 2.3° | 10.0° |
| C35 | C36 | C37 | H46 | 117.0° | 119.7° |
| C35 | C36 | C37 | C53 | 128.4° | 119.7° |
| C35 | C36 | C37 | H42 | 171.2° | 169.2° |
| C35 | C36 | C37 | H43 | 67.4° | 70.7° |
| C36 | C35 | C34 | H44 | 162.1° | 168.0° |
| C36 | C35 | C34 | H45 | 77.8° | 72.7° |
| C35 | C36 | H46 | C53 | 121.1° | 120.4° |
| C35 | C36 | C53 | S1 | 80.9° | 65.0° |
| C35 | C36 | C53 | H66 | 38.9° | 175.0° |
| C35 | C36 | C53 | H67 | 159.3° | 55.0° |
| C36 | C37 | H42 | H43 | 122.1° | 120.1° |
| C37 | C36 | H46 | C53 | 116.7° | 120.5° |
| C37 | C36 | C53 | S1 | 150.2° | 176.0° |
| C37 | C36 | C53 | H66 | 90.0° | 56.0° |
| C37 | C36 | C53 | H67 | 30.4° | 64.0° |
| C36 | C37 | N7 | C21 | 111.4° | 124.5° |
| H41 | C32 | C34 | H44 | 69.4° | 76.9° |
| H41 | C32 | C34 | H45 | 50.8° | 42.5° |
| H41 | C32 | N7 | C21 | 10.4° | 8.2° |
| H41 | C32 | C33 | N8 | 60.0° | 1.3° |
| H42 | C37 | C36 | H46 | 54.2° | 49.5° |
| H42 | C37 | N7 | C21 | 7.9° | 4.6° |
| H42 | C37 | C36 | C53 | 60.5° | 71.1° |
| H43 | C37 | C36 | H46 | 175.6° | 169.6° |
| H43 | C37 | N7 | C21 | 129.4° | 115.6° |
| H43 | C37 | C36 | C53 | 61.0° | 49.0° |
| H46 | C36 | C53 | S1 | 35.6° | 55.4° |
| H46 | C36 | C53 | H66 | 155.4° | 64.5° |
| H46 | C36 | C53 | H67 | 84.2° | 175.5° |
| O10 | C38 | C39 | O4 | 179.6° | 180.0° |
| O10 | C38 | C39 | N8 | 166.4° | 81.7° |
| O10 | C38 | C39 | C40 | 67.2° | 158.6° |
| O10 | C38 | C39 | H48 | 45.9° | 37.9° |
| H47 | N8 | C39 | C38 | 95.6° | 30.7° |
| H47 | N8 | C39 | C33 | 180.0° | 180.0° |
| H47 | N8 | C39 | C40 | 34.5° | 150.3° |
| H47 | N8 | C39 | H48 | 144.1° | 89.0° |
| C38 | C39 | N8 | C40 | 130.1° | 119.6° |
| C38 | C39 | N8 | H48 | 120.4° | 119.7° |
| C38 | C39 | C40 | H48 | 113.6° | 120.7° |
| C38 | C39 | C40 | C44 | 178.8° | 110.7° |
| C38 | C39 | C40 | C45 | 1.5° | 69.7° |
| C38 | C39 | N8 | C33 | 84.4° | 149.3° |
| N8 | C39 | C40 | H48 | 110.5° | 120.6° |
| N8 | C39 | C40 | C44 | 45.3° | 130.7° |
| N8 | C39 | C40 | C45 | 134.3° | 48.9° |
| N8 | C39 | C38 | O4 | 14.0° | 98.2° |
| C39 | C40 | C44 | C45 | 179.7° | 179.6° |
| C39 | C40 | C44 | C42 | 179.7° | 180.0° |
| C39 | C40 | C44 | H52 | 0.3° | 0.2° |
| C39 | C40 | C45 | C43 | 179.6° | 180.0° |
| C39 | C40 | C45 | H53 | 0.4° | 0.0° |
| C40 | C39 | C38 | O4 | 112.4° | 21.4° |
| C40 | C39 | N8 | C33 | 145.5° | 29.7° |
| H48 | C39 | C40 | C44 | 65.2° | 10.1° |
| H48 | C39 | C40 | C45 | 115.2° | 169.6° |
| H48 | C39 | C38 | O4 | 134.5° | 142.2° |
| H48 | C39 | N8 | C33 | 35.9° | 91.0° |
| C40 | C44 | C42 | C41 | 0.2° | 0.2° |
| C40 | C44 | C42 | H50 | 179.8° | 179.7° |
| C40 | C44 | C42 | H52 | 180.0° | 179.8° |
| C44 | C40 | C45 | C43 | 0.1° | 0.4° |
| C44 | C40 | C45 | H53 | 179.9° | 179.6° |
| C42 | C41 | H49 | C43 | 180.0° | 179.9° |
| C41 | C42 | H50 | C44 | 180.0° | 179.9° |
| C42 | C41 | C43 | H51 | 179.7° | 180.0° |
| C41 | C42 | C44 | H52 | 179.8° | 180.0° |
| C42 | C41 | C43 | C45 | 0.3° | 0.2° |
| H49 | C41 | C42 | H50 | 0.3° | 0.1° |
| H49 | C41 | C43 | H51 | 0.3° | 0.1° |
| H49 | C41 | C42 | C44 | 179.6° | 179.8° |
| H49 | C41 | C43 | C45 | 179.7° | 179.7° |
| H50 | C42 | C41 | C43 | 179.7° | 180.0° |
| H50 | C42 | C44 | H52 | 0.2° | 0.1° |
| C41 | C43 | H51 | C45 | 180.0° | 179.8° |
| C43 | C41 | C42 | C44 | 0.3° | 0.1° |
| C41 | C43 | C45 | C40 | 0.1° | 0.1° |
| C41 | C43 | C45 | H53 | 179.9° | 179.9° |
| H51 | C43 | C45 | C40 | 179.9° | 179.7° |
| H51 | C43 | C45 | H53 | 0.1° | 0.3° |
| C42 | C44 | C40 | C45 | 0.0° | 0.4° |
| H52 | C44 | C40 | C45 | 180.0° | 179.8° |
| C40 | C45 | C43 | H53 | 180.0° | 180.0° |
| C46 | N9 | C50 | C51 | 120.1° | 124.1° |
| N9 | C46 | C47 | H54 | 120.3° | 119.9° |
| N9 | C46 | C47 | H55 | 120.3° | 120.0° |
| N9 | C46 | C47 | S1 | 122.8° | 119.8° |
| N9 | C46 | C47 | C48 | 0.7° | 0.1° |
| C46 | N9 | C50 | C49 | 62.4° | 62.0° |
| C46 | N9 | C51 | C52 | 56.6° | 62.0° |
| N9 | C46 | H54 | H55 | 119.0° | 120.1° |
| N9 | C46 | C47 | H56 | 120.8° | 119.9° |
| C46 | N9 | C50 | H60 | 58.0° | 58.0° |
| C46 | N9 | C50 | H61 | 177.3° | 178.0° |
| C46 | N9 | C51 | H62 | 176.8° | 178.0° |
| C46 | N9 | C51 | H63 | 63.6° | 58.0° |
| C50 | N9 | C46 | C47 | 59.3° | 62.0° |
| N9 | C50 | C49 | C48 | 4.3° | 0.0° |
| N9 | C50 | C49 | H60 | 120.4° | 119.9° |
| N9 | C50 | C49 | H61 | 120.3° | 120.0° |
| C50 | N9 | C51 | C52 | 63.4° | 62.1° |
| C50 | N9 | C46 | H54 | 179.6° | 178.0° |
| C50 | N9 | C46 | H55 | 61.0° | 57.9° |
| N9 | C50 | C49 | H58 | 115.3° | 119.8° |
| N9 | C50 | C49 | H59 | 124.1° | 119.8° |
| N9 | C50 | H60 | H61 | 118.9° | 120.0° |
| C50 | N9 | C51 | H62 | 56.8° | 57.9° |
| C50 | N9 | C51 | H63 | 176.4° | 178.0° |
| C51 | N9 | C46 | C47 | 61.1° | 62.0° |
| C51 | N9 | C50 | C49 | 57.8° | 62.1° |
| N9 | C51 | C52 | H62 | 120.2° | 120.0° |
| N9 | C51 | C52 | H63 | 120.2° | 120.0° |
| N9 | C51 | C52 | C48 | 5.9° | 0.1° |
| C51 | N9 | C46 | H54 | 59.2° | 57.9° |
| C51 | N9 | C46 | H55 | 178.6° | 178.0° |
| C51 | N9 | C50 | H60 | 178.1° | 178.0° |
| C51 | N9 | C50 | H61 | 62.6° | 57.9° |
| N9 | C51 | H62 | H63 | 119.4° | 120.1° |
| N9 | C51 | C52 | H64 | 125.7° | 119.7° |
| N9 | C51 | C52 | H65 | 113.8° | 119.9° |
| C46 | C47 | S1 | C48 | 120.3° | 119.3° |
| C46 | C47 | S1 | H56 | 118.2° | 120.2° |
| C46 | C47 | C48 | H56 | 119.8° | 119.9° |
| C46 | C47 | C48 | C49 | 58.6° | 58.9° |
| C46 | C47 | C48 | C52 | 60.3° | 59.0° |
| C46 | C47 | S1 | C53 | 179.1° | 65.0° |
| C47 | C46 | H54 | H55 | 119.0° | 120.1° |
| C46 | C47 | C48 | H57 | 179.3° | 179.6° |
| S1 | C47 | C48 | H56 | 119.7° | 120.3° |
| S1 | C47 | C48 | C49 | 61.8° | 60.8° |
| S1 | C47 | C48 | C52 | 179.2° | 178.7° |
| S1 | C47 | C46 | H54 | 116.9° | 120.3° |
| S1 | C47 | C46 | H55 | 2.5° | 0.1° |
| S1 | C47 | C48 | H57 | 60.3° | 59.8° |
| C47 | S1 | C53 | H66 | 61.8° | 60.0° |
| C47 | S1 | C53 | H67 | 58.6° | 60.0° |
| C47 | S1 | C53 | C36 | 178.4° | 180.0° |
| C47 | C48 | C49 | C52 | 116.5° | 117.8° |
| C47 | C48 | C49 | H57 | 122.2° | 120.7° |
| C47 | C48 | C49 | C50 | 55.6° | 59.0° |
| C47 | C48 | C52 | C51 | 64.2° | 59.0° |
| C47 | C48 | C52 | H57 | 119.2° | 121.1° |
| C48 | C47 | S1 | C53 | 60.6° | 175.6° |
| C48 | C47 | C46 | H54 | 119.6° | 120.0° |
| C48 | C47 | C46 | H55 | 121.0° | 119.9° |
| C47 | C48 | C49 | H58 | 175.3° | 178.7° |
| C47 | C48 | C49 | H59 | 64.1° | 60.8° |
| C47 | C48 | C52 | H64 | 176.0° | 60.8° |
| C47 | C48 | C52 | H65 | 55.6° | 178.8° |
| C48 | C49 | C50 | H58 | 119.7° | 119.8° |
| C48 | C49 | C50 | H59 | 119.7° | 119.8° |
| C49 | C48 | C52 | C51 | 55.3° | 58.9° |
| C49 | C48 | C52 | H57 | 121.3° | 121.0° |
| C49 | C48 | C47 | H56 | 178.5° | 178.8° |
| C48 | C49 | H58 | H59 | 120.9° | 120.3° |
| C48 | C49 | C50 | H60 | 116.0° | 120.0° |
| C48 | C49 | C50 | H61 | 124.7° | 119.9° |
| C49 | C48 | C52 | H64 | 64.5° | 178.7° |
| C49 | C48 | C52 | H65 | 175.1° | 60.9° |
| C50 | C49 | C48 | C52 | 60.9° | 58.9° |
| C50 | C49 | C48 | H57 | 177.9° | 179.7° |
| C50 | C49 | H58 | H59 | 120.9° | 120.3° |
| C49 | C50 | H60 | H61 | 118.9° | 120.1° |
| C51 | C52 | C48 | H64 | 119.8° | 119.8° |
| C51 | C52 | C48 | H65 | 119.8° | 119.8° |
| C51 | C52 | C48 | H57 | 176.6° | 179.9° |
| C52 | C51 | H62 | H63 | 119.4° | 120.1° |
| C51 | C52 | H64 | H65 | 120.6° | 120.3° |
| C52 | C48 | C47 | H56 | 59.5° | 60.9° |
| C52 | C48 | C49 | H58 | 58.8° | 60.9° |
| C52 | C48 | C49 | H59 | 179.4° | 178.7° |
| C48 | C52 | C51 | H62 | 114.3° | 119.9° |
| C48 | C52 | C51 | H63 | 126.1° | 120.0° |
| C48 | C52 | H64 | H65 | 120.6° | 120.3° |
| C53 | S1 | C47 | H56 | 60.9° | 55.2° |
| S1 | C53 | H66 | H67 | 120.5° | 120.0° |
| S1 | C53 | H66 | C36 | 118.9° | 120.0° |
| S1 | C53 | H67 | C36 | 118.9° | 120.0° |
| H54 | C46 | C47 | H56 | 0.5° | 0.0° |
| H55 | C46 | C47 | H56 | 118.9° | 120.1° |
| H56 | C47 | C48 | H57 | 59.5° | 60.5° |
| H57 | C48 | C49 | H58 | 62.4° | 60.5° |
| H57 | C48 | C49 | H59 | 58.1° | 59.9° |
| H57 | C48 | C52 | H64 | 56.8° | 60.2° |
| H57 | C48 | C52 | H65 | 63.6° | 60.1° |
| H58 | C49 | C50 | H60 | 124.3° | 120.2° |
| H58 | C49 | C50 | H61 | 5.0° | 0.1° |
| H59 | C49 | C50 | H60 | 3.7° | 0.2° |
| H59 | C49 | C50 | H61 | 115.6° | 120.3° |
| H62 | C51 | C52 | H64 | 5.5° | 120.3° |
| H62 | C51 | C52 | H65 | 126.0° | 0.1° |
| H63 | C51 | C52 | H64 | 114.1° | 0.2° |
| H63 | C51 | C52 | H65 | 6.3° | 120.2° |
| H66 | C53 | H67 | C36 | 120.6° | 120.0° |
