A1BWF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C7 | sing | 1.53Å | 1.52Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| N2 | C12 | sing | 1.47Å | 1.47Å | |
| N2 | C9 | sing | 1.47Å | 1.47Å | |
| N2 | C15 | sing | 1.47Å | 1.47Å | |
| C12 | C13 | sing | 1.53Å | 1.51Å | |
| C7 | C6 | sing | 1.53Å | 1.52Å | |
| C13 | N3 | sing | 1.47Å | 1.46Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C6 | C11 | sing | 1.53Å | 1.52Å | |
| C6 | N1 | sing | 1.47Å | 1.46Å | |
| C15 | C14 | sing | 1.53Å | 1.51Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C46 | C44 | sing | 1.53Å | 1.52Å | |
| N | C4 | doub | 1.32Å | 1.33Å | Aromatic |
| N | C5 | sing | 1.33Å | 1.33Å | Aromatic |
| C4 | C3 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | N1 | sing | 1.38Å | 1.34Å | |
| C5 | N8 | doub | 1.32Å | 1.33Å | Aromatic |
| N3 | C16 | sing | 1.47Å | 1.47Å | |
| N3 | C14 | sing | 1.47Å | 1.47Å | |
| C16 | C17 | sing | 1.53Å | 1.52Å | |
| N8 | C43 | sing | 1.33Å | 1.33Å | Aromatic |
| C3 | C43 | doub | 1.41Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.46Å | 1.44Å | |
| C17 | C18 | sing | 1.53Å | 1.52Å | |
| C43 | N9 | sing | 1.37Å | 1.38Å | |
| C2 | C1 | doub | 1.36Å | 1.34Å | |
| C44 | N9 | sing | 1.46Å | 1.48Å | |
| C44 | C45 | sing | 1.53Å | 1.52Å | |
| N9 | C | sing | 1.35Å | 1.39Å | |
| C1 | C | sing | 1.41Å | 1.43Å | |
| C18 | C19 | sing | 1.53Å | 1.52Å | |
| C | O | doub | 1.22Å | 1.22Å | |
| C19 | C20 | sing | 1.51Å | 1.51Å | |
| C42 | C39 | sing | 1.53Å | 1.53Å | |
| O4 | C20 | doub | 1.21Å | 1.22Å | |
| C20 | N4 | sing | 1.35Å | 1.33Å | |
| N4 | C21 | sing | 1.46Å | 1.45Å | |
| C41 | C39 | sing | 1.53Å | 1.53Å | |
| C39 | C21 | sing | 1.53Å | 1.56Å | |
| C39 | C40 | sing | 1.53Å | 1.53Å | |
| C21 | C22 | sing | 1.51Å | 1.53Å | |
| C22 | O3 | doub | 1.21Å | 1.21Å | |
| C22 | N5 | sing | 1.35Å | 1.34Å | |
| C23 | N5 | sing | 1.47Å | 1.46Å | |
| C23 | C24 | sing | 1.55Å | 1.52Å | |
| N5 | C25 | sing | 1.47Å | 1.47Å | |
| O1 | C24 | sing | 1.43Å | 1.42Å | |
| C24 | C26 | sing | 1.55Å | 1.52Å | |
| C25 | C26 | sing | 1.54Å | 1.53Å | |
| C25 | C27 | sing | 1.51Å | 1.52Å | |
| O2 | C27 | doub | 1.21Å | 1.23Å | |
| C27 | N6 | sing | 1.35Å | 1.33Å | |
| N6 | C28 | sing | 1.47Å | 1.46Å | |
| C28 | C29 | sing | 1.51Å | 1.51Å | |
| C29 | C32 | doub | 1.38Å | 1.39Å | Aromatic |
| C29 | C30 | sing | 1.38Å | 1.39Å | Aromatic |
| C32 | C33 | sing | 1.38Å | 1.38Å | Aromatic |
| C30 | C31 | doub | 1.38Å | 1.38Å | Aromatic |
| C33 | C34 | doub | 1.39Å | 1.39Å | Aromatic |
| C31 | C34 | sing | 1.39Å | 1.39Å | Aromatic |
| C34 | C35 | sing | 1.48Å | 1.48Å | |
| S | C35 | sing | 1.76Å | 1.72Å | Aromatic |
| S | C37 | sing | 1.71Å | 1.72Å | Aromatic |
| C35 | C36 | doub | 1.35Å | 1.37Å | Aromatic |
| C36 | C38 | sing | 1.51Å | 1.49Å | |
| C36 | N7 | sing | 1.32Å | 1.38Å | Aromatic |
| C37 | N7 | doub | 1.29Å | 1.29Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H20 | sing | 1.09Å | 1.10Å | |
| C19 | H21 | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.08Å | 1.08Å | |
| C21 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H24 | sing | 1.09Å | 1.10Å | |
| C23 | H25 | sing | 1.09Å | 1.10Å | |
| C24 | H26 | sing | 1.09Å | 1.10Å | |
| C25 | H27 | sing | 1.09Å | 1.10Å | |
| C26 | H28 | sing | 1.09Å | 1.10Å | |
| C26 | H29 | sing | 1.09Å | 1.10Å | |
| C28 | H30 | sing | 1.09Å | 1.10Å | |
| C28 | H31 | sing | 1.09Å | 1.10Å | |
| C30 | H32 | sing | 1.08Å | 1.08Å | |
| C31 | H33 | sing | 1.08Å | 1.08Å | |
| C32 | H34 | sing | 1.08Å | 1.08Å | |
| C33 | H35 | sing | 1.08Å | 1.08Å | |
| C37 | H36 | sing | 1.08Å | 1.08Å | |
| C38 | H37 | sing | 1.09Å | 1.10Å | |
| C38 | H38 | sing | 1.09Å | 1.10Å | |
| C38 | H39 | sing | 1.09Å | 1.10Å | |
| C4 | H40 | sing | 1.08Å | 1.08Å | |
| C40 | H41 | sing | 1.09Å | 1.10Å | |
| C40 | H42 | sing | 1.09Å | 1.10Å | |
| C40 | H43 | sing | 1.09Å | 1.10Å | |
| C41 | H44 | sing | 1.09Å | 1.10Å | |
| C41 | H45 | sing | 1.09Å | 1.10Å | |
| C41 | H46 | sing | 1.09Å | 1.10Å | |
| C42 | H47 | sing | 1.09Å | 1.10Å | |
| C42 | H48 | sing | 1.09Å | 1.10Å | |
| C42 | H49 | sing | 1.09Å | 1.10Å | |
| C44 | H50 | sing | 1.09Å | 1.10Å | |
| C45 | H51 | sing | 1.09Å | 1.10Å | |
| C45 | H52 | sing | 1.09Å | 1.10Å | |
| C45 | H53 | sing | 1.09Å | 1.10Å | |
| C46 | H54 | sing | 1.09Å | 1.10Å | |
| C46 | H55 | sing | 1.09Å | 1.10Å | |
| C46 | H56 | sing | 1.09Å | 1.10Å | |
| C6 | H57 | sing | 1.09Å | 1.10Å | |
| C7 | H58 | sing | 1.09Å | 1.10Å | |
| C7 | H59 | sing | 1.09Å | 1.10Å | |
| C8 | H60 | sing | 1.09Å | 1.10Å | |
| C8 | H61 | sing | 1.09Å | 1.10Å | |
| C9 | H62 | sing | 1.09Å | 1.10Å | |
| N1 | H63 | sing | 0.97Å | 1.00Å | |
| N4 | H66 | sing | 0.97Å | 1.00Å | |
| N6 | H67 | sing | 0.97Å | 1.00Å | |
| O1 | H68 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | C8 | C9 | 109.3° | 109.5° |
| C8 | C7 | C6 | 112.1° | 109.5° |
| C8 | C7 | H58 | 108.8° | 109.5° |
| C8 | C7 | H59 | 108.8° | 109.5° |
| C7 | C8 | H60 | 109.5° | 109.5° |
| C7 | C8 | H61 | 109.5° | 109.5° |
| C8 | C9 | N2 | 115.1° | 109.5° |
| C8 | C9 | C10 | 110.3° | 109.4° |
| C9 | C8 | H60 | 109.5° | 109.4° |
| C9 | C8 | H61 | 109.5° | 109.4° |
| C8 | C9 | H62 | 105.4° | 109.5° |
| C12 | N2 | C9 | 112.8° | 111.0° |
| C12 | N2 | C15 | 109.1° | 110.9° |
| N2 | C12 | C13 | 110.0° | 109.4° |
| N2 | C12 | H6 | 109.3° | 109.5° |
| N2 | C12 | H7 | 109.3° | 109.5° |
| C9 | N2 | C15 | 112.4° | 111.0° |
| N2 | C9 | C10 | 113.7° | 109.4° |
| N2 | C9 | H62 | 106.0° | 109.5° |
| N2 | C15 | C14 | 110.7° | 109.4° |
| N2 | C15 | H12 | 109.2° | 109.5° |
| N2 | C15 | H13 | 109.2° | 109.5° |
| C12 | C13 | N3 | 110.4° | 109.4° |
| C13 | C12 | H6 | 109.3° | 109.5° |
| C13 | C12 | H7 | 109.3° | 109.5° |
| C12 | C13 | H8 | 109.3° | 109.5° |
| C12 | C13 | H9 | 109.2° | 109.5° |
| C7 | C6 | C11 | 111.0° | 109.5° |
| C7 | C6 | N1 | 111.9° | 109.4° |
| C7 | C6 | H57 | 108.5° | 109.5° |
| C6 | C7 | H58 | 108.8° | 109.5° |
| C6 | C7 | H59 | 108.8° | 109.5° |
| C13 | N3 | C16 | 111.4° | 111.0° |
| C13 | N3 | C14 | 109.1° | 110.9° |
| N3 | C13 | H8 | 109.2° | 109.5° |
| N3 | C13 | H9 | 109.3° | 109.5° |
| C9 | C10 | C11 | 108.5° | 109.5° |
| C9 | C10 | H2 | 109.7° | 109.5° |
| C9 | C10 | H3 | 109.7° | 109.5° |
| C10 | C9 | H62 | 105.5° | 109.5° |
| C11 | C6 | N1 | 107.4° | 109.5° |
| C6 | C11 | C10 | 112.1° | 109.5° |
| C6 | C11 | H4 | 108.8° | 109.5° |
| C6 | C11 | H5 | 108.8° | 109.5° |
| C11 | C6 | H57 | 108.6° | 109.5° |
| C6 | N1 | C5 | 127.1° | 120.0° |
| N1 | C6 | H57 | 109.4° | 109.5° |
| C6 | N1 | H63 | 104.9° | 120.0° |
| C15 | C14 | N3 | 110.6° | 109.3° |
| C15 | C14 | H10 | 109.2° | 109.5° |
| C15 | C14 | H11 | 109.2° | 109.5° |
| C14 | C15 | H12 | 109.1° | 109.5° |
| C14 | C15 | H13 | 109.2° | 109.4° |
| C11 | C10 | H2 | 109.7° | 109.5° |
| C11 | C10 | H3 | 109.7° | 109.4° |
| C10 | C11 | H4 | 108.8° | 109.5° |
| C10 | C11 | H5 | 108.8° | 109.5° |
| C46 | C44 | N9 | 111.6° | 109.5° |
| C46 | C44 | C45 | 114.4° | 109.5° |
| C46 | C44 | H50 | 105.9° | 109.4° |
| C44 | C46 | H54 | 109.5° | 109.5° |
| C44 | C46 | H55 | 109.5° | 109.5° |
| C44 | C46 | H56 | 109.4° | 109.5° |
| C4 | N | C5 | 116.8° | 121.2° |
| N | C4 | C3 | 122.3° | 118.4° |
| N | C4 | H40 | 118.9° | 120.8° |
| N | C5 | N1 | 115.2° | 118.7° |
| N | C5 | N8 | 126.8° | 122.5° |
| C4 | C3 | C43 | 115.3° | 118.8° |
| C4 | C3 | C2 | 127.4° | 122.0° |
| C3 | C4 | H40 | 118.9° | 120.8° |
| N1 | C5 | N8 | 117.4° | 118.8° |
| C5 | N1 | H63 | 104.9° | 120.0° |
| C5 | N8 | C43 | 115.4° | 120.4° |
| C16 | N3 | C14 | 111.6° | 111.0° |
| N3 | C16 | C17 | 113.3° | 109.5° |
| N3 | C16 | H14 | 108.5° | 109.5° |
| N3 | C16 | H15 | 108.5° | 109.5° |
| N3 | C14 | H10 | 109.2° | 109.5° |
| N3 | C14 | H11 | 109.2° | 109.5° |
| C16 | C17 | C18 | 113.1° | 109.5° |
| C17 | C16 | H14 | 108.5° | 109.5° |
| C17 | C16 | H15 | 108.5° | 109.5° |
| C16 | C17 | H16 | 108.5° | 109.5° |
| C16 | C17 | H17 | 108.6° | 109.5° |
| N8 | C43 | C3 | 123.4° | 118.7° |
| N8 | C43 | N9 | 116.9° | 121.7° |
| C43 | C3 | C2 | 117.2° | 119.2° |
| C3 | C43 | N9 | 119.7° | 119.6° |
| C3 | C2 | C1 | 121.3° | 118.3° |
| C3 | C2 | H22 | 119.3° | 120.8° |
| C17 | C18 | C19 | 113.1° | 109.4° |
| C18 | C17 | H16 | 108.5° | 109.5° |
| C18 | C17 | H17 | 108.5° | 109.5° |
| C17 | C18 | H18 | 108.5° | 109.5° |
| C17 | C18 | H19 | 108.5° | 109.5° |
| C43 | N9 | C44 | 114.5° | 119.6° |
| C43 | N9 | C | 123.9° | 120.9° |
| C2 | C1 | C | 122.4° | 120.2° |
| C2 | C1 | H1 | 118.8° | 119.9° |
| C1 | C2 | H22 | 119.4° | 120.9° |
| N9 | C44 | C45 | 111.9° | 109.5° |
| C44 | N9 | C | 121.3° | 119.5° |
| N9 | C44 | H50 | 106.4° | 109.4° |
| C45 | C44 | H50 | 105.9° | 109.5° |
| C44 | C45 | H51 | 109.5° | 109.4° |
| C44 | C45 | H52 | 109.4° | 109.5° |
| C44 | C45 | H53 | 109.5° | 109.5° |
| N9 | C | C1 | 115.4° | 121.8° |
| N9 | C | O | 120.6° | 119.0° |
| C1 | C | O | 124.0° | 119.1° |
| C | C1 | H1 | 118.8° | 119.8° |
| C18 | C19 | C20 | 112.6° | 109.5° |
| C19 | C18 | H18 | 108.6° | 109.5° |
| C19 | C18 | H19 | 108.5° | 109.5° |
| C18 | C19 | H20 | 108.7° | 109.5° |
| C18 | C19 | H21 | 108.7° | 109.5° |
| C19 | C20 | O4 | 121.6° | 120.0° |
| C19 | C20 | N4 | 115.8° | 120.0° |
| C20 | C19 | H20 | 108.7° | 109.5° |
| C20 | C19 | H21 | 108.7° | 109.5° |
| C42 | C39 | C41 | 108.8° | 109.4° |
| C42 | C39 | C21 | 109.3° | 109.5° |
| C42 | C39 | C40 | 108.8° | 109.5° |
| C39 | C42 | H47 | 109.5° | 109.5° |
| C39 | C42 | H48 | 109.5° | 109.5° |
| C39 | C42 | H49 | 109.5° | 109.5° |
| O4 | C20 | N4 | 122.6° | 120.0° |
| C20 | N4 | C21 | 122.4° | 120.0° |
| C20 | N4 | H66 | 118.8° | 120.0° |
| N4 | C21 | C39 | 111.6° | 109.4° |
| N4 | C21 | C22 | 107.1° | 109.5° |
| N4 | C21 | H23 | 108.8° | 109.5° |
| C21 | N4 | H66 | 118.8° | 120.0° |
| C41 | C39 | C21 | 110.2° | 109.5° |
| C41 | C39 | C40 | 108.9° | 109.5° |
| C39 | C41 | H44 | 109.5° | 109.4° |
| C39 | C41 | H45 | 109.5° | 109.5° |
| C39 | C41 | H46 | 109.5° | 109.4° |
| C21 | C39 | C40 | 110.7° | 109.5° |
| C39 | C21 | C22 | 114.0° | 109.5° |
| C39 | C21 | H23 | 107.5° | 109.4° |
| C39 | C40 | H41 | 109.5° | 109.5° |
| C39 | C40 | H42 | 109.4° | 109.5° |
| C39 | C40 | H43 | 109.5° | 109.5° |
| C21 | C22 | O3 | 119.5° | 120.0° |
| C21 | C22 | N5 | 119.0° | 120.0° |
| C22 | C21 | H23 | 107.8° | 109.5° |
| O3 | C22 | N5 | 121.5° | 120.0° |
| C22 | N5 | C23 | 126.0° | 125.6° |
| C22 | N5 | C25 | 121.8° | 125.7° |
| N5 | C23 | C24 | 102.8° | 104.8° |
| C23 | N5 | C25 | 112.1° | 108.7° |
| N5 | C23 | H24 | 111.1° | 110.4° |
| N5 | C23 | H25 | 111.1° | 110.4° |
| C23 | C24 | O1 | 110.1° | 111.0° |
| C23 | C24 | C26 | 102.9° | 101.6° |
| C24 | C23 | H24 | 111.1° | 110.4° |
| C24 | C23 | H25 | 111.1° | 110.3° |
| C23 | C24 | H26 | 111.1° | 111.1° |
| N5 | C25 | C26 | 103.0° | 107.3° |
| N5 | C25 | C27 | 113.5° | 109.9° |
| N5 | C25 | H27 | 110.5° | 110.0° |
| O1 | C24 | C26 | 108.7° | 111.0° |
| O1 | C24 | H26 | 112.6° | 110.9° |
| C24 | O1 | H68 | 109.5° | 114.0° |
| C24 | C26 | C25 | 103.2° | 102.9° |
| C26 | C24 | H26 | 111.1° | 111.0° |
| C24 | C26 | H28 | 111.0° | 110.7° |
| C24 | C26 | H29 | 111.0° | 110.7° |
| C26 | C25 | C27 | 110.2° | 109.9° |
| C26 | C25 | H27 | 109.7° | 109.9° |
| C25 | C26 | H28 | 111.0° | 110.7° |
| C25 | C26 | H29 | 111.0° | 110.8° |
| C25 | C27 | O2 | 120.8° | 120.0° |
| C25 | C27 | N6 | 116.0° | 120.0° |
| C27 | C25 | H27 | 109.7° | 109.9° |
| O2 | C27 | N6 | 123.2° | 120.0° |
| C27 | N6 | C28 | 122.2° | 120.0° |
| C27 | N6 | H67 | 118.9° | 120.0° |
| N6 | C28 | C29 | 112.7° | 109.5° |
| N6 | C28 | H30 | 108.7° | 109.5° |
| N6 | C28 | H31 | 108.7° | 109.5° |
| C28 | N6 | H67 | 118.9° | 120.0° |
| C28 | C29 | C32 | 120.9° | 119.8° |
| C28 | C29 | C30 | 120.8° | 119.8° |
| C29 | C28 | H30 | 108.6° | 109.5° |
| C29 | C28 | H31 | 108.6° | 109.4° |
| C32 | C29 | C30 | 118.2° | 120.3° |
| C29 | C32 | C33 | 121.1° | 120.1° |
| C29 | C32 | H34 | 119.4° | 120.0° |
| C29 | C30 | C31 | 121.0° | 120.1° |
| C29 | C30 | H32 | 119.5° | 120.0° |
| C32 | C33 | C34 | 120.6° | 119.9° |
| C33 | C32 | H34 | 119.5° | 120.0° |
| C32 | C33 | H35 | 119.7° | 120.0° |
| C30 | C31 | C34 | 120.7° | 119.9° |
| C31 | C30 | H32 | 119.5° | 119.9° |
| C30 | C31 | H33 | 119.7° | 120.0° |
| C33 | C34 | C31 | 118.3° | 119.7° |
| C33 | C34 | C35 | 120.7° | 120.2° |
| C34 | C33 | H35 | 119.7° | 120.1° |
| C31 | C34 | C35 | 120.9° | 120.1° |
| C34 | C31 | H33 | 119.6° | 120.1° |
| C34 | C35 | S | 119.3° | 126.1° |
| C34 | C35 | C36 | 130.9° | 126.1° |
| C35 | S | C37 | 88.9° | 90.3° |
| S | C35 | C36 | 109.8° | 107.8° |
| S | C37 | N7 | 116.2° | 110.4° |
| S | C37 | H36 | 121.9° | 124.8° |
| C35 | C36 | C38 | 126.9° | 122.9° |
| C35 | C36 | N7 | 114.9° | 114.2° |
| C38 | C36 | N7 | 118.1° | 122.9° |
| C36 | C38 | H37 | 109.5° | 109.5° |
| C36 | C38 | H38 | 109.4° | 109.5° |
| C36 | C38 | H39 | 109.5° | 109.5° |
| C36 | N7 | C37 | 110.2° | 117.3° |
| N7 | C37 | H36 | 121.9° | 124.8° |
| H2 | C10 | H3 | 109.5° | 109.5° |
| H4 | C11 | H5 | 109.5° | 109.5° |
| H6 | C12 | H7 | 109.5° | 109.5° |
| H8 | C13 | H9 | 109.4° | 109.5° |
| H10 | C14 | H11 | 109.5° | 109.5° |
| H12 | C15 | H13 | 109.5° | 109.5° |
| H14 | C16 | H15 | 109.5° | 109.4° |
| H16 | C17 | H17 | 109.5° | 109.5° |
| H18 | C18 | H19 | 109.5° | 109.5° |
| H20 | C19 | H21 | 109.5° | 109.4° |
| H24 | C23 | H25 | 109.5° | 110.4° |
| H28 | C26 | H29 | 109.5° | 110.8° |
| H30 | C28 | H31 | 109.4° | 109.5° |
| H37 | C38 | H38 | 109.5° | 109.4° |
| H37 | C38 | H39 | 109.4° | 109.5° |
| H38 | C38 | H39 | 109.5° | 109.5° |
| H41 | C40 | H42 | 109.4° | 109.5° |
| H41 | C40 | H43 | 109.5° | 109.4° |
| H42 | C40 | H43 | 109.5° | 109.4° |
| H44 | C41 | H45 | 109.5° | 109.5° |
| H44 | C41 | H46 | 109.5° | 109.5° |
| H45 | C41 | H46 | 109.5° | 109.5° |
| H47 | C42 | H48 | 109.5° | 109.4° |
| H47 | C42 | H49 | 109.4° | 109.5° |
| H48 | C42 | H49 | 109.5° | 109.4° |
| H51 | C45 | H52 | 109.5° | 109.5° |
| H51 | C45 | H53 | 109.5° | 109.5° |
| H52 | C45 | H53 | 109.5° | 109.4° |
| H54 | C46 | H55 | 109.5° | 109.4° |
| H54 | C46 | H56 | 109.5° | 109.4° |
| H55 | C46 | H56 | 109.5° | 109.4° |
| H58 | C7 | H59 | 109.5° | 109.5° |
| H60 | C8 | H61 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C7 | C8 | C9 | H60 | 120.0° | 120.0° |
| C7 | C8 | C9 | H61 | 120.0° | 120.0° |
| C7 | C8 | C9 | N2 | 169.1° | 180.0° |
| C8 | C7 | C6 | H58 | 120.4° | 120.0° |
| C8 | C7 | C6 | H59 | 120.4° | 120.0° |
| C7 | C8 | C9 | C10 | 60.7° | 60.0° |
| C8 | C7 | C6 | C11 | 52.4° | 60.0° |
| C8 | C7 | C6 | N1 | 172.5° | 180.0° |
| C8 | C7 | C6 | H57 | 66.8° | 60.0° |
| C8 | C7 | H58 | H59 | 118.8° | 120.0° |
| C7 | C8 | H60 | H61 | 120.1° | 120.1° |
| C7 | C8 | C9 | H62 | 52.7° | 60.0° |
| C8 | C9 | N2 | C12 | 134.5° | 180.0° |
| C8 | C9 | N2 | C10 | 128.5° | 120.0° |
| C8 | C9 | N2 | H62 | 116.1° | 120.0° |
| C8 | C9 | N2 | C15 | 101.6° | 56.2° |
| C9 | C8 | C7 | C6 | 55.8° | 60.0° |
| C8 | C9 | C10 | H62 | 113.3° | 120.0° |
| C8 | C9 | C10 | C11 | 61.7° | 60.0° |
| C8 | C9 | C10 | H2 | 58.2° | 180.0° |
| C8 | C9 | C10 | H3 | 178.5° | 60.0° |
| C9 | C8 | C7 | H58 | 64.6° | 180.0° |
| C9 | C8 | C7 | H59 | 176.2° | 60.0° |
| C9 | C8 | H60 | H61 | 120.1° | 120.0° |
| C12 | N2 | C9 | C15 | 123.8° | 123.8° |
| N2 | C12 | C13 | H6 | 120.1° | 120.0° |
| N2 | C12 | C13 | H7 | 120.1° | 120.0° |
| N2 | C12 | C13 | N3 | 70.5° | 58.4° |
| C12 | N2 | C9 | C10 | 6.0° | 60.0° |
| C12 | N2 | C15 | C14 | 35.5° | 59.3° |
| N2 | C12 | H6 | H7 | 119.7° | 120.0° |
| N2 | C12 | C13 | H8 | 169.3° | 178.4° |
| N2 | C12 | C13 | H9 | 49.6° | 61.6° |
| C12 | N2 | C15 | H12 | 84.7° | 60.7° |
| C12 | N2 | C15 | H13 | 155.7° | 179.3° |
| C12 | N2 | C9 | H62 | 109.4° | 60.0° |
| C9 | N2 | C12 | C13 | 154.0° | 176.9° |
| N2 | C9 | C10 | H62 | 115.7° | 120.0° |
| C9 | N2 | C15 | C14 | 90.4° | 176.8° |
| N2 | C9 | C10 | C11 | 167.4° | 180.0° |
| N2 | C9 | C10 | H2 | 72.8° | 60.0° |
| N2 | C9 | C10 | H3 | 47.5° | 60.0° |
| C9 | N2 | C12 | H6 | 33.9° | 56.8° |
| C9 | N2 | C12 | H7 | 85.9° | 63.2° |
| C9 | N2 | C15 | H12 | 149.5° | 63.2° |
| C9 | N2 | C15 | H13 | 29.8° | 56.8° |
| N2 | C9 | C8 | H60 | 70.9° | 60.0° |
| N2 | C9 | C8 | H61 | 49.1° | 60.1° |
| C15 | N2 | C12 | C13 | 28.3° | 59.3° |
| C15 | N2 | C9 | C10 | 129.9° | 176.2° |
| N2 | C15 | C14 | H12 | 120.2° | 120.0° |
| N2 | C15 | C14 | H13 | 120.2° | 120.0° |
| N2 | C15 | C14 | N3 | 68.9° | 58.4° |
| C15 | N2 | C12 | H6 | 91.8° | 179.3° |
| C15 | N2 | C12 | H7 | 148.4° | 60.7° |
| N2 | C15 | C14 | H10 | 170.9° | 61.5° |
| N2 | C15 | C14 | H11 | 51.2° | 178.4° |
| N2 | C15 | H12 | H13 | 119.4° | 120.1° |
| C15 | N2 | C9 | H62 | 14.5° | 63.8° |
| C12 | C13 | N3 | H8 | 120.2° | 120.0° |
| C12 | C13 | N3 | H9 | 120.1° | 119.9° |
| C12 | C13 | N3 | C16 | 160.7° | 176.8° |
| C12 | C13 | N3 | C14 | 37.1° | 59.3° |
| C13 | C12 | H6 | H7 | 119.7° | 120.1° |
| C12 | C13 | H8 | H9 | 119.5° | 120.0° |
| C7 | C6 | C11 | N1 | 122.6° | 120.0° |
| C7 | C6 | C11 | H57 | 119.2° | 120.0° |
| C7 | C6 | N1 | H57 | 120.3° | 120.0° |
| C7 | C6 | C11 | C10 | 53.8° | 60.0° |
| C7 | C6 | N1 | C5 | 32.7° | 85.0° |
| C7 | C6 | C11 | H4 | 66.5° | 180.0° |
| C7 | C6 | C11 | H5 | 174.2° | 60.0° |
| C6 | C7 | H58 | H59 | 118.8° | 120.0° |
| C6 | C7 | C8 | H60 | 64.2° | 59.9° |
| C6 | C7 | C8 | H61 | 175.7° | 180.0° |
| C7 | C6 | N1 | H63 | 155.0° | 95.1° |
| C13 | N3 | C14 | C15 | 26.9° | 59.3° |
| C13 | N3 | C16 | C14 | 122.2° | 123.8° |
| C13 | N3 | C16 | C17 | 81.7° | 170.0° |
| N3 | C13 | C12 | H6 | 49.6° | 178.4° |
| N3 | C13 | C12 | H7 | 169.4° | 61.6° |
| N3 | C13 | H8 | H9 | 119.6° | 120.1° |
| C13 | N3 | C14 | H10 | 147.1° | 60.6° |
| C13 | N3 | C14 | H11 | 93.2° | 179.3° |
| C13 | N3 | C16 | H14 | 38.9° | 70.0° |
| C13 | N3 | C16 | H15 | 157.7° | 50.0° |
| C9 | C10 | C11 | C6 | 58.2° | 60.0° |
| C9 | C10 | C11 | H2 | 119.8° | 120.0° |
| C9 | C10 | C11 | H3 | 119.8° | 120.0° |
| C9 | C10 | H2 | H3 | 120.5° | 120.0° |
| C9 | C10 | C11 | H4 | 62.2° | 180.0° |
| C9 | C10 | C11 | H5 | 178.6° | 60.0° |
| C10 | C9 | C8 | H60 | 59.3° | 60.0° |
| C10 | C9 | C8 | H61 | 179.3° | 180.0° |
| C11 | C6 | N1 | H57 | 117.6° | 120.0° |
| C6 | C11 | C10 | H4 | 120.4° | 120.0° |
| C6 | C11 | C10 | H5 | 120.4° | 120.0° |
| C11 | C6 | N1 | C5 | 154.8° | 155.0° |
| C6 | C11 | C10 | H2 | 61.6° | 180.0° |
| C6 | C11 | C10 | H3 | 178.0° | 60.0° |
| C6 | C11 | H4 | H5 | 118.9° | 120.0° |
| C11 | C6 | C7 | H58 | 67.9° | 180.0° |
| C11 | C6 | C7 | H59 | 172.8° | 60.0° |
| C11 | C6 | N1 | H63 | 82.9° | 24.9° |
| N1 | C6 | C11 | C10 | 176.5° | 180.0° |
| C6 | N1 | C5 | N | 123.0° | 0.0° |
| C6 | N1 | C5 | H63 | 122.3° | 179.9° |
| C6 | N1 | C5 | N8 | 65.4° | 180.0° |
| N1 | C6 | C11 | H4 | 56.1° | 60.0° |
| N1 | C6 | C11 | H5 | 63.2° | 60.0° |
| N1 | C6 | C7 | H58 | 52.1° | 60.0° |
| N1 | C6 | C7 | H59 | 67.2° | 60.0° |
| C15 | C14 | N3 | C16 | 96.6° | 176.8° |
| C15 | C14 | N3 | H10 | 120.1° | 120.0° |
| C15 | C14 | N3 | H11 | 120.2° | 120.0° |
| C15 | C14 | H10 | H11 | 119.5° | 120.1° |
| C14 | C15 | H12 | H13 | 119.4° | 120.0° |
| C11 | C10 | H2 | H3 | 120.5° | 120.0° |
| C10 | C11 | H4 | H5 | 118.8° | 120.0° |
| C10 | C11 | C6 | H57 | 65.3° | 60.0° |
| C11 | C10 | C9 | H62 | 51.7° | 60.0° |
| C46 | C44 | N9 | C43 | 116.6° | 120.0° |
| C46 | C44 | N9 | C45 | 129.7° | 120.0° |
| C46 | C44 | N9 | H50 | 115.1° | 120.0° |
| C46 | C44 | C45 | H50 | 116.3° | 120.0° |
| C46 | C44 | N9 | C | 57.4° | 60.1° |
| C46 | C44 | C45 | H51 | 180.0° | 60.0° |
| C46 | C44 | C45 | H52 | 60.0° | 60.0° |
| C46 | C44 | C45 | H53 | 60.0° | 180.0° |
| C44 | C46 | H54 | H55 | 120.0° | 120.0° |
| C44 | C46 | H54 | H56 | 120.0° | 120.1° |
| C44 | C46 | H55 | H56 | 120.0° | 120.0° |
| N | C4 | C3 | H40 | 180.0° | 180.0° |
| C4 | N | C5 | N1 | 167.4° | 180.0° |
| C4 | N | C5 | N8 | 3.2° | 0.0° |
| N | C4 | C3 | C43 | 1.6° | 0.0° |
| N | C4 | C3 | C2 | 176.9° | 180.0° |
| C5 | N | C4 | C3 | 0.6° | 0.1° |
| N | C5 | N1 | N8 | 171.5° | 180.0° |
| N | C5 | N8 | C43 | 3.0° | 0.0° |
| C5 | N | C4 | H40 | 179.4° | 180.0° |
| N | C5 | N1 | H63 | 0.7° | 179.9° |
| C4 | C3 | C43 | N8 | 1.9° | 0.0° |
| C4 | C3 | C43 | C2 | 178.7° | 180.0° |
| C4 | C3 | C43 | N9 | 179.9° | 179.9° |
| C4 | C3 | C2 | C1 | 177.8° | 179.9° |
| C4 | C3 | C2 | H22 | 2.3° | 0.0° |
| N1 | C5 | N8 | C43 | 167.5° | 180.0° |
| C5 | N1 | C6 | H57 | 87.6° | 35.0° |
| C5 | N8 | C43 | C3 | 0.2° | 0.0° |
| C5 | N8 | C43 | N9 | 178.1° | 180.0° |
| N8 | C5 | N1 | H63 | 172.2° | 0.1° |
| N3 | C16 | C17 | H14 | 120.6° | 120.0° |
| N3 | C16 | C17 | H15 | 120.6° | 120.0° |
| N3 | C16 | C17 | C18 | 156.6° | 180.0° |
| C16 | N3 | C13 | H8 | 79.1° | 56.8° |
| C16 | N3 | C13 | H9 | 40.6° | 63.2° |
| C16 | N3 | C14 | H10 | 23.6° | 63.2° |
| C16 | N3 | C14 | H11 | 143.3° | 56.8° |
| N3 | C16 | H14 | H15 | 118.2° | 120.0° |
| N3 | C16 | C17 | H16 | 36.1° | 60.0° |
| N3 | C16 | C17 | H17 | 82.8° | 60.0° |
| C14 | N3 | C16 | C17 | 156.1° | 66.2° |
| C14 | N3 | C13 | H8 | 157.3° | 179.3° |
| C14 | N3 | C13 | H9 | 83.0° | 60.6° |
| N3 | C14 | H10 | H11 | 119.5° | 120.0° |
| N3 | C14 | C15 | H12 | 51.3° | 61.6° |
| N3 | C14 | C15 | H13 | 170.9° | 178.4° |
| C14 | N3 | C16 | H14 | 83.3° | 53.8° |
| C14 | N3 | C16 | H15 | 35.6° | 173.8° |
| C16 | C17 | C18 | H16 | 120.5° | 120.0° |
| C16 | C17 | C18 | H17 | 120.6° | 120.0° |
| C16 | C17 | C18 | C19 | 97.2° | 180.0° |
| C17 | C16 | H14 | H15 | 118.3° | 120.0° |
| C16 | C17 | H16 | H17 | 118.3° | 120.0° |
| C16 | C17 | C18 | H18 | 142.3° | 60.0° |
| C16 | C17 | C18 | H19 | 23.3° | 60.0° |
| N8 | C43 | C3 | N9 | 178.2° | 179.9° |
| N8 | C43 | C3 | C2 | 176.8° | 180.0° |
| N8 | C43 | N9 | C44 | 11.3° | 0.0° |
| N8 | C43 | N9 | C | 174.9° | 179.9° |
| C43 | C3 | C2 | C1 | 0.8° | 0.1° |
| C3 | C43 | N9 | C44 | 170.4° | 180.0° |
| C3 | C43 | N9 | C | 3.4° | 0.0° |
| C43 | C3 | C2 | H22 | 179.2° | 180.0° |
| C43 | C3 | C4 | H40 | 178.3° | 180.0° |
| C2 | C3 | C43 | N9 | 1.4° | 0.0° |
| C3 | C2 | C1 | H22 | 180.0° | 179.9° |
| C3 | C2 | C1 | C | 1.1° | 0.1° |
| C3 | C2 | C1 | H1 | 178.9° | 180.0° |
| C2 | C3 | C4 | H40 | 3.1° | 0.0° |
| C17 | C18 | C19 | H18 | 120.5° | 120.0° |
| C17 | C18 | C19 | H19 | 120.5° | 120.0° |
| C17 | C18 | C19 | C20 | 107.8° | 180.0° |
| C18 | C17 | C16 | H14 | 82.8° | 60.0° |
| C18 | C17 | C16 | H15 | 36.1° | 60.0° |
| C18 | C17 | H16 | H17 | 118.3° | 120.0° |
| C17 | C18 | H18 | H19 | 118.4° | 120.0° |
| C17 | C18 | C19 | H20 | 12.7° | 60.0° |
| C17 | C18 | C19 | H21 | 131.8° | 60.0° |
| C43 | N9 | C44 | C | 174.0° | 180.0° |
| C43 | N9 | C44 | C45 | 113.8° | 120.0° |
| C43 | N9 | C | C1 | 3.0° | 0.0° |
| C43 | N9 | C | O | 174.5° | 180.0° |
| C43 | N9 | C44 | H50 | 1.5° | 0.0° |
| C2 | C1 | C | N9 | 0.7° | 0.0° |
| C2 | C1 | C | H1 | 180.0° | 180.0° |
| C2 | C1 | C | O | 176.7° | 179.9° |
| N9 | C44 | C45 | H50 | 115.5° | 120.0° |
| C44 | N9 | C | C1 | 170.4° | 180.0° |
| C44 | N9 | C | O | 12.2° | 0.1° |
| N9 | C44 | C45 | H51 | 51.8° | 60.0° |
| N9 | C44 | C45 | H52 | 171.8° | 180.0° |
| N9 | C44 | C45 | H53 | 68.2° | 60.0° |
| N9 | C44 | C46 | H54 | 180.0° | 180.0° |
| N9 | C44 | C46 | H55 | 60.0° | 60.0° |
| N9 | C44 | C46 | H56 | 60.0° | 60.0° |
| C45 | C44 | N9 | C | 72.3° | 60.0° |
| C44 | C45 | H51 | H52 | 120.0° | 120.0° |
| C44 | C45 | H51 | H53 | 120.0° | 120.0° |
| C44 | C45 | H52 | H53 | 120.0° | 120.0° |
| C45 | C44 | C46 | H54 | 51.6° | 60.0° |
| C45 | C44 | C46 | H55 | 171.7° | 60.0° |
| C45 | C44 | C46 | H56 | 68.3° | 180.0° |
| N9 | C | C1 | O | 177.3° | 179.9° |
| N9 | C | C1 | H1 | 179.3° | 180.0° |
| C | N9 | C44 | H50 | 172.5° | 180.0° |
| C | C1 | C2 | H22 | 178.9° | 180.0° |
| C18 | C19 | C20 | H20 | 120.5° | 120.0° |
| C18 | C19 | C20 | H21 | 120.4° | 120.0° |
| C18 | C19 | C20 | O4 | 67.9° | 0.0° |
| C18 | C19 | C20 | N4 | 111.6° | 180.0° |
| C19 | C18 | C17 | H16 | 23.3° | 60.0° |
| C19 | C18 | C17 | H17 | 142.2° | 60.0° |
| C19 | C18 | H18 | H19 | 118.4° | 120.1° |
| C18 | C19 | H20 | H21 | 118.6° | 120.0° |
| O | C | C1 | H1 | 3.3° | 0.0° |
| C19 | C20 | O4 | N4 | 179.5° | 179.9° |
| C19 | C20 | N4 | C21 | 179.8° | 180.0° |
| C20 | C19 | C18 | H18 | 131.7° | 60.0° |
| C20 | C19 | C18 | H19 | 12.8° | 60.0° |
| C20 | C19 | H20 | H21 | 118.6° | 120.0° |
| C19 | C20 | N4 | H66 | 0.2° | 0.0° |
| C42 | C39 | C21 | N4 | 70.6° | 54.9° |
| C42 | C39 | C41 | C21 | 119.9° | 120.0° |
| C42 | C39 | C41 | C40 | 118.5° | 120.0° |
| C42 | C39 | C21 | C40 | 119.9° | 120.0° |
| C42 | C39 | C21 | C22 | 167.9° | 65.1° |
| C42 | C39 | C21 | H23 | 48.5° | 174.8° |
| C42 | C39 | C40 | H41 | 180.0° | 175.1° |
| C42 | C39 | C40 | H42 | 60.0° | 55.1° |
| C42 | C39 | C40 | H43 | 60.0° | 64.9° |
| C42 | C39 | C41 | H44 | 180.0° | 60.0° |
| C42 | C39 | C41 | H45 | 60.0° | 60.0° |
| C42 | C39 | C41 | H46 | 60.0° | 180.0° |
| C39 | C42 | H47 | H48 | 120.0° | 120.0° |
| C39 | C42 | H47 | H49 | 120.0° | 120.1° |
| C39 | C42 | H48 | H49 | 120.0° | 120.1° |
| O4 | C20 | N4 | C21 | 0.7° | 0.1° |
| O4 | C20 | C19 | H20 | 171.6° | 120.0° |
| O4 | C20 | C19 | H21 | 52.5° | 120.0° |
| O4 | C20 | N4 | H66 | 179.3° | 180.0° |
| C20 | N4 | C21 | H66 | 180.0° | 180.0° |
| C20 | N4 | C21 | C39 | 121.6° | 85.0° |
| C20 | N4 | C21 | C22 | 113.0° | 155.0° |
| N4 | C20 | C19 | H20 | 8.9° | 59.9° |
| N4 | C20 | C19 | H21 | 128.0° | 60.0° |
| C20 | N4 | C21 | H23 | 3.2° | 34.9° |
| N4 | C21 | C39 | C41 | 48.9° | 65.1° |
| N4 | C21 | C39 | C22 | 121.5° | 120.0° |
| N4 | C21 | C39 | H23 | 119.2° | 119.9° |
| N4 | C21 | C39 | C40 | 169.5° | 174.9° |
| N4 | C21 | C22 | H23 | 116.9° | 120.0° |
| N4 | C21 | C22 | O3 | 42.9° | 39.3° |
| N4 | C21 | C22 | N5 | 135.3° | 140.7° |
| C41 | C39 | C21 | C40 | 120.5° | 120.0° |
| C41 | C39 | C21 | C22 | 72.5° | 174.9° |
| C41 | C39 | C21 | H23 | 168.1° | 54.8° |
| C41 | C39 | C40 | H41 | 61.5° | 55.1° |
| C41 | C39 | C40 | H42 | 178.5° | 64.9° |
| C41 | C39 | C40 | H43 | 58.5° | 175.1° |
| C39 | C41 | H44 | H45 | 120.0° | 120.0° |
| C39 | C41 | H44 | H46 | 120.0° | 119.9° |
| C39 | C41 | H45 | H46 | 120.0° | 120.0° |
| C41 | C39 | C42 | H47 | 180.0° | 179.9° |
| C41 | C39 | C42 | H48 | 60.0° | 60.0° |
| C41 | C39 | C42 | H49 | 60.0° | 60.0° |
| C39 | C21 | C22 | H23 | 119.2° | 120.0° |
| C39 | C21 | C22 | O3 | 81.0° | 80.7° |
| C39 | C21 | C22 | N5 | 100.8° | 99.3° |
| C21 | C39 | C40 | H41 | 59.8° | 64.9° |
| C21 | C39 | C40 | H42 | 60.2° | 175.1° |
| C21 | C39 | C40 | H43 | 179.8° | 55.1° |
| C21 | C39 | C41 | H44 | 60.1° | 60.0° |
| C21 | C39 | C41 | H45 | 179.9° | 180.0° |
| C21 | C39 | C41 | H46 | 59.9° | 60.0° |
| C21 | C39 | C42 | H47 | 59.6° | 60.1° |
| C21 | C39 | C42 | H48 | 60.4° | 180.0° |
| C21 | C39 | C42 | H49 | 179.6° | 60.0° |
| C39 | C21 | N4 | H66 | 58.4° | 95.0° |
| C40 | C39 | C21 | C22 | 48.0° | 54.9° |
| C40 | C39 | C21 | H23 | 71.4° | 65.2° |
| C39 | C40 | H41 | H42 | 120.0° | 120.0° |
| C39 | C40 | H41 | H43 | 120.0° | 120.0° |
| C39 | C40 | H42 | H43 | 120.0° | 120.0° |
| C40 | C39 | C41 | H44 | 61.5° | 180.0° |
| C40 | C39 | C41 | H45 | 58.5° | 60.0° |
| C40 | C39 | C41 | H46 | 178.5° | 60.0° |
| C40 | C39 | C42 | H47 | 61.5° | 59.9° |
| C40 | C39 | C42 | H48 | 178.5° | 60.0° |
| C40 | C39 | C42 | H49 | 58.5° | 180.0° |
| C21 | C22 | O3 | N5 | 178.2° | 180.0° |
| C21 | C22 | N5 | C23 | 2.6° | 4.5° |
| C21 | C22 | N5 | C25 | 178.4° | 175.6° |
| C22 | C21 | N4 | H66 | 67.0° | 25.0° |
| O3 | C22 | N5 | C23 | 175.6° | 175.5° |
| O3 | C22 | N5 | C25 | 3.4° | 4.5° |
| O3 | C22 | C21 | H23 | 159.8° | 159.3° |
| C22 | N5 | C23 | C25 | 179.1° | 180.0° |
| C22 | N5 | C23 | C24 | 162.6° | 155.8° |
| C22 | N5 | C25 | C26 | 172.7° | 178.9° |
| C22 | N5 | C25 | C27 | 53.6° | 59.5° |
| N5 | C22 | C21 | H23 | 18.4° | 20.7° |
| C22 | N5 | C23 | H24 | 43.6° | 37.0° |
| C22 | N5 | C23 | H25 | 78.5° | 85.4° |
| C22 | N5 | C25 | H27 | 70.3° | 61.6° |
| N5 | C23 | C24 | H24 | 118.9° | 118.8° |
| N5 | C23 | C24 | H25 | 118.9° | 118.8° |
| N5 | C23 | C24 | O1 | 81.1° | 155.0° |
| N5 | C23 | C24 | C26 | 34.6° | 37.0° |
| C23 | N5 | C25 | C26 | 8.2° | 1.0° |
| C23 | N5 | C25 | C27 | 127.3° | 120.5° |
| N5 | C23 | H24 | H25 | 123.1° | 122.3° |
| N5 | C23 | C24 | H26 | 153.5° | 81.1° |
| C23 | N5 | C25 | H27 | 108.9° | 118.5° |
| C24 | C23 | N5 | C25 | 16.5° | 24.1° |
| C23 | C24 | O1 | C26 | 112.0° | 112.2° |
| C23 | C24 | O1 | H26 | 124.5° | 124.0° |
| C23 | C24 | C26 | H26 | 118.9° | 118.1° |
| C23 | C24 | C26 | C25 | 40.1° | 35.5° |
| C24 | C23 | H24 | H25 | 123.1° | 122.3° |
| C23 | C24 | C26 | H28 | 159.1° | 82.8° |
| C23 | C24 | C26 | H29 | 78.9° | 153.9° |
| C23 | C24 | O1 | H68 | 180.0° | 61.5° |
| N5 | C25 | C26 | C24 | 29.6° | 22.2° |
| N5 | C25 | C26 | C27 | 121.4° | 119.4° |
| N5 | C25 | C26 | H27 | 117.7° | 119.6° |
| N5 | C25 | C27 | H27 | 124.2° | 121.1° |
| N5 | C25 | C27 | O2 | 42.9° | 0.7° |
| N5 | C25 | C27 | N6 | 137.4° | 179.3° |
| C25 | N5 | C23 | H24 | 135.4° | 143.0° |
| C25 | N5 | C23 | H25 | 102.4° | 94.7° |
| N5 | C25 | C26 | H28 | 148.6° | 96.1° |
| N5 | C25 | C26 | H29 | 89.4° | 140.6° |
| O1 | C24 | C26 | H26 | 124.4° | 123.8° |
| O1 | C24 | C26 | C25 | 76.6° | 153.6° |
| O1 | C24 | C23 | H24 | 37.8° | 86.2° |
| O1 | C24 | C23 | H25 | 160.0° | 36.2° |
| O1 | C24 | C26 | H28 | 42.4° | 35.2° |
| O1 | C24 | C26 | H29 | 164.4° | 88.0° |
| C24 | C26 | C25 | H28 | 119.0° | 118.4° |
| C24 | C26 | C25 | H29 | 119.0° | 118.3° |
| C24 | C26 | C25 | C27 | 151.0° | 97.2° |
| C26 | C24 | C23 | H24 | 153.5° | 155.8° |
| C26 | C24 | C23 | H25 | 84.3° | 81.8° |
| C24 | C26 | C25 | H27 | 88.1° | 141.8° |
| C24 | C26 | H28 | H29 | 122.9° | 123.2° |
| C26 | C24 | O1 | H68 | 68.0° | 173.6° |
| C26 | C25 | C27 | H27 | 120.9° | 121.0° |
| C26 | C25 | C27 | O2 | 71.9° | 118.5° |
| C26 | C25 | C27 | N6 | 107.7° | 61.4° |
| C25 | C26 | C24 | H26 | 159.0° | 82.6° |
| C25 | C26 | H28 | H29 | 122.9° | 123.3° |
| C25 | C27 | O2 | N6 | 179.7° | 180.0° |
| C25 | C27 | N6 | C28 | 162.2° | 180.0° |
| C27 | C25 | C26 | H28 | 90.0° | 144.4° |
| C27 | C25 | C26 | H29 | 32.0° | 21.1° |
| C25 | C27 | N6 | H67 | 17.8° | 0.0° |
| O2 | C27 | N6 | C28 | 17.4° | 0.0° |
| O2 | C27 | C25 | H27 | 167.2° | 120.5° |
| O2 | C27 | N6 | H67 | 162.5° | 179.9° |
| C27 | N6 | C28 | H67 | 180.0° | 179.9° |
| C27 | N6 | C28 | C29 | 73.7° | 180.0° |
| N6 | C27 | C25 | H27 | 13.1° | 59.6° |
| C27 | N6 | C28 | H30 | 46.8° | 60.0° |
| C27 | N6 | C28 | H31 | 165.8° | 60.0° |
| N6 | C28 | C29 | H30 | 120.5° | 120.0° |
| N6 | C28 | C29 | H31 | 120.5° | 120.0° |
| N6 | C28 | C29 | C32 | 28.0° | 90.0° |
| N6 | C28 | C29 | C30 | 151.9° | 89.8° |
| N6 | C28 | H30 | H31 | 118.6° | 120.0° |
| C28 | C29 | C32 | C30 | 179.9° | 179.8° |
| C28 | C29 | C32 | C33 | 179.6° | 180.0° |
| C28 | C29 | C30 | C31 | 179.7° | 180.0° |
| C29 | C28 | H30 | H31 | 118.5° | 120.0° |
| C28 | C29 | C30 | H32 | 0.3° | 0.0° |
| C28 | C29 | C32 | H34 | 0.3° | 0.0° |
| C29 | C28 | N6 | H67 | 106.3° | 0.0° |
| C29 | C32 | C33 | H34 | 180.0° | 180.0° |
| C32 | C29 | C30 | C31 | 0.4° | 0.2° |
| C29 | C32 | C33 | C34 | 0.2° | 0.0° |
| C32 | C29 | C28 | H30 | 148.5° | 150.0° |
| C32 | C29 | C28 | H31 | 92.5° | 30.0° |
| C32 | C29 | C30 | H32 | 179.6° | 179.8° |
| C29 | C32 | C33 | H35 | 179.8° | 180.0° |
| C30 | C29 | C32 | C33 | 0.5° | 0.2° |
| C29 | C30 | C31 | H32 | 180.0° | 180.0° |
| C29 | C30 | C31 | C34 | 0.4° | 0.0° |
| C30 | C29 | C28 | H30 | 31.4° | 30.2° |
| C30 | C29 | C28 | H31 | 87.6° | 150.2° |
| C29 | C30 | C31 | H33 | 179.6° | 180.0° |
| C30 | C29 | C32 | H34 | 179.5° | 179.8° |
| C32 | C33 | C34 | H35 | 180.0° | 180.0° |
| C32 | C33 | C34 | C31 | 1.0° | 0.3° |
| C32 | C33 | C34 | C35 | 176.7° | 180.0° |
| C30 | C31 | C34 | C33 | 1.1° | 0.3° |
| C30 | C31 | C34 | H33 | 180.0° | 179.9° |
| C30 | C31 | C34 | C35 | 176.6° | 180.0° |
| C33 | C34 | C31 | C35 | 177.7° | 179.8° |
| C33 | C34 | C35 | S | 42.6° | 47.7° |
| C33 | C34 | C35 | C36 | 135.2° | 132.6° |
| C33 | C34 | C31 | H33 | 178.9° | 179.8° |
| C34 | C33 | C32 | H34 | 179.7° | 180.0° |
| C31 | C34 | C35 | S | 139.8° | 132.0° |
| C31 | C34 | C35 | C36 | 42.4° | 47.7° |
| C34 | C31 | C30 | H32 | 179.7° | 180.0° |
| C31 | C34 | C33 | H35 | 179.0° | 179.7° |
| C34 | C35 | S | C36 | 178.2° | 179.8° |
| C34 | C35 | S | C37 | 178.3° | 180.0° |
| C34 | C35 | C36 | C38 | 0.3° | 0.0° |
| C34 | C35 | C36 | N7 | 178.1° | 180.0° |
| C35 | C34 | C31 | H33 | 3.4° | 0.0° |
| C35 | C34 | C33 | H35 | 3.3° | 0.0° |
| S | C35 | C36 | C38 | 178.2° | 179.8° |
| S | C35 | C36 | N7 | 0.2° | 0.2° |
| C35 | S | C37 | N7 | 0.1° | 0.3° |
| C35 | S | C37 | H36 | 179.9° | 179.9° |
| C37 | S | C35 | C36 | 0.0° | 0.3° |
| S | C37 | N7 | C36 | 0.2° | 0.2° |
| S | C37 | N7 | H36 | 180.0° | 179.8° |
| C35 | C36 | C38 | N7 | 178.4° | 180.0° |
| C35 | C36 | N7 | C37 | 0.3° | 0.0° |
| C35 | C36 | C38 | H37 | 178.3° | 94.5° |
| C35 | C36 | C38 | H38 | 61.7° | 145.5° |
| C35 | C36 | C38 | H39 | 58.4° | 25.5° |
| C38 | C36 | N7 | C37 | 178.3° | 179.9° |
| C36 | C38 | H37 | H38 | 120.0° | 120.0° |
| C36 | C38 | H37 | H39 | 120.0° | 120.0° |
| C36 | C38 | H38 | H39 | 120.0° | 120.0° |
| C36 | N7 | C37 | H36 | 179.8° | 180.0° |
| N7 | C36 | C38 | H37 | 0.0° | 85.4° |
| N7 | C36 | C38 | H38 | 120.0° | 34.5° |
| N7 | C36 | C38 | H39 | 120.0° | 154.5° |
| H1 | C1 | C2 | H22 | 1.1° | 0.1° |
| H2 | C10 | C11 | H4 | 178.0° | 60.0° |
| H2 | C10 | C11 | H5 | 58.8° | 60.0° |
| H2 | C10 | C9 | H62 | 171.5° | 60.0° |
| H3 | C10 | C11 | H4 | 57.6° | 60.0° |
| H3 | C10 | C11 | H5 | 61.6° | 180.0° |
| H3 | C10 | C9 | H62 | 68.2° | 180.0° |
| H4 | C11 | C6 | H57 | 174.3° | 60.0° |
| H5 | C11 | C6 | H57 | 55.0° | 180.0° |
| H6 | C12 | C13 | H8 | 70.6° | 61.6° |
| H6 | C12 | C13 | H9 | 169.7° | 58.4° |
| H7 | C12 | C13 | H8 | 49.2° | 58.4° |
| H7 | C12 | C13 | H9 | 70.5° | 178.5° |
| H10 | C14 | C15 | H12 | 68.9° | 178.5° |
| H10 | C14 | C15 | H13 | 50.7° | 58.5° |
| H11 | C14 | C15 | H12 | 171.4° | 58.4° |
| H11 | C14 | C15 | H13 | 69.0° | 61.6° |
| H14 | C16 | C17 | H16 | 156.6° | 60.0° |
| H14 | C16 | C17 | H17 | 37.7° | 180.0° |
| H15 | C16 | C17 | H16 | 84.5° | 180.0° |
| H15 | C16 | C17 | H17 | 156.6° | 60.0° |
| H16 | C17 | C18 | H18 | 97.2° | NaN° |
| H16 | C17 | C18 | H19 | 143.8° | 60.0° |
| H17 | C17 | C18 | H18 | 21.7° | 60.0° |
| H17 | C17 | C18 | H19 | 97.3° | 180.0° |
| H18 | C18 | C19 | H20 | 107.8° | 180.0° |
| H18 | C18 | C19 | H21 | 11.3° | 60.0° |
| H19 | C18 | C19 | H20 | 133.2° | 60.0° |
| H19 | C18 | C19 | H21 | 107.7° | 180.0° |
| H23 | C21 | N4 | H66 | 176.8° | 145.1° |
| H24 | C23 | C24 | H26 | 87.6° | 37.8° |
| H25 | C23 | C24 | H26 | 34.6° | 160.1° |
| H26 | C24 | C26 | H28 | 82.0° | 159.0° |
| H26 | C24 | C26 | H29 | 40.0° | 35.8° |
| H26 | C24 | O1 | H68 | 55.5° | 62.5° |
| H27 | C25 | C26 | H28 | 30.9° | 23.4° |
| H27 | C25 | C26 | H29 | 152.9° | 99.9° |
| H30 | C28 | N6 | H67 | 133.2° | 120.1° |
| H31 | C28 | N6 | H67 | 14.1° | 119.9° |
| H32 | C30 | C31 | H33 | 0.3° | 0.1° |
| H34 | C32 | C33 | H35 | 0.2° | 0.0° |
| H37 | C38 | H38 | H39 | 120.0° | 120.0° |
| H41 | C40 | H42 | H43 | 120.0° | 119.9° |
| H44 | C41 | H45 | H46 | 120.0° | 120.0° |
| H47 | C42 | H48 | H49 | 120.0° | 120.0° |
| H50 | C44 | C45 | H51 | 63.7° | 180.0° |
| H50 | C44 | C45 | H52 | 56.3° | 60.0° |
| H50 | C44 | C45 | H53 | 176.3° | 60.0° |
| H50 | C44 | C46 | H54 | 64.6° | 60.0° |
| H50 | C44 | C46 | H55 | 55.4° | 180.0° |
| H50 | C44 | C46 | H56 | 175.4° | 60.0° |
| H51 | C45 | H52 | H53 | 120.0° | 120.1° |
| H54 | C46 | H55 | H56 | 120.0° | 119.9° |
| H57 | C6 | C7 | H58 | 172.8° | 60.0° |
| H57 | C6 | C7 | H59 | 53.6° | NaN° |
| H57 | C6 | N1 | H63 | 34.7° | 145.0° |
| H58 | C7 | C8 | H60 | 175.4° | 60.0° |
| H58 | C7 | C8 | H61 | 55.3° | 60.1° |
| H59 | C7 | C8 | H60 | 56.2° | 180.0° |
| H59 | C7 | C8 | H61 | 63.9° | 60.0° |
| H60 | C8 | C9 | H62 | 172.6° | 180.0° |
| H61 | C8 | C9 | H62 | 67.3° | 60.0° |
