VLH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N | C | sing | 1.49Å | 1.50Å | |
| C | C1 | sing | 1.55Å | 1.53Å | |
| C1 | C2 | sing | 1.54Å | 1.54Å | |
| C2 | C3 | sing | 1.55Å | 1.53Å | |
| C3 | N | sing | 1.49Å | 1.51Å | |
| C4 | C3 | sing | 1.54Å | 1.54Å | |
| N1 | C4 | sing | 1.47Å | 1.52Å | |
| C5 | N1 | sing | 1.47Å | 1.52Å | |
| C | C5 | sing | 1.54Å | 1.54Å | |
| C6 | N1 | sing | 1.40Å | 1.49Å | |
| C6 | C7 | doub | 1.39Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.40Å | 1.39Å | Aromatic |
| C8 | N2 | doub | 1.33Å | 1.34Å | Aromatic |
| N2 | N3 | sing | 1.28Å | 1.34Å | Aromatic |
| N3 | C9 | doub | 1.32Å | 1.34Å | Aromatic |
| C9 | C6 | sing | 1.40Å | 1.41Å | Aromatic |
| N4 | C9 | sing | 1.39Å | 1.33Å | |
| C10 | C8 | sing | 1.48Å | 1.49Å | |
| C10 | C11 | doub | 1.40Å | 1.41Å | Aromatic |
| O | C11 | sing | 1.36Å | 1.36Å | |
| C11 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| N | C16 | sing | 1.39Å | 1.48Å | |
| C16 | C17 | doub | 1.40Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | N5 | doub | 1.32Å | 1.34Å | Aromatic |
| N5 | C19 | sing | 1.32Å | 1.32Å | Aromatic |
| C19 | O1 | sing | 1.36Å | 1.36Å | |
| O1 | C20 | sing | 1.43Å | 1.45Å | |
| C20 | C21 | sing | 1.54Å | 1.54Å | |
| C21 | C22 | sing | 1.54Å | 1.54Å | |
| C23 | C22 | sing | 1.54Å | 1.54Å | |
| C20 | C23 | sing | 1.54Å | 1.54Å | |
| C22 | O2 | sing | 1.43Å | 1.44Å | |
| O2 | C24 | sing | 1.43Å | 1.44Å | |
| C24 | C25 | sing | 1.53Å | 1.51Å | |
| C25 | C26 | sing | 1.53Å | 1.53Å | |
| C26 | N6 | sing | 1.47Å | 1.48Å | |
| N6 | C27 | sing | 1.47Å | 1.47Å | |
| C27 | C28 | sing | 1.53Å | 1.50Å | |
| C28 | O3 | sing | 1.43Å | 1.45Å | |
| O3 | C29 | sing | 1.36Å | 1.35Å | |
| C29 | N7 | doub | 1.31Å | 1.31Å | Aromatic |
| N7 | O4 | sing | 1.21Å | 1.42Å | Aromatic |
| O4 | C30 | sing | 1.34Å | 1.35Å | Aromatic |
| C31 | C30 | doub | 1.35Å | 1.34Å | Aromatic |
| C29 | C31 | sing | 1.42Å | 1.40Å | Aromatic |
| C30 | C32 | sing | 1.51Å | 1.51Å | |
| C33 | C32 | sing | 1.53Å | 1.55Å | |
| C34 | C33 | sing | 1.53Å | 1.52Å | |
| C35 | C33 | sing | 1.53Å | 1.52Å | |
| C32 | C36 | sing | 1.51Å | 1.52Å | |
| O5 | C36 | doub | 1.21Å | 1.22Å | |
| C36 | N8 | sing | 1.35Å | 1.35Å | |
| N8 | C37 | sing | 1.48Å | 1.46Å | |
| C37 | C38 | sing | 1.55Å | 1.52Å | |
| O6 | C38 | sing | 1.43Å | 1.43Å | |
| C38 | C39 | sing | 1.55Å | 1.52Å | |
| C39 | C40 | sing | 1.54Å | 1.54Å | |
| N8 | C40 | sing | 1.47Å | 1.47Å | |
| C40 | C41 | sing | 1.51Å | 1.53Å | |
| C41 | O7 | doub | 1.21Å | 1.23Å | |
| N9 | C41 | sing | 1.35Å | 1.33Å | |
| C42 | N9 | sing | 1.46Å | 1.46Å | |
| C43 | C42 | sing | 1.53Å | 1.52Å | |
| C44 | C42 | sing | 1.51Å | 1.52Å | |
| C44 | C45 | doub | 1.38Å | 1.39Å | Aromatic |
| C45 | C46 | sing | 1.38Å | 1.38Å | Aromatic |
| C46 | C47 | doub | 1.40Å | 1.39Å | Aromatic |
| C47 | C48 | sing | 1.40Å | 1.39Å | Aromatic |
| C48 | C49 | doub | 1.38Å | 1.38Å | Aromatic |
| C49 | C44 | sing | 1.38Å | 1.39Å | Aromatic |
| C50 | C47 | sing | 1.48Å | 1.47Å | |
| C50 | C51 | doub | 1.35Å | 1.37Å | Aromatic |
| C52 | C51 | sing | 1.51Å | 1.49Å | |
| C51 | N10 | sing | 1.31Å | 1.38Å | Aromatic |
| N10 | C53 | doub | 1.29Å | 1.30Å | Aromatic |
| C53 | S | sing | 1.71Å | 1.72Å | Aromatic |
| S | C50 | sing | 1.76Å | 1.72Å | Aromatic |
| C54 | N6 | sing | 1.47Å | 1.48Å | |
| C55 | C54 | sing | 1.53Å | 1.53Å | |
| C24 | C55 | sing | 1.53Å | 1.51Å | |
| C56 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | C56 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | H14 | sing | 1.09Å | 1.10Å | |
| C4 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H24 | sing | 1.08Å | 1.08Å | |
| C5 | H16 | sing | 1.09Å | 1.10Å | |
| C5 | H17 | sing | 1.09Å | 1.10Å | |
| C7 | H18 | sing | 1.08Å | 1.08Å | |
| C12 | H22 | sing | 1.08Å | 1.08Å | |
| C13 | H23 | sing | 1.08Å | 1.08Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| N9 | H54 | sing | 0.97Å | 1.00Å | |
| C42 | H7 | sing | 1.09Å | 1.10Å | |
| C49 | H61 | sing | 1.08Å | 1.08Å | |
| C48 | H60 | sing | 1.08Å | 1.08Å | |
| C53 | H65 | sing | 1.08Å | 1.08Å | |
| C52 | H63 | sing | 1.09Å | 1.10Å | |
| C52 | H62 | sing | 1.09Å | 1.10Å | |
| C52 | H64 | sing | 1.09Å | 1.10Å | |
| C46 | H59 | sing | 1.08Å | 1.08Å | |
| C45 | H58 | sing | 1.08Å | 1.08Å | |
| C43 | H57 | sing | 1.09Å | 1.10Å | |
| C43 | H56 | sing | 1.09Å | 1.10Å | |
| C43 | H55 | sing | 1.09Å | 1.10Å | |
| C40 | H6 | sing | 1.09Å | 1.10Å | |
| C39 | H52 | sing | 1.09Å | 1.10Å | |
| C39 | H53 | sing | 1.09Å | 1.10Å | |
| C38 | H5 | sing | 1.09Å | 1.10Å | |
| O6 | H51 | sing | 0.97Å | 0.95Å | |
| C37 | H49 | sing | 1.09Å | 1.10Å | |
| C37 | H50 | sing | 1.09Å | 1.10Å | |
| C32 | H4 | sing | 1.09Å | 1.10Å | |
| C33 | H42 | sing | 1.09Å | 1.10Å | |
| C35 | H46 | sing | 1.09Å | 1.10Å | |
| C35 | H48 | sing | 1.09Å | 1.10Å | |
| C35 | H47 | sing | 1.09Å | 1.10Å | |
| C34 | H43 | sing | 1.09Å | 1.10Å | |
| C34 | H44 | sing | 1.09Å | 1.10Å | |
| C34 | H45 | sing | 1.09Å | 1.10Å | |
| C31 | H41 | sing | 1.08Å | 1.08Å | |
| C28 | H40 | sing | 1.09Å | 1.10Å | |
| C28 | H39 | sing | 1.09Å | 1.10Å | |
| C27 | H37 | sing | 1.09Å | 1.10Å | |
| C27 | H38 | sing | 1.09Å | 1.10Å | |
| C26 | H36 | sing | 1.09Å | 1.10Å | |
| C26 | H35 | sing | 1.09Å | 1.10Å | |
| C25 | H34 | sing | 1.09Å | 1.10Å | |
| C25 | H33 | sing | 1.09Å | 1.10Å | |
| C54 | H67 | sing | 1.09Å | 1.10Å | |
| C54 | H66 | sing | 1.09Å | 1.10Å | |
| C55 | H69 | sing | 1.09Å | 1.10Å | |
| C55 | H68 | sing | 1.09Å | 1.10Å | |
| C24 | H32 | sing | 1.09Å | 1.10Å | |
| C22 | H3 | sing | 1.09Å | 1.10Å | |
| C21 | H28 | sing | 1.09Å | 1.10Å | |
| C21 | H29 | sing | 1.09Å | 1.10Å | |
| C23 | H30 | sing | 1.09Å | 1.10Å | |
| C23 | H31 | sing | 1.09Å | 1.10Å | |
| C20 | H2 | sing | 1.09Å | 1.10Å | |
| C18 | H27 | sing | 1.08Å | 1.08Å | |
| C17 | H26 | sing | 1.08Å | 1.08Å | |
| C56 | H70 | sing | 1.08Å | 1.08Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| C2 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| N4 | H20 | sing | 0.97Å | 1.00Å | |
| N4 | H19 | sing | 0.97Å | 1.00Å | |
| C15 | H25 | sing | 1.08Å | 1.08Å | |
| O | H21 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | C | C1 | 101.1° | 104.0° |
| C | N | C3 | 101.7° | 103.0° |
| N | C | C5 | 109.7° | 106.9° |
| C | N | C16 | 115.0° | 111.0° |
| N | C | H8 | 110.8° | 112.4° |
| C | C1 | C2 | 105.0° | 104.7° |
| C1 | C | C5 | 114.2° | 107.6° |
| C | C1 | H9 | 110.6° | 110.4° |
| C | C1 | H10 | 110.6° | 110.4° |
| C1 | C | H8 | 110.4° | 112.4° |
| C1 | C2 | C3 | 104.8° | 104.7° |
| C1 | C2 | H11 | 110.6° | 110.3° |
| C1 | C2 | H12 | 110.6° | 110.5° |
| C2 | C1 | H9 | 110.6° | 110.4° |
| C2 | C1 | H10 | 110.6° | 110.4° |
| C2 | C3 | N | 100.7° | 104.0° |
| C2 | C3 | C4 | 113.7° | 107.6° |
| C2 | C3 | H13 | 110.3° | 113.0° |
| C3 | C2 | H11 | 110.6° | 110.3° |
| C3 | C2 | H12 | 110.6° | 110.4° |
| N | C3 | C4 | 111.2° | 106.9° |
| C3 | N | C16 | 124.3° | 111.0° |
| N | C3 | H13 | 110.6° | 112.4° |
| C3 | C4 | N1 | 115.8° | 109.0° |
| C3 | C4 | H14 | 107.9° | 109.5° |
| C3 | C4 | H15 | 107.9° | 109.5° |
| C4 | C3 | H13 | 110.1° | 112.3° |
| C4 | N1 | C5 | 117.0° | 111.7° |
| C4 | N1 | C6 | 114.0° | 111.0° |
| N1 | C4 | H14 | 107.9° | 109.6° |
| N1 | C4 | H15 | 107.9° | 109.6° |
| N1 | C5 | C | 115.9° | 109.0° |
| C5 | N1 | C6 | 116.1° | 111.0° |
| N1 | C5 | H16 | 107.9° | 109.6° |
| N1 | C5 | H17 | 107.8° | 109.5° |
| C | C5 | H16 | 107.8° | 109.6° |
| C | C5 | H17 | 107.9° | 109.6° |
| C5 | C | H8 | 110.3° | 112.9° |
| N1 | C6 | C7 | 117.9° | 121.1° |
| N1 | C6 | C9 | 126.7° | 121.1° |
| C6 | C7 | C8 | 119.5° | 117.9° |
| C7 | C6 | C9 | 115.4° | 117.9° |
| C6 | C7 | H18 | 120.3° | 121.1° |
| C7 | C8 | N2 | 121.6° | 119.9° |
| C7 | C8 | C10 | 122.0° | 120.0° |
| C8 | C7 | H18 | 120.2° | 121.1° |
| C8 | N2 | N3 | 120.4° | 122.3° |
| N2 | C8 | C10 | 116.3° | 120.1° |
| N2 | N3 | C9 | 119.4° | 122.3° |
| N3 | C9 | C6 | 123.5° | 119.8° |
| N3 | C9 | N4 | 112.3° | 120.1° |
| C6 | C9 | N4 | 124.2° | 120.1° |
| C9 | N4 | H20 | 109.5° | 120.0° |
| C9 | N4 | H19 | 109.5° | 120.0° |
| C8 | C10 | C11 | 121.8° | 120.2° |
| C8 | C10 | C15 | 120.0° | 120.1° |
| C10 | C11 | O | 122.2° | 120.1° |
| C10 | C11 | C12 | 120.5° | 119.8° |
| C11 | C10 | C15 | 118.2° | 119.7° |
| O | C11 | C12 | 117.3° | 120.1° |
| C11 | O | H21 | 109.5° | 114.0° |
| C11 | C12 | C13 | 120.0° | 120.1° |
| C11 | C12 | H22 | 120.0° | 120.0° |
| C12 | C13 | C14 | 120.1° | 120.3° |
| C13 | C12 | H22 | 120.0° | 120.0° |
| C12 | C13 | H23 | 119.9° | 119.9° |
| C13 | C14 | C15 | 120.2° | 120.3° |
| C13 | C14 | H24 | 119.9° | 119.9° |
| C14 | C13 | H23 | 119.9° | 119.8° |
| C14 | C15 | C10 | 120.9° | 119.9° |
| C15 | C14 | H24 | 119.9° | 119.8° |
| C14 | C15 | H25 | 119.6° | 120.0° |
| C10 | C15 | H25 | 119.6° | 120.1° |
| N | C16 | C17 | 119.3° | 120.8° |
| N | C16 | C56 | 122.2° | 120.9° |
| C16 | C17 | C18 | 118.6° | 119.2° |
| C17 | C16 | C56 | 118.2° | 118.3° |
| C16 | C17 | H26 | 120.7° | 120.4° |
| C17 | C18 | N5 | 124.2° | 120.9° |
| C17 | C18 | H27 | 117.9° | 119.6° |
| C18 | C17 | H26 | 120.7° | 120.3° |
| C18 | N5 | C19 | 116.1° | 121.9° |
| N5 | C18 | H27 | 117.9° | 119.6° |
| N5 | C19 | O1 | 118.8° | 119.7° |
| N5 | C19 | C56 | 124.6° | 120.7° |
| C19 | O1 | C20 | 118.1° | 117.0° |
| O1 | C19 | C56 | 116.6° | 119.6° |
| O1 | C20 | C21 | 113.0° | 113.6° |
| O1 | C20 | C23 | 112.8° | 113.7° |
| O1 | C20 | H2 | 113.8° | 112.9° |
| C20 | C21 | C22 | 89.5° | 87.1° |
| C21 | C20 | C23 | 90.3° | 87.1° |
| C20 | C21 | H28 | 114.2° | 113.6° |
| C20 | C21 | H29 | 114.2° | 113.7° |
| C21 | C20 | H2 | 112.4° | 113.6° |
| C21 | C22 | C23 | 90.2° | 87.2° |
| C21 | C22 | O2 | 109.4° | 113.6° |
| C21 | C22 | H3 | 112.6° | 113.5° |
| C22 | C21 | H28 | 114.2° | 113.6° |
| C22 | C21 | H29 | 114.2° | 113.7° |
| C22 | C23 | C20 | 89.5° | 87.0° |
| C23 | C22 | O2 | 115.6° | 113.6° |
| C23 | C22 | H3 | 112.6° | 113.6° |
| C22 | C23 | H30 | 114.2° | 113.7° |
| C22 | C23 | H31 | 114.2° | 113.6° |
| C20 | C23 | H30 | 114.2° | 113.6° |
| C20 | C23 | H31 | 114.2° | 113.7° |
| C23 | C20 | H2 | 112.4° | 113.6° |
| C22 | O2 | C24 | 118.6° | 114.0° |
| O2 | C22 | H3 | 114.2° | 112.9° |
| O2 | C24 | C25 | 111.3° | 109.5° |
| O2 | C24 | C55 | 111.2° | 109.5° |
| O2 | C24 | H32 | 108.1° | 109.6° |
| C24 | C25 | C26 | 110.1° | 109.3° |
| C25 | C24 | C55 | 111.5° | 109.1° |
| C24 | C25 | H34 | 109.3° | 109.5° |
| C24 | C25 | H33 | 109.3° | 109.6° |
| C25 | C24 | H32 | 107.2° | 109.5° |
| C25 | C26 | N6 | 111.6° | 109.5° |
| C25 | C26 | H36 | 108.9° | 109.5° |
| C25 | C26 | H35 | 108.9° | 109.5° |
| C26 | C25 | H34 | 109.3° | 109.5° |
| C26 | C25 | H33 | 109.3° | 109.5° |
| C26 | N6 | C27 | 110.1° | 111.0° |
| C26 | N6 | C54 | 110.2° | 111.2° |
| N6 | C26 | H36 | 109.0° | 109.5° |
| N6 | C26 | H35 | 108.9° | 109.4° |
| N6 | C27 | C28 | 113.1° | 109.5° |
| C27 | N6 | C54 | 110.3° | 111.0° |
| N6 | C27 | H37 | 108.6° | 109.5° |
| N6 | C27 | H38 | 108.6° | 109.5° |
| C27 | C28 | O3 | 108.5° | 109.5° |
| C27 | C28 | H40 | 109.7° | 109.4° |
| C27 | C28 | H39 | 109.7° | 109.4° |
| C28 | C27 | H37 | 108.6° | 109.5° |
| C28 | C27 | H38 | 108.5° | 109.5° |
| C28 | O3 | C29 | 115.9° | 117.0° |
| O3 | C28 | H40 | 109.7° | 109.5° |
| O3 | C28 | H39 | 109.7° | 109.5° |
| O3 | C29 | N7 | 123.7° | 126.8° |
| O3 | C29 | C31 | 124.1° | 126.9° |
| C29 | N7 | O4 | 104.8° | 111.5° |
| N7 | C29 | C31 | 112.1° | 106.2° |
| N7 | O4 | C30 | 108.2° | 111.7° |
| O4 | C30 | C31 | 109.9° | 106.6° |
| O4 | C30 | C32 | 117.1° | 126.7° |
| C30 | C31 | C29 | 105.0° | 104.0° |
| C31 | C30 | C32 | 133.1° | 126.7° |
| C30 | C31 | H41 | 127.5° | 128.1° |
| C29 | C31 | H41 | 127.5° | 128.0° |
| C30 | C32 | C33 | 108.2° | 109.5° |
| C30 | C32 | C36 | 101.1° | 109.5° |
| C30 | C32 | H4 | 112.1° | 109.5° |
| C32 | C33 | C34 | 110.1° | 109.5° |
| C32 | C33 | C35 | 111.2° | 109.5° |
| C33 | C32 | C36 | 111.3° | 109.5° |
| C33 | C32 | H4 | 111.6° | 109.5° |
| C32 | C33 | H42 | 108.2° | 109.5° |
| C34 | C33 | C35 | 110.3° | 109.5° |
| C34 | C33 | H42 | 108.5° | 109.5° |
| C33 | C34 | H43 | 109.5° | 109.5° |
| C33 | C34 | H44 | 109.4° | 109.5° |
| C33 | C34 | H45 | 109.5° | 109.5° |
| C35 | C33 | H42 | 108.5° | 109.5° |
| C33 | C35 | H46 | 109.5° | 109.5° |
| C33 | C35 | H48 | 109.5° | 109.5° |
| C33 | C35 | H47 | 109.5° | 109.5° |
| C32 | C36 | O5 | 120.2° | 120.0° |
| C32 | C36 | N8 | 118.4° | 120.0° |
| C36 | C32 | H4 | 112.0° | 109.5° |
| O5 | C36 | N8 | 121.4° | 120.0° |
| C36 | N8 | C37 | 126.6° | 125.6° |
| C36 | N8 | C40 | 121.4° | 125.8° |
| N8 | C37 | C38 | 102.8° | 104.9° |
| C37 | N8 | C40 | 112.1° | 108.5° |
| N8 | C37 | H49 | 111.1° | 110.4° |
| N8 | C37 | H50 | 111.1° | 110.4° |
| C37 | C38 | O6 | 111.2° | 111.1° |
| C37 | C38 | C39 | 103.3° | 101.6° |
| C37 | C38 | H5 | 110.1° | 111.0° |
| C38 | C37 | H49 | 111.1° | 110.4° |
| C38 | C37 | H50 | 111.1° | 110.3° |
| O6 | C38 | C39 | 110.5° | 111.0° |
| O6 | C38 | H5 | 111.4° | 110.9° |
| C38 | O6 | H51 | 109.5° | 114.0° |
| C38 | C39 | C40 | 104.6° | 103.0° |
| C38 | C39 | H52 | 110.7° | 110.7° |
| C38 | C39 | H53 | 110.7° | 110.8° |
| C39 | C38 | H5 | 110.0° | 110.9° |
| C39 | C40 | N8 | 103.6° | 107.4° |
| C39 | C40 | C41 | 109.3° | 109.9° |
| C39 | C40 | H6 | 109.9° | 109.9° |
| C40 | C39 | H52 | 110.7° | 110.7° |
| C40 | C39 | H53 | 110.7° | 110.7° |
| N8 | C40 | C41 | 112.8° | 109.9° |
| N8 | C40 | H6 | 110.9° | 109.9° |
| C40 | C41 | O7 | 121.1° | 120.0° |
| C40 | C41 | N9 | 115.8° | 120.0° |
| C41 | C40 | H6 | 110.0° | 109.9° |
| O7 | C41 | N9 | 123.1° | 120.0° |
| C41 | N9 | C42 | 122.7° | 120.0° |
| C41 | N9 | H54 | 118.6° | 120.0° |
| N9 | C42 | C43 | 109.1° | 109.5° |
| N9 | C42 | C44 | 111.4° | 109.5° |
| C42 | N9 | H54 | 118.7° | 120.0° |
| N9 | C42 | H7 | 108.7° | 109.5° |
| C43 | C42 | C44 | 111.7° | 109.4° |
| C43 | C42 | H7 | 107.9° | 109.4° |
| C42 | C43 | H57 | 109.5° | 109.5° |
| C42 | C43 | H56 | 109.5° | 109.5° |
| C42 | C43 | H55 | 109.5° | 109.5° |
| C42 | C44 | C45 | 121.0° | 119.9° |
| C42 | C44 | C49 | 120.6° | 119.8° |
| C44 | C42 | H7 | 108.0° | 109.5° |
| C44 | C45 | C46 | 121.0° | 120.1° |
| C45 | C44 | C49 | 118.3° | 120.3° |
| C44 | C45 | H58 | 119.5° | 119.9° |
| C45 | C46 | C47 | 120.6° | 119.9° |
| C45 | C46 | H59 | 119.7° | 120.1° |
| C46 | C45 | H58 | 119.5° | 120.0° |
| C46 | C47 | C48 | 118.5° | 119.7° |
| C46 | C47 | C50 | 120.8° | 120.2° |
| C47 | C46 | H59 | 119.7° | 120.1° |
| C47 | C48 | C49 | 120.6° | 119.8° |
| C48 | C47 | C50 | 120.8° | 120.1° |
| C47 | C48 | H60 | 119.7° | 120.1° |
| C48 | C49 | C44 | 121.0° | 120.2° |
| C48 | C49 | H61 | 119.5° | 119.9° |
| C49 | C48 | H60 | 119.7° | 120.1° |
| C44 | C49 | H61 | 119.5° | 120.0° |
| C47 | C50 | C51 | 130.3° | 126.1° |
| C47 | C50 | S | 119.7° | 126.1° |
| C50 | C51 | C52 | 126.7° | 122.9° |
| C50 | C51 | N10 | 114.9° | 114.2° |
| C51 | C50 | S | 109.9° | 107.8° |
| C52 | C51 | N10 | 118.3° | 122.9° |
| C51 | C52 | H63 | 109.5° | 109.5° |
| C51 | C52 | H62 | 109.5° | 109.5° |
| C51 | C52 | H64 | 109.5° | 109.5° |
| C51 | N10 | C53 | 110.3° | 117.3° |
| N10 | C53 | S | 116.1° | 110.4° |
| N10 | C53 | H65 | 122.0° | 124.8° |
| C53 | S | C50 | 88.8° | 90.3° |
| S | C53 | H65 | 122.0° | 124.8° |
| N6 | C54 | C55 | 111.5° | 109.5° |
| N6 | C54 | H67 | 109.0° | 109.5° |
| N6 | C54 | H66 | 108.9° | 109.5° |
| C54 | C55 | C24 | 110.0° | 109.3° |
| C55 | C54 | H67 | 109.0° | 109.5° |
| C55 | C54 | H66 | 109.0° | 109.4° |
| C54 | C55 | H69 | 109.3° | 109.5° |
| C54 | C55 | H68 | 109.3° | 109.5° |
| C24 | C55 | H69 | 109.3° | 109.5° |
| C24 | C55 | H68 | 109.3° | 109.5° |
| C55 | C24 | H32 | 107.2° | 109.5° |
| C19 | C56 | C16 | 118.1° | 119.0° |
| C19 | C56 | H70 | 120.9° | 120.5° |
| C16 | C56 | H70 | 120.9° | 120.5° |
| H14 | C4 | H15 | 109.5° | 109.6° |
| H16 | C5 | H17 | 109.5° | 109.5° |
| H63 | C52 | H62 | 109.5° | 109.4° |
| H63 | C52 | H64 | 109.5° | 109.5° |
| H62 | C52 | H64 | 109.5° | 109.5° |
| H57 | C43 | H56 | 109.5° | 109.5° |
| H57 | C43 | H55 | 109.4° | 109.4° |
| H56 | C43 | H55 | 109.5° | 109.4° |
| H52 | C39 | H53 | 109.5° | 110.6° |
| H49 | C37 | H50 | 109.5° | 110.3° |
| H46 | C35 | H48 | 109.5° | 109.4° |
| H46 | C35 | H47 | 109.5° | 109.5° |
| H48 | C35 | H47 | 109.4° | 109.5° |
| H43 | C34 | H44 | 109.5° | 109.4° |
| H43 | C34 | H45 | 109.5° | 109.5° |
| H44 | C34 | H45 | 109.5° | 109.5° |
| H40 | C28 | H39 | 109.5° | 109.5° |
| H37 | C27 | H38 | 109.5° | 109.5° |
| H36 | C26 | H35 | 109.5° | 109.4° |
| H34 | C25 | H33 | 109.5° | 109.5° |
| H67 | C54 | H66 | 109.5° | 109.5° |
| H69 | C55 | H68 | 109.5° | 109.5° |
| H28 | C21 | H29 | 109.4° | 112.9° |
| H30 | C23 | H31 | 109.5° | 112.9° |
| H11 | C2 | H12 | 109.5° | 110.4° |
| H9 | C1 | H10 | 109.4° | 110.4° |
| H20 | N4 | H19 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | C | C1 | C5 | 117.7° | 113.2° |
| N | C | C1 | H8 | 117.4° | 121.9° |
| N | C | C1 | C2 | 28.3° | 26.0° |
| C | N | C3 | C2 | 49.8° | 42.7° |
| C | N | C3 | C16 | 131.6° | 118.9° |
| C | N | C3 | C4 | 70.9° | 70.9° |
| N | C | C5 | N1 | 46.3° | 63.6° |
| N | C | C5 | H8 | 122.3° | 124.2° |
| C | N | C16 | C17 | 45.1° | 35.2° |
| C | N | C16 | C56 | 140.6° | 145.1° |
| N | C | C5 | H16 | 167.2° | 176.5° |
| N | C | C5 | H17 | 74.6° | 56.3° |
| C | N | C3 | H13 | 166.4° | 165.3° |
| N | C | C1 | H9 | 147.6° | 92.9° |
| N | C | C1 | H10 | 91.0° | 144.8° |
| C | C1 | C2 | H9 | 119.3° | 118.8° |
| C | C1 | C2 | H10 | 119.3° | 118.9° |
| C | C1 | C2 | C3 | 1.8° | 0.0° |
| C1 | C | N | C3 | 48.8° | 42.8° |
| C1 | C | C5 | N1 | 66.4° | 47.6° |
| C1 | C | C5 | H8 | 125.0° | 124.6° |
| C1 | C | N | C16 | 174.2° | 161.6° |
| C1 | C | C5 | H16 | 54.5° | 72.3° |
| C1 | C | C5 | H17 | 172.7° | 167.5° |
| C | C1 | C2 | H11 | 121.0° | 118.8° |
| C | C1 | C2 | H12 | 117.5° | 118.8° |
| C | C1 | H9 | H10 | 122.1° | 122.3° |
| C1 | C2 | C3 | H11 | 119.3° | 118.7° |
| C1 | C2 | C3 | H12 | 119.3° | 119.0° |
| C1 | C2 | C3 | N | 31.1° | 25.9° |
| C1 | C2 | C3 | C4 | 87.9° | 87.3° |
| C2 | C1 | C | C5 | 89.4° | 87.2° |
| C1 | C2 | C3 | H13 | 147.9° | 148.1° |
| C1 | C2 | H11 | H12 | 122.2° | 122.4° |
| C2 | C1 | H9 | H10 | 122.0° | 122.3° |
| C2 | C1 | C | H8 | 145.7° | 147.9° |
| C2 | C3 | N | C4 | 120.8° | 113.7° |
| C2 | C3 | N | H13 | 116.6° | 122.6° |
| C2 | C3 | C4 | H13 | 124.3° | 125.0° |
| C2 | C3 | C4 | N1 | 70.0° | 47.6° |
| C2 | C3 | N | C16 | 178.6° | 161.6° |
| C2 | C3 | C4 | H14 | 50.9° | 167.5° |
| C2 | C3 | C4 | H15 | 169.1° | 72.3° |
| C3 | C2 | H11 | H12 | 122.1° | 122.3° |
| C3 | C2 | C1 | H9 | 117.5° | 118.8° |
| C3 | C2 | C1 | H10 | 121.1° | 118.9° |
| N | C3 | C4 | H13 | 122.9° | 123.8° |
| N | C3 | C4 | N1 | 42.8° | 63.6° |
| C3 | N | C | C5 | 72.2° | 70.9° |
| C3 | N | C16 | C17 | 171.1° | 149.1° |
| C3 | N | C16 | C56 | 14.6° | 31.2° |
| N | C3 | C4 | H14 | 163.7° | 56.3° |
| N | C3 | C4 | H15 | 78.1° | 176.5° |
| N | C3 | C2 | H11 | 150.4° | 92.9° |
| N | C3 | C2 | H12 | 88.2° | 144.8° |
| C3 | N | C | H8 | 165.8° | 164.6° |
| C3 | C4 | N1 | H14 | 120.9° | 119.9° |
| C3 | C4 | N1 | H15 | 120.9° | 119.8° |
| C3 | C4 | N1 | C5 | 13.7° | 55.4° |
| C3 | C4 | N1 | C6 | 126.3° | 69.1° |
| C4 | C3 | N | C16 | 60.6° | 47.9° |
| C3 | C4 | H14 | H15 | 117.2° | 120.1° |
| C4 | C3 | C2 | H11 | 31.4° | 154.0° |
| C4 | C3 | C2 | H12 | 152.8° | 31.7° |
| C4 | N1 | C5 | C6 | 139.2° | 124.4° |
| C4 | N1 | C5 | C | 15.5° | 55.3° |
| C4 | N1 | C6 | C7 | 68.3° | 39.9° |
| C4 | N1 | C6 | C9 | 110.6° | 140.4° |
| N1 | C4 | H14 | H15 | 117.1° | 120.3° |
| C4 | N1 | C5 | H16 | 136.5° | 175.2° |
| C4 | N1 | C5 | H17 | 105.4° | 64.6° |
| N1 | C4 | C3 | H13 | 165.8° | 172.6° |
| N1 | C5 | C | H16 | 120.9° | 119.9° |
| N1 | C5 | C | H17 | 120.9° | 119.9° |
| C5 | N1 | C6 | C7 | 151.3° | 164.7° |
| C5 | N1 | C6 | C9 | 29.8° | 15.7° |
| C5 | N1 | C4 | H14 | 134.6° | 64.5° |
| C5 | N1 | C4 | H15 | 107.3° | 175.2° |
| N1 | C5 | H16 | H17 | 117.1° | 120.2° |
| N1 | C5 | C | H8 | 168.6° | 172.2° |
| C | C5 | N1 | C6 | 123.6° | 69.1° |
| C5 | C | N | C16 | 64.9° | 47.9° |
| C | C5 | H16 | H17 | 117.1° | 120.3° |
| C5 | C | C1 | H9 | 29.9° | 153.9° |
| C5 | C | C1 | H10 | 151.3° | 31.6° |
| N1 | C6 | C7 | C9 | 179.0° | 179.7° |
| N1 | C6 | C7 | C8 | 179.5° | 180.0° |
| N1 | C6 | C9 | N3 | 179.4° | 180.0° |
| N1 | C6 | C9 | N4 | 0.7° | 0.0° |
| C6 | N1 | C4 | H14 | 5.4° | 171.1° |
| C6 | N1 | C4 | H15 | 112.7° | 50.8° |
| C6 | N1 | C5 | H16 | 2.7° | 50.8° |
| C6 | N1 | C5 | H17 | 115.4° | 171.0° |
| N1 | C6 | C7 | H18 | 0.5° | 0.1° |
| C6 | C7 | C8 | H18 | 180.0° | 179.9° |
| C6 | C7 | C8 | N2 | 3.3° | 0.0° |
| C7 | C6 | C9 | N3 | 0.5° | 0.3° |
| C7 | C6 | C9 | N4 | 179.6° | 179.7° |
| C6 | C7 | C8 | C10 | 179.0° | 180.0° |
| C7 | C8 | N2 | C10 | 175.9° | 180.0° |
| C7 | C8 | N2 | N3 | 3.9° | 0.3° |
| C8 | C7 | C6 | C9 | 1.5° | 0.3° |
| C7 | C8 | C10 | C11 | 157.3° | 174.4° |
| C7 | C8 | C10 | C15 | 22.4° | 5.6° |
| C8 | N2 | N3 | C9 | 2.7° | 0.3° |
| N2 | C8 | C10 | C11 | 26.7° | 5.6° |
| N2 | C8 | C10 | C15 | 153.6° | 174.4° |
| N2 | C8 | C7 | H18 | 176.8° | 179.9° |
| N2 | N3 | C9 | C6 | 1.1° | 0.0° |
| N2 | N3 | C9 | N4 | 179.0° | 180.0° |
| N3 | N2 | C8 | C10 | 179.8° | 179.7° |
| N3 | C9 | C6 | N4 | 180.0° | 180.0° |
| N3 | C9 | N4 | H20 | 0.0° | 59.1° |
| N3 | C9 | N4 | H19 | 120.0° | 121.0° |
| C9 | C6 | C7 | H18 | 178.5° | 179.8° |
| C6 | C9 | N4 | H20 | 180.0° | 120.9° |
| C6 | C9 | N4 | H19 | 60.0° | 59.0° |
| C9 | N4 | H20 | H19 | 120.0° | 179.9° |
| C8 | C10 | C11 | C15 | 179.7° | 180.0° |
| C8 | C10 | C11 | O | 0.7° | 0.3° |
| C8 | C10 | C11 | C12 | 179.4° | 179.5° |
| C8 | C10 | C15 | C14 | 179.9° | 180.0° |
| C10 | C8 | C7 | H18 | 1.1° | 0.1° |
| C8 | C10 | C15 | H25 | 0.2° | 0.0° |
| C10 | C11 | O | C12 | 178.7° | 179.2° |
| C10 | C11 | C12 | C13 | 0.6° | 0.7° |
| C11 | C10 | C15 | C14 | 0.1° | 0.0° |
| C10 | C11 | C12 | H22 | 179.4° | 180.0° |
| C11 | C10 | C15 | H25 | 179.9° | 180.0° |
| C10 | C11 | O | H21 | 180.0° | 89.2° |
| O | C11 | C12 | C13 | 179.3° | 180.0° |
| O | C11 | C10 | C15 | 179.0° | 179.7° |
| O | C11 | C12 | H22 | 0.7° | 0.7° |
| C11 | C12 | C13 | H22 | 180.0° | 179.3° |
| C11 | C12 | C13 | C14 | 0.5° | 0.5° |
| C12 | C11 | C10 | C15 | 0.3° | 0.5° |
| C11 | C12 | C13 | H23 | 179.5° | 179.5° |
| C12 | C11 | O | H21 | 1.3° | 90.0° |
| C12 | C13 | C14 | H23 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.1° | 0.0° |
| C12 | C13 | C14 | H24 | 180.0° | 179.7° |
| C13 | C14 | C15 | H24 | 180.0° | 179.7° |
| C13 | C14 | C15 | C10 | 0.3° | 0.3° |
| C14 | C13 | C12 | H22 | 179.5° | 179.8° |
| C13 | C14 | C15 | H25 | 179.8° | 179.7° |
| C14 | C15 | C10 | H25 | 180.0° | 180.0° |
| C15 | C14 | C13 | H23 | 179.9° | 180.0° |
| C10 | C15 | C14 | H24 | 179.7° | 180.0° |
| N | C16 | C17 | C56 | 174.5° | 179.7° |
| N | C16 | C17 | C18 | 178.7° | 180.0° |
| N | C16 | C56 | C19 | 177.9° | 179.7° |
| C16 | N | C3 | H13 | 62.0° | 75.8° |
| N | C16 | C17 | H26 | 1.3° | 0.0° |
| N | C16 | C56 | H70 | 2.1° | 0.0° |
| C16 | N | C | H8 | 57.1° | 76.5° |
| C16 | C17 | C18 | H26 | 180.0° | 180.0° |
| C16 | C17 | C18 | N5 | 2.8° | 0.1° |
| C17 | C16 | C56 | C19 | 3.6° | 0.5° |
| C16 | C17 | C18 | H27 | 177.2° | 179.9° |
| C17 | C16 | C56 | H70 | 176.5° | 179.7° |
| C17 | C18 | N5 | H27 | 180.0° | 179.9° |
| C17 | C18 | N5 | C19 | 0.6° | 0.1° |
| C18 | C17 | C16 | C56 | 4.2° | 0.3° |
| C18 | N5 | C19 | O1 | 179.2° | 180.0° |
| C18 | N5 | C19 | C56 | 0.2° | 0.2° |
| N5 | C18 | C17 | H26 | 177.2° | 179.9° |
| N5 | C19 | O1 | C56 | 179.1° | 179.8° |
| N5 | C19 | O1 | C20 | 112.8° | 0.0° |
| N5 | C19 | C56 | C16 | 1.4° | 0.5° |
| C19 | N5 | C18 | H27 | 179.4° | 180.0° |
| N5 | C19 | C56 | H70 | 178.6° | 179.8° |
| C19 | O1 | C20 | C21 | 158.6° | 150.0° |
| C19 | O1 | C20 | C23 | 58.0° | 112.5° |
| O1 | C19 | C56 | C16 | 177.7° | 179.7° |
| C19 | O1 | C20 | H2 | 71.6° | 18.8° |
| O1 | C19 | C56 | H70 | 2.3° | 0.0° |
| O1 | C20 | C21 | C23 | 115.0° | 114.6° |
| O1 | C20 | C21 | H2 | 130.5° | 130.9° |
| O1 | C20 | C21 | C22 | 120.6° | 140.0° |
| O1 | C20 | C23 | C22 | 120.8° | 140.0° |
| O1 | C20 | C23 | H2 | 130.3° | 130.9° |
| C20 | O1 | C19 | C56 | 68.1° | 179.7° |
| O1 | C20 | C21 | H28 | 4.1° | 105.5° |
| O1 | C20 | C21 | H29 | 122.9° | 25.4° |
| O1 | C20 | C23 | H30 | 4.4° | 25.4° |
| O1 | C20 | C23 | H31 | 122.7° | 105.4° |
| C20 | C21 | C22 | H28 | 116.5° | 114.5° |
| C20 | C21 | C22 | H29 | 116.5° | 114.6° |
| C21 | C20 | C23 | C22 | 5.6° | 25.4° |
| C21 | C20 | C23 | H2 | 114.5° | 114.5° |
| C20 | C21 | C22 | O2 | 111.7° | 89.1° |
| C20 | C21 | C22 | H3 | 120.3° | 140.0° |
| C20 | C21 | H28 | H29 | 129.5° | 131.3° |
| C21 | C20 | C23 | H30 | 110.8° | 89.1° |
| C21 | C20 | C23 | H31 | 122.1° | 140.0° |
| C21 | C22 | C23 | O2 | 111.6° | 114.6° |
| C21 | C22 | C23 | H3 | 114.7° | 114.5° |
| C21 | C22 | O2 | H3 | 127.2° | 131.2° |
| C21 | C22 | O2 | C24 | 151.1° | 151.5° |
| C22 | C21 | H28 | H29 | 129.5° | 131.2° |
| C21 | C22 | C23 | H30 | 110.8° | 89.0° |
| C21 | C22 | C23 | H31 | 122.1° | 140.1° |
| C22 | C21 | C20 | H2 | 108.8° | 89.1° |
| C22 | C23 | C20 | H30 | 116.4° | 114.5° |
| C22 | C23 | C20 | H31 | 116.5° | 114.6° |
| C23 | C22 | O2 | H3 | 132.9° | 131.2° |
| C23 | C22 | O2 | C24 | 51.2° | 110.9° |
| C23 | C22 | C21 | H28 | 110.8° | 140.0° |
| C23 | C22 | C21 | H29 | 122.1° | 89.2° |
| C22 | C23 | H30 | H31 | 129.5° | 131.3° |
| C22 | C23 | C20 | H2 | 108.8° | 89.1° |
| C20 | C23 | C22 | O2 | 106.0° | 89.2° |
| C20 | C23 | C22 | H3 | 120.3° | 139.9° |
| C23 | C20 | C21 | H28 | 110.8° | 139.9° |
| C23 | C20 | C21 | H29 | 122.1° | 89.2° |
| C20 | C23 | H30 | H31 | 129.5° | 131.3° |
| C22 | O2 | C24 | C25 | 162.0° | 150.0° |
| C22 | O2 | C24 | C55 | 73.0° | 90.3° |
| C22 | O2 | C24 | H32 | 44.5° | 29.9° |
| O2 | C22 | C21 | H28 | 131.8° | 25.4° |
| O2 | C22 | C21 | H29 | 4.8° | 156.3° |
| O2 | C22 | C23 | H30 | 137.6° | 156.4° |
| O2 | C22 | C23 | H31 | 10.5° | 25.5° |
| O2 | C24 | C25 | C55 | 124.8° | 119.9° |
| O2 | C24 | C25 | H32 | 118.1° | 120.2° |
| O2 | C24 | C25 | C26 | 178.9° | 177.6° |
| O2 | C24 | C55 | C54 | 179.2° | 177.5° |
| O2 | C24 | C55 | H32 | 118.0° | 120.3° |
| O2 | C24 | C25 | H34 | 58.8° | 62.5° |
| O2 | C24 | C25 | H33 | 61.0° | 57.6° |
| O2 | C24 | C55 | H69 | 59.1° | 57.6° |
| O2 | C24 | C55 | H68 | 60.7° | 62.5° |
| C24 | O2 | C22 | H3 | 81.7° | 20.3° |
| C24 | C25 | C26 | H34 | 120.1° | 119.9° |
| C24 | C25 | C26 | H33 | 120.1° | 120.0° |
| C24 | C25 | C26 | N6 | 56.3° | 59.2° |
| C25 | C24 | C55 | C54 | 54.3° | 57.7° |
| C25 | C24 | C55 | H32 | 117.1° | 119.9° |
| C24 | C25 | C26 | H36 | 176.6° | 60.8° |
| C24 | C25 | C26 | H35 | 64.0° | 179.2° |
| C24 | C25 | H34 | H33 | 119.8° | 120.2° |
| C25 | C24 | C55 | H69 | 65.8° | 62.3° |
| C25 | C24 | C55 | H68 | 174.4° | 177.6° |
| C25 | C26 | N6 | H36 | 120.3° | 120.1° |
| C25 | C26 | N6 | H35 | 120.3° | 120.0° |
| C25 | C26 | N6 | C27 | 179.2° | 174.1° |
| C25 | C26 | N6 | C54 | 58.8° | 61.8° |
| C26 | C25 | C24 | C55 | 54.0° | 57.7° |
| C25 | C26 | H36 | H35 | 119.0° | 120.0° |
| C26 | C25 | H34 | H33 | 119.7° | 120.1° |
| C26 | C25 | C24 | H32 | 63.0° | 62.2° |
| C26 | N6 | C27 | C54 | 121.9° | 124.2° |
| C26 | N6 | C27 | C28 | 97.0° | 170.0° |
| C26 | N6 | C54 | C55 | 59.0° | 61.8° |
| C26 | N6 | C27 | H37 | 23.5° | 70.0° |
| C26 | N6 | C27 | H38 | 142.5° | 50.0° |
| N6 | C26 | H36 | H35 | 119.0° | 120.0° |
| N6 | C26 | C25 | H34 | 63.8° | 179.1° |
| N6 | C26 | C25 | H33 | 176.4° | 60.8° |
| C26 | N6 | C54 | H67 | 179.3° | 178.2° |
| C26 | N6 | C54 | H66 | 61.3° | 58.2° |
| N6 | C27 | C28 | H37 | 120.5° | 120.0° |
| N6 | C27 | C28 | H38 | 120.5° | 120.0° |
| N6 | C27 | C28 | O3 | 87.9° | 65.0° |
| C27 | N6 | C54 | C55 | 179.1° | 174.2° |
| N6 | C27 | C28 | H40 | 31.9° | 55.0° |
| N6 | C27 | C28 | H39 | 152.2° | 175.0° |
| N6 | C27 | H37 | H38 | 118.4° | 120.0° |
| C27 | N6 | C26 | H36 | 58.9° | 65.8° |
| C27 | N6 | C26 | H35 | 60.5° | 54.2° |
| C27 | N6 | C54 | H67 | 58.8° | 54.2° |
| C27 | N6 | C54 | H66 | 60.5° | 65.8° |
| C27 | C28 | O3 | H40 | 119.9° | 120.0° |
| C27 | C28 | O3 | H39 | 119.9° | 120.0° |
| C27 | C28 | O3 | C29 | 173.7° | 180.0° |
| C28 | C27 | N6 | C54 | 141.1° | 65.8° |
| C27 | C28 | H40 | H39 | 120.5° | 120.0° |
| C28 | C27 | H37 | H38 | 118.3° | 120.0° |
| C28 | O3 | C29 | N7 | 132.5° | 0.0° |
| C28 | O3 | C29 | C31 | 47.3° | 179.7° |
| O3 | C28 | H40 | H39 | 120.4° | 120.1° |
| O3 | C28 | C27 | H37 | 151.5° | 175.0° |
| O3 | C28 | C27 | H38 | 32.6° | 55.0° |
| O3 | C29 | N7 | C31 | 179.9° | 179.7° |
| O3 | C29 | N7 | O4 | 180.0° | 180.0° |
| O3 | C29 | C31 | C30 | 179.7° | 179.8° |
| O3 | C29 | C31 | H41 | 0.3° | 0.0° |
| C29 | O3 | C28 | H40 | 66.4° | 60.0° |
| C29 | O3 | C28 | H39 | 53.9° | 60.0° |
| C29 | N7 | O4 | C30 | 0.3° | 0.0° |
| N7 | C29 | C31 | C30 | 0.2° | 0.4° |
| N7 | C29 | C31 | H41 | 179.9° | 179.7° |
| N7 | O4 | C30 | C31 | 0.4° | 0.2° |
| O4 | N7 | C29 | C31 | 0.1° | 0.3° |
| N7 | O4 | C30 | C32 | 179.9° | 180.0° |
| O4 | C30 | C31 | C32 | 179.6° | 179.7° |
| O4 | C30 | C31 | C29 | 0.3° | 0.4° |
| O4 | C30 | C32 | C33 | 135.8° | 60.0° |
| O4 | C30 | C32 | C36 | 107.1° | 60.0° |
| O4 | C30 | C32 | H4 | 12.3° | 180.0° |
| O4 | C30 | C31 | H41 | 179.7° | 179.8° |
| C30 | C31 | C29 | H41 | 180.0° | 179.8° |
| C31 | C30 | C32 | C33 | 43.8° | 119.7° |
| C31 | C30 | C32 | C36 | 73.3° | 120.3° |
| C31 | C30 | C32 | H4 | 167.3° | 0.3° |
| C29 | C31 | C30 | C32 | 180.0° | 179.9° |
| C30 | C32 | C33 | C36 | 110.3° | 120.0° |
| C30 | C32 | C33 | H4 | 123.9° | 120.0° |
| C30 | C32 | C33 | C34 | 70.8° | 55.4° |
| C30 | C32 | C33 | C35 | 166.7° | 175.3° |
| C30 | C32 | C36 | H4 | 119.6° | 120.0° |
| C30 | C32 | C36 | O5 | 62.1° | 85.2° |
| C30 | C32 | C36 | N8 | 118.2° | 94.8° |
| C30 | C32 | C33 | H42 | 47.7° | 64.7° |
| C32 | C30 | C31 | H41 | 0.0° | 0.0° |
| C32 | C33 | C34 | C35 | 123.1° | 120.0° |
| C32 | C33 | C34 | H42 | 118.2° | 120.0° |
| C32 | C33 | C35 | H42 | 118.8° | 120.0° |
| C33 | C32 | C36 | H4 | 125.7° | 120.0° |
| C33 | C32 | C36 | O5 | 52.7° | 34.8° |
| C33 | C32 | C36 | N8 | 127.0° | 145.2° |
| C32 | C33 | C35 | H46 | 180.0° | 64.8° |
| C32 | C33 | C35 | H48 | 60.0° | 175.2° |
| C32 | C33 | C35 | H47 | 60.0° | 55.2° |
| C32 | C33 | C34 | H43 | 180.0° | 60.1° |
| C32 | C33 | C34 | H44 | 60.0° | 180.0° |
| C32 | C33 | C34 | H45 | 60.0° | 60.0° |
| C34 | C33 | C35 | H42 | 118.7° | 120.0° |
| C34 | C33 | C32 | C36 | 179.0° | 175.4° |
| C34 | C33 | C32 | H4 | 53.1° | 64.6° |
| C34 | C33 | C35 | H46 | 57.5° | 55.2° |
| C34 | C33 | C35 | H48 | 177.5° | 64.8° |
| C34 | C33 | C35 | H47 | 62.5° | 175.2° |
| C33 | C34 | H43 | H44 | 120.0° | 120.0° |
| C33 | C34 | H43 | H45 | 120.0° | 120.0° |
| C33 | C34 | H44 | H45 | 120.0° | 120.0° |
| C35 | C33 | C32 | C36 | 56.4° | 64.6° |
| C35 | C33 | C32 | H4 | 69.5° | 55.4° |
| C33 | C35 | H46 | H48 | 120.0° | 120.0° |
| C33 | C35 | H46 | H47 | 120.0° | 120.0° |
| C33 | C35 | H48 | H47 | 120.0° | 120.0° |
| C35 | C33 | C34 | H43 | 56.9° | 180.0° |
| C35 | C33 | C34 | H44 | 63.1° | 60.0° |
| C35 | C33 | C34 | H45 | 176.9° | 60.0° |
| C32 | C36 | O5 | N8 | 179.7° | 179.9° |
| C32 | C36 | N8 | C37 | 0.5° | 4.3° |
| C32 | C36 | N8 | C40 | 179.5° | 175.8° |
| C36 | C32 | C33 | H42 | 62.6° | 55.3° |
| O5 | C36 | N8 | C37 | 179.8° | 175.7° |
| O5 | C36 | N8 | C40 | 0.2° | 4.3° |
| O5 | C36 | C32 | H4 | 178.3° | 154.8° |
| C36 | N8 | C37 | C40 | 180.0° | 180.0° |
| C36 | N8 | C37 | C38 | 156.2° | 156.0° |
| C36 | N8 | C40 | C39 | 177.9° | 179.0° |
| C36 | N8 | C40 | C41 | 64.0° | 59.6° |
| C36 | N8 | C40 | H6 | 60.0° | 61.5° |
| C36 | N8 | C37 | H49 | 37.3° | 37.0° |
| C36 | N8 | C37 | H50 | 84.9° | 85.2° |
| N8 | C36 | C32 | H4 | 1.3° | 25.2° |
| N8 | C37 | C38 | H49 | 118.9° | 118.9° |
| N8 | C37 | C38 | H50 | 118.9° | 118.9° |
| N8 | C37 | C38 | O6 | 83.1° | 155.1° |
| N8 | C37 | C38 | C39 | 35.5° | 36.9° |
| C37 | N8 | C40 | C39 | 2.1° | 1.0° |
| C37 | N8 | C40 | C41 | 116.0° | 120.4° |
| C37 | N8 | C40 | H6 | 120.0° | 118.6° |
| N8 | C37 | C38 | H5 | 153.0° | 81.1° |
| N8 | C37 | H49 | H50 | 123.1° | 122.3° |
| C37 | C38 | O6 | C39 | 114.1° | 112.2° |
| C37 | C38 | O6 | H5 | 123.2° | 123.9° |
| C37 | C38 | C39 | H5 | 117.5° | 118.1° |
| C37 | C38 | C39 | C40 | 34.9° | 35.5° |
| C38 | C37 | N8 | C40 | 23.8° | 24.0° |
| C37 | C38 | C39 | H52 | 154.2° | 153.9° |
| C37 | C38 | C39 | H53 | 84.3° | 83.0° |
| C37 | C38 | O6 | H51 | 180.0° | 67.8° |
| C38 | C37 | H49 | H50 | 123.1° | 122.2° |
| O6 | C38 | C39 | H5 | 123.5° | 123.8° |
| O6 | C38 | C39 | C40 | 84.1° | 153.6° |
| O6 | C38 | C39 | H52 | 35.2° | 88.0° |
| O6 | C38 | C39 | H53 | 156.7° | 35.2° |
| O6 | C38 | C37 | H49 | 35.9° | 86.0° |
| O6 | C38 | C37 | H50 | 158.1° | 36.2° |
| C38 | C39 | C40 | H52 | 119.2° | 118.4° |
| C38 | C39 | C40 | H53 | 119.2° | 118.5° |
| C38 | C39 | C40 | N8 | 20.6° | 22.2° |
| C38 | C39 | C40 | C41 | 141.1° | 97.2° |
| C38 | C39 | C40 | H6 | 98.0° | 141.7° |
| C38 | C39 | H52 | H53 | 122.3° | 123.3° |
| C39 | C38 | O6 | H51 | 65.9° | 180.0° |
| C39 | C38 | C37 | H49 | 154.4° | 155.8° |
| C39 | C38 | C37 | H50 | 83.4° | 82.0° |
| C39 | C40 | N8 | C41 | 118.1° | 119.5° |
| C39 | C40 | N8 | H6 | 117.8° | 119.5° |
| C39 | C40 | C41 | H6 | 120.7° | 121.0° |
| C39 | C40 | C41 | O7 | 92.6° | 118.3° |
| C39 | C40 | C41 | N9 | 85.4° | 61.8° |
| C40 | C39 | H52 | H53 | 122.2° | 123.2° |
| C40 | C39 | C38 | H5 | 152.4° | 82.6° |
| N8 | C40 | C41 | H6 | 124.5° | 121.0° |
| N8 | C40 | C41 | O7 | 22.1° | 0.4° |
| N8 | C40 | C41 | N9 | 159.9° | 179.7° |
| N8 | C40 | C39 | H52 | 139.8° | 140.6° |
| N8 | C40 | C39 | H53 | 98.7° | 96.3° |
| C40 | N8 | C37 | H49 | 142.7° | 142.9° |
| C40 | N8 | C37 | H50 | 95.1° | 94.9° |
| C40 | C41 | O7 | N9 | 177.9° | 179.9° |
| C40 | C41 | N9 | C42 | 170.3° | 180.0° |
| C40 | C41 | N9 | H54 | 9.7° | 0.1° |
| C41 | C40 | C39 | H52 | 99.7° | 21.2° |
| C41 | C40 | C39 | H53 | 21.9° | 144.2° |
| O7 | C41 | N9 | C42 | 7.7° | 0.1° |
| O7 | C41 | N9 | H54 | 172.3° | 180.0° |
| O7 | C41 | C40 | H6 | 146.6° | 120.7° |
| C41 | N9 | C42 | H54 | 180.0° | 179.9° |
| C41 | N9 | C42 | C43 | 145.4° | 85.1° |
| C41 | N9 | C42 | C44 | 90.9° | 155.0° |
| C41 | N9 | C42 | H7 | 28.0° | 34.9° |
| N9 | C41 | C40 | H6 | 35.4° | 59.3° |
| N9 | C42 | C43 | C44 | 123.6° | 120.0° |
| N9 | C42 | C43 | H7 | 117.9° | 120.1° |
| N9 | C42 | C44 | H7 | 119.3° | 120.1° |
| N9 | C42 | C44 | C45 | 23.3° | 140.0° |
| N9 | C42 | C44 | C49 | 158.7° | 39.7° |
| N9 | C42 | C43 | H57 | 180.0° | 59.9° |
| N9 | C42 | C43 | H56 | 60.0° | 180.0° |
| N9 | C42 | C43 | H55 | 60.0° | 60.0° |
| C43 | C42 | C44 | H7 | 118.5° | 119.9° |
| C43 | C42 | C44 | C45 | 98.9° | 100.0° |
| C43 | C42 | C44 | C49 | 79.0° | 80.3° |
| C43 | C42 | N9 | H54 | 34.6° | 95.0° |
| C42 | C43 | H57 | H56 | 120.0° | 120.1° |
| C42 | C43 | H57 | H55 | 120.0° | 120.0° |
| C42 | C43 | H56 | H55 | 120.0° | 120.0° |
| C42 | C44 | C45 | C49 | 178.0° | 179.7° |
| C42 | C44 | C45 | C46 | 179.5° | 179.7° |
| C42 | C44 | C49 | C48 | 179.3° | 180.0° |
| C44 | C42 | N9 | H54 | 89.1° | 24.9° |
| C42 | C44 | C49 | H61 | 0.7° | 0.0° |
| C42 | C44 | C45 | H58 | 0.5° | 0.0° |
| C44 | C42 | C43 | H57 | 56.4° | 60.1° |
| C44 | C42 | C43 | H56 | 176.4° | 60.0° |
| C44 | C42 | C43 | H55 | 63.6° | 180.0° |
| C44 | C45 | C46 | H58 | 180.0° | 179.8° |
| C44 | C45 | C46 | C47 | 1.3° | 0.5° |
| C45 | C44 | C49 | C48 | 1.3° | 0.2° |
| C45 | C44 | C42 | H7 | 142.6° | 20.0° |
| C45 | C44 | C49 | H61 | 178.7° | 179.8° |
| C44 | C45 | C46 | H59 | 178.7° | 179.8° |
| C45 | C46 | C47 | H59 | 180.0° | 179.7° |
| C45 | C46 | C47 | C48 | 0.7° | 0.3° |
| C46 | C45 | C44 | C49 | 1.5° | 0.5° |
| C45 | C46 | C47 | C50 | 178.2° | 179.7° |
| C46 | C47 | C48 | C50 | 179.0° | 180.0° |
| C46 | C47 | C48 | C49 | 0.5° | 0.0° |
| C46 | C47 | C50 | C51 | 112.5° | 48.1° |
| C46 | C47 | C50 | S | 66.1° | 132.2° |
| C46 | C47 | C48 | H60 | 179.5° | 180.0° |
| C47 | C46 | C45 | H58 | 178.7° | 179.7° |
| C47 | C48 | C49 | H60 | 180.0° | 179.9° |
| C47 | C48 | C49 | C44 | 0.8° | 0.0° |
| C48 | C47 | C50 | C51 | 66.5° | 131.9° |
| C48 | C47 | C50 | S | 115.0° | 47.9° |
| C47 | C48 | C49 | H61 | 179.2° | 180.0° |
| C48 | C47 | C46 | H59 | 179.2° | 179.9° |
| C48 | C49 | C44 | H61 | 180.0° | 180.0° |
| C49 | C48 | C47 | C50 | 178.5° | 180.0° |
| C49 | C44 | C42 | H7 | 39.5° | 159.8° |
| C44 | C49 | C48 | H60 | 179.2° | 180.0° |
| C49 | C44 | C45 | H58 | 178.5° | 179.7° |
| C47 | C50 | C51 | S | 178.7° | 179.8° |
| C47 | C50 | C51 | C52 | 0.3° | 0.1° |
| C47 | C50 | C51 | N10 | 179.5° | 179.8° |
| C47 | C50 | S | C53 | 179.6° | 180.0° |
| C50 | C47 | C48 | H60 | 1.6° | 0.1° |
| C50 | C47 | C46 | H59 | 1.8° | 0.0° |
| C50 | C51 | C52 | N10 | 179.2° | 179.9° |
| C50 | C51 | N10 | C53 | 0.4° | 0.5° |
| C51 | C50 | S | C53 | 0.7° | 0.2° |
| C50 | C51 | C52 | H63 | 179.2° | 94.8° |
| C50 | C51 | C52 | H62 | 60.8° | 145.3° |
| C50 | C51 | C52 | H64 | 59.2° | 25.2° |
| C52 | C51 | N10 | C53 | 178.9° | 179.7° |
| C52 | C51 | C50 | S | 178.4° | 179.7° |
| C51 | C52 | H63 | H62 | 120.0° | 120.0° |
| C51 | C52 | H63 | H64 | 120.0° | 120.1° |
| C51 | C52 | H62 | H64 | 120.0° | 120.1° |
| C51 | N10 | C53 | S | 0.2° | 0.3° |
| N10 | C51 | C50 | S | 0.8° | 0.4° |
| C51 | N10 | C53 | H65 | 179.8° | 179.7° |
| N10 | C51 | C52 | H63 | 0.0° | 85.1° |
| N10 | C51 | C52 | H62 | 120.0° | 34.9° |
| N10 | C51 | C52 | H64 | 120.0° | 154.9° |
| N10 | C53 | S | H65 | 180.0° | 180.0° |
| N10 | C53 | S | C50 | 0.5° | 0.0° |
| C50 | S | C53 | H65 | 179.5° | 180.0° |
| N6 | C54 | C55 | H67 | 120.3° | 120.0° |
| N6 | C54 | C55 | H66 | 120.3° | 120.0° |
| N6 | C54 | C55 | C24 | 56.7° | 59.2° |
| C54 | N6 | C27 | H37 | 98.4° | 54.2° |
| C54 | N6 | C27 | H38 | 20.6° | 174.2° |
| C54 | N6 | C26 | H36 | 179.2° | 58.3° |
| C54 | N6 | C26 | H35 | 61.5° | 178.2° |
| N6 | C54 | H67 | H66 | 119.0° | 120.0° |
| N6 | C54 | C55 | H69 | 63.3° | 60.8° |
| N6 | C54 | C55 | H68 | 176.8° | 179.2° |
| C54 | C55 | C24 | H69 | 120.1° | 120.0° |
| C54 | C55 | C24 | H68 | 120.1° | 119.9° |
| C55 | C54 | H67 | H66 | 119.1° | 120.0° |
| C54 | C55 | H69 | H68 | 119.8° | 120.0° |
| C54 | C55 | C24 | H32 | 62.8° | 62.2° |
| C55 | C24 | C25 | H34 | 66.0° | 177.6° |
| C55 | C24 | C25 | H33 | 174.1° | 62.3° |
| C24 | C55 | C54 | H67 | 177.0° | 179.2° |
| C24 | C55 | C54 | H66 | 63.6° | 60.8° |
| C24 | C55 | H69 | H68 | 119.8° | 120.1° |
| C19 | C56 | C16 | H70 | 180.0° | 179.7° |
| C56 | C16 | C17 | H26 | 175.8° | 179.8° |
| H14 | C4 | C3 | H13 | 73.3° | 67.5° |
| H15 | C4 | C3 | H13 | 44.8° | 52.7° |
| H24 | C14 | C13 | H23 | 0.1° | 0.3° |
| H24 | C14 | C15 | H25 | 0.3° | 0.0° |
| H16 | C5 | C | H8 | 70.5° | 52.3° |
| H17 | C5 | C | H8 | 47.7° | 67.9° |
| H22 | C12 | C13 | H23 | 0.5° | 0.2° |
| H13 | C3 | C2 | H11 | 92.8° | 29.4° |
| H13 | C3 | C2 | H12 | 28.7° | 92.9° |
| H54 | N9 | C42 | H7 | 152.0° | 145.0° |
| H7 | C42 | C43 | H57 | 62.1° | 180.0° |
| H7 | C42 | C43 | H56 | 57.9° | 59.9° |
| H7 | C42 | C43 | H55 | 177.9° | 60.1° |
| H61 | C49 | C48 | H60 | 0.8° | 0.0° |
| H63 | C52 | H62 | H64 | 120.0° | 120.0° |
| H59 | C46 | C45 | H58 | 1.3° | 0.0° |
| H57 | C43 | H56 | H55 | 120.0° | 119.9° |
| H6 | C40 | C39 | H52 | 21.2° | 99.9° |
| H6 | C40 | C39 | H53 | 142.7° | 23.2° |
| H52 | C39 | C38 | H5 | 88.3° | 35.8° |
| H53 | C39 | C38 | H5 | 33.2° | 158.9° |
| H5 | C38 | O6 | H51 | 56.8° | 56.2° |
| H5 | C38 | C37 | H49 | 88.1° | 37.8° |
| H5 | C38 | C37 | H50 | 34.1° | 160.0° |
| H4 | C32 | C33 | H42 | 171.5° | 175.3° |
| H42 | C33 | C35 | H46 | 61.2° | 175.2° |
| H42 | C33 | C35 | H48 | 58.9° | 55.2° |
| H42 | C33 | C35 | H47 | 178.8° | 64.8° |
| H42 | C33 | C34 | H43 | 61.8° | 60.0° |
| H42 | C33 | C34 | H44 | 178.2° | 60.0° |
| H42 | C33 | C34 | H45 | 58.2° | 180.0° |
| H46 | C35 | H48 | H47 | 120.0° | 120.0° |
| H43 | C34 | H44 | H45 | 120.0° | 120.0° |
| H40 | C28 | C27 | H37 | 88.6° | 65.0° |
| H40 | C28 | C27 | H38 | 152.4° | 175.0° |
| H39 | C28 | C27 | H37 | 31.7° | 55.0° |
| H39 | C28 | C27 | H38 | 87.3° | 65.0° |
| H36 | C26 | C25 | H34 | 56.5° | 59.1° |
| H36 | C26 | C25 | H33 | 63.3° | 179.2° |
| H35 | C26 | C25 | H34 | 175.9° | 60.9° |
| H35 | C26 | C25 | H33 | 56.1° | 59.2° |
| H34 | C25 | C24 | H32 | 176.9° | 57.7° |
| H33 | C25 | C24 | H32 | 57.1° | 177.8° |
| H67 | C54 | C55 | H69 | 57.0° | 59.2° |
| H67 | C54 | C55 | H68 | 62.9° | 60.8° |
| H66 | C54 | C55 | H69 | 176.4° | 179.2° |
| H66 | C54 | C55 | H68 | 56.5° | 59.2° |
| H69 | C55 | C24 | H32 | 177.1° | 177.8° |
| H68 | C55 | C24 | H32 | 57.3° | 57.7° |
| H3 | C22 | C21 | H28 | 3.8° | 105.5° |
| H3 | C22 | C21 | H29 | 123.3° | 25.4° |
| H3 | C22 | C23 | H30 | 3.9° | 25.5° |
| H3 | C22 | C23 | H31 | 123.2° | 105.4° |
| H28 | C21 | C20 | H2 | 134.7° | 25.4° |
| H29 | C21 | C20 | H2 | 7.6° | 156.3° |
| H30 | C23 | C20 | H2 | 134.7° | 156.4° |
| H31 | C23 | C20 | H2 | 7.6° | 25.5° |
| H27 | C18 | C17 | H26 | 2.8° | 0.0° |
| H11 | C2 | C1 | H9 | 1.7° | 0.0° |
| H11 | C2 | C1 | H10 | 119.7° | 122.3° |
| H12 | C2 | C1 | H9 | 123.2° | 122.3° |
| H12 | C2 | C1 | H10 | 1.8° | 0.0° |
| H9 | C1 | C | H8 | 95.0° | 29.0° |
| H10 | C1 | C | H8 | 26.4° | 93.3° |
