A1AOV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.21Å | 1.21Å | |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C1 | N5 | sing | 1.35Å | 1.32Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | N1 | sing | 1.47Å | 1.45Å | |
| C3 | C52 | sing | 1.51Å | 1.52Å | |
| N1 | C4 | sing | 1.35Å | 1.32Å | |
| C4 | C5 | sing | 1.51Å | 1.50Å | |
| C4 | O4 | doub | 1.21Å | 1.21Å | |
| C5 | C6 | sing | 1.53Å | 1.54Å | |
| C5 | N2 | sing | 1.46Å | 1.47Å | |
| C6 | C7 | sing | 1.53Å | 1.53Å | |
| C6 | C8 | sing | 1.53Å | 1.53Å | |
| N2 | C9 | sing | 1.47Å | 1.46Å | |
| N2 | C10 | sing | 1.35Å | 1.32Å | |
| C10 | C11 | sing | 1.51Å | 1.51Å | |
| C10 | O3 | doub | 1.21Å | 1.21Å | |
| C11 | C12 | sing | 1.55Å | 1.52Å | |
| C11 | C22 | sing | 1.55Å | 1.52Å | |
| C12 | C13 | sing | 1.54Å | 1.52Å | |
| C13 | N3 | sing | 1.47Å | 1.45Å | |
| N3 | C14 | sing | 1.35Å | 1.32Å | |
| N3 | C22 | sing | 1.47Å | 1.45Å | |
| C14 | C15 | sing | 1.47Å | 1.47Å | |
| C14 | O2 | doub | 1.22Å | 1.22Å | |
| C15 | C16 | doub | 1.33Å | 1.34Å | |
| C16 | C17 | sing | 1.51Å | 1.50Å | |
| C17 | C18 | sing | 1.53Å | 1.52Å | |
| C17 | N4 | sing | 1.47Å | 1.48Å | |
| C17 | C21 | sing | 1.53Å | 1.53Å | |
| N4 | C19 | sing | 1.47Å | 1.47Å | |
| N4 | C20 | sing | 1.47Å | 1.46Å | |
| N5 | N6 | sing | 1.37Å | 1.33Å | |
| N5 | C56 | sing | 1.47Å | 1.45Å | |
| N6 | C23 | sing | 1.47Å | 1.47Å | |
| C23 | C24 | sing | 1.51Å | 1.49Å | |
| C23 | C54 | sing | 1.53Å | 1.52Å | |
| C24 | O5 | sing | 1.34Å | 1.42Å | |
| C24 | O7 | doub | 1.21Å | 1.21Å | |
| O5 | C25 | sing | 1.45Å | 1.42Å | |
| C25 | C26 | sing | 1.53Å | 1.51Å | |
| C26 | C27 | sing | 1.53Å | 1.52Å | |
| C26 | C28 | sing | 1.53Å | 1.52Å | |
| C26 | C29 | sing | 1.53Å | 1.52Å | |
| C29 | C30 | sing | 1.51Å | 1.52Å | |
| C30 | C31 | doub | 1.36Å | 1.49Å | Aromatic |
| C30 | C45 | sing | 1.46Å | 1.39Å | Aromatic |
| C31 | C32 | sing | 1.48Å | 1.49Å | |
| C31 | N8 | sing | 1.37Å | 1.33Å | Aromatic |
| C32 | C33 | doub | 1.39Å | 1.39Å | Aromatic |
| C32 | C39 | sing | 1.40Å | 1.38Å | Aromatic |
| C33 | C34 | sing | 1.51Å | 1.48Å | |
| C33 | N7 | sing | 1.32Å | 1.35Å | Aromatic |
| C34 | O6 | sing | 1.43Å | 1.42Å | |
| C34 | C36 | sing | 1.53Å | 1.52Å | |
| O6 | C35 | sing | 1.43Å | 1.42Å | |
| N7 | C37 | doub | 1.32Å | 1.33Å | Aromatic |
| C37 | C38 | sing | 1.38Å | 1.38Å | Aromatic |
| C38 | C39 | doub | 1.38Å | 1.38Å | Aromatic |
| N8 | C40 | sing | 1.47Å | 1.46Å | |
| N8 | C42 | sing | 1.38Å | 1.33Å | Aromatic |
| C40 | C41 | sing | 1.53Å | 1.52Å | |
| C42 | C43 | doub | 1.39Å | 1.38Å | Aromatic |
| C42 | C45 | sing | 1.41Å | 1.39Å | Aromatic |
| C43 | C44 | sing | 1.36Å | 1.38Å | Aromatic |
| C44 | C47 | doub | 1.40Å | 1.39Å | Aromatic |
| C45 | C46 | doub | 1.40Å | 1.39Å | Aromatic |
| C46 | C47 | sing | 1.39Å | 1.39Å | Aromatic |
| C47 | C48 | sing | 1.48Å | 1.49Å | |
| C48 | C49 | doub | 1.39Å | 1.39Å | Aromatic |
| C48 | C53 | sing | 1.39Å | 1.39Å | Aromatic |
| C49 | C50 | sing | 1.38Å | 1.39Å | Aromatic |
| C50 | C51 | doub | 1.38Å | 1.39Å | Aromatic |
| C51 | C52 | sing | 1.38Å | 1.40Å | Aromatic |
| C52 | C53 | doub | 1.38Å | 1.39Å | Aromatic |
| C54 | C55 | sing | 1.52Å | 1.52Å | |
| C55 | C56 | sing | 1.53Å | 1.52Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C13 | H19 | sing | 1.09Å | 1.10Å | |
| C13 | H20 | sing | 1.09Å | 1.10Å | |
| C15 | H21 | sing | 1.08Å | 1.08Å | |
| C16 | H22 | sing | 1.08Å | 1.08Å | |
| C18 | H25 | sing | 1.09Å | 1.10Å | |
| C18 | H23 | sing | 1.09Å | 1.10Å | |
| C18 | H24 | sing | 1.09Å | 1.10Å | |
| C19 | H27 | sing | 1.09Å | 1.10Å | |
| C19 | H26 | sing | 1.09Å | 1.10Å | |
| C19 | H28 | sing | 1.09Å | 1.10Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C20 | H29 | sing | 1.09Å | 1.10Å | |
| C20 | H31 | sing | 1.09Å | 1.10Å | |
| C20 | H30 | sing | 1.09Å | 1.10Å | |
| C21 | H32 | sing | 1.09Å | 1.10Å | |
| C21 | H34 | sing | 1.09Å | 1.10Å | |
| C21 | H33 | sing | 1.09Å | 1.10Å | |
| C22 | H36 | sing | 1.09Å | 1.10Å | |
| C22 | H35 | sing | 1.09Å | 1.10Å | |
| C23 | H38 | sing | 1.09Å | 1.10Å | |
| C25 | H39 | sing | 1.09Å | 1.10Å | |
| C25 | H40 | sing | 1.09Å | 1.10Å | |
| C27 | H41 | sing | 1.09Å | 1.10Å | |
| C27 | H42 | sing | 1.09Å | 1.10Å | |
| C27 | H43 | sing | 1.09Å | 1.10Å | |
| C28 | H44 | sing | 1.09Å | 1.10Å | |
| C28 | H46 | sing | 1.09Å | 1.10Å | |
| C28 | H45 | sing | 1.09Å | 1.10Å | |
| C29 | H47 | sing | 1.09Å | 1.10Å | |
| C29 | H48 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C34 | H49 | sing | 1.09Å | 1.10Å | |
| C35 | H52 | sing | 1.09Å | 1.10Å | |
| C35 | H51 | sing | 1.09Å | 1.10Å | |
| C35 | H50 | sing | 1.09Å | 1.10Å | |
| C36 | H55 | sing | 1.09Å | 1.10Å | |
| C36 | H53 | sing | 1.09Å | 1.10Å | |
| C36 | H54 | sing | 1.09Å | 1.10Å | |
| C37 | H56 | sing | 1.08Å | 1.08Å | |
| C38 | H57 | sing | 1.08Å | 1.08Å | |
| C39 | H58 | sing | 1.08Å | 1.08Å | |
| C40 | H60 | sing | 1.09Å | 1.10Å | |
| C40 | H59 | sing | 1.09Å | 1.10Å | |
| C41 | H61 | sing | 1.09Å | 1.10Å | |
| C41 | H62 | sing | 1.09Å | 1.10Å | |
| C41 | H63 | sing | 1.09Å | 1.10Å | |
| C43 | H64 | sing | 1.08Å | 1.08Å | |
| C44 | H65 | sing | 1.08Å | 1.08Å | |
| C46 | H66 | sing | 1.08Å | 1.08Å | |
| C49 | H67 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C50 | H68 | sing | 1.08Å | 1.08Å | |
| C51 | H69 | sing | 1.08Å | 1.08Å | |
| C53 | H70 | sing | 1.08Å | 1.08Å | |
| C54 | H71 | sing | 1.09Å | 1.10Å | |
| C54 | H72 | sing | 1.09Å | 1.10Å | |
| C55 | H73 | sing | 1.09Å | 1.10Å | |
| C55 | H74 | sing | 1.09Å | 1.10Å | |
| C56 | H75 | sing | 1.09Å | 1.10Å | |
| C56 | H76 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| N6 | H37 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 119.8° | 120.3° |
| O1 | C1 | N5 | 121.5° | 120.3° |
| C2 | C1 | N5 | 118.7° | 119.3° |
| C1 | C2 | C3 | 109.8° | 109.9° |
| C1 | C2 | N1 | 112.2° | 109.4° |
| C1 | C2 | H1 | 108.5° | 109.4° |
| C1 | N5 | N6 | 119.3° | 119.8° |
| C1 | N5 | C56 | 122.6° | 121.2° |
| C3 | C2 | N1 | 108.9° | 109.4° |
| C2 | C3 | C52 | 110.8° | 109.4° |
| C3 | C2 | H1 | 108.2° | 109.4° |
| C2 | C3 | H2 | 109.1° | 109.5° |
| C2 | C3 | H3 | 109.1° | 109.5° |
| C2 | N1 | C4 | 121.8° | 120.0° |
| N1 | C2 | H1 | 109.2° | 109.3° |
| C2 | N1 | H4 | 119.1° | 119.9° |
| C3 | C52 | C51 | 121.1° | 119.9° |
| C3 | C52 | C53 | 119.6° | 120.0° |
| C52 | C3 | H2 | 109.2° | 109.5° |
| C52 | C3 | H3 | 109.2° | 109.5° |
| N1 | C4 | C5 | 115.6° | 120.0° |
| N1 | C4 | O4 | 122.6° | 120.0° |
| C4 | N1 | H4 | 119.1° | 120.0° |
| C5 | C4 | O4 | 121.7° | 120.0° |
| C4 | C5 | C6 | 111.1° | 109.5° |
| C4 | C5 | N2 | 108.0° | 109.5° |
| C4 | C5 | H5 | 108.8° | 109.4° |
| C6 | C5 | N2 | 111.4° | 109.5° |
| C5 | C6 | C7 | 109.9° | 109.5° |
| C5 | C6 | C8 | 111.7° | 109.5° |
| C6 | C5 | H5 | 108.3° | 109.4° |
| C5 | C6 | H6 | 109.0° | 109.5° |
| C5 | N2 | C9 | 120.4° | 120.0° |
| C5 | N2 | C10 | 116.8° | 120.1° |
| N2 | C5 | H5 | 109.2° | 109.5° |
| C7 | C6 | C8 | 108.1° | 109.4° |
| C7 | C6 | H6 | 109.1° | 109.5° |
| C6 | C7 | H8 | 109.5° | 109.5° |
| C6 | C7 | H9 | 109.5° | 109.5° |
| C6 | C7 | H7 | 109.5° | 109.4° |
| C8 | C6 | H6 | 109.1° | 109.4° |
| C6 | C8 | H12 | 109.5° | 109.5° |
| C6 | C8 | H10 | 109.5° | 109.5° |
| C6 | C8 | H11 | 109.5° | 109.5° |
| C9 | N2 | C10 | 122.7° | 120.0° |
| N2 | C9 | H14 | 109.5° | 109.4° |
| N2 | C9 | H15 | 109.5° | 109.5° |
| N2 | C9 | H13 | 109.5° | 109.5° |
| N2 | C10 | C11 | 115.6° | 120.0° |
| N2 | C10 | O3 | 122.3° | 120.0° |
| C11 | C10 | O3 | 122.1° | 120.0° |
| C10 | C11 | C12 | 110.1° | 111.0° |
| C10 | C11 | C22 | 111.9° | 111.0° |
| C10 | C11 | H16 | 110.0° | 110.9° |
| C12 | C11 | C22 | 105.1° | 101.6° |
| C11 | C12 | C13 | 107.2° | 102.9° |
| C12 | C11 | H16 | 109.8° | 111.0° |
| C11 | C12 | H17 | 110.1° | 110.8° |
| C11 | C12 | H18 | 110.1° | 110.7° |
| C11 | C22 | N3 | 102.3° | 104.9° |
| C22 | C11 | H16 | 109.8° | 111.1° |
| C11 | C22 | H36 | 111.2° | 110.4° |
| C11 | C22 | H35 | 111.2° | 110.4° |
| C12 | C13 | N3 | 102.8° | 107.3° |
| C13 | C12 | H17 | 110.0° | 110.7° |
| C13 | C12 | H18 | 110.0° | 110.7° |
| C12 | C13 | H19 | 111.1° | 109.9° |
| C12 | C13 | H20 | 111.1° | 109.8° |
| C13 | N3 | C14 | 124.9° | 125.6° |
| C13 | N3 | C22 | 115.1° | 108.7° |
| N3 | C13 | H19 | 111.1° | 109.9° |
| N3 | C13 | H20 | 111.1° | 109.9° |
| C14 | N3 | C22 | 120.1° | 125.7° |
| N3 | C14 | C15 | 120.9° | 120.0° |
| N3 | C14 | O2 | 120.8° | 120.0° |
| N3 | C22 | H36 | 111.2° | 110.3° |
| N3 | C22 | H35 | 111.3° | 110.4° |
| C15 | C14 | O2 | 118.3° | 120.0° |
| C14 | C15 | C16 | 128.6° | 120.0° |
| C14 | C15 | H21 | 115.7° | 120.0° |
| C15 | C16 | C17 | 118.3° | 120.0° |
| C16 | C15 | H21 | 115.7° | 120.0° |
| C15 | C16 | H22 | 120.9° | 120.0° |
| C16 | C17 | C18 | 110.9° | 109.5° |
| C16 | C17 | N4 | 107.6° | 109.5° |
| C16 | C17 | C21 | 108.6° | 109.5° |
| C17 | C16 | H22 | 120.8° | 120.0° |
| C18 | C17 | N4 | 109.1° | 109.4° |
| C18 | C17 | C21 | 111.1° | 109.4° |
| C17 | C18 | H25 | 109.5° | 109.4° |
| C17 | C18 | H23 | 109.5° | 109.5° |
| C17 | C18 | H24 | 109.5° | 109.5° |
| N4 | C17 | C21 | 109.5° | 109.5° |
| C17 | N4 | C19 | 112.6° | 111.0° |
| C17 | N4 | C20 | 108.8° | 111.0° |
| C17 | C21 | H32 | 109.5° | 109.4° |
| C17 | C21 | H34 | 109.5° | 109.5° |
| C17 | C21 | H33 | 109.5° | 109.5° |
| C19 | N4 | C20 | 107.2° | 111.0° |
| N4 | C19 | H27 | 109.5° | 109.5° |
| N4 | C19 | H26 | 109.5° | 109.5° |
| N4 | C19 | H28 | 109.4° | 109.4° |
| N4 | C20 | H29 | 109.5° | 109.4° |
| N4 | C20 | H31 | 109.5° | 109.5° |
| N4 | C20 | H30 | 109.4° | 109.5° |
| N6 | N5 | C56 | 118.0° | 119.0° |
| N5 | N6 | C23 | 110.6° | 110.4° |
| N5 | N6 | H37 | 109.2° | 111.0° |
| N5 | C56 | C55 | 108.2° | 108.9° |
| N5 | C56 | H75 | 109.8° | 109.6° |
| N5 | C56 | H76 | 109.8° | 109.7° |
| N6 | C23 | C24 | 109.8° | 108.9° |
| N6 | C23 | C54 | 111.2° | 109.7° |
| N6 | C23 | H38 | 109.7° | 109.3° |
| C23 | N6 | H37 | 109.2° | 111.0° |
| C24 | C23 | C54 | 107.5° | 110.3° |
| C23 | C24 | O5 | 116.3° | 119.2° |
| C23 | C24 | O7 | 124.3° | 120.4° |
| C24 | C23 | H38 | 109.5° | 109.1° |
| C23 | C54 | C55 | 109.1° | 111.6° |
| C54 | C23 | H38 | 109.1° | 109.5° |
| C23 | C54 | H71 | 109.6° | 109.0° |
| C23 | C54 | H72 | 109.6° | 109.0° |
| O5 | C24 | O7 | 119.4° | 120.4° |
| C24 | O5 | C25 | 118.5° | 117.7° |
| O5 | C25 | C26 | 106.9° | 109.6° |
| O5 | C25 | H39 | 110.1° | 109.5° |
| O5 | C25 | H40 | 110.1° | 109.5° |
| C25 | C26 | C27 | 108.6° | 109.4° |
| C25 | C26 | C28 | 109.9° | 109.5° |
| C25 | C26 | C29 | 110.0° | 109.5° |
| C26 | C25 | H39 | 110.1° | 109.4° |
| C26 | C25 | H40 | 110.1° | 109.5° |
| C27 | C26 | C28 | 109.2° | 109.5° |
| C27 | C26 | C29 | 106.8° | 109.5° |
| C26 | C27 | H41 | 109.5° | 109.5° |
| C26 | C27 | H42 | 109.5° | 109.4° |
| C26 | C27 | H43 | 109.5° | 109.5° |
| C28 | C26 | C29 | 112.2° | 109.5° |
| C26 | C28 | H44 | 109.5° | 109.5° |
| C26 | C28 | H46 | 109.5° | 109.4° |
| C26 | C28 | H45 | 109.5° | 109.5° |
| C26 | C29 | C30 | 119.6° | 109.9° |
| C26 | C29 | H47 | 106.9° | 109.4° |
| C26 | C29 | H48 | 106.9° | 109.4° |
| C29 | C30 | C31 | 126.3° | 126.4° |
| C29 | C30 | C45 | 129.2° | 126.7° |
| C30 | C29 | H47 | 106.9° | 109.4° |
| C30 | C29 | H48 | 106.9° | 109.4° |
| C31 | C30 | C45 | 104.4° | 106.9° |
| C30 | C31 | C32 | 125.4° | 125.2° |
| C30 | C31 | N8 | 107.1° | 109.6° |
| C30 | C45 | C42 | 108.2° | 106.2° |
| C30 | C45 | C46 | 131.3° | 134.0° |
| C32 | C31 | N8 | 127.5° | 125.2° |
| C31 | C32 | C33 | 123.7° | 120.6° |
| C31 | C32 | C39 | 117.3° | 120.5° |
| C31 | N8 | C40 | 125.7° | 125.1° |
| C31 | N8 | C42 | 110.8° | 109.9° |
| C33 | C32 | C39 | 119.0° | 118.9° |
| C32 | C33 | C34 | 123.3° | 119.7° |
| C32 | C33 | N7 | 119.7° | 120.6° |
| C32 | C39 | C38 | 119.8° | 118.3° |
| C32 | C39 | H58 | 120.1° | 120.9° |
| C34 | C33 | N7 | 116.9° | 119.7° |
| C33 | C34 | O6 | 107.3° | 109.4° |
| C33 | C34 | C36 | 111.3° | 109.5° |
| C33 | C34 | H49 | 109.9° | 109.4° |
| C33 | N7 | C37 | 121.8° | 121.8° |
| O6 | C34 | C36 | 108.1° | 109.5° |
| C34 | O6 | C35 | 111.9° | 114.0° |
| O6 | C34 | H49 | 110.8° | 109.5° |
| C36 | C34 | H49 | 109.4° | 109.5° |
| C34 | C36 | H55 | 109.5° | 109.5° |
| C34 | C36 | H53 | 109.5° | 109.5° |
| C34 | C36 | H54 | 109.5° | 109.5° |
| O6 | C35 | H52 | 109.5° | 109.5° |
| O6 | C35 | H51 | 109.5° | 109.5° |
| O6 | C35 | H50 | 109.5° | 109.5° |
| N7 | C37 | C38 | 120.4° | 121.1° |
| N7 | C37 | H56 | 119.8° | 119.4° |
| C37 | C38 | C39 | 119.2° | 119.3° |
| C38 | C37 | H56 | 119.8° | 119.5° |
| C37 | C38 | H57 | 120.4° | 120.4° |
| C39 | C38 | H57 | 120.4° | 120.3° |
| C38 | C39 | H58 | 120.1° | 120.8° |
| C40 | N8 | C42 | 123.3° | 125.1° |
| N8 | C40 | C41 | 104.5° | 109.5° |
| N8 | C40 | H60 | 110.7° | 109.5° |
| N8 | C40 | H59 | 110.7° | 109.5° |
| N8 | C42 | C43 | 130.8° | 133.2° |
| N8 | C42 | C45 | 109.5° | 107.3° |
| C41 | C40 | H60 | 110.7° | 109.5° |
| C41 | C40 | H59 | 110.7° | 109.4° |
| C40 | C41 | H61 | 109.5° | 109.5° |
| C40 | C41 | H62 | 109.5° | 109.5° |
| C40 | C41 | H63 | 109.5° | 109.5° |
| C43 | C42 | C45 | 119.7° | 119.5° |
| C42 | C43 | C44 | 120.3° | 120.3° |
| C42 | C43 | H64 | 119.9° | 119.8° |
| C42 | C45 | C46 | 120.5° | 119.8° |
| C43 | C44 | C47 | 120.3° | 120.6° |
| C44 | C43 | H64 | 119.9° | 119.8° |
| C43 | C44 | H65 | 119.9° | 119.7° |
| C44 | C47 | C46 | 119.8° | 120.1° |
| C44 | C47 | C48 | 118.6° | 119.7° |
| C47 | C44 | H65 | 119.9° | 119.6° |
| C45 | C46 | C47 | 119.5° | 119.5° |
| C45 | C46 | H66 | 120.3° | 120.3° |
| C46 | C47 | C48 | 121.5° | 120.1° |
| C47 | C46 | H66 | 120.3° | 120.2° |
| C47 | C48 | C49 | 119.9° | 120.1° |
| C47 | C48 | C53 | 120.8° | 120.2° |
| C49 | C48 | C53 | 119.3° | 119.7° |
| C48 | C49 | C50 | 120.8° | 119.7° |
| C48 | C49 | H67 | 119.6° | 120.1° |
| C48 | C53 | C52 | 120.6° | 120.0° |
| C48 | C53 | H70 | 119.7° | 120.0° |
| C49 | C50 | C51 | 119.6° | 120.4° |
| C50 | C49 | H67 | 119.6° | 120.1° |
| C49 | C50 | H68 | 120.2° | 119.8° |
| C50 | C51 | C52 | 120.3° | 120.0° |
| C51 | C50 | H68 | 120.2° | 119.8° |
| C50 | C51 | H69 | 119.9° | 120.0° |
| C51 | C52 | C53 | 119.4° | 120.1° |
| C52 | C51 | H69 | 119.9° | 120.0° |
| C52 | C53 | H70 | 119.7° | 120.0° |
| C54 | C55 | C56 | 109.6° | 111.1° |
| C55 | C54 | H71 | 109.6° | 109.1° |
| C55 | C54 | H72 | 109.6° | 109.0° |
| C54 | C55 | H73 | 109.4° | 109.2° |
| C54 | C55 | H74 | 109.4° | 109.2° |
| C56 | C55 | H73 | 109.4° | 109.1° |
| C56 | C55 | H74 | 109.4° | 109.2° |
| C55 | C56 | H75 | 109.8° | 109.6° |
| C55 | C56 | H76 | 109.8° | 109.6° |
| H17 | C12 | H18 | 109.5° | 110.8° |
| H19 | C13 | H20 | 109.4° | 110.0° |
| H25 | C18 | H23 | 109.5° | 109.4° |
| H25 | C18 | H24 | 109.5° | 109.5° |
| H23 | C18 | H24 | 109.5° | 109.5° |
| H27 | C19 | H26 | 109.4° | 109.5° |
| H27 | C19 | H28 | 109.5° | 109.4° |
| H26 | C19 | H28 | 109.5° | 109.5° |
| H29 | C20 | H31 | 109.5° | 109.5° |
| H29 | C20 | H30 | 109.5° | 109.5° |
| H31 | C20 | H30 | 109.5° | 109.5° |
| H32 | C21 | H34 | 109.5° | 109.5° |
| H32 | C21 | H33 | 109.5° | 109.5° |
| H34 | C21 | H33 | 109.5° | 109.5° |
| H36 | C22 | H35 | 109.5° | 110.3° |
| H39 | C25 | H40 | 109.5° | 109.4° |
| H41 | C27 | H42 | 109.5° | 109.4° |
| H41 | C27 | H43 | 109.5° | 109.5° |
| H42 | C27 | H43 | 109.4° | 109.5° |
| H44 | C28 | H46 | 109.5° | 109.5° |
| H44 | C28 | H45 | 109.4° | 109.4° |
| H46 | C28 | H45 | 109.5° | 109.5° |
| H47 | C29 | H48 | 109.5° | 109.3° |
| H2 | C3 | H3 | 109.5° | 109.5° |
| H52 | C35 | H51 | 109.4° | 109.4° |
| H52 | C35 | H50 | 109.5° | 109.5° |
| H51 | C35 | H50 | 109.5° | 109.5° |
| H55 | C36 | H53 | 109.5° | 109.5° |
| H55 | C36 | H54 | 109.4° | 109.4° |
| H53 | C36 | H54 | 109.5° | 109.5° |
| H60 | C40 | H59 | 109.5° | 109.5° |
| H61 | C41 | H62 | 109.5° | 109.5° |
| H61 | C41 | H63 | 109.5° | 109.5° |
| H62 | C41 | H63 | 109.5° | 109.5° |
| H71 | C54 | H72 | 109.5° | 109.0° |
| H73 | C55 | H74 | 109.5° | 109.1° |
| H75 | C56 | H76 | 109.5° | 109.5° |
| H8 | C7 | H9 | 109.4° | 109.5° |
| H8 | C7 | H7 | 109.4° | 109.5° |
| H9 | C7 | H7 | 109.5° | 109.4° |
| H12 | C8 | H10 | 109.4° | 109.5° |
| H12 | C8 | H11 | 109.4° | 109.5° |
| H10 | C8 | H11 | 109.5° | 109.4° |
| H14 | C9 | H15 | 109.5° | 109.5° |
| H14 | C9 | H13 | 109.4° | 109.4° |
| H15 | C9 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | N5 | 179.0° | 179.8° |
| O1 | C1 | C2 | C3 | 96.9° | 6.6° |
| O1 | C1 | C2 | N1 | 24.3° | 126.7° |
| O1 | C1 | N5 | N6 | 179.6° | 178.5° |
| O1 | C1 | N5 | C56 | 1.2° | 1.2° |
| O1 | C1 | C2 | H1 | 145.1° | 113.6° |
| C1 | C2 | C3 | N1 | 123.2° | 120.1° |
| C1 | C2 | C3 | H1 | 118.2° | 120.2° |
| C1 | C2 | N1 | H1 | 120.3° | 119.8° |
| C1 | C2 | C3 | C52 | 144.6° | 159.9° |
| C1 | C2 | N1 | C4 | 112.4° | 54.6° |
| C2 | C1 | N5 | N6 | 0.6° | 1.7° |
| C2 | C1 | N5 | C56 | 177.7° | 178.6° |
| C1 | C2 | C3 | H2 | 95.2° | 80.1° |
| C1 | C2 | C3 | H3 | 24.4° | 39.9° |
| C1 | C2 | N1 | H4 | 67.6° | 125.5° |
| N5 | C1 | C2 | C3 | 84.1° | 173.6° |
| N5 | C1 | C2 | N1 | 154.7° | 53.5° |
| C1 | N5 | N6 | C56 | 178.4° | 179.7° |
| C1 | N5 | N6 | C23 | 123.1° | 148.0° |
| C1 | N5 | C56 | C55 | 123.9° | 151.4° |
| N5 | C1 | C2 | H1 | 33.9° | 66.2° |
| C1 | N5 | C56 | H75 | 4.1° | 31.5° |
| C1 | N5 | C56 | H76 | 116.3° | 88.8° |
| C1 | N5 | N6 | H37 | 116.8° | 88.4° |
| C3 | C2 | N1 | H1 | 117.9° | 119.7° |
| C2 | C3 | C52 | H2 | 120.2° | 120.0° |
| C2 | C3 | C52 | H3 | 120.2° | 120.0° |
| C3 | C2 | N1 | C4 | 125.8° | 65.9° |
| C2 | C3 | C52 | C51 | 59.4° | 172.0° |
| C2 | C3 | C52 | C53 | 121.1° | 8.1° |
| C2 | C3 | H2 | H3 | 119.4° | 120.0° |
| C3 | C2 | N1 | H4 | 54.2° | 114.1° |
| N1 | C2 | C3 | C52 | 92.2° | 80.0° |
| C2 | N1 | C4 | H4 | 180.0° | 180.0° |
| C2 | N1 | C4 | C5 | 170.9° | 176.5° |
| C2 | N1 | C4 | O4 | 7.2° | 3.4° |
| N1 | C2 | C3 | H2 | 28.0° | 40.0° |
| N1 | C2 | C3 | H3 | 147.6° | 160.0° |
| C3 | C52 | C53 | C48 | 179.8° | 179.8° |
| C3 | C52 | C51 | C50 | 179.7° | 179.8° |
| C3 | C52 | C51 | C53 | 179.5° | 179.9° |
| C52 | C3 | C2 | H1 | 26.4° | 39.7° |
| C52 | C3 | H2 | H3 | 119.4° | 120.1° |
| C3 | C52 | C51 | H69 | 0.3° | 0.2° |
| C3 | C52 | C53 | H70 | 0.2° | 0.2° |
| N1 | C4 | C5 | O4 | 178.1° | 180.0° |
| N1 | C4 | C5 | C6 | 126.3° | 89.9° |
| N1 | C4 | C5 | N2 | 111.2° | 150.0° |
| C4 | N1 | C2 | H1 | 7.9° | 174.4° |
| N1 | C4 | C5 | H5 | 7.2° | 30.0° |
| C4 | C5 | C6 | N2 | 120.5° | 120.1° |
| C4 | C5 | C6 | H5 | 119.4° | 120.0° |
| C4 | C5 | N2 | H5 | 118.2° | 120.0° |
| C4 | C5 | C6 | C7 | 59.8° | 62.9° |
| C4 | C5 | C6 | C8 | 179.7° | 177.2° |
| C4 | C5 | N2 | C9 | 77.2° | 65.5° |
| C4 | C5 | N2 | C10 | 99.7° | 114.5° |
| C4 | C5 | C6 | H6 | 59.7° | 57.2° |
| C5 | C4 | N1 | H4 | 9.1° | 3.4° |
| O4 | C4 | C5 | C6 | 55.6° | 90.1° |
| O4 | C4 | C5 | N2 | 66.9° | 30.0° |
| O4 | C4 | C5 | H5 | 174.7° | 150.0° |
| O4 | C4 | N1 | H4 | 172.8° | 176.6° |
| C6 | C5 | N2 | H5 | 119.5° | 120.0° |
| C5 | C6 | C7 | C8 | 122.1° | 120.0° |
| C5 | C6 | C7 | H6 | 119.4° | 120.1° |
| C5 | C6 | C8 | H6 | 120.5° | 120.0° |
| C6 | C5 | N2 | C9 | 45.1° | 54.5° |
| C6 | C5 | N2 | C10 | 138.0° | 125.4° |
| C5 | C6 | C7 | H8 | 180.0° | 54.9° |
| C5 | C6 | C7 | H9 | 60.0° | 175.0° |
| C5 | C6 | C7 | H7 | 60.0° | 65.1° |
| C5 | C6 | C8 | H12 | 180.0° | 60.0° |
| C5 | C6 | C8 | H10 | 60.0° | 180.0° |
| C5 | C6 | C8 | H11 | 60.0° | 60.0° |
| N2 | C5 | C6 | C7 | 179.7° | 177.1° |
| N2 | C5 | C6 | C8 | 59.8° | 57.1° |
| C5 | N2 | C9 | C10 | 176.7° | 180.0° |
| C5 | N2 | C10 | C11 | 179.2° | 174.8° |
| C5 | N2 | C10 | O3 | 1.3° | 5.2° |
| N2 | C5 | C6 | H6 | 60.9° | 62.9° |
| C5 | N2 | C9 | H14 | 180.0° | 86.9° |
| C5 | N2 | C9 | H15 | 60.0° | 153.1° |
| C5 | N2 | C9 | H13 | 60.0° | 33.0° |
| C7 | C6 | C8 | H6 | 118.5° | 120.0° |
| C7 | C6 | C5 | H5 | 59.6° | 57.1° |
| C6 | C7 | H8 | H9 | 120.0° | 120.1° |
| C6 | C7 | H8 | H7 | 120.0° | 120.0° |
| C6 | C7 | H9 | H7 | 120.0° | 120.0° |
| C7 | C6 | C8 | H12 | 59.0° | 180.0° |
| C7 | C6 | C8 | H10 | 61.0° | 60.0° |
| C7 | C6 | C8 | H11 | 179.0° | 60.0° |
| C8 | C6 | C5 | H5 | 60.3° | 62.9° |
| C8 | C6 | C7 | H8 | 57.9° | 65.1° |
| C8 | C6 | C7 | H9 | 177.9° | 55.0° |
| C8 | C6 | C7 | H7 | 62.1° | 174.9° |
| C6 | C8 | H12 | H10 | 120.0° | 120.0° |
| C6 | C8 | H12 | H11 | 120.0° | 120.0° |
| C6 | C8 | H10 | H11 | 120.0° | 120.0° |
| C9 | N2 | C10 | C11 | 4.0° | 5.1° |
| C9 | N2 | C10 | O3 | 175.5° | 174.8° |
| C9 | N2 | C5 | H5 | 164.6° | 174.5° |
| N2 | C9 | H14 | H15 | 120.0° | 120.0° |
| N2 | C9 | H14 | H13 | 120.0° | 119.9° |
| N2 | C9 | H15 | H13 | 120.0° | 120.0° |
| N2 | C10 | C11 | O3 | 179.4° | 179.9° |
| N2 | C10 | C11 | C12 | 92.3° | 156.1° |
| N2 | C10 | C11 | C22 | 151.2° | 91.8° |
| N2 | C10 | C11 | H16 | 28.8° | 32.2° |
| C10 | N2 | C5 | H5 | 18.5° | 5.4° |
| C10 | N2 | C9 | H14 | 3.3° | 93.1° |
| C10 | N2 | C9 | H15 | 116.7° | 27.0° |
| C10 | N2 | C9 | H13 | 123.3° | 147.0° |
| C10 | C11 | C12 | C22 | 120.7° | 118.1° |
| C10 | C11 | C12 | H16 | 121.2° | 123.7° |
| C10 | C11 | C22 | H16 | 122.5° | 123.9° |
| C10 | C11 | C12 | C13 | 94.9° | 153.6° |
| C10 | C11 | C22 | N3 | 92.7° | 155.1° |
| C10 | C11 | C12 | H17 | 145.5° | 88.0° |
| C10 | C11 | C12 | H18 | 24.8° | 35.3° |
| C10 | C11 | C22 | H36 | 26.1° | 36.2° |
| C10 | C11 | C22 | H35 | 148.5° | 86.0° |
| O3 | C10 | C11 | C12 | 88.2° | 24.0° |
| O3 | C10 | C11 | C22 | 28.3° | 88.2° |
| O3 | C10 | C11 | H16 | 150.7° | 147.8° |
| C12 | C11 | C22 | H16 | 118.1° | 118.1° |
| C11 | C12 | C13 | H17 | 119.7° | 118.4° |
| C11 | C12 | C13 | H18 | 119.7° | 118.3° |
| C11 | C12 | C13 | N3 | 13.7° | 22.2° |
| C12 | C11 | C22 | N3 | 26.8° | 37.0° |
| C11 | C12 | H17 | H18 | 121.1° | 123.2° |
| C11 | C12 | C13 | H19 | 132.7° | 97.2° |
| C11 | C12 | C13 | H20 | 105.2° | 141.6° |
| C12 | C11 | C22 | H36 | 145.6° | 81.8° |
| C12 | C11 | C22 | H35 | 92.1° | 156.0° |
| C22 | C11 | C12 | C13 | 25.8° | 35.5° |
| C11 | C22 | N3 | C13 | 19.8° | 24.1° |
| C11 | C22 | N3 | C14 | 160.4° | 155.9° |
| C11 | C22 | N3 | H36 | 118.8° | 118.9° |
| C11 | C22 | N3 | H35 | 118.8° | 118.9° |
| C22 | C11 | C12 | H17 | 93.8° | 153.9° |
| C22 | C11 | C12 | H18 | 145.4° | 82.8° |
| C11 | C22 | H36 | H35 | 123.3° | 122.3° |
| C12 | C13 | N3 | H19 | 118.9° | 119.4° |
| C12 | C13 | N3 | H20 | 118.9° | 119.4° |
| C12 | C13 | N3 | C14 | 176.1° | 179.0° |
| C12 | C13 | N3 | C22 | 4.1° | 1.0° |
| C13 | C12 | C11 | H16 | 143.9° | 82.7° |
| C13 | C12 | H17 | H18 | 121.0° | 123.2° |
| C12 | C13 | H19 | H20 | 123.1° | 121.1° |
| C13 | N3 | C14 | C22 | 179.8° | 180.0° |
| C13 | N3 | C14 | C15 | 7.0° | 5.0° |
| C13 | N3 | C14 | O2 | 174.5° | 175.0° |
| N3 | C13 | C12 | H17 | 105.9° | 140.6° |
| N3 | C13 | C12 | H18 | 133.4° | 96.1° |
| N3 | C13 | H19 | H20 | 123.1° | 121.1° |
| C13 | N3 | C22 | H36 | 138.6° | 94.8° |
| C13 | N3 | C22 | H35 | 99.1° | 143.0° |
| N3 | C14 | C15 | O2 | 178.5° | 180.0° |
| N3 | C14 | C15 | C16 | 117.1° | 174.8° |
| C14 | N3 | C13 | H19 | 64.9° | 59.5° |
| C14 | N3 | C13 | H20 | 57.2° | 61.7° |
| N3 | C14 | C15 | H21 | 62.9° | 5.2° |
| C14 | N3 | C22 | H36 | 41.6° | 85.2° |
| C14 | N3 | C22 | H35 | 80.7° | 37.0° |
| C22 | N3 | C14 | C15 | 173.2° | 175.0° |
| C22 | N3 | C14 | O2 | 5.2° | 5.0° |
| N3 | C22 | C11 | H16 | 144.8° | 81.1° |
| C22 | N3 | C13 | H19 | 114.9° | 120.4° |
| C22 | N3 | C13 | H20 | 123.0° | 118.3° |
| N3 | C22 | H36 | H35 | 123.3° | 122.3° |
| C14 | C15 | C16 | H21 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 178.7° | 174.3° |
| C14 | C15 | C16 | H22 | 1.3° | 5.7° |
| O2 | C14 | C15 | C16 | 64.4° | 5.2° |
| O2 | C14 | C15 | H21 | 115.6° | 174.8° |
| C15 | C16 | C17 | H22 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 3.0° | 127.3° |
| C15 | C16 | C17 | N4 | 122.2° | 7.4° |
| C15 | C16 | C17 | C21 | 119.4° | 112.7° |
| C16 | C17 | C18 | N4 | 118.3° | 120.0° |
| C16 | C17 | C18 | C21 | 120.8° | 120.0° |
| C16 | C17 | N4 | C21 | 117.8° | 120.0° |
| C16 | C17 | N4 | C19 | 57.2° | 66.5° |
| C16 | C17 | N4 | C20 | 175.9° | 169.5° |
| C17 | C16 | C15 | H21 | 1.3° | 5.7° |
| C16 | C17 | C18 | H25 | 180.0° | 60.0° |
| C16 | C17 | C18 | H23 | 60.0° | 180.0° |
| C16 | C17 | C18 | H24 | 60.0° | 60.0° |
| C16 | C17 | C21 | H32 | 180.0° | 60.0° |
| C16 | C17 | C21 | H34 | 60.0° | 180.0° |
| C16 | C17 | C21 | H33 | 60.0° | 59.9° |
| C18 | C17 | N4 | C21 | 121.8° | 120.0° |
| C18 | C17 | N4 | C19 | 63.2° | 53.5° |
| C18 | C17 | N4 | C20 | 55.5° | 70.4° |
| C18 | C17 | C16 | H22 | 177.0° | 52.6° |
| C17 | C18 | H25 | H23 | 120.0° | 120.0° |
| C17 | C18 | H25 | H24 | 120.0° | 120.0° |
| C17 | C18 | H23 | H24 | 120.0° | 120.0° |
| C18 | C17 | C21 | H32 | 57.8° | 180.0° |
| C18 | C17 | C21 | H34 | 177.8° | 60.0° |
| C18 | C17 | C21 | H33 | 62.2° | 60.1° |
| C17 | N4 | C19 | C20 | 119.6° | 124.0° |
| N4 | C17 | C16 | H22 | 57.8° | 172.6° |
| N4 | C17 | C18 | H25 | 61.7° | 180.0° |
| N4 | C17 | C18 | H23 | 178.3° | 60.0° |
| N4 | C17 | C18 | H24 | 58.3° | 60.0° |
| C17 | N4 | C19 | H27 | 180.0° | 66.3° |
| C17 | N4 | C19 | H26 | 60.0° | 173.6° |
| C17 | N4 | C19 | H28 | 60.0° | 53.6° |
| C17 | N4 | C20 | H29 | 180.0° | 59.9° |
| C17 | N4 | C20 | H31 | 60.0° | 180.0° |
| C17 | N4 | C20 | H30 | 60.0° | 60.0° |
| N4 | C17 | C21 | H32 | 62.8° | 60.0° |
| N4 | C17 | C21 | H34 | 57.2° | 60.0° |
| N4 | C17 | C21 | H33 | 177.2° | 180.0° |
| C21 | C17 | N4 | C19 | 175.0° | 173.4° |
| C21 | C17 | N4 | C20 | 66.3° | 49.5° |
| C21 | C17 | C16 | H22 | 60.7° | 67.4° |
| C21 | C17 | C18 | H25 | 59.1° | 60.0° |
| C21 | C17 | C18 | H23 | 60.9° | 60.0° |
| C21 | C17 | C18 | H24 | 179.2° | 180.0° |
| C17 | C21 | H32 | H34 | 120.0° | 120.0° |
| C17 | C21 | H32 | H33 | 120.0° | 120.0° |
| C17 | C21 | H34 | H33 | 120.0° | 120.0° |
| N4 | C19 | H27 | H26 | 120.0° | 120.1° |
| N4 | C19 | H27 | H28 | 120.0° | 120.0° |
| N4 | C19 | H26 | H28 | 120.0° | 120.0° |
| C19 | N4 | C20 | H29 | 58.0° | 176.1° |
| C19 | N4 | C20 | H31 | 178.0° | 56.1° |
| C19 | N4 | C20 | H30 | 62.0° | 63.9° |
| C20 | N4 | C19 | H27 | 60.4° | 57.6° |
| C20 | N4 | C19 | H26 | 59.6° | 62.4° |
| C20 | N4 | C19 | H28 | 179.6° | 177.6° |
| N4 | C20 | H29 | H31 | 120.0° | 120.0° |
| N4 | C20 | H29 | H30 | 120.0° | 120.0° |
| N4 | C20 | H31 | H30 | 120.0° | 120.0° |
| N5 | N6 | C23 | H37 | 120.2° | 123.5° |
| N5 | N6 | C23 | C24 | 174.1° | 172.9° |
| N5 | N6 | C23 | C54 | 55.3° | 66.2° |
| N6 | N5 | C56 | C55 | 57.8° | 28.3° |
| N5 | N6 | C23 | H38 | 65.5° | 53.8° |
| N6 | N5 | C56 | H75 | 177.5° | 148.2° |
| N6 | N5 | C56 | H76 | 62.1° | 91.6° |
| C56 | N5 | N6 | C23 | 58.5° | 32.3° |
| N5 | C56 | C55 | C54 | 53.3° | 56.6° |
| N5 | C56 | C55 | H75 | 119.8° | 119.9° |
| N5 | C56 | C55 | H76 | 119.8° | 120.0° |
| N5 | C56 | C55 | H73 | 173.3° | 63.8° |
| N5 | C56 | C55 | H74 | 66.7° | 177.0° |
| N5 | C56 | H75 | H76 | 120.6° | 120.3° |
| C56 | N5 | N6 | H37 | 61.7° | 91.2° |
| N6 | C23 | C24 | C54 | 121.1° | 120.5° |
| N6 | C23 | C24 | H38 | 120.5° | 119.2° |
| N6 | C23 | C54 | H38 | 121.2° | 119.9° |
| N6 | C23 | C24 | O5 | 174.2° | 36.1° |
| N6 | C23 | C24 | O7 | 6.1° | 144.0° |
| N6 | C23 | C54 | C55 | 55.1° | 35.1° |
| N6 | C23 | C54 | H71 | 64.9° | 85.5° |
| N6 | C23 | C54 | H72 | 175.0° | 155.6° |
| C24 | C23 | C54 | H38 | 118.6° | 120.1° |
| C23 | C24 | O5 | O7 | 179.7° | 180.0° |
| C23 | C24 | O5 | C25 | 169.6° | 177.5° |
| C24 | C23 | C54 | C55 | 175.3° | 155.1° |
| C24 | C23 | C54 | H71 | 55.3° | 34.6° |
| C24 | C23 | C54 | H72 | 64.8° | 84.4° |
| C24 | C23 | N6 | H37 | 53.9° | 63.5° |
| C54 | C23 | C24 | O5 | 64.7° | 156.6° |
| C54 | C23 | C24 | O7 | 115.0° | 23.5° |
| C23 | C54 | C55 | H71 | 120.0° | 120.5° |
| C23 | C54 | C55 | H72 | 120.0° | 120.5° |
| C23 | C54 | C55 | C56 | 54.7° | 23.9° |
| C23 | C54 | H71 | H72 | 120.2° | 118.9° |
| C23 | C54 | C55 | H73 | 174.8° | 96.5° |
| C23 | C54 | C55 | H74 | 65.3° | 144.3° |
| C54 | C23 | N6 | H37 | 64.9° | 57.3° |
| C24 | O5 | C25 | C26 | 174.2° | 155.6° |
| O5 | C24 | C23 | H38 | 53.7° | 83.1° |
| C24 | O5 | C25 | H39 | 54.6° | 84.4° |
| C24 | O5 | C25 | H40 | 66.2° | 35.5° |
| O7 | C24 | O5 | C25 | 10.2° | 2.4° |
| O7 | C24 | C23 | H38 | 126.6° | 96.9° |
| O5 | C25 | C26 | H39 | 119.6° | 120.0° |
| O5 | C25 | C26 | H40 | 119.6° | 120.1° |
| O5 | C25 | C26 | C27 | 51.8° | 15.4° |
| O5 | C25 | C26 | C28 | 171.2° | 135.4° |
| O5 | C25 | C26 | C29 | 64.8° | 104.6° |
| O5 | C25 | H39 | H40 | 121.1° | 120.0° |
| C25 | C26 | C27 | C28 | 119.9° | 120.0° |
| C25 | C26 | C27 | C29 | 118.6° | 120.0° |
| C25 | C26 | C28 | C29 | 122.7° | 120.0° |
| C25 | C26 | C29 | C30 | 63.9° | 167.4° |
| C26 | C25 | H39 | H40 | 121.2° | 119.9° |
| C25 | C26 | C27 | H41 | 180.0° | 60.0° |
| C25 | C26 | C27 | H42 | 60.0° | 180.0° |
| C25 | C26 | C27 | H43 | 60.0° | 60.0° |
| C25 | C26 | C28 | H44 | 180.0° | 67.0° |
| C25 | C26 | C28 | H46 | 60.0° | 173.0° |
| C25 | C26 | C28 | H45 | 60.0° | 52.9° |
| C25 | C26 | C29 | H47 | 57.6° | 72.5° |
| C25 | C26 | C29 | H48 | 174.7° | 47.3° |
| C27 | C26 | C28 | C29 | 118.2° | 120.1° |
| C27 | C26 | C29 | C30 | 178.4° | 47.4° |
| C27 | C26 | C25 | H39 | 67.8° | 135.4° |
| C27 | C26 | C25 | H40 | 171.3° | 104.7° |
| C26 | C27 | H41 | H42 | 120.0° | 119.9° |
| C26 | C27 | H41 | H43 | 120.0° | 120.1° |
| C26 | C27 | H42 | H43 | 120.0° | 120.0° |
| C27 | C26 | C28 | H44 | 61.0° | 173.0° |
| C27 | C26 | C28 | H46 | 59.1° | 53.0° |
| C27 | C26 | C28 | H45 | 179.0° | 67.1° |
| C27 | C26 | C29 | H47 | 60.1° | 167.5° |
| C27 | C26 | C29 | H48 | 57.0° | 72.7° |
| C28 | C26 | C29 | C30 | 58.8° | 72.7° |
| C28 | C26 | C25 | H39 | 51.6° | 104.6° |
| C28 | C26 | C25 | H40 | 69.2° | 15.3° |
| C28 | C26 | C27 | H41 | 60.1° | 60.0° |
| C28 | C26 | C27 | H42 | 179.9° | 60.0° |
| C28 | C26 | C27 | H43 | 59.9° | 180.0° |
| C26 | C28 | H44 | H46 | 120.0° | 120.0° |
| C26 | C28 | H44 | H45 | 120.0° | 120.0° |
| C26 | C28 | H46 | H45 | 120.0° | 120.0° |
| C28 | C26 | C29 | H47 | 179.8° | 47.4° |
| C28 | C26 | C29 | H48 | 62.6° | 167.2° |
| C26 | C29 | C30 | H47 | 121.4° | 120.2° |
| C26 | C29 | C30 | H48 | 121.4° | 120.1° |
| C26 | C29 | C30 | C31 | 94.3° | 96.2° |
| C26 | C29 | C30 | C45 | 89.2° | 83.9° |
| C29 | C26 | C25 | H39 | 175.6° | 15.4° |
| C29 | C26 | C25 | H40 | 54.8° | 135.3° |
| C29 | C26 | C27 | H41 | 61.4° | 180.0° |
| C29 | C26 | C27 | H42 | 58.6° | 60.1° |
| C29 | C26 | C27 | H43 | 178.6° | 60.0° |
| C29 | C26 | C28 | H44 | 57.3° | 52.9° |
| C29 | C26 | C28 | H46 | 177.3° | 67.1° |
| C29 | C26 | C28 | H45 | 62.7° | 172.9° |
| C26 | C29 | H47 | H48 | 115.4° | 119.8° |
| C29 | C30 | C31 | C45 | 177.2° | 179.9° |
| C29 | C30 | C31 | C32 | 1.5° | 0.9° |
| C29 | C30 | C31 | N8 | 178.4° | 179.0° |
| C29 | C30 | C45 | C42 | 177.8° | 177.7° |
| C29 | C30 | C45 | C46 | 3.1° | 2.6° |
| C30 | C29 | H47 | H48 | 115.4° | 119.7° |
| C30 | C31 | C32 | N8 | 179.9° | 180.0° |
| C30 | C31 | C32 | C33 | 110.8° | 87.1° |
| C30 | C31 | C32 | C39 | 68.7° | 93.2° |
| C30 | C31 | N8 | C40 | 177.5° | 179.2° |
| C30 | C31 | N8 | C42 | 1.3° | 0.8° |
| C31 | C30 | C45 | C42 | 0.8° | 2.2° |
| C31 | C30 | C45 | C46 | 179.8° | 177.5° |
| C31 | C30 | C29 | H47 | 144.2° | 24.0° |
| C31 | C30 | C29 | H48 | 27.1° | 143.7° |
| C45 | C30 | C31 | C32 | 178.7° | 179.1° |
| C45 | C30 | C31 | N8 | 1.2° | 0.9° |
| C30 | C45 | C42 | N8 | 0.0° | 2.7° |
| C30 | C45 | C42 | C43 | 179.2° | 178.1° |
| C30 | C45 | C42 | C46 | 179.2° | 179.7° |
| C30 | C45 | C46 | C47 | 179.1° | 178.8° |
| C45 | C30 | C29 | H47 | 32.2° | 155.9° |
| C45 | C30 | C29 | H48 | 149.4° | 36.2° |
| C30 | C45 | C46 | H66 | 0.9° | 1.2° |
| C31 | C32 | C33 | C39 | 179.4° | 179.7° |
| C31 | C32 | C33 | C34 | 0.8° | 0.0° |
| C31 | C32 | C33 | N7 | 179.8° | 180.0° |
| C31 | C32 | C39 | C38 | 179.5° | 180.0° |
| C32 | C31 | N8 | C40 | 2.4° | 0.8° |
| C32 | C31 | N8 | C42 | 178.6° | 179.2° |
| C31 | C32 | C39 | H58 | 0.5° | 0.0° |
| N8 | C31 | C32 | C33 | 69.4° | 92.8° |
| N8 | C31 | C32 | C39 | 111.2° | 86.9° |
| C31 | N8 | C40 | C42 | 175.7° | 180.0° |
| C31 | N8 | C40 | C41 | 88.1° | 90.0° |
| C31 | N8 | C42 | C43 | 179.9° | 178.7° |
| C31 | N8 | C42 | C45 | 0.8° | 2.2° |
| C31 | N8 | C40 | H60 | 31.2° | 29.9° |
| C31 | N8 | C40 | H59 | 152.8° | 150.0° |
| C32 | C33 | C34 | N7 | 179.4° | 180.0° |
| C32 | C33 | C34 | O6 | 110.9° | 131.9° |
| C32 | C33 | C34 | C36 | 131.0° | 108.1° |
| C32 | C33 | N7 | C37 | 0.6° | 0.1° |
| C33 | C32 | C39 | C38 | 0.0° | 0.3° |
| C32 | C33 | C34 | H49 | 9.7° | 11.9° |
| C33 | C32 | C39 | H58 | 180.0° | 179.7° |
| C39 | C32 | C33 | C34 | 179.8° | 179.7° |
| C39 | C32 | C33 | N7 | 0.4° | 0.3° |
| C32 | C39 | C38 | C37 | 0.1° | 0.0° |
| C32 | C39 | C38 | H58 | 180.0° | 180.0° |
| C32 | C39 | C38 | H57 | 179.9° | 179.9° |
| C33 | C34 | O6 | C36 | 120.1° | 120.0° |
| C33 | C34 | O6 | H49 | 120.0° | 119.9° |
| C33 | C34 | C36 | H49 | 121.6° | 120.0° |
| C33 | C34 | O6 | C35 | 152.8° | 150.0° |
| C34 | C33 | N7 | C37 | 180.0° | 179.9° |
| C33 | C34 | C36 | H55 | 180.0° | 65.4° |
| C33 | C34 | C36 | H53 | 60.0° | 174.5° |
| C33 | C34 | C36 | H54 | 60.0° | 54.5° |
| N7 | C33 | C34 | O6 | 68.5° | 48.1° |
| N7 | C33 | C34 | C36 | 49.6° | 71.9° |
| C33 | N7 | C37 | C38 | 0.4° | 0.4° |
| N7 | C33 | C34 | H49 | 170.9° | 168.1° |
| C33 | N7 | C37 | H56 | 179.6° | 180.0° |
| O6 | C34 | C36 | H49 | 120.7° | 120.1° |
| C34 | O6 | C35 | H52 | 180.0° | 179.9° |
| C34 | O6 | C35 | H51 | 60.0° | 60.0° |
| C34 | O6 | C35 | H50 | 60.0° | 60.0° |
| O6 | C34 | C36 | H55 | 62.4° | 174.6° |
| O6 | C34 | C36 | H53 | 57.7° | 54.5° |
| O6 | C34 | C36 | H54 | 177.7° | 65.5° |
| C36 | C34 | O6 | C35 | 87.1° | 90.0° |
| C34 | C36 | H55 | H53 | 120.0° | 120.1° |
| C34 | C36 | H55 | H54 | 120.0° | 120.0° |
| C34 | C36 | H53 | H54 | 120.0° | 120.0° |
| C35 | O6 | C34 | H49 | 32.8° | 30.1° |
| O6 | C35 | H52 | H51 | 120.0° | 120.0° |
| O6 | C35 | H52 | H50 | 120.0° | 120.0° |
| O6 | C35 | H51 | H50 | 120.0° | 120.0° |
| N7 | C37 | C38 | H56 | 180.0° | 179.7° |
| N7 | C37 | C38 | C39 | 0.1° | 0.3° |
| N7 | C37 | C38 | H57 | 179.9° | 179.7° |
| C37 | C38 | C39 | H57 | 180.0° | 179.9° |
| C37 | C38 | C39 | H58 | 179.9° | 180.0° |
| C39 | C38 | C37 | H56 | 179.9° | 180.0° |
| N8 | C40 | C41 | H60 | 119.2° | 120.0° |
| N8 | C40 | C41 | H59 | 119.2° | 120.0° |
| C40 | N8 | C42 | C43 | 3.7° | 1.4° |
| C40 | N8 | C42 | C45 | 177.1° | 177.8° |
| N8 | C40 | H60 | H59 | 122.3° | 120.1° |
| N8 | C40 | C41 | H61 | 180.0° | 180.0° |
| N8 | C40 | C41 | H62 | 60.0° | 60.0° |
| N8 | C40 | C41 | H63 | 60.0° | 60.0° |
| C42 | N8 | C40 | C41 | 87.7° | 90.0° |
| N8 | C42 | C43 | C45 | 179.1° | 179.1° |
| N8 | C42 | C43 | C44 | 179.0° | 178.0° |
| N8 | C42 | C45 | C46 | 179.2° | 177.1° |
| C42 | N8 | C40 | H60 | 153.1° | 150.0° |
| C42 | N8 | C40 | H59 | 31.5° | 30.0° |
| N8 | C42 | C43 | H64 | 1.0° | 2.1° |
| C41 | C40 | H60 | H59 | 122.3° | 119.9° |
| C40 | C41 | H61 | H62 | 120.0° | 120.0° |
| C40 | C41 | H61 | H63 | 120.0° | 120.0° |
| C40 | C41 | H62 | H63 | 120.0° | 120.0° |
| C42 | C43 | C44 | H64 | 180.0° | 179.9° |
| C42 | C43 | C44 | C47 | 0.3° | 0.7° |
| C43 | C42 | C45 | C46 | 0.0° | 2.2° |
| C42 | C43 | C44 | H65 | 179.7° | 179.5° |
| C45 | C42 | C43 | C44 | 0.1° | 1.1° |
| C42 | C45 | C46 | C47 | 0.1° | 1.6° |
| C45 | C42 | C43 | H64 | 179.9° | 178.9° |
| C42 | C45 | C46 | H66 | 179.9° | 178.4° |
| C43 | C44 | C47 | H65 | 180.0° | 179.8° |
| C43 | C44 | C47 | C46 | 0.3° | 1.3° |
| C43 | C44 | C47 | C48 | 180.0° | 178.5° |
| C44 | C47 | C46 | C45 | 0.3° | 0.1° |
| C44 | C47 | C46 | C48 | 179.6° | 179.8° |
| C44 | C47 | C48 | C49 | 20.2° | 6.5° |
| C44 | C47 | C48 | C53 | 159.5° | 172.9° |
| C47 | C44 | C43 | H64 | 179.8° | 179.4° |
| C44 | C47 | C46 | H66 | 179.7° | 179.8° |
| C45 | C46 | C47 | H66 | 180.0° | 180.0° |
| C45 | C46 | C47 | C48 | 179.9° | 179.6° |
| C46 | C47 | C48 | C49 | 159.4° | 173.7° |
| C46 | C47 | C48 | C53 | 20.9° | 6.9° |
| C46 | C47 | C44 | H65 | 179.7° | 178.9° |
| C47 | C48 | C49 | C53 | 179.8° | 179.4° |
| C47 | C48 | C49 | C50 | 179.9° | 179.9° |
| C47 | C48 | C53 | C52 | 180.0° | 179.5° |
| C48 | C47 | C44 | H65 | 0.0° | 1.4° |
| C48 | C47 | C46 | H66 | 0.1° | 0.4° |
| C47 | C48 | C49 | H67 | 0.2° | 0.0° |
| C47 | C48 | C53 | H70 | 0.0° | 0.5° |
| C48 | C49 | C50 | H67 | 180.0° | 180.0° |
| C48 | C49 | C50 | C51 | 0.0° | 0.5° |
| C49 | C48 | C53 | C52 | 0.3° | 0.2° |
| C48 | C49 | C50 | H68 | 180.0° | 179.5° |
| C49 | C48 | C53 | H70 | 179.7° | 179.9° |
| C53 | C48 | C49 | C50 | 0.1° | 0.6° |
| C48 | C53 | C52 | C51 | 0.3° | 0.3° |
| C48 | C53 | C52 | H70 | 180.0° | 179.9° |
| C53 | C48 | C49 | H67 | 179.9° | 179.4° |
| C49 | C50 | C51 | H68 | 180.0° | 180.0° |
| C49 | C50 | C51 | C52 | 0.1° | 0.1° |
| C49 | C50 | C51 | H69 | 179.9° | 179.9° |
| C50 | C51 | C52 | H69 | 180.0° | 180.0° |
| C50 | C51 | C52 | C53 | 0.2° | 0.3° |
| C51 | C50 | C49 | H67 | 180.0° | 179.4° |
| C51 | C52 | C3 | H2 | 60.8° | 68.0° |
| C51 | C52 | C3 | H3 | 179.6° | 52.0° |
| C52 | C51 | C50 | H68 | 180.0° | 179.9° |
| C51 | C52 | C53 | H70 | 179.7° | 179.7° |
| C53 | C52 | C3 | H2 | 118.7° | 111.9° |
| C53 | C52 | C3 | H3 | 0.9° | 128.1° |
| C53 | C52 | C51 | H69 | 179.8° | 179.7° |
| C54 | C55 | C56 | H73 | 120.0° | 120.4° |
| C54 | C55 | C56 | H74 | 120.0° | 120.5° |
| C55 | C54 | C23 | H38 | 66.1° | 84.8° |
| C55 | C54 | H71 | H72 | 120.2° | 118.9° |
| C54 | C55 | H73 | H74 | 120.0° | 119.2° |
| C54 | C55 | C56 | H75 | 173.1° | 176.4° |
| C54 | C55 | C56 | H76 | 66.5° | 63.4° |
| C56 | C55 | C54 | H71 | 65.2° | 144.4° |
| C56 | C55 | C54 | H72 | 174.7° | 96.7° |
| C56 | C55 | H73 | H74 | 119.9° | 119.2° |
| C55 | C56 | H75 | H76 | 120.6° | 120.2° |
| H16 | C11 | C12 | H17 | 24.2° | 35.7° |
| H16 | C11 | C12 | H18 | 96.5° | 159.0° |
| H16 | C11 | C22 | H36 | 96.3° | 160.1° |
| H16 | C11 | C22 | H35 | 26.0° | 37.9° |
| H17 | C12 | C13 | H19 | 13.0° | 21.1° |
| H17 | C12 | C13 | H20 | 135.1° | 100.0° |
| H18 | C12 | C13 | H19 | 107.7° | 144.4° |
| H18 | C12 | C13 | H20 | 14.4° | 23.3° |
| H21 | C15 | C16 | H22 | 178.7° | 174.4° |
| H25 | C18 | H23 | H24 | 120.0° | 120.0° |
| H27 | C19 | H26 | H28 | 120.0° | 119.9° |
| H1 | C2 | C3 | H2 | 146.6° | 159.7° |
| H1 | C2 | C3 | H3 | 93.8° | 80.3° |
| H1 | C2 | N1 | H4 | 172.1° | 5.7° |
| H29 | C20 | H31 | H30 | 120.0° | 120.0° |
| H32 | C21 | H34 | H33 | 120.0° | 120.0° |
| H38 | C23 | C54 | H71 | 173.9° | 154.6° |
| H38 | C23 | C54 | H72 | 53.8° | 35.7° |
| H38 | C23 | N6 | H37 | 174.3° | 177.4° |
| H41 | C27 | H42 | H43 | 120.0° | 120.0° |
| H44 | C28 | H46 | H45 | 120.0° | 120.0° |
| H49 | C34 | C36 | H55 | 58.4° | 54.5° |
| H49 | C34 | C36 | H53 | 178.4° | 65.6° |
| H49 | C34 | C36 | H54 | 61.6° | 174.4° |
| H52 | C35 | H51 | H50 | 120.0° | 120.0° |
| H55 | C36 | H53 | H54 | 120.0° | 120.0° |
| H56 | C37 | C38 | H57 | 0.1° | 0.1° |
| H57 | C38 | C39 | H58 | 0.1° | 0.0° |
| H60 | C40 | C41 | H61 | 60.8° | 60.0° |
| H60 | C40 | C41 | H62 | 179.2° | 60.0° |
| H60 | C40 | C41 | H63 | 59.2° | NaN° |
| H59 | C40 | C41 | H61 | 60.8° | 60.0° |
| H59 | C40 | C41 | H62 | 59.2° | 180.0° |
| H59 | C40 | C41 | H63 | 179.2° | 60.0° |
| H61 | C41 | H62 | H63 | 120.0° | 120.0° |
| H64 | C43 | C44 | H65 | 0.2° | 0.4° |
| H67 | C49 | C50 | H68 | 0.0° | 0.6° |
| H5 | C5 | C6 | H6 | 179.1° | 177.1° |
| H68 | C50 | C51 | H69 | 0.1° | 0.1° |
| H71 | C54 | C55 | H73 | 54.8° | 24.0° |
| H71 | C54 | C55 | H74 | 174.8° | 95.1° |
| H72 | C54 | C55 | H73 | 65.3° | 143.0° |
| H72 | C54 | C55 | H74 | 54.7° | 23.8° |
| H73 | C55 | C56 | H75 | 66.9° | 56.0° |
| H73 | C55 | C56 | H76 | 53.5° | 176.2° |
| H74 | C55 | C56 | H75 | 53.1° | 63.1° |
| H74 | C55 | C56 | H76 | 173.5° | 57.1° |
| H6 | C6 | C7 | H8 | 60.6° | 175.0° |
| H6 | C6 | C7 | H9 | 59.4° | 65.0° |
| H6 | C6 | C7 | H7 | 179.4° | 55.0° |
| H6 | C6 | C8 | H12 | 59.5° | 60.0° |
| H6 | C6 | C8 | H10 | 179.5° | 60.0° |
| H6 | C6 | C8 | H11 | 60.5° | 180.0° |
| H8 | C7 | H9 | H7 | 119.9° | 120.0° |
| H12 | C8 | H10 | H11 | 120.0° | 120.0° |
| H14 | C9 | H15 | H13 | 119.9° | 120.0° |
