A1JHK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C28 | sing | 1.43Å | 1.40Å | |
| C28 | C29 | sing | 1.53Å | 1.54Å | |
| C28 | C20 | sing | 1.53Å | 1.56Å | |
| C29 | C30 | sing | 1.53Å | 1.53Å | |
| C29 | C31 | sing | 1.53Å | 1.54Å | |
| O1 | C31 | sing | 1.43Å | 1.42Å | |
| C21 | C20 | sing | 1.53Å | 1.53Å | |
| C21 | C22 | sing | 1.51Å | 1.51Å | |
| C20 | N4 | sing | 1.47Å | 1.47Å | |
| C23 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.38Å | Aromatic |
| C22 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.37Å | Aromatic |
| C27 | C26 | doub | 1.38Å | 1.38Å | Aromatic |
| N4 | C19 | sing | 1.35Å | 1.33Å | |
| C25 | C26 | sing | 1.38Å | 1.37Å | Aromatic |
| C19 | O3 | doub | 1.21Å | 1.23Å | |
| C19 | C9 | sing | 1.51Å | 1.52Å | |
| C15 | C16 | doub | 1.37Å | 1.37Å | Aromatic |
| C15 | C14 | sing | 1.40Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.53Å | 1.54Å | |
| C9 | N2 | sing | 1.47Å | 1.45Å | |
| C10 | C11 | sing | 1.51Å | 1.49Å | |
| C14 | C11 | sing | 1.47Å | 1.44Å | Aromatic |
| C14 | C13 | doub | 1.41Å | 1.41Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.37Å | Aromatic |
| C11 | C12 | doub | 1.34Å | 1.36Å | Aromatic |
| N2 | C8 | sing | 1.35Å | 1.33Å | |
| O4 | C8 | doub | 1.21Å | 1.23Å | |
| C8 | C7 | sing | 1.51Å | 1.52Å | |
| C13 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | N3 | sing | 1.38Å | 1.37Å | Aromatic |
| C12 | N3 | sing | 1.37Å | 1.37Å | Aromatic |
| C32 | C7 | sing | 1.53Å | 1.54Å | |
| C32 | C33 | sing | 1.51Å | 1.49Å | |
| C37 | C38 | doub | 1.37Å | 1.38Å | Aromatic |
| C37 | C36 | sing | 1.40Å | 1.40Å | Aromatic |
| C7 | N1 | sing | 1.46Å | 1.45Å | |
| C38 | C39 | sing | 1.39Å | 1.39Å | Aromatic |
| C33 | C36 | sing | 1.47Å | 1.44Å | Aromatic |
| C33 | C34 | doub | 1.34Å | 1.36Å | Aromatic |
| C36 | C35 | doub | 1.41Å | 1.41Å | Aromatic |
| N1 | C6 | sing | 1.35Å | 1.34Å | |
| C39 | C40 | doub | 1.38Å | 1.37Å | Aromatic |
| C34 | N5 | sing | 1.37Å | 1.37Å | Aromatic |
| C35 | C40 | sing | 1.39Å | 1.39Å | Aromatic |
| C35 | N5 | sing | 1.38Å | 1.37Å | Aromatic |
| O5 | C6 | doub | 1.21Å | 1.22Å | |
| C6 | C5 | sing | 1.51Å | 1.51Å | |
| C5 | C4 | sing | 1.53Å | 1.50Å | |
| C4 | C3 | sing | 1.53Å | 1.52Å | |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | C1 | sing | 1.53Å | 1.51Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| C16 | H8 | sing | 1.08Å | 1.08Å | |
| C17 | H9 | sing | 1.08Å | 1.08Å | |
| C18 | H10 | sing | 1.08Å | 1.08Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| C2 | H12 | sing | 1.09Å | 1.10Å | |
| C20 | H13 | sing | 1.09Å | 1.10Å | |
| C21 | H14 | sing | 1.09Å | 1.10Å | |
| C21 | H15 | sing | 1.09Å | 1.10Å | |
| C23 | H16 | sing | 1.08Å | 1.08Å | |
| C24 | H17 | sing | 1.08Å | 1.08Å | |
| C25 | H18 | sing | 1.08Å | 1.08Å | |
| C26 | H19 | sing | 1.08Å | 1.08Å | |
| C27 | H20 | sing | 1.08Å | 1.08Å | |
| C28 | H21 | sing | 1.09Å | 1.10Å | |
| C29 | H22 | sing | 1.09Å | 1.10Å | |
| C3 | H23 | sing | 1.09Å | 1.10Å | |
| C3 | H24 | sing | 1.09Å | 1.10Å | |
| C30 | H25 | sing | 1.09Å | 1.10Å | |
| C30 | H26 | sing | 1.09Å | 1.10Å | |
| C30 | H27 | sing | 1.09Å | 1.10Å | |
| C31 | H28 | sing | 1.09Å | 1.10Å | |
| C31 | H29 | sing | 1.09Å | 1.10Å | |
| C32 | H30 | sing | 1.09Å | 1.10Å | |
| C32 | H31 | sing | 1.09Å | 1.10Å | |
| C34 | H32 | sing | 1.08Å | 1.08Å | |
| C37 | H33 | sing | 1.08Å | 1.08Å | |
| C38 | H34 | sing | 1.08Å | 1.08Å | |
| C39 | H35 | sing | 1.08Å | 1.08Å | |
| C4 | H36 | sing | 1.09Å | 1.10Å | |
| C4 | H37 | sing | 1.09Å | 1.10Å | |
| C40 | H38 | sing | 1.08Å | 1.08Å | |
| C5 | H39 | sing | 1.09Å | 1.10Å | |
| C5 | H40 | sing | 1.09Å | 1.10Å | |
| C7 | H41 | sing | 1.09Å | 1.10Å | |
| C9 | H42 | sing | 1.09Å | 1.10Å | |
| N1 | H43 | sing | 0.97Å | 1.00Å | |
| N2 | H44 | sing | 0.97Å | 1.00Å | |
| N3 | H45 | sing | 0.97Å | 1.00Å | |
| N4 | H46 | sing | 0.97Å | 1.00Å | |
| N5 | H47 | sing | 0.97Å | 1.00Å | |
| O1 | H48 | sing | 0.97Å | 0.95Å | |
| O2 | H49 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C28 | C29 | 110.4° | 109.5° |
| O2 | C28 | C20 | 99.1° | 109.4° |
| O2 | C28 | H21 | 110.6° | 109.5° |
| C28 | O2 | H49 | 109.5° | 114.0° |
| C29 | C28 | C20 | 119.3° | 109.5° |
| C28 | C29 | C30 | 111.8° | 109.5° |
| C28 | C29 | C31 | 113.6° | 109.5° |
| C29 | C28 | H21 | 108.7° | 109.5° |
| C28 | C29 | H22 | 107.9° | 109.5° |
| C28 | C20 | C21 | 115.0° | 109.5° |
| C28 | C20 | N4 | 117.4° | 109.5° |
| C28 | C20 | H13 | 104.8° | 109.4° |
| C20 | C28 | H21 | 108.4° | 109.5° |
| C30 | C29 | C31 | 107.5° | 109.5° |
| C30 | C29 | H22 | 108.0° | 109.4° |
| C29 | C30 | H25 | 109.5° | 109.4° |
| C29 | C30 | H26 | 109.4° | 109.4° |
| C29 | C30 | H27 | 109.5° | 109.4° |
| C29 | C31 | O1 | 110.4° | 109.4° |
| C31 | C29 | H22 | 107.9° | 109.5° |
| C29 | C31 | H28 | 109.2° | 109.5° |
| C29 | C31 | H29 | 109.2° | 109.5° |
| O1 | C31 | H28 | 109.3° | 109.5° |
| O1 | C31 | H29 | 109.3° | 109.5° |
| C31 | O1 | H48 | 109.5° | 114.0° |
| C20 | C21 | C22 | 114.5° | 109.5° |
| C21 | C20 | N4 | 107.7° | 109.5° |
| C21 | C20 | H13 | 105.1° | 109.5° |
| C20 | C21 | H14 | 108.2° | 109.5° |
| C20 | C21 | H15 | 108.2° | 109.5° |
| C21 | C22 | C23 | 120.2° | 120.1° |
| C21 | C22 | C27 | 121.8° | 120.0° |
| C22 | C21 | H14 | 108.2° | 109.5° |
| C22 | C21 | H15 | 108.2° | 109.4° |
| C20 | N4 | C19 | 124.5° | 120.0° |
| N4 | C20 | H13 | 105.8° | 109.4° |
| C20 | N4 | H46 | 117.7° | 120.0° |
| C22 | C23 | C24 | 121.3° | 120.0° |
| C23 | C22 | C27 | 118.0° | 120.0° |
| C22 | C23 | H16 | 119.4° | 120.0° |
| C23 | C24 | C25 | 120.0° | 120.0° |
| C24 | C23 | H16 | 119.4° | 120.0° |
| C23 | C24 | H17 | 120.0° | 120.0° |
| C22 | C27 | C26 | 120.5° | 120.0° |
| C22 | C27 | H20 | 119.8° | 120.0° |
| C24 | C25 | C26 | 119.9° | 120.0° |
| C25 | C24 | H17 | 120.0° | 120.0° |
| C24 | C25 | H18 | 120.1° | 119.9° |
| C27 | C26 | C25 | 120.3° | 120.0° |
| C27 | C26 | H19 | 119.9° | 120.0° |
| C26 | C27 | H20 | 119.7° | 120.0° |
| N4 | C19 | O3 | 122.8° | 120.0° |
| N4 | C19 | C9 | 117.4° | 120.0° |
| C19 | N4 | H46 | 117.8° | 120.0° |
| C26 | C25 | H18 | 120.0° | 120.0° |
| C25 | C26 | H19 | 119.8° | 120.0° |
| O3 | C19 | C9 | 119.8° | 120.0° |
| C19 | C9 | C10 | 110.4° | 109.5° |
| C19 | C9 | N2 | 110.6° | 109.5° |
| C19 | C9 | H42 | 108.6° | 109.5° |
| C16 | C15 | C14 | 118.9° | 119.8° |
| C15 | C16 | C17 | 121.3° | 120.5° |
| C16 | C15 | H7 | 120.6° | 120.1° |
| C15 | C16 | H8 | 119.4° | 119.8° |
| C15 | C14 | C11 | 134.3° | 134.1° |
| C15 | C14 | C13 | 118.8° | 119.9° |
| C14 | C15 | H7 | 120.5° | 120.1° |
| C16 | C17 | C18 | 121.5° | 120.7° |
| C17 | C16 | H8 | 119.4° | 119.7° |
| C16 | C17 | H9 | 119.3° | 119.7° |
| C10 | C9 | N2 | 109.5° | 109.5° |
| C9 | C10 | C11 | 111.3° | 109.5° |
| C9 | C10 | H4 | 109.0° | 109.5° |
| C9 | C10 | H5 | 109.0° | 109.4° |
| C10 | C9 | H42 | 108.2° | 109.5° |
| C9 | N2 | C8 | 120.7° | 120.0° |
| N2 | C9 | H42 | 109.4° | 109.4° |
| C9 | N2 | H44 | 119.6° | 120.0° |
| C10 | C11 | C14 | 126.7° | 126.5° |
| C10 | C11 | C12 | 127.1° | 126.5° |
| C11 | C10 | H4 | 109.0° | 109.5° |
| C11 | C10 | H5 | 109.0° | 109.5° |
| C11 | C14 | C13 | 106.9° | 106.0° |
| C14 | C11 | C12 | 106.1° | 107.0° |
| C14 | C13 | C18 | 122.3° | 119.3° |
| C14 | C13 | N3 | 107.6° | 107.2° |
| C17 | C18 | C13 | 117.3° | 119.8° |
| C18 | C17 | H9 | 119.3° | 119.7° |
| C17 | C18 | H10 | 121.4° | 120.1° |
| C11 | C12 | N3 | 110.3° | 110.0° |
| C11 | C12 | H6 | 124.8° | 125.0° |
| N2 | C8 | O4 | 122.7° | 120.0° |
| N2 | C8 | C7 | 116.3° | 120.0° |
| C8 | N2 | H44 | 119.6° | 120.0° |
| O4 | C8 | C7 | 121.0° | 119.9° |
| C8 | C7 | C32 | 109.5° | 109.5° |
| C8 | C7 | N1 | 111.6° | 109.5° |
| C8 | C7 | H41 | 108.3° | 109.5° |
| C18 | C13 | N3 | 130.1° | 133.5° |
| C13 | C18 | H10 | 121.4° | 120.1° |
| C13 | N3 | C12 | 109.1° | 109.8° |
| C13 | N3 | H45 | 125.4° | 125.1° |
| N3 | C12 | H6 | 124.9° | 125.0° |
| C12 | N3 | H45 | 125.4° | 125.1° |
| C7 | C32 | C33 | 111.4° | 109.4° |
| C32 | C7 | N1 | 110.2° | 109.5° |
| C7 | C32 | H30 | 109.0° | 109.5° |
| C7 | C32 | H31 | 109.0° | 109.5° |
| C32 | C7 | H41 | 108.0° | 109.5° |
| C32 | C33 | C36 | 126.8° | 126.5° |
| C32 | C33 | C34 | 127.0° | 126.5° |
| C33 | C32 | H30 | 109.0° | 109.4° |
| C33 | C32 | H31 | 109.0° | 109.5° |
| C38 | C37 | C36 | 118.9° | 119.8° |
| C37 | C38 | C39 | 121.3° | 120.5° |
| C38 | C37 | H33 | 120.6° | 120.1° |
| C37 | C38 | H34 | 119.4° | 119.7° |
| C37 | C36 | C33 | 134.4° | 134.1° |
| C37 | C36 | C35 | 118.7° | 119.9° |
| C36 | C37 | H33 | 120.6° | 120.1° |
| C7 | N1 | C6 | 120.9° | 120.0° |
| N1 | C7 | H41 | 109.2° | 109.4° |
| C7 | N1 | H43 | 119.6° | 120.0° |
| C38 | C39 | C40 | 121.5° | 120.7° |
| C39 | C38 | H34 | 119.4° | 119.8° |
| C38 | C39 | H35 | 119.2° | 119.7° |
| C36 | C33 | C34 | 106.2° | 107.0° |
| C33 | C36 | C35 | 106.9° | 106.0° |
| C33 | C34 | N5 | 110.3° | 109.9° |
| C33 | C34 | H32 | 124.9° | 125.0° |
| C36 | C35 | C40 | 122.3° | 119.3° |
| C36 | C35 | N5 | 107.5° | 107.2° |
| N1 | C6 | O5 | 121.9° | 119.9° |
| N1 | C6 | C5 | 116.8° | 120.0° |
| C6 | N1 | H43 | 119.5° | 120.0° |
| C39 | C40 | C35 | 117.3° | 119.7° |
| C40 | C39 | H35 | 119.3° | 119.6° |
| C39 | C40 | H38 | 121.4° | 120.2° |
| C34 | N5 | C35 | 109.2° | 109.9° |
| N5 | C34 | H32 | 124.8° | 125.1° |
| C34 | N5 | H47 | 125.4° | 125.0° |
| C40 | C35 | N5 | 130.2° | 133.5° |
| C35 | C40 | H38 | 121.3° | 120.1° |
| C35 | N5 | H47 | 125.4° | 125.1° |
| O5 | C6 | C5 | 121.3° | 120.0° |
| C6 | C5 | C4 | 111.7° | 109.4° |
| C6 | C5 | H39 | 108.9° | 109.5° |
| C6 | C5 | H40 | 108.9° | 109.4° |
| C5 | C4 | C3 | 113.3° | 109.4° |
| C5 | C4 | H36 | 108.5° | 109.5° |
| C5 | C4 | H37 | 108.5° | 109.4° |
| C4 | C5 | H39 | 108.9° | 109.5° |
| C4 | C5 | H40 | 108.9° | 109.5° |
| C4 | C3 | C2 | 113.6° | 109.5° |
| C4 | C3 | H23 | 108.4° | 109.5° |
| C4 | C3 | H24 | 108.4° | 109.5° |
| C3 | C4 | H36 | 108.5° | 109.5° |
| C3 | C4 | H37 | 108.5° | 109.5° |
| C3 | C2 | C1 | 114.0° | 109.5° |
| C3 | C2 | H11 | 108.3° | 109.4° |
| C3 | C2 | H12 | 108.3° | 109.5° |
| C2 | C3 | H23 | 108.4° | 109.4° |
| C2 | C3 | H24 | 108.4° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C2 | C1 | H2 | 109.5° | 109.4° |
| C2 | C1 | H3 | 109.5° | 109.4° |
| C1 | C2 | H11 | 108.3° | 109.5° |
| C1 | C2 | H12 | 108.3° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.4° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H4 | C10 | H5 | 109.5° | 109.4° |
| H11 | C2 | H12 | 109.4° | 109.4° |
| H14 | C21 | H15 | 109.5° | 109.5° |
| H23 | C3 | H24 | 109.5° | 109.4° |
| H25 | C30 | H26 | 109.5° | 109.5° |
| H25 | C30 | H27 | 109.5° | 109.5° |
| H26 | C30 | H27 | 109.5° | 109.6° |
| H28 | C31 | H29 | 109.5° | 109.5° |
| H30 | C32 | H31 | 109.5° | 109.5° |
| H36 | C4 | H37 | 109.5° | 109.5° |
| H39 | C5 | H40 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C28 | C29 | C20 | 113.6° | 120.0° |
| O2 | C28 | C29 | H21 | 121.5° | 120.0° |
| O2 | C28 | C20 | H21 | 115.4° | 120.0° |
| O2 | C28 | C29 | C30 | 177.4° | 55.1° |
| O2 | C28 | C29 | C31 | 55.6° | 175.1° |
| O2 | C28 | C20 | C21 | 91.3° | 54.4° |
| O2 | C28 | C20 | N4 | 140.4° | 65.7° |
| O2 | C28 | C20 | H13 | 23.5° | 174.4° |
| O2 | C28 | C29 | H22 | 63.9° | 64.8° |
| C29 | C28 | C20 | H21 | 125.0° | 120.1° |
| C28 | C29 | C30 | C31 | 125.3° | 120.0° |
| C28 | C29 | C30 | H22 | 118.6° | 120.0° |
| C28 | C29 | C31 | H22 | 119.5° | 120.1° |
| C28 | C29 | C31 | O1 | 173.6° | 174.6° |
| C29 | C28 | C20 | C21 | 149.1° | 65.6° |
| C29 | C28 | C20 | N4 | 20.9° | 174.3° |
| C29 | C28 | C20 | H13 | 96.1° | 54.4° |
| C28 | C29 | C30 | H25 | 180.0° | 180.0° |
| C28 | C29 | C30 | H26 | 60.0° | 60.0° |
| C28 | C29 | C30 | H27 | 60.0° | 60.0° |
| C28 | C29 | C31 | H28 | 66.3° | 65.4° |
| C28 | C29 | C31 | H29 | 53.4° | 54.7° |
| C29 | C28 | O2 | H49 | 180.0° | 180.0° |
| C20 | C28 | C29 | C30 | 63.8° | 175.1° |
| C20 | C28 | C29 | C31 | 58.0° | 64.9° |
| C28 | C20 | C21 | N4 | 132.9° | 120.0° |
| C28 | C20 | C21 | H13 | 114.6° | 120.0° |
| C28 | C20 | C21 | C22 | 134.0° | 175.0° |
| C28 | C20 | N4 | H13 | 116.4° | 120.0° |
| C28 | C20 | N4 | C19 | 121.6° | 81.7° |
| C28 | C20 | C21 | H14 | 105.2° | 65.0° |
| C28 | C20 | C21 | H15 | 13.3° | 55.0° |
| C20 | C28 | C29 | H22 | 177.5° | 55.1° |
| C28 | C20 | N4 | H46 | 58.4° | 98.2° |
| C20 | C28 | O2 | H49 | 54.0° | 60.0° |
| C30 | C29 | C31 | H22 | 116.3° | 119.9° |
| C30 | C29 | C31 | O1 | 62.2° | 65.3° |
| C30 | C29 | C28 | H21 | 61.1° | 64.9° |
| C29 | C30 | H25 | H26 | 120.0° | 119.9° |
| C29 | C30 | H25 | H27 | 120.0° | 119.9° |
| C29 | C30 | H26 | H27 | 120.0° | 119.9° |
| C30 | C29 | C31 | H28 | 57.9° | 54.6° |
| C30 | C29 | C31 | H29 | 177.6° | 174.7° |
| C29 | C31 | O1 | H28 | 120.1° | 120.0° |
| C29 | C31 | O1 | H29 | 120.1° | 120.0° |
| C31 | C29 | C28 | H21 | 177.1° | 55.1° |
| C31 | C29 | C30 | H25 | 54.7° | 60.0° |
| C31 | C29 | C30 | H26 | 174.7° | 180.0° |
| C31 | C29 | C30 | H27 | 65.3° | 60.0° |
| C29 | C31 | H28 | H29 | 119.6° | 120.0° |
| C29 | C31 | O1 | H48 | 180.0° | 180.0° |
| O1 | C31 | C29 | H22 | 54.1° | 54.6° |
| O1 | C31 | H28 | H29 | 119.6° | 120.0° |
| C20 | C21 | C22 | H14 | 120.7° | 120.0° |
| C20 | C21 | C22 | H15 | 120.7° | 120.0° |
| C21 | C20 | N4 | H13 | 111.9° | 120.0° |
| C20 | C21 | C22 | C23 | 176.9° | 89.7° |
| C20 | C21 | C22 | C27 | 2.2° | 90.0° |
| C21 | C20 | N4 | C19 | 106.7° | 158.2° |
| C20 | C21 | H14 | H15 | 117.7° | 120.0° |
| C21 | C20 | C28 | H21 | 24.1° | 174.3° |
| C21 | C20 | N4 | H46 | 73.3° | 21.9° |
| C22 | C21 | C20 | N4 | 93.0° | 65.0° |
| C21 | C22 | C23 | C27 | 179.1° | 179.7° |
| C21 | C22 | C23 | C24 | 179.1° | 180.0° |
| C21 | C22 | C27 | C26 | 179.5° | 179.8° |
| C22 | C21 | C20 | H13 | 19.4° | 55.0° |
| C22 | C21 | H14 | H15 | 117.7° | 120.0° |
| C21 | C22 | C23 | H16 | 0.9° | 0.0° |
| C21 | C22 | C27 | H20 | 0.5° | 0.0° |
| C20 | N4 | C19 | H46 | 180.0° | 179.9° |
| C20 | N4 | C19 | O3 | 23.8° | 4.9° |
| C20 | N4 | C19 | C9 | 156.4° | 175.0° |
| N4 | C20 | C21 | H14 | 27.7° | 55.0° |
| N4 | C20 | C21 | H15 | 146.3° | 175.0° |
| N4 | C20 | C28 | H21 | 104.2° | 54.3° |
| C22 | C23 | C24 | H16 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 0.5° | 0.0° |
| C23 | C22 | C27 | C26 | 0.5° | 0.5° |
| C23 | C22 | C21 | H14 | 62.4° | 150.3° |
| C23 | C22 | C21 | H15 | 56.1° | 30.3° |
| C22 | C23 | C24 | H17 | 179.6° | 179.9° |
| C23 | C22 | C27 | H20 | 179.5° | 179.7° |
| C24 | C23 | C22 | C27 | 0.1° | 0.3° |
| C23 | C24 | C25 | H17 | 180.0° | 179.9° |
| C23 | C24 | C25 | C26 | 0.6° | 0.0° |
| C23 | C24 | C25 | H18 | 179.5° | 179.9° |
| C22 | C27 | C26 | H20 | 180.0° | 179.8° |
| C22 | C27 | C26 | C25 | 0.4° | 0.4° |
| C27 | C22 | C21 | H14 | 118.6° | 30.0° |
| C27 | C22 | C21 | H15 | 122.9° | 150.0° |
| C27 | C22 | C23 | H16 | 180.0° | 179.8° |
| C22 | C27 | C26 | H19 | 179.6° | 179.8° |
| C24 | C25 | C26 | C27 | 0.2° | 0.2° |
| C24 | C25 | C26 | H18 | 180.0° | 180.0° |
| C25 | C24 | C23 | H16 | 179.5° | 180.0° |
| C24 | C25 | C26 | H19 | 179.8° | 180.0° |
| C27 | C26 | C25 | H19 | 180.0° | 179.8° |
| C27 | C26 | C25 | H18 | 179.9° | 179.9° |
| N4 | C19 | O3 | C9 | 179.8° | 180.0° |
| N4 | C19 | C9 | C10 | 73.7° | 60.0° |
| N4 | C19 | C9 | N2 | 164.9° | 180.0° |
| C19 | N4 | C20 | H13 | 5.2° | 38.2° |
| N4 | C19 | C9 | H42 | 44.8° | 60.0° |
| C26 | C25 | C24 | H17 | 179.5° | 179.9° |
| C25 | C26 | C27 | H20 | 179.6° | 179.8° |
| O3 | C19 | C9 | C10 | 106.1° | 120.0° |
| O3 | C19 | C9 | N2 | 15.3° | 0.0° |
| O3 | C19 | C9 | H42 | 135.4° | 120.0° |
| O3 | C19 | N4 | H46 | 156.2° | 175.1° |
| C19 | C9 | C10 | N2 | 122.0° | 120.0° |
| C19 | C9 | C10 | H42 | 118.7° | 120.0° |
| C19 | C9 | N2 | H42 | 119.6° | 120.0° |
| C19 | C9 | C10 | C11 | 163.1° | 175.0° |
| C19 | C9 | N2 | C8 | 127.0° | 155.0° |
| C19 | C9 | C10 | H4 | 76.7° | 54.9° |
| C19 | C9 | C10 | H5 | 42.8° | 65.0° |
| C19 | C9 | N2 | H44 | 53.0° | 25.1° |
| C9 | C19 | N4 | H46 | 23.6° | 4.9° |
| C16 | C15 | C14 | H7 | 180.0° | 180.0° |
| C15 | C16 | C17 | H8 | 180.0° | 180.0° |
| C16 | C15 | C14 | C11 | 179.9° | 180.0° |
| C16 | C15 | C14 | C13 | 0.1° | 0.0° |
| C15 | C16 | C17 | C18 | 0.1° | 0.0° |
| C15 | C16 | C17 | H9 | 179.9° | 180.0° |
| C14 | C15 | C16 | C17 | 0.1° | 0.0° |
| C15 | C14 | C11 | C10 | 0.8° | 0.0° |
| C15 | C14 | C11 | C13 | 180.0° | 180.0° |
| C15 | C14 | C11 | C12 | 179.8° | 179.7° |
| C15 | C14 | C13 | C18 | 0.1° | 0.0° |
| C15 | C14 | C13 | N3 | 179.9° | 179.8° |
| C14 | C15 | C16 | H8 | 179.9° | 180.0° |
| C16 | C17 | C18 | H9 | 180.0° | 180.0° |
| C16 | C17 | C18 | C13 | 0.1° | 0.0° |
| C17 | C16 | C15 | H7 | 180.0° | 180.0° |
| C16 | C17 | C18 | H10 | 179.9° | 179.8° |
| C10 | C9 | N2 | H42 | 118.5° | 120.0° |
| C9 | C10 | C11 | H4 | 120.3° | 120.1° |
| C9 | C10 | C11 | H5 | 120.3° | 120.0° |
| C9 | C10 | C11 | C14 | 110.4° | 84.7° |
| C9 | C10 | C11 | C12 | 68.9° | 95.0° |
| C10 | C9 | N2 | C8 | 111.1° | 85.0° |
| C9 | C10 | H4 | H5 | 119.2° | 119.9° |
| C10 | C9 | N2 | H44 | 68.9° | 95.0° |
| N2 | C9 | C10 | C11 | 74.9° | 65.0° |
| C9 | N2 | C8 | H44 | 180.0° | 179.9° |
| C9 | N2 | C8 | O4 | 2.6° | 0.0° |
| C9 | N2 | C8 | C7 | 176.9° | 180.0° |
| N2 | C9 | C10 | H4 | 45.3° | 174.9° |
| N2 | C9 | C10 | H5 | 164.8° | 55.1° |
| C10 | C11 | C14 | C12 | 179.4° | 179.7° |
| C10 | C11 | C14 | C13 | 179.3° | 180.0° |
| C10 | C11 | C12 | N3 | 179.3° | 180.0° |
| C11 | C10 | H4 | H5 | 119.1° | 120.1° |
| C10 | C11 | C12 | H6 | 0.7° | 0.2° |
| C11 | C10 | C9 | H42 | 44.3° | 55.0° |
| C11 | C14 | C13 | C18 | 179.9° | 180.0° |
| C11 | C14 | C13 | N3 | 0.1° | 0.1° |
| C14 | C11 | C12 | N3 | 0.1° | 0.2° |
| C14 | C11 | C10 | H4 | 129.3° | 155.2° |
| C14 | C11 | C10 | H5 | 9.9° | 35.3° |
| C14 | C11 | C12 | H6 | 179.9° | 179.9° |
| C11 | C14 | C15 | H7 | 0.1° | 0.0° |
| C14 | C13 | C18 | C17 | 0.1° | 0.0° |
| C13 | C14 | C11 | C12 | 0.1° | 0.2° |
| C14 | C13 | C18 | N3 | 180.0° | 179.8° |
| C14 | C13 | N3 | C12 | 0.0° | 0.0° |
| C13 | C14 | C15 | H7 | 179.9° | 180.0° |
| C14 | C13 | C18 | H10 | 180.0° | 179.8° |
| C14 | C13 | N3 | H45 | 180.0° | 179.9° |
| C17 | C18 | C13 | H10 | 180.0° | 179.8° |
| C17 | C18 | C13 | N3 | 180.0° | 179.8° |
| C18 | C17 | C16 | H8 | 179.9° | 180.0° |
| C11 | C12 | N3 | C13 | 0.1° | 0.2° |
| C11 | C12 | N3 | H6 | 180.0° | 179.9° |
| C12 | C11 | C10 | H4 | 51.4° | 25.1° |
| C12 | C11 | C10 | H5 | 170.8° | 145.1° |
| C11 | C12 | N3 | H45 | 179.9° | 180.0° |
| N2 | C8 | O4 | C7 | 179.5° | 180.0° |
| N2 | C8 | C7 | C32 | 83.9° | 60.0° |
| N2 | C8 | C7 | N1 | 153.9° | 180.0° |
| N2 | C8 | C7 | H41 | 33.7° | 60.0° |
| C8 | N2 | C9 | H42 | 7.4° | 35.0° |
| O4 | C8 | C7 | C32 | 95.6° | 120.0° |
| O4 | C8 | C7 | N1 | 26.6° | 0.0° |
| O4 | C8 | C7 | H41 | 146.8° | 120.0° |
| O4 | C8 | N2 | H44 | 177.4° | 180.0° |
| C8 | C7 | C32 | N1 | 123.1° | 120.0° |
| C8 | C7 | C32 | H41 | 117.7° | 120.0° |
| C8 | C7 | C32 | C33 | 175.6° | 174.9° |
| C8 | C7 | N1 | H41 | 119.7° | 120.0° |
| C8 | C7 | N1 | C6 | 93.5° | 155.0° |
| C8 | C7 | C32 | H30 | 64.2° | 55.0° |
| C8 | C7 | C32 | H31 | 55.3° | 65.0° |
| C8 | C7 | N1 | H43 | 86.5° | 25.0° |
| C7 | C8 | N2 | H44 | 3.1° | 0.1° |
| C18 | C13 | N3 | C12 | 180.0° | 179.8° |
| C13 | C18 | C17 | H9 | 179.9° | 180.0° |
| C18 | C13 | N3 | H45 | 0.0° | 0.1° |
| C13 | N3 | C12 | H45 | 180.0° | 179.9° |
| C13 | N3 | C12 | H6 | 179.9° | 180.0° |
| N3 | C13 | C18 | H10 | 0.0° | 0.0° |
| C7 | C32 | C33 | H30 | 120.3° | 120.0° |
| C7 | C32 | C33 | H31 | 120.3° | 120.0° |
| C32 | C7 | N1 | H41 | 118.5° | 120.0° |
| C7 | C32 | C33 | C36 | 159.0° | 85.1° |
| C7 | C32 | C33 | C34 | 21.0° | 94.7° |
| C32 | C7 | N1 | C6 | 144.6° | 85.0° |
| C7 | C32 | H30 | H31 | 119.1° | 120.0° |
| C32 | C7 | N1 | H43 | 35.4° | 95.0° |
| C32 | C33 | C36 | C37 | 0.0° | 0.0° |
| C33 | C32 | C7 | N1 | 61.4° | 65.0° |
| C32 | C33 | C36 | C34 | 180.0° | 179.8° |
| C32 | C33 | C36 | C35 | 179.9° | 180.0° |
| C32 | C33 | C34 | N5 | 179.8° | 180.0° |
| C33 | C32 | H30 | H31 | 119.1° | 120.0° |
| C32 | C33 | C34 | H32 | 0.2° | 0.1° |
| C33 | C32 | C7 | H41 | 57.8° | 54.9° |
| C38 | C37 | C36 | H33 | 180.0° | 180.0° |
| C37 | C38 | C39 | H34 | 180.0° | 180.0° |
| C38 | C37 | C36 | C33 | 180.0° | 180.0° |
| C38 | C37 | C36 | C35 | 0.1° | 0.1° |
| C37 | C38 | C39 | C40 | 0.1° | 0.1° |
| C37 | C38 | C39 | H35 | 179.9° | 180.0° |
| C36 | C37 | C38 | C39 | 0.0° | 0.1° |
| C37 | C36 | C33 | C35 | 179.9° | 179.9° |
| C37 | C36 | C33 | C34 | 180.0° | 179.8° |
| C37 | C36 | C35 | C40 | 0.1° | 0.1° |
| C37 | C36 | C35 | N5 | 179.9° | 179.9° |
| C36 | C37 | C38 | H34 | 179.9° | 180.0° |
| C7 | N1 | C6 | H43 | 180.0° | 179.9° |
| C7 | N1 | C6 | O5 | 12.0° | 0.1° |
| C7 | N1 | C6 | C5 | 168.9° | 180.0° |
| N1 | C7 | C32 | H30 | 58.9° | 175.0° |
| N1 | C7 | C32 | H31 | 178.4° | 55.0° |
| C38 | C39 | C40 | H35 | 180.0° | 180.0° |
| C38 | C39 | C40 | C35 | 0.2° | 0.1° |
| C39 | C38 | C37 | H33 | 180.0° | 180.0° |
| C38 | C39 | C40 | H38 | 179.8° | 179.8° |
| C36 | C33 | C34 | N5 | 0.1° | 0.2° |
| C33 | C36 | C35 | C40 | 180.0° | 180.0° |
| C33 | C36 | C35 | N5 | 0.0° | 0.1° |
| C36 | C33 | C32 | H30 | 38.7° | 155.0° |
| C36 | C33 | C32 | H31 | 80.8° | 35.0° |
| C36 | C33 | C34 | H32 | 179.9° | 179.7° |
| C33 | C36 | C37 | H33 | 0.0° | 0.0° |
| C34 | C33 | C36 | C35 | 0.1° | 0.2° |
| C33 | C34 | N5 | H32 | 180.0° | 179.9° |
| C33 | C34 | N5 | C35 | 0.1° | 0.1° |
| C34 | C33 | C32 | H30 | 141.2° | 25.3° |
| C34 | C33 | C32 | H31 | 99.3° | 145.2° |
| C33 | C34 | N5 | H47 | 179.9° | 180.0° |
| C36 | C35 | C40 | C39 | 0.1° | 0.1° |
| C36 | C35 | N5 | C34 | 0.1° | 0.0° |
| C36 | C35 | C40 | N5 | 180.0° | 179.9° |
| C35 | C36 | C37 | H33 | 179.9° | 180.0° |
| C36 | C35 | C40 | H38 | 179.9° | 179.8° |
| C36 | C35 | N5 | H47 | 179.9° | 179.9° |
| N1 | C6 | O5 | C5 | 179.1° | 180.0° |
| N1 | C6 | C5 | C4 | 119.8° | 179.9° |
| N1 | C6 | C5 | H39 | 0.5° | 60.0° |
| N1 | C6 | C5 | H40 | 119.9° | 60.0° |
| C6 | N1 | C7 | H41 | 26.1° | 35.0° |
| C39 | C40 | C35 | H38 | 180.0° | 179.7° |
| C39 | C40 | C35 | N5 | 179.9° | 179.8° |
| C40 | C39 | C38 | H34 | 179.9° | 180.0° |
| C34 | N5 | C35 | C40 | 180.0° | 179.9° |
| C34 | N5 | C35 | H47 | 180.0° | 179.9° |
| C35 | C40 | C39 | H35 | 179.8° | 180.0° |
| C40 | C35 | N5 | H47 | 0.0° | 0.0° |
| C35 | N5 | C34 | H32 | 179.9° | 179.8° |
| N5 | C35 | C40 | H38 | 0.1° | 0.1° |
| O5 | C6 | C5 | C4 | 59.3° | 0.0° |
| O5 | C6 | C5 | H39 | 179.6° | 120.0° |
| O5 | C6 | C5 | H40 | 61.0° | 120.0° |
| O5 | C6 | N1 | H43 | 168.0° | 180.0° |
| C6 | C5 | C4 | H39 | 120.3° | 120.0° |
| C6 | C5 | C4 | H40 | 120.3° | 119.9° |
| C6 | C5 | C4 | C3 | 163.6° | 180.0° |
| C6 | C5 | C4 | H36 | 43.0° | 60.0° |
| C6 | C5 | C4 | H37 | 75.9° | 60.1° |
| C6 | C5 | H39 | H40 | 119.0° | 119.9° |
| C5 | C6 | N1 | H43 | 11.1° | 0.0° |
| C5 | C4 | C3 | H36 | 120.6° | 120.0° |
| C5 | C4 | C3 | H37 | 120.6° | 119.9° |
| C5 | C4 | C3 | C2 | 173.3° | 179.9° |
| C5 | C4 | C3 | H23 | 52.7° | 60.0° |
| C5 | C4 | C3 | H24 | 66.0° | 60.0° |
| C5 | C4 | H36 | H37 | 118.3° | 120.0° |
| C4 | C5 | H39 | H40 | 119.0° | 120.1° |
| C4 | C3 | C2 | H23 | 120.6° | 120.0° |
| C4 | C3 | C2 | H24 | 120.6° | 120.0° |
| C4 | C3 | C2 | C1 | 161.3° | 180.0° |
| C4 | C3 | C2 | H11 | 78.0° | 60.0° |
| C4 | C3 | C2 | H12 | 40.6° | 60.0° |
| C4 | C3 | H23 | H24 | 118.1° | 120.0° |
| C3 | C4 | H36 | H37 | 118.2° | 120.0° |
| C3 | C4 | C5 | H39 | 76.1° | 60.0° |
| C3 | C4 | C5 | H40 | 43.3° | 60.1° |
| C3 | C2 | C1 | H11 | 120.7° | 120.0° |
| C3 | C2 | C1 | H12 | 120.7° | 120.0° |
| C3 | C2 | C1 | H1 | 180.0° | 180.0° |
| C3 | C2 | C1 | H2 | 60.0° | 60.0° |
| C3 | C2 | C1 | H3 | 60.0° | 60.0° |
| C3 | C2 | H11 | H12 | 117.9° | 120.0° |
| C2 | C3 | H23 | H24 | 118.1° | 120.0° |
| C2 | C3 | C4 | H36 | 66.1° | 60.0° |
| C2 | C3 | C4 | H37 | 52.7° | 60.0° |
| C2 | C1 | H1 | H2 | 120.0° | 119.9° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | H11 | H12 | 117.9° | 120.0° |
| C1 | C2 | C3 | H23 | 40.7° | 60.0° |
| C1 | C2 | C3 | H24 | 78.1° | 60.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.1° |
| H1 | C1 | C2 | H11 | 59.3° | 60.0° |
| H1 | C1 | C2 | H12 | 59.3° | 60.0° |
| H2 | C1 | C2 | H11 | 179.3° | 60.0° |
| H2 | C1 | C2 | H12 | 60.7° | 180.0° |
| H3 | C1 | C2 | H11 | 60.7° | 180.0° |
| H3 | C1 | C2 | H12 | 179.3° | 60.0° |
| H4 | C10 | C9 | H42 | 164.6° | 65.1° |
| H5 | C10 | C9 | H42 | 75.9° | 175.0° |
| H6 | C12 | N3 | H45 | 0.1° | 0.1° |
| H7 | C15 | C16 | H8 | 0.0° | 0.1° |
| H8 | C16 | C17 | H9 | 0.1° | 0.0° |
| H9 | C17 | C18 | H10 | 0.1° | 0.2° |
| H11 | C2 | C3 | H23 | 161.3° | 180.0° |
| H11 | C2 | C3 | H24 | 42.6° | 60.0° |
| H12 | C2 | C3 | H23 | 80.0° | 60.0° |
| H12 | C2 | C3 | H24 | 161.2° | NaN° |
| H13 | C20 | C21 | H14 | 140.1° | 175.0° |
| H13 | C20 | C21 | H15 | 101.3° | 65.0° |
| H13 | C20 | C28 | H21 | 138.9° | 65.7° |
| H13 | C20 | N4 | H46 | 174.8° | 141.9° |
| H16 | C23 | C24 | H17 | 0.5° | 0.1° |
| H17 | C24 | C25 | H18 | 0.5° | 0.0° |
| H18 | C25 | C26 | H19 | 0.1° | 0.0° |
| H19 | C26 | C27 | H20 | 0.4° | 0.0° |
| H21 | C28 | C29 | H22 | 57.6° | 175.2° |
| H21 | C28 | O2 | H49 | 59.7° | 59.9° |
| H22 | C29 | C30 | H25 | 61.4° | 60.0° |
| H22 | C29 | C30 | H26 | 58.6° | 60.0° |
| H22 | C29 | C30 | H27 | 178.5° | 179.9° |
| H22 | C29 | C31 | H28 | 174.2° | 174.6° |
| H22 | C29 | C31 | H29 | 66.1° | 65.4° |
| H23 | C3 | C4 | H36 | 173.3° | 180.0° |
| H23 | C3 | C4 | H37 | 67.9° | 59.9° |
| H24 | C3 | C4 | H36 | 54.5° | 60.0° |
| H24 | C3 | C4 | H37 | 173.4° | 179.9° |
| H25 | C30 | H26 | H27 | 120.0° | 120.1° |
| H28 | C31 | O1 | H48 | 59.9° | 60.0° |
| H29 | C31 | O1 | H48 | 59.8° | 60.0° |
| H30 | C32 | C7 | H41 | 178.1° | 65.0° |
| H31 | C32 | C7 | H41 | 62.4° | 175.0° |
| H32 | C34 | N5 | H47 | 0.1° | 0.1° |
| H33 | C37 | C38 | H34 | 0.1° | 0.0° |
| H34 | C38 | C39 | H35 | 0.1° | 0.0° |
| H35 | C39 | C40 | H38 | 0.2° | 0.2° |
| H36 | C4 | C5 | H39 | 163.3° | 180.0° |
| H36 | C4 | C5 | H40 | 77.3° | 59.9° |
| H37 | C4 | C5 | H39 | 44.5° | 59.9° |
| H37 | C4 | C5 | H40 | 163.8° | 180.0° |
| H41 | C7 | N1 | H43 | 153.9° | 145.0° |
| H42 | C9 | N2 | H44 | 172.6° | 145.0° |
