A1ALT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C41 | O6 | sing | 1.43Å | 1.43Å | |
| C1 | O1 | sing | 1.43Å | 1.43Å | |
| O1 | C2 | sing | 1.36Å | 1.38Å | |
| O6 | C40 | sing | 1.36Å | 1.37Å | |
| C2 | C40 | doub | 1.38Å | 1.42Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.38Å | Aromatic |
| C29 | N4 | sing | 1.47Å | 1.46Å | |
| C40 | C35 | sing | 1.41Å | 1.40Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C35 | C36 | sing | 1.41Å | 1.41Å | Aromatic |
| C35 | C34 | doub | 1.41Å | 1.43Å | Aromatic |
| N4 | N3 | sing | 1.40Å | 1.37Å | Aromatic |
| N4 | C30 | sing | 1.35Å | 1.34Å | Aromatic |
| C36 | C37 | doub | 1.36Å | 1.37Å | Aromatic |
| N3 | C27 | doub | 1.31Å | 1.33Å | Aromatic |
| C7 | C6 | sing | 1.53Å | 1.53Å | |
| C4 | C34 | sing | 1.40Å | 1.41Å | Aromatic |
| C4 | N1 | sing | 1.40Å | 1.43Å | |
| C34 | N5 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.53Å | 1.54Å | |
| C5 | N1 | sing | 1.46Å | 1.48Å | |
| C37 | N5 | sing | 1.38Å | 1.39Å | Aromatic |
| C37 | C38 | sing | 1.47Å | 1.49Å | |
| C6 | N2 | sing | 1.47Å | 1.46Å | |
| O5 | C38 | doub | 1.22Å | 1.25Å | |
| C30 | C31 | sing | 1.51Å | 1.49Å | |
| C30 | C26 | doub | 1.36Å | 1.39Å | Aromatic |
| N1 | C33 | sing | 1.35Å | 1.38Å | |
| N5 | C39 | sing | 1.46Å | 1.46Å | |
| C27 | C28 | sing | 1.51Å | 1.49Å | |
| C27 | C26 | sing | 1.41Å | 1.42Å | Aromatic |
| C38 | O4 | sing | 1.35Å | 1.26Å | |
| C26 | C25 | sing | 1.48Å | 1.47Å | |
| C33 | O3 | doub | 1.22Å | 1.25Å | |
| C33 | C8 | sing | 1.47Å | 1.45Å | |
| N2 | C8 | sing | 1.40Å | 1.40Å | Aromatic |
| N2 | C32 | sing | 1.35Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.35Å | 1.42Å | Aromatic |
| C25 | C32 | doub | 1.40Å | 1.41Å | Aromatic |
| C25 | C24 | sing | 1.40Å | 1.39Å | Aromatic |
| C32 | C21 | sing | 1.42Å | 1.42Å | Aromatic |
| CL2 | C24 | sing | 1.74Å | 1.72Å | |
| C24 | C23 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C21 | sing | 1.41Å | 1.43Å | Aromatic |
| C9 | C10 | sing | 1.51Å | 1.50Å | |
| C21 | C22 | doub | 1.40Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C23 | C22 | sing | 1.37Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.53Å | 1.50Å | |
| C12 | O2 | sing | 1.43Å | 1.44Å | |
| O2 | C13 | sing | 1.36Å | 1.37Å | |
| C14 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.51Å | 1.51Å | |
| C13 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| C15 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C20 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | CL1 | sing | 1.74Å | 1.75Å | |
| C18 | C19 | sing | 1.51Å | 1.51Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.08Å | 1.08Å | |
| C16 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C19 | H21 | sing | 1.09Å | 1.10Å | |
| C19 | H22 | sing | 1.09Å | 1.10Å | |
| C19 | H23 | sing | 1.09Å | 1.10Å | |
| C20 | H24 | sing | 1.08Å | 1.08Å | |
| C22 | H25 | sing | 1.08Å | 1.08Å | |
| C23 | H26 | sing | 1.08Å | 1.08Å | |
| C28 | H27 | sing | 1.09Å | 1.10Å | |
| C28 | H28 | sing | 1.09Å | 1.10Å | |
| C28 | H29 | sing | 1.09Å | 1.10Å | |
| C29 | H31 | sing | 1.09Å | 1.10Å | |
| C29 | H32 | sing | 1.09Å | 1.10Å | |
| C29 | H30 | sing | 1.09Å | 1.10Å | |
| C31 | H34 | sing | 1.09Å | 1.10Å | |
| C31 | H35 | sing | 1.09Å | 1.10Å | |
| C31 | H33 | sing | 1.09Å | 1.10Å | |
| C36 | H36 | sing | 1.08Å | 1.08Å | |
| O4 | H43 | sing | 0.97Å | 0.95Å | |
| C39 | H37 | sing | 1.09Å | 1.10Å | |
| C39 | H38 | sing | 1.09Å | 1.10Å | |
| C39 | H39 | sing | 1.09Å | 1.10Å | |
| C41 | H41 | sing | 1.09Å | 1.10Å | |
| C41 | H42 | sing | 1.09Å | 1.10Å | |
| C41 | H40 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C41 | O6 | C40 | 113.4° | 116.9° |
| O6 | C41 | H41 | 109.5° | 109.5° |
| O6 | C41 | H42 | 109.4° | 109.4° |
| O6 | C41 | H40 | 109.5° | 109.5° |
| C1 | O1 | C2 | 118.3° | 117.0° |
| O1 | C1 | H2 | 109.5° | 109.5° |
| O1 | C1 | H3 | 109.5° | 109.5° |
| O1 | C1 | H1 | 109.5° | 109.5° |
| O1 | C2 | C40 | 116.1° | 119.8° |
| O1 | C2 | C3 | 123.8° | 119.9° |
| O6 | C40 | C2 | 121.2° | 120.1° |
| O6 | C40 | C35 | 119.5° | 120.2° |
| C40 | C2 | C3 | 120.1° | 120.4° |
| C2 | C40 | C35 | 119.2° | 119.7° |
| C2 | C3 | C4 | 120.9° | 120.6° |
| C2 | C3 | H4 | 119.5° | 119.7° |
| C29 | N4 | N3 | 119.9° | 125.9° |
| C29 | N4 | C30 | 128.0° | 125.9° |
| N4 | C29 | H31 | 109.5° | 109.5° |
| N4 | C29 | H32 | 109.5° | 109.5° |
| N4 | C29 | H30 | 109.5° | 109.5° |
| C40 | C35 | C36 | 132.8° | 133.2° |
| C40 | C35 | C34 | 120.3° | 119.8° |
| C3 | C4 | C34 | 120.7° | 120.0° |
| C3 | C4 | N1 | 118.0° | 120.0° |
| C4 | C3 | H4 | 119.5° | 119.7° |
| C36 | C35 | C34 | 106.9° | 107.0° |
| C35 | C36 | C37 | 107.9° | 107.8° |
| C35 | C36 | H36 | 126.0° | 126.1° |
| C35 | C34 | C4 | 118.7° | 119.6° |
| C35 | C34 | N5 | 107.8° | 107.4° |
| N3 | N4 | C30 | 112.1° | 108.2° |
| N4 | N3 | C27 | 105.9° | 108.5° |
| N4 | C30 | C31 | 123.7° | 126.2° |
| N4 | C30 | C26 | 106.7° | 107.6° |
| C36 | C37 | N5 | 109.8° | 109.1° |
| C36 | C37 | C38 | 123.6° | 125.4° |
| C37 | C36 | H36 | 126.1° | 126.1° |
| N3 | C27 | C28 | 120.2° | 126.0° |
| N3 | C27 | C26 | 109.8° | 108.1° |
| C7 | C6 | C5 | 111.8° | 109.5° |
| C7 | C6 | N2 | 109.9° | 109.5° |
| C7 | C6 | H7 | 108.3° | 109.5° |
| C6 | C7 | H9 | 109.5° | 109.5° |
| C6 | C7 | H10 | 109.5° | 109.5° |
| C6 | C7 | H8 | 109.5° | 109.5° |
| C34 | C4 | N1 | 121.3° | 120.0° |
| C4 | C34 | N5 | 133.6° | 133.0° |
| C4 | N1 | C5 | 118.9° | 119.1° |
| C4 | N1 | C33 | 119.0° | 119.0° |
| C34 | N5 | C37 | 107.7° | 108.7° |
| C34 | N5 | C39 | 125.9° | 125.7° |
| C6 | C5 | N1 | 112.1° | 112.6° |
| C5 | C6 | N2 | 109.4° | 109.3° |
| C6 | C5 | H6 | 108.8° | 108.8° |
| C6 | C5 | H5 | 108.8° | 108.9° |
| C5 | C6 | H7 | 108.2° | 109.5° |
| C5 | N1 | C33 | 122.1° | 121.9° |
| N1 | C5 | H6 | 108.8° | 108.9° |
| N1 | C5 | H5 | 108.8° | 108.9° |
| N5 | C37 | C38 | 126.6° | 125.5° |
| C37 | N5 | C39 | 126.4° | 125.6° |
| C37 | C38 | O5 | 116.0° | 120.0° |
| C37 | C38 | O4 | 118.7° | 119.9° |
| C6 | N2 | C8 | 120.5° | 121.3° |
| C6 | N2 | C32 | 129.9° | 130.3° |
| N2 | C6 | H7 | 109.2° | 109.6° |
| O5 | C38 | O4 | 125.3° | 120.0° |
| C31 | C30 | C26 | 129.6° | 126.2° |
| C30 | C31 | H34 | 109.5° | 109.6° |
| C30 | C31 | H35 | 109.5° | 109.4° |
| C30 | C31 | H33 | 109.4° | 109.4° |
| C30 | C26 | C27 | 105.5° | 107.5° |
| C30 | C26 | C25 | 127.9° | 126.3° |
| N1 | C33 | O3 | 121.1° | 121.8° |
| N1 | C33 | C8 | 116.2° | 116.6° |
| N5 | C39 | H37 | 109.5° | 109.5° |
| N5 | C39 | H38 | 109.5° | 109.5° |
| N5 | C39 | H39 | 109.5° | 109.5° |
| C28 | C27 | C26 | 130.0° | 125.9° |
| C27 | C28 | H27 | 109.5° | 109.5° |
| C27 | C28 | H28 | 109.4° | 109.5° |
| C27 | C28 | H29 | 109.5° | 109.4° |
| C27 | C26 | C25 | 126.6° | 126.2° |
| C38 | O4 | H43 | 109.5° | 117.0° |
| C26 | C25 | C32 | 122.8° | 121.6° |
| C26 | C25 | C24 | 119.9° | 121.5° |
| O3 | C33 | C8 | 122.7° | 121.6° |
| C33 | C8 | N2 | 121.6° | 120.6° |
| C33 | C8 | C9 | 130.1° | 129.9° |
| C8 | N2 | C32 | 109.5° | 108.4° |
| N2 | C8 | C9 | 108.4° | 109.5° |
| N2 | C32 | C25 | 132.0° | 132.1° |
| N2 | C32 | C21 | 108.0° | 107.5° |
| C8 | C9 | C21 | 106.3° | 107.3° |
| C8 | C9 | C10 | 127.9° | 126.3° |
| C32 | C25 | C24 | 117.3° | 116.9° |
| C25 | C32 | C21 | 120.0° | 120.4° |
| C25 | C24 | CL2 | 119.8° | 119.0° |
| C25 | C24 | C23 | 122.5° | 122.1° |
| C32 | C21 | C9 | 107.9° | 107.2° |
| C32 | C21 | C22 | 120.7° | 121.2° |
| CL2 | C24 | C23 | 117.7° | 119.0° |
| C24 | C23 | C22 | 120.8° | 122.3° |
| C24 | C23 | H26 | 119.6° | 118.9° |
| C21 | C9 | C10 | 125.8° | 126.4° |
| C9 | C21 | C22 | 131.4° | 131.5° |
| C9 | C10 | C11 | 112.8° | 109.5° |
| C9 | C10 | H11 | 108.6° | 109.4° |
| C9 | C10 | H12 | 108.6° | 109.5° |
| C21 | C22 | C23 | 118.7° | 117.2° |
| C21 | C22 | H25 | 120.6° | 121.4° |
| C10 | C11 | C12 | 111.4° | 109.5° |
| C11 | C10 | H11 | 108.6° | 109.5° |
| C11 | C10 | H12 | 108.6° | 109.4° |
| C10 | C11 | H13 | 109.0° | 109.4° |
| C10 | C11 | H14 | 109.0° | 109.4° |
| C23 | C22 | H25 | 120.7° | 121.4° |
| C22 | C23 | H26 | 119.6° | 118.9° |
| C11 | C12 | O2 | 107.5° | 109.5° |
| C12 | C11 | H13 | 109.0° | 109.5° |
| C12 | C11 | H14 | 109.0° | 109.5° |
| C11 | C12 | H15 | 109.9° | 109.5° |
| C11 | C12 | H16 | 110.0° | 109.5° |
| C12 | O2 | C13 | 117.1° | 117.0° |
| O2 | C12 | H15 | 110.0° | 109.4° |
| O2 | C12 | H16 | 110.0° | 109.5° |
| O2 | C13 | C14 | 121.0° | 120.0° |
| O2 | C13 | C20 | 118.8° | 120.0° |
| C13 | C14 | C15 | 121.1° | 119.9° |
| C14 | C13 | C20 | 120.2° | 120.0° |
| C13 | C14 | H17 | 119.5° | 120.1° |
| C14 | C15 | C16 | 119.9° | 120.0° |
| C14 | C15 | C17 | 117.1° | 120.1° |
| C15 | C14 | H17 | 119.4° | 120.0° |
| C16 | C15 | C17 | 123.0° | 119.9° |
| C15 | C16 | H19 | 109.5° | 109.5° |
| C15 | C16 | H20 | 109.5° | 109.5° |
| C15 | C16 | H18 | 109.5° | 109.4° |
| C13 | C20 | C18 | 121.0° | 119.9° |
| C13 | C20 | H24 | 119.5° | 120.0° |
| C15 | C17 | C18 | 123.3° | 120.1° |
| C15 | C17 | CL1 | 119.6° | 120.0° |
| C20 | C18 | C17 | 117.3° | 120.0° |
| C20 | C18 | C19 | 120.8° | 120.0° |
| C18 | C20 | H24 | 119.5° | 120.0° |
| C18 | C17 | CL1 | 117.1° | 120.0° |
| C17 | C18 | C19 | 121.9° | 120.0° |
| C18 | C19 | H21 | 109.5° | 109.5° |
| C18 | C19 | H22 | 109.5° | 109.5° |
| C18 | C19 | H23 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H1 | 109.4° | 109.4° |
| H3 | C1 | H1 | 109.5° | 109.4° |
| H6 | C5 | H5 | 109.5° | 108.7° |
| H9 | C7 | H10 | 109.5° | 109.5° |
| H9 | C7 | H8 | 109.5° | 109.5° |
| H10 | C7 | H8 | 109.4° | 109.4° |
| H11 | C10 | H12 | 109.4° | 109.5° |
| H13 | C11 | H14 | 109.5° | 109.5° |
| H15 | C12 | H16 | 109.5° | 109.5° |
| H19 | C16 | H20 | 109.5° | 109.5° |
| H19 | C16 | H18 | 109.4° | 109.5° |
| H20 | C16 | H18 | 109.5° | 109.4° |
| H21 | C19 | H22 | 109.5° | 109.4° |
| H21 | C19 | H23 | 109.4° | 109.4° |
| H22 | C19 | H23 | 109.5° | 109.5° |
| H27 | C28 | H28 | 109.5° | 109.5° |
| H27 | C28 | H29 | 109.5° | 109.4° |
| H28 | C28 | H29 | 109.5° | 109.5° |
| H31 | C29 | H32 | 109.4° | 109.4° |
| H31 | C29 | H30 | 109.4° | 109.5° |
| H32 | C29 | H30 | 109.5° | 109.5° |
| H34 | C31 | H35 | 109.5° | 109.5° |
| H34 | C31 | H33 | 109.4° | 109.5° |
| H35 | C31 | H33 | 109.5° | 109.4° |
| H37 | C39 | H38 | 109.4° | 109.4° |
| H37 | C39 | H39 | 109.4° | 109.4° |
| H38 | C39 | H39 | 109.5° | 109.5° |
| H41 | C41 | H42 | 109.5° | 109.4° |
| H41 | C41 | H40 | 109.5° | 109.5° |
| H42 | C41 | H40 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C41 | O6 | C40 | C2 | 83.2° | 90.0° |
| C41 | O6 | C40 | C35 | 96.4° | 89.8° |
| O6 | C41 | H41 | H42 | 120.0° | 119.9° |
| O6 | C41 | H41 | H40 | 120.0° | 120.1° |
| O6 | C41 | H42 | H40 | 120.0° | 120.0° |
| C1 | O1 | C2 | C40 | 172.4° | 180.0° |
| C1 | O1 | C2 | C3 | 7.4° | 0.2° |
| O1 | C1 | H2 | H3 | 120.0° | 120.1° |
| O1 | C1 | H2 | H1 | 120.0° | 120.0° |
| O1 | C1 | H3 | H1 | 120.0° | 120.0° |
| O1 | C2 | C40 | O6 | 0.4° | 0.1° |
| O1 | C2 | C40 | C3 | 179.7° | 179.8° |
| O1 | C2 | C40 | C35 | 179.3° | 179.8° |
| O1 | C2 | C3 | C4 | 179.1° | 180.0° |
| C2 | O1 | C1 | H2 | 180.0° | 60.0° |
| C2 | O1 | C1 | H3 | 60.0° | 60.0° |
| C2 | O1 | C1 | H1 | 60.0° | 180.0° |
| O1 | C2 | C3 | H4 | 0.9° | 0.0° |
| O6 | C40 | C2 | C35 | 179.7° | 179.9° |
| O6 | C40 | C2 | C3 | 179.9° | 179.7° |
| O6 | C40 | C35 | C36 | 0.2° | 0.1° |
| O6 | C40 | C35 | C34 | 180.0° | 179.7° |
| C40 | O6 | C41 | H41 | 180.0° | 60.0° |
| C40 | O6 | C41 | H42 | 60.0° | 180.0° |
| C40 | O6 | C41 | H40 | 60.0° | 60.0° |
| C40 | C2 | C3 | C4 | 0.7° | 0.2° |
| C2 | C40 | C35 | C36 | 179.9° | 179.8° |
| C2 | C40 | C35 | C34 | 0.3° | 0.4° |
| C40 | C2 | C3 | H4 | 179.3° | 179.8° |
| C3 | C2 | C40 | C35 | 0.5° | 0.4° |
| C2 | C3 | C4 | H4 | 180.0° | 180.0° |
| C2 | C3 | C4 | C34 | 0.7° | 0.0° |
| C2 | C3 | C4 | N1 | 178.4° | 180.0° |
| C29 | N4 | N3 | C30 | 178.9° | 179.6° |
| C29 | N4 | N3 | C27 | 179.6° | 180.0° |
| C29 | N4 | C30 | C31 | 0.3° | 0.3° |
| C29 | N4 | C30 | C26 | 180.0° | 179.9° |
| N4 | C29 | H31 | H32 | 120.0° | 120.0° |
| N4 | C29 | H31 | H30 | 120.0° | 120.0° |
| N4 | C29 | H32 | H30 | 120.0° | 120.0° |
| C40 | C35 | C36 | C34 | 179.9° | 179.8° |
| C40 | C35 | C36 | C37 | 179.2° | 179.8° |
| C40 | C35 | C34 | C4 | 0.3° | 0.2° |
| C40 | C35 | C34 | N5 | 179.5° | 179.8° |
| C40 | C35 | C36 | H36 | 0.8° | 0.1° |
| C3 | C4 | C34 | C35 | 0.5° | 0.0° |
| C3 | C4 | C34 | N1 | 177.6° | 180.0° |
| C3 | C4 | C34 | N5 | 179.5° | 180.0° |
| C3 | C4 | N1 | C5 | 89.2° | 89.7° |
| C3 | C4 | N1 | C33 | 91.0° | 90.0° |
| C35 | C36 | C37 | H36 | 180.0° | 179.9° |
| C36 | C35 | C34 | C4 | 179.8° | 180.0° |
| C36 | C35 | C34 | N5 | 0.6° | 0.0° |
| C35 | C36 | C37 | N5 | 0.9° | 0.0° |
| C35 | C36 | C37 | C38 | 179.4° | 180.0° |
| C34 | C35 | C36 | C37 | 0.9° | 0.0° |
| C35 | C34 | C4 | N5 | 179.0° | 180.0° |
| C35 | C34 | C4 | N1 | 178.1° | 180.0° |
| C35 | C34 | N5 | C37 | 0.0° | 0.0° |
| C35 | C34 | N5 | C39 | 178.9° | 180.0° |
| C34 | C35 | C36 | H36 | 179.1° | 179.9° |
| N3 | N4 | C30 | C31 | 178.5° | 179.9° |
| N3 | N4 | C30 | C26 | 1.3° | 0.4° |
| N4 | N3 | C27 | C28 | 179.0° | 180.0° |
| N4 | N3 | C27 | C26 | 1.1° | 0.1° |
| N3 | N4 | C29 | H31 | 0.0° | 89.9° |
| N3 | N4 | C29 | H32 | 120.0° | 150.1° |
| N3 | N4 | C29 | H30 | 120.0° | 30.1° |
| C30 | N4 | N3 | C27 | 1.5° | 0.3° |
| N4 | C30 | C31 | C26 | 179.7° | 179.6° |
| N4 | C30 | C26 | C27 | 0.5° | 0.4° |
| N4 | C30 | C26 | C25 | 179.5° | 179.8° |
| C30 | N4 | C29 | H31 | 178.7° | 89.6° |
| C30 | N4 | C29 | H32 | 61.3° | 30.3° |
| C30 | N4 | C29 | H30 | 58.7° | 150.3° |
| N4 | C30 | C31 | H34 | 90.1° | 90.0° |
| N4 | C30 | C31 | H35 | 149.8° | 150.0° |
| N4 | C30 | C31 | H33 | 29.9° | 30.1° |
| C36 | C37 | N5 | C34 | 0.5° | 0.0° |
| C36 | C37 | N5 | C38 | 179.7° | 179.9° |
| C36 | C37 | C38 | O5 | 11.0° | 0.1° |
| C36 | C37 | N5 | C39 | 179.5° | 180.0° |
| C36 | C37 | C38 | O4 | 169.0° | 180.0° |
| N3 | C27 | C26 | C30 | 0.4° | 0.2° |
| N3 | C27 | C28 | C26 | 179.9° | 179.9° |
| N3 | C27 | C26 | C25 | 178.6° | 180.0° |
| N3 | C27 | C28 | H27 | 0.0° | 90.0° |
| N3 | C27 | C28 | H28 | 120.0° | 30.1° |
| N3 | C27 | C28 | H29 | 120.0° | 150.1° |
| C7 | C6 | C5 | N2 | 122.0° | 119.9° |
| C7 | C6 | C5 | H7 | 119.2° | 120.1° |
| C7 | C6 | C5 | N1 | 74.2° | 72.5° |
| C7 | C6 | N2 | H7 | 118.7° | 120.1° |
| C7 | C6 | N2 | C8 | 88.2° | 89.9° |
| C7 | C6 | N2 | C32 | 87.8° | 89.7° |
| C7 | C6 | C5 | H6 | 46.2° | 166.7° |
| C7 | C6 | C5 | H5 | 165.5° | 48.3° |
| C6 | C7 | H9 | H10 | 120.0° | 120.0° |
| C6 | C7 | H9 | H8 | 120.0° | 120.0° |
| C6 | C7 | H10 | H8 | 120.0° | 120.0° |
| C34 | C4 | N1 | C5 | 93.1° | 90.3° |
| C4 | C34 | N5 | C37 | 179.1° | 180.0° |
| C34 | C4 | N1 | C33 | 86.7° | 90.0° |
| C4 | C34 | N5 | C39 | 0.1° | 0.0° |
| C34 | C4 | C3 | H4 | 179.3° | 180.0° |
| N1 | C4 | C34 | N5 | 2.9° | 0.0° |
| C4 | N1 | C5 | C6 | 147.3° | 139.1° |
| C4 | N1 | C5 | C33 | 179.8° | 179.7° |
| C4 | N1 | C33 | O3 | 1.6° | 11.3° |
| C4 | N1 | C33 | C8 | 179.6° | 169.0° |
| N1 | C4 | C3 | H4 | 1.6° | 0.0° |
| C4 | N1 | C5 | H6 | 26.9° | 100.1° |
| C4 | N1 | C5 | H5 | 92.3° | 18.2° |
| C34 | N5 | C37 | C39 | 179.0° | 179.9° |
| C34 | N5 | C37 | C38 | 179.8° | 180.0° |
| C34 | N5 | C39 | H37 | 180.0° | 90.0° |
| C34 | N5 | C39 | H38 | 60.0° | 150.0° |
| C34 | N5 | C39 | H39 | 60.0° | 30.0° |
| C6 | C5 | N1 | H6 | 120.4° | 120.8° |
| C6 | C5 | N1 | H5 | 120.4° | 120.9° |
| C5 | C6 | N2 | H7 | 118.2° | 120.0° |
| C6 | C5 | N1 | C33 | 32.9° | 40.6° |
| C5 | C6 | N2 | C8 | 35.0° | 30.0° |
| C5 | C6 | N2 | C32 | 149.1° | 150.4° |
| C6 | C5 | H6 | H5 | 118.8° | 118.5° |
| C5 | C6 | C7 | H9 | 180.0° | 60.0° |
| C5 | C6 | C7 | H10 | 60.0° | 180.0° |
| C5 | C6 | C7 | H8 | 60.0° | 60.0° |
| N1 | C5 | C6 | N2 | 47.8° | 47.4° |
| C5 | N1 | C33 | O3 | 178.2° | 169.0° |
| C5 | N1 | C33 | C8 | 0.6° | 10.6° |
| N1 | C5 | H6 | H5 | 118.8° | 118.5° |
| N1 | C5 | C6 | H7 | 166.6° | 167.4° |
| N5 | C37 | C38 | O5 | 169.3° | 180.0° |
| N5 | C37 | C38 | O4 | 10.7° | 0.1° |
| N5 | C37 | C36 | H36 | 179.1° | 179.9° |
| C37 | N5 | C39 | H37 | 1.2° | 90.1° |
| C37 | N5 | C39 | H38 | 118.7° | 29.9° |
| C37 | N5 | C39 | H39 | 121.2° | 150.0° |
| C37 | C38 | O5 | O4 | 180.0° | 179.9° |
| C38 | C37 | N5 | C39 | 0.8° | 0.1° |
| C38 | C37 | C36 | H36 | 0.6° | 0.0° |
| C37 | C38 | O4 | H43 | 180.0° | 180.0° |
| C6 | N2 | C8 | C33 | 3.3° | 1.5° |
| C6 | N2 | C8 | C32 | 176.7° | 179.7° |
| C6 | N2 | C8 | C9 | 177.9° | 178.7° |
| C6 | N2 | C32 | C25 | 2.2° | 1.1° |
| C6 | N2 | C32 | C21 | 176.7° | 178.8° |
| N2 | C6 | C5 | H6 | 168.2° | 73.4° |
| N2 | C6 | C5 | H5 | 72.6° | 168.3° |
| N2 | C6 | C7 | H9 | 58.3° | 59.8° |
| N2 | C6 | C7 | H10 | 178.3° | 60.2° |
| N2 | C6 | C7 | H8 | 61.7° | 179.8° |
| O5 | C38 | O4 | H43 | 0.0° | 0.1° |
| C31 | C30 | C26 | C27 | 179.2° | 180.0° |
| C31 | C30 | C26 | C25 | 0.3° | 0.1° |
| C30 | C31 | H34 | H35 | 120.0° | 120.0° |
| C30 | C31 | H34 | H33 | 120.0° | 120.0° |
| C30 | C31 | H35 | H33 | 120.0° | 119.9° |
| C30 | C26 | C27 | C28 | 179.7° | 179.7° |
| C30 | C26 | C27 | C25 | 179.0° | 179.8° |
| C30 | C26 | C25 | C32 | 101.0° | 90.2° |
| C30 | C26 | C25 | C24 | 78.7° | 89.7° |
| C26 | C30 | C31 | H34 | 90.2° | 90.5° |
| C26 | C30 | C31 | H35 | 29.9° | 29.6° |
| C26 | C30 | C31 | H33 | 149.8° | 149.5° |
| N1 | C33 | O3 | C8 | 178.7° | 179.7° |
| N1 | C33 | C8 | N2 | 16.0° | 10.2° |
| N1 | C33 | C8 | C9 | 162.6° | 169.5° |
| C33 | N1 | C5 | H6 | 153.3° | 80.2° |
| C33 | N1 | C5 | H5 | 87.5° | 161.4° |
| N5 | C39 | H37 | H38 | 120.0° | 120.1° |
| N5 | C39 | H37 | H39 | 120.0° | 120.0° |
| N5 | C39 | H38 | H39 | 120.0° | 120.1° |
| C28 | C27 | C26 | C25 | 1.4° | 0.1° |
| C27 | C28 | H27 | H28 | 120.0° | 120.0° |
| C27 | C28 | H27 | H29 | 120.0° | 120.0° |
| C27 | C28 | H28 | H29 | 120.0° | 120.0° |
| C27 | C26 | C25 | C32 | 80.3° | 90.0° |
| C27 | C26 | C25 | C24 | 100.0° | 90.1° |
| C26 | C27 | C28 | H27 | 179.9° | 89.9° |
| C26 | C27 | C28 | H28 | 60.0° | 150.0° |
| C26 | C27 | C28 | H29 | 60.0° | 30.0° |
| C26 | C25 | C32 | N2 | 0.7° | 0.3° |
| C26 | C25 | C32 | C24 | 179.8° | 179.9° |
| C26 | C25 | C32 | C21 | 179.5° | 179.8° |
| C26 | C25 | C24 | CL2 | 0.3° | 0.0° |
| C26 | C25 | C24 | C23 | 178.7° | 180.0° |
| O3 | C33 | C8 | N2 | 165.3° | 170.1° |
| O3 | C33 | C8 | C9 | 16.2° | 10.2° |
| C33 | C8 | N2 | C9 | 178.8° | 179.7° |
| C33 | C8 | N2 | C32 | 180.0° | 178.8° |
| C33 | C8 | C9 | C21 | 179.9° | 179.1° |
| C33 | C8 | C9 | C10 | 0.3° | 0.8° |
| C8 | N2 | C32 | C25 | 178.6° | 179.3° |
| C8 | N2 | C32 | C21 | 0.4° | 0.8° |
| N2 | C8 | C9 | C21 | 1.5° | 0.6° |
| N2 | C8 | C9 | C10 | 178.4° | 179.5° |
| C8 | N2 | C6 | H7 | 153.2° | 150.0° |
| C32 | N2 | C8 | C9 | 1.2° | 0.9° |
| N2 | C32 | C25 | C21 | 178.8° | 179.9° |
| N2 | C32 | C25 | C24 | 179.1° | 179.7° |
| N2 | C32 | C21 | C9 | 0.5° | 0.4° |
| N2 | C32 | C21 | C22 | 179.3° | 179.6° |
| C32 | N2 | C6 | H7 | 30.8° | 30.4° |
| C8 | C9 | C21 | C32 | 1.2° | 0.1° |
| C8 | C9 | C21 | C10 | 179.9° | 179.9° |
| C8 | C9 | C21 | C22 | 179.8° | 179.8° |
| C8 | C9 | C10 | C11 | 78.8° | 89.9° |
| C8 | C9 | C10 | H11 | 41.7° | 150.1° |
| C8 | C9 | C10 | H12 | 160.7° | 30.1° |
| C32 | C25 | C24 | CL2 | 179.5° | 179.9° |
| C32 | C25 | C24 | C23 | 1.5° | 0.1° |
| C25 | C32 | C21 | C9 | 179.6° | 179.7° |
| C25 | C32 | C21 | C22 | 1.6° | 0.3° |
| C24 | C25 | C32 | C21 | 0.3° | 0.1° |
| C25 | C24 | CL2 | C23 | 179.1° | 180.0° |
| C25 | C24 | C23 | C22 | 2.0° | 0.1° |
| C25 | C24 | C23 | H26 | 178.1° | 179.8° |
| C32 | C21 | C9 | C22 | 178.6° | 180.0° |
| C32 | C21 | C9 | C10 | 178.7° | 180.0° |
| C32 | C21 | C22 | C23 | 1.1° | 0.3° |
| C32 | C21 | C22 | H25 | 178.8° | 179.7° |
| CL2 | C24 | C23 | C22 | 179.0° | 179.9° |
| CL2 | C24 | C23 | H26 | 1.0° | 0.2° |
| C24 | C23 | C22 | C21 | 0.6° | 0.1° |
| C24 | C23 | C22 | H26 | 180.0° | 179.9° |
| C24 | C23 | C22 | H25 | 179.4° | 179.9° |
| C21 | C9 | C10 | C11 | 101.4° | 89.9° |
| C9 | C21 | C22 | C23 | 179.6° | 179.7° |
| C21 | C9 | C10 | H11 | 138.1° | 30.1° |
| C21 | C9 | C10 | H12 | 19.2° | 150.0° |
| C9 | C21 | C22 | H25 | 0.4° | 0.3° |
| C10 | C9 | C21 | C22 | 0.0° | 0.1° |
| C9 | C10 | C11 | H11 | 120.5° | 120.0° |
| C9 | C10 | C11 | H12 | 120.5° | 120.0° |
| C9 | C10 | C11 | C12 | 75.9° | 180.0° |
| C9 | C10 | H11 | H12 | 118.5° | 120.0° |
| C9 | C10 | C11 | H13 | 44.4° | 60.0° |
| C9 | C10 | C11 | H14 | 163.8° | 60.0° |
| C21 | C22 | C23 | H25 | 180.0° | 180.0° |
| C21 | C22 | C23 | H26 | 179.4° | 180.0° |
| C10 | C11 | C12 | H13 | 120.3° | 120.0° |
| C10 | C11 | C12 | H14 | 120.3° | 120.0° |
| C10 | C11 | C12 | O2 | 46.5° | 180.0° |
| C11 | C10 | H11 | H12 | 118.4° | 119.9° |
| C10 | C11 | H13 | H14 | 119.1° | 119.9° |
| C10 | C11 | C12 | H15 | 73.2° | 60.0° |
| C10 | C11 | C12 | H16 | 166.1° | 60.0° |
| C11 | C12 | O2 | H15 | 119.7° | 120.0° |
| C11 | C12 | O2 | H16 | 119.7° | 120.1° |
| C11 | C12 | O2 | C13 | 175.3° | 180.0° |
| C12 | C11 | C10 | H11 | 163.6° | 60.0° |
| C12 | C11 | C10 | H12 | 44.6° | 60.0° |
| C12 | C11 | H13 | H14 | 119.1° | 120.1° |
| C11 | C12 | H15 | H16 | 120.9° | 120.1° |
| C12 | O2 | C13 | C14 | 29.9° | 0.2° |
| C12 | O2 | C13 | C20 | 150.7° | 180.0° |
| O2 | C12 | C11 | H13 | 166.7° | 60.0° |
| O2 | C12 | C11 | H14 | 73.8° | 60.0° |
| O2 | C12 | H15 | H16 | 120.9° | 120.0° |
| O2 | C13 | C14 | C20 | 179.4° | 179.7° |
| O2 | C13 | C14 | C15 | 179.1° | 180.0° |
| O2 | C13 | C20 | C18 | 179.1° | 179.7° |
| C13 | O2 | C12 | H15 | 65.0° | 60.1° |
| C13 | O2 | C12 | H16 | 55.6° | 59.9° |
| O2 | C13 | C14 | H17 | 0.9° | 0.0° |
| O2 | C13 | C20 | H24 | 0.9° | 0.0° |
| C13 | C14 | C15 | H17 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 179.0° | 180.0° |
| C13 | C14 | C15 | C17 | 0.3° | 0.0° |
| C14 | C13 | C20 | C18 | 1.5° | 0.5° |
| C14 | C13 | C20 | H24 | 178.5° | 179.7° |
| C14 | C15 | C16 | C17 | 179.3° | 179.9° |
| C15 | C14 | C13 | C20 | 1.5° | 0.3° |
| C14 | C15 | C17 | C18 | 0.9° | 0.0° |
| C14 | C15 | C17 | CL1 | 178.6° | 180.0° |
| C14 | C15 | C16 | H19 | 89.7° | 90.0° |
| C14 | C15 | C16 | H20 | 150.3° | 150.0° |
| C14 | C15 | C16 | H18 | 30.3° | 30.1° |
| C16 | C15 | C17 | C18 | 179.8° | 180.0° |
| C16 | C15 | C17 | CL1 | 2.1° | 0.1° |
| C16 | C15 | C14 | H17 | 1.0° | 0.0° |
| C15 | C16 | H19 | H20 | 120.0° | 120.0° |
| C15 | C16 | H19 | H18 | 120.0° | 120.0° |
| C15 | C16 | H20 | H18 | 120.0° | 119.9° |
| C13 | C20 | C18 | H24 | 180.0° | 179.7° |
| C13 | C20 | C18 | C17 | 0.3° | 0.5° |
| C13 | C20 | C18 | C19 | 179.9° | 179.8° |
| C20 | C13 | C14 | H17 | 178.5° | 179.7° |
| C15 | C17 | C18 | C20 | 0.9° | 0.3° |
| C15 | C17 | C18 | CL1 | 177.8° | 180.0° |
| C15 | C17 | C18 | C19 | 178.7° | 180.0° |
| C17 | C15 | C14 | H17 | 179.7° | 180.0° |
| C17 | C15 | C16 | H19 | 89.7° | 90.0° |
| C17 | C15 | C16 | H20 | 30.4° | 30.1° |
| C17 | C15 | C16 | H18 | 150.4° | 150.0° |
| C20 | C18 | C17 | C19 | 179.6° | 179.7° |
| C20 | C18 | C17 | CL1 | 178.7° | 179.8° |
| C20 | C18 | C19 | H21 | 89.8° | 89.7° |
| C20 | C18 | C19 | H22 | 150.2° | 30.2° |
| C20 | C18 | C19 | H23 | 30.2° | 150.3° |
| C17 | C18 | C19 | H21 | 89.8° | 90.0° |
| C17 | C18 | C19 | H22 | 30.2° | 150.0° |
| C17 | C18 | C19 | H23 | 150.2° | 30.0° |
| C17 | C18 | C20 | H24 | 179.7° | 179.7° |
| CL1 | C17 | C18 | C19 | 0.9° | 0.0° |
| C18 | C19 | H21 | H22 | 120.0° | 120.0° |
| C18 | C19 | H21 | H23 | 120.0° | 120.0° |
| C18 | C19 | H22 | H23 | 120.0° | 120.0° |
| C19 | C18 | C20 | H24 | 0.1° | 0.0° |
| H2 | C1 | H3 | H1 | 119.9° | 119.9° |
| H6 | C5 | C6 | H7 | 73.0° | 46.6° |
| H5 | C5 | C6 | H7 | 46.2° | 71.7° |
| H7 | C6 | C7 | H9 | 60.9° | 179.9° |
| H7 | C6 | C7 | H10 | 59.2° | 59.9° |
| H7 | C6 | C7 | H8 | 179.1° | 60.0° |
| H9 | C7 | H10 | H8 | 120.0° | 120.0° |
| H11 | C10 | C11 | H13 | 76.1° | 180.0° |
| H11 | C10 | C11 | H14 | 43.3° | 60.0° |
| H12 | C10 | C11 | H13 | 164.9° | 60.1° |
| H12 | C10 | C11 | H14 | 75.7° | 180.0° |
| H13 | C11 | C12 | H15 | 47.0° | 180.0° |
| H13 | C11 | C12 | H16 | 73.6° | 60.0° |
| H14 | C11 | C12 | H15 | 166.5° | 59.9° |
| H14 | C11 | C12 | H16 | 45.8° | 180.0° |
| H19 | C16 | H20 | H18 | 120.0° | 120.0° |
| H21 | C19 | H22 | H23 | 120.0° | 120.0° |
| H25 | C22 | C23 | H26 | 0.6° | 0.0° |
| H27 | C28 | H28 | H29 | 120.0° | 120.0° |
| H31 | C29 | H32 | H30 | 119.9° | 120.0° |
| H34 | C31 | H35 | H33 | 120.0° | 120.0° |
| H37 | C39 | H38 | H39 | 120.0° | 119.9° |
| H41 | C41 | H42 | H40 | 120.0° | 120.0° |
