70R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C36 | C35 | sing | 1.53Å | 1.51Å | |
| C36 | N5 | sing | 1.47Å | 1.47Å | |
| C35 | N6 | sing | 1.47Å | 1.46Å | |
| C31 | N5 | sing | 1.47Å | 1.47Å | |
| C31 | C30 | sing | 1.53Å | 1.51Å | |
| N5 | C32 | sing | 1.47Å | 1.47Å | |
| N6 | C34 | sing | 1.47Å | 1.47Å | |
| N6 | C33 | sing | 1.47Å | 1.46Å | |
| C30 | O4 | sing | 1.43Å | 1.43Å | |
| C32 | C33 | sing | 1.53Å | 1.51Å | |
| O6 | C39 | doub | 1.21Å | 1.25Å | |
| O4 | C29 | sing | 1.36Å | 1.37Å | |
| C2 | C3 | sing | 1.51Å | 1.50Å | |
| C2 | C1 | sing | 1.53Å | 1.51Å | |
| C39 | O5 | sing | 1.34Å | 1.26Å | |
| C39 | C1 | sing | 1.51Å | 1.53Å | |
| C37 | C29 | doub | 1.39Å | 1.39Å | Aromatic |
| C37 | C38 | sing | 1.38Å | 1.39Å | Aromatic |
| C29 | C28 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C8 | C7 | sing | 1.40Å | 1.39Å | Aromatic |
| C8 | N1 | doub | 1.31Å | 1.33Å | Aromatic |
| C7 | C6 | doub | 1.35Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| O1 | C4 | sing | 1.36Å | 1.37Å | |
| O1 | C5 | sing | 1.43Å | 1.44Å | |
| C1 | O2 | sing | 1.43Å | 1.46Å | |
| N1 | N2 | sing | 1.40Å | 1.37Å | Aromatic |
| C6 | N2 | sing | 1.35Å | 1.37Å | Aromatic |
| C6 | C5 | sing | 1.51Å | 1.49Å | |
| C4 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C38 | C25 | doub | 1.40Å | 1.39Å | Aromatic |
| N2 | C9 | sing | 1.47Å | 1.46Å | |
| C13 | C12 | doub | 1.38Å | 1.37Å | Aromatic |
| C9 | C10 | sing | 1.53Å | 1.51Å | |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| O2 | C15 | sing | 1.35Å | 1.34Å | |
| C28 | CL1 | sing | 1.74Å | 1.74Å | |
| C28 | C26 | doub | 1.38Å | 1.40Å | Aromatic |
| C25 | C26 | sing | 1.40Å | 1.41Å | Aromatic |
| C25 | C19 | sing | 1.48Å | 1.48Å | |
| C15 | N3 | doub | 1.32Å | 1.32Å | Aromatic |
| C15 | C18 | sing | 1.42Å | 1.40Å | Aromatic |
| C26 | C27 | sing | 1.51Å | 1.51Å | |
| C10 | F1 | sing | 1.40Å | 1.33Å | |
| C10 | F3 | sing | 1.40Å | 1.34Å | |
| C10 | F2 | sing | 1.40Å | 1.34Å | |
| N3 | C16 | sing | 1.32Å | 1.33Å | Aromatic |
| C19 | C18 | sing | 1.45Å | 1.42Å | Aromatic |
| C19 | C20 | doub | 1.36Å | 1.42Å | Aromatic |
| C18 | C17 | doub | 1.40Å | 1.39Å | Aromatic |
| C22 | C23 | sing | 1.41Å | 1.39Å | Aromatic |
| C22 | C21 | doub | 1.36Å | 1.39Å | Aromatic |
| C16 | N4 | doub | 1.31Å | 1.33Å | Aromatic |
| C20 | C21 | sing | 1.47Å | 1.42Å | |
| C20 | S1 | sing | 1.75Å | 1.75Å | Aromatic |
| C17 | N4 | sing | 1.34Å | 1.35Å | Aromatic |
| C17 | S1 | sing | 1.76Å | 1.72Å | Aromatic |
| C23 | C24 | doub | 1.35Å | 1.37Å | Aromatic |
| C21 | O3 | sing | 1.35Å | 1.39Å | Aromatic |
| O3 | C24 | sing | 1.34Å | 1.39Å | Aromatic |
| C24 | F4 | sing | 1.35Å | 1.34Å | |
| C5 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C22 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| O5 | H11 | sing | 0.97Å | 0.95Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.08Å | 1.08Å | |
| C12 | H16 | sing | 1.08Å | 1.08Å | |
| C14 | H17 | sing | 1.08Å | 1.08Å | |
| C16 | H18 | sing | 1.08Å | 1.08Å | |
| C23 | H19 | sing | 1.08Å | 1.08Å | |
| C27 | H20 | sing | 1.09Å | 1.10Å | |
| C27 | H21 | sing | 1.09Å | 1.10Å | |
| C27 | H22 | sing | 1.09Å | 1.10Å | |
| C30 | H23 | sing | 1.09Å | 1.10Å | |
| C30 | H24 | sing | 1.09Å | 1.10Å | |
| C31 | H25 | sing | 1.09Å | 1.10Å | |
| C31 | H26 | sing | 1.09Å | 1.10Å | |
| C32 | H27 | sing | 1.09Å | 1.10Å | |
| C32 | H28 | sing | 1.09Å | 1.10Å | |
| C33 | H29 | sing | 1.09Å | 1.10Å | |
| C33 | H30 | sing | 1.09Å | 1.10Å | |
| C34 | H31 | sing | 1.09Å | 1.10Å | |
| C34 | H32 | sing | 1.09Å | 1.10Å | |
| C34 | H33 | sing | 1.09Å | 1.10Å | |
| C35 | H34 | sing | 1.09Å | 1.10Å | |
| C35 | H35 | sing | 1.09Å | 1.10Å | |
| C36 | H36 | sing | 1.09Å | 1.10Å | |
| C36 | H37 | sing | 1.09Å | 1.10Å | |
| C37 | H38 | sing | 1.08Å | 1.08Å | |
| C38 | H39 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C35 | C36 | N5 | 111.0° | 109.4° |
| C36 | C35 | N6 | 111.2° | 109.4° |
| C36 | C35 | H34 | 109.1° | 109.5° |
| C36 | C35 | H35 | 109.0° | 109.5° |
| C35 | C36 | H36 | 109.1° | 109.5° |
| C35 | C36 | H37 | 109.1° | 109.5° |
| C36 | N5 | C31 | 112.3° | 111.0° |
| C36 | N5 | C32 | 108.9° | 110.9° |
| N5 | C36 | H36 | 109.1° | 109.4° |
| N5 | C36 | H37 | 109.1° | 109.5° |
| C35 | N6 | C34 | 111.9° | 111.0° |
| C35 | N6 | C33 | 109.5° | 110.8° |
| N6 | C35 | H34 | 109.0° | 109.5° |
| N6 | C35 | H35 | 109.0° | 109.4° |
| N5 | C31 | C30 | 113.7° | 109.4° |
| C31 | N5 | C32 | 111.9° | 111.0° |
| N5 | C31 | H25 | 108.4° | 109.4° |
| N5 | C31 | H26 | 108.4° | 109.5° |
| C31 | C30 | O4 | 109.8° | 109.5° |
| C31 | C30 | H23 | 109.4° | 109.4° |
| C31 | C30 | H24 | 109.4° | 109.5° |
| C30 | C31 | H25 | 108.4° | 109.4° |
| C30 | C31 | H26 | 108.4° | 109.5° |
| N5 | C32 | C33 | 110.8° | 109.4° |
| N5 | C32 | H27 | 109.1° | 109.5° |
| N5 | C32 | H28 | 109.1° | 109.5° |
| C34 | N6 | C33 | 111.6° | 111.0° |
| N6 | C34 | H31 | 109.5° | 109.5° |
| N6 | C34 | H32 | 109.5° | 109.4° |
| N6 | C34 | H33 | 109.5° | 109.5° |
| N6 | C33 | C32 | 110.6° | 109.4° |
| N6 | C33 | H29 | 109.2° | 109.5° |
| N6 | C33 | H30 | 109.2° | 109.6° |
| C30 | O4 | C29 | 119.1° | 117.0° |
| O4 | C30 | H23 | 109.4° | 109.5° |
| O4 | C30 | H24 | 109.3° | 109.5° |
| C33 | C32 | H27 | 109.1° | 109.5° |
| C33 | C32 | H28 | 109.1° | 109.5° |
| C32 | C33 | H29 | 109.2° | 109.5° |
| C32 | C33 | H30 | 109.2° | 109.4° |
| O6 | C39 | O5 | 122.8° | 120.0° |
| O6 | C39 | C1 | 117.0° | 120.0° |
| O4 | C29 | C37 | 124.9° | 119.9° |
| O4 | C29 | C28 | 116.6° | 119.9° |
| C3 | C2 | C1 | 112.9° | 109.5° |
| C2 | C3 | C14 | 119.7° | 120.1° |
| C2 | C3 | C4 | 121.2° | 120.0° |
| C3 | C2 | H8 | 108.6° | 109.4° |
| C3 | C2 | H9 | 108.6° | 109.4° |
| C2 | C1 | C39 | 109.1° | 109.5° |
| C2 | C1 | O2 | 109.1° | 109.5° |
| C2 | C1 | H7 | 108.5° | 109.5° |
| C1 | C2 | H8 | 108.6° | 109.5° |
| C1 | C2 | H9 | 108.6° | 109.5° |
| O5 | C39 | C1 | 120.1° | 120.0° |
| C39 | O5 | H11 | 109.5° | 117.0° |
| C39 | C1 | O2 | 112.8° | 109.4° |
| C39 | C1 | H7 | 108.2° | 109.5° |
| C29 | C37 | C38 | 120.7° | 120.1° |
| C37 | C29 | C28 | 118.5° | 120.2° |
| C29 | C37 | H38 | 119.6° | 120.0° |
| C37 | C38 | C25 | 121.1° | 119.9° |
| C38 | C37 | H38 | 119.6° | 120.0° |
| C37 | C38 | H39 | 119.5° | 120.1° |
| C29 | C28 | CL1 | 118.5° | 120.0° |
| C29 | C28 | C26 | 121.6° | 120.0° |
| C14 | C3 | C4 | 119.0° | 119.9° |
| C3 | C14 | C13 | 120.9° | 120.1° |
| C3 | C14 | H17 | 119.6° | 120.0° |
| C3 | C4 | O1 | 114.3° | 120.0° |
| C3 | C4 | C11 | 120.0° | 119.9° |
| C7 | C8 | N1 | 110.5° | 108.2° |
| C8 | C7 | C6 | 106.8° | 107.9° |
| C8 | C7 | H3 | 126.6° | 126.0° |
| C7 | C8 | H4 | 124.7° | 125.9° |
| C8 | N1 | N2 | 105.7° | 108.2° |
| N1 | C8 | H4 | 124.8° | 125.9° |
| C7 | C6 | N2 | 105.9° | 107.8° |
| C7 | C6 | C5 | 130.7° | 126.1° |
| C6 | C7 | H3 | 126.6° | 126.0° |
| C14 | C13 | C12 | 119.5° | 120.1° |
| C14 | C13 | H5 | 120.3° | 119.9° |
| C13 | C14 | H17 | 119.6° | 119.9° |
| C4 | O1 | C5 | 118.5° | 117.0° |
| O1 | C4 | C11 | 125.7° | 120.1° |
| O1 | C5 | C6 | 108.8° | 109.5° |
| O1 | C5 | H1 | 109.7° | 109.5° |
| O1 | C5 | H2 | 109.7° | 109.5° |
| C1 | O2 | C15 | 116.1° | 117.0° |
| O2 | C1 | H7 | 109.0° | 109.4° |
| N1 | N2 | C6 | 111.1° | 108.0° |
| N1 | N2 | C9 | 119.0° | 126.0° |
| N2 | C6 | C5 | 123.4° | 126.1° |
| C6 | N2 | C9 | 129.9° | 126.0° |
| C6 | C5 | H1 | 109.6° | 109.5° |
| C6 | C5 | H2 | 109.6° | 109.5° |
| C4 | C11 | C12 | 119.6° | 119.9° |
| C4 | C11 | H15 | 120.2° | 120.0° |
| C38 | C25 | C26 | 118.9° | 119.8° |
| C38 | C25 | C19 | 119.4° | 120.1° |
| C25 | C38 | H39 | 119.4° | 120.0° |
| N2 | C9 | C10 | 112.3° | 109.5° |
| N2 | C9 | H13 | 108.7° | 109.5° |
| N2 | C9 | H14 | 108.7° | 109.5° |
| C13 | C12 | C11 | 120.9° | 120.1° |
| C12 | C13 | H5 | 120.2° | 120.0° |
| C13 | C12 | H16 | 119.6° | 120.0° |
| C9 | C10 | F1 | 111.6° | 109.4° |
| C9 | C10 | F3 | 112.9° | 109.5° |
| C9 | C10 | F2 | 110.6° | 109.5° |
| C10 | C9 | H13 | 108.7° | 109.5° |
| C10 | C9 | H14 | 108.8° | 109.5° |
| C12 | C11 | H15 | 120.2° | 120.0° |
| C11 | C12 | H16 | 119.6° | 119.9° |
| O2 | C15 | N3 | 119.0° | 120.5° |
| O2 | C15 | C18 | 119.2° | 120.5° |
| CL1 | C28 | C26 | 119.8° | 120.0° |
| C28 | C26 | C25 | 119.1° | 120.0° |
| C28 | C26 | C27 | 120.6° | 120.0° |
| C26 | C25 | C19 | 121.6° | 120.1° |
| C25 | C26 | C27 | 120.3° | 120.0° |
| C25 | C19 | C18 | 125.8° | 123.1° |
| C25 | C19 | C20 | 123.0° | 123.0° |
| N3 | C15 | C18 | 121.8° | 119.0° |
| C15 | N3 | C16 | 118.5° | 121.1° |
| C15 | C18 | C19 | 133.4° | 130.0° |
| C15 | C18 | C17 | 114.9° | 117.6° |
| C26 | C27 | H20 | 109.5° | 109.5° |
| C26 | C27 | H21 | 109.5° | 109.5° |
| C26 | C27 | H22 | 109.5° | 109.5° |
| F1 | C10 | F3 | 106.4° | 109.5° |
| F1 | C10 | F2 | 107.1° | 109.6° |
| F3 | C10 | F2 | 108.0° | 109.4° |
| N3 | C16 | N4 | 125.4° | 122.2° |
| N3 | C16 | H18 | 117.3° | 118.9° |
| C18 | C19 | C20 | 111.2° | 113.9° |
| C19 | C18 | C17 | 111.7° | 112.3° |
| C19 | C20 | C21 | 129.2° | 124.5° |
| C19 | C20 | S1 | 112.7° | 111.0° |
| C18 | C17 | N4 | 123.9° | 119.0° |
| C18 | C17 | S1 | 114.8° | 110.2° |
| C23 | C22 | C21 | 106.1° | 106.7° |
| C22 | C23 | C24 | 109.7° | 107.1° |
| C23 | C22 | H6 | 126.9° | 126.6° |
| C22 | C23 | H19 | 125.1° | 126.5° |
| C22 | C21 | C20 | 133.2° | 126.0° |
| C22 | C21 | O3 | 108.8° | 108.1° |
| C21 | C22 | H6 | 127.0° | 126.6° |
| C16 | N4 | C17 | 115.5° | 121.1° |
| N4 | C16 | H18 | 117.3° | 118.9° |
| C21 | C20 | S1 | 118.1° | 124.5° |
| C20 | C21 | O3 | 118.0° | 125.9° |
| C20 | S1 | C17 | 89.5° | 92.6° |
| N4 | C17 | S1 | 121.3° | 130.8° |
| C23 | C24 | O3 | 107.9° | 108.7° |
| C23 | C24 | F4 | 129.7° | 125.6° |
| C24 | C23 | H19 | 125.1° | 126.4° |
| C21 | O3 | C24 | 107.1° | 109.4° |
| O3 | C24 | F4 | 122.5° | 125.7° |
| H1 | C5 | H2 | 109.5° | 109.5° |
| H8 | C2 | H9 | 109.5° | 109.5° |
| H13 | C9 | H14 | 109.5° | 109.4° |
| H20 | C27 | H21 | 109.5° | 109.5° |
| H20 | C27 | H22 | 109.5° | 109.4° |
| H21 | C27 | H22 | 109.5° | 109.5° |
| H23 | C30 | H24 | 109.5° | 109.5° |
| H25 | C31 | H26 | 109.5° | 109.5° |
| H27 | C32 | H28 | 109.5° | 109.5° |
| H29 | C33 | H30 | 109.5° | 109.5° |
| H31 | C34 | H32 | 109.5° | 109.5° |
| H31 | C34 | H33 | 109.5° | 109.5° |
| H32 | C34 | H33 | 109.4° | 109.5° |
| H34 | C35 | H35 | 109.5° | 109.5° |
| H36 | C36 | H37 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C35 | C36 | N5 | H36 | 120.2° | 120.0° |
| C35 | C36 | N5 | H37 | 120.3° | 120.0° |
| C36 | C35 | N6 | H34 | 120.3° | 120.0° |
| C36 | C35 | N6 | H35 | 120.3° | 120.0° |
| C35 | C36 | N5 | C31 | 178.5° | 176.8° |
| C35 | C36 | N5 | C32 | 56.9° | 59.3° |
| C36 | C35 | N6 | C34 | 178.7° | 176.8° |
| C36 | C35 | N6 | C33 | 57.1° | 59.4° |
| C36 | C35 | H34 | H35 | 119.2° | 120.1° |
| C35 | C36 | H36 | H37 | 119.3° | 120.1° |
| N5 | C36 | C35 | N6 | 57.5° | 58.4° |
| C36 | N5 | C31 | C32 | 122.9° | 123.8° |
| C36 | N5 | C31 | C30 | 141.7° | 160.4° |
| C36 | N5 | C32 | C33 | 57.9° | 59.3° |
| C36 | N5 | C31 | H25 | 21.1° | 40.5° |
| C36 | N5 | C31 | H26 | 97.7° | 79.6° |
| C36 | N5 | C32 | H27 | 178.1° | 179.3° |
| C36 | N5 | C32 | H28 | 62.3° | 60.7° |
| N5 | C36 | C35 | H34 | 177.8° | 61.6° |
| N5 | C36 | C35 | H35 | 62.8° | 178.3° |
| N5 | C36 | H36 | H37 | 119.3° | 120.0° |
| C35 | N6 | C34 | C33 | 123.1° | 123.7° |
| C35 | N6 | C33 | C32 | 57.9° | 59.3° |
| C35 | N6 | C33 | H29 | 178.0° | 179.3° |
| C35 | N6 | C33 | H30 | 62.3° | 60.6° |
| C35 | N6 | C34 | H31 | 180.0° | 176.2° |
| C35 | N6 | C34 | H32 | 60.0° | 56.2° |
| C35 | N6 | C34 | H33 | 60.0° | 63.7° |
| N6 | C35 | H34 | H35 | 119.2° | 119.9° |
| N6 | C35 | C36 | H36 | 177.8° | 61.5° |
| N6 | C35 | C36 | H37 | 62.7° | 178.4° |
| N5 | C31 | C30 | H25 | 120.6° | 119.9° |
| N5 | C31 | C30 | H26 | 120.6° | 120.0° |
| N5 | C31 | C30 | O4 | 92.7° | 64.7° |
| C31 | N5 | C32 | C33 | 177.3° | 176.8° |
| N5 | C31 | C30 | H23 | 27.4° | 55.3° |
| N5 | C31 | C30 | H24 | 147.3° | 175.3° |
| N5 | C31 | H25 | H26 | 118.1° | 120.0° |
| C31 | N5 | C32 | H27 | 57.1° | 56.8° |
| C31 | N5 | C32 | H28 | 62.5° | 63.2° |
| C31 | N5 | C36 | H36 | 58.3° | 63.2° |
| C31 | N5 | C36 | H37 | 61.2° | 56.8° |
| C30 | C31 | N5 | C32 | 95.4° | 75.8° |
| C31 | C30 | O4 | H23 | 120.1° | 120.0° |
| C31 | C30 | O4 | H24 | 120.0° | 120.0° |
| C31 | C30 | O4 | C29 | 169.4° | 180.0° |
| C31 | C30 | H23 | H24 | 119.8° | 120.0° |
| C30 | C31 | H25 | H26 | 118.1° | 120.0° |
| N5 | C32 | C33 | N6 | 59.3° | 58.4° |
| N5 | C32 | C33 | H27 | 120.2° | 120.0° |
| N5 | C32 | C33 | H28 | 120.2° | 119.9° |
| C32 | N5 | C31 | H25 | 144.0° | 164.3° |
| C32 | N5 | C31 | H26 | 25.3° | 44.2° |
| N5 | C32 | H27 | H28 | 119.3° | 120.0° |
| N5 | C32 | C33 | H29 | 179.5° | 178.3° |
| N5 | C32 | C33 | H30 | 60.8° | 61.6° |
| C32 | N5 | C36 | H36 | 177.1° | 60.7° |
| C32 | N5 | C36 | H37 | 63.4° | 179.3° |
| C34 | N6 | C33 | C32 | 177.7° | 176.8° |
| C34 | N6 | C33 | H29 | 57.6° | 56.9° |
| C34 | N6 | C33 | H30 | 62.1° | 63.2° |
| N6 | C34 | H31 | H32 | 120.0° | 120.0° |
| N6 | C34 | H31 | H33 | 120.0° | 120.0° |
| N6 | C34 | H32 | H33 | 120.0° | 120.0° |
| C34 | N6 | C35 | H34 | 58.4° | 63.2° |
| C34 | N6 | C35 | H35 | 61.1° | 56.8° |
| N6 | C33 | C32 | H29 | 120.2° | 119.9° |
| N6 | C33 | C32 | H30 | 120.2° | 120.0° |
| N6 | C33 | C32 | H27 | 179.6° | 178.4° |
| N6 | C33 | C32 | H28 | 60.9° | 61.5° |
| N6 | C33 | H29 | H30 | 119.5° | 120.1° |
| C33 | N6 | C34 | H31 | 56.9° | 60.0° |
| C33 | N6 | C34 | H32 | 176.9° | 180.0° |
| C33 | N6 | C34 | H33 | 63.1° | 60.0° |
| C33 | N6 | C35 | H34 | 177.4° | 60.7° |
| C33 | N6 | C35 | H35 | 63.2° | 179.4° |
| C30 | O4 | C29 | C37 | 23.4° | 0.0° |
| C30 | O4 | C29 | C28 | 158.0° | 180.0° |
| O4 | C30 | H23 | H24 | 119.8° | 120.0° |
| O4 | C30 | C31 | H25 | 146.7° | 55.2° |
| O4 | C30 | C31 | H26 | 28.0° | 175.3° |
| C33 | C32 | H27 | H28 | 119.4° | 120.1° |
| C32 | C33 | H29 | H30 | 119.5° | 120.0° |
| O6 | C39 | C1 | C2 | 66.1° | 115.0° |
| O6 | C39 | O5 | C1 | 177.5° | 180.0° |
| O6 | C39 | C1 | O2 | 172.5° | 5.0° |
| O6 | C39 | C1 | H7 | 51.7° | 124.9° |
| O6 | C39 | O5 | H11 | 0.0° | 0.1° |
| O4 | C29 | C37 | C28 | 178.5° | 180.0° |
| O4 | C29 | C37 | C38 | 179.1° | 179.7° |
| O4 | C29 | C28 | CL1 | 1.4° | 0.0° |
| O4 | C29 | C28 | C26 | 179.0° | 180.0° |
| C29 | O4 | C30 | H23 | 49.4° | 60.0° |
| C29 | O4 | C30 | H24 | 70.5° | 60.0° |
| O4 | C29 | C37 | H38 | 0.9° | 0.0° |
| C3 | C2 | C1 | H8 | 120.5° | 120.0° |
| C3 | C2 | C1 | H9 | 120.5° | 120.0° |
| C3 | C2 | C1 | C39 | 176.4° | 175.0° |
| C2 | C3 | C14 | C4 | 176.8° | 180.0° |
| C2 | C3 | C14 | C13 | 178.8° | 179.5° |
| C2 | C3 | C4 | O1 | 1.8° | 0.2° |
| C3 | C2 | C1 | O2 | 59.9° | 65.0° |
| C2 | C3 | C4 | C11 | 178.6° | 180.0° |
| C3 | C2 | C1 | H7 | 58.7° | 55.0° |
| C3 | C2 | H8 | H9 | 118.4° | 120.0° |
| C2 | C3 | C14 | H17 | 1.2° | 0.0° |
| C2 | C1 | C39 | O5 | 116.2° | 65.0° |
| C2 | C1 | C39 | O2 | 121.4° | 120.0° |
| C2 | C1 | C39 | H7 | 117.9° | 120.1° |
| C1 | C2 | C3 | C14 | 95.0° | 95.0° |
| C1 | C2 | C3 | C4 | 81.7° | 84.9° |
| C2 | C1 | O2 | H7 | 118.3° | 120.0° |
| C2 | C1 | O2 | C15 | 172.6° | 150.0° |
| C1 | C2 | H8 | H9 | 118.5° | 120.0° |
| O5 | C39 | C1 | O2 | 5.2° | 175.0° |
| O5 | C39 | C1 | H7 | 125.9° | 55.1° |
| C39 | C1 | O2 | H7 | 120.2° | 120.0° |
| C39 | C1 | O2 | C15 | 66.0° | 90.0° |
| C39 | C1 | C2 | H8 | 63.1° | 55.1° |
| C39 | C1 | C2 | H9 | 55.9° | 65.0° |
| C1 | C39 | O5 | H11 | 177.5° | 180.0° |
| C29 | C37 | C38 | H38 | 180.0° | 179.7° |
| C29 | C37 | C38 | C25 | 1.8° | 0.2° |
| C37 | C29 | C28 | CL1 | 179.9° | 180.0° |
| C37 | C29 | C28 | C26 | 0.4° | 0.0° |
| C29 | C37 | C38 | H39 | 178.2° | 180.0° |
| C38 | C37 | C29 | C28 | 0.6° | 0.2° |
| C37 | C38 | C25 | H39 | 180.0° | 179.7° |
| C37 | C38 | C25 | C26 | 2.8° | 0.0° |
| C37 | C38 | C25 | C19 | 179.2° | 180.0° |
| C29 | C28 | CL1 | C26 | 179.6° | 180.0° |
| C29 | C28 | C26 | C25 | 1.4° | 0.3° |
| C29 | C28 | C26 | C27 | 179.8° | 180.0° |
| C28 | C29 | C37 | H38 | 179.4° | 180.0° |
| C3 | C14 | C13 | H17 | 180.0° | 179.5° |
| C14 | C3 | C4 | O1 | 178.6° | 179.7° |
| C14 | C3 | C4 | C11 | 1.9° | 0.0° |
| C3 | C14 | C13 | C12 | 2.4° | 0.8° |
| C3 | C14 | C13 | H5 | 177.6° | 179.7° |
| C14 | C3 | C2 | H8 | 25.5° | 145.0° |
| C14 | C3 | C2 | H9 | 144.5° | 25.0° |
| C4 | C3 | C14 | C13 | 2.0° | 0.5° |
| C3 | C4 | O1 | C11 | 179.5° | 179.7° |
| C3 | C4 | O1 | C5 | 176.7° | 179.7° |
| C3 | C4 | C11 | C12 | 2.1° | 0.3° |
| C4 | C3 | C2 | H8 | 157.8° | 35.0° |
| C4 | C3 | C2 | H9 | 38.8° | 155.0° |
| C3 | C4 | C11 | H15 | 177.9° | 179.7° |
| C4 | C3 | C14 | H17 | 178.0° | 180.0° |
| C7 | C8 | N1 | H4 | 180.0° | 180.0° |
| C8 | C7 | C6 | H3 | 180.0° | 179.9° |
| C7 | C8 | N1 | N2 | 0.4° | 0.0° |
| C8 | C7 | C6 | N2 | 1.3° | 0.1° |
| C8 | C7 | C6 | C5 | 179.2° | 180.0° |
| N1 | C8 | C7 | C6 | 1.1° | 0.0° |
| C8 | N1 | N2 | C6 | 0.4° | 0.1° |
| C8 | N1 | N2 | C9 | 179.7° | 180.0° |
| N1 | C8 | C7 | H3 | 178.9° | 179.9° |
| C7 | C6 | C5 | O1 | 7.6° | 0.0° |
| C7 | C6 | N2 | N1 | 1.1° | 0.1° |
| C7 | C6 | N2 | C5 | 179.5° | 179.9° |
| C7 | C6 | N2 | C9 | 179.7° | 180.0° |
| C7 | C6 | C5 | H1 | 127.5° | 120.0° |
| C7 | C6 | C5 | H2 | 112.3° | 120.0° |
| C6 | C7 | C8 | H4 | 178.9° | 180.0° |
| C14 | C13 | C12 | H5 | 180.0° | 179.5° |
| C14 | C13 | C12 | C11 | 2.7° | 0.5° |
| C14 | C13 | C12 | H16 | 177.3° | 180.0° |
| C4 | O1 | C5 | C6 | 172.3° | 180.0° |
| O1 | C4 | C11 | C12 | 178.4° | 180.0° |
| C4 | O1 | C5 | H1 | 67.9° | 60.0° |
| C4 | O1 | C5 | H2 | 52.4° | 60.0° |
| O1 | C4 | C11 | H15 | 1.6° | 0.0° |
| O1 | C5 | C6 | N2 | 173.0° | 179.9° |
| O1 | C5 | C6 | H1 | 119.9° | 120.0° |
| O1 | C5 | C6 | H2 | 119.9° | 120.0° |
| C5 | O1 | C4 | C11 | 2.8° | 0.0° |
| O1 | C5 | H1 | H2 | 120.4° | 120.0° |
| C1 | O2 | C15 | N3 | 8.1° | 0.0° |
| C1 | O2 | C15 | C18 | 170.5° | 180.0° |
| O2 | C1 | C2 | H8 | 60.6° | 175.0° |
| O2 | C1 | C2 | H9 | 179.6° | 55.0° |
| N1 | N2 | C6 | C9 | 179.2° | 179.9° |
| N1 | N2 | C6 | C5 | 179.4° | 180.0° |
| N1 | N2 | C9 | C10 | 81.0° | 90.1° |
| N2 | N1 | C8 | H4 | 179.6° | 179.9° |
| N1 | N2 | C9 | H13 | 39.5° | 29.9° |
| N1 | N2 | C9 | H14 | 158.6° | 149.9° |
| C6 | N2 | C9 | C10 | 99.9° | 90.0° |
| N2 | C6 | C5 | H1 | 53.1° | 60.1° |
| N2 | C6 | C5 | H2 | 67.1° | 59.9° |
| N2 | C6 | C7 | H3 | 178.7° | 180.0° |
| C6 | N2 | C9 | H13 | 139.7° | 150.0° |
| C6 | N2 | C9 | H14 | 20.5° | 30.0° |
| C5 | C6 | N2 | C9 | 0.1° | 0.1° |
| C6 | C5 | H1 | H2 | 120.3° | 120.0° |
| C5 | C6 | C7 | H3 | 0.8° | 0.1° |
| C4 | C11 | C12 | C13 | 2.5° | 0.0° |
| C4 | C11 | C12 | H15 | 180.0° | 180.0° |
| C4 | C11 | C12 | H16 | 177.5° | 179.4° |
| C38 | C25 | C26 | C28 | 2.6° | 0.3° |
| C38 | C25 | C26 | C19 | 176.3° | 179.9° |
| C38 | C25 | C26 | C27 | 178.7° | 180.0° |
| C38 | C25 | C19 | C18 | 66.5° | 90.0° |
| C38 | C25 | C19 | C20 | 111.9° | 90.0° |
| C25 | C38 | C37 | H38 | 178.1° | 180.0° |
| N2 | C9 | C10 | H13 | 120.4° | 120.0° |
| N2 | C9 | C10 | H14 | 120.4° | 120.0° |
| N2 | C9 | C10 | F1 | 65.8° | 60.0° |
| N2 | C9 | C10 | F3 | 174.5° | 60.0° |
| N2 | C9 | C10 | F2 | 53.4° | 180.0° |
| N2 | C9 | H13 | H14 | 118.7° | 120.0° |
| C13 | C12 | C11 | H16 | 180.0° | 179.4° |
| C13 | C12 | C11 | H15 | 177.5° | 180.0° |
| C12 | C13 | C14 | H17 | 177.6° | 179.7° |
| C9 | C10 | F1 | F3 | 123.5° | 120.0° |
| C9 | C10 | F1 | F2 | 121.2° | 120.0° |
| C9 | C10 | F3 | F2 | 122.6° | 120.0° |
| C10 | C9 | H13 | H14 | 118.7° | 120.0° |
| C11 | C12 | C13 | H5 | 177.3° | 180.0° |
| O2 | C15 | N3 | C18 | 178.5° | 180.0° |
| O2 | C15 | N3 | C16 | 178.0° | 180.0° |
| O2 | C15 | C18 | C19 | 2.2° | 0.0° |
| O2 | C15 | C18 | C17 | 178.8° | 180.0° |
| C15 | O2 | C1 | H7 | 54.3° | 30.0° |
| CL1 | C28 | C26 | C25 | 179.1° | 179.7° |
| CL1 | C28 | C26 | C27 | 0.3° | 0.0° |
| C28 | C26 | C25 | C27 | 178.8° | 179.7° |
| C28 | C26 | C25 | C19 | 178.9° | 179.7° |
| C28 | C26 | C27 | H20 | 90.6° | 90.0° |
| C28 | C26 | C27 | H21 | 149.4° | 150.0° |
| C28 | C26 | C27 | H22 | 29.4° | 30.0° |
| C26 | C25 | C19 | C18 | 117.3° | 90.0° |
| C26 | C25 | C19 | C20 | 64.4° | 90.0° |
| C25 | C26 | C27 | H20 | 90.6° | 90.3° |
| C25 | C26 | C27 | H21 | 29.4° | 29.7° |
| C25 | C26 | C27 | H22 | 149.4° | 149.7° |
| C26 | C25 | C38 | H39 | 177.2° | 179.7° |
| C25 | C19 | C18 | C15 | 0.6° | 0.1° |
| C19 | C25 | C26 | C27 | 2.4° | 0.1° |
| C25 | C19 | C18 | C20 | 178.5° | 180.0° |
| C25 | C19 | C18 | C17 | 179.8° | 180.0° |
| C25 | C19 | C20 | C21 | 3.9° | 0.0° |
| C25 | C19 | C20 | S1 | 179.2° | 179.9° |
| C19 | C25 | C38 | H39 | 0.8° | 0.3° |
| N3 | C15 | C18 | C19 | 179.3° | 180.0° |
| N3 | C15 | C18 | C17 | 0.2° | 0.1° |
| C15 | N3 | C16 | N4 | 1.2° | 0.0° |
| C15 | N3 | C16 | H18 | 178.8° | 179.9° |
| C18 | C15 | N3 | C16 | 0.6° | 0.1° |
| C15 | C18 | C19 | C17 | 179.1° | 180.0° |
| C15 | C18 | C19 | C20 | 179.2° | 180.0° |
| C15 | C18 | C17 | N4 | 0.5° | 0.1° |
| C15 | C18 | C17 | S1 | 179.8° | 180.0° |
| C26 | C27 | H20 | H21 | 120.0° | 120.0° |
| C26 | C27 | H20 | H22 | 120.0° | 120.0° |
| C26 | C27 | H21 | H22 | 120.0° | 120.1° |
| F1 | C10 | F3 | F2 | 114.7° | 120.1° |
| F1 | C10 | C9 | H13 | 54.6° | 180.0° |
| F1 | C10 | C9 | H14 | 173.8° | 60.1° |
| F3 | C10 | C9 | H13 | 65.1° | 60.0° |
| F3 | C10 | C9 | H14 | 54.1° | 180.0° |
| F2 | C10 | C9 | H13 | 173.8° | 60.0° |
| F2 | C10 | C9 | H14 | 67.0° | 60.0° |
| N3 | C16 | N4 | H18 | 180.0° | 180.0° |
| N3 | C16 | N4 | C17 | 0.9° | 0.0° |
| C18 | C19 | C20 | C21 | 174.7° | 180.0° |
| C18 | C19 | C20 | S1 | 2.2° | 0.1° |
| C19 | C18 | C17 | N4 | 179.8° | 180.0° |
| C19 | C18 | C17 | S1 | 0.5° | 0.1° |
| C20 | C19 | C18 | C17 | 1.7° | 0.0° |
| C19 | C20 | C21 | C22 | 10.0° | 179.6° |
| C19 | C20 | C21 | S1 | 176.7° | 179.9° |
| C19 | C20 | S1 | C17 | 1.6° | 0.1° |
| C19 | C20 | C21 | O3 | 173.6° | 0.1° |
| C18 | C17 | N4 | C16 | 0.0° | 0.1° |
| C18 | C17 | S1 | C20 | 0.6° | 0.1° |
| C18 | C17 | N4 | S1 | 179.7° | 179.9° |
| C23 | C22 | C21 | H6 | 180.0° | 180.0° |
| C23 | C22 | C21 | C20 | 177.8° | 180.0° |
| C22 | C23 | C24 | H19 | 180.0° | 179.8° |
| C23 | C22 | C21 | O3 | 5.6° | 0.3° |
| C22 | C23 | C24 | O3 | 2.4° | 0.0° |
| C22 | C23 | C24 | F4 | 176.9° | 179.9° |
| C22 | C21 | C20 | O3 | 176.4° | 179.7° |
| C22 | C21 | C20 | S1 | 166.7° | 0.2° |
| C21 | C22 | C23 | C24 | 2.0° | 0.2° |
| C22 | C21 | O3 | C24 | 7.1° | 0.2° |
| C21 | C22 | C23 | H19 | 178.0° | 180.0° |
| C16 | N4 | C17 | S1 | 179.6° | 180.0° |
| C21 | C20 | S1 | C17 | 175.6° | 180.0° |
| C20 | C21 | O3 | C24 | 175.7° | 180.0° |
| C20 | C21 | C22 | H6 | 2.2° | 0.0° |
| C20 | S1 | C17 | N4 | 179.1° | 180.0° |
| S1 | C20 | C21 | O3 | 9.7° | 180.0° |
| C17 | N4 | C16 | H18 | 179.1° | 179.9° |
| C23 | C24 | O3 | C21 | 5.8° | 0.1° |
| C23 | C24 | O3 | F4 | 179.4° | 179.9° |
| C24 | C23 | C22 | H6 | 178.0° | 179.9° |
| C21 | O3 | C24 | F4 | 173.5° | 180.0° |
| O3 | C21 | C22 | H6 | 174.4° | 179.8° |
| O3 | C24 | C23 | H19 | 177.6° | 179.8° |
| F4 | C24 | C23 | H19 | 3.1° | 0.1° |
| H3 | C7 | C8 | H4 | 1.1° | 0.1° |
| H5 | C13 | C12 | H16 | 2.7° | 0.6° |
| H5 | C13 | C14 | H17 | 2.4° | 0.3° |
| H6 | C22 | C23 | H19 | 2.0° | 0.1° |
| H7 | C1 | C2 | H8 | 179.2° | 65.0° |
| H7 | C1 | C2 | H9 | 61.8° | 174.9° |
| H15 | C11 | C12 | H16 | 2.5° | 0.6° |
| H20 | C27 | H21 | H22 | 120.0° | 119.9° |
| H23 | C30 | C31 | H25 | 93.3° | 175.2° |
| H23 | C30 | C31 | H26 | 148.0° | 64.7° |
| H24 | C30 | C31 | H25 | 26.7° | 64.8° |
| H24 | C30 | C31 | H26 | 92.1° | 55.3° |
| H27 | C32 | C33 | H29 | 60.3° | 61.7° |
| H27 | C32 | C33 | H30 | 59.4° | 58.4° |
| H28 | C32 | C33 | H29 | 59.3° | 58.4° |
| H28 | C32 | C33 | H30 | 179.0° | 178.5° |
| H31 | C34 | H32 | H33 | 120.0° | 120.0° |
| H34 | C35 | C36 | H36 | 62.0° | 178.5° |
| H34 | C35 | C36 | H37 | 57.5° | 58.4° |
| H35 | C35 | C36 | H36 | 57.5° | 58.4° |
| H35 | C35 | C36 | H37 | 177.0° | 61.7° |
| H38 | C37 | C38 | H39 | 1.8° | 0.3° |
