Z1E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O50 | S47 | doub | 1.42Å | 1.43Å | |
| C52 | C49 | sing | 1.53Å | 1.47Å | |
| C52 | C51 | sing | 1.53Å | 1.47Å | |
| O48 | S47 | doub | 1.42Å | 1.43Å | |
| O46 | C44 | doub | 1.21Å | 1.22Å | |
| S47 | C49 | sing | 1.81Å | 1.74Å | |
| S47 | N45 | sing | 1.66Å | 1.65Å | |
| C49 | C51 | sing | 1.53Å | 1.47Å | |
| C44 | N45 | sing | 1.35Å | 1.38Å | |
| C44 | C2 | sing | 1.51Å | 1.53Å | |
| C41 | F43 | sing | 1.40Å | 1.36Å | |
| C41 | F42 | sing | 1.40Å | 1.36Å | |
| C41 | C3 | sing | 1.53Å | 1.54Å | |
| C4 | C2 | sing | 1.53Å | 1.50Å | |
| C4 | C3 | sing | 1.53Å | 1.51Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | N5 | sing | 1.47Å | 1.44Å | |
| N5 | C9 | sing | 1.35Å | 1.34Å | |
| C9 | O25 | doub | 1.21Å | 1.23Å | |
| C9 | C8 | sing | 1.51Å | 1.53Å | |
| C8 | C16 | sing | 1.54Å | 1.54Å | |
| C8 | N6 | sing | 1.47Å | 1.47Å | |
| O23 | C7 | doub | 1.21Å | 1.21Å | |
| C16 | C17 | sing | 1.55Å | 1.52Å | |
| C32 | C22 | sing | 1.53Å | 1.53Å | |
| N6 | C7 | sing | 1.35Å | 1.35Å | |
| N6 | C15 | sing | 1.47Å | 1.47Å | |
| C7 | C10 | sing | 1.51Å | 1.53Å | |
| C17 | O18 | sing | 1.43Å | 1.46Å | |
| C17 | C15 | sing | 1.55Å | 1.51Å | |
| C33 | C22 | sing | 1.53Å | 1.53Å | |
| O18 | C11 | sing | 1.36Å | 1.36Å | |
| C22 | C10 | sing | 1.53Å | 1.56Å | |
| C22 | C34 | sing | 1.53Å | 1.53Å | |
| N20 | C11 | doub | 1.32Å | 1.30Å | Aromatic |
| N20 | C30 | sing | 1.33Å | 1.34Å | Aromatic |
| C10 | N13 | sing | 1.46Å | 1.45Å | |
| C11 | C14 | sing | 1.41Å | 1.43Å | Aromatic |
| C30 | C31 | doub | 1.37Å | 1.38Å | Aromatic |
| C36 | O35 | sing | 1.43Å | 1.43Å | |
| N13 | C12 | sing | 1.35Å | 1.35Å | |
| C14 | C24 | doub | 1.40Å | 1.41Å | Aromatic |
| C14 | C19 | sing | 1.42Å | 1.42Å | Aromatic |
| C31 | C19 | sing | 1.41Å | 1.43Å | Aromatic |
| C31 | O35 | sing | 1.36Å | 1.36Å | |
| C24 | C29 | sing | 1.36Å | 1.37Å | Aromatic |
| C19 | C27 | doub | 1.40Å | 1.42Å | Aromatic |
| C29 | CL1 | sing | 1.74Å | 1.74Å | |
| C29 | C28 | doub | 1.39Å | 1.39Å | Aromatic |
| C27 | C28 | sing | 1.36Å | 1.37Å | Aromatic |
| C12 | O21 | sing | 1.35Å | 1.35Å | |
| C12 | O26 | doub | 1.21Å | 1.21Å | |
| O21 | C37 | sing | 1.45Å | 1.49Å | |
| C39 | C37 | sing | 1.53Å | 1.52Å | |
| C40 | C37 | sing | 1.53Å | 1.51Å | |
| C37 | C38 | sing | 1.53Å | 1.51Å | |
| C3 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| N5 | H4 | sing | 0.97Å | 1.00Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| N13 | H7 | sing | 0.97Å | 1.00Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C24 | H13 | sing | 1.08Å | 1.08Å | |
| C27 | H14 | sing | 1.08Å | 1.08Å | |
| C28 | H15 | sing | 1.08Å | 1.08Å | |
| C30 | H16 | sing | 1.08Å | 1.08Å | |
| C32 | H17 | sing | 1.09Å | 1.10Å | |
| C32 | H18 | sing | 1.09Å | 1.10Å | |
| C32 | H19 | sing | 1.09Å | 1.10Å | |
| C33 | H20 | sing | 1.09Å | 1.10Å | |
| C33 | H21 | sing | 1.09Å | 1.10Å | |
| C33 | H22 | sing | 1.09Å | 1.10Å | |
| C34 | H23 | sing | 1.09Å | 1.10Å | |
| C34 | H24 | sing | 1.09Å | 1.10Å | |
| C34 | H25 | sing | 1.09Å | 1.10Å | |
| C36 | H26 | sing | 1.09Å | 1.10Å | |
| C36 | H27 | sing | 1.09Å | 1.10Å | |
| C36 | H28 | sing | 1.09Å | 1.10Å | |
| C38 | H29 | sing | 1.09Å | 1.10Å | |
| C38 | H30 | sing | 1.09Å | 1.10Å | |
| C38 | H31 | sing | 1.09Å | 1.10Å | |
| C39 | H32 | sing | 1.09Å | 1.10Å | |
| C39 | H33 | sing | 1.09Å | 1.10Å | |
| C39 | H34 | sing | 1.09Å | 1.10Å | |
| C40 | H35 | sing | 1.09Å | 1.10Å | |
| C40 | H36 | sing | 1.09Å | 1.10Å | |
| C40 | H37 | sing | 1.09Å | 1.10Å | |
| C41 | H38 | sing | 1.09Å | 1.10Å | |
| N45 | H39 | sing | 0.97Å | 1.00Å | |
| C49 | H40 | sing | 1.09Å | 1.10Å | |
| C51 | H41 | sing | 1.09Å | 1.10Å | |
| C51 | H42 | sing | 1.09Å | 1.10Å | |
| C52 | H43 | sing | 1.09Å | 1.10Å | |
| C52 | H44 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O50 | S47 | O48 | 119.3° | 121.0° |
| O50 | S47 | C49 | 108.9° | 110.6° |
| O50 | S47 | N45 | 109.1° | 104.3° |
| C49 | C52 | C51 | 59.9° | 60.0° |
| C52 | C49 | S47 | 118.6° | 117.5° |
| C52 | C49 | C51 | 60.0° | 60.0° |
| C52 | C49 | H40 | 118.0° | 117.5° |
| C49 | C52 | H43 | 120.0° | 117.5° |
| C49 | C52 | H44 | 120.0° | 117.5° |
| C52 | C51 | C49 | 60.1° | 60.0° |
| C52 | C51 | H41 | 120.0° | 117.5° |
| C52 | C51 | H42 | 120.0° | 117.5° |
| C51 | C52 | H43 | 120.0° | 117.5° |
| C51 | C52 | H44 | 120.0° | 117.5° |
| O48 | S47 | C49 | 109.2° | 110.6° |
| O48 | S47 | N45 | 105.2° | 104.3° |
| O46 | C44 | N45 | 121.3° | 120.0° |
| O46 | C44 | C2 | 121.8° | 120.0° |
| C49 | S47 | N45 | 104.0° | 104.5° |
| S47 | C49 | C51 | 119.0° | 117.5° |
| S47 | C49 | H40 | 113.4° | 115.6° |
| S47 | N45 | C44 | 121.6° | 120.0° |
| S47 | N45 | H39 | 119.2° | 120.1° |
| C51 | C49 | H40 | 118.0° | 117.5° |
| C49 | C51 | H41 | 120.0° | 117.5° |
| C49 | C51 | H42 | 120.0° | 117.5° |
| N45 | C44 | C2 | 116.9° | 120.0° |
| C44 | N45 | H39 | 119.2° | 119.9° |
| C44 | C2 | C4 | 115.8° | 117.5° |
| C44 | C2 | C3 | 119.3° | 117.5° |
| C44 | C2 | N5 | 115.6° | 115.6° |
| F43 | C41 | F42 | 105.3° | 109.5° |
| F43 | C41 | C3 | 109.4° | 109.5° |
| F43 | C41 | H38 | 112.5° | 109.5° |
| F42 | C41 | C3 | 107.2° | 109.5° |
| F42 | C41 | H38 | 112.4° | 109.5° |
| C41 | C3 | C4 | 117.6° | 117.5° |
| C41 | C3 | C2 | 121.3° | 117.5° |
| C41 | C3 | H1 | 115.5° | 115.6° |
| C3 | C41 | H38 | 109.8° | 109.5° |
| C2 | C4 | C3 | 61.3° | 60.0° |
| C4 | C2 | C3 | 59.5° | 60.0° |
| C4 | C2 | N5 | 116.4° | 117.5° |
| C2 | C4 | H2 | 119.8° | 117.5° |
| C2 | C4 | H3 | 119.8° | 117.5° |
| C4 | C3 | C2 | 59.2° | 60.0° |
| C4 | C3 | H1 | 116.0° | 117.5° |
| C3 | C4 | H2 | 119.8° | 117.5° |
| C3 | C4 | H3 | 119.8° | 117.5° |
| C3 | C2 | N5 | 118.5° | 117.5° |
| C2 | C3 | H1 | 115.5° | 117.5° |
| C2 | N5 | C9 | 122.6° | 120.0° |
| C2 | N5 | H4 | 118.7° | 120.0° |
| N5 | C9 | O25 | 123.7° | 120.0° |
| N5 | C9 | C8 | 115.0° | 120.0° |
| C9 | N5 | H4 | 118.7° | 120.0° |
| O25 | C9 | C8 | 121.3° | 120.0° |
| C9 | C8 | C16 | 109.9° | 109.9° |
| C9 | C8 | N6 | 112.4° | 109.8° |
| C9 | C8 | H5 | 110.3° | 110.0° |
| C16 | C8 | N6 | 102.9° | 107.3° |
| C8 | C16 | C17 | 102.0° | 103.0° |
| C16 | C8 | H5 | 110.1° | 109.9° |
| C8 | C16 | H10 | 111.3° | 110.7° |
| C8 | C16 | H11 | 111.3° | 110.6° |
| C8 | N6 | C7 | 122.5° | 125.6° |
| C8 | N6 | C15 | 112.0° | 108.7° |
| N6 | C8 | H5 | 111.0° | 109.9° |
| O23 | C7 | N6 | 121.5° | 120.0° |
| O23 | C7 | C10 | 119.5° | 120.0° |
| C16 | C17 | O18 | 110.8° | 111.0° |
| C16 | C17 | C15 | 103.3° | 101.5° |
| C17 | C16 | H10 | 111.3° | 110.8° |
| C17 | C16 | H11 | 111.3° | 110.6° |
| C16 | C17 | H12 | 110.6° | 111.0° |
| C32 | C22 | C33 | 108.0° | 109.5° |
| C32 | C22 | C10 | 111.7° | 109.5° |
| C32 | C22 | C34 | 109.0° | 109.5° |
| C22 | C32 | H17 | 109.5° | 109.4° |
| C22 | C32 | H18 | 109.5° | 109.5° |
| C22 | C32 | H19 | 109.5° | 109.5° |
| C7 | N6 | C15 | 125.5° | 125.7° |
| N6 | C7 | C10 | 119.0° | 119.9° |
| N6 | C15 | C17 | 101.7° | 104.9° |
| N6 | C15 | H8 | 111.4° | 110.4° |
| N6 | C15 | H9 | 111.4° | 110.4° |
| C7 | C10 | C22 | 113.9° | 109.5° |
| C7 | C10 | N13 | 107.6° | 109.4° |
| C7 | C10 | H6 | 107.0° | 109.4° |
| O18 | C17 | C15 | 109.5° | 111.1° |
| C17 | O18 | C11 | 116.6° | 117.0° |
| O18 | C17 | H12 | 111.6° | 111.0° |
| C17 | C15 | H8 | 111.4° | 110.4° |
| C17 | C15 | H9 | 111.4° | 110.4° |
| C15 | C17 | H12 | 110.7° | 111.0° |
| C33 | C22 | C10 | 110.8° | 109.5° |
| C33 | C22 | C34 | 107.3° | 109.5° |
| C22 | C33 | H20 | 109.5° | 109.5° |
| C22 | C33 | H21 | 109.5° | 109.4° |
| C22 | C33 | H22 | 109.4° | 109.5° |
| O18 | C11 | N20 | 120.1° | 120.1° |
| O18 | C11 | C14 | 115.3° | 120.0° |
| C10 | C22 | C34 | 109.8° | 109.5° |
| C22 | C10 | N13 | 113.3° | 109.5° |
| C22 | C10 | H6 | 106.8° | 109.5° |
| C22 | C34 | H23 | 109.5° | 109.4° |
| C22 | C34 | H24 | 109.5° | 109.5° |
| C22 | C34 | H25 | 109.5° | 109.5° |
| C11 | N20 | C30 | 117.7° | 122.8° |
| N20 | C11 | C14 | 124.6° | 119.9° |
| N20 | C30 | C31 | 125.6° | 121.9° |
| N20 | C30 | H16 | 117.2° | 119.1° |
| C10 | N13 | C12 | 122.6° | 120.0° |
| N13 | C10 | H6 | 108.0° | 109.5° |
| C10 | N13 | H7 | 118.7° | 120.0° |
| C11 | C14 | C24 | 123.1° | 122.0° |
| C11 | C14 | C19 | 116.8° | 118.5° |
| C30 | C31 | C19 | 117.3° | 118.7° |
| C30 | C31 | O35 | 128.1° | 120.7° |
| C31 | C30 | H16 | 117.2° | 119.1° |
| C36 | O35 | C31 | 117.1° | 117.0° |
| O35 | C36 | H26 | 109.5° | 109.5° |
| O35 | C36 | H27 | 109.5° | 109.5° |
| O35 | C36 | H28 | 109.5° | 109.4° |
| N13 | C12 | O21 | 109.3° | 120.0° |
| N13 | C12 | O26 | 124.8° | 120.0° |
| C12 | N13 | H7 | 118.7° | 120.0° |
| C24 | C14 | C19 | 120.1° | 119.4° |
| C14 | C24 | C29 | 118.9° | 119.5° |
| C14 | C24 | H13 | 120.6° | 120.2° |
| C14 | C19 | C31 | 118.1° | 118.3° |
| C14 | C19 | C27 | 118.0° | 119.5° |
| C19 | C31 | O35 | 114.7° | 120.6° |
| C31 | C19 | C27 | 123.9° | 122.2° |
| C24 | C29 | CL1 | 118.6° | 119.5° |
| C24 | C29 | C28 | 122.4° | 121.0° |
| C29 | C24 | H13 | 120.6° | 120.3° |
| C19 | C27 | C28 | 120.8° | 119.5° |
| C19 | C27 | H14 | 119.6° | 120.3° |
| CL1 | C29 | C28 | 119.0° | 119.5° |
| C29 | C28 | C27 | 119.8° | 120.9° |
| C29 | C28 | H15 | 120.1° | 119.5° |
| C28 | C27 | H14 | 119.6° | 120.2° |
| C27 | C28 | H15 | 120.1° | 119.5° |
| O21 | C12 | O26 | 125.9° | 120.0° |
| C12 | O21 | C37 | 122.1° | 117.0° |
| O21 | C37 | C39 | 111.3° | 109.5° |
| O21 | C37 | C40 | 101.7° | 109.4° |
| O21 | C37 | C38 | 111.0° | 109.5° |
| C39 | C37 | C40 | 110.4° | 109.5° |
| C39 | C37 | C38 | 111.4° | 109.5° |
| C37 | C39 | H32 | 109.5° | 109.5° |
| C37 | C39 | H33 | 109.5° | 109.5° |
| C37 | C39 | H34 | 109.4° | 109.5° |
| C40 | C37 | C38 | 110.6° | 109.5° |
| C37 | C40 | H35 | 109.5° | 109.5° |
| C37 | C40 | H36 | 109.5° | 109.5° |
| C37 | C40 | H37 | 109.5° | 109.5° |
| C37 | C38 | H29 | 109.5° | 109.5° |
| C37 | C38 | H30 | 109.5° | 109.5° |
| C37 | C38 | H31 | 109.4° | 109.4° |
| H2 | C4 | H3 | 109.5° | 115.5° |
| H8 | C15 | H9 | 109.5° | 110.3° |
| H10 | C16 | H11 | 109.5° | 110.8° |
| H17 | C32 | H18 | 109.5° | 109.5° |
| H17 | C32 | H19 | 109.4° | 109.5° |
| H18 | C32 | H19 | 109.5° | 109.5° |
| H20 | C33 | H21 | 109.5° | 109.5° |
| H20 | C33 | H22 | 109.5° | 109.5° |
| H21 | C33 | H22 | 109.5° | 109.5° |
| H23 | C34 | H24 | 109.5° | 109.5° |
| H23 | C34 | H25 | 109.4° | 109.5° |
| H24 | C34 | H25 | 109.5° | 109.5° |
| H26 | C36 | H27 | 109.5° | 109.5° |
| H26 | C36 | H28 | 109.5° | 109.5° |
| H27 | C36 | H28 | 109.5° | 109.5° |
| H29 | C38 | H30 | 109.5° | 109.5° |
| H29 | C38 | H31 | 109.5° | 109.5° |
| H30 | C38 | H31 | 109.5° | 109.5° |
| H32 | C39 | H33 | 109.5° | 109.4° |
| H32 | C39 | H34 | 109.5° | 109.5° |
| H33 | C39 | H34 | 109.5° | 109.5° |
| H35 | C40 | H36 | 109.4° | 109.5° |
| H35 | C40 | H37 | 109.5° | 109.5° |
| H36 | C40 | H37 | 109.5° | 109.5° |
| H41 | C51 | H42 | 109.5° | 115.5° |
| H43 | C52 | H44 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O50 | S47 | C49 | C52 | 56.1° | 142.0° |
| O50 | S47 | O48 | C49 | 126.1° | 131.5° |
| O50 | S47 | O48 | N45 | 122.8° | 116.7° |
| O50 | S47 | C49 | N45 | 116.3° | 111.7° |
| O50 | S47 | C49 | C51 | 125.7° | 73.4° |
| O50 | S47 | N45 | C44 | 64.1° | 178.9° |
| O50 | S47 | N45 | H39 | 115.8° | 1.1° |
| O50 | S47 | C49 | H40 | 88.8° | 72.3° |
| C49 | C52 | C51 | H43 | 109.4° | 107.5° |
| C49 | C52 | C51 | H44 | 109.4° | 107.5° |
| C52 | C49 | S47 | O48 | 75.7° | 5.3° |
| C52 | C49 | S47 | C51 | 69.6° | 68.6° |
| C52 | C49 | S47 | H40 | 144.9° | 145.7° |
| C52 | C49 | S47 | N45 | 172.4° | 106.4° |
| C52 | C49 | C51 | H40 | 107.9° | 107.5° |
| C49 | C52 | C51 | H41 | 109.5° | 107.5° |
| C49 | C52 | C51 | H42 | 109.5° | 107.5° |
| C49 | C52 | H43 | H44 | 144.8° | 145.7° |
| C52 | C51 | H41 | H42 | 144.7° | 145.7° |
| C51 | C52 | H43 | H44 | 144.8° | 145.7° |
| O48 | S47 | C49 | N45 | 111.9° | 111.6° |
| O48 | S47 | C49 | C51 | 6.1° | 63.4° |
| O48 | S47 | N45 | C44 | 64.9° | 51.1° |
| O48 | S47 | N45 | H39 | 115.1° | 128.9° |
| O48 | S47 | C49 | H40 | 139.4° | 151.0° |
| O46 | C44 | N45 | S47 | 0.1° | 5.0° |
| O46 | C44 | N45 | C2 | 179.6° | 180.0° |
| O46 | C44 | C2 | C4 | 33.5° | 44.1° |
| O46 | C44 | C2 | C3 | 34.4° | 24.5° |
| O46 | C44 | C2 | N5 | 174.6° | 170.2° |
| O46 | C44 | N45 | H39 | 179.9° | 175.0° |
| S47 | C49 | C51 | H40 | 144.0° | 145.0° |
| C49 | S47 | N45 | C44 | 179.7° | 65.0° |
| C49 | S47 | N45 | H39 | 0.3° | 115.0° |
| S47 | C49 | C51 | H41 | 1.4° | 145.0° |
| S47 | C49 | C51 | H42 | 142.4° | 0.0° |
| S47 | C49 | C52 | H43 | 0.6° | 0.0° |
| S47 | C49 | C52 | H44 | 141.8° | 145.0° |
| N45 | S47 | C49 | C51 | 118.0° | 175.0° |
| S47 | N45 | C44 | H39 | 180.0° | 180.0° |
| S47 | N45 | C44 | C2 | 179.7° | 175.0° |
| N45 | S47 | C49 | H40 | 27.5° | 39.3° |
| C49 | C51 | H41 | H42 | 144.7° | 145.6° |
| N45 | C44 | C2 | C4 | 146.2° | 135.9° |
| N45 | C44 | C2 | C3 | 145.9° | 155.5° |
| N45 | C44 | C2 | N5 | 5.0° | 9.7° |
| C44 | C2 | C3 | C41 | 1.2° | 0.0° |
| C44 | C2 | C4 | C3 | 110.2° | 107.5° |
| C44 | C2 | C4 | N5 | 140.8° | 145.0° |
| C44 | C2 | C3 | N5 | 150.1° | 145.1° |
| C44 | C2 | N5 | C9 | 98.0° | 89.6° |
| C44 | C2 | C3 | H1 | 149.2° | 145.0° |
| C44 | C2 | C4 | H2 | 140.0° | 145.0° |
| C44 | C2 | C4 | H3 | 0.4° | 0.0° |
| C44 | C2 | N5 | H4 | 82.0° | 90.4° |
| C2 | C44 | N45 | H39 | 0.2° | 5.0° |
| F43 | C41 | F42 | C3 | 116.5° | 120.0° |
| F43 | C41 | F42 | H38 | 122.8° | 120.0° |
| F43 | C41 | C3 | H38 | 123.9° | 120.0° |
| F43 | C41 | C3 | C4 | 98.3° | 111.4° |
| F43 | C41 | C3 | C2 | 167.3° | 180.0° |
| F43 | C41 | C3 | H1 | 44.6° | 34.4° |
| F42 | C41 | C3 | H38 | 122.4° | 120.0° |
| F42 | C41 | C3 | C4 | 147.9° | 128.6° |
| F42 | C41 | C3 | C2 | 78.9° | 60.0° |
| F42 | C41 | C3 | H1 | 69.1° | 85.6° |
| C41 | C3 | C2 | C4 | 105.6° | 107.5° |
| C41 | C3 | C4 | H1 | 142.7° | 145.1° |
| C41 | C3 | C2 | H1 | 148.0° | 145.0° |
| C41 | C3 | C2 | N5 | 148.9° | 145.0° |
| C41 | C3 | C4 | H2 | 138.4° | 145.1° |
| C41 | C3 | C4 | H3 | 2.0° | 0.0° |
| C2 | C4 | C3 | H2 | 109.8° | 107.5° |
| C2 | C4 | C3 | H3 | 109.8° | 107.5° |
| C4 | C2 | C3 | N5 | 105.5° | 107.5° |
| C4 | C2 | N5 | C9 | 121.1° | 124.7° |
| C2 | C4 | C3 | H1 | 105.5° | 107.5° |
| C2 | C4 | H2 | H3 | 144.0° | 145.6° |
| C4 | C2 | N5 | H4 | 58.9° | 55.3° |
| C3 | C4 | H2 | H3 | 144.0° | 145.8° |
| C4 | C3 | C41 | H38 | 25.6° | 8.6° |
| C3 | C2 | N5 | C9 | 53.2° | 56.1° |
| C3 | C2 | N5 | H4 | 126.8° | 123.8° |
| C2 | C3 | C41 | H38 | 43.5° | 60.0° |
| C2 | N5 | C9 | H4 | 180.0° | 180.0° |
| C2 | N5 | C9 | O25 | 30.9° | 4.8° |
| C2 | N5 | C9 | C8 | 148.8° | 175.2° |
| N5 | C2 | C3 | H1 | 0.9° | 0.1° |
| N5 | C2 | C4 | H2 | 0.8° | 0.0° |
| N5 | C2 | C4 | H3 | 141.2° | 145.0° |
| N5 | C9 | O25 | C8 | 179.7° | 180.0° |
| N5 | C9 | C8 | C16 | 103.7° | 61.5° |
| N5 | C9 | C8 | N6 | 142.3° | 179.3° |
| N5 | C9 | C8 | H5 | 17.8° | 59.7° |
| O25 | C9 | C8 | C16 | 76.6° | 118.5° |
| O25 | C9 | C8 | N6 | 37.4° | 0.7° |
| O25 | C9 | N5 | H4 | 149.1° | 175.2° |
| O25 | C9 | C8 | H5 | 161.9° | 120.4° |
| C9 | C8 | C16 | N6 | 119.9° | 119.4° |
| C9 | C8 | C16 | H5 | 121.7° | 121.2° |
| C9 | C8 | N6 | H5 | 124.0° | 121.2° |
| C9 | C8 | C16 | C17 | 150.4° | 97.4° |
| C9 | C8 | N6 | C7 | 53.8° | 59.6° |
| C9 | C8 | N6 | C15 | 126.0° | 120.7° |
| C8 | C9 | N5 | H4 | 31.2° | 4.7° |
| C9 | C8 | C16 | H10 | 31.6° | 21.1° |
| C9 | C8 | C16 | H11 | 90.8° | 144.4° |
| C16 | C8 | N6 | H5 | 117.8° | 119.4° |
| C8 | C16 | C17 | H10 | 118.8° | 118.4° |
| C8 | C16 | C17 | H11 | 118.8° | 118.2° |
| C16 | C8 | N6 | C7 | 172.0° | 179.0° |
| C16 | C8 | N6 | C15 | 7.7° | 1.3° |
| C8 | C16 | C17 | O18 | 74.7° | 153.5° |
| C8 | C16 | C17 | C15 | 42.5° | 35.4° |
| C8 | C16 | H10 | H11 | 123.5° | 123.2° |
| C8 | C16 | C17 | H12 | 161.1° | 82.6° |
| C8 | N6 | C7 | O23 | 1.7° | 4.9° |
| N6 | C8 | C16 | C17 | 30.5° | 22.0° |
| C8 | N6 | C7 | C15 | 179.7° | 179.6° |
| C8 | N6 | C7 | C10 | 178.8° | 175.1° |
| C8 | N6 | C15 | C17 | 18.3° | 24.4° |
| C8 | N6 | C15 | H8 | 137.0° | 94.5° |
| C8 | N6 | C15 | H9 | 100.4° | 143.4° |
| N6 | C8 | C16 | H10 | 88.3° | 140.5° |
| N6 | C8 | C16 | H11 | 149.3° | 96.2° |
| O23 | C7 | N6 | C10 | 179.5° | 180.0° |
| O23 | C7 | N6 | C15 | 178.5° | 174.7° |
| O23 | C7 | C10 | C22 | 69.2° | 84.9° |
| O23 | C7 | C10 | N13 | 57.2° | 35.1° |
| O23 | C7 | C10 | H6 | 173.1° | 155.1° |
| C16 | C17 | C15 | N6 | 37.3° | 37.1° |
| C16 | C17 | O18 | C15 | 113.3° | 112.1° |
| C16 | C17 | O18 | H12 | 123.7° | 123.9° |
| C16 | C17 | C15 | H12 | 118.5° | 118.0° |
| C16 | C17 | O18 | C11 | 93.0° | 150.0° |
| C17 | C16 | C8 | H5 | 87.9° | 141.4° |
| C16 | C17 | C15 | H8 | 156.0° | 81.7° |
| C16 | C17 | C15 | H9 | 81.5° | 156.1° |
| C17 | C16 | H10 | H11 | 123.5° | 123.2° |
| C32 | C22 | C10 | C7 | 48.7° | 179.6° |
| C32 | C22 | C33 | C10 | 122.7° | 120.0° |
| C32 | C22 | C33 | C34 | 117.4° | 120.0° |
| C32 | C22 | C10 | C34 | 121.0° | 120.0° |
| C32 | C22 | C10 | N13 | 74.6° | 59.7° |
| C32 | C22 | C10 | H6 | 166.6° | 60.4° |
| C22 | C32 | H17 | H18 | 120.0° | 120.0° |
| C22 | C32 | H17 | H19 | 120.0° | 120.0° |
| C22 | C32 | H18 | H19 | 120.0° | 120.0° |
| C32 | C22 | C33 | H20 | 180.0° | 180.0° |
| C32 | C22 | C33 | H21 | 60.0° | 60.0° |
| C32 | C22 | C33 | H22 | 60.0° | 60.0° |
| C32 | C22 | C34 | H23 | 180.0° | 55.3° |
| C32 | C22 | C34 | H24 | 60.0° | 64.7° |
| C32 | C22 | C34 | H25 | 60.0° | 175.2° |
| C7 | N6 | C15 | C17 | 161.9° | 155.9° |
| N6 | C7 | C10 | C22 | 111.3° | 95.1° |
| N6 | C7 | C10 | N13 | 122.3° | 145.0° |
| C7 | N6 | C8 | H5 | 70.2° | 61.6° |
| N6 | C7 | C10 | H6 | 6.4° | 25.0° |
| C7 | N6 | C15 | H8 | 43.2° | 85.2° |
| C7 | N6 | C15 | H9 | 79.3° | 37.0° |
| C15 | N6 | C7 | C10 | 0.9° | 5.3° |
| N6 | C15 | C17 | O18 | 80.8° | 155.2° |
| N6 | C15 | C17 | H8 | 118.8° | 118.9° |
| N6 | C15 | C17 | H9 | 118.7° | 118.9° |
| C15 | N6 | C8 | H5 | 110.0° | 118.1° |
| N6 | C15 | H8 | H9 | 123.6° | 122.2° |
| N6 | C15 | C17 | H12 | 155.7° | 80.9° |
| C7 | C10 | C22 | C33 | 71.8° | 59.7° |
| C7 | C10 | C22 | N13 | 123.4° | 119.9° |
| C7 | C10 | C22 | H6 | 117.9° | 120.0° |
| C7 | C10 | C22 | C34 | 169.8° | 60.3° |
| C7 | C10 | N13 | H6 | 115.2° | 119.9° |
| C7 | C10 | N13 | C12 | 92.6° | 155.0° |
| C7 | C10 | N13 | H7 | 87.4° | 25.0° |
| O18 | C17 | C15 | H12 | 123.5° | 124.0° |
| C17 | O18 | C11 | N20 | 5.1° | 0.2° |
| C17 | O18 | C11 | C14 | 174.3° | 180.0° |
| O18 | C17 | C15 | H8 | 37.9° | 36.3° |
| O18 | C17 | C15 | H9 | 160.5° | 85.9° |
| O18 | C17 | C16 | H10 | 166.6° | 88.1° |
| O18 | C17 | C16 | H11 | 44.1° | 35.3° |
| C15 | C17 | O18 | C11 | 153.7° | 97.9° |
| C17 | C15 | H8 | H9 | 123.6° | 122.3° |
| C15 | C17 | C16 | H10 | 76.2° | 153.9° |
| C15 | C17 | C16 | H11 | 161.3° | 82.8° |
| C33 | C22 | C10 | C34 | 118.4° | 120.0° |
| C33 | C22 | C10 | N13 | 164.8° | 60.3° |
| C33 | C22 | C10 | H6 | 46.1° | 179.6° |
| C33 | C22 | C32 | H17 | 180.0° | 60.0° |
| C33 | C22 | C32 | H18 | 60.0° | 60.0° |
| C33 | C22 | C32 | H19 | 60.0° | 180.0° |
| C22 | C33 | H20 | H21 | 120.0° | 120.0° |
| C22 | C33 | H20 | H22 | 120.0° | 120.0° |
| C22 | C33 | H21 | H22 | 120.0° | 120.0° |
| C33 | C22 | C34 | H23 | 63.2° | 175.3° |
| C33 | C22 | C34 | H24 | 176.7° | 55.3° |
| C33 | C22 | C34 | H25 | 56.7° | 64.8° |
| O18 | C11 | N20 | C14 | 179.4° | 179.8° |
| O18 | C11 | N20 | C30 | 179.4° | 179.8° |
| O18 | C11 | C14 | C24 | 1.3° | 0.0° |
| O18 | C11 | C14 | C19 | 179.2° | 180.0° |
| C11 | O18 | C17 | H12 | 30.7° | 26.1° |
| C22 | C10 | N13 | H6 | 118.1° | 120.1° |
| C22 | C10 | N13 | C12 | 140.6° | 85.0° |
| C22 | C10 | N13 | H7 | 39.4° | 95.0° |
| C10 | C22 | C32 | H17 | 57.9° | 60.0° |
| C10 | C22 | C32 | H18 | 62.2° | 179.9° |
| C10 | C22 | C32 | H19 | 177.8° | 60.0° |
| C10 | C22 | C33 | H20 | 57.3° | 60.0° |
| C10 | C22 | C33 | H21 | 177.3° | 180.0° |
| C10 | C22 | C33 | H22 | 62.7° | 60.0° |
| C10 | C22 | C34 | H23 | 57.3° | 64.7° |
| C10 | C22 | C34 | H24 | 62.7° | 175.3° |
| C10 | C22 | C34 | H25 | 177.3° | 55.2° |
| C34 | C22 | C10 | N13 | 46.4° | 179.7° |
| C34 | C22 | C10 | H6 | 72.4° | 59.6° |
| C34 | C22 | C32 | H17 | 63.6° | 180.0° |
| C34 | C22 | C32 | H18 | 176.3° | 60.0° |
| C34 | C22 | C32 | H19 | 56.3° | 60.0° |
| C34 | C22 | C33 | H20 | 62.6° | 60.0° |
| C34 | C22 | C33 | H21 | 57.4° | 60.0° |
| C34 | C22 | C33 | H22 | 177.4° | 180.0° |
| C22 | C34 | H23 | H24 | 120.0° | 120.0° |
| C22 | C34 | H23 | H25 | 120.0° | 120.0° |
| C22 | C34 | H24 | H25 | 120.0° | 120.0° |
| C11 | N20 | C30 | C31 | 0.0° | 0.5° |
| N20 | C11 | C14 | C24 | 179.3° | 179.8° |
| N20 | C11 | C14 | C19 | 0.2° | 0.2° |
| C11 | N20 | C30 | H16 | 179.9° | 180.0° |
| C30 | N20 | C11 | C14 | 0.0° | 0.0° |
| N20 | C30 | C31 | H16 | 180.0° | 179.5° |
| N20 | C30 | C31 | C19 | 0.1° | 0.8° |
| N20 | C30 | C31 | O35 | 179.1° | 180.0° |
| C10 | N13 | C12 | H7 | 180.0° | 180.0° |
| C10 | N13 | C12 | O21 | 171.9° | 180.0° |
| C10 | N13 | C12 | O26 | 8.1° | 0.0° |
| C11 | C14 | C24 | C19 | 179.5° | 180.0° |
| C11 | C14 | C19 | C31 | 0.3° | 0.0° |
| C11 | C14 | C24 | C29 | 179.4° | 180.0° |
| C11 | C14 | C19 | C27 | 179.9° | 180.0° |
| C11 | C14 | C24 | H13 | 0.6° | 0.0° |
| C30 | C31 | O35 | C36 | 10.8° | 0.1° |
| C30 | C31 | C19 | C14 | 0.3° | 0.5° |
| C30 | C31 | C19 | O35 | 179.3° | 179.2° |
| C30 | C31 | C19 | C27 | 179.8° | 179.5° |
| C36 | O35 | C31 | C19 | 168.5° | 179.2° |
| O35 | C36 | H26 | H27 | 120.0° | 120.0° |
| O35 | C36 | H26 | H28 | 120.0° | 120.0° |
| O35 | C36 | H27 | H28 | 120.0° | 119.9° |
| N13 | C12 | O21 | O26 | 179.9° | 180.0° |
| N13 | C12 | O21 | C37 | 174.7° | 180.0° |
| C12 | N13 | C10 | H6 | 22.6° | 35.1° |
| C24 | C14 | C19 | C31 | 179.2° | 180.0° |
| C14 | C24 | C29 | H13 | 180.0° | 180.0° |
| C24 | C14 | C19 | C27 | 0.4° | 0.0° |
| C14 | C24 | C29 | CL1 | 178.6° | 180.0° |
| C14 | C24 | C29 | C28 | 0.6° | 0.0° |
| C14 | C19 | C31 | C27 | 179.5° | 180.0° |
| C14 | C19 | C31 | O35 | 179.1° | 179.7° |
| C19 | C14 | C24 | C29 | 0.1° | 0.0° |
| C14 | C19 | C27 | C28 | 0.4° | 0.0° |
| C19 | C14 | C24 | H13 | 179.9° | 180.0° |
| C14 | C19 | C27 | H14 | 179.7° | 180.0° |
| C31 | C19 | C27 | C28 | 179.2° | 180.0° |
| C31 | C19 | C27 | H14 | 0.8° | 0.0° |
| C19 | C31 | C30 | H16 | 179.9° | 179.8° |
| O35 | C31 | C19 | C27 | 0.5° | 0.3° |
| O35 | C31 | C30 | H16 | 0.8° | 0.6° |
| C31 | O35 | C36 | H26 | 180.0° | 60.0° |
| C31 | O35 | C36 | H27 | 60.0° | 60.1° |
| C31 | O35 | C36 | H28 | 60.0° | 180.0° |
| C24 | C29 | CL1 | C28 | 179.2° | 180.0° |
| C24 | C29 | C28 | C27 | 0.6° | 0.0° |
| C24 | C29 | C28 | H15 | 179.4° | 180.0° |
| C19 | C27 | C28 | C29 | 0.1° | 0.0° |
| C19 | C27 | C28 | H14 | 180.0° | 180.0° |
| C19 | C27 | C28 | H15 | 179.9° | 180.0° |
| CL1 | C29 | C28 | C27 | 178.6° | 180.0° |
| CL1 | C29 | C24 | H13 | 1.4° | 0.0° |
| CL1 | C29 | C28 | H15 | 1.4° | 0.0° |
| C29 | C28 | C27 | H15 | 180.0° | 180.0° |
| C28 | C29 | C24 | H13 | 179.4° | 180.0° |
| C29 | C28 | C27 | H14 | 179.9° | 180.0° |
| C12 | O21 | C37 | C39 | 70.1° | 180.0° |
| C12 | O21 | C37 | C40 | 172.3° | 60.0° |
| C12 | O21 | C37 | C38 | 54.6° | 60.0° |
| O21 | C12 | N13 | H7 | 8.0° | 0.0° |
| O26 | C12 | O21 | C37 | 5.3° | 0.0° |
| O26 | C12 | N13 | H7 | 171.9° | 180.0° |
| O21 | C37 | C39 | C40 | 112.2° | 120.0° |
| O21 | C37 | C39 | C38 | 124.5° | 120.0° |
| O21 | C37 | C40 | C38 | 118.0° | 120.0° |
| O21 | C37 | C38 | H29 | 180.0° | 60.0° |
| O21 | C37 | C38 | H30 | 60.0° | 180.0° |
| O21 | C37 | C38 | H31 | 60.0° | 60.0° |
| O21 | C37 | C39 | H32 | 180.0° | 60.0° |
| O21 | C37 | C39 | H33 | 60.0° | 180.0° |
| O21 | C37 | C39 | H34 | 60.0° | 60.0° |
| O21 | C37 | C40 | H35 | 180.0° | 60.0° |
| O21 | C37 | C40 | H36 | 60.0° | 180.0° |
| O21 | C37 | C40 | H37 | 60.0° | 60.0° |
| C39 | C37 | C40 | C38 | 123.8° | 120.0° |
| C39 | C37 | C38 | H29 | 55.3° | 60.0° |
| C39 | C37 | C38 | H30 | 175.3° | 60.0° |
| C39 | C37 | C38 | H31 | 64.7° | 180.0° |
| C37 | C39 | H32 | H33 | 120.0° | 120.0° |
| C37 | C39 | H32 | H34 | 120.0° | 120.0° |
| C37 | C39 | H33 | H34 | 119.9° | 120.0° |
| C39 | C37 | C40 | H35 | 61.7° | 180.0° |
| C39 | C37 | C40 | H36 | 58.2° | 60.0° |
| C39 | C37 | C40 | H37 | 178.2° | 60.0° |
| C40 | C37 | C38 | H29 | 67.9° | 180.0° |
| C40 | C37 | C38 | H30 | 52.1° | 60.0° |
| C40 | C37 | C38 | H31 | 172.1° | 60.0° |
| C40 | C37 | C39 | H32 | 67.8° | 59.9° |
| C40 | C37 | C39 | H33 | 172.2° | 60.0° |
| C40 | C37 | C39 | H34 | 52.2° | 180.0° |
| C37 | C40 | H35 | H36 | 120.0° | 120.0° |
| C37 | C40 | H35 | H37 | 120.0° | 120.0° |
| C37 | C40 | H36 | H37 | 120.0° | 120.0° |
| C37 | C38 | H29 | H30 | 120.0° | 120.0° |
| C37 | C38 | H29 | H31 | 120.0° | 120.0° |
| C37 | C38 | H30 | H31 | 120.0° | 120.0° |
| C38 | C37 | C39 | H32 | 55.5° | 180.0° |
| C38 | C37 | C39 | H33 | 64.5° | 60.0° |
| C38 | C37 | C39 | H34 | 175.5° | 60.0° |
| C38 | C37 | C40 | H35 | 62.1° | 60.0° |
| C38 | C37 | C40 | H36 | 178.0° | 60.0° |
| C38 | C37 | C40 | H37 | 58.0° | 180.0° |
| H1 | C3 | C4 | H2 | 4.3° | 0.0° |
| H1 | C3 | C4 | H3 | 144.7° | 145.1° |
| H1 | C3 | C41 | H38 | 168.5° | 154.3° |
| H5 | C8 | C16 | H10 | 153.3° | 100.1° |
| H5 | C8 | C16 | H11 | 30.8° | 23.2° |
| H6 | C10 | N13 | H7 | 157.5° | 144.9° |
| H8 | C15 | C17 | H12 | 85.5° | 160.3° |
| H9 | C15 | C17 | H12 | 37.0° | 38.1° |
| H10 | C16 | C17 | H12 | 42.3° | 35.8° |
| H11 | C16 | C17 | H12 | 80.1° | 159.2° |
| H14 | C27 | C28 | H15 | 0.1° | 0.0° |
| H17 | C32 | H18 | H19 | 120.0° | 120.0° |
| H20 | C33 | H21 | H22 | 120.0° | 120.0° |
| H23 | C34 | H24 | H25 | 120.0° | 120.0° |
| H26 | C36 | H27 | H28 | 120.0° | 120.0° |
| H29 | C38 | H30 | H31 | 120.0° | 120.0° |
| H32 | C39 | H33 | H34 | 120.0° | 120.0° |
| H35 | C40 | H36 | H37 | 120.0° | 120.0° |
| H40 | C49 | C51 | H41 | 142.6° | 0.0° |
| H40 | C49 | C51 | H42 | 1.6° | 145.0° |
| H40 | C49 | C52 | H43 | 142.7° | 145.0° |
| H40 | C49 | C52 | H44 | 1.5° | 0.0° |
| H41 | C51 | C52 | H43 | 0.1° | 145.0° |
| H41 | C51 | C52 | H44 | 141.1° | 0.0° |
| H42 | C51 | C52 | H43 | 141.1° | 0.0° |
| H42 | C51 | C52 | H44 | 0.1° | 145.0° |
