5JU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S14 | C13 | sing | 1.75Å | 1.73Å | Aromatic |
| S14 | C8 | sing | 1.76Å | 1.75Å | Aromatic |
| CL | C13 | sing | 1.74Å | 1.75Å | |
| C9 | C8 | doub | 1.40Å | 1.41Å | Aromatic |
| C9 | C10 | sing | 1.37Å | 1.41Å | Aromatic |
| C13 | C12 | doub | 1.33Å | 1.34Å | Aromatic |
| C8 | C7 | sing | 1.40Å | 1.39Å | Aromatic |
| C45 | C1 | sing | 1.51Å | 1.55Å | |
| C10 | C16 | doub | 1.39Å | 1.42Å | Aromatic |
| C12 | C7 | sing | 1.46Å | 1.52Å | Aromatic |
| C12 | C6 | sing | 1.48Å | 1.52Å | |
| C7 | C11 | doub | 1.41Å | 1.39Å | Aromatic |
| C1 | C6 | doub | 1.39Å | 1.42Å | Aromatic |
| C1 | N2 | sing | 1.32Å | 1.36Å | Aromatic |
| C16 | C11 | sing | 1.38Å | 1.42Å | Aromatic |
| C16 | N17 | sing | 1.40Å | 1.43Å | |
| C6 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| N17 | C18 | sing | 1.35Å | 1.36Å | |
| N2 | C3 | doub | 1.32Å | 1.35Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.41Å | Aromatic |
| C18 | O19 | doub | 1.22Å | 1.22Å | |
| C18 | N44 | sing | 1.35Å | 1.36Å | |
| N44 | C41 | sing | 1.47Å | 1.47Å | |
| C41 | C40 | sing | 1.51Å | 1.51Å | |
| N39 | C40 | sing | 1.35Å | 1.36Å | |
| N39 | C38 | sing | 1.47Å | 1.46Å | |
| C40 | O42 | doub | 1.21Å | 1.23Å | |
| C38 | C37 | sing | 1.53Å | 1.56Å | |
| C37 | C36 | sing | 1.53Å | 1.54Å | |
| C23 | N22 | doub | 1.32Å | 1.35Å | Aromatic |
| C23 | N24 | sing | 1.32Å | 1.36Å | Aromatic |
| N22 | C21 | sing | 1.34Å | 1.35Å | Aromatic |
| C36 | N35 | sing | 1.47Å | 1.49Å | |
| N24 | C25 | doub | 1.33Å | 1.36Å | Aromatic |
| C34 | N29 | sing | 1.47Å | 1.48Å | |
| C34 | C33 | sing | 1.53Å | 1.56Å | |
| C21 | N28 | sing | 1.36Å | 1.35Å | |
| C21 | C20 | doub | 1.40Å | 1.40Å | Aromatic |
| C25 | C20 | sing | 1.38Å | 1.42Å | Aromatic |
| C25 | N29 | sing | 1.39Å | 1.38Å | |
| N28 | C27 | doub | 1.29Å | 1.31Å | |
| C20 | C26 | sing | 1.51Å | 1.51Å | |
| N29 | C30 | sing | 1.47Å | 1.48Å | |
| N35 | C33 | sing | 1.47Å | 1.50Å | |
| N35 | C43 | sing | 1.47Å | 1.49Å | |
| C27 | C26 | sing | 1.52Å | 1.34Å | |
| C33 | C32 | sing | 1.53Å | 1.57Å | |
| C30 | C31 | sing | 1.53Å | 1.55Å | |
| C31 | C32 | sing | 1.53Å | 1.55Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C41 | H2 | sing | 1.09Å | 1.10Å | |
| C41 | H3 | sing | 1.09Å | 1.10Å | |
| C43 | H4 | sing | 1.09Å | 1.10Å | |
| C43 | H5 | sing | 1.09Å | 1.10Å | |
| C43 | H6 | sing | 1.09Å | 1.10Å | |
| C45 | H7 | sing | 1.09Å | 1.10Å | |
| C45 | H8 | sing | 1.09Å | 1.10Å | |
| C45 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C23 | H11 | sing | 1.08Å | 1.08Å | |
| C26 | H12 | sing | 1.09Å | 1.10Å | |
| C26 | H13 | sing | 1.09Å | 1.10Å | |
| C27 | H14 | sing | 1.08Å | 1.08Å | |
| C30 | H15 | sing | 1.09Å | 1.10Å | |
| C30 | H16 | sing | 1.09Å | 1.10Å | |
| C4 | H17 | sing | 1.08Å | 1.08Å | |
| C5 | H18 | sing | 1.08Å | 1.08Å | |
| C9 | H19 | sing | 1.08Å | 1.08Å | |
| C10 | H20 | sing | 1.08Å | 1.08Å | |
| N17 | H21 | sing | 0.97Å | 1.00Å | |
| C31 | H22 | sing | 1.09Å | 1.10Å | |
| C31 | H23 | sing | 1.09Å | 1.10Å | |
| C32 | H24 | sing | 1.09Å | 1.10Å | |
| C32 | H25 | sing | 1.09Å | 1.10Å | |
| C33 | H26 | sing | 1.09Å | 1.10Å | |
| C34 | H27 | sing | 1.09Å | 1.10Å | |
| C34 | H28 | sing | 1.09Å | 1.10Å | |
| C36 | H30 | sing | 1.09Å | 1.10Å | |
| C36 | H31 | sing | 1.09Å | 1.10Å | |
| C37 | H32 | sing | 1.09Å | 1.10Å | |
| C37 | H33 | sing | 1.09Å | 1.10Å | |
| C38 | H34 | sing | 1.09Å | 1.10Å | |
| C38 | H35 | sing | 1.09Å | 1.10Å | |
| N39 | H36 | sing | 0.97Å | 1.00Å | |
| N44 | H37 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | S14 | C8 | 89.8° | 92.4° |
| S14 | C13 | CL | 118.2° | 124.4° |
| S14 | C13 | C12 | 115.4° | 111.3° |
| S14 | C8 | C9 | 123.8° | 130.2° |
| S14 | C8 | C7 | 114.3° | 110.0° |
| CL | C13 | C12 | 125.9° | 124.3° |
| C8 | C9 | C10 | 117.7° | 120.4° |
| C9 | C8 | C7 | 121.9° | 119.9° |
| C8 | C9 | H19 | 121.1° | 119.7° |
| C9 | C10 | C16 | 120.6° | 120.1° |
| C10 | C9 | H19 | 121.1° | 119.8° |
| C9 | C10 | H20 | 119.7° | 119.9° |
| C13 | C12 | C7 | 111.6° | 114.4° |
| C13 | C12 | C6 | 125.8° | 122.8° |
| C8 | C7 | C12 | 108.8° | 111.9° |
| C8 | C7 | C11 | 120.9° | 119.1° |
| C45 | C1 | C6 | 124.7° | 119.7° |
| C45 | C1 | N2 | 116.4° | 119.7° |
| C1 | C45 | H7 | 109.5° | 109.5° |
| C1 | C45 | H8 | 109.5° | 109.4° |
| C1 | C45 | H9 | 109.4° | 109.5° |
| C10 | C16 | C11 | 120.2° | 120.2° |
| C10 | C16 | N17 | 118.3° | 119.9° |
| C16 | C10 | H20 | 119.7° | 120.0° |
| C7 | C12 | C6 | 122.6° | 122.8° |
| C12 | C7 | C11 | 130.2° | 129.0° |
| C12 | C6 | C1 | 123.9° | 120.6° |
| C12 | C6 | C5 | 116.9° | 120.6° |
| C7 | C11 | C16 | 118.5° | 120.3° |
| C7 | C11 | H10 | 120.8° | 119.9° |
| C6 | C1 | N2 | 118.9° | 120.6° |
| C1 | C6 | C5 | 119.1° | 118.9° |
| C1 | N2 | C3 | 123.2° | 121.8° |
| C11 | C16 | N17 | 121.5° | 119.9° |
| C16 | C11 | H10 | 120.7° | 119.8° |
| C16 | N17 | C18 | 126.9° | 120.1° |
| C16 | N17 | H21 | 116.5° | 120.0° |
| C6 | C5 | C4 | 119.8° | 118.3° |
| C6 | C5 | H18 | 120.2° | 120.8° |
| N17 | C18 | O19 | 121.7° | 120.0° |
| N17 | C18 | N44 | 118.3° | 120.1° |
| C18 | N17 | H21 | 116.5° | 119.9° |
| N2 | C3 | C4 | 119.7° | 121.1° |
| N2 | C3 | H1 | 120.1° | 119.5° |
| C5 | C4 | C3 | 119.2° | 119.3° |
| C5 | C4 | H17 | 120.4° | 120.3° |
| C4 | C5 | H18 | 120.1° | 120.9° |
| C4 | C3 | H1 | 120.1° | 119.5° |
| C3 | C4 | H17 | 120.4° | 120.4° |
| O19 | C18 | N44 | 120.0° | 120.0° |
| C18 | N44 | C41 | 120.6° | 120.0° |
| C18 | N44 | H37 | 119.7° | 120.0° |
| N44 | C41 | C40 | 115.2° | 109.5° |
| N44 | C41 | H2 | 108.0° | 109.4° |
| N44 | C41 | H3 | 108.0° | 109.5° |
| C41 | N44 | H37 | 119.7° | 120.0° |
| C41 | C40 | N39 | 118.1° | 120.0° |
| C41 | C40 | O42 | 117.6° | 120.0° |
| C40 | C41 | H2 | 108.0° | 109.5° |
| C40 | C41 | H3 | 108.0° | 109.5° |
| C40 | N39 | C38 | 122.8° | 120.0° |
| N39 | C40 | O42 | 124.2° | 120.0° |
| C40 | N39 | H36 | 118.6° | 120.1° |
| N39 | C38 | C37 | 110.7° | 109.5° |
| N39 | C38 | H34 | 109.1° | 109.5° |
| N39 | C38 | H35 | 109.2° | 109.4° |
| C38 | N39 | H36 | 118.6° | 120.0° |
| C38 | C37 | C36 | 110.6° | 109.5° |
| C38 | C37 | H32 | 109.2° | 109.5° |
| C38 | C37 | H33 | 109.2° | 109.5° |
| C37 | C38 | H34 | 109.2° | 109.5° |
| C37 | C38 | H35 | 109.2° | 109.5° |
| C37 | C36 | N35 | 114.5° | 109.4° |
| C37 | C36 | H30 | 108.2° | 109.5° |
| C37 | C36 | H31 | 108.2° | 109.5° |
| C36 | C37 | H32 | 109.2° | 109.4° |
| C36 | C37 | H33 | 109.2° | 109.5° |
| N22 | C23 | N24 | 120.8° | 122.6° |
| C23 | N22 | C21 | 118.6° | 120.9° |
| N22 | C23 | H11 | 119.6° | 118.7° |
| C23 | N24 | C25 | 124.1° | 120.5° |
| N24 | C23 | H11 | 119.6° | 118.8° |
| N22 | C21 | N28 | 129.5° | 132.2° |
| N22 | C21 | C20 | 121.4° | 117.8° |
| C36 | N35 | C33 | 115.6° | 111.0° |
| C36 | N35 | C43 | 112.9° | 111.0° |
| N35 | C36 | H30 | 108.2° | 109.5° |
| N35 | C36 | H31 | 108.2° | 109.4° |
| N24 | C25 | C20 | 115.0° | 118.6° |
| N24 | C25 | N29 | 119.4° | 120.7° |
| N29 | C34 | C33 | 110.8° | 109.5° |
| C34 | N29 | C25 | 120.6° | 111.0° |
| C34 | N29 | C30 | 119.1° | 111.2° |
| N29 | C34 | H27 | 109.1° | 109.5° |
| N29 | C34 | H28 | 109.1° | 109.5° |
| C34 | C33 | N35 | 114.7° | 109.5° |
| C34 | C33 | C32 | 112.1° | 109.3° |
| C34 | C33 | H26 | 105.6° | 109.5° |
| C33 | C34 | H27 | 109.1° | 109.4° |
| C33 | C34 | H28 | 109.1° | 109.5° |
| N28 | C21 | C20 | 109.1° | 110.0° |
| C21 | N28 | C27 | 111.8° | 114.0° |
| C21 | C20 | C25 | 120.0° | 119.6° |
| C21 | C20 | C26 | 102.4° | 105.3° |
| C20 | C25 | N29 | 125.5° | 120.7° |
| C25 | C20 | C26 | 137.5° | 135.0° |
| C25 | N29 | C30 | 120.3° | 111.0° |
| N28 | C27 | C26 | 110.0° | 107.6° |
| N28 | C27 | H14 | 125.0° | 126.2° |
| C20 | C26 | C27 | 106.7° | 103.1° |
| C20 | C26 | H12 | 110.2° | 110.7° |
| C20 | C26 | H13 | 110.2° | 110.7° |
| N29 | C30 | C31 | 117.3° | 109.5° |
| N29 | C30 | H15 | 107.5° | 109.5° |
| N29 | C30 | H16 | 107.5° | 109.4° |
| C33 | N35 | C43 | 117.1° | 111.0° |
| N35 | C33 | C32 | 112.1° | 109.5° |
| N35 | C33 | H26 | 106.1° | 109.5° |
| N35 | C43 | H4 | 109.5° | 109.5° |
| N35 | C43 | H5 | 109.5° | 109.5° |
| N35 | C43 | H6 | 109.4° | 109.5° |
| C27 | C26 | H12 | 110.1° | 110.7° |
| C27 | C26 | H13 | 110.2° | 110.8° |
| C26 | C27 | H14 | 125.0° | 126.2° |
| C33 | C32 | C31 | 118.7° | 109.2° |
| C33 | C32 | H24 | 107.1° | 109.5° |
| C33 | C32 | H25 | 107.1° | 109.6° |
| C32 | C33 | H26 | 105.4° | 109.6° |
| C30 | C31 | C32 | 115.9° | 109.3° |
| C31 | C30 | H15 | 107.5° | 109.5° |
| C31 | C30 | H16 | 107.5° | 109.4° |
| C30 | C31 | H22 | 107.8° | 109.5° |
| C30 | C31 | H23 | 107.8° | 109.5° |
| C32 | C31 | H22 | 107.8° | 109.5° |
| C32 | C31 | H23 | 107.9° | 109.6° |
| C31 | C32 | H24 | 107.1° | 109.5° |
| C31 | C32 | H25 | 107.1° | 109.5° |
| H2 | C41 | H3 | 109.5° | 109.5° |
| H4 | C43 | H5 | 109.4° | 109.4° |
| H4 | C43 | H6 | 109.5° | 109.5° |
| H5 | C43 | H6 | 109.5° | 109.4° |
| H7 | C45 | H8 | 109.4° | 109.5° |
| H7 | C45 | H9 | 109.4° | 109.5° |
| H8 | C45 | H9 | 109.5° | 109.5° |
| H12 | C26 | H13 | 109.5° | 110.6° |
| H15 | C30 | H16 | 109.5° | 109.5° |
| H22 | C31 | H23 | 109.4° | 109.5° |
| H24 | C32 | H25 | 109.5° | 109.6° |
| H27 | C34 | H28 | 109.5° | 109.4° |
| H30 | C36 | H31 | 109.5° | 109.5° |
| H32 | C37 | H33 | 109.5° | 109.5° |
| H34 | C38 | H35 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S14 | C13 | CL | C12 | 171.4° | 180.0° |
| C13 | S14 | C8 | C9 | 179.2° | 180.0° |
| C13 | S14 | C8 | C7 | 2.4° | 0.0° |
| S14 | C13 | C12 | C7 | 1.7° | 0.0° |
| S14 | C13 | C12 | C6 | 179.4° | 180.0° |
| C8 | S14 | C13 | CL | 174.6° | 180.0° |
| S14 | C8 | C9 | C7 | 178.2° | 180.0° |
| S14 | C8 | C9 | C10 | 178.7° | 179.7° |
| C8 | S14 | C13 | C12 | 2.3° | 0.0° |
| S14 | C8 | C7 | C12 | 1.9° | 0.0° |
| S14 | C8 | C7 | C11 | 178.5° | 180.0° |
| S14 | C8 | C9 | H19 | 1.2° | 0.1° |
| CL | C13 | C12 | C7 | 173.3° | 180.0° |
| CL | C13 | C12 | C6 | 7.8° | 0.0° |
| C8 | C9 | C10 | H19 | 180.0° | 179.6° |
| C8 | C9 | C10 | C16 | 0.9° | 0.3° |
| C9 | C8 | C7 | C12 | 179.7° | 180.0° |
| C9 | C8 | C7 | C11 | 3.1° | 0.0° |
| C8 | C9 | C10 | H20 | 179.1° | 180.0° |
| C10 | C9 | C8 | C7 | 0.5° | 0.3° |
| C9 | C10 | C16 | H20 | 180.0° | 179.6° |
| C9 | C10 | C16 | C11 | 0.2° | 0.1° |
| C9 | C10 | C16 | N17 | 178.7° | 179.9° |
| C13 | C12 | C7 | C8 | 0.2° | 0.0° |
| C13 | C12 | C7 | C6 | 179.0° | 180.0° |
| C13 | C12 | C7 | C11 | 176.4° | 180.0° |
| C13 | C12 | C6 | C1 | 110.8° | 90.0° |
| C13 | C12 | C6 | C5 | 73.1° | 90.0° |
| C8 | C7 | C12 | C11 | 176.2° | 179.9° |
| C8 | C7 | C12 | C6 | 178.8° | 180.0° |
| C8 | C7 | C11 | C16 | 4.1° | 0.2° |
| C8 | C7 | C11 | H10 | 175.9° | 180.0° |
| C7 | C8 | C9 | H19 | 179.4° | 179.9° |
| C45 | C1 | C6 | C12 | 2.4° | 0.3° |
| C45 | C1 | C6 | N2 | 179.7° | 179.7° |
| C45 | C1 | C6 | C5 | 178.4° | 179.7° |
| C45 | C1 | N2 | C3 | 177.8° | 179.7° |
| C1 | C45 | H7 | H8 | 120.0° | 120.0° |
| C1 | C45 | H7 | H9 | 120.0° | 120.0° |
| C1 | C45 | H8 | H9 | 120.0° | 120.0° |
| C10 | C16 | C11 | C7 | 2.7° | 0.2° |
| C10 | C16 | C11 | N17 | 178.4° | 180.0° |
| C10 | C16 | N17 | C18 | 163.6° | 35.1° |
| C10 | C16 | C11 | H10 | 177.4° | 180.0° |
| C16 | C10 | C9 | H19 | 179.2° | 180.0° |
| C10 | C16 | N17 | H21 | 16.4° | 144.9° |
| C7 | C12 | C6 | C1 | 68.0° | 90.0° |
| C12 | C7 | C11 | C16 | 179.9° | 179.7° |
| C7 | C12 | C6 | C5 | 108.0° | 90.0° |
| C12 | C7 | C11 | H10 | 0.2° | 0.1° |
| C6 | C12 | C7 | C11 | 2.6° | 0.0° |
| C12 | C6 | C1 | C5 | 176.0° | 180.0° |
| C12 | C6 | C1 | N2 | 177.8° | 180.0° |
| C12 | C6 | C5 | C4 | 177.9° | 180.0° |
| C12 | C6 | C5 | H18 | 2.1° | 0.1° |
| C7 | C11 | C16 | H10 | 180.0° | 179.8° |
| C7 | C11 | C16 | N17 | 178.9° | 179.8° |
| C6 | C1 | N2 | C3 | 2.5° | 0.1° |
| C1 | C6 | C5 | C4 | 1.7° | 0.0° |
| C6 | C1 | C45 | H7 | 179.8° | 90.0° |
| C6 | C1 | C45 | H8 | 59.8° | 150.0° |
| C6 | C1 | C45 | H9 | 60.2° | 30.0° |
| C1 | C6 | C5 | H18 | 178.3° | 179.9° |
| N2 | C1 | C6 | C5 | 1.8° | 0.0° |
| C1 | N2 | C3 | C4 | 2.8° | 0.0° |
| C1 | N2 | C3 | H1 | 177.2° | 180.0° |
| N2 | C1 | C45 | H7 | 0.0° | 89.8° |
| N2 | C1 | C45 | H8 | 120.0° | 30.3° |
| N2 | C1 | C45 | H9 | 120.0° | 150.2° |
| C11 | C16 | N17 | C18 | 17.9° | 144.9° |
| C11 | C16 | C10 | H20 | 179.8° | 179.7° |
| C11 | C16 | N17 | H21 | 162.0° | 35.1° |
| C16 | N17 | C18 | H21 | 180.0° | 180.0° |
| C16 | N17 | C18 | O19 | 4.2° | 4.6° |
| C16 | N17 | C18 | N44 | 176.1° | 175.4° |
| N17 | C16 | C11 | H10 | 1.1° | 0.0° |
| N17 | C16 | C10 | H20 | 1.3° | 0.3° |
| C6 | C5 | C4 | H18 | 180.0° | 179.9° |
| C6 | C5 | C4 | C3 | 2.0° | 0.1° |
| C6 | C5 | C4 | H17 | 178.0° | 180.0° |
| N17 | C18 | O19 | N44 | 179.7° | 180.0° |
| N17 | C18 | N44 | C41 | 176.0° | 180.0° |
| N17 | C18 | N44 | H37 | 4.0° | 0.1° |
| N2 | C3 | C4 | C5 | 2.5° | 0.0° |
| N2 | C3 | C4 | H1 | 180.0° | 180.0° |
| N2 | C3 | C4 | H17 | 177.5° | 180.0° |
| C5 | C4 | C3 | H17 | 180.0° | 180.0° |
| C5 | C4 | C3 | H1 | 177.5° | 180.0° |
| C3 | C4 | C5 | H18 | 178.0° | 180.0° |
| O19 | C18 | N44 | C41 | 3.7° | 0.1° |
| O19 | C18 | N17 | H21 | 175.8° | 175.4° |
| O19 | C18 | N44 | H37 | 176.3° | 179.9° |
| C18 | N44 | C41 | H37 | 180.0° | 179.9° |
| C18 | N44 | C41 | C40 | 77.8° | 180.0° |
| C18 | N44 | C41 | H2 | 43.1° | 60.1° |
| C18 | N44 | C41 | H3 | 161.4° | 60.0° |
| N44 | C18 | N17 | H21 | 3.9° | 4.6° |
| N44 | C41 | C40 | H2 | 120.9° | 119.9° |
| N44 | C41 | C40 | H3 | 120.8° | 120.0° |
| N44 | C41 | C40 | N39 | 4.7° | 180.0° |
| N44 | C41 | C40 | O42 | 176.7° | 0.1° |
| N44 | C41 | H2 | H3 | 117.4° | 120.0° |
| C41 | C40 | N39 | O42 | 178.5° | 179.9° |
| C41 | C40 | N39 | C38 | 179.8° | 180.0° |
| C40 | C41 | H2 | H3 | 117.4° | 120.1° |
| C41 | C40 | N39 | H36 | 0.2° | 0.1° |
| C40 | C41 | N44 | H37 | 102.2° | 0.1° |
| C40 | N39 | C38 | H36 | 180.0° | 180.0° |
| C40 | N39 | C38 | C37 | 74.7° | 180.0° |
| N39 | C40 | C41 | H2 | 125.5° | 60.1° |
| N39 | C40 | C41 | H3 | 116.1° | 60.0° |
| C40 | N39 | C38 | H34 | 165.1° | 60.0° |
| C40 | N39 | C38 | H35 | 45.5° | 60.0° |
| C38 | N39 | C40 | O42 | 1.3° | 0.0° |
| N39 | C38 | C37 | H34 | 120.2° | 120.0° |
| N39 | C38 | C37 | H35 | 120.2° | 120.0° |
| N39 | C38 | C37 | C36 | 172.4° | 180.0° |
| N39 | C38 | C37 | H32 | 67.4° | 60.0° |
| N39 | C38 | C37 | H33 | 52.2° | 60.0° |
| N39 | C38 | H34 | H35 | 119.4° | 119.9° |
| O42 | C40 | C41 | H2 | 55.8° | 120.0° |
| O42 | C40 | C41 | H3 | 62.5° | 120.0° |
| O42 | C40 | N39 | H36 | 178.7° | 180.0° |
| C38 | C37 | C36 | H32 | 120.2° | 120.0° |
| C38 | C37 | C36 | H33 | 120.2° | 120.0° |
| C38 | C37 | C36 | N35 | 177.9° | 180.0° |
| C38 | C37 | C36 | H30 | 61.3° | 60.0° |
| C38 | C37 | C36 | H31 | 57.2° | 60.0° |
| C38 | C37 | H32 | H33 | 119.5° | 120.0° |
| C37 | C38 | H34 | H35 | 119.5° | 120.1° |
| C37 | C38 | N39 | H36 | 105.3° | 0.0° |
| C37 | C36 | N35 | H30 | 120.7° | 120.0° |
| C37 | C36 | N35 | H31 | 120.7° | 120.0° |
| C37 | C36 | N35 | C33 | 133.4° | 170.0° |
| C37 | C36 | N35 | C43 | 87.9° | 66.1° |
| C37 | C36 | H30 | H31 | 117.7° | 120.0° |
| C36 | C37 | H32 | H33 | 119.5° | 120.0° |
| C36 | C37 | C38 | H34 | 52.2° | 60.0° |
| C36 | C37 | C38 | H35 | 67.4° | 60.0° |
| N22 | C23 | N24 | H11 | 180.0° | 179.7° |
| N22 | C23 | N24 | C25 | 3.9° | 0.2° |
| C23 | N22 | C21 | N28 | 179.0° | 180.0° |
| C23 | N22 | C21 | C20 | 1.6° | 0.1° |
| N24 | C23 | N22 | C21 | 3.6° | 0.3° |
| C23 | N24 | C25 | C20 | 1.9° | 0.1° |
| C23 | N24 | C25 | N29 | 177.0° | 179.9° |
| N22 | C21 | N28 | C20 | 177.6° | 179.9° |
| N22 | C21 | C20 | C25 | 0.3° | 0.2° |
| N22 | C21 | N28 | C27 | 178.1° | 180.0° |
| N22 | C21 | C20 | C26 | 177.9° | 180.0° |
| C21 | N22 | C23 | H11 | 176.4° | 180.0° |
| C36 | N35 | C33 | C34 | 60.0° | 179.9° |
| C36 | N35 | C33 | C43 | 136.8° | 123.9° |
| C36 | N35 | C33 | C32 | 69.2° | 60.1° |
| C36 | N35 | C43 | H4 | 180.0° | 63.9° |
| C36 | N35 | C43 | H5 | 60.0° | 56.1° |
| C36 | N35 | C43 | H6 | 60.0° | 176.1° |
| C36 | N35 | C33 | H26 | 176.1° | 60.1° |
| N35 | C36 | H30 | H31 | 117.7° | 120.0° |
| N35 | C36 | C37 | H32 | 57.8° | 60.0° |
| N35 | C36 | C37 | H33 | 61.9° | 60.0° |
| N24 | C25 | N29 | C34 | 12.0° | 0.2° |
| N24 | C25 | C20 | C21 | 0.2° | 0.3° |
| N24 | C25 | C20 | N29 | 178.8° | 180.0° |
| N24 | C25 | C20 | C26 | 176.7° | 180.0° |
| N24 | C25 | N29 | C30 | 168.5° | 124.0° |
| C25 | N24 | C23 | H11 | 176.0° | 179.9° |
| N29 | C34 | C33 | H27 | 120.2° | 120.0° |
| N29 | C34 | C33 | H28 | 120.2° | 120.1° |
| C34 | N29 | C25 | C20 | 166.7° | 179.7° |
| C34 | N29 | C25 | C30 | 179.5° | 124.2° |
| N29 | C34 | C33 | N35 | 179.0° | 179.1° |
| N29 | C34 | C33 | C32 | 51.7° | 59.2° |
| C34 | N29 | C30 | C31 | 15.6° | 61.7° |
| C34 | N29 | C30 | H15 | 136.7° | 178.2° |
| C34 | N29 | C30 | H16 | 105.5° | 58.3° |
| N29 | C34 | C33 | H26 | 62.6° | 60.8° |
| N29 | C34 | H27 | H28 | 119.4° | 120.0° |
| C33 | C34 | N29 | C25 | 127.5° | 174.2° |
| C33 | C34 | N29 | C30 | 53.0° | 61.7° |
| C34 | C33 | N35 | C32 | 129.3° | 119.8° |
| C34 | C33 | N35 | H26 | 116.1° | 120.0° |
| C34 | C33 | N35 | C43 | 163.2° | 56.2° |
| C34 | C33 | C32 | H26 | 114.4° | 119.9° |
| C34 | C33 | C32 | C31 | 17.0° | 57.7° |
| C34 | C33 | C32 | H24 | 104.3° | 177.5° |
| C34 | C33 | C32 | H25 | 138.3° | 62.3° |
| C33 | C34 | H27 | H28 | 119.4° | 119.9° |
| N28 | C21 | C20 | C25 | 177.6° | 179.7° |
| N28 | C21 | C20 | C26 | 0.0° | 0.0° |
| C21 | N28 | C27 | C26 | 0.8° | 0.0° |
| C21 | N28 | C27 | H14 | 179.2° | 180.0° |
| C21 | C20 | C25 | C26 | 176.5° | 179.7° |
| C21 | C20 | C25 | N29 | 179.0° | 179.7° |
| C20 | C21 | N28 | C27 | 0.5° | 0.0° |
| C21 | C20 | C26 | C27 | 0.4° | 0.0° |
| C21 | C20 | C26 | H12 | 119.9° | 118.4° |
| C21 | C20 | C26 | H13 | 119.2° | 118.5° |
| C20 | C25 | N29 | C30 | 12.8° | 56.0° |
| C25 | C20 | C26 | C27 | 177.3° | 179.7° |
| C25 | C20 | C26 | H12 | 63.1° | 61.3° |
| C25 | C20 | C26 | H13 | 57.8° | 61.7° |
| N29 | C25 | C20 | C26 | 4.5° | 0.0° |
| C25 | N29 | C30 | C31 | 164.9° | 174.2° |
| C25 | N29 | C30 | H15 | 43.8° | 54.1° |
| C25 | N29 | C30 | H16 | 74.0° | 65.8° |
| C25 | N29 | C34 | H27 | 112.3° | 65.8° |
| C25 | N29 | C34 | H28 | 7.3° | 54.1° |
| N28 | C27 | C26 | C20 | 0.7° | 0.0° |
| N28 | C27 | C26 | H14 | 180.0° | 180.0° |
| N28 | C27 | C26 | H12 | 120.3° | 118.4° |
| N28 | C27 | C26 | H13 | 118.8° | 118.5° |
| C20 | C26 | C27 | H12 | 119.6° | 118.4° |
| C20 | C26 | C27 | H13 | 119.6° | 118.5° |
| C20 | C26 | H12 | H13 | 121.3° | 123.1° |
| C20 | C26 | C27 | H14 | 179.3° | 180.0° |
| N29 | C30 | C31 | H15 | 121.1° | 120.1° |
| N29 | C30 | C31 | H16 | 121.1° | 120.0° |
| N29 | C30 | C31 | C32 | 21.0° | 59.1° |
| N29 | C30 | H15 | H16 | 116.5° | 119.9° |
| N29 | C30 | C31 | H22 | 142.0° | 60.8° |
| N29 | C30 | C31 | H23 | 100.0° | 179.1° |
| C30 | N29 | C34 | H27 | 67.2° | 58.3° |
| C30 | N29 | C34 | H28 | 173.2° | 178.2° |
| N35 | C33 | C32 | H26 | 115.0° | 120.1° |
| N35 | C33 | C32 | C31 | 147.6° | 177.6° |
| C33 | N35 | C43 | H4 | 42.1° | 60.0° |
| C33 | N35 | C43 | H5 | 77.9° | 180.0° |
| C33 | N35 | C43 | H6 | 162.1° | 60.0° |
| N35 | C33 | C32 | H24 | 26.3° | 62.5° |
| N35 | C33 | C32 | H25 | 91.1° | 57.7° |
| N35 | C33 | C34 | H27 | 60.8° | 59.1° |
| N35 | C33 | C34 | H28 | 58.8° | 60.8° |
| C33 | N35 | C36 | H30 | 12.7° | 70.0° |
| C33 | N35 | C36 | H31 | 105.9° | 50.0° |
| C43 | N35 | C33 | C32 | 67.6° | 176.0° |
| N35 | C43 | H4 | H5 | 120.0° | 120.0° |
| N35 | C43 | H4 | H6 | 120.0° | 120.1° |
| N35 | C43 | H5 | H6 | 120.0° | 120.0° |
| C43 | N35 | C33 | H26 | 47.0° | 63.8° |
| C43 | N35 | C36 | H30 | 151.3° | 53.9° |
| C43 | N35 | C36 | H31 | 32.8° | 173.9° |
| C27 | C26 | H12 | H13 | 121.3° | 123.3° |
| C33 | C32 | C31 | C30 | 18.9° | 57.6° |
| C33 | C32 | C31 | H24 | 121.3° | 119.9° |
| C33 | C32 | C31 | H25 | 121.3° | 120.0° |
| C33 | C32 | C31 | H22 | 139.9° | 62.3° |
| C33 | C32 | C31 | H23 | 102.0° | 177.6° |
| C33 | C32 | H24 | H25 | 115.8° | 120.2° |
| C32 | C33 | C34 | H27 | 68.5° | 60.9° |
| C32 | C33 | C34 | H28 | 171.9° | 179.3° |
| C30 | C31 | C32 | H22 | 121.0° | 119.9° |
| C30 | C31 | C32 | H23 | 121.0° | 119.9° |
| C31 | C30 | H15 | H16 | 116.4° | 120.0° |
| C30 | C31 | H22 | H23 | 117.0° | 120.0° |
| C30 | C31 | C32 | H24 | 140.2° | 177.5° |
| C30 | C31 | C32 | H25 | 102.4° | 62.3° |
| C32 | C31 | C30 | H15 | 100.1° | 179.2° |
| C32 | C31 | C30 | H16 | 142.1° | 60.8° |
| C32 | C31 | H22 | H23 | 117.1° | 120.2° |
| C31 | C32 | H24 | H25 | 115.8° | 120.1° |
| C31 | C32 | C33 | H26 | 97.4° | 62.3° |
| H1 | C3 | C4 | H17 | 2.5° | 0.0° |
| H2 | C41 | N44 | H37 | 137.0° | 120.1° |
| H3 | C41 | N44 | H37 | 18.6° | 119.9° |
| H4 | C43 | H5 | H6 | 120.0° | 120.0° |
| H7 | C45 | H8 | H9 | 120.0° | 120.0° |
| H12 | C26 | C27 | H14 | 59.7° | 61.6° |
| H13 | C26 | C27 | H14 | 61.2° | 61.6° |
| H15 | C30 | C31 | H22 | 20.9° | 59.2° |
| H15 | C30 | C31 | H23 | 138.9° | 60.8° |
| H16 | C30 | C31 | H22 | 96.9° | 179.2° |
| H16 | C30 | C31 | H23 | 21.2° | 59.2° |
| H17 | C4 | C5 | H18 | 2.0° | 0.1° |
| H19 | C9 | C10 | H20 | 0.8° | 0.4° |
| H22 | C31 | C32 | H24 | 98.8° | 57.6° |
| H22 | C31 | C32 | H25 | 18.6° | 177.7° |
| H23 | C31 | C32 | H24 | 19.2° | 62.5° |
| H23 | C31 | C32 | H25 | 136.6° | 57.6° |
| H24 | C32 | C33 | H26 | 141.3° | 57.6° |
| H25 | C32 | C33 | H26 | 23.9° | 177.8° |
| H26 | C33 | C34 | H27 | 177.2° | 179.1° |
| H26 | C33 | C34 | H28 | 57.6° | 59.3° |
| H30 | C36 | C37 | H32 | 178.5° | 180.0° |
| H30 | C36 | C37 | H33 | 58.8° | 60.0° |
| H31 | C36 | C37 | H32 | 63.0° | 59.9° |
| H31 | C36 | C37 | H33 | 177.4° | 180.0° |
| H32 | C37 | C38 | H34 | 172.4° | 180.0° |
| H32 | C37 | C38 | H35 | 52.7° | 59.9° |
| H33 | C37 | C38 | H34 | 68.0° | 60.0° |
| H33 | C37 | C38 | H35 | 172.4° | 179.9° |
| H34 | C38 | N39 | H36 | 14.9° | 120.0° |
| H35 | C38 | N39 | H36 | 134.5° | 120.0° |
