7KS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O21 | S17 | doub | 1.42Å | 1.44Å | |
| C20 | C18 | sing | 1.53Å | 1.50Å | |
| C20 | C19 | sing | 1.53Å | 1.49Å | |
| C18 | S17 | sing | 1.81Å | 1.79Å | |
| C18 | C19 | sing | 1.53Å | 1.50Å | |
| S17 | C16 | sing | 1.76Å | 1.79Å | |
| S17 | O22 | doub | 1.42Å | 1.44Å | |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.40Å | 1.39Å | Aromatic |
| C16 | C10 | doub | 1.38Å | 1.41Å | Aromatic |
| C13 | N15 | sing | 1.40Å | 1.42Å | |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | C8 | sing | 1.51Å | 1.51Å | |
| N15 | C25 | sing | 1.35Å | 1.35Å | |
| C8 | N9 | sing | 1.48Å | 1.48Å | |
| C48 | C24 | sing | 1.53Å | 1.54Å | |
| O41 | C40 | doub | 1.22Å | 1.22Å | |
| C25 | C27 | sing | 1.49Å | 1.51Å | |
| C25 | O26 | doub | 1.21Å | 1.23Å | |
| C27 | C24 | sing | 1.53Å | 1.54Å | |
| N9 | C40 | sing | 1.36Å | 1.35Å | |
| N9 | C23 | sing | 1.46Å | 1.46Å | |
| C40 | C1 | sing | 1.51Å | 1.53Å | |
| C24 | C4 | sing | 1.51Å | 1.54Å | |
| C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| N28 | C1 | sing | 1.47Å | 1.45Å | |
| N28 | C29 | sing | 1.40Å | 1.39Å | |
| C1 | C2 | sing | 1.50Å | 1.52Å | |
| C2 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C30 | C29 | doub | 1.40Å | 1.39Å | Aromatic |
| C30 | C31 | sing | 1.36Å | 1.36Å | Aromatic |
| C29 | C34 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | O42 | sing | 1.36Å | 1.37Å | |
| C5 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| O42 | C44 | sing | 1.43Å | 1.43Å | |
| C7 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C31 | C32 | doub | 1.40Å | 1.42Å | Aromatic |
| F46 | C45 | sing | 1.40Å | 1.36Å | |
| C34 | C33 | doub | 1.40Å | 1.41Å | Aromatic |
| C44 | C45 | sing | 1.53Å | 1.53Å | |
| C45 | F47 | sing | 1.40Å | 1.36Å | |
| C32 | C33 | sing | 1.42Å | 1.43Å | Aromatic |
| C32 | C35 | sing | 1.41Å | 1.45Å | Aromatic |
| C33 | C38 | sing | 1.41Å | 1.42Å | Aromatic |
| N39 | C35 | sing | 1.39Å | 1.35Å | |
| C35 | N36 | doub | 1.32Å | 1.35Å | Aromatic |
| C38 | F43 | sing | 1.35Å | 1.36Å | |
| C38 | C37 | doub | 1.36Å | 1.40Å | Aromatic |
| N36 | C37 | sing | 1.33Å | 1.34Å | Aromatic |
| C18 | H59 | sing | 1.09Å | 1.10Å | |
| C19 | H61 | sing | 1.09Å | 1.10Å | |
| C19 | H60 | sing | 1.09Å | 1.10Å | |
| C20 | H63 | sing | 1.09Å | 1.10Å | |
| C20 | H62 | sing | 1.09Å | 1.10Å | |
| C23 | H64 | sing | 1.09Å | 1.10Å | |
| C23 | H66 | sing | 1.09Å | 1.10Å | |
| C23 | H65 | sing | 1.09Å | 1.10Å | |
| C24 | H67 | sing | 1.09Å | 1.10Å | |
| C11 | H55 | sing | 1.08Å | 1.08Å | |
| C12 | H56 | sing | 1.08Å | 1.08Å | |
| C34 | H73 | sing | 1.08Å | 1.08Å | |
| C27 | H68 | sing | 1.10Å | 1.10Å | |
| C27 | H69 | sing | 1.09Å | 1.10Å | |
| C1 | H49 | sing | 1.09Å | 1.10Å | |
| C3 | H50 | sing | 1.08Å | 1.08Å | |
| C6 | H51 | sing | 1.08Å | 1.08Å | |
| C7 | H52 | sing | 1.08Å | 1.08Å | |
| C8 | H53 | sing | 1.09Å | 1.10Å | |
| C8 | H54 | sing | 1.09Å | 1.10Å | |
| C14 | H57 | sing | 1.08Å | 1.08Å | |
| N15 | H58 | sing | 0.98Å | 1.00Å | |
| N28 | H70 | sing | 0.97Å | 1.00Å | |
| C30 | H71 | sing | 1.08Å | 1.08Å | |
| C31 | H72 | sing | 1.08Å | 1.08Å | |
| C37 | H74 | sing | 1.08Å | 1.08Å | |
| N39 | H76 | sing | 0.97Å | 1.00Å | |
| N39 | H75 | sing | 0.97Å | 1.00Å | |
| C44 | H78 | sing | 1.09Å | 1.10Å | |
| C44 | H77 | sing | 1.09Å | 1.10Å | |
| C45 | H79 | sing | 1.09Å | 1.10Å | |
| C48 | H80 | sing | 1.09Å | 1.10Å | |
| C48 | H81 | sing | 1.09Å | 1.10Å | |
| C48 | H82 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O21 | S17 | C18 | 107.6° | 110.5° |
| O21 | S17 | C16 | 108.2° | 104.3° |
| O21 | S17 | O22 | 118.3° | 121.0° |
| C18 | C20 | C19 | 60.1° | 60.0° |
| C20 | C18 | S17 | 120.3° | 117.5° |
| C20 | C18 | C19 | 59.7° | 60.0° |
| C20 | C18 | H59 | 116.6° | 117.5° |
| C18 | C20 | H63 | 120.0° | 117.5° |
| C18 | C20 | H62 | 120.0° | 117.5° |
| C20 | C19 | C18 | 60.1° | 60.0° |
| C20 | C19 | H61 | 120.0° | 117.5° |
| C20 | C19 | H60 | 120.0° | 117.5° |
| C19 | C20 | H63 | 120.0° | 117.5° |
| C19 | C20 | H62 | 120.0° | 117.5° |
| S17 | C18 | C19 | 122.5° | 117.5° |
| C18 | S17 | C16 | 102.8° | 104.4° |
| C18 | S17 | O22 | 108.2° | 110.5° |
| S17 | C18 | H59 | 112.0° | 115.5° |
| C19 | C18 | H59 | 116.6° | 117.5° |
| C18 | C19 | H61 | 120.0° | 117.5° |
| C18 | C19 | H60 | 120.0° | 117.5° |
| C16 | S17 | O22 | 110.6° | 104.3° |
| S17 | C16 | C11 | 114.4° | 119.7° |
| S17 | C16 | C10 | 124.5° | 120.5° |
| C12 | C11 | C16 | 120.3° | 120.6° |
| C11 | C12 | C13 | 120.1° | 120.2° |
| C12 | C11 | H55 | 119.9° | 120.0° |
| C11 | C12 | H56 | 120.0° | 120.3° |
| C11 | C16 | C10 | 121.0° | 119.8° |
| C16 | C11 | H55 | 119.8° | 119.4° |
| C12 | C13 | N15 | 120.3° | 117.2° |
| C12 | C13 | C14 | 119.4° | 118.5° |
| C13 | C12 | H56 | 120.0° | 119.5° |
| C16 | C10 | C14 | 117.2° | 119.5° |
| C16 | C10 | C8 | 123.6° | 121.3° |
| N15 | C13 | C14 | 120.1° | 124.3° |
| C13 | N15 | C25 | 127.2° | 124.3° |
| C13 | N15 | H58 | 116.4° | 118.1° |
| C13 | C14 | C10 | 122.0° | 121.4° |
| C13 | C14 | H57 | 119.0° | 121.6° |
| C14 | C10 | C8 | 119.3° | 119.2° |
| C10 | C14 | H57 | 119.0° | 117.0° |
| C10 | C8 | N9 | 114.5° | 110.2° |
| C10 | C8 | H53 | 108.2° | 110.0° |
| C10 | C8 | H54 | 108.2° | 109.3° |
| N15 | C25 | C27 | 114.9° | 122.6° |
| N15 | C25 | O26 | 123.6° | 118.0° |
| C25 | N15 | H58 | 116.4° | 117.6° |
| C8 | N9 | C40 | 117.1° | 116.6° |
| C8 | N9 | C23 | 116.3° | 120.7° |
| N9 | C8 | H53 | 108.2° | 108.9° |
| N9 | C8 | H54 | 108.2° | 109.4° |
| C48 | C24 | C27 | 110.0° | 109.6° |
| C48 | C24 | C4 | 115.7° | 109.4° |
| C48 | C24 | H67 | 106.2° | 110.5° |
| C24 | C48 | H80 | 109.5° | 109.5° |
| C24 | C48 | H81 | 109.5° | 109.4° |
| C24 | C48 | H82 | 109.5° | 109.4° |
| O41 | C40 | N9 | 121.0° | 119.0° |
| O41 | C40 | C1 | 118.3° | 118.4° |
| C27 | C25 | O26 | 121.4° | 119.4° |
| C25 | C27 | C24 | 113.1° | 113.5° |
| C25 | C27 | H68 | 108.6° | 107.7° |
| C25 | C27 | H69 | 108.6° | 109.7° |
| C27 | C24 | C4 | 111.8° | 107.2° |
| C27 | C24 | H67 | 106.2° | 110.3° |
| C24 | C27 | H68 | 108.6° | 107.5° |
| C24 | C27 | H69 | 108.5° | 108.9° |
| C40 | N9 | C23 | 126.4° | 122.6° |
| N9 | C40 | C1 | 120.7° | 122.7° |
| N9 | C23 | H64 | 109.5° | 109.5° |
| N9 | C23 | H66 | 109.5° | 109.4° |
| N9 | C23 | H65 | 109.5° | 109.5° |
| C40 | C1 | N28 | 110.2° | 108.6° |
| C40 | C1 | C2 | 109.2° | 109.9° |
| C40 | C1 | H49 | 108.4° | 111.0° |
| C24 | C4 | C3 | 122.6° | 118.7° |
| C24 | C4 | C5 | 120.0° | 121.5° |
| C4 | C24 | H67 | 106.3° | 109.8° |
| C4 | C3 | C2 | 122.0° | 120.6° |
| C3 | C4 | C5 | 117.3° | 119.8° |
| C4 | C3 | H50 | 119.0° | 120.2° |
| C3 | C2 | C1 | 120.7° | 119.6° |
| C3 | C2 | C7 | 118.8° | 119.7° |
| C2 | C3 | H50 | 119.0° | 119.2° |
| C4 | C5 | O42 | 115.7° | 120.7° |
| C4 | C5 | C6 | 121.1° | 119.7° |
| C1 | N28 | C29 | 126.0° | 120.0° |
| N28 | C1 | C2 | 110.9° | 108.6° |
| N28 | C1 | H49 | 109.4° | 108.7° |
| C1 | N28 | H70 | 105.2° | 120.0° |
| N28 | C29 | C30 | 118.3° | 119.6° |
| N28 | C29 | C34 | 121.6° | 119.7° |
| C29 | N28 | H70 | 105.2° | 120.0° |
| C1 | C2 | C7 | 120.3° | 120.8° |
| C2 | C1 | H49 | 108.6° | 109.9° |
| C2 | C7 | C6 | 121.0° | 120.1° |
| C2 | C7 | H52 | 119.5° | 120.2° |
| C29 | C30 | C31 | 120.9° | 120.9° |
| C30 | C29 | C34 | 120.1° | 120.7° |
| C29 | C30 | H71 | 119.5° | 119.6° |
| C30 | C31 | C32 | 121.2° | 119.8° |
| C31 | C30 | H71 | 119.6° | 119.5° |
| C30 | C31 | H72 | 119.4° | 120.1° |
| C29 | C34 | C33 | 120.8° | 119.3° |
| C29 | C34 | H73 | 119.6° | 120.3° |
| O42 | C5 | C6 | 123.2° | 119.6° |
| C5 | O42 | C44 | 117.4° | 117.0° |
| C5 | C6 | C7 | 119.8° | 120.2° |
| C5 | C6 | H51 | 120.1° | 119.8° |
| O42 | C44 | C45 | 106.3° | 109.5° |
| O42 | C44 | H78 | 110.3° | 109.5° |
| O42 | C44 | H77 | 110.2° | 109.4° |
| C7 | C6 | H51 | 120.1° | 119.9° |
| C6 | C7 | H52 | 119.5° | 119.8° |
| C31 | C32 | C33 | 118.1° | 119.6° |
| C31 | C32 | C35 | 124.2° | 121.9° |
| C32 | C31 | H72 | 119.4° | 120.1° |
| F46 | C45 | C44 | 110.2° | 109.5° |
| F46 | C45 | F47 | 103.8° | 109.4° |
| F46 | C45 | H79 | 112.7° | 109.5° |
| C34 | C33 | C32 | 118.9° | 119.6° |
| C34 | C33 | C38 | 122.9° | 122.1° |
| C33 | C34 | H73 | 119.6° | 120.3° |
| C44 | C45 | F47 | 107.4° | 109.5° |
| C45 | C44 | H78 | 110.2° | 109.5° |
| C45 | C44 | H77 | 110.3° | 109.5° |
| C44 | C45 | H79 | 109.9° | 109.5° |
| F47 | C45 | H79 | 112.6° | 109.5° |
| C33 | C32 | C35 | 117.6° | 118.5° |
| C32 | C33 | C38 | 118.2° | 118.3° |
| C32 | C35 | N39 | 122.1° | 120.1° |
| C32 | C35 | N36 | 122.0° | 119.7° |
| C33 | C38 | F43 | 119.8° | 120.6° |
| C33 | C38 | C37 | 119.1° | 118.8° |
| N39 | C35 | N36 | 115.8° | 120.1° |
| C35 | N39 | H76 | 109.5° | 120.0° |
| C35 | N39 | H75 | 109.5° | 120.0° |
| C35 | N36 | C37 | 119.7° | 122.7° |
| F43 | C38 | C37 | 121.1° | 120.6° |
| C38 | C37 | N36 | 123.3° | 121.9° |
| C38 | C37 | H74 | 118.3° | 119.0° |
| N36 | C37 | H74 | 118.3° | 119.0° |
| H61 | C19 | H60 | 109.5° | 115.6° |
| H63 | C20 | H62 | 109.5° | 115.6° |
| H64 | C23 | H66 | 109.5° | 109.5° |
| H64 | C23 | H65 | 109.4° | 109.5° |
| H66 | C23 | H65 | 109.5° | 109.5° |
| H68 | C27 | H69 | 109.5° | 109.4° |
| H53 | C8 | H54 | 109.5° | 109.0° |
| H76 | N39 | H75 | 109.5° | 120.0° |
| H78 | C44 | H77 | 109.5° | 109.5° |
| H80 | C48 | H81 | 109.5° | 109.5° |
| H80 | C48 | H82 | 109.5° | 109.5° |
| H81 | C48 | H82 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O21 | S17 | C18 | C20 | 86.6° | 137.0° |
| O21 | S17 | C18 | C16 | 114.1° | 111.6° |
| O21 | S17 | C18 | O22 | 128.9° | 136.7° |
| O21 | S17 | C18 | C19 | 157.9° | 68.3° |
| O21 | S17 | C16 | O22 | 131.1° | 127.9° |
| O21 | S17 | C16 | C11 | 26.3° | 0.7° |
| O21 | S17 | C16 | C10 | 157.8° | 178.9° |
| O21 | S17 | C18 | H59 | 56.0° | 77.4° |
| C18 | C20 | C19 | H63 | 109.5° | 107.5° |
| C18 | C20 | C19 | H62 | 109.5° | 107.5° |
| C20 | C18 | S17 | C19 | 71.4° | 68.6° |
| C20 | C18 | S17 | H59 | 142.6° | 145.7° |
| C20 | C18 | C19 | H59 | 106.7° | 107.5° |
| C20 | C18 | S17 | C16 | 159.4° | 111.4° |
| C20 | C18 | S17 | O22 | 42.3° | 0.3° |
| C18 | C20 | C19 | H61 | 109.5° | 107.5° |
| C18 | C20 | C19 | H60 | 109.5° | 107.4° |
| C18 | C20 | H63 | H62 | 144.6° | 145.7° |
| C20 | C19 | H61 | H60 | 144.7° | 145.7° |
| C19 | C20 | H63 | H62 | 144.7° | 145.7° |
| S17 | C18 | C19 | H59 | 144.6° | 145.0° |
| C18 | S17 | C16 | O22 | 115.3° | 116.1° |
| C18 | S17 | C16 | C11 | 87.4° | 115.3° |
| C18 | S17 | C16 | C10 | 88.5° | 65.0° |
| S17 | C18 | C19 | H61 | 141.8° | 0.0° |
| S17 | C18 | C19 | H60 | 0.8° | 145.0° |
| S17 | C18 | C20 | H63 | 138.2° | 145.0° |
| S17 | C18 | C20 | H62 | 2.8° | 0.0° |
| C19 | C18 | S17 | C16 | 88.0° | 180.0° |
| C19 | C18 | S17 | O22 | 29.0° | 68.4° |
| C18 | C19 | H61 | H60 | 144.6° | 145.7° |
| S17 | C16 | C11 | C12 | 174.1° | 179.6° |
| S17 | C16 | C11 | C10 | 176.0° | 179.7° |
| S17 | C16 | C10 | C14 | 174.3° | 178.6° |
| S17 | C16 | C10 | C8 | 6.9° | 1.5° |
| C16 | S17 | C18 | H59 | 58.0° | 34.3° |
| S17 | C16 | C11 | H55 | 5.9° | 0.9° |
| O22 | S17 | C16 | C11 | 157.4° | 128.6° |
| O22 | S17 | C16 | C10 | 26.7° | 51.1° |
| O22 | S17 | C18 | H59 | 175.1° | 145.9° |
| C12 | C11 | C16 | H55 | 180.0° | 179.5° |
| C11 | C12 | C13 | H56 | 180.0° | 179.8° |
| C12 | C11 | C16 | C10 | 1.9° | 0.8° |
| C11 | C12 | C13 | N15 | 173.2° | 178.6° |
| C11 | C12 | C13 | C14 | 1.6° | 1.6° |
| C16 | C11 | C12 | C13 | 0.4° | 0.5° |
| C11 | C16 | C10 | C14 | 1.3° | 1.1° |
| C11 | C16 | C10 | C8 | 177.5° | 178.9° |
| C16 | C11 | C12 | H56 | 179.6° | 179.3° |
| C12 | C13 | N15 | C14 | 174.7° | 179.7° |
| C12 | C13 | C14 | C10 | 2.2° | 3.5° |
| C12 | C13 | N15 | C25 | 154.3° | 166.7° |
| C13 | C12 | C11 | H55 | 179.6° | 179.0° |
| C12 | C13 | C14 | H57 | 177.8° | 173.4° |
| C12 | C13 | N15 | H58 | 25.7° | 13.3° |
| C16 | C10 | C14 | C13 | 0.7° | 3.3° |
| C16 | C10 | C14 | C8 | 178.9° | 180.0° |
| C16 | C10 | C8 | N9 | 168.4° | 122.2° |
| C10 | C16 | C11 | H55 | 178.1° | 178.8° |
| C16 | C10 | C8 | H53 | 47.7° | 2.1° |
| C16 | C10 | C8 | H54 | 70.8° | 117.5° |
| C16 | C10 | C14 | H57 | 179.3° | 173.8° |
| N15 | C13 | C14 | C10 | 172.6° | 176.8° |
| C13 | N15 | C25 | H58 | 180.0° | 180.0° |
| C13 | N15 | C25 | C27 | 153.0° | 1.9° |
| C13 | N15 | C25 | O26 | 22.7° | 177.6° |
| N15 | C13 | C12 | H56 | 6.8° | 1.1° |
| N15 | C13 | C14 | H57 | 7.4° | 6.3° |
| C13 | C14 | C10 | H57 | 180.0° | 177.1° |
| C13 | C14 | C10 | C8 | 179.6° | 176.7° |
| C14 | C13 | N15 | C25 | 31.0° | 13.5° |
| C14 | C13 | C12 | H56 | 178.4° | 178.6° |
| C14 | C13 | N15 | H58 | 149.0° | 166.4° |
| C14 | C10 | C8 | N9 | 12.8° | 57.7° |
| C14 | C10 | C8 | H53 | 133.5° | 177.8° |
| C14 | C10 | C8 | H54 | 108.0° | 62.6° |
| C10 | C8 | N9 | H53 | 120.7° | 120.7° |
| C10 | C8 | N9 | H54 | 120.8° | 120.2° |
| C10 | C8 | N9 | C40 | 76.2° | 129.9° |
| C10 | C8 | N9 | C23 | 100.3° | 50.7° |
| C10 | C8 | H53 | H54 | 117.7° | 119.8° |
| C8 | C10 | C14 | H57 | 0.4° | 6.2° |
| N15 | C25 | C27 | O26 | 175.8° | 179.5° |
| N15 | C25 | C27 | C24 | 86.6° | 164.0° |
| N15 | C25 | C27 | H68 | 152.9° | 45.1° |
| N15 | C25 | C27 | H69 | 33.9° | 74.0° |
| C8 | N9 | C40 | O41 | 4.0° | 3.5° |
| C8 | N9 | C40 | C23 | 176.1° | 179.4° |
| C8 | N9 | C40 | C1 | 177.7° | 176.7° |
| C8 | N9 | C23 | H64 | 180.0° | 90.0° |
| C8 | N9 | C23 | H66 | 60.0° | 150.0° |
| C8 | N9 | C23 | H65 | 60.0° | 30.0° |
| N9 | C8 | H53 | H54 | 117.7° | 119.3° |
| C48 | C24 | C27 | C25 | 82.8° | 85.0° |
| C48 | C24 | C27 | C4 | 130.0° | 118.6° |
| C48 | C24 | C27 | H67 | 114.5° | 121.8° |
| C48 | C24 | C4 | H67 | 117.5° | 121.4° |
| C48 | C24 | C4 | C3 | 21.5° | 107.8° |
| C48 | C24 | C4 | C5 | 162.2° | 72.2° |
| C48 | C24 | C27 | H68 | 156.7° | 156.0° |
| C48 | C24 | C27 | H69 | 37.7° | 37.5° |
| C24 | C48 | H80 | H81 | 120.0° | 120.0° |
| C24 | C48 | H80 | H82 | 120.0° | 120.0° |
| C24 | C48 | H81 | H82 | 120.0° | 119.9° |
| O41 | C40 | N9 | C1 | 178.3° | 179.9° |
| O41 | C40 | N9 | C23 | 179.9° | 177.1° |
| O41 | C40 | C1 | N28 | 11.8° | 29.1° |
| O41 | C40 | C1 | C2 | 110.3° | 89.5° |
| O41 | C40 | C1 | H49 | 131.5° | 148.7° |
| C25 | C27 | C24 | H68 | 120.5° | 119.0° |
| C25 | C27 | C24 | H69 | 120.5° | 122.5° |
| C25 | C27 | C24 | C4 | 47.2° | 156.4° |
| C25 | C27 | C24 | H67 | 162.7° | 36.8° |
| C25 | C27 | H68 | H69 | 118.4° | 119.2° |
| C27 | C25 | N15 | H58 | 26.9° | 178.1° |
| O26 | C25 | C27 | C24 | 89.3° | 15.5° |
| O26 | C25 | C27 | H68 | 31.3° | 134.4° |
| O26 | C25 | C27 | H69 | 150.2° | 106.5° |
| O26 | C25 | N15 | H58 | 157.3° | 2.4° |
| C27 | C24 | C4 | H67 | 115.5° | 119.8° |
| C27 | C24 | C4 | C3 | 105.5° | 11.0° |
| C27 | C24 | C4 | C5 | 70.8° | 169.0° |
| C24 | C27 | H68 | H69 | 118.3° | 118.1° |
| C27 | C24 | C48 | H80 | 180.0° | 177.3° |
| C27 | C24 | C48 | H81 | 60.0° | 62.7° |
| C27 | C24 | C48 | H82 | 60.0° | 57.3° |
| N9 | C40 | C1 | N28 | 166.6° | 151.0° |
| N9 | C40 | C1 | C2 | 71.3° | 90.3° |
| C40 | N9 | C23 | H64 | 3.9° | 90.6° |
| C40 | N9 | C23 | H66 | 123.9° | 29.4° |
| C40 | N9 | C23 | H65 | 116.1° | 149.3° |
| N9 | C40 | C1 | H49 | 46.8° | 31.5° |
| C40 | N9 | C8 | H53 | 44.5° | 109.4° |
| C40 | N9 | C8 | H54 | 163.0° | 9.7° |
| C23 | N9 | C40 | C1 | 1.6° | 2.8° |
| N9 | C23 | H64 | H66 | 120.0° | 120.0° |
| N9 | C23 | H64 | H65 | 120.0° | 120.0° |
| N9 | C23 | H66 | H65 | 120.0° | 120.0° |
| C23 | N9 | C8 | H53 | 139.0° | 70.0° |
| C23 | N9 | C8 | H54 | 20.5° | 170.9° |
| C40 | C1 | C2 | C3 | 56.9° | 6.8° |
| C40 | C1 | N28 | C2 | 121.1° | 119.5° |
| C40 | C1 | N28 | H49 | 119.2° | 120.9° |
| C40 | C1 | N28 | C29 | 161.5° | 85.5° |
| C40 | C1 | C2 | H49 | 118.0° | 122.4° |
| C40 | C1 | C2 | C7 | 127.3° | 173.0° |
| C40 | C1 | N28 | H70 | 76.3° | 94.5° |
| C24 | C4 | C3 | C5 | 176.4° | 180.0° |
| C24 | C4 | C3 | C2 | 174.5° | 178.4° |
| C24 | C4 | C5 | O42 | 8.0° | 0.0° |
| C24 | C4 | C5 | C6 | 174.0° | 179.8° |
| C4 | C24 | C27 | H68 | 73.3° | 37.3° |
| C4 | C24 | C27 | H69 | 167.7° | 81.1° |
| C24 | C4 | C3 | H50 | 5.5° | 3.0° |
| C4 | C24 | C48 | H80 | 52.1° | 60.0° |
| C4 | C24 | C48 | H81 | 172.1° | 180.0° |
| C4 | C24 | C48 | H82 | 67.9° | 60.0° |
| C4 | C3 | C2 | H50 | 180.0° | 178.6° |
| C4 | C3 | C2 | C1 | 175.6° | 178.3° |
| C4 | C3 | C2 | C7 | 0.2° | 2.0° |
| C3 | C4 | C5 | O42 | 175.6° | 180.0° |
| C3 | C4 | C5 | C6 | 2.5° | 0.2° |
| C3 | C4 | C24 | H67 | 139.1° | 130.8° |
| C2 | C3 | C4 | C5 | 1.9° | 1.6° |
| C3 | C2 | C1 | N28 | 64.7° | 125.5° |
| C3 | C2 | C1 | C7 | 175.7° | 179.7° |
| C3 | C2 | C7 | C6 | 1.7° | 0.8° |
| C3 | C2 | C1 | H49 | 175.0° | 115.7° |
| C3 | C2 | C7 | H52 | 178.3° | 179.3° |
| C4 | C5 | O42 | C6 | 178.0° | 179.8° |
| C4 | C5 | O42 | C44 | 168.5° | 180.0° |
| C4 | C5 | C6 | C7 | 1.1° | 0.9° |
| C5 | C4 | C24 | H67 | 44.7° | 49.2° |
| C5 | C4 | C3 | H50 | 178.2° | 177.0° |
| C4 | C5 | C6 | H51 | 178.9° | 179.3° |
| C1 | N28 | C29 | H70 | 122.2° | 180.0° |
| N28 | C1 | C2 | H49 | 120.3° | 118.8° |
| N28 | C1 | C2 | C7 | 111.0° | 54.3° |
| C1 | N28 | C29 | C30 | 173.8° | 0.0° |
| C1 | N28 | C29 | C34 | 5.6° | 180.0° |
| C29 | N28 | C1 | C2 | 77.4° | 155.0° |
| N28 | C29 | C30 | C34 | 179.5° | 180.0° |
| N28 | C29 | C30 | C31 | 176.1° | 180.0° |
| N28 | C29 | C34 | C33 | 177.7° | 180.0° |
| N28 | C29 | C34 | H73 | 2.3° | 0.3° |
| C29 | N28 | C1 | H49 | 42.3° | 35.4° |
| N28 | C29 | C30 | H71 | 3.9° | 0.0° |
| C1 | C2 | C7 | C6 | 174.1° | 179.4° |
| C1 | C2 | C3 | H50 | 4.4° | 3.1° |
| C1 | C2 | C7 | H52 | 5.9° | 0.4° |
| C2 | C1 | N28 | H70 | 44.8° | 25.0° |
| C2 | C7 | C6 | C5 | 1.1° | 0.6° |
| C2 | C7 | C6 | H52 | 180.0° | 179.9° |
| C7 | C2 | C1 | H49 | 9.3° | 64.6° |
| C7 | C2 | C3 | H50 | 179.8° | 176.7° |
| C2 | C7 | C6 | H51 | 178.9° | 179.6° |
| C29 | C30 | C31 | H71 | 180.0° | 180.0° |
| C29 | C30 | C31 | C32 | 2.7° | 0.3° |
| C30 | C29 | C34 | C33 | 1.7° | 0.0° |
| C30 | C29 | C34 | H73 | 178.3° | 179.7° |
| C30 | C29 | N28 | H70 | 51.6° | 180.0° |
| C29 | C30 | C31 | H72 | 177.3° | 180.0° |
| C31 | C30 | C29 | C34 | 3.3° | 0.0° |
| C30 | C31 | C32 | H72 | 180.0° | 179.7° |
| C30 | C31 | C32 | C33 | 0.4° | 0.5° |
| C30 | C31 | C32 | C35 | 177.9° | 180.0° |
| C29 | C34 | C33 | H73 | 180.0° | 179.6° |
| C29 | C34 | C33 | C32 | 0.5° | 0.3° |
| C29 | C34 | C33 | C38 | 179.2° | 179.7° |
| C34 | C29 | N28 | H70 | 127.8° | 0.0° |
| C34 | C29 | C30 | H71 | 176.7° | 179.9° |
| O42 | C5 | C6 | C7 | 176.8° | 178.9° |
| C5 | O42 | C44 | C45 | 175.2° | 180.0° |
| O42 | C5 | C6 | H51 | 3.2° | 0.9° |
| C5 | O42 | C44 | H78 | 55.7° | 60.0° |
| C5 | O42 | C44 | H77 | 65.3° | 60.0° |
| C6 | C5 | O42 | C44 | 9.5° | 0.2° |
| C5 | C6 | C7 | H51 | 180.0° | 179.8° |
| C5 | C6 | C7 | H52 | 178.9° | 179.3° |
| O42 | C44 | C45 | F46 | 56.4° | 59.9° |
| O42 | C44 | C45 | H78 | 119.5° | 120.0° |
| O42 | C44 | C45 | H77 | 119.5° | 120.0° |
| O42 | C44 | C45 | F47 | 168.8° | 60.0° |
| O42 | C44 | H78 | H77 | 121.4° | 120.0° |
| O42 | C44 | C45 | H79 | 68.3° | 180.0° |
| C31 | C32 | C33 | C34 | 1.2° | 0.5° |
| C31 | C32 | C33 | C35 | 178.4° | 179.5° |
| C31 | C32 | C33 | C38 | 178.6° | 179.5° |
| C31 | C32 | C35 | N39 | 4.7° | 0.0° |
| C31 | C32 | C35 | N36 | 177.7° | 180.0° |
| C32 | C31 | C30 | H71 | 177.3° | 179.7° |
| F46 | C45 | C44 | F47 | 112.4° | 119.9° |
| F46 | C45 | C44 | H79 | 124.8° | 120.1° |
| F46 | C45 | F47 | H79 | 122.2° | 120.0° |
| F46 | C45 | C44 | H78 | 175.9° | 179.9° |
| F46 | C45 | C44 | H77 | 63.1° | 60.0° |
| C34 | C33 | C32 | C38 | 179.8° | 180.0° |
| C34 | C33 | C32 | C35 | 179.6° | 180.0° |
| C34 | C33 | C38 | F43 | 1.9° | 0.0° |
| C34 | C33 | C38 | C37 | 179.4° | 179.0° |
| C44 | C45 | F47 | H79 | 121.2° | 120.0° |
| C45 | C44 | H78 | H77 | 121.5° | 120.0° |
| F47 | C45 | C44 | H78 | 71.7° | 60.0° |
| F47 | C45 | C44 | H77 | 49.3° | 179.9° |
| C33 | C32 | C35 | N39 | 177.0° | 179.5° |
| C33 | C32 | C35 | N36 | 0.6° | 0.5° |
| C32 | C33 | C38 | F43 | 178.3° | 180.0° |
| C32 | C33 | C38 | C37 | 0.3° | 1.0° |
| C32 | C33 | C34 | H73 | 179.5° | 180.0° |
| C33 | C32 | C31 | H72 | 179.6° | 179.8° |
| C35 | C32 | C33 | C38 | 0.2° | 0.0° |
| C32 | C35 | N39 | N36 | 177.8° | 180.0° |
| C32 | C35 | N36 | C37 | 1.2° | 0.0° |
| C35 | C32 | C31 | H72 | 2.1° | 0.3° |
| C32 | C35 | N39 | H76 | 177.8° | 0.0° |
| C32 | C35 | N39 | H75 | 57.7° | 180.0° |
| C33 | C38 | F43 | C37 | 178.6° | 178.9° |
| C33 | C38 | C37 | N36 | 0.2° | 1.6° |
| C38 | C33 | C34 | H73 | 0.7° | 0.0° |
| C33 | C38 | C37 | H74 | 179.7° | 179.5° |
| N39 | C35 | N36 | C37 | 176.6° | 180.0° |
| C35 | N39 | H76 | H75 | 120.0° | 180.0° |
| C35 | N36 | C37 | C38 | 1.0° | 1.1° |
| C35 | N36 | C37 | H74 | 179.0° | 180.0° |
| N36 | C35 | N39 | H76 | 0.0° | 180.0° |
| N36 | C35 | N39 | H75 | 120.0° | 0.1° |
| F43 | C38 | C37 | N36 | 178.9° | 179.5° |
| F43 | C38 | C37 | H74 | 1.1° | 0.5° |
| C38 | C37 | N36 | H74 | 180.0° | 178.9° |
| H59 | C18 | C19 | H61 | 2.8° | 145.0° |
| H59 | C18 | C19 | H60 | 143.8° | 0.0° |
| H59 | C18 | C20 | H63 | 2.8° | 0.0° |
| H59 | C18 | C20 | H62 | 143.8° | 145.0° |
| H61 | C19 | C20 | H63 | 0.0° | 145.0° |
| H61 | C19 | C20 | H62 | 141.0° | 0.0° |
| H60 | C19 | C20 | H63 | 141.0° | 0.0° |
| H60 | C19 | C20 | H62 | 0.0° | 145.1° |
| H64 | C23 | H66 | H65 | 120.0° | 120.0° |
| H67 | C24 | C27 | H68 | 42.2° | 82.2° |
| H67 | C24 | C27 | H69 | 76.8° | 159.3° |
| H67 | C24 | C48 | H80 | 65.5° | 61.0° |
| H67 | C24 | C48 | H81 | 54.5° | 59.0° |
| H67 | C24 | C48 | H82 | 174.5° | 179.0° |
| H55 | C11 | C12 | H56 | 0.4° | 1.2° |
| H49 | C1 | N28 | H70 | 164.5° | 144.6° |
| H51 | C6 | C7 | H52 | 1.1° | 0.5° |
| H71 | C30 | C31 | H72 | 2.7° | 0.0° |
| H78 | C44 | C45 | H79 | 51.2° | 60.0° |
| H77 | C44 | C45 | H79 | 172.2° | 60.0° |
| H80 | C48 | H81 | H82 | 120.0° | 120.1° |
