XQW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C2 | sing | 1.40Å | 1.36Å | |
| C2 | C3 | sing | 1.51Å | 1.54Å | |
| C2 | F39 | sing | 1.40Å | 1.33Å | |
| C2 | F40 | sing | 1.40Å | 1.34Å | |
| C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C31 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| C5 | C32 | sing | 1.51Å | 1.51Å | |
| C6 | C7 | sing | 1.51Å | 1.52Å | |
| C6 | C30 | sing | 1.38Å | 1.41Å | Aromatic |
| C7 | C8 | sing | 1.53Å | 1.56Å | |
| C8 | C9 | sing | 1.51Å | 1.54Å | |
| C9 | O10 | doub | 1.21Å | 1.23Å | |
| C9 | N11 | sing | 1.35Å | 1.44Å | |
| N11 | C12 | sing | 1.47Å | 1.48Å | |
| N11 | C16 | sing | 1.47Å | 1.46Å | |
| C12 | C13 | sing | 1.53Å | 1.57Å | |
| C13 | N14 | sing | 1.47Å | 1.53Å | |
| N14 | C15 | sing | 1.47Å | 1.54Å | |
| N14 | S17 | sing | 1.66Å | 1.71Å | |
| C15 | C16 | sing | 1.53Å | 1.59Å | |
| S17 | O18 | doub | 1.42Å | 1.44Å | |
| S17 | O19 | doub | 1.42Å | 1.42Å | |
| S17 | C20 | sing | 1.76Å | 1.71Å | |
| C20 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| C20 | C29 | sing | 1.38Å | 1.41Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.40Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.41Å | Aromatic |
| C23 | S24 | sing | 1.76Å | 1.73Å | |
| C23 | C28 | sing | 1.38Å | 1.40Å | Aromatic |
| S24 | N25 | sing | 1.66Å | 1.62Å | |
| S24 | O26 | doub | 1.42Å | 1.44Å | |
| S24 | O27 | doub | 1.42Å | 1.42Å | |
| C28 | C29 | doub | 1.38Å | 1.41Å | Aromatic |
| C30 | C31 | doub | 1.38Å | 1.39Å | Aromatic |
| C32 | N33 | sing | 1.47Å | 1.46Å | |
| N33 | N34 | sing | 1.29Å | 1.36Å | Aromatic |
| N33 | N37 | sing | 1.29Å | 1.38Å | Aromatic |
| N34 | N35 | doub | 1.29Å | 1.29Å | Aromatic |
| N35 | C36 | sing | 1.33Å | 1.42Å | Aromatic |
| C36 | N37 | doub | 1.31Å | 1.37Å | Aromatic |
| C36 | C38 | sing | 1.51Å | 1.47Å | |
| C13 | H49 | sing | 1.09Å | 1.10Å | |
| C13 | H48 | sing | 1.09Å | 1.10Å | |
| C15 | H51 | sing | 1.09Å | 1.10Å | |
| C15 | H50 | sing | 1.09Å | 1.10Å | |
| C16 | H52 | sing | 1.09Å | 1.10Å | |
| C16 | H53 | sing | 1.09Å | 1.10Å | |
| C21 | H54 | sing | 1.08Å | 1.08Å | |
| C22 | H55 | sing | 1.08Å | 1.08Å | |
| C28 | H58 | sing | 1.08Å | 1.08Å | |
| C4 | H41 | sing | 1.08Å | 1.08Å | |
| C7 | H43 | sing | 1.09Å | 1.10Å | |
| C7 | H42 | sing | 1.09Å | 1.10Å | |
| C8 | H44 | sing | 1.09Å | 1.10Å | |
| C8 | H45 | sing | 1.09Å | 1.10Å | |
| C12 | H47 | sing | 1.09Å | 1.10Å | |
| C12 | H46 | sing | 1.09Å | 1.10Å | |
| N25 | H56 | sing | 0.97Å | 1.00Å | |
| N25 | H57 | sing | 0.97Å | 1.00Å | |
| C29 | H59 | sing | 1.08Å | 1.08Å | |
| C30 | H60 | sing | 1.08Å | 1.08Å | |
| C31 | H61 | sing | 1.08Å | 1.08Å | |
| C32 | H63 | sing | 1.09Å | 1.10Å | |
| C32 | H62 | sing | 1.09Å | 1.10Å | |
| C38 | H64 | sing | 1.09Å | 1.10Å | |
| C38 | H66 | sing | 1.09Å | 1.10Å | |
| C38 | H65 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C2 | C3 | 113.8° | 109.5° |
| F1 | C2 | F39 | 102.9° | 109.5° |
| F1 | C2 | F40 | 107.2° | 109.5° |
| C3 | C2 | F39 | 115.0° | 109.4° |
| C3 | C2 | F40 | 115.4° | 109.4° |
| C2 | C3 | C4 | 119.8° | 120.0° |
| C2 | C3 | C31 | 120.3° | 120.0° |
| F39 | C2 | F40 | 101.0° | 109.5° |
| C4 | C3 | C31 | 119.9° | 120.0° |
| C3 | C4 | C5 | 120.8° | 120.0° |
| C3 | C4 | H41 | 119.6° | 120.0° |
| C3 | C31 | C30 | 119.4° | 120.0° |
| C3 | C31 | H61 | 120.3° | 120.0° |
| C4 | C5 | C6 | 120.3° | 120.0° |
| C4 | C5 | C32 | 114.4° | 120.0° |
| C5 | C4 | H41 | 119.6° | 120.0° |
| C6 | C5 | C32 | 124.8° | 120.0° |
| C5 | C6 | C7 | 125.3° | 120.0° |
| C5 | C6 | C30 | 117.8° | 120.0° |
| C5 | C32 | N33 | 112.1° | 109.4° |
| C5 | C32 | H63 | 108.8° | 109.5° |
| C5 | C32 | H62 | 108.8° | 109.4° |
| C7 | C6 | C30 | 116.9° | 120.0° |
| C6 | C7 | C8 | 111.9° | 109.5° |
| C6 | C7 | H43 | 108.9° | 109.5° |
| C6 | C7 | H42 | 108.9° | 109.5° |
| C6 | C30 | C31 | 121.8° | 120.0° |
| C6 | C30 | H60 | 119.1° | 120.0° |
| C7 | C8 | C9 | 112.8° | 109.5° |
| C8 | C7 | H43 | 108.9° | 109.4° |
| C8 | C7 | H42 | 108.9° | 109.5° |
| C7 | C8 | H44 | 108.6° | 109.5° |
| C7 | C8 | H45 | 108.6° | 109.5° |
| C8 | C9 | O10 | 119.4° | 120.0° |
| C8 | C9 | N11 | 122.3° | 120.0° |
| C9 | C8 | H44 | 108.6° | 109.5° |
| C9 | C8 | H45 | 108.6° | 109.5° |
| O10 | C9 | N11 | 118.2° | 120.0° |
| C9 | N11 | C12 | 122.8° | 120.6° |
| C9 | N11 | C16 | 128.7° | 120.6° |
| C12 | N11 | C16 | 108.1° | 118.8° |
| N11 | C12 | C13 | 107.5° | 108.6° |
| N11 | C12 | H47 | 110.0° | 109.6° |
| N11 | C12 | H46 | 110.0° | 109.6° |
| N11 | C16 | C15 | 106.9° | 108.6° |
| N11 | C16 | H52 | 110.1° | 109.7° |
| N11 | C16 | H53 | 110.1° | 109.8° |
| C12 | C13 | N14 | 114.0° | 108.6° |
| C12 | C13 | H49 | 108.3° | 109.6° |
| C12 | C13 | H48 | 108.3° | 109.7° |
| C13 | C12 | H47 | 109.9° | 109.6° |
| C13 | C12 | H46 | 110.0° | 109.6° |
| C13 | N14 | C15 | 114.4° | 118.8° |
| C13 | N14 | S17 | 122.6° | 120.6° |
| N14 | C13 | H49 | 108.3° | 109.6° |
| N14 | C13 | H48 | 108.3° | 109.6° |
| C15 | N14 | S17 | 123.0° | 120.6° |
| N14 | C15 | C16 | 115.8° | 108.6° |
| N14 | C15 | H51 | 107.9° | 109.6° |
| N14 | C15 | H50 | 107.9° | 109.7° |
| N14 | S17 | O18 | 109.1° | 106.4° |
| N14 | S17 | O19 | 106.6° | 106.4° |
| N14 | S17 | C20 | 107.2° | 107.3° |
| C16 | C15 | H51 | 107.8° | 109.6° |
| C16 | C15 | H50 | 107.8° | 109.6° |
| C15 | C16 | H52 | 110.1° | 109.6° |
| C15 | C16 | H53 | 110.1° | 109.5° |
| O18 | S17 | O19 | 118.1° | 123.1° |
| O18 | S17 | C20 | 109.4° | 106.4° |
| O19 | S17 | C20 | 106.0° | 106.4° |
| S17 | C20 | C21 | 121.0° | 120.0° |
| S17 | C20 | C29 | 121.8° | 119.9° |
| C21 | C20 | C29 | 117.2° | 120.1° |
| C20 | C21 | C22 | 121.7° | 120.0° |
| C20 | C21 | H54 | 119.2° | 120.0° |
| C20 | C29 | C28 | 120.8° | 120.0° |
| C20 | C29 | H59 | 119.6° | 120.1° |
| C21 | C22 | C23 | 121.4° | 120.0° |
| C22 | C21 | H54 | 119.2° | 120.0° |
| C21 | C22 | H55 | 119.3° | 120.0° |
| C22 | C23 | S24 | 121.9° | 120.1° |
| C22 | C23 | C28 | 116.7° | 120.0° |
| C23 | C22 | H55 | 119.3° | 119.9° |
| S24 | C23 | C28 | 121.4° | 119.9° |
| C23 | S24 | N25 | 102.9° | 107.3° |
| C23 | S24 | O26 | 109.9° | 106.4° |
| C23 | S24 | O27 | 107.6° | 106.4° |
| C23 | C28 | C29 | 122.2° | 120.0° |
| C23 | C28 | H58 | 118.9° | 120.0° |
| N25 | S24 | O26 | 106.5° | 106.4° |
| N25 | S24 | O27 | 107.9° | 106.4° |
| S24 | N25 | H56 | 109.5° | 120.1° |
| S24 | N25 | H57 | 109.5° | 120.0° |
| O26 | S24 | O27 | 120.6° | 123.2° |
| C29 | C28 | H58 | 118.9° | 120.0° |
| C28 | C29 | H59 | 119.6° | 120.0° |
| C31 | C30 | H60 | 119.1° | 119.9° |
| C30 | C31 | H61 | 120.3° | 120.0° |
| C32 | N33 | N34 | 123.4° | 125.4° |
| C32 | N33 | N37 | 124.6° | 125.5° |
| N33 | C32 | H63 | 108.8° | 109.5° |
| N33 | C32 | H62 | 108.8° | 109.5° |
| N34 | N33 | N37 | 112.0° | 109.1° |
| N33 | N34 | N35 | 107.7° | 108.7° |
| N33 | N37 | C36 | 103.0° | 107.9° |
| N34 | N35 | C36 | 108.1° | 107.3° |
| N35 | C36 | N37 | 109.3° | 106.9° |
| N35 | C36 | C38 | 122.8° | 126.5° |
| N37 | C36 | C38 | 127.9° | 126.6° |
| C36 | C38 | H64 | 109.5° | 109.5° |
| C36 | C38 | H66 | 109.4° | 109.4° |
| C36 | C38 | H65 | 109.5° | 109.5° |
| H49 | C13 | H48 | 109.4° | 109.7° |
| H51 | C15 | H50 | 109.5° | 109.7° |
| H52 | C16 | H53 | 109.5° | 109.6° |
| H43 | C7 | H42 | 109.5° | 109.5° |
| H44 | C8 | H45 | 109.5° | 109.4° |
| H47 | C12 | H46 | 109.5° | 109.8° |
| H56 | N25 | H57 | 109.5° | 120.0° |
| H63 | C32 | H62 | 109.4° | 109.5° |
| H64 | C38 | H66 | 109.5° | 109.5° |
| H64 | C38 | H65 | 109.4° | 109.5° |
| H66 | C38 | H65 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C2 | C3 | F39 | 118.4° | 120.0° |
| F1 | C2 | C3 | F40 | 124.6° | 120.0° |
| F1 | C2 | F39 | F40 | 110.7° | 120.0° |
| F1 | C2 | C3 | C4 | 17.1° | 89.9° |
| F1 | C2 | C3 | C31 | 164.4° | 90.3° |
| C3 | C2 | F39 | F40 | 125.0° | 120.0° |
| C2 | C3 | C4 | C31 | 178.4° | 179.8° |
| C2 | C3 | C4 | C5 | 177.1° | 180.0° |
| C2 | C3 | C31 | C30 | 178.9° | 179.7° |
| C2 | C3 | C4 | H41 | 2.9° | 0.0° |
| C2 | C3 | C31 | H61 | 1.1° | 0.0° |
| F39 | C2 | C3 | C4 | 101.3° | 30.0° |
| F39 | C2 | C3 | C31 | 77.2° | 149.8° |
| F40 | C2 | C3 | C4 | 141.7° | 150.0° |
| F40 | C2 | C3 | C31 | 39.9° | 29.8° |
| C3 | C4 | C5 | H41 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 2.8° | 0.1° |
| C3 | C4 | C5 | C32 | 170.1° | 180.0° |
| C4 | C3 | C31 | C30 | 0.4° | 0.5° |
| C4 | C3 | C31 | H61 | 179.6° | 179.8° |
| C31 | C3 | C4 | C5 | 1.3° | 0.2° |
| C3 | C31 | C30 | C6 | 0.7° | 0.5° |
| C3 | C31 | C30 | H61 | 180.0° | 179.7° |
| C31 | C3 | C4 | H41 | 178.7° | 179.7° |
| C3 | C31 | C30 | H60 | 179.3° | 179.7° |
| C4 | C5 | C6 | C32 | 172.1° | 179.9° |
| C4 | C5 | C6 | C7 | 177.6° | 180.0° |
| C4 | C5 | C6 | C30 | 2.5° | 0.1° |
| C4 | C5 | C32 | N33 | 77.8° | 95.0° |
| C4 | C5 | C32 | H63 | 42.7° | 25.0° |
| C4 | C5 | C32 | H62 | 161.8° | 145.0° |
| C5 | C6 | C7 | C30 | 179.9° | 180.0° |
| C5 | C6 | C7 | C8 | 82.6° | 85.0° |
| C5 | C6 | C30 | C31 | 0.7° | 0.3° |
| C6 | C5 | C32 | N33 | 109.7° | 84.9° |
| C6 | C5 | C4 | H41 | 177.2° | 180.0° |
| C5 | C6 | C7 | H43 | 37.7° | 155.0° |
| C5 | C6 | C7 | H42 | 157.0° | 35.0° |
| C5 | C6 | C30 | H60 | 179.3° | 180.0° |
| C6 | C5 | C32 | H63 | 129.8° | 155.1° |
| C6 | C5 | C32 | H62 | 10.7° | 35.1° |
| C32 | C5 | C6 | C7 | 10.3° | 0.0° |
| C32 | C5 | C6 | C30 | 169.6° | 180.0° |
| C5 | C32 | N33 | H63 | 120.4° | 120.0° |
| C5 | C32 | N33 | H62 | 120.4° | 120.0° |
| C5 | C32 | N33 | N34 | 109.0° | 90.1° |
| C5 | C32 | N33 | N37 | 72.3° | 90.3° |
| C32 | C5 | C4 | H41 | 10.0° | 0.1° |
| C5 | C32 | H63 | H62 | 118.8° | 119.9° |
| C6 | C7 | C8 | H43 | 120.4° | 120.0° |
| C6 | C7 | C8 | H42 | 120.3° | 120.0° |
| C6 | C7 | C8 | C9 | 178.3° | 180.0° |
| C7 | C6 | C30 | C31 | 179.4° | 179.7° |
| C6 | C7 | H43 | H42 | 118.9° | 120.0° |
| C6 | C7 | C8 | H44 | 57.8° | 59.9° |
| C6 | C7 | C8 | H45 | 61.2° | 60.0° |
| C7 | C6 | C30 | H60 | 0.6° | 0.0° |
| C30 | C6 | C7 | C8 | 97.5° | 95.0° |
| C6 | C30 | C31 | H60 | 180.0° | 179.7° |
| C30 | C6 | C7 | H43 | 142.1° | 25.0° |
| C30 | C6 | C7 | H42 | 22.9° | 145.0° |
| C6 | C30 | C31 | H61 | 179.3° | 179.7° |
| C7 | C8 | C9 | H44 | 120.5° | 120.0° |
| C7 | C8 | C9 | H45 | 120.5° | 120.0° |
| C7 | C8 | C9 | O10 | 21.5° | 0.0° |
| C7 | C8 | C9 | N11 | 155.3° | 179.9° |
| C8 | C7 | H43 | H42 | 118.9° | 120.0° |
| C7 | C8 | H44 | H45 | 118.5° | 120.0° |
| C8 | C9 | O10 | N11 | 176.9° | 179.9° |
| C8 | C9 | N11 | C12 | 178.5° | 180.0° |
| C8 | C9 | N11 | C16 | 9.7° | 0.1° |
| C9 | C8 | C7 | H43 | 61.3° | 60.0° |
| C9 | C8 | C7 | H42 | 58.0° | 60.0° |
| C9 | C8 | H44 | H45 | 118.5° | 120.0° |
| O10 | C9 | N11 | C12 | 4.7° | 0.1° |
| O10 | C9 | N11 | C16 | 167.1° | 180.0° |
| O10 | C9 | C8 | H44 | 99.0° | 120.0° |
| O10 | C9 | C8 | H45 | 142.0° | 120.1° |
| C9 | N11 | C12 | C16 | 173.3° | 179.9° |
| C9 | N11 | C12 | C13 | 100.0° | 124.8° |
| C9 | N11 | C16 | C15 | 102.7° | 124.8° |
| C9 | N11 | C16 | H52 | 137.7° | 115.4° |
| C9 | N11 | C16 | H53 | 16.9° | 5.0° |
| N11 | C9 | C8 | H44 | 84.2° | 59.9° |
| N11 | C9 | C8 | H45 | 34.8° | 60.0° |
| C9 | N11 | C12 | H47 | 19.7° | 5.1° |
| C9 | N11 | C12 | H46 | 140.3° | 115.5° |
| N11 | C12 | C13 | H47 | 119.7° | 119.7° |
| N11 | C12 | C13 | H46 | 119.7° | 119.8° |
| N11 | C12 | C13 | N14 | 52.6° | 49.5° |
| C12 | N11 | C16 | C15 | 70.1° | 55.3° |
| N11 | C12 | C13 | H49 | 68.1° | 169.2° |
| N11 | C12 | C13 | H48 | 173.3° | 70.3° |
| C12 | N11 | C16 | H52 | 49.5° | 64.5° |
| C12 | N11 | C16 | H53 | 170.4° | 175.1° |
| N11 | C12 | H47 | H46 | 120.9° | 120.5° |
| C16 | N11 | C12 | C13 | 73.3° | 55.3° |
| N11 | C16 | C15 | N14 | 48.6° | 49.5° |
| N11 | C16 | C15 | H52 | 119.6° | 119.8° |
| N11 | C16 | C15 | H53 | 119.6° | 119.9° |
| N11 | C16 | C15 | H51 | 72.4° | 70.3° |
| N11 | C16 | C15 | H50 | 169.5° | 169.3° |
| N11 | C16 | H52 | H53 | 121.2° | 120.5° |
| C16 | N11 | C12 | H47 | 167.0° | 175.0° |
| C16 | N11 | C12 | H46 | 46.4° | 64.4° |
| C12 | C13 | N14 | H49 | 120.7° | 119.7° |
| C12 | C13 | N14 | H48 | 120.7° | 119.9° |
| C12 | C13 | N14 | C15 | 32.7° | 55.3° |
| C12 | C13 | N14 | S17 | 148.2° | 124.8° |
| C12 | C13 | H49 | H48 | 117.9° | 120.6° |
| C13 | C12 | H47 | H46 | 120.9° | 120.4° |
| C13 | N14 | C15 | S17 | 179.2° | 179.9° |
| C13 | N14 | C15 | C16 | 30.8° | 55.3° |
| C13 | N14 | S17 | O18 | 8.3° | 23.6° |
| C13 | N14 | S17 | O19 | 136.8° | 156.5° |
| C13 | N14 | S17 | C20 | 110.0° | 90.0° |
| N14 | C13 | H49 | H48 | 117.9° | 120.3° |
| C13 | N14 | C15 | H51 | 90.1° | 64.4° |
| C13 | N14 | C15 | H50 | 151.8° | 175.1° |
| N14 | C13 | C12 | H47 | 172.2° | 169.2° |
| N14 | C13 | C12 | H46 | 67.1° | 70.3° |
| N14 | C15 | C16 | H51 | 120.9° | 119.7° |
| N14 | C15 | C16 | H50 | 120.9° | 119.8° |
| C15 | N14 | S17 | O18 | 172.6° | 156.5° |
| C15 | N14 | S17 | O19 | 44.1° | 23.6° |
| C15 | N14 | S17 | C20 | 69.1° | 90.0° |
| C15 | N14 | C13 | H49 | 88.0° | 175.0° |
| C15 | N14 | C13 | H48 | 153.3° | 64.6° |
| N14 | C15 | H51 | H50 | 117.1° | 120.5° |
| N14 | C15 | C16 | H52 | 71.0° | 70.4° |
| N14 | C15 | C16 | H53 | 168.2° | 169.4° |
| S17 | N14 | C15 | C16 | 150.0° | 124.8° |
| N14 | S17 | O18 | O19 | 121.8° | 123.0° |
| N14 | S17 | O18 | C20 | 117.0° | 114.2° |
| N14 | S17 | O19 | C20 | 114.0° | 114.1° |
| N14 | S17 | C20 | C21 | 94.1° | 90.0° |
| N14 | S17 | C20 | C29 | 84.7° | 89.7° |
| S17 | N14 | C13 | H49 | 91.1° | 5.0° |
| S17 | N14 | C13 | H48 | 27.5° | 115.3° |
| S17 | N14 | C15 | H51 | 89.1° | 115.5° |
| S17 | N14 | C15 | H50 | 29.1° | 5.0° |
| C16 | C15 | H51 | H50 | 117.1° | 120.4° |
| C15 | C16 | H52 | H53 | 121.2° | 120.3° |
| O18 | S17 | O19 | C20 | 123.0° | 122.9° |
| O18 | S17 | C20 | C21 | 24.1° | 156.4° |
| O18 | S17 | C20 | C29 | 157.2° | 23.9° |
| O19 | S17 | C20 | C21 | 152.4° | 23.6° |
| O19 | S17 | C20 | C29 | 28.9° | 156.7° |
| S17 | C20 | C21 | C29 | 178.8° | 179.7° |
| S17 | C20 | C21 | C22 | 178.0° | 179.7° |
| S17 | C20 | C29 | C28 | 177.6° | 179.7° |
| S17 | C20 | C21 | H54 | 2.0° | 0.2° |
| S17 | C20 | C29 | H59 | 2.4° | 0.3° |
| C20 | C21 | C22 | H54 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 0.4° | 0.1° |
| C21 | C20 | C29 | C28 | 1.1° | 0.0° |
| C20 | C21 | C22 | H55 | 179.6° | 180.0° |
| C21 | C20 | C29 | H59 | 178.9° | 180.0° |
| C29 | C20 | C21 | C22 | 0.7° | 0.0° |
| C20 | C29 | C28 | C23 | 0.4° | 0.1° |
| C20 | C29 | C28 | H59 | 180.0° | 180.0° |
| C29 | C20 | C21 | H54 | 179.3° | 179.9° |
| C20 | C29 | C28 | H58 | 179.6° | 180.0° |
| C21 | C22 | C23 | H55 | 180.0° | 180.0° |
| C21 | C22 | C23 | S24 | 177.2° | 179.9° |
| C21 | C22 | C23 | C28 | 1.1° | 0.0° |
| C22 | C23 | S24 | C28 | 178.2° | 180.0° |
| C22 | C23 | S24 | N25 | 113.3° | 89.9° |
| C22 | C23 | S24 | O26 | 133.6° | 156.5° |
| C22 | C23 | S24 | O27 | 0.5° | 23.6° |
| C22 | C23 | C28 | C29 | 0.7° | 0.1° |
| C23 | C22 | C21 | H54 | 179.6° | 180.0° |
| C22 | C23 | C28 | H58 | 179.3° | 180.0° |
| C23 | S24 | N25 | O26 | 115.5° | 113.6° |
| C23 | S24 | N25 | O27 | 113.6° | 113.5° |
| C23 | S24 | O26 | O27 | 126.0° | 122.9° |
| S24 | C23 | C28 | C29 | 177.6° | 180.0° |
| S24 | C23 | C22 | H55 | 2.8° | 0.0° |
| S24 | C23 | C28 | H58 | 2.4° | 0.0° |
| C23 | S24 | N25 | H56 | 180.0° | 150.0° |
| C23 | S24 | N25 | H57 | 60.0° | 29.9° |
| C28 | C23 | S24 | N25 | 68.5° | 90.0° |
| C28 | C23 | S24 | O26 | 44.6° | 23.6° |
| C28 | C23 | S24 | O27 | 177.6° | 156.5° |
| C23 | C28 | C29 | H58 | 180.0° | 179.9° |
| C28 | C23 | C22 | H55 | 179.0° | 180.0° |
| C23 | C28 | C29 | H59 | 179.5° | 179.9° |
| N25 | S24 | O26 | O27 | 123.2° | 122.9° |
| S24 | N25 | H56 | H57 | 120.0° | 180.0° |
| O26 | S24 | N25 | H56 | 64.4° | 36.4° |
| O26 | S24 | N25 | H57 | 175.6° | 143.6° |
| O27 | S24 | N25 | H56 | 66.4° | 96.5° |
| O27 | S24 | N25 | H57 | 53.6° | 83.6° |
| C32 | N33 | N34 | N37 | 178.8° | 179.7° |
| C32 | N33 | N34 | N35 | 178.7° | 179.9° |
| C32 | N33 | N37 | C36 | 178.8° | 179.9° |
| N33 | C32 | H63 | H62 | 118.8° | 120.1° |
| N33 | N34 | N35 | C36 | 0.1° | 0.0° |
| N34 | N33 | N37 | C36 | 0.0° | 0.4° |
| N34 | N33 | C32 | H63 | 11.4° | 29.9° |
| N34 | N33 | C32 | H62 | 130.5° | 150.0° |
| N37 | N33 | N34 | N35 | 0.1° | 0.2° |
| N33 | N37 | C36 | N35 | 0.1° | 0.4° |
| N33 | N37 | C36 | C38 | 179.1° | 179.9° |
| N37 | N33 | C32 | H63 | 167.3° | 149.7° |
| N37 | N33 | C32 | H62 | 48.1° | 29.7° |
| N34 | N35 | C36 | N37 | 0.1° | 0.3° |
| N34 | N35 | C36 | C38 | 179.0° | 180.0° |
| N35 | C36 | N37 | C38 | 179.1° | 179.7° |
| N35 | C36 | C38 | H64 | 0.0° | 90.0° |
| N35 | C36 | C38 | H66 | 120.0° | 150.0° |
| N35 | C36 | C38 | H65 | 120.0° | 30.0° |
| N37 | C36 | C38 | H64 | 179.0° | 89.6° |
| N37 | C36 | C38 | H66 | 61.0° | 30.3° |
| N37 | C36 | C38 | H65 | 59.0° | 150.3° |
| C36 | C38 | H64 | H66 | 120.0° | 119.9° |
| C36 | C38 | H64 | H65 | 120.0° | 120.0° |
| C36 | C38 | H66 | H65 | 120.0° | 120.0° |
| H49 | C13 | C12 | H47 | 51.6° | 71.1° |
| H49 | C13 | C12 | H46 | 172.2° | 49.4° |
| H48 | C13 | C12 | H47 | 67.1° | 49.4° |
| H48 | C13 | C12 | H46 | 53.6° | 169.9° |
| H51 | C15 | C16 | H52 | 168.0° | 169.9° |
| H51 | C15 | C16 | H53 | 47.2° | 49.6° |
| H50 | C15 | C16 | H52 | 49.9° | 49.5° |
| H50 | C15 | C16 | H53 | 70.9° | 70.8° |
| H54 | C21 | C22 | H55 | 0.3° | 0.1° |
| H58 | C28 | C29 | H59 | 0.4° | 0.0° |
| H43 | C7 | C8 | H44 | 178.2° | 180.0° |
| H43 | C7 | C8 | H45 | 59.2° | 60.0° |
| H42 | C7 | C8 | H44 | 62.5° | 60.0° |
| H42 | C7 | C8 | H45 | 178.5° | 180.0° |
| H60 | C30 | C31 | H61 | 0.7° | 0.0° |
| H64 | C38 | H66 | H65 | 120.0° | 120.1° |
