50X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | N1 | sing | 1.47Å | 1.45Å | |
| N1 | C5 | sing | 1.47Å | 1.52Å | |
| N1 | C20 | sing | 1.35Å | 1.42Å | |
| C3 | C2 | sing | 1.54Å | 1.54Å | |
| C35 | C2 | sing | 1.51Å | 1.52Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | C4 | sing | 1.55Å | 1.55Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C4 | C5 | sing | 1.55Å | 1.56Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| N12 | C6 | sing | 1.38Å | 1.42Å | Aromatic |
| C6 | C7 | doub | 1.41Å | 1.43Å | Aromatic |
| C6 | C11 | sing | 1.39Å | 1.43Å | Aromatic |
| N14 | C7 | sing | 1.36Å | 1.37Å | Aromatic |
| C7 | C8 | sing | 1.40Å | 1.44Å | Aromatic |
| C8 | C9 | doub | 1.37Å | 1.44Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | C9 | sing | 1.39Å | 1.44Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | C10 | doub | 1.38Å | 1.42Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C30 | N12 | sing | 1.47Å | 1.48Å | |
| C13 | N12 | sing | 1.36Å | 1.40Å | Aromatic |
| C31 | C13 | sing | 1.51Å | 1.52Å | |
| C13 | N14 | doub | 1.30Å | 1.32Å | Aromatic |
| C27 | C15 | sing | 1.51Å | 1.46Å | |
| C19 | C15 | doub | 1.33Å | 1.38Å | Aromatic |
| C15 | S16 | sing | 1.76Å | 1.76Å | Aromatic |
| C17 | S16 | sing | 1.76Å | 1.73Å | Aromatic |
| C18 | C17 | doub | 1.33Å | 1.42Å | Aromatic |
| C17 | C30 | sing | 1.51Å | 1.51Å | |
| C19 | C18 | sing | 1.38Å | 1.43Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| O29 | C20 | doub | 1.21Å | 1.31Å | |
| C20 | C21 | sing | 1.51Å | 1.59Å | |
| C21 | C22 | sing | 1.53Å | 1.48Å | |
| C21 | O26 | sing | 1.43Å | 1.41Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| O28 | C22 | sing | 1.43Å | 1.45Å | |
| C22 | C23 | sing | 1.51Å | 1.51Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| O24 | C23 | doub | 1.21Å | 1.23Å | |
| C23 | N25 | sing | 1.35Å | 1.38Å | |
| N25 | C27 | sing | 1.46Å | 1.43Å | |
| N25 | HN25 | sing | 0.97Å | 1.00Å | |
| O26 | HO26 | sing | 0.97Å | 0.95Å | |
| C27 | H27 | sing | 1.09Å | 1.10Å | |
| C27 | H27A | sing | 1.09Å | 1.10Å | |
| O28 | HO28 | sing | 0.97Å | 0.95Å | |
| C30 | H30 | sing | 1.09Å | 1.10Å | |
| C30 | H30A | sing | 1.09Å | 1.10Å | |
| F33 | C31 | sing | 1.40Å | 1.42Å | |
| F32 | C31 | sing | 1.40Å | 1.34Å | |
| C31 | F34 | sing | 1.40Å | 1.41Å | |
| C40 | C35 | doub | 1.38Å | 1.43Å | Aromatic |
| C35 | C36 | sing | 1.38Å | 1.42Å | Aromatic |
| C37 | C36 | doub | 1.38Å | 1.43Å | Aromatic |
| C36 | H36 | sing | 1.08Å | 1.08Å | |
| C38 | C37 | sing | 1.38Å | 1.41Å | Aromatic |
| C37 | CL41 | sing | 1.74Å | 1.72Å | |
| C39 | C38 | doub | 1.38Å | 1.44Å | Aromatic |
| C38 | H38 | sing | 1.08Å | 1.08Å | |
| C39 | C40 | sing | 1.38Å | 1.41Å | Aromatic |
| C39 | H39 | sing | 1.08Å | 1.08Å | |
| C40 | H40 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C5 | 113.9° | 108.7° |
| C2 | N1 | C20 | 117.8° | 125.6° |
| N1 | C2 | C3 | 106.4° | 107.3° |
| N1 | C2 | C35 | 110.7° | 109.9° |
| N1 | C2 | H2 | 112.7° | 109.9° |
| C5 | N1 | C20 | 128.3° | 125.7° |
| N1 | C5 | C4 | 102.7° | 104.8° |
| N1 | C5 | H5 | 111.8° | 110.3° |
| N1 | C5 | H5A | 111.8° | 110.3° |
| N1 | C20 | O29 | 123.7° | 120.0° |
| N1 | C20 | C21 | 112.9° | 120.0° |
| C3 | C2 | C35 | 114.6° | 110.0° |
| C3 | C2 | H2 | 108.6° | 109.9° |
| C2 | C3 | C4 | 105.6° | 102.9° |
| C2 | C3 | H3 | 110.8° | 110.7° |
| C2 | C3 | H3A | 110.8° | 110.7° |
| C35 | C2 | H2 | 104.1° | 109.8° |
| C2 | C35 | C40 | 118.2° | 120.0° |
| C2 | C35 | C36 | 121.9° | 120.0° |
| C4 | C3 | H3 | 110.7° | 110.7° |
| C4 | C3 | H3A | 110.8° | 110.7° |
| C3 | C4 | C5 | 108.4° | 101.6° |
| C3 | C4 | H4 | 109.8° | 111.0° |
| C3 | C4 | H4A | 109.8° | 111.0° |
| H3 | C3 | H3A | 108.1° | 110.8° |
| C5 | C4 | H4 | 109.8° | 111.0° |
| C5 | C4 | H4A | 109.8° | 111.0° |
| C4 | C5 | H5 | 111.8° | 110.2° |
| C4 | C5 | H5A | 111.8° | 110.6° |
| H4 | C4 | H4A | 109.1° | 110.9° |
| H5 | C5 | H5A | 107.1° | 110.4° |
| N12 | C6 | C7 | 103.6° | 106.0° |
| N12 | C6 | C11 | 135.7° | 134.2° |
| C6 | N12 | C30 | 128.2° | 126.3° |
| C6 | N12 | C13 | 106.7° | 107.3° |
| C7 | C6 | C11 | 120.7° | 119.8° |
| C6 | C7 | N14 | 110.8° | 106.9° |
| C6 | C7 | C8 | 119.9° | 119.5° |
| C6 | C11 | C10 | 120.5° | 119.7° |
| C6 | C11 | H11 | 119.8° | 120.2° |
| N14 | C7 | C8 | 129.3° | 133.6° |
| C7 | N14 | C13 | 107.2° | 109.6° |
| C7 | C8 | C9 | 118.8° | 119.9° |
| C7 | C8 | H8 | 120.6° | 120.0° |
| C9 | C8 | H8 | 120.6° | 120.1° |
| C8 | C9 | C10 | 121.2° | 120.7° |
| C8 | C9 | H9 | 119.4° | 119.6° |
| C10 | C9 | H9 | 119.4° | 119.7° |
| C9 | C10 | C11 | 118.9° | 120.4° |
| C9 | C10 | H10 | 120.5° | 119.8° |
| C11 | C10 | H10 | 120.5° | 119.8° |
| C10 | C11 | H11 | 119.8° | 120.1° |
| C30 | N12 | C13 | 125.1° | 126.4° |
| N12 | C30 | C17 | 108.9° | 109.5° |
| N12 | C30 | H30 | 109.6° | 109.4° |
| N12 | C30 | H30A | 109.7° | 109.5° |
| N12 | C13 | C31 | 124.5° | 125.0° |
| N12 | C13 | N14 | 111.6° | 110.1° |
| C31 | C13 | N14 | 123.9° | 124.9° |
| C13 | C31 | F33 | 113.8° | 109.5° |
| C13 | C31 | F32 | 108.5° | 109.5° |
| C13 | C31 | F34 | 109.8° | 109.4° |
| C27 | C15 | C19 | 126.7° | 125.2° |
| C27 | C15 | S16 | 117.7° | 125.2° |
| C15 | C27 | N25 | 109.2° | 109.5° |
| C15 | C27 | H27 | 109.6° | 109.4° |
| C15 | C27 | H27A | 109.6° | 109.5° |
| C19 | C15 | S16 | 114.5° | 109.6° |
| C15 | C19 | C18 | 108.8° | 114.9° |
| C15 | C19 | H19 | 125.6° | 122.5° |
| C15 | S16 | C17 | 90.7° | 91.0° |
| S16 | C17 | C18 | 110.3° | 109.6° |
| S16 | C17 | C30 | 120.1° | 125.2° |
| C18 | C17 | C30 | 125.9° | 125.2° |
| C17 | C18 | C19 | 114.4° | 114.9° |
| C17 | C18 | H18 | 122.8° | 122.5° |
| C17 | C30 | H30 | 109.7° | 109.5° |
| C17 | C30 | H30A | 109.6° | 109.5° |
| C19 | C18 | H18 | 122.8° | 122.5° |
| C18 | C19 | H19 | 125.6° | 122.6° |
| O29 | C20 | C21 | 123.3° | 120.0° |
| C20 | C21 | C22 | 103.7° | 109.5° |
| C20 | C21 | O26 | 108.2° | 109.5° |
| C20 | C21 | H21 | 116.2° | 109.5° |
| C22 | C21 | O26 | 115.3° | 109.5° |
| C22 | C21 | H21 | 109.1° | 109.4° |
| C21 | C22 | O28 | 104.5° | 109.4° |
| C21 | C22 | C23 | 117.6° | 109.5° |
| C21 | C22 | H22 | 109.7° | 109.5° |
| O26 | C21 | H21 | 104.7° | 109.5° |
| C21 | O26 | HO26 | 109.5° | 114.0° |
| O28 | C22 | C23 | 115.2° | 109.5° |
| O28 | C22 | H22 | 112.4° | 109.5° |
| C22 | O28 | HO28 | 109.5° | 114.0° |
| C23 | C22 | H22 | 97.5° | 109.5° |
| C22 | C23 | O24 | 122.9° | 120.0° |
| C22 | C23 | N25 | 115.1° | 120.0° |
| O24 | C23 | N25 | 121.8° | 120.0° |
| C23 | N25 | C27 | 124.2° | 120.0° |
| C23 | N25 | HN25 | 117.9° | 120.0° |
| C27 | N25 | HN25 | 117.9° | 120.0° |
| N25 | C27 | H27 | 109.6° | 109.5° |
| N25 | C27 | H27A | 109.6° | 109.5° |
| H27 | C27 | H27A | 109.3° | 109.5° |
| H30 | C30 | H30A | 109.3° | 109.5° |
| F33 | C31 | F32 | 106.3° | 109.5° |
| F33 | C31 | F34 | 112.6° | 109.5° |
| F32 | C31 | F34 | 105.3° | 109.4° |
| C40 | C35 | C36 | 119.9° | 120.0° |
| C35 | C40 | C39 | 119.5° | 120.0° |
| C35 | C40 | H40 | 120.3° | 120.0° |
| C35 | C36 | C37 | 119.9° | 119.9° |
| C35 | C36 | H36 | 120.1° | 120.1° |
| C37 | C36 | H36 | 120.0° | 120.0° |
| C36 | C37 | C38 | 120.6° | 120.0° |
| C36 | C37 | CL41 | 118.3° | 120.0° |
| C38 | C37 | CL41 | 121.0° | 120.0° |
| C37 | C38 | C39 | 118.9° | 120.0° |
| C37 | C38 | H38 | 120.6° | 120.0° |
| C39 | C38 | H38 | 120.6° | 120.0° |
| C38 | C39 | C40 | 121.2° | 120.0° |
| C38 | C39 | H39 | 119.4° | 120.0° |
| C40 | C39 | H39 | 119.4° | 120.0° |
| C39 | C40 | H40 | 120.3° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | C5 | C20 | 177.6° | 179.7° |
| N1 | C2 | C3 | C35 | 122.6° | 119.5° |
| N1 | C2 | C3 | H2 | 121.5° | 119.5° |
| N1 | C2 | C35 | H2 | 121.3° | 121.0° |
| N1 | C2 | C3 | C4 | 17.4° | 22.2° |
| N1 | C2 | C3 | H3 | 102.6° | 140.5° |
| N1 | C2 | C3 | H3A | 137.4° | 96.1° |
| C2 | N1 | C5 | C4 | 4.5° | 24.1° |
| C2 | N1 | C5 | H5 | 115.5° | 94.5° |
| C2 | N1 | C5 | H5A | 124.5° | 143.2° |
| C2 | N1 | C20 | O29 | 10.7° | 0.3° |
| C2 | N1 | C20 | C21 | 173.1° | 179.7° |
| N1 | C2 | C35 | C40 | 141.5° | 39.7° |
| N1 | C2 | C35 | C36 | 38.7° | 140.0° |
| C5 | N1 | C2 | C3 | 14.0° | 1.1° |
| C5 | N1 | C2 | C35 | 111.0° | 118.5° |
| C5 | N1 | C2 | H2 | 132.9° | 120.5° |
| N1 | C5 | C4 | C3 | 6.9° | 37.0° |
| N1 | C5 | C4 | H5 | 120.0° | 118.7° |
| N1 | C5 | C4 | H5A | 120.0° | 118.9° |
| N1 | C5 | C4 | H4 | 126.9° | 81.1° |
| N1 | C5 | C4 | H4A | 113.1° | 155.1° |
| N1 | C5 | H5 | H5A | 122.8° | 122.2° |
| C5 | N1 | C20 | O29 | 166.8° | 180.0° |
| C5 | N1 | C20 | C21 | 9.4° | 0.0° |
| C20 | N1 | C2 | C3 | 163.8° | 179.2° |
| C20 | N1 | C2 | C35 | 71.1° | 61.2° |
| C20 | N1 | C2 | H2 | 45.0° | 59.8° |
| C20 | N1 | C5 | C4 | 173.0° | 156.2° |
| C20 | N1 | C5 | H5 | 66.9° | 85.2° |
| C20 | N1 | C5 | H5A | 53.1° | 37.1° |
| N1 | C20 | O29 | C21 | 175.9° | 180.0° |
| N1 | C20 | C21 | C22 | 78.7° | 65.0° |
| N1 | C20 | C21 | O26 | 158.4° | 175.0° |
| N1 | C20 | C21 | H21 | 41.0° | 55.0° |
| C3 | C2 | C35 | H2 | 118.4° | 121.1° |
| C2 | C3 | C4 | H3 | 120.0° | 118.4° |
| C2 | C3 | C4 | H3A | 120.0° | 118.3° |
| C2 | C3 | H3 | H3A | 121.6° | 123.3° |
| C2 | C3 | C4 | C5 | 15.0° | 35.5° |
| C2 | C3 | C4 | H4 | 135.0° | 82.6° |
| C2 | C3 | C4 | H4A | 105.0° | 153.6° |
| C3 | C2 | C35 | C40 | 98.3° | 78.2° |
| C3 | C2 | C35 | C36 | 81.5° | 102.1° |
| C35 | C2 | C3 | C4 | 105.2° | 141.7° |
| C35 | C2 | C3 | H3 | 134.8° | 100.0° |
| C35 | C2 | C3 | H3A | 14.8° | 23.4° |
| C2 | C35 | C40 | C36 | 179.8° | 179.7° |
| C2 | C35 | C36 | C37 | 179.6° | 180.0° |
| C2 | C35 | C36 | H36 | 0.4° | 0.0° |
| C2 | C35 | C40 | C39 | 179.8° | 179.7° |
| C2 | C35 | C40 | H40 | 0.2° | 0.3° |
| H2 | C2 | C3 | C4 | 138.9° | 97.3° |
| H2 | C2 | C3 | H3 | 19.0° | 21.1° |
| H2 | C2 | C3 | H3A | 101.1° | 144.4° |
| H2 | C2 | C35 | C40 | 20.2° | 160.7° |
| H2 | C2 | C35 | C36 | 160.1° | 19.0° |
| C4 | C3 | H3 | H3A | 121.5° | 123.2° |
| C3 | C4 | C5 | H4 | 120.0° | 118.1° |
| C3 | C4 | C5 | H4A | 120.0° | 118.1° |
| C3 | C4 | H4 | H4A | 120.4° | 123.9° |
| C3 | C4 | C5 | H5 | 126.9° | 81.7° |
| C3 | C4 | C5 | H5A | 113.1° | 155.9° |
| H3 | C3 | C4 | C5 | 105.0° | 153.9° |
| H3 | C3 | C4 | H4 | 15.0° | 35.8° |
| H3 | C3 | C4 | H4A | 135.0° | 88.1° |
| H3A | C3 | C4 | C5 | 135.0° | 82.8° |
| H3A | C3 | C4 | H4 | 105.0° | 159.1° |
| H3A | C3 | C4 | H4A | 15.0° | 35.2° |
| C5 | C4 | H4 | H4A | 120.4° | 123.9° |
| C4 | C5 | H5 | H5A | 122.7° | 122.5° |
| H4 | C4 | C5 | H5 | 113.1° | 160.2° |
| H4 | C4 | C5 | H5A | 6.9° | 37.8° |
| H4A | C4 | C5 | H5 | 6.9° | 36.4° |
| H4A | C4 | C5 | H5A | 126.9° | 86.0° |
| N12 | C6 | C7 | C11 | 179.6° | 179.8° |
| N12 | C6 | C7 | N14 | 0.5° | 0.3° |
| N12 | C6 | C7 | C8 | 179.6° | 179.8° |
| N12 | C6 | C11 | C10 | 178.7° | 179.7° |
| N12 | C6 | C11 | H11 | 1.2° | 0.2° |
| C6 | N12 | C30 | C13 | 179.4° | 179.9° |
| C6 | N12 | C13 | C31 | 179.6° | 180.0° |
| C6 | N12 | C13 | N14 | 1.1° | 0.2° |
| C6 | N12 | C30 | C17 | 70.9° | 90.0° |
| C6 | N12 | C30 | H30 | 49.1° | 150.0° |
| C6 | N12 | C30 | H30A | 169.1° | 30.0° |
| C6 | C7 | N14 | C8 | 179.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.4° | 0.1° |
| C6 | C7 | C8 | H8 | 179.6° | 180.0° |
| C7 | C6 | C11 | C10 | 0.7° | 0.0° |
| C7 | C6 | C11 | H11 | 179.3° | 179.9° |
| C7 | C6 | N12 | C30 | 179.6° | 180.0° |
| C7 | C6 | N12 | C13 | 0.9° | 0.0° |
| C6 | C7 | N14 | C13 | 0.2° | 0.4° |
| C11 | C6 | C7 | N14 | 179.9° | 180.0° |
| C11 | C6 | C7 | C8 | 0.8° | 0.0° |
| C6 | C11 | C10 | C9 | 2.6° | 0.0° |
| C6 | C11 | C10 | H11 | 180.0° | 179.9° |
| C6 | C11 | C10 | H10 | 177.4° | 180.0° |
| C11 | C6 | N12 | C30 | 0.1° | 0.3° |
| C11 | C6 | N12 | C13 | 179.6° | 179.7° |
| N14 | C7 | C8 | C9 | 179.4° | 180.0° |
| N14 | C7 | C8 | H8 | 0.7° | 0.1° |
| C7 | N14 | C13 | N12 | 0.8° | 0.4° |
| C7 | N14 | C13 | C31 | 179.3° | 179.9° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 1.5° | 0.1° |
| C7 | C8 | C9 | H9 | 178.5° | 180.0° |
| C8 | C7 | N14 | C13 | 178.8° | 179.6° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 3.0° | 0.0° |
| C8 | C9 | C10 | H10 | 177.0° | 180.0° |
| H8 | C8 | C9 | C10 | 178.5° | 180.0° |
| H8 | C8 | C9 | H9 | 1.5° | 0.0° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | H11 | 177.5° | 179.9° |
| H9 | C9 | C10 | C11 | 177.0° | 180.0° |
| H9 | C9 | C10 | H10 | 3.0° | 0.0° |
| H10 | C10 | C11 | H11 | 2.6° | 0.1° |
| C30 | N12 | C13 | C31 | 0.9° | 0.0° |
| C30 | N12 | C13 | N14 | 179.4° | 179.7° |
| N12 | C30 | C17 | S16 | 89.8° | 90.0° |
| N12 | C30 | C17 | C18 | 66.4° | 89.9° |
| N12 | C30 | C17 | H30 | 120.0° | 120.0° |
| N12 | C30 | C17 | H30A | 120.0° | 120.1° |
| N12 | C30 | H30 | H30A | 120.2° | 120.0° |
| N12 | C13 | C31 | N14 | 178.3° | 179.7° |
| C13 | N12 | C30 | C17 | 108.5° | 90.0° |
| C13 | N12 | C30 | H30 | 131.5° | 29.9° |
| C13 | N12 | C30 | H30A | 11.5° | 149.9° |
| N12 | C13 | C31 | F33 | 51.1° | 75.0° |
| N12 | C13 | C31 | F32 | 169.3° | 45.0° |
| N12 | C13 | C31 | F34 | 76.1° | 165.0° |
| C13 | C31 | F33 | F32 | 119.4° | 120.1° |
| C13 | C31 | F33 | F34 | 125.8° | 120.0° |
| C13 | C31 | F32 | F34 | 117.5° | 120.0° |
| N14 | C13 | C31 | F33 | 130.5° | 105.3° |
| N14 | C13 | C31 | F32 | 12.4° | 134.6° |
| N14 | C13 | C31 | F34 | 102.2° | 14.7° |
| C27 | C15 | C19 | S16 | 167.5° | 179.7° |
| C27 | C15 | S16 | C17 | 168.7° | 179.7° |
| C27 | C15 | C19 | C18 | 173.8° | 179.8° |
| C27 | C15 | C19 | H19 | 6.1° | 0.3° |
| C15 | C27 | N25 | C23 | 156.4° | 180.0° |
| C15 | C27 | N25 | H27 | 120.0° | 119.9° |
| C15 | C27 | N25 | H27A | 120.0° | 120.0° |
| C15 | C27 | N25 | HN25 | 23.6° | 0.0° |
| C15 | C27 | H27 | H27A | 120.2° | 120.0° |
| C19 | C15 | S16 | C17 | 0.0° | 0.0° |
| C15 | C19 | C18 | C17 | 11.5° | 0.0° |
| C15 | C19 | C18 | H19 | 180.0° | 180.0° |
| C15 | C19 | C18 | H18 | 168.5° | 179.9° |
| C19 | C15 | C27 | N25 | 27.2° | 89.7° |
| C19 | C15 | C27 | H27 | 92.8° | 150.3° |
| C19 | C15 | C27 | H27A | 147.2° | 30.3° |
| C15 | S16 | C17 | C18 | 6.5° | 0.0° |
| C15 | S16 | C17 | C30 | 166.1° | 180.0° |
| S16 | C15 | C19 | C18 | 6.3° | 0.0° |
| S16 | C15 | C19 | H19 | 173.7° | 180.0° |
| S16 | C15 | C27 | N25 | 139.9° | 89.9° |
| S16 | C15 | C27 | H27 | 100.1° | 30.0° |
| S16 | C15 | C27 | H27A | 19.9° | 150.0° |
| S16 | C17 | C18 | C30 | 158.2° | 179.9° |
| S16 | C17 | C18 | C19 | 11.7° | 0.0° |
| S16 | C17 | C18 | H18 | 168.3° | 179.9° |
| S16 | C17 | C30 | H30 | 30.2° | 150.0° |
| S16 | C17 | C30 | H30A | 150.2° | 30.1° |
| C17 | C18 | C19 | H18 | 180.0° | 179.9° |
| C17 | C18 | C19 | H19 | 168.4° | 180.0° |
| C18 | C17 | C30 | H30 | 173.6° | 30.0° |
| C18 | C17 | C30 | H30A | 53.6° | 150.0° |
| C30 | C17 | C18 | C19 | 169.9° | 180.0° |
| C30 | C17 | C18 | H18 | 10.1° | 0.1° |
| C17 | C30 | H30 | H30A | 120.2° | 120.0° |
| H18 | C18 | C19 | H19 | 11.5° | 0.1° |
| O29 | C20 | C21 | C22 | 105.0° | 115.0° |
| O29 | C20 | C21 | O26 | 17.9° | 5.0° |
| O29 | C20 | C21 | H21 | 135.3° | 125.0° |
| C20 | C21 | C22 | O26 | 118.1° | 120.1° |
| C20 | C21 | C22 | H21 | 124.4° | 120.0° |
| C20 | C21 | O26 | H21 | 124.5° | 120.0° |
| C20 | C21 | C22 | O28 | 62.9° | 55.0° |
| C20 | C21 | C22 | C23 | 167.9° | 175.0° |
| C20 | C21 | C22 | H22 | 57.9° | 65.0° |
| C20 | C21 | O26 | HO26 | 7.6° | 60.0° |
| C22 | C21 | O26 | H21 | 119.9° | 119.9° |
| C21 | C22 | O28 | C23 | 130.6° | 120.0° |
| C21 | C22 | O28 | H22 | 118.9° | 120.0° |
| C21 | C22 | C23 | H22 | 116.9° | 120.0° |
| C21 | C22 | C23 | O24 | 75.2° | 115.0° |
| C21 | C22 | C23 | N25 | 99.9° | 65.0° |
| C22 | C21 | O26 | HO26 | 107.9° | 60.1° |
| C21 | C22 | O28 | HO28 | 180.0° | 60.0° |
| O26 | C21 | C22 | O28 | 55.2° | 65.1° |
| O26 | C21 | C22 | C23 | 74.0° | 55.0° |
| O26 | C21 | C22 | H22 | 176.0° | 175.0° |
| H21 | C21 | C22 | O28 | 172.7° | 175.0° |
| H21 | C21 | C22 | C23 | 43.5° | 65.0° |
| H21 | C21 | C22 | H22 | 66.5° | 55.0° |
| H21 | C21 | O26 | HO26 | 132.1° | 180.0° |
| O28 | C22 | C23 | H22 | 119.1° | 120.0° |
| O28 | C22 | C23 | O24 | 160.8° | 5.0° |
| O28 | C22 | C23 | N25 | 24.1° | 175.0° |
| C22 | C23 | O24 | N25 | 174.9° | 180.0° |
| C22 | C23 | N25 | C27 | 167.4° | 180.0° |
| C22 | C23 | N25 | HN25 | 12.6° | 0.0° |
| C23 | C22 | O28 | HO28 | 49.4° | 60.0° |
| H22 | C22 | C23 | O24 | 41.6° | 125.0° |
| H22 | C22 | C23 | N25 | 143.2° | 55.0° |
| H22 | C22 | O28 | HO28 | 61.1° | 180.0° |
| O24 | C23 | N25 | C27 | 7.8° | 0.1° |
| O24 | C23 | N25 | HN25 | 172.2° | 180.0° |
| C23 | N25 | C27 | HN25 | 180.0° | 180.0° |
| C23 | N25 | C27 | H27 | 36.4° | 60.1° |
| C23 | N25 | C27 | H27A | 83.6° | 60.0° |
| N25 | C27 | H27 | H27A | 120.1° | 120.0° |
| HN25 | N25 | C27 | H27 | 143.6° | 120.0° |
| HN25 | N25 | C27 | H27A | 96.5° | 120.0° |
| F33 | C31 | F32 | F34 | 119.7° | 120.0° |
| C40 | C35 | C36 | C37 | 0.2° | 0.3° |
| C40 | C35 | C36 | H36 | 179.8° | 179.7° |
| C35 | C40 | C39 | C38 | 0.2° | 0.5° |
| C35 | C40 | C39 | H40 | 180.0° | 179.4° |
| C35 | C40 | C39 | H39 | 179.8° | 179.7° |
| C35 | C36 | C37 | H36 | 180.0° | 180.0° |
| C35 | C36 | C37 | C38 | 0.6° | 0.0° |
| C35 | C36 | C37 | CL41 | 179.4° | 180.0° |
| C36 | C35 | C40 | C39 | 0.0° | 0.6° |
| C36 | C35 | C40 | H40 | 180.0° | 180.0° |
| C36 | C37 | C38 | CL41 | 179.9° | 180.0° |
| C36 | C37 | C38 | C39 | 0.8° | 0.0° |
| C36 | C37 | C38 | H38 | 179.2° | 180.0° |
| H36 | C36 | C37 | C38 | 179.4° | 180.0° |
| H36 | C36 | C37 | CL41 | 0.6° | 0.0° |
| C37 | C38 | C39 | H38 | 180.0° | 179.9° |
| C37 | C38 | C39 | C40 | 0.6° | 0.3° |
| C37 | C38 | C39 | H39 | 179.4° | 180.0° |
| CL41 | C37 | C38 | C39 | 179.1° | 180.0° |
| CL41 | C37 | C38 | H38 | 0.8° | 0.1° |
| C38 | C39 | C40 | H39 | 180.0° | 179.7° |
| C38 | C39 | C40 | H40 | 179.8° | 180.0° |
| H38 | C38 | C39 | C40 | 179.4° | 179.7° |
| H38 | C38 | C39 | H39 | 0.6° | 0.0° |
| H39 | C39 | C40 | H40 | 0.2° | 0.3° |
