YDE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.47Å | 1.48Å | |
| N1 | C5 | sing | 1.47Å | 1.45Å | |
| N1 | C15 | sing | 1.35Å | 1.34Å | |
| C2 | C3 | sing | 1.54Å | 1.54Å | |
| C3 | C4 | sing | 1.55Å | 1.56Å | |
| C3 | C6 | sing | 1.53Å | 1.54Å | |
| C4 | C5 | sing | 1.54Å | 1.52Å | |
| C4 | C7 | sing | 1.54Å | 1.54Å | |
| C6 | C7 | sing | 1.55Å | 1.55Å | |
| C6 | C8 | sing | 1.54Å | 1.55Å | |
| C7 | C10 | sing | 1.54Å | 1.53Å | |
| C8 | N9 | sing | 1.47Å | 1.47Å | |
| N9 | C10 | sing | 1.47Å | 1.45Å | |
| N9 | C17 | sing | 1.35Å | 1.37Å | |
| C15 | O16 | doub | 1.22Å | 1.22Å | |
| C15 | C28 | sing | 1.48Å | 1.51Å | |
| C17 | C18 | sing | 1.48Å | 1.51Å | |
| C17 | O19 | doub | 1.22Å | 1.22Å | |
| C18 | C20 | doub | 1.40Å | 1.39Å | Aromatic |
| C18 | C22 | sing | 1.39Å | 1.41Å | Aromatic |
| C20 | C21 | sing | 1.36Å | 1.37Å | Aromatic |
| C21 | C24 | doub | 1.39Å | 1.39Å | Aromatic |
| C22 | C23 | doub | 1.40Å | 1.42Å | Aromatic |
| C23 | C24 | sing | 1.41Å | 1.42Å | Aromatic |
| C23 | N27 | sing | 1.35Å | 1.35Å | Aromatic |
| C24 | N25 | sing | 1.37Å | 1.38Å | Aromatic |
| N25 | N26 | sing | 1.40Å | 1.39Å | Aromatic |
| N26 | N27 | doub | 1.29Å | 1.30Å | Aromatic |
| C28 | N29 | doub | 1.32Å | 1.32Å | Aromatic |
| C28 | C31 | sing | 1.40Å | 1.41Å | Aromatic |
| N29 | C33 | sing | 1.33Å | 1.34Å | Aromatic |
| C30 | C32 | sing | 1.41Å | 1.39Å | Aromatic |
| C30 | C31 | doub | 1.38Å | 1.39Å | Aromatic |
| C30 | O38 | sing | 1.36Å | 1.36Å | |
| C32 | C33 | doub | 1.42Å | 1.41Å | Aromatic |
| C32 | C37 | sing | 1.40Å | 1.39Å | Aromatic |
| C33 | C34 | sing | 1.41Å | 1.41Å | Aromatic |
| C34 | C35 | doub | 1.36Å | 1.35Å | Aromatic |
| C35 | C36 | sing | 1.39Å | 1.39Å | Aromatic |
| C35 | C42 | sing | 1.51Å | 1.50Å | |
| C36 | C37 | doub | 1.36Å | 1.36Å | Aromatic |
| O38 | C39 | sing | 1.43Å | 1.44Å | |
| C39 | C40 | sing | 1.53Å | 1.52Å | |
| C39 | C41 | sing | 1.53Å | 1.54Å | |
| C42 | F43 | sing | 1.40Å | 1.39Å | |
| C42 | F44 | sing | 1.40Å | 1.42Å | |
| C42 | F45 | sing | 1.40Å | 1.40Å | |
| C2 | H47 | sing | 1.09Å | 1.10Å | |
| C2 | H46 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å | |
| C4 | H11 | sing | 1.09Å | 1.10Å | |
| C5 | H48 | sing | 1.09Å | 1.10Å | |
| C5 | H49 | sing | 1.09Å | 1.10Å | |
| C6 | H14 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H51 | sing | 1.09Å | 1.10Å | |
| C8 | H50 | sing | 1.09Å | 1.10Å | |
| C10 | H52 | sing | 1.09Å | 1.10Å | |
| C10 | H53 | sing | 1.09Å | 1.10Å | |
| C20 | H54 | sing | 1.08Å | 1.08Å | |
| C21 | H55 | sing | 1.08Å | 1.08Å | |
| C22 | H56 | sing | 1.08Å | 1.08Å | |
| N25 | H57 | sing | 0.97Å | 1.00Å | |
| C31 | H58 | sing | 1.08Å | 1.08Å | |
| C34 | H59 | sing | 1.08Å | 1.08Å | |
| C36 | H60 | sing | 1.08Å | 1.08Å | |
| C37 | H61 | sing | 1.08Å | 1.08Å | |
| C39 | H62 | sing | 1.09Å | 1.10Å | |
| C40 | H63 | sing | 1.09Å | 1.10Å | |
| C40 | H65 | sing | 1.09Å | 1.10Å | |
| C40 | H64 | sing | 1.09Å | 1.10Å | |
| C41 | H66 | sing | 1.09Å | 1.10Å | |
| C41 | H68 | sing | 1.09Å | 1.10Å | |
| C41 | H67 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C5 | 111.5° | 109.3° |
| C2 | N1 | C15 | 126.9° | 125.3° |
| N1 | C2 | C3 | 105.7° | 106.8° |
| N1 | C2 | H47 | 110.4° | 110.0° |
| N1 | C2 | H46 | 110.4° | 110.0° |
| C5 | N1 | C15 | 121.6° | 125.3° |
| N1 | C5 | C4 | 106.8° | 108.0° |
| N1 | C5 | H48 | 110.1° | 109.8° |
| N1 | C5 | H49 | 110.1° | 109.8° |
| N1 | C15 | O16 | 117.5° | 120.0° |
| N1 | C15 | C28 | 120.9° | 120.0° |
| C2 | C3 | C4 | 104.2° | 103.7° |
| C2 | C3 | C6 | 117.2° | 113.8° |
| C3 | C2 | H47 | 110.4° | 109.9° |
| C3 | C2 | H46 | 110.4° | 110.0° |
| C2 | C3 | H12 | 114.5° | 115.0° |
| C4 | C3 | C6 | 88.7° | 87.2° |
| C3 | C4 | C5 | 107.5° | 104.5° |
| C3 | C4 | C7 | 90.9° | 87.0° |
| C4 | C3 | H12 | 114.3° | 116.6° |
| C3 | C4 | H11 | 115.8° | 116.6° |
| C3 | C6 | C7 | 91.0° | 87.2° |
| C3 | C6 | C8 | 115.0° | 113.8° |
| C6 | C3 | H12 | 114.6° | 116.8° |
| C3 | C6 | H14 | 115.2° | 116.0° |
| C5 | C4 | C7 | 106.6° | 113.2° |
| C5 | C4 | H11 | 116.6° | 115.0° |
| C4 | C5 | H48 | 110.1° | 109.7° |
| C4 | C5 | H49 | 110.1° | 109.7° |
| C4 | C7 | C6 | 89.1° | 87.1° |
| C4 | C7 | C10 | 112.6° | 113.2° |
| C7 | C4 | H11 | 116.3° | 116.8° |
| C4 | C7 | H13 | 115.0° | 116.0° |
| C7 | C6 | C8 | 102.3° | 103.7° |
| C6 | C7 | C10 | 107.5° | 104.5° |
| C7 | C6 | H14 | 115.0° | 116.6° |
| C6 | C7 | H13 | 114.7° | 116.6° |
| C6 | C8 | N9 | 106.5° | 106.7° |
| C8 | C6 | H14 | 115.1° | 115.6° |
| C6 | C8 | H51 | 110.2° | 110.0° |
| C6 | C8 | H50 | 110.2° | 110.0° |
| C7 | C10 | N9 | 106.0° | 107.9° |
| C10 | C7 | H13 | 115.0° | 115.7° |
| C7 | C10 | H52 | 110.3° | 109.7° |
| C7 | C10 | H53 | 110.3° | 109.7° |
| C8 | N9 | C10 | 107.3° | 109.4° |
| C8 | N9 | C17 | 125.6° | 125.3° |
| N9 | C8 | H51 | 110.2° | 110.0° |
| N9 | C8 | H50 | 110.2° | 110.0° |
| C10 | N9 | C17 | 127.1° | 125.3° |
| N9 | C10 | H52 | 110.3° | 109.8° |
| N9 | C10 | H53 | 110.4° | 109.8° |
| N9 | C17 | C18 | 126.6° | 120.0° |
| N9 | C17 | O19 | 116.0° | 120.0° |
| O16 | C15 | C28 | 121.6° | 120.0° |
| C15 | C28 | N29 | 120.8° | 119.2° |
| C15 | C28 | C31 | 118.9° | 119.2° |
| C18 | C17 | O19 | 117.3° | 120.0° |
| C17 | C18 | C20 | 117.6° | 119.8° |
| C17 | C18 | C22 | 124.1° | 119.9° |
| C20 | C18 | C22 | 118.2° | 120.3° |
| C18 | C20 | C21 | 122.9° | 120.4° |
| C18 | C20 | H54 | 118.5° | 119.8° |
| C18 | C22 | C23 | 119.7° | 119.5° |
| C18 | C22 | H56 | 120.1° | 120.2° |
| C20 | C21 | C24 | 120.3° | 120.1° |
| C21 | C20 | H54 | 118.5° | 119.8° |
| C20 | C21 | H55 | 119.9° | 119.9° |
| C21 | C24 | C23 | 119.1° | 120.2° |
| C21 | C24 | N25 | 132.9° | 133.7° |
| C24 | C21 | H55 | 119.8° | 119.9° |
| C22 | C23 | C24 | 119.8° | 119.4° |
| C22 | C23 | N27 | 134.3° | 133.1° |
| C23 | C22 | H56 | 120.2° | 120.3° |
| C24 | C23 | N27 | 105.9° | 107.6° |
| C23 | C24 | N25 | 108.0° | 106.1° |
| C23 | N27 | N26 | 110.6° | 110.1° |
| C24 | N25 | N26 | 104.8° | 106.7° |
| C24 | N25 | H57 | 127.6° | 126.7° |
| N25 | N26 | N27 | 110.7° | 109.5° |
| N26 | N25 | H57 | 127.6° | 126.6° |
| N29 | C28 | C31 | 120.3° | 121.6° |
| C28 | N29 | C33 | 121.8° | 121.6° |
| C28 | C31 | C30 | 119.5° | 119.6° |
| C28 | C31 | H58 | 120.3° | 120.2° |
| N29 | C33 | C32 | 120.8° | 120.1° |
| N29 | C33 | C34 | 121.0° | 120.9° |
| C32 | C30 | C31 | 118.8° | 118.0° |
| C32 | C30 | O38 | 116.5° | 121.0° |
| C30 | C32 | C33 | 118.7° | 119.1° |
| C30 | C32 | C37 | 119.6° | 121.3° |
| C31 | C30 | O38 | 124.7° | 121.0° |
| C30 | C31 | H58 | 120.2° | 120.2° |
| C30 | O38 | C39 | 120.3° | 117.0° |
| C33 | C32 | C37 | 121.7° | 119.6° |
| C32 | C33 | C34 | 118.2° | 119.0° |
| C32 | C37 | C36 | 118.8° | 119.7° |
| C32 | C37 | H61 | 120.6° | 120.2° |
| C33 | C34 | C35 | 118.7° | 119.8° |
| C33 | C34 | H59 | 120.7° | 120.2° |
| C34 | C35 | C36 | 122.9° | 121.0° |
| C34 | C35 | C42 | 118.0° | 119.5° |
| C35 | C34 | H59 | 120.7° | 120.1° |
| C36 | C35 | C42 | 119.1° | 119.5° |
| C35 | C36 | C37 | 119.7° | 120.8° |
| C35 | C36 | H60 | 120.2° | 119.6° |
| C35 | C42 | F43 | 106.8° | 109.5° |
| C35 | C42 | F44 | 110.5° | 109.4° |
| C35 | C42 | F45 | 109.3° | 109.4° |
| C37 | C36 | H60 | 120.1° | 119.6° |
| C36 | C37 | H61 | 120.6° | 120.1° |
| O38 | C39 | C40 | 106.8° | 109.5° |
| O38 | C39 | C41 | 111.4° | 109.5° |
| O38 | C39 | H62 | 110.1° | 109.5° |
| C40 | C39 | C41 | 110.6° | 109.5° |
| C40 | C39 | H62 | 109.1° | 109.4° |
| C39 | C40 | H63 | 109.5° | 109.5° |
| C39 | C40 | H65 | 109.5° | 109.5° |
| C39 | C40 | H64 | 109.5° | 109.5° |
| C41 | C39 | H62 | 108.8° | 109.5° |
| C39 | C41 | H66 | 109.5° | 109.5° |
| C39 | C41 | H68 | 109.5° | 109.5° |
| C39 | C41 | H67 | 109.5° | 109.5° |
| F43 | C42 | F44 | 112.5° | 109.5° |
| F43 | C42 | F45 | 107.1° | 109.6° |
| F44 | C42 | F45 | 110.5° | 109.5° |
| H47 | C2 | H46 | 109.5° | 110.0° |
| H48 | C5 | H49 | 109.5° | 109.8° |
| H51 | C8 | H50 | 109.5° | 110.0° |
| H52 | C10 | H53 | 109.5° | 109.8° |
| H63 | C40 | H65 | 109.5° | 109.5° |
| H63 | C40 | H64 | 109.5° | 109.5° |
| H65 | C40 | H64 | 109.5° | 109.4° |
| H66 | C41 | H68 | 109.5° | 109.5° |
| H66 | C41 | H67 | 109.5° | 109.4° |
| H68 | C41 | H67 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | C5 | C15 | 177.5° | 179.8° |
| N1 | C2 | C3 | H47 | 119.4° | 119.3° |
| N1 | C2 | C3 | H46 | 119.4° | 119.4° |
| N1 | C2 | C3 | C4 | 20.2° | 27.4° |
| N1 | C2 | C3 | C6 | 75.7° | 65.6° |
| C2 | N1 | C5 | C4 | 11.1° | 1.1° |
| C2 | N1 | C15 | O16 | 1.4° | 0.0° |
| C2 | N1 | C15 | C28 | 179.0° | 180.0° |
| N1 | C2 | H47 | H46 | 121.7° | 121.3° |
| N1 | C2 | C3 | H12 | 145.8° | 155.9° |
| C2 | N1 | C5 | H48 | 108.5° | 118.4° |
| C2 | N1 | C5 | H49 | 130.7° | 120.7° |
| C5 | N1 | C2 | C3 | 20.1° | 18.1° |
| N1 | C5 | C4 | C3 | 2.4° | 16.0° |
| N1 | C5 | C4 | H48 | 119.6° | 119.6° |
| N1 | C5 | C4 | H49 | 119.6° | 119.6° |
| N1 | C5 | C4 | C7 | 98.8° | 109.0° |
| C5 | N1 | C15 | O16 | 178.4° | 179.7° |
| C5 | N1 | C15 | C28 | 3.9° | 0.3° |
| C5 | N1 | C2 | H47 | 139.6° | 137.4° |
| C5 | N1 | C2 | H46 | 99.3° | 101.3° |
| N1 | C5 | C4 | H11 | 129.5° | 113.2° |
| N1 | C5 | H48 | H49 | 121.2° | 120.8° |
| C15 | N1 | C2 | C3 | 162.6° | 162.1° |
| C15 | N1 | C5 | C4 | 171.4° | 179.1° |
| N1 | C15 | O16 | C28 | 177.6° | 180.0° |
| N1 | C15 | C28 | N29 | 98.2° | 0.0° |
| N1 | C15 | C28 | C31 | 82.0° | 179.7° |
| C15 | N1 | C2 | H47 | 43.1° | 42.8° |
| C15 | N1 | C2 | H46 | 78.0° | 78.5° |
| C15 | N1 | C5 | H48 | 69.0° | 61.3° |
| C15 | N1 | C5 | H49 | 51.9° | 59.5° |
| C2 | C3 | C4 | C6 | 117.8° | 113.8° |
| C2 | C3 | C4 | H12 | 125.7° | 127.5° |
| C2 | C3 | C6 | H12 | 138.5° | 137.8° |
| C2 | C3 | C4 | C5 | 14.0° | 26.0° |
| C2 | C3 | C4 | C7 | 121.7° | 139.2° |
| C2 | C3 | C6 | C7 | 109.3° | 128.9° |
| C2 | C3 | C6 | C8 | 146.6° | 127.3° |
| C3 | C2 | H47 | H46 | 121.8° | 121.3° |
| C2 | C3 | C4 | H11 | 118.3° | 102.2° |
| C2 | C3 | C6 | H14 | 9.2° | 10.5° |
| C4 | C3 | C6 | H12 | 116.2° | 118.5° |
| C3 | C4 | C5 | C7 | 96.4° | 93.0° |
| C3 | C4 | C5 | H11 | 131.9° | 129.1° |
| C3 | C4 | C7 | H11 | 119.6° | 118.5° |
| C4 | C3 | C6 | C7 | 3.9° | 25.2° |
| C4 | C3 | C6 | C8 | 108.0° | 129.0° |
| C3 | C4 | C7 | C10 | 104.7° | 79.4° |
| C4 | C3 | C2 | H47 | 139.6° | 146.7° |
| C4 | C3 | C2 | H46 | 99.2° | 92.0° |
| C3 | C4 | C5 | H48 | 122.0° | 135.6° |
| C3 | C4 | C5 | H49 | 117.1° | 103.6° |
| C4 | C3 | C6 | H14 | 114.5° | 93.2° |
| C3 | C4 | C7 | H13 | 120.9° | 143.4° |
| C6 | C3 | C4 | C5 | 103.7° | 87.8° |
| C3 | C6 | C7 | C8 | 115.9° | 113.8° |
| C3 | C6 | C7 | H14 | 118.6° | 117.8° |
| C3 | C6 | C8 | H14 | 137.5° | 138.0° |
| C3 | C6 | C7 | C10 | 109.5° | 87.8° |
| C3 | C6 | C8 | N9 | 73.3° | 65.6° |
| C6 | C3 | C2 | H47 | 43.7° | 53.7° |
| C6 | C3 | C2 | H46 | 164.9° | 175.1° |
| C6 | C3 | C4 | H11 | 123.9° | 144.0° |
| C3 | C6 | C7 | H13 | 121.2° | 143.1° |
| C3 | C6 | C8 | H51 | 167.2° | 175.0° |
| C3 | C6 | C8 | H50 | 46.3° | 53.7° |
| C5 | C4 | C7 | H11 | 131.8° | 137.1° |
| C5 | C4 | C7 | C6 | 104.6° | 79.3° |
| C5 | C4 | C7 | C10 | 146.8° | 176.2° |
| C5 | C4 | C3 | H12 | 139.8° | 153.5° |
| C4 | C5 | H48 | H49 | 121.3° | 120.7° |
| C5 | C4 | C7 | H13 | 12.3° | 39.0° |
| C4 | C7 | C6 | C10 | 113.5° | 113.2° |
| C4 | C7 | C6 | H13 | 117.2° | 117.7° |
| C4 | C7 | C6 | C8 | 119.8° | 139.2° |
| C4 | C7 | C10 | H13 | 134.4° | 137.4° |
| C4 | C7 | C10 | N9 | 83.1° | 109.0° |
| C7 | C4 | C3 | H12 | 112.5° | 93.3° |
| C7 | C4 | C5 | H48 | 141.6° | 131.4° |
| C7 | C4 | C5 | H49 | 20.7° | 10.7° |
| C4 | C7 | C6 | H14 | 114.6° | 92.4° |
| C4 | C7 | C10 | H52 | 36.3° | 10.6° |
| C4 | C7 | C10 | H53 | 157.4° | 131.3° |
| C7 | C6 | C8 | H14 | 125.5° | 129.0° |
| C6 | C7 | C10 | H13 | 129.1° | 129.6° |
| C7 | C6 | C8 | N9 | 23.8° | 27.4° |
| C6 | C7 | C10 | N9 | 13.4° | 16.0° |
| C7 | C6 | C3 | H12 | 112.3° | 93.3° |
| C6 | C7 | C4 | H11 | 123.5° | 143.6° |
| C7 | C6 | C8 | H51 | 95.8° | 91.9° |
| C7 | C6 | C8 | H50 | 143.3° | 146.7° |
| C6 | C7 | C10 | H52 | 132.8° | 103.7° |
| C6 | C7 | C10 | H53 | 106.1° | 135.6° |
| C8 | C6 | C7 | C10 | 6.4° | 26.0° |
| C6 | C8 | N9 | H51 | 119.6° | 119.3° |
| C6 | C8 | N9 | H50 | 119.5° | 119.3° |
| C6 | C8 | N9 | C10 | 33.9° | 18.1° |
| C6 | C8 | N9 | C17 | 146.6° | 161.9° |
| C8 | C6 | C3 | H12 | 8.2° | 10.4° |
| C8 | C6 | C7 | H13 | 122.9° | 103.0° |
| C6 | C8 | H51 | H50 | 121.3° | 121.4° |
| C7 | C10 | N9 | C8 | 29.1° | 1.2° |
| C7 | C10 | N9 | H52 | 119.4° | 119.6° |
| C7 | C10 | N9 | H53 | 119.4° | 119.6° |
| C7 | C10 | N9 | C17 | 151.3° | 178.9° |
| C10 | C7 | C4 | H11 | 14.9° | 39.1° |
| C10 | C7 | C6 | H14 | 131.9° | 154.4° |
| C7 | C10 | H52 | H53 | 121.6° | 120.7° |
| C8 | N9 | C10 | C17 | 179.6° | 180.0° |
| C8 | N9 | C17 | C18 | 178.2° | 175.1° |
| C8 | N9 | C17 | O19 | 0.4° | 4.9° |
| N9 | C8 | C6 | H14 | 149.2° | 156.4° |
| N9 | C8 | H51 | H50 | 121.4° | 121.3° |
| C8 | N9 | C10 | H52 | 148.5° | 120.8° |
| C8 | N9 | C10 | H53 | 90.4° | 118.4° |
| C10 | N9 | C17 | C18 | 2.3° | 4.9° |
| C10 | N9 | C17 | O19 | 179.9° | 175.1° |
| N9 | C10 | C7 | H13 | 142.5° | 113.6° |
| C10 | N9 | C8 | H51 | 85.7° | 101.2° |
| C10 | N9 | C8 | H50 | 153.4° | 137.4° |
| N9 | C10 | H52 | H53 | 121.6° | 120.8° |
| N9 | C17 | C18 | O19 | 177.8° | 180.0° |
| N9 | C17 | C18 | C20 | 72.0° | 43.9° |
| N9 | C17 | C18 | C22 | 111.6° | 136.3° |
| C17 | N9 | C8 | H51 | 93.9° | 78.7° |
| C17 | N9 | C8 | H50 | 27.0° | 42.6° |
| C17 | N9 | C10 | H52 | 31.9° | 59.3° |
| C17 | N9 | C10 | H53 | 89.2° | 61.5° |
| O16 | C15 | C28 | N29 | 84.2° | 180.0° |
| O16 | C15 | C28 | C31 | 95.6° | 0.3° |
| C15 | C28 | N29 | C31 | 179.8° | 179.7° |
| C15 | C28 | N29 | C33 | 178.9° | 180.0° |
| C15 | C28 | C31 | C30 | 179.9° | 179.9° |
| C15 | C28 | C31 | H58 | 0.1° | 0.0° |
| C17 | C18 | C20 | C22 | 176.7° | 179.8° |
| C17 | C18 | C20 | C21 | 179.2° | 180.0° |
| C17 | C18 | C22 | C23 | 178.3° | 180.0° |
| C17 | C18 | C20 | H54 | 0.8° | 0.0° |
| C17 | C18 | C22 | H56 | 1.7° | 0.1° |
| O19 | C17 | C18 | C20 | 105.8° | 136.1° |
| O19 | C17 | C18 | C22 | 70.7° | 43.7° |
| C18 | C20 | C21 | H54 | 180.0° | 180.0° |
| C18 | C20 | C21 | C24 | 2.2° | 0.0° |
| C20 | C18 | C22 | C23 | 1.8° | 0.3° |
| C18 | C20 | C21 | H55 | 177.9° | 179.9° |
| C20 | C18 | C22 | H56 | 178.2° | 179.7° |
| C22 | C18 | C20 | C21 | 2.6° | 0.3° |
| C18 | C22 | C23 | H56 | 180.0° | 179.9° |
| C18 | C22 | C23 | C24 | 0.8° | 0.1° |
| C18 | C22 | C23 | N27 | 179.5° | 180.0° |
| C22 | C18 | C20 | H54 | 177.5° | 179.7° |
| C20 | C21 | C24 | H55 | 180.0° | 179.9° |
| C20 | C21 | C24 | C23 | 1.0° | 0.4° |
| C20 | C21 | C24 | N25 | 179.4° | 180.0° |
| C21 | C24 | C23 | C22 | 0.4° | 0.4° |
| C21 | C24 | C23 | N25 | 179.7° | 179.7° |
| C21 | C24 | C23 | N27 | 179.9° | 179.7° |
| C21 | C24 | N25 | N26 | 179.8° | 179.9° |
| C24 | C21 | C20 | H54 | 177.9° | 179.9° |
| C21 | C24 | N25 | H57 | 0.2° | 0.2° |
| C22 | C23 | C24 | N27 | 179.8° | 179.9° |
| C22 | C23 | C24 | N25 | 180.0° | 179.9° |
| C22 | C23 | N27 | N26 | 179.9° | 179.6° |
| C23 | C24 | N25 | N26 | 0.2° | 0.3° |
| C24 | C23 | N27 | N26 | 0.1° | 0.3° |
| C23 | C24 | C21 | H55 | 179.0° | 179.7° |
| C24 | C23 | C22 | H56 | 179.2° | 180.0° |
| C23 | C24 | N25 | H57 | 179.8° | 179.8° |
| N27 | C23 | C24 | N25 | 0.2° | 0.0° |
| C23 | N27 | N26 | N25 | 0.0° | 0.5° |
| N27 | C23 | C22 | H56 | 0.5° | 0.1° |
| C24 | N25 | N26 | H57 | 180.0° | 179.9° |
| C24 | N25 | N26 | N27 | 0.1° | 0.5° |
| N25 | C24 | C21 | H55 | 0.6° | 0.1° |
| N27 | N26 | N25 | H57 | 179.9° | 179.5° |
| N29 | C28 | C31 | C30 | 0.1° | 0.3° |
| C28 | N29 | C33 | C32 | 2.1° | 0.0° |
| C28 | N29 | C33 | C34 | 178.9° | 179.9° |
| N29 | C28 | C31 | H58 | 179.9° | 179.6° |
| C31 | C28 | N29 | C33 | 1.3° | 0.3° |
| C28 | C31 | C30 | C32 | 0.4° | 0.0° |
| C28 | C31 | C30 | H58 | 180.0° | 179.9° |
| C28 | C31 | C30 | O38 | 177.5° | 179.8° |
| N29 | C33 | C32 | C30 | 1.6° | 0.3° |
| N29 | C33 | C32 | C34 | 179.0° | 180.0° |
| N29 | C33 | C32 | C37 | 178.6° | 180.0° |
| N29 | C33 | C34 | C35 | 178.0° | 180.0° |
| N29 | C33 | C34 | H59 | 2.0° | 0.0° |
| C32 | C30 | C31 | O38 | 177.9° | 179.8° |
| C30 | C32 | C33 | C37 | 179.8° | 179.8° |
| C30 | C32 | C33 | C34 | 179.3° | 179.8° |
| C30 | C32 | C37 | C36 | 179.5° | 179.8° |
| C32 | C30 | O38 | C39 | 174.0° | 174.3° |
| C32 | C30 | C31 | H58 | 179.6° | 179.9° |
| C30 | C32 | C37 | H61 | 0.5° | 0.1° |
| C31 | C30 | C32 | C33 | 0.4° | 0.3° |
| C31 | C30 | C32 | C37 | 179.8° | 180.0° |
| C31 | C30 | O38 | C39 | 3.9° | 5.5° |
| O38 | C30 | C32 | C33 | 178.4° | 180.0° |
| O38 | C30 | C32 | C37 | 1.7° | 0.2° |
| C30 | O38 | C39 | C40 | 81.8° | 148.2° |
| C30 | O38 | C39 | C41 | 157.4° | 91.9° |
| O38 | C30 | C31 | H58 | 2.5° | 0.3° |
| C30 | O38 | C39 | H62 | 36.6° | 28.2° |
| C32 | C33 | C34 | C35 | 1.1° | 0.0° |
| C33 | C32 | C37 | C36 | 0.3° | 0.0° |
| C32 | C33 | C34 | H59 | 178.9° | 180.0° |
| C33 | C32 | C37 | H61 | 179.7° | 179.7° |
| C37 | C32 | C33 | C34 | 0.5° | 0.0° |
| C32 | C37 | C36 | C35 | 0.7° | 0.0° |
| C32 | C37 | C36 | H61 | 180.0° | 179.7° |
| C32 | C37 | C36 | H60 | 179.3° | 180.0° |
| C33 | C34 | C35 | H59 | 180.0° | 180.0° |
| C33 | C34 | C35 | C36 | 1.5° | 0.0° |
| C33 | C34 | C35 | C42 | 179.5° | 180.0° |
| C34 | C35 | C36 | C42 | 179.0° | 179.9° |
| C34 | C35 | C36 | C37 | 1.3° | 0.0° |
| C34 | C35 | C42 | F43 | 109.1° | 90.0° |
| C34 | C35 | C42 | F44 | 13.6° | 150.0° |
| C34 | C35 | C42 | F45 | 135.4° | 30.0° |
| C34 | C35 | C36 | H60 | 178.6° | 180.0° |
| C35 | C36 | C37 | H60 | 180.0° | 179.9° |
| C36 | C35 | C42 | F43 | 69.9° | 90.0° |
| C36 | C35 | C42 | F44 | 167.4° | 29.9° |
| C36 | C35 | C42 | F45 | 45.5° | 149.9° |
| C36 | C35 | C34 | H59 | 178.5° | 179.9° |
| C35 | C36 | C37 | H61 | 179.3° | 179.6° |
| C42 | C35 | C36 | C37 | 179.7° | 180.0° |
| C35 | C42 | F43 | F44 | 121.4° | 119.9° |
| C35 | C42 | F43 | F45 | 116.9° | 120.0° |
| C35 | C42 | F44 | F45 | 121.1° | 119.9° |
| C42 | C35 | C34 | H59 | 0.5° | 0.0° |
| C42 | C35 | C36 | H60 | 0.3° | 0.1° |
| O38 | C39 | C40 | C41 | 121.3° | 120.0° |
| O38 | C39 | C40 | H62 | 119.0° | 120.0° |
| O38 | C39 | C41 | H62 | 121.6° | 120.0° |
| O38 | C39 | C40 | H63 | 180.0° | 60.0° |
| O38 | C39 | C40 | H65 | 60.0° | 180.0° |
| O38 | C39 | C40 | H64 | 60.0° | 60.0° |
| O38 | C39 | C41 | H66 | 180.0° | 180.0° |
| O38 | C39 | C41 | H68 | 60.0° | 60.0° |
| O38 | C39 | C41 | H67 | 60.0° | 60.0° |
| C40 | C39 | C41 | H62 | 119.8° | 120.0° |
| C39 | C40 | H63 | H65 | 120.0° | 120.0° |
| C39 | C40 | H63 | H64 | 120.0° | 120.1° |
| C39 | C40 | H65 | H64 | 120.0° | 120.0° |
| C40 | C39 | C41 | H66 | 61.4° | 60.0° |
| C40 | C39 | C41 | H68 | 58.6° | 60.0° |
| C40 | C39 | C41 | H67 | 178.6° | 180.0° |
| C41 | C39 | C40 | H63 | 58.7° | 59.9° |
| C41 | C39 | C40 | H65 | 178.7° | 60.0° |
| C41 | C39 | C40 | H64 | 61.4° | 180.0° |
| C39 | C41 | H66 | H68 | 120.0° | 120.1° |
| C39 | C41 | H66 | H67 | 120.0° | 120.0° |
| C39 | C41 | H68 | H67 | 120.0° | 120.0° |
| F43 | C42 | F44 | F45 | 119.6° | 120.1° |
| H47 | C2 | C3 | H12 | 94.8° | 84.8° |
| H46 | C2 | C3 | H12 | 26.4° | 36.5° |
| H12 | C3 | C4 | H11 | 7.4° | 25.3° |
| H12 | C3 | C6 | H14 | 129.3° | 148.3° |
| H11 | C4 | C5 | H48 | 10.0° | 6.5° |
| H11 | C4 | C5 | H49 | 110.9° | 127.2° |
| H11 | C4 | C7 | H13 | 119.5° | 98.1° |
| H14 | C6 | C7 | H13 | 2.6° | 25.3° |
| H14 | C6 | C8 | H51 | 29.7° | 37.0° |
| H14 | C6 | C8 | H50 | 91.2° | 84.3° |
| H13 | C7 | C10 | H52 | 98.1° | 126.7° |
| H13 | C7 | C10 | H53 | 23.0° | 6.0° |
| H54 | C20 | C21 | H55 | 2.1° | 0.0° |
| H60 | C36 | C37 | H61 | 0.7° | 0.3° |
| H62 | C39 | C40 | H63 | 61.0° | 180.0° |
| H62 | C39 | C40 | H65 | 59.0° | 60.0° |
| H62 | C39 | C40 | H64 | 179.0° | 60.0° |
| H62 | C39 | C41 | H66 | 58.4° | 60.0° |
| H62 | C39 | C41 | H68 | 178.4° | NaN° |
| H62 | C39 | C41 | H67 | 61.6° | 60.0° |
| H63 | C40 | H65 | H64 | 120.0° | 120.0° |
| H66 | C41 | H68 | H67 | 120.0° | 119.9° |
