6TS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O18 | C17 | doub | 1.22Å | 1.22Å | |
| C14 | C13 | sing | 1.47Å | 1.47Å | |
| C14 | C15 | sing | 1.53Å | 1.52Å | |
| C13 | C12 | trip | 1.17Å | 1.19Å | |
| C27 | C28 | sing | 1.53Å | 1.53Å | |
| C27 | C26 | sing | 1.51Å | 1.50Å | |
| C17 | N16 | sing | 1.35Å | 1.34Å | |
| C17 | O19 | sing | 1.35Å | 1.35Å | |
| C15 | N16 | sing | 1.46Å | 1.46Å | |
| N10 | C9 | doub | 1.32Å | 1.34Å | Aromatic |
| N10 | C11 | sing | 1.33Å | 1.35Å | Aromatic |
| C12 | C11 | sing | 1.43Å | 1.44Å | |
| C28 | C20 | sing | 1.55Å | 1.54Å | |
| C20 | O19 | sing | 1.45Å | 1.46Å | |
| C20 | C22 | sing | 1.54Å | 1.54Å | |
| C9 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C29 | doub | 1.39Å | 1.39Å | Aromatic |
| C26 | C25 | doub | 1.32Å | 1.32Å | |
| C22 | C23 | sing | 1.51Å | 1.53Å | |
| C8 | C7 | doub | 1.40Å | 1.39Å | Aromatic |
| C29 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | N6 | sing | 1.39Å | 1.42Å | |
| C25 | C24 | sing | 1.51Å | 1.50Å | |
| N6 | C5 | sing | 1.39Å | 1.36Å | |
| C24 | C23 | sing | 1.49Å | 1.53Å | |
| N39 | C38 | sing | 1.40Å | 1.41Å | |
| N39 | C40 | sing | 1.35Å | 1.35Å | |
| C42 | C43 | sing | 1.53Å | 1.50Å | |
| C42 | C40 | sing | 1.51Å | 1.51Å | |
| C37 | C38 | doub | 1.39Å | 1.39Å | Aromatic |
| C37 | C36 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | N30 | doub | 1.32Å | 1.35Å | Aromatic |
| C5 | N4 | sing | 1.33Å | 1.35Å | Aromatic |
| C38 | C33 | sing | 1.40Å | 1.41Å | Aromatic |
| C36 | C35 | doub | 1.38Å | 1.38Å | Aromatic |
| N30 | C31 | sing | 1.33Å | 1.34Å | Aromatic |
| C40 | O41 | doub | 1.21Å | 1.23Å | |
| N4 | C3 | doub | 1.32Å | 1.34Å | Aromatic |
| C33 | N32 | sing | 1.40Å | 1.42Å | |
| C33 | C34 | doub | 1.39Å | 1.41Å | Aromatic |
| C35 | C34 | sing | 1.38Å | 1.38Å | Aromatic |
| C31 | N32 | sing | 1.39Å | 1.35Å | |
| C31 | C2 | doub | 1.40Å | 1.42Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | CL1 | sing | 1.74Å | 1.74Å | |
| C3 | H44 | sing | 1.08Å | 1.08Å | |
| C8 | H46 | sing | 1.08Å | 1.08Å | |
| C14 | H49 | sing | 1.09Å | 1.10Å | |
| C14 | H48 | sing | 1.09Å | 1.10Å | |
| C15 | H50 | sing | 1.09Å | 1.10Å | |
| C15 | H51 | sing | 1.09Å | 1.10Å | |
| C22 | H53 | sing | 1.09Å | 1.10Å | |
| C22 | H54 | sing | 1.09Å | 1.10Å | |
| C23 | H56 | sing | 1.09Å | 1.10Å | |
| C23 | H55 | sing | 1.09Å | 1.10Å | |
| C24 | H58 | sing | 1.09Å | 1.10Å | |
| C24 | H57 | sing | 1.09Å | 1.10Å | |
| C25 | H59 | sing | 1.08Å | 1.08Å | |
| C26 | H60 | sing | 1.08Å | 1.08Å | |
| C27 | H61 | sing | 1.09Å | 1.10Å | |
| C27 | H62 | sing | 1.09Å | 1.10Å | |
| C28 | H64 | sing | 1.09Å | 1.10Å | |
| C28 | H63 | sing | 1.09Å | 1.10Å | |
| N32 | H66 | sing | 0.97Å | 1.00Å | |
| C35 | H68 | sing | 1.08Å | 1.08Å | |
| C36 | H69 | sing | 1.08Å | 1.08Å | |
| C37 | H70 | sing | 1.08Å | 1.08Å | |
| C42 | H72 | sing | 1.09Å | 1.10Å | |
| C42 | H75 | sing | 1.09Å | 1.10Å | |
| C43 | H74 | sing | 1.09Å | 1.10Å | |
| C43 | H73 | sing | 1.09Å | 1.10Å | |
| C43 | H1 | sing | 1.09Å | 1.10Å | |
| N39 | H71 | sing | 0.97Å | 1.00Å | |
| C34 | H67 | sing | 1.08Å | 1.08Å | |
| N6 | H45 | sing | 0.97Å | 1.00Å | |
| C9 | H47 | sing | 1.08Å | 1.08Å | |
| N16 | H52 | sing | 0.97Å | 1.00Å | |
| C20 | H21 | sing | 1.09Å | 1.10Å | |
| C29 | H65 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O18 | C17 | N16 | 125.1° | 120.0° |
| O18 | C17 | O19 | 124.8° | 120.0° |
| C13 | C14 | C15 | 112.7° | 109.5° |
| C14 | C13 | C12 | 179.2° | 179.9° |
| C13 | C14 | H49 | 108.6° | 109.5° |
| C13 | C14 | H48 | 108.7° | 109.4° |
| C14 | C15 | N16 | 112.4° | 109.5° |
| C15 | C14 | H49 | 108.7° | 109.5° |
| C15 | C14 | H48 | 108.6° | 109.5° |
| C14 | C15 | H50 | 108.7° | 109.5° |
| C14 | C15 | H51 | 108.7° | 109.4° |
| C13 | C12 | C11 | 178.9° | 179.9° |
| C28 | C27 | C26 | 114.1° | 108.9° |
| C27 | C28 | C20 | 116.5° | 108.6° |
| C28 | C27 | H61 | 108.3° | 109.6° |
| C28 | C27 | H62 | 108.3° | 109.5° |
| C27 | C28 | H64 | 107.7° | 109.6° |
| C27 | C28 | H63 | 107.7° | 109.6° |
| C27 | C26 | C25 | 126.9° | 118.1° |
| C27 | C26 | H60 | 116.5° | 121.0° |
| C26 | C27 | H61 | 108.3° | 109.6° |
| C26 | C27 | H62 | 108.3° | 109.6° |
| N16 | C17 | O19 | 110.0° | 120.0° |
| C17 | N16 | C15 | 122.6° | 120.0° |
| C17 | N16 | H52 | 118.7° | 120.0° |
| C17 | O19 | C20 | 117.9° | 117.0° |
| N16 | C15 | H50 | 108.7° | 109.5° |
| N16 | C15 | H51 | 108.7° | 109.5° |
| C15 | N16 | H52 | 118.7° | 120.0° |
| C9 | N10 | C11 | 117.8° | 121.8° |
| N10 | C9 | C8 | 122.7° | 121.0° |
| N10 | C9 | H47 | 118.7° | 119.5° |
| N10 | C11 | C12 | 116.7° | 119.7° |
| N10 | C11 | C29 | 122.8° | 120.6° |
| C12 | C11 | C29 | 120.5° | 119.7° |
| C28 | C20 | O19 | 106.2° | 109.8° |
| C28 | C20 | C22 | 117.7° | 107.8° |
| C20 | C28 | H64 | 107.7° | 109.6° |
| C20 | C28 | H63 | 107.7° | 109.6° |
| C28 | C20 | H21 | 108.3° | 109.8° |
| O19 | C20 | C22 | 106.8° | 109.8° |
| O19 | C20 | H21 | 109.4° | 109.8° |
| C20 | C22 | C23 | 117.2° | 110.5° |
| C20 | C22 | H53 | 107.5° | 109.2° |
| C20 | C22 | H54 | 107.5° | 109.2° |
| C22 | C20 | H21 | 108.3° | 109.8° |
| C9 | C8 | C7 | 119.6° | 119.3° |
| C9 | C8 | H46 | 120.2° | 120.4° |
| C8 | C9 | H47 | 118.6° | 119.5° |
| C11 | C29 | C7 | 119.1° | 118.9° |
| C11 | C29 | H65 | 120.5° | 120.5° |
| C26 | C25 | C24 | 127.1° | 116.9° |
| C26 | C25 | H59 | 116.5° | 121.6° |
| C25 | C26 | H60 | 116.5° | 120.9° |
| C22 | C23 | C24 | 116.6° | 117.5° |
| C23 | C22 | H53 | 107.5° | 109.3° |
| C23 | C22 | H54 | 107.5° | 109.2° |
| C22 | C23 | H56 | 107.7° | 107.8° |
| C22 | C23 | H55 | 107.7° | 107.8° |
| C8 | C7 | C29 | 118.0° | 118.4° |
| C8 | C7 | N6 | 122.6° | 120.8° |
| C7 | C8 | H46 | 120.2° | 120.3° |
| C29 | C7 | N6 | 119.5° | 120.8° |
| C7 | C29 | H65 | 120.4° | 120.5° |
| C7 | N6 | C5 | 130.3° | 120.0° |
| C7 | N6 | H45 | 114.9° | 119.9° |
| C25 | C24 | C23 | 114.7° | 113.1° |
| C25 | C24 | H58 | 108.1° | 108.7° |
| C25 | C24 | H57 | 108.2° | 108.6° |
| C24 | C25 | H59 | 116.4° | 121.5° |
| N6 | C5 | N30 | 117.5° | 119.2° |
| N6 | C5 | N4 | 116.7° | 119.2° |
| C5 | N6 | H45 | 114.8° | 120.1° |
| C24 | C23 | H56 | 107.6° | 107.9° |
| C24 | C23 | H55 | 107.6° | 107.8° |
| C23 | C24 | H58 | 108.2° | 108.8° |
| C23 | C24 | H57 | 108.2° | 108.8° |
| C38 | N39 | C40 | 128.7° | 120.0° |
| N39 | C38 | C37 | 120.0° | 120.1° |
| N39 | C38 | C33 | 120.0° | 120.1° |
| C38 | N39 | H71 | 115.7° | 120.0° |
| N39 | C40 | C42 | 115.6° | 120.0° |
| N39 | C40 | O41 | 124.4° | 120.0° |
| C40 | N39 | H71 | 115.7° | 120.0° |
| C43 | C42 | C40 | 110.7° | 109.5° |
| C43 | C42 | H72 | 109.2° | 109.5° |
| C43 | C42 | H75 | 109.1° | 109.4° |
| C42 | C43 | H74 | 109.5° | 109.5° |
| C42 | C43 | H73 | 109.5° | 109.5° |
| C42 | C43 | H1 | 109.5° | 109.5° |
| C42 | C40 | O41 | 120.0° | 120.0° |
| C40 | C42 | H72 | 109.2° | 109.5° |
| C40 | C42 | H75 | 109.2° | 109.5° |
| C38 | C37 | C36 | 120.5° | 120.0° |
| C37 | C38 | C33 | 120.1° | 119.8° |
| C38 | C37 | H70 | 119.8° | 120.0° |
| C37 | C36 | C35 | 120.1° | 120.3° |
| C37 | C36 | H69 | 119.9° | 119.9° |
| C36 | C37 | H70 | 119.7° | 120.0° |
| N30 | C5 | N4 | 125.8° | 121.7° |
| C5 | N30 | C31 | 117.8° | 120.6° |
| C5 | N4 | C3 | 117.0° | 120.9° |
| C38 | C33 | N32 | 119.9° | 120.1° |
| C38 | C33 | C34 | 118.3° | 119.8° |
| C36 | C35 | C34 | 120.4° | 120.2° |
| C36 | C35 | H68 | 119.8° | 119.9° |
| C35 | C36 | H69 | 119.9° | 119.9° |
| N30 | C31 | N32 | 118.7° | 120.5° |
| N30 | C31 | C2 | 118.8° | 119.0° |
| N4 | C3 | C2 | 121.1° | 119.3° |
| N4 | C3 | H44 | 119.4° | 120.3° |
| N32 | C33 | C34 | 121.8° | 120.1° |
| C33 | N32 | C31 | 127.9° | 120.0° |
| C33 | N32 | H66 | 116.0° | 120.0° |
| C33 | C34 | C35 | 120.6° | 120.0° |
| C33 | C34 | H67 | 119.7° | 120.0° |
| C34 | C35 | H68 | 119.8° | 119.9° |
| C35 | C34 | H67 | 119.7° | 120.0° |
| N32 | C31 | C2 | 122.5° | 120.5° |
| C31 | N32 | H66 | 116.1° | 120.0° |
| C31 | C2 | C3 | 119.4° | 118.4° |
| C31 | C2 | CL1 | 121.6° | 120.8° |
| C3 | C2 | CL1 | 118.9° | 120.8° |
| C2 | C3 | H44 | 119.5° | 120.3° |
| H49 | C14 | H48 | 109.5° | 109.5° |
| H50 | C15 | H51 | 109.5° | 109.5° |
| H53 | C22 | H54 | 109.5° | 109.3° |
| H56 | C23 | H55 | 109.5° | 107.6° |
| H58 | C24 | H57 | 109.4° | 108.7° |
| H61 | C27 | H62 | 109.5° | 109.6° |
| H64 | C28 | H63 | 109.5° | 109.8° |
| H72 | C42 | H75 | 109.5° | 109.4° |
| H74 | C43 | H73 | 109.5° | 109.5° |
| H74 | C43 | H1 | 109.4° | 109.5° |
| H73 | C43 | H1 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O18 | C17 | N16 | O19 | 180.0° | 179.9° |
| O18 | C17 | N16 | C15 | 3.6° | 0.0° |
| O18 | C17 | O19 | C20 | 0.7° | 0.1° |
| O18 | C17 | N16 | H52 | 176.4° | 180.0° |
| C13 | C14 | C15 | H49 | 120.5° | 120.1° |
| C13 | C14 | C15 | H48 | 120.5° | 120.0° |
| C13 | C14 | C15 | N16 | 135.4° | 180.0° |
| C14 | C13 | C12 | C11 | 1.9° | 176.5° |
| C13 | C14 | H49 | H48 | 118.5° | 120.0° |
| C13 | C14 | C15 | H50 | 15.0° | 59.9° |
| C13 | C14 | C15 | H51 | 104.2° | 60.0° |
| C15 | C14 | C13 | C12 | 7.0° | 105.7° |
| C14 | C15 | N16 | C17 | 95.2° | 180.0° |
| C14 | C15 | N16 | H50 | 120.4° | 120.0° |
| C14 | C15 | N16 | H51 | 120.4° | 120.0° |
| C15 | C14 | H49 | H48 | 118.5° | 120.0° |
| C14 | C15 | H50 | H51 | 118.7° | 119.9° |
| C14 | C15 | N16 | H52 | 84.8° | 0.0° |
| C13 | C12 | C11 | N10 | 178.9° | 77.4° |
| C13 | C12 | C11 | C29 | 1.2° | 102.1° |
| C12 | C13 | C14 | H49 | 127.5° | 14.4° |
| C12 | C13 | C14 | H48 | 113.5° | 134.4° |
| C28 | C27 | C26 | H61 | 120.7° | 119.9° |
| C28 | C27 | C26 | H62 | 120.6° | 119.8° |
| C27 | C28 | C20 | H64 | 121.0° | 119.7° |
| C27 | C28 | C20 | H63 | 121.0° | 119.7° |
| C27 | C28 | C20 | O19 | 166.8° | 176.6° |
| C27 | C28 | C20 | C22 | 47.3° | 57.0° |
| C28 | C27 | C26 | C25 | 72.8° | 104.9° |
| C28 | C27 | C26 | H60 | 107.2° | 75.2° |
| C28 | C27 | H61 | H62 | 117.9° | 120.2° |
| C27 | C28 | H64 | H63 | 116.8° | 120.4° |
| C27 | C28 | C20 | H21 | 75.9° | 62.6° |
| C26 | C27 | C28 | C20 | 107.8° | 57.8° |
| C27 | C26 | C25 | H60 | 180.0° | 179.9° |
| C27 | C26 | C25 | C24 | 5.9° | 0.2° |
| C27 | C26 | C25 | H59 | 174.1° | 179.8° |
| C26 | C27 | H61 | H62 | 117.9° | 120.3° |
| C26 | C27 | C28 | H64 | 13.2° | 177.6° |
| C26 | C27 | C28 | H63 | 131.2° | 61.9° |
| C17 | N16 | C15 | H52 | 180.0° | 180.0° |
| N16 | C17 | O19 | C20 | 179.3° | 180.0° |
| C17 | N16 | C15 | H50 | 144.3° | 60.0° |
| C17 | N16 | C15 | H51 | 25.2° | 60.0° |
| O19 | C17 | N16 | C15 | 176.4° | 180.0° |
| C17 | O19 | C20 | C28 | 102.1° | 89.9° |
| C17 | O19 | C20 | C22 | 131.5° | 151.7° |
| O19 | C17 | N16 | H52 | 3.6° | 0.0° |
| C17 | O19 | C20 | H21 | 14.5° | 30.8° |
| N16 | C15 | C14 | H49 | 104.1° | 60.0° |
| N16 | C15 | C14 | H48 | 14.9° | 60.0° |
| N16 | C15 | H50 | H51 | 118.7° | 120.0° |
| C9 | N10 | C11 | C12 | 179.9° | 179.7° |
| N10 | C9 | C8 | H47 | 180.0° | 180.0° |
| C9 | N10 | C11 | C29 | 0.0° | 0.2° |
| N10 | C9 | C8 | C7 | 0.1° | 0.0° |
| N10 | C9 | C8 | H46 | 179.9° | 180.0° |
| N10 | C11 | C12 | C29 | 179.9° | 179.5° |
| C11 | N10 | C9 | C8 | 0.0° | 0.0° |
| N10 | C11 | C29 | C7 | 0.1° | 0.5° |
| C11 | N10 | C9 | H47 | 180.0° | 180.0° |
| N10 | C11 | C29 | H65 | 179.9° | 179.9° |
| C12 | C11 | C29 | C7 | 180.0° | 180.0° |
| C12 | C11 | C29 | H65 | 0.0° | 0.6° |
| C28 | C20 | O19 | C22 | 126.4° | 118.4° |
| C28 | C20 | O19 | H21 | 116.7° | 120.8° |
| C28 | C20 | C22 | H21 | 123.2° | 119.6° |
| C28 | C20 | C22 | C23 | 37.7° | 105.8° |
| C28 | C20 | C22 | H53 | 158.8° | 133.9° |
| C28 | C20 | C22 | H54 | 83.4° | 14.4° |
| C20 | C28 | C27 | H61 | 12.8° | 62.0° |
| C20 | C28 | C27 | H62 | 131.5° | 177.7° |
| C20 | C28 | H64 | H63 | 116.8° | 120.5° |
| O19 | C20 | C22 | H21 | 117.7° | 120.8° |
| O19 | C20 | C22 | C23 | 81.4° | 134.5° |
| O19 | C20 | C22 | H53 | 39.7° | 14.2° |
| O19 | C20 | C22 | H54 | 157.5° | 105.2° |
| O19 | C20 | C28 | H64 | 45.7° | 56.9° |
| O19 | C20 | C28 | H63 | 72.2° | 63.7° |
| C20 | C22 | C23 | H53 | 121.1° | 120.3° |
| C20 | C22 | C23 | H54 | 121.1° | 120.2° |
| C20 | C22 | C23 | C24 | 97.9° | 73.8° |
| C20 | C22 | H53 | H54 | 116.5° | 119.4° |
| C20 | C22 | C23 | H56 | 23.1° | 164.1° |
| C20 | C22 | C23 | H55 | 141.1° | 48.2° |
| C22 | C20 | C28 | H64 | 73.8° | 62.7° |
| C22 | C20 | C28 | H63 | 168.3° | 176.7° |
| C9 | C8 | C7 | H46 | 180.0° | 180.0° |
| C9 | C8 | C7 | C29 | 0.0° | 0.3° |
| C9 | C8 | C7 | N6 | 180.0° | 180.0° |
| C11 | C29 | C7 | C8 | 0.0° | 0.6° |
| C11 | C29 | C7 | H65 | 180.0° | 179.4° |
| C11 | C29 | C7 | N6 | 180.0° | 179.7° |
| C26 | C25 | C24 | H59 | 180.0° | 180.0° |
| C26 | C25 | C24 | C23 | 63.3° | 84.5° |
| C26 | C25 | C24 | H58 | 57.4° | 36.4° |
| C26 | C25 | C24 | H57 | 175.9° | 154.6° |
| C25 | C26 | C27 | H61 | 47.9° | 14.9° |
| C25 | C26 | C27 | H62 | 166.6° | 135.3° |
| C22 | C23 | C24 | C25 | 95.7° | 79.7° |
| C22 | C23 | C24 | H56 | 121.0° | 122.0° |
| C22 | C23 | C24 | H55 | 121.0° | 122.0° |
| C23 | C22 | H53 | H54 | 116.5° | 119.5° |
| C22 | C23 | H56 | H55 | 116.8° | 116.1° |
| C22 | C23 | C24 | H58 | 25.0° | 41.2° |
| C22 | C23 | C24 | H57 | 143.5° | 159.5° |
| C23 | C22 | C20 | H21 | 160.9° | 13.7° |
| C8 | C7 | C29 | N6 | 180.0° | 179.7° |
| C8 | C7 | N6 | C5 | 20.3° | 145.0° |
| C8 | C7 | N6 | H45 | 159.7° | 35.0° |
| C7 | C8 | C9 | H47 | 179.9° | 180.0° |
| C8 | C7 | C29 | H65 | 179.9° | 179.9° |
| C29 | C7 | N6 | C5 | 159.7° | 35.3° |
| C29 | C7 | C8 | H46 | 179.9° | 179.7° |
| C29 | C7 | N6 | H45 | 20.3° | 144.7° |
| C7 | N6 | C5 | H45 | 180.0° | 180.0° |
| C7 | N6 | C5 | N30 | 8.1° | 175.5° |
| C7 | N6 | C5 | N4 | 172.0° | 4.2° |
| N6 | C7 | C8 | H46 | 0.1° | 0.0° |
| N6 | C7 | C29 | H65 | 0.1° | 0.3° |
| C25 | C24 | C23 | H58 | 120.8° | 120.9° |
| C25 | C24 | C23 | H57 | 120.8° | 120.8° |
| C25 | C24 | C23 | H56 | 25.3° | 158.2° |
| C25 | C24 | C23 | H55 | 143.2° | 42.3° |
| C25 | C24 | H58 | H57 | 117.6° | 118.1° |
| C24 | C25 | C26 | H60 | 174.1° | 179.7° |
| N6 | C5 | N30 | N4 | 179.9° | 179.7° |
| N6 | C5 | N30 | C31 | 180.0° | 180.0° |
| N6 | C5 | N4 | C3 | 180.0° | 179.7° |
| C24 | C23 | C22 | H53 | 141.0° | 165.9° |
| C24 | C23 | C22 | H54 | 23.2° | 46.4° |
| C24 | C23 | H56 | H55 | 116.7° | 116.1° |
| C23 | C24 | H58 | H57 | 117.6° | 118.4° |
| C23 | C24 | C25 | H59 | 116.7° | 95.4° |
| C38 | N39 | C40 | H71 | 180.0° | 180.0° |
| C38 | N39 | C40 | C42 | 170.4° | 174.5° |
| N39 | C38 | C37 | C33 | 180.0° | 179.9° |
| N39 | C38 | C37 | C36 | 179.9° | 180.0° |
| C38 | N39 | C40 | O41 | 11.0° | 5.5° |
| N39 | C38 | C33 | N32 | 0.1° | 0.1° |
| N39 | C38 | C33 | C34 | 180.0° | 180.0° |
| N39 | C38 | C37 | H70 | 0.1° | 0.0° |
| N39 | C40 | C42 | C43 | 126.0° | 180.0° |
| N39 | C40 | C42 | O41 | 178.7° | 180.0° |
| C40 | N39 | C38 | C37 | 126.7° | 34.2° |
| C40 | N39 | C38 | C33 | 53.3° | 145.7° |
| N39 | C40 | C42 | H72 | 5.8° | 60.0° |
| N39 | C40 | C42 | H75 | 113.8° | 60.0° |
| C43 | C42 | C40 | H72 | 120.2° | 120.1° |
| C43 | C42 | C40 | H75 | 120.2° | 120.0° |
| C43 | C42 | C40 | O41 | 52.6° | 0.0° |
| C43 | C42 | H72 | H75 | 119.4° | 119.9° |
| C42 | C43 | H74 | H73 | 120.0° | 120.0° |
| C42 | C43 | H74 | H1 | 120.0° | 120.0° |
| C42 | C43 | H73 | H1 | 120.0° | 120.0° |
| C40 | C42 | H72 | H75 | 119.4° | 120.0° |
| C40 | C42 | C43 | H74 | 180.0° | 60.0° |
| C40 | C42 | C43 | H73 | 60.0° | 180.0° |
| C40 | C42 | C43 | H1 | 60.0° | 60.0° |
| C42 | C40 | N39 | H71 | 9.7° | 5.5° |
| C38 | C37 | C36 | H70 | 180.0° | 180.0° |
| C38 | C37 | C36 | C35 | 0.0° | 0.0° |
| C37 | C38 | C33 | N32 | 180.0° | 180.0° |
| C37 | C38 | C33 | C34 | 0.0° | 0.1° |
| C38 | C37 | C36 | H69 | 180.0° | 180.0° |
| C37 | C38 | N39 | H71 | 53.3° | 145.8° |
| C36 | C37 | C38 | C33 | 0.0° | 0.1° |
| C37 | C36 | C35 | H69 | 180.0° | 180.0° |
| C37 | C36 | C35 | C34 | 0.0° | 0.0° |
| C37 | C36 | C35 | H68 | 180.0° | 179.7° |
| N30 | C5 | N4 | C3 | 0.1° | 0.0° |
| C5 | N30 | C31 | N32 | 180.0° | 179.7° |
| C5 | N30 | C31 | C2 | 0.0° | 0.6° |
| N30 | C5 | N6 | H45 | 171.9° | 4.5° |
| N4 | C5 | N30 | C31 | 0.1° | 0.3° |
| C5 | N4 | C3 | C2 | 0.0° | 0.0° |
| C5 | N4 | C3 | H44 | 180.0° | 179.9° |
| N4 | C5 | N6 | H45 | 8.0° | 175.8° |
| C38 | C33 | N32 | C34 | 180.0° | 179.9° |
| C38 | C33 | C34 | C35 | 0.0° | 0.1° |
| C38 | C33 | N32 | C31 | 123.1° | 155.5° |
| C38 | C33 | N32 | H66 | 56.9° | 24.6° |
| C33 | C38 | C37 | H70 | 180.0° | 179.9° |
| C33 | C38 | N39 | H71 | 126.7° | 34.3° |
| C38 | C33 | C34 | H67 | 180.0° | 179.7° |
| C36 | C35 | C34 | C33 | 0.0° | 0.1° |
| C36 | C35 | C34 | H68 | 180.0° | 179.7° |
| C35 | C36 | C37 | H70 | 180.0° | 180.0° |
| C36 | C35 | C34 | H67 | 180.0° | 179.7° |
| N30 | C31 | N32 | C33 | 3.6° | 6.6° |
| N30 | C31 | N32 | C2 | 180.0° | 179.6° |
| N30 | C31 | C2 | C3 | 0.0° | 0.6° |
| N30 | C31 | C2 | CL1 | 180.0° | 179.7° |
| N30 | C31 | N32 | H66 | 176.4° | 173.5° |
| O41 | C40 | C42 | H72 | 172.8° | 120.0° |
| O41 | C40 | C42 | H75 | 67.5° | 120.0° |
| O41 | C40 | N39 | H71 | 169.0° | 174.5° |
| N4 | C3 | C2 | C31 | 0.1° | 0.3° |
| N4 | C3 | C2 | H44 | 180.0° | 180.0° |
| N4 | C3 | C2 | CL1 | 180.0° | 180.0° |
| N32 | C33 | C34 | C35 | 180.0° | 180.0° |
| C33 | N32 | C31 | H66 | 180.0° | 179.9° |
| C33 | N32 | C31 | C2 | 176.4° | 173.8° |
| N32 | C33 | C34 | H67 | 0.0° | 0.4° |
| C33 | C34 | C35 | H67 | 180.0° | 179.6° |
| C34 | C33 | N32 | C31 | 56.9° | 24.4° |
| C34 | C33 | N32 | H66 | 123.1° | 155.5° |
| C33 | C34 | C35 | H68 | 180.0° | 179.6° |
| C34 | C35 | C36 | H69 | 180.0° | 180.0° |
| N32 | C31 | C2 | C3 | 180.0° | 179.8° |
| N32 | C31 | C2 | CL1 | 0.0° | 0.0° |
| C31 | C2 | C3 | CL1 | 179.9° | 179.7° |
| C31 | C2 | C3 | H44 | 179.9° | 179.8° |
| C2 | C31 | N32 | H66 | 3.6° | 6.1° |
| CL1 | C2 | C3 | H44 | 0.0° | 0.0° |
| H46 | C8 | C9 | H47 | 0.1° | 0.0° |
| H49 | C14 | C15 | H50 | 135.4° | NaN° |
| H49 | C14 | C15 | H51 | 16.3° | 60.0° |
| H48 | C14 | C15 | H50 | 105.5° | 60.0° |
| H48 | C14 | C15 | H51 | 135.3° | 180.0° |
| H50 | C15 | N16 | H52 | 35.7° | 120.0° |
| H51 | C15 | N16 | H52 | 154.8° | 120.0° |
| H53 | C22 | C23 | H56 | 98.0° | 43.9° |
| H53 | C22 | C23 | H55 | 20.0° | 72.1° |
| H53 | C22 | C20 | H21 | 78.0° | 106.6° |
| H54 | C22 | C23 | H56 | 144.2° | 75.6° |
| H54 | C22 | C23 | H55 | 97.8° | 168.4° |
| H54 | C22 | C20 | H21 | 39.8° | 134.0° |
| H56 | C23 | C24 | H58 | 146.1° | 80.8° |
| H56 | C23 | C24 | H57 | 95.5° | 37.5° |
| H55 | C23 | C24 | H58 | 96.0° | 163.2° |
| H55 | C23 | C24 | H57 | 22.4° | 78.5° |
| H58 | C24 | C25 | H59 | 122.6° | 143.6° |
| H57 | C24 | C25 | H59 | 4.1° | 25.4° |
| H59 | C25 | C26 | H60 | 5.9° | 0.4° |
| H60 | C26 | C27 | H61 | 132.1° | 164.9° |
| H60 | C26 | C27 | H62 | 13.4° | 44.6° |
| H61 | C27 | C28 | H64 | 133.9° | 57.7° |
| H61 | C27 | C28 | H63 | 108.2° | 178.2° |
| H62 | C27 | C28 | H64 | 107.4° | 62.6° |
| H62 | C27 | C28 | H63 | 10.5° | 58.0° |
| H64 | C28 | C20 | H21 | 163.1° | 177.7° |
| H63 | C28 | C20 | H21 | 45.1° | 57.1° |
| H68 | C35 | C36 | H69 | 0.0° | 0.3° |
| H68 | C35 | C34 | H67 | 0.0° | 0.0° |
| H69 | C36 | C37 | H70 | 0.1° | 0.0° |
| H72 | C42 | C43 | H74 | 59.8° | 60.1° |
| H72 | C42 | C43 | H73 | 60.2° | 60.0° |
| H72 | C42 | C43 | H1 | 179.8° | 179.9° |
| H75 | C42 | C43 | H74 | 59.8° | 180.0° |
| H75 | C42 | C43 | H73 | 179.8° | 60.0° |
| H75 | C42 | C43 | H1 | 60.2° | 60.0° |
| H74 | C43 | H73 | H1 | 119.9° | 120.0° |
