82J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C40 | C38 | sing | 1.53Å | 1.52Å | |
| O41 | S36 | doub | 1.42Å | 1.44Å | |
| C38 | S36 | sing | 1.81Å | 1.85Å | |
| C38 | C39 | sing | 1.53Å | 1.52Å | |
| C20 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| S36 | C19 | sing | 1.76Å | 1.80Å | |
| S36 | O37 | doub | 1.42Å | 1.44Å | |
| C21 | C22 | sing | 1.39Å | 1.39Å | Aromatic |
| C19 | C18 | doub | 1.39Å | 1.41Å | Aromatic |
| C22 | N24 | sing | 1.40Å | 1.42Å | |
| C22 | C23 | doub | 1.39Å | 1.39Å | Aromatic |
| C18 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | C17 | sing | 1.51Å | 1.51Å | |
| N24 | C26 | sing | 1.35Å | 1.36Å | |
| C30 | C34 | sing | 1.53Å | 1.47Å | |
| C30 | C13 | sing | 1.51Å | 1.51Å | |
| C17 | N16 | sing | 1.48Å | 1.48Å | |
| O15 | C9 | doub | 1.22Å | 1.22Å | |
| C26 | O27 | sing | 1.35Å | 1.35Å | |
| C26 | O28 | doub | 1.21Å | 1.21Å | |
| O27 | C29 | sing | 1.44Å | 1.46Å | |
| C13 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.41Å | Aromatic |
| C9 | N16 | sing | 1.37Å | 1.35Å | |
| C9 | C8 | sing | 1.51Å | 1.54Å | |
| C14 | C42 | sing | 1.38Å | 1.39Å | Aromatic |
| N16 | C35 | sing | 1.47Å | 1.46Å | |
| C29 | C25 | sing | 1.53Å | 1.53Å | |
| C25 | C12 | sing | 1.50Å | 1.52Å | |
| C12 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| N7 | C8 | sing | 1.47Å | 1.46Å | |
| N7 | C4 | sing | 1.40Å | 1.40Å | |
| C8 | C42 | sing | 1.51Å | 1.52Å | |
| C42 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.40Å | 1.39Å | Aromatic |
| C2 | C31 | sing | 1.48Å | 1.51Å | |
| C31 | O33 | doub | 1.22Å | 1.24Å | |
| C31 | N32 | sing | 1.35Å | 1.35Å | |
| C17 | H53 | sing | 1.09Å | 1.10Å | |
| C17 | H52 | sing | 1.09Å | 1.10Å | |
| C20 | H54 | sing | 1.08Å | 1.08Å | |
| C21 | H55 | sing | 1.08Å | 1.08Å | |
| C23 | H56 | sing | 1.08Å | 1.08Å | |
| C11 | H50 | sing | 1.08Å | 1.08Å | |
| C34 | H66 | sing | 1.09Å | 1.10Å | |
| C34 | H67 | sing | 1.09Å | 1.10Å | |
| C34 | H68 | sing | 1.09Å | 1.10Å | |
| C1 | H43 | sing | 1.08Å | 1.08Å | |
| C3 | H44 | sing | 1.08Å | 1.08Å | |
| C5 | H45 | sing | 1.08Å | 1.08Å | |
| C6 | H46 | sing | 1.08Å | 1.08Å | |
| N7 | H47 | sing | 0.97Å | 1.00Å | |
| C8 | H48 | sing | 1.09Å | 1.10Å | |
| C10 | H49 | sing | 1.08Å | 1.08Å | |
| C14 | H51 | sing | 1.08Å | 1.08Å | |
| N24 | H57 | sing | 0.98Å | 1.00Å | |
| C25 | H58 | sing | 1.09Å | 1.10Å | |
| C25 | H59 | sing | 1.09Å | 1.10Å | |
| C29 | H61 | sing | 1.09Å | 1.10Å | |
| C29 | H60 | sing | 1.09Å | 1.10Å | |
| C30 | H63 | sing | 1.09Å | 1.10Å | |
| C30 | H62 | sing | 1.09Å | 1.10Å | |
| N32 | H64 | sing | 0.97Å | 1.00Å | |
| N32 | H65 | sing | 0.97Å | 1.00Å | |
| C35 | H70 | sing | 1.09Å | 1.10Å | |
| C35 | H69 | sing | 1.09Å | 1.10Å | |
| C35 | H71 | sing | 1.09Å | 1.10Å | |
| C38 | H72 | sing | 1.09Å | 1.10Å | |
| C39 | H73 | sing | 1.09Å | 1.10Å | |
| C39 | H75 | sing | 1.09Å | 1.10Å | |
| C39 | H74 | sing | 1.09Å | 1.10Å | |
| C40 | H77 | sing | 1.09Å | 1.10Å | |
| C40 | H78 | sing | 1.09Å | 1.10Å | |
| C40 | H76 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C40 | C38 | S36 | 109.0° | 109.5° |
| C40 | C38 | C39 | 112.4° | 109.5° |
| C40 | C38 | H72 | 107.8° | 109.4° |
| C38 | C40 | H77 | 109.5° | 109.5° |
| C38 | C40 | H78 | 109.5° | 109.5° |
| C38 | C40 | H76 | 109.5° | 109.5° |
| O41 | S36 | C38 | 107.5° | 110.6° |
| O41 | S36 | C19 | 107.5° | 104.3° |
| O41 | S36 | O37 | 118.3° | 121.0° |
| S36 | C38 | C39 | 114.9° | 109.5° |
| C38 | S36 | C19 | 105.6° | 104.5° |
| C38 | S36 | O37 | 107.9° | 110.5° |
| S36 | C38 | H72 | 104.5° | 109.5° |
| C39 | C38 | H72 | 107.8° | 109.5° |
| C38 | C39 | H73 | 109.5° | 109.4° |
| C38 | C39 | H75 | 109.5° | 109.4° |
| C38 | C39 | H74 | 109.5° | 109.5° |
| C21 | C20 | C19 | 120.5° | 120.0° |
| C20 | C21 | C22 | 120.2° | 120.3° |
| C21 | C20 | H54 | 119.7° | 120.0° |
| C20 | C21 | H55 | 119.9° | 120.0° |
| C20 | C19 | S36 | 114.9° | 119.8° |
| C20 | C19 | C18 | 120.7° | 120.2° |
| C19 | C20 | H54 | 119.7° | 119.9° |
| C19 | S36 | O37 | 109.4° | 104.3° |
| S36 | C19 | C18 | 124.4° | 120.0° |
| C21 | C22 | N24 | 119.6° | 117.6° |
| C21 | C22 | C23 | 119.0° | 119.3° |
| C22 | C21 | H55 | 119.9° | 119.7° |
| C19 | C18 | C23 | 117.3° | 119.8° |
| C19 | C18 | C17 | 124.2° | 118.6° |
| N24 | C22 | C23 | 121.4° | 123.0° |
| C22 | N24 | C26 | 127.4° | 121.7° |
| C22 | N24 | H57 | 116.3° | 119.2° |
| C22 | C23 | C18 | 122.3° | 120.3° |
| C22 | C23 | H56 | 118.9° | 119.8° |
| C23 | C18 | C17 | 118.5° | 121.6° |
| C18 | C23 | H56 | 118.8° | 119.9° |
| C18 | C17 | N16 | 113.5° | 110.1° |
| C18 | C17 | H53 | 108.5° | 109.6° |
| C18 | C17 | H52 | 108.5° | 109.5° |
| N24 | C26 | O27 | 109.5° | 117.2° |
| N24 | C26 | O28 | 126.3° | 121.7° |
| C26 | N24 | H57 | 116.3° | 119.2° |
| C34 | C30 | C13 | 111.8° | 109.5° |
| C30 | C34 | H66 | 109.5° | 109.4° |
| C30 | C34 | H67 | 109.5° | 109.5° |
| C30 | C34 | H68 | 109.4° | 109.4° |
| C34 | C30 | H63 | 108.9° | 109.4° |
| C34 | C30 | H62 | 108.9° | 109.5° |
| C30 | C13 | C14 | 117.3° | 118.8° |
| C30 | C13 | C12 | 123.6° | 121.2° |
| C13 | C30 | H63 | 108.9° | 109.5° |
| C13 | C30 | H62 | 108.9° | 109.5° |
| C17 | N16 | C9 | 116.9° | 114.3° |
| C17 | N16 | C35 | 116.6° | 121.8° |
| N16 | C17 | H53 | 108.4° | 109.8° |
| N16 | C17 | H52 | 108.5° | 108.9° |
| O15 | C9 | N16 | 120.7° | 120.8° |
| O15 | C9 | C8 | 118.7° | 120.1° |
| O27 | C26 | O28 | 124.0° | 121.1° |
| C26 | O27 | C29 | 115.9° | 120.0° |
| O27 | C29 | C25 | 109.5° | 111.2° |
| O27 | C29 | H61 | 109.5° | 109.0° |
| O27 | C29 | H60 | 109.5° | 109.4° |
| C14 | C13 | C12 | 119.1° | 120.0° |
| C13 | C14 | C42 | 121.8° | 120.1° |
| C13 | C14 | H51 | 119.1° | 119.7° |
| C13 | C12 | C25 | 123.1° | 121.5° |
| C13 | C12 | C11 | 118.7° | 119.8° |
| N16 | C9 | C8 | 120.6° | 119.2° |
| C9 | N16 | C35 | 126.5° | 123.9° |
| C9 | C8 | N7 | 108.1° | 109.3° |
| C9 | C8 | C42 | 108.7° | 107.5° |
| C9 | C8 | H48 | 108.7° | 111.1° |
| C14 | C42 | C8 | 119.7° | 120.6° |
| C14 | C42 | C10 | 118.5° | 120.0° |
| C42 | C14 | H51 | 119.1° | 120.2° |
| N16 | C35 | H70 | 109.5° | 109.4° |
| N16 | C35 | H69 | 109.5° | 109.5° |
| N16 | C35 | H71 | 109.5° | 109.5° |
| C29 | C25 | C12 | 114.3° | 109.5° |
| C29 | C25 | H58 | 108.3° | 108.9° |
| C29 | C25 | H59 | 108.2° | 110.2° |
| C25 | C29 | H61 | 109.5° | 108.9° |
| C25 | C29 | H60 | 109.4° | 109.8° |
| C25 | C12 | C11 | 118.2° | 118.6° |
| C12 | C25 | H58 | 108.2° | 108.8° |
| C12 | C25 | H59 | 108.3° | 110.7° |
| C12 | C11 | C10 | 121.1° | 120.2° |
| C12 | C11 | H50 | 119.5° | 119.6° |
| C8 | N7 | C4 | 126.4° | 120.0° |
| N7 | C8 | C42 | 112.3° | 109.3° |
| C8 | N7 | H47 | 105.1° | 120.0° |
| N7 | C8 | H48 | 109.9° | 109.2° |
| N7 | C4 | C5 | 118.2° | 120.0° |
| N7 | C4 | C3 | 122.2° | 120.0° |
| C4 | N7 | H47 | 105.1° | 120.0° |
| C8 | C42 | C10 | 121.6° | 119.4° |
| C42 | C8 | H48 | 109.0° | 110.3° |
| C42 | C10 | C11 | 120.9° | 119.9° |
| C42 | C10 | H49 | 119.6° | 120.0° |
| C4 | C5 | C6 | 119.9° | 120.2° |
| C5 | C4 | C3 | 119.6° | 120.0° |
| C4 | C5 | H45 | 120.1° | 119.9° |
| C5 | C6 | C1 | 120.6° | 120.3° |
| C6 | C5 | H45 | 120.1° | 119.9° |
| C5 | C6 | H46 | 119.7° | 119.9° |
| C4 | C3 | C2 | 120.4° | 119.7° |
| C4 | C3 | H44 | 119.8° | 120.1° |
| C10 | C11 | H50 | 119.5° | 120.2° |
| C11 | C10 | H49 | 119.6° | 120.0° |
| C6 | C1 | C2 | 120.3° | 120.0° |
| C6 | C1 | H43 | 119.8° | 120.0° |
| C1 | C6 | H46 | 119.7° | 119.9° |
| C3 | C2 | C1 | 119.2° | 119.8° |
| C3 | C2 | C31 | 118.1° | 120.1° |
| C2 | C3 | H44 | 119.8° | 120.1° |
| C1 | C2 | C31 | 122.8° | 120.1° |
| C2 | C1 | H43 | 119.8° | 119.9° |
| C2 | C31 | O33 | 119.2° | 120.0° |
| C2 | C31 | N32 | 118.4° | 120.0° |
| O33 | C31 | N32 | 122.3° | 120.0° |
| C31 | N32 | H64 | 120.0° | 120.0° |
| C31 | N32 | H65 | 120.0° | 120.0° |
| H53 | C17 | H52 | 109.4° | 109.0° |
| H66 | C34 | H67 | 109.5° | 109.5° |
| H66 | C34 | H68 | 109.5° | 109.5° |
| H67 | C34 | H68 | 109.5° | 109.5° |
| H58 | C25 | H59 | 109.5° | 108.5° |
| H61 | C29 | H60 | 109.4° | 108.6° |
| H63 | C30 | H62 | 109.5° | 109.4° |
| H64 | N32 | H65 | 120.0° | 120.0° |
| H70 | C35 | H69 | 109.4° | 109.5° |
| H70 | C35 | H71 | 109.5° | 109.5° |
| H69 | C35 | H71 | 109.4° | 109.5° |
| H73 | C39 | H75 | 109.4° | 109.5° |
| H73 | C39 | H74 | 109.5° | 109.5° |
| H75 | C39 | H74 | 109.5° | 109.5° |
| H77 | C40 | H78 | 109.5° | 109.5° |
| H77 | C40 | H76 | 109.5° | 109.5° |
| H78 | C40 | H76 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C40 | C38 | S36 | O41 | 47.4° | 166.4° |
| C40 | C38 | S36 | C39 | 127.1° | 120.0° |
| C40 | C38 | S36 | H72 | 115.1° | 120.0° |
| C40 | C38 | C39 | H72 | 118.7° | 120.0° |
| C40 | C38 | S36 | C19 | 162.0° | 54.8° |
| C40 | C38 | S36 | O37 | 81.2° | 56.8° |
| C40 | C38 | C39 | H73 | 180.0° | 60.0° |
| C40 | C38 | C39 | H75 | 60.0° | 60.0° |
| C40 | C38 | C39 | H74 | 60.0° | 180.0° |
| C38 | C40 | H77 | H78 | 120.0° | 120.0° |
| C38 | C40 | H77 | H76 | 120.0° | 120.0° |
| C38 | C40 | H78 | H76 | 120.0° | 120.0° |
| O41 | S36 | C38 | C19 | 114.6° | 111.6° |
| O41 | S36 | C38 | O37 | 128.6° | 136.7° |
| O41 | S36 | C38 | C39 | 174.4° | 73.5° |
| O41 | S36 | C19 | C20 | 31.0° | 133.4° |
| O41 | S36 | C19 | O37 | 129.6° | 127.8° |
| O41 | S36 | C19 | C18 | 148.6° | 46.6° |
| O41 | S36 | C38 | H72 | 67.7° | 46.5° |
| S36 | C38 | C39 | H72 | 116.0° | 120.0° |
| C38 | S36 | C19 | C20 | 83.5° | 110.5° |
| C38 | S36 | C19 | O37 | 115.8° | 116.1° |
| C38 | S36 | C19 | C18 | 96.8° | 69.5° |
| S36 | C38 | C39 | H73 | 54.7° | 60.0° |
| S36 | C38 | C39 | H75 | 174.7° | 180.0° |
| S36 | C38 | C39 | H74 | 65.3° | 60.0° |
| S36 | C38 | C40 | H77 | 180.0° | 180.0° |
| S36 | C38 | C40 | H78 | 60.0° | 60.0° |
| S36 | C38 | C40 | H76 | 60.0° | 60.0° |
| C39 | C38 | S36 | C19 | 71.0° | 174.8° |
| C39 | C38 | S36 | O37 | 45.9° | 63.2° |
| C38 | C39 | H73 | H75 | 120.0° | 120.0° |
| C38 | C39 | H73 | H74 | 120.0° | 120.0° |
| C38 | C39 | H75 | H74 | 120.0° | 120.0° |
| C39 | C38 | C40 | H77 | 51.5° | 60.0° |
| C39 | C38 | C40 | H78 | 171.6° | 60.0° |
| C39 | C38 | C40 | H76 | 68.5° | 180.0° |
| C21 | C20 | C19 | H54 | 180.0° | 179.9° |
| C21 | C20 | C19 | S36 | 179.6° | 179.9° |
| C20 | C21 | C22 | H55 | 180.0° | 179.8° |
| C21 | C20 | C19 | C18 | 0.0° | 0.1° |
| C20 | C21 | C22 | N24 | 179.6° | 179.8° |
| C20 | C21 | C22 | C23 | 0.8° | 1.3° |
| C20 | C19 | S36 | C18 | 179.6° | 180.0° |
| C20 | C19 | S36 | O37 | 160.6° | 5.6° |
| C19 | C20 | C21 | C22 | 0.3° | 0.9° |
| C20 | C19 | C18 | C23 | 0.1° | 0.3° |
| C20 | C19 | C18 | C17 | 179.8° | 179.3° |
| C19 | C20 | C21 | H55 | 179.7° | 179.4° |
| S36 | C19 | C18 | C23 | 179.7° | 179.7° |
| S36 | C19 | C18 | C17 | 0.2° | 0.7° |
| S36 | C19 | C20 | H54 | 0.4° | 0.1° |
| C19 | S36 | C38 | H72 | 46.9° | 65.2° |
| O37 | S36 | C19 | C18 | 19.0° | 174.4° |
| O37 | S36 | C38 | H72 | 163.8° | 176.8° |
| C21 | C22 | N24 | C23 | 179.5° | 178.4° |
| C21 | C22 | C23 | C18 | 1.0° | 0.9° |
| C21 | C22 | N24 | C26 | 157.0° | 156.0° |
| C22 | C21 | C20 | H54 | 179.7° | 179.1° |
| C21 | C22 | C23 | H56 | 179.0° | 178.3° |
| C21 | C22 | N24 | H57 | 23.0° | 23.8° |
| C19 | C18 | C23 | C22 | 0.6° | 0.1° |
| C19 | C18 | C23 | C17 | 179.9° | 179.6° |
| C19 | C18 | C17 | N16 | 155.6° | 160.6° |
| C19 | C18 | C17 | H53 | 35.0° | 78.5° |
| C19 | C18 | C17 | H52 | 83.7° | 41.0° |
| C18 | C19 | C20 | H54 | 179.9° | 179.9° |
| C19 | C18 | C23 | H56 | 179.4° | 179.1° |
| N24 | C22 | C23 | C18 | 179.4° | 179.3° |
| C22 | N24 | C26 | H57 | 180.0° | 179.8° |
| C22 | N24 | C26 | O27 | 170.8° | 169.1° |
| C22 | N24 | C26 | O28 | 5.0° | 12.2° |
| N24 | C22 | C21 | H55 | 0.4° | 0.4° |
| N24 | C22 | C23 | H56 | 0.5° | 0.1° |
| C22 | C23 | C18 | H56 | 180.0° | 179.2° |
| C22 | C23 | C18 | C17 | 179.3° | 179.7° |
| C23 | C22 | N24 | C26 | 23.4° | 25.6° |
| C23 | C22 | C21 | H55 | 179.2° | 178.9° |
| C23 | C22 | N24 | H57 | 156.5° | 154.6° |
| C23 | C18 | C17 | N16 | 24.5° | 19.8° |
| C23 | C18 | C17 | H53 | 145.1° | 101.0° |
| C23 | C18 | C17 | H52 | 96.1° | 139.4° |
| C18 | C17 | N16 | H53 | 120.6° | 120.7° |
| C18 | C17 | N16 | H52 | 120.6° | 120.0° |
| C18 | C17 | N16 | C9 | 72.0° | 105.7° |
| C18 | C17 | N16 | C35 | 108.9° | 75.3° |
| C18 | C17 | H53 | H52 | 118.2° | 119.8° |
| C17 | C18 | C23 | H56 | 0.7° | 0.5° |
| N24 | C26 | O27 | O28 | 175.9° | 178.7° |
| N24 | C26 | O27 | C29 | 160.1° | 169.6° |
| C34 | C30 | C13 | H63 | 120.3° | 120.0° |
| C34 | C30 | C13 | H62 | 120.4° | 120.0° |
| C34 | C30 | C13 | C14 | 87.5° | 95.0° |
| C34 | C30 | C13 | C12 | 91.4° | 84.6° |
| C30 | C34 | H66 | H67 | 120.0° | 120.0° |
| C30 | C34 | H66 | H68 | 120.0° | 120.0° |
| C30 | C34 | H67 | H68 | 119.9° | 120.0° |
| C34 | C30 | H63 | H62 | 118.9° | 120.0° |
| C30 | C13 | C14 | C12 | 179.0° | 179.6° |
| C30 | C13 | C14 | C42 | 179.6° | 179.2° |
| C30 | C13 | C12 | C25 | 4.3° | 4.8° |
| C30 | C13 | C12 | C11 | 177.9° | 177.0° |
| C13 | C30 | C34 | H66 | 180.0° | 60.0° |
| C13 | C30 | C34 | H67 | 60.0° | 60.0° |
| C13 | C30 | C34 | H68 | 60.0° | 180.0° |
| C30 | C13 | C14 | H51 | 0.4° | 0.9° |
| C13 | C30 | H63 | H62 | 118.9° | 120.0° |
| C17 | N16 | C9 | O15 | 4.6° | 4.7° |
| C17 | N16 | C9 | C35 | 178.9° | 179.0° |
| C17 | N16 | C9 | C8 | 172.6° | 175.3° |
| N16 | C17 | H53 | H52 | 118.2° | 119.2° |
| C17 | N16 | C35 | H70 | 180.0° | 90.0° |
| C17 | N16 | C35 | H69 | 60.0° | 150.0° |
| C17 | N16 | C35 | H71 | 60.0° | 30.0° |
| O15 | C9 | N16 | C8 | 177.2° | 180.0° |
| O15 | C9 | N16 | C35 | 174.3° | 174.3° |
| O15 | C9 | C8 | N7 | 23.9° | 18.4° |
| O15 | C9 | C8 | C42 | 98.3° | 100.2° |
| O15 | C9 | C8 | H48 | 143.1° | 139.0° |
| C26 | O27 | C29 | C25 | 89.7° | 89.9° |
| O27 | C26 | N24 | H57 | 9.2° | 11.0° |
| C26 | O27 | C29 | H61 | 30.4° | 150.0° |
| C26 | O27 | C29 | H60 | 150.3° | 31.5° |
| O28 | C26 | O27 | C29 | 15.8° | 9.1° |
| O28 | C26 | N24 | H57 | 175.0° | 167.7° |
| O27 | C29 | C25 | H61 | 120.0° | 120.1° |
| O27 | C29 | C25 | H60 | 120.0° | 121.1° |
| O27 | C29 | C25 | C12 | 61.7° | 64.0° |
| O27 | C29 | C25 | H58 | 177.6° | 55.0° |
| O27 | C29 | C25 | H59 | 59.0° | 173.9° |
| O27 | C29 | H61 | H60 | 120.0° | 119.1° |
| C13 | C14 | C42 | H51 | 180.0° | 179.9° |
| C14 | C13 | C12 | C25 | 176.7° | 175.6° |
| C14 | C13 | C12 | C11 | 1.0° | 2.6° |
| C13 | C14 | C42 | C8 | 172.3° | 178.3° |
| C13 | C14 | C42 | C10 | 2.2° | 2.0° |
| C14 | C13 | C30 | H63 | 32.8° | 25.0° |
| C14 | C13 | C30 | H62 | 152.1° | 145.0° |
| C12 | C13 | C14 | C42 | 0.6° | 0.4° |
| C13 | C12 | C25 | C29 | 94.8° | 79.7° |
| C13 | C12 | C25 | C11 | 177.8° | 178.2° |
| C13 | C12 | C11 | C10 | 1.1° | 2.3° |
| C13 | C12 | C11 | H50 | 178.9° | 177.5° |
| C12 | C13 | C14 | H51 | 179.4° | 179.5° |
| C13 | C12 | C25 | H58 | 144.5° | 161.2° |
| C13 | C12 | C25 | H59 | 25.9° | 42.0° |
| C12 | C13 | C30 | H63 | 148.2° | 155.4° |
| C12 | C13 | C30 | H62 | 28.9° | 35.4° |
| N16 | C9 | C8 | N7 | 158.9° | 161.6° |
| N16 | C9 | C8 | C42 | 78.9° | 79.8° |
| C9 | N16 | C17 | H53 | 48.6° | 15.1° |
| C9 | N16 | C17 | H52 | 167.4° | 134.4° |
| N16 | C9 | C8 | H48 | 39.6° | 41.0° |
| C9 | N16 | C35 | H70 | 1.0° | 91.0° |
| C9 | N16 | C35 | H69 | 118.9° | 29.0° |
| C9 | N16 | C35 | H71 | 121.1° | 149.0° |
| C9 | C8 | C42 | C14 | 57.2° | 126.1° |
| C8 | C9 | N16 | C35 | 8.5° | 5.6° |
| C9 | C8 | N7 | C42 | 120.0° | 117.5° |
| C9 | C8 | N7 | H48 | 118.5° | 121.7° |
| C9 | C8 | N7 | C4 | 153.7° | 87.5° |
| C9 | C8 | C42 | H48 | 118.4° | 121.3° |
| C9 | C8 | C42 | C10 | 117.1° | 54.2° |
| C9 | C8 | N7 | H47 | 84.1° | 92.4° |
| C14 | C42 | C8 | N7 | 62.4° | 115.3° |
| C14 | C42 | C8 | C10 | 174.3° | 179.7° |
| C14 | C42 | C10 | C11 | 2.1° | 2.3° |
| C14 | C42 | C8 | H48 | 175.6° | 4.8° |
| C14 | C42 | C10 | H49 | 177.9° | 177.5° |
| C35 | N16 | C17 | H53 | 130.5° | 164.0° |
| C35 | N16 | C17 | H52 | 11.7° | 44.7° |
| N16 | C35 | H70 | H69 | 120.0° | 120.0° |
| N16 | C35 | H70 | H71 | 120.0° | 120.0° |
| N16 | C35 | H69 | H71 | 120.0° | 120.0° |
| C29 | C25 | C12 | H58 | 120.7° | 119.0° |
| C29 | C25 | C12 | H59 | 120.7° | 121.8° |
| C29 | C25 | C12 | C11 | 83.0° | 98.5° |
| C29 | C25 | H58 | H59 | 117.8° | 120.0° |
| C25 | C29 | H61 | H60 | 120.0° | 119.5° |
| C25 | C12 | C11 | C10 | 176.8° | 175.9° |
| C25 | C12 | C11 | H50 | 3.2° | 4.3° |
| C12 | C25 | H58 | H59 | 117.8° | 120.6° |
| C12 | C25 | C29 | H61 | 58.3° | 175.9° |
| C12 | C25 | C29 | H60 | 178.3° | 57.1° |
| C12 | C11 | C10 | C42 | 0.5° | 0.1° |
| C12 | C11 | C10 | H50 | 180.0° | 179.8° |
| C12 | C11 | C10 | H49 | 179.5° | 179.7° |
| C11 | C12 | C25 | H58 | 37.7° | 20.5° |
| C11 | C12 | C25 | H59 | 156.3° | 139.7° |
| C8 | N7 | C4 | H47 | 122.2° | 179.9° |
| N7 | C8 | C42 | H48 | 122.0° | 120.1° |
| N7 | C8 | C42 | C10 | 123.3° | 64.4° |
| C8 | N7 | C4 | C5 | 171.6° | 0.1° |
| C8 | N7 | C4 | C3 | 9.9° | 180.0° |
| C4 | N7 | C8 | C42 | 86.4° | 155.0° |
| N7 | C4 | C5 | C3 | 178.5° | 180.0° |
| N7 | C4 | C5 | C6 | 178.6° | 179.8° |
| N7 | C4 | C3 | C2 | 178.4° | 180.0° |
| N7 | C4 | C3 | H44 | 1.6° | 0.1° |
| N7 | C4 | C5 | H45 | 1.4° | 0.1° |
| C4 | N7 | C8 | H48 | 35.1° | 34.2° |
| C8 | C42 | C10 | C11 | 172.3° | 178.0° |
| C42 | C8 | N7 | H47 | 35.9° | 25.0° |
| C8 | C42 | C10 | H49 | 7.7° | 2.1° |
| C8 | C42 | C14 | H51 | 7.7° | 1.6° |
| C42 | C10 | C11 | H49 | 180.0° | 179.9° |
| C42 | C10 | C11 | H50 | 179.5° | 179.9° |
| C10 | C42 | C8 | H48 | 1.3° | 175.5° |
| C10 | C42 | C14 | H51 | 177.8° | 178.0° |
| C4 | C5 | C6 | H45 | 180.0° | 179.8° |
| C4 | C5 | C6 | C1 | 0.2° | 0.5° |
| C5 | C4 | C3 | C2 | 0.1° | 0.0° |
| C5 | C4 | C3 | H44 | 179.9° | 180.0° |
| C4 | C5 | C6 | H46 | 179.8° | 180.0° |
| C5 | C4 | N7 | H47 | 49.4° | 180.0° |
| C6 | C5 | C4 | C3 | 0.1° | 0.2° |
| C5 | C6 | C1 | H46 | 180.0° | 179.5° |
| C5 | C6 | C1 | C2 | 0.1° | 0.5° |
| C5 | C6 | C1 | H43 | 179.9° | 179.8° |
| C4 | C3 | C2 | H44 | 180.0° | 179.9° |
| C4 | C3 | C2 | C1 | 0.2° | 0.0° |
| C4 | C3 | C2 | C31 | 179.8° | 180.0° |
| C3 | C4 | C5 | H45 | 179.9° | 180.0° |
| C3 | C4 | N7 | H47 | 132.2° | 0.1° |
| C6 | C1 | C2 | C3 | 0.1° | 0.3° |
| C6 | C1 | C2 | H43 | 180.0° | 179.7° |
| C6 | C1 | C2 | C31 | 179.7° | 179.7° |
| C1 | C6 | C5 | H45 | 179.8° | 179.7° |
| C3 | C2 | C1 | C31 | 179.6° | 180.0° |
| C3 | C2 | C31 | O33 | 4.2° | 0.0° |
| C3 | C2 | C31 | N32 | 177.5° | 179.9° |
| C3 | C2 | C1 | H43 | 179.9° | 180.0° |
| C1 | C2 | C31 | O33 | 175.5° | 180.0° |
| C1 | C2 | C31 | N32 | 2.9° | 0.1° |
| C1 | C2 | C3 | H44 | 179.8° | 180.0° |
| C2 | C1 | C6 | H46 | 179.9° | 180.0° |
| C2 | C31 | O33 | N32 | 178.3° | 179.9° |
| C31 | C2 | C1 | H43 | 0.3° | 0.0° |
| C31 | C2 | C3 | H44 | 0.2° | 0.0° |
| C2 | C31 | N32 | H64 | 178.3° | 0.1° |
| C2 | C31 | N32 | H65 | 1.7° | 180.0° |
| O33 | C31 | N32 | H64 | 0.0° | 179.9° |
| O33 | C31 | N32 | H65 | 180.0° | 0.1° |
| C31 | N32 | H64 | H65 | 180.0° | 179.8° |
| H54 | C20 | C21 | H55 | 0.3° | 0.7° |
| H50 | C11 | C10 | H49 | 0.5° | 0.1° |
| H66 | C34 | H67 | H68 | 120.0° | 120.1° |
| H66 | C34 | C30 | H63 | 59.7° | 180.0° |
| H66 | C34 | C30 | H62 | 59.6° | 60.1° |
| H67 | C34 | C30 | H63 | 60.4° | 60.0° |
| H67 | C34 | C30 | H62 | 179.7° | 179.9° |
| H68 | C34 | C30 | H63 | 179.7° | 60.0° |
| H68 | C34 | C30 | H62 | 60.4° | 59.9° |
| H43 | C1 | C6 | H46 | 0.1° | 0.3° |
| H45 | C5 | C6 | H46 | 0.2° | 0.2° |
| H47 | N7 | C8 | H48 | 157.4° | 145.8° |
| H58 | C25 | C29 | H61 | 62.3° | 65.2° |
| H58 | C25 | C29 | H60 | 57.6° | 176.1° |
| H59 | C25 | C29 | H61 | 179.1° | 53.8° |
| H59 | C25 | C29 | H60 | 61.0° | 64.9° |
| H70 | C35 | H69 | H71 | 120.0° | 120.0° |
| H72 | C38 | C39 | H73 | 61.3° | 180.0° |
| H72 | C38 | C39 | H75 | 58.6° | 60.0° |
| H72 | C38 | C39 | H74 | 178.6° | 60.0° |
| H72 | C38 | C40 | H77 | 67.1° | 60.0° |
| H72 | C38 | C40 | H78 | 52.9° | 180.0° |
| H72 | C38 | C40 | H76 | 172.9° | 60.0° |
| H73 | C39 | H75 | H74 | 120.0° | 120.0° |
| H77 | C40 | H78 | H76 | 120.0° | 119.9° |
