3Z9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C42 | C38 | sing | 1.53Å | 1.52Å | |
| O39 | S37 | doub | 1.42Å | 1.44Å | |
| C38 | S37 | sing | 1.81Å | 1.82Å | |
| C38 | C41 | sing | 1.53Å | 1.52Å | |
| C35 | C34 | doub | 1.38Å | 1.38Å | Aromatic |
| C35 | C36 | sing | 1.38Å | 1.39Å | Aromatic |
| S37 | C36 | sing | 1.76Å | 1.79Å | |
| S37 | O40 | doub | 1.42Å | 1.44Å | |
| C34 | C33 | sing | 1.39Å | 1.39Å | Aromatic |
| C36 | C22 | doub | 1.38Å | 1.40Å | Aromatic |
| C33 | N43 | sing | 1.40Å | 1.42Å | |
| C33 | C32 | doub | 1.39Å | 1.39Å | Aromatic |
| C22 | C32 | sing | 1.38Å | 1.40Å | Aromatic |
| C22 | C18 | sing | 1.51Å | 1.52Å | |
| N43 | C44 | sing | 1.35Å | 1.36Å | |
| C31 | O30 | sing | 1.43Å | 1.43Å | |
| C18 | C19 | sing | 1.54Å | 1.54Å | |
| C18 | N17 | sing | 1.47Å | 1.49Å | |
| C44 | O45 | sing | 1.35Å | 1.34Å | |
| C44 | O46 | doub | 1.21Å | 1.21Å | |
| O45 | C47 | sing | 1.45Å | 1.45Å | |
| O16 | C15 | doub | 1.21Å | 1.21Å | |
| C19 | C20 | sing | 1.55Å | 1.52Å | |
| O30 | C24 | sing | 1.36Å | 1.38Å | |
| C15 | N17 | sing | 1.35Å | 1.34Å | |
| C15 | C13 | sing | 1.51Å | 1.54Å | |
| N17 | C21 | sing | 1.47Å | 1.47Å | |
| C20 | C21 | sing | 1.55Å | 1.51Å | |
| C23 | C24 | doub | 1.39Å | 1.39Å | Aromatic |
| C23 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | C25 | sing | 1.39Å | 1.42Å | Aromatic |
| N12 | C13 | sing | 1.46Å | 1.45Å | |
| N12 | C4 | sing | 1.40Å | 1.40Å | |
| C13 | C14 | sing | 1.51Å | 1.52Å | |
| C14 | C27 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C25 | O28 | sing | 1.36Å | 1.37Å | |
| C25 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| O28 | C29 | sing | 1.43Å | 1.43Å | |
| C2 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C27 | C26 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.41Å | Aromatic |
| C5 | C10 | sing | 1.51Å | 1.51Å | |
| C6 | C7 | sing | 1.48Å | 1.48Å | |
| C10 | C9 | sing | 1.53Å | 1.51Å | |
| C7 | O11 | doub | 1.22Å | 1.23Å | |
| C7 | N8 | sing | 1.35Å | 1.34Å | |
| C9 | N8 | sing | 1.46Å | 1.44Å | |
| C13 | H57 | sing | 1.09Å | 1.10Å | |
| C18 | H58 | sing | 1.09Å | 1.10Å | |
| C19 | H60 | sing | 1.09Å | 1.10Å | |
| C19 | H59 | sing | 1.09Å | 1.10Å | |
| C20 | H62 | sing | 1.09Å | 1.10Å | |
| C20 | H61 | sing | 1.09Å | 1.10Å | |
| C21 | H64 | sing | 1.09Å | 1.10Å | |
| C21 | H63 | sing | 1.09Å | 1.10Å | |
| C23 | H65 | sing | 1.08Å | 1.08Å | |
| C34 | H75 | sing | 1.08Å | 1.08Å | |
| C27 | H67 | sing | 1.08Å | 1.08Å | |
| C1 | H48 | sing | 1.08Å | 1.08Å | |
| C2 | H49 | sing | 1.08Å | 1.08Å | |
| C3 | H50 | sing | 1.08Å | 1.08Å | |
| N8 | H51 | sing | 0.97Å | 1.00Å | |
| C9 | H53 | sing | 1.09Å | 1.10Å | |
| C9 | H52 | sing | 1.09Å | 1.10Å | |
| C10 | H55 | sing | 1.09Å | 1.10Å | |
| C10 | H54 | sing | 1.09Å | 1.10Å | |
| N12 | H56 | sing | 0.97Å | 1.00Å | |
| C26 | H66 | sing | 1.08Å | 1.08Å | |
| C29 | H68 | sing | 1.09Å | 1.10Å | |
| C29 | H69 | sing | 1.09Å | 1.10Å | |
| C29 | H70 | sing | 1.09Å | 1.10Å | |
| C31 | H72 | sing | 1.09Å | 1.10Å | |
| C31 | H71 | sing | 1.09Å | 1.10Å | |
| C31 | H73 | sing | 1.09Å | 1.10Å | |
| C32 | H74 | sing | 1.08Å | 1.08Å | |
| C35 | H76 | sing | 1.08Å | 1.08Å | |
| C38 | H77 | sing | 1.09Å | 1.10Å | |
| C41 | H78 | sing | 1.09Å | 1.10Å | |
| C41 | H79 | sing | 1.09Å | 1.10Å | |
| C41 | H80 | sing | 1.09Å | 1.10Å | |
| C42 | H83 | sing | 1.09Å | 1.10Å | |
| C42 | H81 | sing | 1.09Å | 1.10Å | |
| C42 | H82 | sing | 1.09Å | 1.10Å | |
| N43 | H84 | sing | 0.97Å | 1.00Å | |
| C47 | H85 | sing | 1.09Å | 1.10Å | |
| C47 | H87 | sing | 1.09Å | 1.10Å | |
| C47 | H86 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C42 | C38 | S37 | 108.4° | 109.5° |
| C42 | C38 | C41 | 112.6° | 109.4° |
| C42 | C38 | H77 | 108.1° | 109.5° |
| C38 | C42 | H83 | 109.5° | 109.5° |
| C38 | C42 | H81 | 109.5° | 109.5° |
| C38 | C42 | H82 | 109.5° | 109.5° |
| O39 | S37 | C38 | 107.2° | 110.6° |
| O39 | S37 | C36 | 107.1° | 104.3° |
| O39 | S37 | O40 | 118.4° | 121.0° |
| S37 | C38 | C41 | 114.1° | 109.5° |
| C38 | S37 | C36 | 106.5° | 104.4° |
| C38 | S37 | O40 | 107.6° | 110.5° |
| S37 | C38 | H77 | 105.1° | 109.5° |
| C41 | C38 | H77 | 108.2° | 109.4° |
| C38 | C41 | H78 | 109.5° | 109.5° |
| C38 | C41 | H79 | 109.5° | 109.5° |
| C38 | C41 | H80 | 109.5° | 109.4° |
| C34 | C35 | C36 | 120.4° | 120.1° |
| C35 | C34 | C33 | 120.1° | 119.9° |
| C35 | C34 | H75 | 119.9° | 120.1° |
| C34 | C35 | H76 | 119.8° | 120.0° |
| C35 | C36 | S37 | 113.5° | 119.9° |
| C35 | C36 | C22 | 121.3° | 120.1° |
| C36 | C35 | H76 | 119.8° | 120.0° |
| C36 | S37 | O40 | 109.5° | 104.2° |
| S37 | C36 | C22 | 125.2° | 120.0° |
| C34 | C33 | N43 | 116.3° | 120.1° |
| C34 | C33 | C32 | 118.9° | 119.9° |
| C33 | C34 | H75 | 119.9° | 120.0° |
| C36 | C22 | C32 | 116.9° | 120.1° |
| C36 | C22 | C18 | 124.7° | 119.9° |
| N43 | C33 | C32 | 124.6° | 120.0° |
| C33 | N43 | C44 | 127.7° | 120.0° |
| C33 | N43 | H84 | 116.1° | 120.0° |
| C33 | C32 | C22 | 122.4° | 119.9° |
| C33 | C32 | H74 | 118.8° | 120.1° |
| C32 | C22 | C18 | 118.3° | 120.0° |
| C22 | C32 | H74 | 118.8° | 120.0° |
| C22 | C18 | C19 | 113.5° | 109.9° |
| C22 | C18 | N17 | 113.3° | 109.9° |
| C22 | C18 | H58 | 108.9° | 110.1° |
| N43 | C44 | O45 | 109.1° | 120.0° |
| N43 | C44 | O46 | 126.3° | 120.0° |
| C44 | N43 | H84 | 116.1° | 120.0° |
| C31 | O30 | C24 | 118.5° | 117.0° |
| O30 | C31 | H72 | 109.5° | 109.5° |
| O30 | C31 | H71 | 109.5° | 109.5° |
| O30 | C31 | H73 | 109.5° | 109.4° |
| C19 | C18 | N17 | 103.1° | 107.2° |
| C18 | C19 | C20 | 103.6° | 102.9° |
| C19 | C18 | H58 | 108.6° | 109.9° |
| C18 | C19 | H60 | 110.9° | 110.7° |
| C18 | C19 | H59 | 110.9° | 110.7° |
| C18 | N17 | C15 | 119.0° | 125.6° |
| C18 | N17 | C21 | 112.4° | 108.7° |
| N17 | C18 | H58 | 109.3° | 109.9° |
| O45 | C44 | O46 | 124.4° | 120.0° |
| C44 | O45 | C47 | 116.1° | 117.0° |
| O45 | C47 | H85 | 109.5° | 109.5° |
| O45 | C47 | H87 | 109.5° | 109.5° |
| O45 | C47 | H86 | 109.5° | 109.5° |
| O16 | C15 | N17 | 121.2° | 120.0° |
| O16 | C15 | C13 | 118.5° | 120.0° |
| C19 | C20 | C21 | 106.6° | 101.6° |
| C20 | C19 | H60 | 110.9° | 110.7° |
| C20 | C19 | H59 | 110.9° | 110.8° |
| C19 | C20 | H62 | 110.2° | 111.0° |
| C19 | C20 | H61 | 110.2° | 111.0° |
| O30 | C24 | C23 | 124.6° | 120.1° |
| O30 | C24 | C25 | 115.6° | 120.0° |
| N17 | C15 | C13 | 120.1° | 120.1° |
| C15 | N17 | C21 | 128.6° | 125.7° |
| C15 | C13 | N12 | 109.6° | 109.5° |
| C15 | C13 | C14 | 109.1° | 109.5° |
| C15 | C13 | H57 | 108.1° | 109.4° |
| N17 | C21 | C20 | 103.8° | 104.9° |
| N17 | C21 | H64 | 110.8° | 110.3° |
| N17 | C21 | H63 | 110.9° | 110.5° |
| C21 | C20 | H62 | 110.2° | 111.0° |
| C21 | C20 | H61 | 110.2° | 111.0° |
| C20 | C21 | H64 | 110.9° | 110.3° |
| C20 | C21 | H63 | 110.9° | 110.4° |
| C24 | C23 | C14 | 120.4° | 119.9° |
| C23 | C24 | C25 | 119.7° | 119.9° |
| C24 | C23 | H65 | 119.8° | 120.0° |
| C23 | C14 | C13 | 119.5° | 119.9° |
| C23 | C14 | C27 | 119.5° | 120.2° |
| C14 | C23 | H65 | 119.8° | 120.0° |
| C24 | C25 | O28 | 115.3° | 120.1° |
| C24 | C25 | C26 | 119.6° | 119.8° |
| C13 | N12 | C4 | 126.2° | 120.0° |
| N12 | C13 | C14 | 112.3° | 109.5° |
| N12 | C13 | H57 | 109.3° | 109.5° |
| C13 | N12 | H56 | 105.1° | 120.0° |
| N12 | C4 | C3 | 118.8° | 120.0° |
| N12 | C4 | C1 | 121.7° | 120.0° |
| C4 | N12 | H56 | 105.1° | 120.0° |
| C13 | C14 | C27 | 121.1° | 119.9° |
| C14 | C13 | H57 | 108.4° | 109.5° |
| C14 | C27 | C26 | 121.3° | 120.1° |
| C14 | C27 | H67 | 119.3° | 119.9° |
| C4 | C3 | C2 | 120.2° | 120.4° |
| C3 | C4 | C1 | 119.4° | 120.0° |
| C4 | C3 | H50 | 119.9° | 119.8° |
| C3 | C2 | C5 | 121.3° | 120.1° |
| C3 | C2 | H49 | 119.3° | 119.9° |
| C2 | C3 | H50 | 119.9° | 119.8° |
| O28 | C25 | C26 | 125.0° | 120.1° |
| C25 | O28 | C29 | 118.6° | 117.0° |
| C25 | C26 | C27 | 119.4° | 120.0° |
| C25 | C26 | H66 | 120.3° | 120.0° |
| C4 | C1 | C6 | 120.5° | 119.5° |
| C4 | C1 | H48 | 119.8° | 120.3° |
| O28 | C29 | H68 | 109.5° | 109.5° |
| O28 | C29 | H69 | 109.4° | 109.5° |
| O28 | C29 | H70 | 109.5° | 109.5° |
| C2 | C5 | C6 | 118.8° | 120.0° |
| C2 | C5 | C10 | 120.4° | 120.9° |
| C5 | C2 | H49 | 119.3° | 120.0° |
| C26 | C27 | H67 | 119.4° | 120.0° |
| C27 | C26 | H66 | 120.3° | 119.9° |
| C1 | C6 | C5 | 119.6° | 120.1° |
| C1 | C6 | C7 | 119.3° | 121.1° |
| C6 | C1 | H48 | 119.7° | 120.2° |
| C6 | C5 | C10 | 120.4° | 119.1° |
| C5 | C6 | C7 | 121.0° | 118.8° |
| C5 | C10 | C9 | 111.4° | 109.9° |
| C5 | C10 | H55 | 109.0° | 109.5° |
| C5 | C10 | H54 | 109.0° | 109.4° |
| C6 | C7 | O11 | 123.1° | 120.4° |
| C6 | C7 | N8 | 115.9° | 119.1° |
| C10 | C9 | N8 | 114.2° | 111.0° |
| C10 | C9 | H53 | 108.3° | 109.2° |
| C10 | C9 | H52 | 108.3° | 109.2° |
| C9 | C10 | H55 | 109.0° | 109.4° |
| C9 | C10 | H54 | 109.0° | 109.4° |
| O11 | C7 | N8 | 121.0° | 120.4° |
| C7 | N8 | C9 | 126.3° | 121.2° |
| C7 | N8 | H51 | 116.8° | 119.5° |
| C9 | N8 | H51 | 116.9° | 119.4° |
| N8 | C9 | H53 | 108.3° | 109.1° |
| N8 | C9 | H52 | 108.3° | 109.2° |
| H60 | C19 | H59 | 109.4° | 110.8° |
| H62 | C20 | H61 | 109.5° | 110.9° |
| H64 | C21 | H63 | 109.5° | 110.3° |
| H53 | C9 | H52 | 109.5° | 109.1° |
| H55 | C10 | H54 | 109.5° | 109.3° |
| H68 | C29 | H69 | 109.5° | 109.5° |
| H68 | C29 | H70 | 109.5° | 109.4° |
| H69 | C29 | H70 | 109.5° | 109.5° |
| H72 | C31 | H71 | 109.5° | 109.5° |
| H72 | C31 | H73 | 109.4° | 109.5° |
| H71 | C31 | H73 | 109.4° | 109.5° |
| H78 | C41 | H79 | 109.5° | 109.5° |
| H78 | C41 | H80 | 109.4° | 109.4° |
| H79 | C41 | H80 | 109.4° | 109.5° |
| H83 | C42 | H81 | 109.5° | 109.4° |
| H83 | C42 | H82 | 109.4° | 109.5° |
| H81 | C42 | H82 | 109.5° | 109.5° |
| H85 | C47 | H87 | 109.5° | 109.4° |
| H85 | C47 | H86 | 109.5° | 109.5° |
| H87 | C47 | H86 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C42 | C38 | S37 | O39 | 60.5° | 63.5° |
| C42 | C38 | S37 | C41 | 126.3° | 120.0° |
| C42 | C38 | S37 | H77 | 115.4° | 120.0° |
| C42 | C38 | C41 | H77 | 119.4° | 119.9° |
| C42 | C38 | S37 | C36 | 174.8° | 175.1° |
| C42 | C38 | S37 | O40 | 67.9° | 73.3° |
| C42 | C38 | C41 | H78 | 180.0° | 55.2° |
| C42 | C38 | C41 | H79 | 60.0° | 64.9° |
| C42 | C38 | C41 | H80 | 60.0° | 175.1° |
| C38 | C42 | H83 | H81 | 120.0° | 120.0° |
| C38 | C42 | H83 | H82 | 120.0° | 120.0° |
| C38 | C42 | H81 | H82 | 120.0° | 120.0° |
| O39 | S37 | C38 | C36 | 114.4° | 111.7° |
| O39 | S37 | C38 | O40 | 128.3° | 136.8° |
| O39 | S37 | C38 | C41 | 173.2° | 56.5° |
| O39 | S37 | C36 | C35 | 31.4° | 4.6° |
| O39 | S37 | C36 | O40 | 129.5° | 127.9° |
| O39 | S37 | C36 | C22 | 146.0° | 175.4° |
| O39 | S37 | C38 | H77 | 54.9° | 176.5° |
| S37 | C38 | C41 | H77 | 116.5° | 120.1° |
| C38 | S37 | C36 | C35 | 83.0° | 111.5° |
| C38 | S37 | C36 | O40 | 116.0° | 116.0° |
| C38 | S37 | C36 | C22 | 99.6° | 68.6° |
| S37 | C38 | C41 | H78 | 55.9° | 64.8° |
| S37 | C38 | C41 | H79 | 176.0° | 175.1° |
| S37 | C38 | C41 | H80 | 64.1° | 55.1° |
| S37 | C38 | C42 | H83 | 180.0° | 60.1° |
| S37 | C38 | C42 | H81 | 60.0° | 180.0° |
| S37 | C38 | C42 | H82 | 60.0° | 60.0° |
| C41 | C38 | S37 | C36 | 58.9° | 55.1° |
| C41 | C38 | S37 | O40 | 58.4° | 166.7° |
| C38 | C41 | H78 | H79 | 120.0° | 120.1° |
| C38 | C41 | H78 | H80 | 120.0° | 119.9° |
| C38 | C41 | H79 | H80 | 120.0° | 120.0° |
| C41 | C38 | C42 | H83 | 52.8° | 179.9° |
| C41 | C38 | C42 | H81 | 172.9° | 60.0° |
| C41 | C38 | C42 | H82 | 67.2° | 60.0° |
| C34 | C35 | C36 | H76 | 180.0° | 179.2° |
| C34 | C35 | C36 | S37 | 177.5° | 179.4° |
| C35 | C34 | C33 | H75 | 180.0° | 180.0° |
| C34 | C35 | C36 | C22 | 0.1° | 0.6° |
| C35 | C34 | C33 | N43 | 174.0° | 180.0° |
| C35 | C34 | C33 | C32 | 0.9° | 0.5° |
| C35 | C36 | S37 | C22 | 177.4° | 180.0° |
| C35 | C36 | S37 | O40 | 161.0° | 132.5° |
| C36 | C35 | C34 | C33 | 0.6° | 0.9° |
| C35 | C36 | C22 | C32 | 0.5° | 0.0° |
| C35 | C36 | C22 | C18 | 179.6° | 179.7° |
| C36 | C35 | C34 | H75 | 179.4° | 179.1° |
| S37 | C36 | C22 | C32 | 176.8° | 180.0° |
| S37 | C36 | C22 | C18 | 2.4° | 0.2° |
| S37 | C36 | C35 | H76 | 2.5° | 0.3° |
| C36 | S37 | C38 | H77 | 59.4° | 64.9° |
| O40 | S37 | C36 | C22 | 16.5° | 47.5° |
| O40 | S37 | C38 | H77 | 176.7° | 46.7° |
| C34 | C33 | N43 | C32 | 174.6° | 179.4° |
| C34 | C33 | C32 | C22 | 0.5° | 0.0° |
| C34 | C33 | N43 | C44 | 163.6° | 34.1° |
| C34 | C33 | C32 | H74 | 179.5° | 179.9° |
| C33 | C34 | C35 | H76 | 179.4° | 180.0° |
| C34 | C33 | N43 | H84 | 16.4° | 145.8° |
| C36 | C22 | C32 | C33 | 0.2° | 0.3° |
| C36 | C22 | C32 | C18 | 179.2° | 179.7° |
| C36 | C22 | C18 | C19 | 88.2° | 90.2° |
| C36 | C22 | C18 | N17 | 154.6° | 152.1° |
| C36 | C22 | C18 | H58 | 32.8° | 30.9° |
| C36 | C22 | C32 | H74 | 179.8° | 179.8° |
| C22 | C36 | C35 | H76 | 179.9° | 179.8° |
| N43 | C33 | C32 | C22 | 174.0° | 179.4° |
| C33 | N43 | C44 | H84 | 180.0° | 179.9° |
| C33 | N43 | C44 | O45 | 172.7° | 174.6° |
| C33 | N43 | C44 | O46 | 10.8° | 5.3° |
| N43 | C33 | C34 | H75 | 6.0° | 0.0° |
| N43 | C33 | C32 | H74 | 6.0° | 0.5° |
| C33 | C32 | C22 | H74 | 180.0° | 179.9° |
| C33 | C32 | C22 | C18 | 179.4° | 179.9° |
| C32 | C33 | N43 | C44 | 11.0° | 145.3° |
| C32 | C33 | C34 | H75 | 179.1° | 179.4° |
| C32 | C33 | N43 | H84 | 169.0° | 34.8° |
| C32 | C22 | C18 | C19 | 90.9° | 89.6° |
| C32 | C22 | C18 | N17 | 26.2° | 28.2° |
| C32 | C22 | C18 | H58 | 148.0° | 149.3° |
| C22 | C18 | C19 | N17 | 123.0° | 119.4° |
| C22 | C18 | C19 | H58 | 121.2° | 121.2° |
| C22 | C18 | N17 | H58 | 121.6° | 121.3° |
| C22 | C18 | C19 | C20 | 93.9° | 141.6° |
| C22 | C18 | N17 | C15 | 72.5° | 61.7° |
| C22 | C18 | N17 | C21 | 106.9° | 118.3° |
| C22 | C18 | C19 | H60 | 147.0° | 100.1° |
| C22 | C18 | C19 | H59 | 25.2° | 23.2° |
| C18 | C22 | C32 | H74 | 0.6° | 0.1° |
| N43 | C44 | O45 | O46 | 176.5° | 180.0° |
| N43 | C44 | O45 | C47 | 168.1° | 180.0° |
| C31 | O30 | C24 | C23 | 5.0° | 0.0° |
| C31 | O30 | C24 | C25 | 178.8° | 179.9° |
| O30 | C31 | H72 | H71 | 120.0° | 120.0° |
| O30 | C31 | H72 | H73 | 120.0° | 120.0° |
| O30 | C31 | H71 | H73 | 120.0° | 120.0° |
| C19 | C18 | N17 | H58 | 115.3° | 119.4° |
| C18 | C19 | C20 | H60 | 119.1° | 118.3° |
| C18 | C19 | C20 | H59 | 119.1° | 118.4° |
| C19 | C18 | N17 | C15 | 164.4° | 178.9° |
| C19 | C18 | N17 | C21 | 16.2° | 1.0° |
| C18 | C19 | C20 | C21 | 32.7° | 35.6° |
| C18 | C19 | H60 | H59 | 122.7° | 123.2° |
| C18 | C19 | C20 | H62 | 152.3° | 82.5° |
| C18 | C19 | C20 | H61 | 86.8° | 153.6° |
| C18 | N17 | C15 | O16 | 3.5° | 0.0° |
| N17 | C18 | C19 | C20 | 29.1° | 22.2° |
| C18 | N17 | C15 | C21 | 179.3° | 179.9° |
| C18 | N17 | C15 | C13 | 179.6° | 180.0° |
| C18 | N17 | C21 | C20 | 3.8° | 24.1° |
| N17 | C18 | C19 | H60 | 90.0° | 140.6° |
| N17 | C18 | C19 | H59 | 148.2° | 96.2° |
| C18 | N17 | C21 | H64 | 122.9° | 142.9° |
| C18 | N17 | C21 | H63 | 115.3° | 94.8° |
| O45 | C44 | N43 | H84 | 7.3° | 5.3° |
| C44 | O45 | C47 | H85 | 180.0° | 180.0° |
| C44 | O45 | C47 | H87 | 60.0° | 60.0° |
| C44 | O45 | C47 | H86 | 60.0° | 60.0° |
| O46 | C44 | O45 | C47 | 8.4° | 0.0° |
| O46 | C44 | N43 | H84 | 169.1° | 174.7° |
| O45 | C47 | H85 | H87 | 120.0° | 120.0° |
| O45 | C47 | H85 | H86 | 120.0° | 120.0° |
| O45 | C47 | H87 | H86 | 120.0° | 120.0° |
| O16 | C15 | N17 | C13 | 176.1° | 180.0° |
| O16 | C15 | N17 | C21 | 177.2° | 180.0° |
| O16 | C15 | C13 | N12 | 12.9° | 0.0° |
| O16 | C15 | C13 | C14 | 110.4° | 120.0° |
| O16 | C15 | C13 | H57 | 131.9° | 120.0° |
| C19 | C20 | C21 | N17 | 22.7° | 37.1° |
| C19 | C20 | C21 | H62 | 119.5° | 118.1° |
| C19 | C20 | C21 | H61 | 119.6° | 118.0° |
| C20 | C19 | C18 | H58 | 144.9° | 97.2° |
| C20 | C19 | H60 | H59 | 122.7° | 123.3° |
| C19 | C20 | H62 | H61 | 121.3° | 123.9° |
| C19 | C20 | C21 | H64 | 141.8° | 155.9° |
| C19 | C20 | C21 | H63 | 96.4° | 81.9° |
| O30 | C24 | C23 | C25 | 176.1° | 180.0° |
| O30 | C24 | C23 | C14 | 175.3° | 180.0° |
| O30 | C24 | C25 | O28 | 8.1° | 0.0° |
| O30 | C24 | C25 | C26 | 174.2° | 180.0° |
| O30 | C24 | C23 | H65 | 4.7° | 0.3° |
| C24 | O30 | C31 | H72 | 180.0° | 180.0° |
| C24 | O30 | C31 | H71 | 60.0° | 60.0° |
| C24 | O30 | C31 | H73 | 60.0° | 60.0° |
| C15 | N17 | C21 | C20 | 175.6° | 155.8° |
| N17 | C15 | C13 | N12 | 163.3° | 180.0° |
| N17 | C15 | C13 | C14 | 73.4° | 59.9° |
| N17 | C15 | C13 | H57 | 44.3° | 60.0° |
| C15 | N17 | C18 | H58 | 49.1° | 59.5° |
| C15 | N17 | C21 | H64 | 56.5° | 37.0° |
| C15 | N17 | C21 | H63 | 65.3° | 85.3° |
| C13 | C15 | N17 | C21 | 1.1° | 0.0° |
| C15 | C13 | C14 | C23 | 52.5° | 100.0° |
| C15 | C13 | N12 | C14 | 121.4° | 120.0° |
| C15 | C13 | N12 | H57 | 118.3° | 120.0° |
| C15 | C13 | N12 | C4 | 165.5° | 155.0° |
| C15 | C13 | C14 | H57 | 117.5° | 119.9° |
| C15 | C13 | C14 | C27 | 128.2° | 80.0° |
| C15 | C13 | N12 | H56 | 72.3° | 25.0° |
| N17 | C21 | C20 | H64 | 119.1° | 118.8° |
| N17 | C21 | C20 | H63 | 119.1° | 119.0° |
| C21 | N17 | C18 | H58 | 131.5° | 120.4° |
| N17 | C21 | C20 | H62 | 142.2° | 81.0° |
| N17 | C21 | C20 | H61 | 96.9° | 155.1° |
| N17 | C21 | H64 | H63 | 122.6° | 122.3° |
| C21 | C20 | C19 | H60 | 86.4° | 153.9° |
| C21 | C20 | C19 | H59 | 151.8° | 82.8° |
| C21 | C20 | H62 | H61 | 121.3° | 123.9° |
| C20 | C21 | H64 | H63 | 122.6° | 122.2° |
| C24 | C23 | C14 | H65 | 180.0° | 179.7° |
| C24 | C23 | C14 | C13 | 179.7° | 180.0° |
| C24 | C23 | C14 | C27 | 0.9° | 0.0° |
| C23 | C24 | C25 | O28 | 175.4° | 180.0° |
| C23 | C24 | C25 | C26 | 2.2° | 0.1° |
| C14 | C23 | C24 | C25 | 0.8° | 0.0° |
| C23 | C14 | C13 | N12 | 69.2° | 140.0° |
| C23 | C14 | C13 | C27 | 179.3° | 179.9° |
| C23 | C14 | C27 | C26 | 1.2° | 0.1° |
| C23 | C14 | C13 | H57 | 170.0° | 20.0° |
| C23 | C14 | C27 | H67 | 178.8° | 180.0° |
| C24 | C25 | O28 | C26 | 177.5° | 180.0° |
| C24 | C25 | O28 | C29 | 175.8° | 180.0° |
| C24 | C25 | C26 | C27 | 1.9° | 0.0° |
| C25 | C24 | C23 | H65 | 179.2° | 179.7° |
| C24 | C25 | C26 | H66 | 178.1° | 179.9° |
| C13 | N12 | C4 | H56 | 122.3° | 180.0° |
| N12 | C13 | C14 | H57 | 120.8° | 120.0° |
| N12 | C13 | C14 | C27 | 110.1° | 40.1° |
| C13 | N12 | C4 | C3 | 167.8° | 0.0° |
| C13 | N12 | C4 | C1 | 8.9° | 180.0° |
| C4 | N12 | C13 | C14 | 73.1° | 85.0° |
| N12 | C4 | C3 | C1 | 176.7° | 180.0° |
| N12 | C4 | C3 | C2 | 174.3° | 180.0° |
| N12 | C4 | C1 | C6 | 173.9° | 180.0° |
| C4 | N12 | C13 | H57 | 47.1° | 35.0° |
| N12 | C4 | C1 | H48 | 6.1° | 0.3° |
| N12 | C4 | C3 | H50 | 5.7° | 0.0° |
| C13 | C14 | C27 | C26 | 179.5° | 180.0° |
| C13 | C14 | C23 | H65 | 0.3° | 0.3° |
| C13 | C14 | C27 | H67 | 0.5° | 0.1° |
| C14 | C13 | N12 | H56 | 49.1° | 95.0° |
| C14 | C27 | C26 | C25 | 0.2° | 0.0° |
| C14 | C27 | C26 | H67 | 180.0° | 179.9° |
| C27 | C14 | C13 | H57 | 10.7° | 160.1° |
| C27 | C14 | C23 | H65 | 179.1° | 179.7° |
| C14 | C27 | C26 | H66 | 179.8° | 180.0° |
| C4 | C3 | C2 | H50 | 180.0° | 180.0° |
| C4 | C3 | C2 | C5 | 0.0° | 0.2° |
| C3 | C4 | C1 | C6 | 2.8° | 0.0° |
| C3 | C4 | C1 | H48 | 177.3° | 179.7° |
| C4 | C3 | C2 | H49 | 180.0° | 179.8° |
| C3 | C4 | N12 | H56 | 45.5° | 180.0° |
| C2 | C3 | C4 | C1 | 2.4° | 0.0° |
| C3 | C2 | C5 | H49 | 180.0° | 179.5° |
| C3 | C2 | C5 | C6 | 2.0° | 0.5° |
| C3 | C2 | C5 | C10 | 171.8° | 179.8° |
| O28 | C25 | C26 | C27 | 175.5° | 180.0° |
| O28 | C25 | C26 | H66 | 4.5° | 0.0° |
| C25 | O28 | C29 | H68 | 180.0° | 60.0° |
| C25 | O28 | C29 | H69 | 60.0° | 60.0° |
| C25 | O28 | C29 | H70 | 60.0° | 180.0° |
| C26 | C25 | O28 | C29 | 6.7° | 0.0° |
| C25 | C26 | C27 | H66 | 180.0° | 180.0° |
| C25 | C26 | C27 | H67 | 179.8° | 180.0° |
| C4 | C1 | C6 | H48 | 180.0° | 179.7° |
| C4 | C1 | C6 | C5 | 0.8° | 0.3° |
| C4 | C1 | C6 | C7 | 175.9° | 179.7° |
| C1 | C4 | C3 | H50 | 177.6° | 180.0° |
| C1 | C4 | N12 | H56 | 131.1° | 0.0° |
| O28 | C29 | H68 | H69 | 120.0° | 120.0° |
| O28 | C29 | H68 | H70 | 120.0° | 120.0° |
| O28 | C29 | H69 | H70 | 120.0° | 120.0° |
| C2 | C5 | C6 | C1 | 1.6° | 0.5° |
| C2 | C5 | C6 | C10 | 173.8° | 179.7° |
| C2 | C5 | C6 | C7 | 178.2° | 179.4° |
| C2 | C5 | C10 | C9 | 158.6° | 145.5° |
| C5 | C2 | C3 | H50 | 180.0° | 179.7° |
| C2 | C5 | C10 | H55 | 81.1° | 94.3° |
| C2 | C5 | C10 | H54 | 38.3° | 25.4° |
| C1 | C6 | C5 | C7 | 176.6° | 180.0° |
| C1 | C6 | C5 | C10 | 172.2° | 179.8° |
| C1 | C6 | C7 | O11 | 6.4° | 17.6° |
| C1 | C6 | C7 | N8 | 174.3° | 162.4° |
| C6 | C5 | C10 | C9 | 27.7° | 34.1° |
| C5 | C6 | C7 | O11 | 170.3° | 162.5° |
| C5 | C6 | C7 | N8 | 9.0° | 17.6° |
| C5 | C6 | C1 | H48 | 179.3° | 180.0° |
| C6 | C5 | C2 | H49 | 178.0° | 180.0° |
| C6 | C5 | C10 | H55 | 92.6° | 86.0° |
| C6 | C5 | C10 | H54 | 148.0° | 154.2° |
| C10 | C5 | C6 | C7 | 4.4° | 0.2° |
| C5 | C10 | C9 | H55 | 120.3° | 120.2° |
| C5 | C10 | C9 | H54 | 120.3° | 120.1° |
| C5 | C10 | C9 | N8 | 37.7° | 51.2° |
| C10 | C5 | C2 | H49 | 8.2° | 0.3° |
| C5 | C10 | C9 | H53 | 158.4° | 69.1° |
| C5 | C10 | C9 | H52 | 83.0° | 171.6° |
| C5 | C10 | H55 | H54 | 119.1° | 119.8° |
| C6 | C7 | O11 | N8 | 179.3° | 179.9° |
| C6 | C7 | N8 | C9 | 3.8° | 2.7° |
| C7 | C6 | C1 | H48 | 4.0° | 0.0° |
| C6 | C7 | N8 | H51 | 176.2° | 177.3° |
| C10 | C9 | N8 | C7 | 28.4° | 37.7° |
| C10 | C9 | N8 | H53 | 120.7° | 120.4° |
| C10 | C9 | N8 | H52 | 120.7° | 120.4° |
| C10 | C9 | N8 | H51 | 151.6° | 142.3° |
| C10 | C9 | H53 | H52 | 117.8° | 119.2° |
| C9 | C10 | H55 | H54 | 119.1° | 119.7° |
| O11 | C7 | N8 | C9 | 176.9° | 177.2° |
| O11 | C7 | N8 | H51 | 3.1° | 2.8° |
| C7 | N8 | C9 | H51 | 180.0° | 180.0° |
| C7 | N8 | C9 | H53 | 149.1° | 82.7° |
| C7 | N8 | C9 | H52 | 92.3° | 158.1° |
| N8 | C9 | H53 | H52 | 117.9° | 119.3° |
| N8 | C9 | C10 | H55 | 82.6° | 69.0° |
| N8 | C9 | C10 | H54 | 158.0° | 171.3° |
| H57 | C13 | N12 | H56 | 169.4° | 145.0° |
| H58 | C18 | C19 | H60 | 25.8° | 21.1° |
| H58 | C18 | C19 | H59 | 96.0° | 144.4° |
| H60 | C19 | C20 | H62 | 33.2° | 35.8° |
| H60 | C19 | C20 | H61 | 154.1° | 88.1° |
| H59 | C19 | C20 | H62 | 88.7° | 159.1° |
| H59 | C19 | C20 | H61 | 32.2° | 35.2° |
| H62 | C20 | C21 | H64 | 98.7° | 37.8° |
| H62 | C20 | C21 | H63 | 23.1° | 160.0° |
| H61 | C20 | C21 | H64 | 22.2° | 86.1° |
| H61 | C20 | C21 | H63 | 144.0° | 36.1° |
| H75 | C34 | C35 | H76 | 0.6° | 0.0° |
| H67 | C27 | C26 | H66 | 0.2° | 0.1° |
| H49 | C2 | C3 | H50 | 0.0° | 0.2° |
| H51 | N8 | C9 | H53 | 30.9° | 97.3° |
| H51 | N8 | C9 | H52 | 87.7° | 21.9° |
| H53 | C9 | C10 | H55 | 38.2° | 170.7° |
| H53 | C9 | C10 | H54 | 81.3° | 51.0° |
| H52 | C9 | C10 | H55 | 156.7° | 51.5° |
| H52 | C9 | C10 | H54 | 37.3° | 68.2° |
| H68 | C29 | H69 | H70 | 120.0° | 120.0° |
| H72 | C31 | H71 | H73 | 120.0° | 120.0° |
| H77 | C38 | C41 | H78 | 60.6° | 175.1° |
| H77 | C38 | C41 | H79 | 59.5° | 55.1° |
| H77 | C38 | C41 | H80 | 179.4° | 64.9° |
| H77 | C38 | C42 | H83 | 66.6° | 60.0° |
| H77 | C38 | C42 | H81 | 53.4° | 59.9° |
| H77 | C38 | C42 | H82 | 173.4° | 179.9° |
| H78 | C41 | H79 | H80 | 119.9° | 119.9° |
| H83 | C42 | H81 | H82 | 120.0° | 120.0° |
| H85 | C47 | H87 | H86 | 120.0° | 120.0° |
