A1JU3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O36 | C35 | sing | 1.36Å | 1.37Å | |
| C35 | C34 | doub | 1.39Å | 1.38Å | Aromatic |
| C35 | C37 | sing | 1.38Å | 1.38Å | Aromatic |
| C34 | C33 | sing | 1.38Å | 1.39Å | Aromatic |
| C37 | C38 | doub | 1.40Å | 1.41Å | Aromatic |
| F30 | C29 | sing | 1.35Å | 1.35Å | |
| C33 | C28 | sing | 1.48Å | 1.50Å | |
| C33 | C44 | doub | 1.42Å | 1.45Å | Aromatic |
| C29 | C28 | doub | 1.41Å | 1.37Å | Aromatic |
| C29 | C31 | sing | 1.36Å | 1.37Å | Aromatic |
| C28 | C26 | sing | 1.39Å | 1.40Å | Aromatic |
| C38 | C44 | sing | 1.42Å | 1.43Å | Aromatic |
| C38 | C39 | sing | 1.41Å | 1.42Å | Aromatic |
| C31 | C32 | doub | 1.40Å | 1.42Å | Aromatic |
| C44 | C42 | sing | 1.40Å | 1.44Å | Aromatic |
| C26 | F27 | sing | 1.35Å | 1.36Å | |
| C26 | C25 | doub | 1.40Å | 1.40Å | Aromatic |
| C32 | C25 | sing | 1.42Å | 1.42Å | Aromatic |
| C32 | C10 | sing | 1.42Å | 1.40Å | Aromatic |
| N8 | C7 | sing | 1.45Å | 1.46Å | |
| N8 | C10 | sing | 1.38Å | 1.43Å | |
| N8 | C9 | sing | 1.48Å | 1.50Å | |
| C7 | C6 | sing | 1.54Å | 1.52Å | |
| C39 | C40 | doub | 1.36Å | 1.38Å | Aromatic |
| C25 | N24 | sing | 1.34Å | 1.38Å | Aromatic |
| C10 | N11 | doub | 1.33Å | 1.36Å | Aromatic |
| C9 | C2 | sing | 1.54Å | 1.55Å | |
| N24 | C12 | doub | 1.32Å | 1.33Å | Aromatic |
| C18 | N19 | sing | 1.48Å | 1.50Å | |
| C18 | C17 | sing | 1.55Å | 1.46Å | |
| N11 | C12 | sing | 1.33Å | 1.33Å | Aromatic |
| N19 | C20 | sing | 1.48Å | 1.49Å | |
| N19 | C15 | sing | 1.48Å | 1.55Å | |
| C12 | O13 | sing | 1.35Å | 1.35Å | |
| C42 | CL43 | sing | 1.74Å | 1.73Å | |
| C42 | C41 | doub | 1.36Å | 1.38Å | Aromatic |
| C20 | C21 | sing | 1.59Å | 1.53Å | |
| C17 | C16 | sing | 1.55Å | 1.50Å | |
| C6 | N5 | sing | 1.40Å | 1.49Å | |
| C40 | C41 | sing | 1.39Å | 1.37Å | Aromatic |
| O13 | C14 | sing | 1.43Å | 1.44Å | |
| C14 | C15 | sing | 1.53Å | 1.54Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C2 | C4 | sing | 1.51Å | 1.53Å | |
| C2 | O3 | sing | 1.43Å | 1.44Å | |
| C15 | C16 | sing | 1.54Å | 1.55Å | |
| C15 | C23 | sing | 1.54Å | 1.54Å | |
| N5 | C4 | sing | 1.48Å | 1.49Å | |
| C21 | F22 | sing | 1.40Å | 1.40Å | |
| C21 | C23 | sing | 1.55Å | 1.53Å | |
| C1 | H51 | sing | 1.09Å | 1.10Å | |
| C1 | H49 | sing | 1.09Å | 1.10Å | |
| C1 | H50 | sing | 1.09Å | 1.10Å | |
| C6 | H56 | sing | 1.09Å | 1.10Å | |
| C6 | H55 | sing | 1.09Å | 1.10Å | |
| C7 | H58 | sing | 1.09Å | 1.10Å | |
| C7 | H57 | sing | 1.09Å | 1.10Å | |
| C14 | H61 | sing | 1.09Å | 1.10Å | |
| C14 | H62 | sing | 1.09Å | 1.10Å | |
| C16 | H63 | sing | 1.09Å | 1.10Å | |
| C16 | H64 | sing | 1.09Å | 1.10Å | |
| C21 | H48 | sing | 1.09Å | 1.10Å | |
| C23 | H71 | sing | 1.09Å | 1.10Å | |
| C23 | H72 | sing | 1.09Å | 1.10Å | |
| C31 | H73 | sing | 1.08Å | 1.08Å | |
| C37 | H76 | sing | 1.08Å | 1.08Å | |
| C39 | H77 | sing | 1.08Å | 1.08Å | |
| C40 | H78 | sing | 1.08Å | 1.08Å | |
| O3 | H52 | sing | 0.97Å | 0.95Å | |
| C4 | H54 | sing | 1.09Å | 1.10Å | |
| C4 | H53 | sing | 1.09Å | 1.10Å | |
| C9 | H60 | sing | 1.09Å | 1.10Å | |
| C9 | H59 | sing | 1.09Å | 1.10Å | |
| C17 | H66 | sing | 1.09Å | 1.10Å | |
| C17 | H65 | sing | 1.09Å | 1.10Å | |
| C18 | H68 | sing | 1.09Å | 1.10Å | |
| C18 | H67 | sing | 1.09Å | 1.10Å | |
| C20 | H69 | sing | 1.09Å | 1.10Å | |
| C20 | H70 | sing | 1.09Å | 1.10Å | |
| C34 | H74 | sing | 1.08Å | 1.08Å | |
| O36 | H75 | sing | 0.97Å | 0.95Å | |
| C41 | H79 | sing | 1.08Å | 1.08Å | |
| N5 | H45 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O36 | C35 | C34 | 120.0° | 119.6° |
| O36 | C35 | C37 | 120.1° | 119.5° |
| C35 | O36 | H75 | 109.5° | 114.0° |
| C34 | C35 | C37 | 119.9° | 120.9° |
| C35 | C34 | C33 | 122.1° | 120.7° |
| C35 | C34 | H74 | 119.0° | 119.7° |
| C35 | C37 | C38 | 120.9° | 119.9° |
| C35 | C37 | H76 | 119.5° | 120.0° |
| C34 | C33 | C28 | 114.9° | 120.3° |
| C34 | C33 | C44 | 119.6° | 119.5° |
| C33 | C34 | H74 | 119.0° | 119.7° |
| C37 | C38 | C44 | 120.2° | 119.6° |
| C37 | C38 | C39 | 120.3° | 121.1° |
| C38 | C37 | H76 | 119.6° | 120.1° |
| F30 | C29 | C28 | 117.1° | 119.7° |
| F30 | C29 | C31 | 121.0° | 119.6° |
| C28 | C33 | C44 | 125.4° | 120.3° |
| C33 | C28 | C29 | 128.3° | 119.7° |
| C33 | C28 | C26 | 113.2° | 119.8° |
| C33 | C44 | C38 | 117.3° | 119.5° |
| C33 | C44 | C42 | 126.2° | 121.1° |
| C28 | C29 | C31 | 121.9° | 120.7° |
| C29 | C28 | C26 | 118.5° | 120.5° |
| C29 | C31 | C32 | 120.9° | 119.9° |
| C29 | C31 | H73 | 119.5° | 120.0° |
| C28 | C26 | F27 | 123.6° | 120.3° |
| C28 | C26 | C25 | 121.9° | 119.4° |
| C44 | C38 | C39 | 119.5° | 119.3° |
| C38 | C44 | C42 | 116.5° | 119.4° |
| C38 | C39 | C40 | 121.3° | 119.7° |
| C38 | C39 | H77 | 119.3° | 120.2° |
| C31 | C32 | C25 | 118.2° | 120.0° |
| C31 | C32 | C10 | 124.6° | 121.8° |
| C32 | C31 | H73 | 119.6° | 120.1° |
| C44 | C42 | CL43 | 122.6° | 120.1° |
| C44 | C42 | C41 | 121.4° | 119.7° |
| F27 | C26 | C25 | 114.6° | 120.3° |
| C26 | C25 | C32 | 118.7° | 119.4° |
| C26 | C25 | N24 | 120.0° | 121.8° |
| C25 | C32 | C10 | 117.2° | 118.2° |
| C32 | C25 | N24 | 121.3° | 118.8° |
| C32 | C10 | N8 | 121.8° | 120.8° |
| C32 | C10 | N11 | 120.6° | 118.4° |
| C7 | N8 | C10 | 120.7° | 111.0° |
| C7 | N8 | C9 | 113.2° | 113.9° |
| N8 | C7 | C6 | 118.0° | 108.9° |
| N8 | C7 | H58 | 107.3° | 109.5° |
| N8 | C7 | H57 | 107.3° | 109.7° |
| C10 | N8 | C9 | 117.8° | 111.0° |
| N8 | C10 | N11 | 117.6° | 120.8° |
| N8 | C9 | C2 | 117.7° | 112.4° |
| N8 | C9 | H60 | 107.4° | 108.9° |
| N8 | C9 | H59 | 107.4° | 108.9° |
| C7 | C6 | N5 | 114.6° | 112.1° |
| C7 | C6 | H56 | 108.2° | 109.0° |
| C7 | C6 | H55 | 108.2° | 108.9° |
| C6 | C7 | H58 | 107.3° | 109.5° |
| C6 | C7 | H57 | 107.3° | 109.6° |
| C39 | C40 | C41 | 120.2° | 121.0° |
| C40 | C39 | H77 | 119.3° | 120.1° |
| C39 | C40 | H78 | 119.9° | 119.5° |
| C25 | N24 | C12 | 115.8° | 120.5° |
| C10 | N11 | C12 | 117.8° | 121.4° |
| C9 | C2 | C1 | 108.6° | 108.9° |
| C9 | C2 | C4 | 116.0° | 112.1° |
| C9 | C2 | O3 | 109.3° | 108.9° |
| C2 | C9 | H60 | 107.4° | 108.9° |
| C2 | C9 | H59 | 107.4° | 108.9° |
| N24 | C12 | N11 | 127.4° | 122.8° |
| N24 | C12 | O13 | 115.6° | 118.7° |
| N19 | C18 | C17 | 103.6° | 104.7° |
| C18 | N19 | C20 | 113.1° | 109.7° |
| C18 | N19 | C15 | 106.7° | 108.3° |
| N19 | C18 | H68 | 110.9° | 110.4° |
| N19 | C18 | H67 | 110.9° | 110.4° |
| C18 | C17 | C16 | 103.1° | 101.6° |
| C18 | C17 | H66 | 111.1° | 111.0° |
| C18 | C17 | H65 | 111.0° | 111.0° |
| C17 | C18 | H68 | 110.9° | 110.4° |
| C17 | C18 | H67 | 110.9° | 110.4° |
| N11 | C12 | O13 | 117.0° | 118.6° |
| C20 | N19 | C15 | 108.4° | 108.4° |
| N19 | C20 | C21 | 103.3° | 104.3° |
| N19 | C20 | H69 | 111.0° | 110.3° |
| N19 | C20 | H70 | 111.0° | 110.4° |
| N19 | C15 | C14 | 110.6° | 110.8° |
| N19 | C15 | C16 | 102.7° | 107.3° |
| N19 | C15 | C23 | 104.8° | 107.9° |
| C12 | O13 | C14 | 119.1° | 116.9° |
| CL43 | C42 | C41 | 116.0° | 120.2° |
| C42 | C41 | C40 | 121.0° | 120.9° |
| C42 | C41 | H79 | 119.5° | 119.5° |
| C20 | C21 | F22 | 108.5° | 111.0° |
| C20 | C21 | C23 | 104.6° | 101.1° |
| C20 | C21 | H48 | 110.7° | 111.5° |
| C21 | C20 | H69 | 111.0° | 110.3° |
| C21 | C20 | H70 | 111.0° | 111.0° |
| C17 | C16 | C15 | 104.2° | 103.2° |
| C17 | C16 | H63 | 110.8° | 110.7° |
| C17 | C16 | H64 | 110.8° | 110.8° |
| C16 | C17 | H66 | 111.0° | 111.0° |
| C16 | C17 | H65 | 111.1° | 111.0° |
| C6 | N5 | C4 | 116.3° | 114.1° |
| N5 | C6 | H56 | 108.2° | 108.9° |
| N5 | C6 | H55 | 108.2° | 109.0° |
| C6 | N5 | H45 | 107.7° | 111.0° |
| C41 | C40 | H78 | 119.9° | 119.6° |
| C40 | C41 | H79 | 119.5° | 119.5° |
| O13 | C14 | C15 | 108.7° | 109.4° |
| O13 | C14 | H61 | 109.7° | 109.5° |
| O13 | C14 | H62 | 109.6° | 109.5° |
| C14 | C15 | C16 | 112.1° | 110.8° |
| C14 | C15 | C23 | 112.5° | 110.8° |
| C15 | C14 | H61 | 109.7° | 109.4° |
| C15 | C14 | H62 | 109.7° | 109.5° |
| C1 | C2 | C4 | 109.3° | 108.9° |
| C1 | C2 | O3 | 106.3° | 109.0° |
| C2 | C1 | H51 | 109.5° | 109.5° |
| C2 | C1 | H49 | 109.4° | 109.5° |
| C2 | C1 | H50 | 109.5° | 109.5° |
| C4 | C2 | O3 | 106.8° | 109.0° |
| C2 | C4 | N5 | 112.1° | 108.4° |
| C2 | C4 | H54 | 108.8° | 109.6° |
| C2 | C4 | H53 | 108.8° | 109.6° |
| C2 | O3 | H52 | 109.5° | 114.0° |
| C16 | C15 | C23 | 113.5° | 109.0° |
| C15 | C16 | H63 | 110.8° | 110.7° |
| C15 | C16 | H64 | 110.7° | 110.6° |
| C15 | C23 | C21 | 105.1° | 103.0° |
| C15 | C23 | H71 | 110.6° | 110.8° |
| C15 | C23 | H72 | 110.5° | 110.7° |
| N5 | C4 | H54 | 108.8° | 109.7° |
| N5 | C4 | H53 | 108.8° | 109.8° |
| C4 | N5 | H45 | 107.7° | 111.0° |
| F22 | C21 | C23 | 109.3° | 111.0° |
| F22 | C21 | H48 | 112.6° | 110.9° |
| C23 | C21 | H48 | 110.7° | 111.0° |
| C21 | C23 | H71 | 110.5° | 110.7° |
| C21 | C23 | H72 | 110.6° | 110.7° |
| H51 | C1 | H49 | 109.5° | 109.5° |
| H51 | C1 | H50 | 109.4° | 109.5° |
| H49 | C1 | H50 | 109.5° | 109.5° |
| H56 | C6 | H55 | 109.5° | 108.9° |
| H58 | C7 | H57 | 109.5° | 109.6° |
| H61 | C14 | H62 | 109.5° | 109.5° |
| H63 | C16 | H64 | 109.5° | 110.6° |
| H71 | C23 | H72 | 109.5° | 110.8° |
| H54 | C4 | H53 | 109.5° | 109.6° |
| H60 | C9 | H59 | 109.5° | 108.8° |
| H66 | C17 | H65 | 109.4° | 110.9° |
| H68 | C18 | H67 | 109.5° | 110.4° |
| H69 | C20 | H70 | 109.5° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O36 | C35 | C34 | C37 | 179.9° | 179.7° |
| O36 | C35 | C34 | C33 | 179.9° | 179.7° |
| O36 | C35 | C37 | C38 | 180.0° | 179.7° |
| O36 | C35 | C37 | H76 | 0.0° | 0.3° |
| O36 | C35 | C34 | H74 | 0.1° | 0.3° |
| C35 | C34 | C33 | H74 | 180.0° | 180.0° |
| C34 | C35 | C37 | C38 | 0.1° | 0.0° |
| C35 | C34 | C33 | C28 | 179.4° | 180.0° |
| C35 | C34 | C33 | C44 | 0.2° | 0.0° |
| C34 | C35 | C37 | H76 | 180.0° | 180.0° |
| C34 | C35 | O36 | H75 | 180.0° | 90.0° |
| C37 | C35 | C34 | C33 | 0.1° | 0.1° |
| C35 | C37 | C38 | H76 | 180.0° | 180.0° |
| C35 | C37 | C38 | C44 | 0.0° | 0.0° |
| C35 | C37 | C38 | C39 | 180.0° | 180.0° |
| C37 | C35 | C34 | H74 | 180.0° | 180.0° |
| C37 | C35 | O36 | H75 | 0.1° | 89.7° |
| C34 | C33 | C28 | C44 | 179.2° | 180.0° |
| C34 | C33 | C28 | C29 | 78.3° | 90.0° |
| C34 | C33 | C28 | C26 | 101.1° | 90.0° |
| C34 | C33 | C44 | C38 | 0.2° | 0.0° |
| C34 | C33 | C44 | C42 | 180.0° | 180.0° |
| C37 | C38 | C44 | C33 | 0.1° | 0.1° |
| C37 | C38 | C44 | C39 | 180.0° | 179.9° |
| C37 | C38 | C44 | C42 | 179.9° | 180.0° |
| C37 | C38 | C39 | C40 | 179.9° | 180.0° |
| C37 | C38 | C39 | H77 | 0.1° | 0.0° |
| F30 | C29 | C28 | C33 | 0.3° | 0.0° |
| F30 | C29 | C28 | C31 | 180.0° | 178.7° |
| F30 | C29 | C28 | C26 | 179.6° | 180.0° |
| F30 | C29 | C31 | C32 | 179.9° | 179.5° |
| F30 | C29 | C31 | H73 | 0.1° | 0.5° |
| C33 | C28 | C29 | C26 | 179.4° | 180.0° |
| C33 | C28 | C29 | C31 | 179.7° | 178.7° |
| C28 | C33 | C44 | C38 | 179.4° | 180.0° |
| C28 | C33 | C44 | C42 | 0.8° | 0.0° |
| C33 | C28 | C26 | F27 | 0.5° | 0.0° |
| C33 | C28 | C26 | C25 | 179.8° | 179.9° |
| C28 | C33 | C34 | H74 | 0.6° | 0.0° |
| C44 | C33 | C28 | C29 | 102.5° | 90.0° |
| C44 | C33 | C28 | C26 | 78.1° | 90.0° |
| C33 | C44 | C38 | C42 | 179.8° | 180.0° |
| C33 | C44 | C38 | C39 | 179.9° | 180.0° |
| C33 | C44 | C42 | CL43 | 0.3° | 0.1° |
| C33 | C44 | C42 | C41 | 179.9° | 179.9° |
| C44 | C33 | C34 | H74 | 179.8° | 180.0° |
| C28 | C29 | C31 | C32 | 0.1° | 1.8° |
| C29 | C28 | C26 | F27 | 180.0° | 180.0° |
| C29 | C28 | C26 | C25 | 0.4° | 0.0° |
| C28 | C29 | C31 | H73 | 179.9° | 179.2° |
| C31 | C29 | C28 | C26 | 0.4° | 1.3° |
| C29 | C31 | C32 | H73 | 180.0° | 179.0° |
| C29 | C31 | C32 | C25 | 0.2° | 1.1° |
| C29 | C31 | C32 | C10 | 180.0° | 179.0° |
| C28 | C26 | F27 | C25 | 179.7° | 179.9° |
| C28 | C26 | C25 | C32 | 0.1° | 0.6° |
| C28 | C26 | C25 | N24 | 179.8° | 180.0° |
| C44 | C38 | C39 | C40 | 0.1° | 0.0° |
| C38 | C44 | C42 | CL43 | 179.5° | 179.9° |
| C38 | C44 | C42 | C41 | 0.1° | 0.0° |
| C44 | C38 | C37 | H76 | 180.0° | 180.0° |
| C44 | C38 | C39 | H77 | 179.9° | 179.9° |
| C39 | C38 | C44 | C42 | 0.1° | 0.0° |
| C38 | C39 | C40 | H77 | 180.0° | 180.0° |
| C38 | C39 | C40 | C41 | 0.0° | 0.1° |
| C39 | C38 | C37 | H76 | 0.0° | 0.0° |
| C38 | C39 | C40 | H78 | 180.0° | 180.0° |
| C31 | C32 | C25 | C26 | 0.2° | 0.1° |
| C31 | C32 | C25 | C10 | 179.9° | 180.0° |
| C31 | C32 | C10 | N8 | 0.3° | 0.3° |
| C31 | C32 | C25 | N24 | 179.9° | 179.5° |
| C31 | C32 | C10 | N11 | 179.8° | 179.9° |
| C44 | C42 | CL43 | C41 | 179.6° | 179.8° |
| C44 | C42 | C41 | C40 | 0.1° | 0.1° |
| C44 | C42 | C41 | H79 | 179.9° | 180.0° |
| F27 | C26 | C25 | C32 | 179.8° | 179.3° |
| F27 | C26 | C25 | N24 | 0.2° | 0.1° |
| C26 | C25 | C32 | N24 | 179.9° | 179.4° |
| C26 | C25 | C32 | C10 | 180.0° | 179.8° |
| C26 | C25 | N24 | C12 | 179.9° | 180.0° |
| C25 | C32 | C10 | N8 | 179.9° | 179.8° |
| C25 | C32 | C10 | N11 | 0.1° | 0.0° |
| C32 | C25 | N24 | C12 | 0.1° | 0.7° |
| C25 | C32 | C31 | H73 | 179.8° | 180.0° |
| C32 | C10 | N8 | C7 | 160.2° | 55.8° |
| C32 | C10 | N8 | N11 | 180.0° | 179.8° |
| C32 | C10 | N8 | C9 | 53.5° | 176.5° |
| C10 | C32 | C25 | N24 | 0.0° | 0.4° |
| C32 | C10 | N11 | C12 | 0.1° | 0.2° |
| C10 | C32 | C31 | H73 | 0.0° | 0.0° |
| C7 | N8 | C10 | C9 | 146.3° | 127.7° |
| N8 | C7 | C6 | H58 | 121.2° | 119.8° |
| N8 | C7 | C6 | H57 | 121.2° | 120.0° |
| C7 | N8 | C10 | N11 | 19.9° | 124.0° |
| C7 | N8 | C9 | C2 | 68.1° | 41.7° |
| N8 | C7 | C6 | N5 | 35.8° | 78.7° |
| N8 | C7 | C6 | H56 | 156.5° | 41.9° |
| N8 | C7 | C6 | H55 | 85.0° | 160.6° |
| N8 | C7 | H58 | H57 | 116.2° | 120.4° |
| C7 | N8 | C9 | H60 | 170.8° | 162.4° |
| C7 | N8 | C9 | H59 | 53.1° | 79.1° |
| C10 | N8 | C7 | C6 | 62.5° | 139.7° |
| C10 | N8 | C9 | C2 | 80.7° | 167.8° |
| N8 | C10 | N11 | C12 | 179.9° | 180.0° |
| C10 | N8 | C7 | H58 | 176.3° | 100.6° |
| C10 | N8 | C7 | H57 | 58.7° | 19.7° |
| C10 | N8 | C9 | H60 | 40.5° | 71.4° |
| C10 | N8 | C9 | H59 | 158.1° | 47.0° |
| C9 | N8 | C7 | C6 | 85.2° | 94.2° |
| C9 | N8 | C10 | N11 | 126.5° | 3.7° |
| N8 | C9 | C2 | H60 | 121.2° | 120.8° |
| N8 | C9 | C2 | H59 | 121.2° | 120.7° |
| N8 | C9 | C2 | C1 | 172.2° | 162.1° |
| N8 | C9 | C2 | C4 | 48.6° | 41.5° |
| N8 | C9 | C2 | O3 | 72.2° | 79.2° |
| C9 | N8 | C7 | H58 | 36.0° | 25.5° |
| C9 | N8 | C7 | H57 | 153.5° | 145.9° |
| N8 | C9 | H60 | H59 | 116.3° | 118.5° |
| C7 | C6 | N5 | H56 | 120.7° | 120.6° |
| C7 | C6 | N5 | H55 | 120.7° | 120.7° |
| C7 | C6 | N5 | C4 | 46.2° | 61.8° |
| C7 | C6 | H56 | H55 | 117.6° | 118.7° |
| C6 | C7 | H58 | H57 | 116.1° | 120.3° |
| C7 | C6 | N5 | H45 | 167.2° | 171.9° |
| C39 | C40 | C41 | C42 | 0.0° | 0.1° |
| C39 | C40 | C41 | H78 | 180.0° | 180.0° |
| C39 | C40 | C41 | H79 | 180.0° | 179.9° |
| C25 | N24 | C12 | N11 | 0.2° | 0.5° |
| C25 | N24 | C12 | O13 | 179.8° | 179.5° |
| C10 | N11 | C12 | N24 | 0.1° | 0.0° |
| C10 | N11 | C12 | O13 | 179.9° | 180.0° |
| C9 | C2 | C1 | C4 | 127.5° | 122.6° |
| C9 | C2 | C1 | O3 | 117.6° | 118.7° |
| C9 | C2 | C4 | O3 | 122.2° | 120.6° |
| C9 | C2 | C4 | N5 | 65.6° | 92.6° |
| C9 | C2 | C1 | H51 | 180.0° | 177.5° |
| C9 | C2 | C1 | H49 | 60.0° | 57.4° |
| C9 | C2 | C1 | H50 | 60.0° | 62.6° |
| C9 | C2 | O3 | H52 | 180.0° | 178.7° |
| C9 | C2 | C4 | H54 | 174.0° | 147.7° |
| C9 | C2 | C4 | H53 | 54.8° | 27.3° |
| C2 | C9 | H60 | H59 | 116.3° | 118.6° |
| N24 | C12 | N11 | O13 | 179.9° | 180.0° |
| N24 | C12 | O13 | C14 | 175.0° | 0.0° |
| N19 | C18 | C17 | H68 | 119.0° | 118.8° |
| N19 | C18 | C17 | H67 | 119.0° | 118.8° |
| C18 | N19 | C20 | C15 | 118.1° | 118.1° |
| C18 | N19 | C20 | C21 | 90.2° | 142.3° |
| N19 | C18 | C17 | C16 | 44.0° | 37.7° |
| C18 | N19 | C15 | C14 | 124.2° | 118.5° |
| C18 | N19 | C15 | C16 | 4.4° | 2.6° |
| C18 | N19 | C15 | C23 | 114.4° | 119.9° |
| N19 | C18 | C17 | H66 | 75.0° | 80.4° |
| N19 | C18 | C17 | H65 | 162.9° | 155.8° |
| N19 | C18 | H68 | H67 | 122.7° | 122.4° |
| C18 | N19 | C20 | H69 | 28.8° | 99.3° |
| C18 | N19 | C20 | H70 | 150.8° | 23.1° |
| C17 | C18 | N19 | C20 | 149.0° | 92.7° |
| C17 | C18 | N19 | C15 | 29.9° | 25.4° |
| C18 | C17 | C16 | H66 | 119.0° | 118.1° |
| C18 | C17 | C16 | H65 | 119.0° | 118.1° |
| C18 | C17 | C16 | C15 | 41.3° | 35.3° |
| C18 | C17 | C16 | H63 | 160.5° | 153.7° |
| C18 | C17 | C16 | H64 | 77.9° | 83.1° |
| C18 | C17 | H66 | H65 | 122.9° | 123.9° |
| C17 | C18 | H68 | H67 | 122.7° | 122.4° |
| N11 | C12 | O13 | C14 | 4.9° | 180.0° |
| N19 | C20 | C21 | H69 | 119.0° | 118.5° |
| N19 | C20 | C21 | H70 | 119.0° | 118.9° |
| C20 | N19 | C15 | C14 | 113.7° | 122.5° |
| C20 | N19 | C15 | C16 | 126.5° | 116.4° |
| C20 | N19 | C15 | C23 | 7.7° | 1.0° |
| N19 | C20 | C21 | F22 | 79.1° | 155.3° |
| N19 | C20 | C21 | C23 | 37.5° | 37.5° |
| N19 | C20 | C21 | H48 | 156.7° | 80.5° |
| C20 | N19 | C18 | H68 | 92.0° | 26.1° |
| C20 | N19 | C18 | H67 | 29.9° | 148.5° |
| N19 | C20 | H69 | H70 | 122.9° | 122.3° |
| C15 | N19 | C20 | C21 | 27.9° | 24.2° |
| N19 | C15 | C16 | C17 | 21.9° | 21.1° |
| N19 | C15 | C14 | O13 | 65.9° | 180.0° |
| N19 | C15 | C14 | C16 | 114.0° | 119.0° |
| N19 | C15 | C14 | C23 | 116.7° | 119.8° |
| N19 | C15 | C16 | C23 | 112.5° | 116.6° |
| N19 | C15 | C23 | C21 | 15.6° | 23.1° |
| N19 | C15 | C14 | H61 | 174.3° | 60.0° |
| N19 | C15 | C14 | H62 | 54.0° | 60.0° |
| N19 | C15 | C16 | H63 | 141.1° | 139.5° |
| N19 | C15 | C16 | H64 | 97.3° | 97.5° |
| N19 | C15 | C23 | H71 | 103.7° | 141.5° |
| N19 | C15 | C23 | H72 | 135.0° | 95.3° |
| C15 | N19 | C18 | H68 | 149.0° | 144.2° |
| C15 | N19 | C18 | H67 | 89.1° | 93.4° |
| C15 | N19 | C20 | H69 | 146.9° | 142.7° |
| C15 | N19 | C20 | H70 | 91.1° | 95.0° |
| C12 | O13 | C14 | C15 | 165.1° | 180.0° |
| C12 | O13 | C14 | H61 | 75.0° | 60.1° |
| C12 | O13 | C14 | H62 | 45.3° | 60.0° |
| CL43 | C42 | C41 | C40 | 179.5° | 180.0° |
| CL43 | C42 | C41 | H79 | 0.5° | 0.1° |
| C42 | C41 | C40 | H79 | 180.0° | 179.9° |
| C42 | C41 | C40 | H78 | 180.0° | 179.9° |
| C20 | C21 | C23 | C15 | 33.0° | 36.1° |
| C20 | C21 | F22 | C23 | 113.5° | 111.6° |
| C20 | C21 | F22 | H48 | 123.0° | 124.5° |
| C20 | C21 | C23 | H48 | 119.3° | 118.4° |
| C20 | C21 | C23 | H71 | 86.3° | 154.5° |
| C20 | C21 | C23 | H72 | 152.3° | 82.3° |
| C21 | C20 | H69 | H70 | 122.8° | 123.0° |
| C17 | C16 | C15 | C14 | 96.8° | 142.2° |
| C17 | C16 | C15 | H63 | 119.2° | 118.4° |
| C17 | C16 | C15 | H64 | 119.2° | 118.6° |
| C17 | C16 | C15 | C23 | 134.4° | 95.5° |
| C17 | C16 | H63 | H64 | 122.5° | 123.2° |
| C16 | C17 | H66 | H65 | 123.0° | 123.9° |
| C16 | C17 | C18 | H68 | 163.0° | 156.5° |
| C16 | C17 | C18 | H67 | 75.1° | 81.1° |
| C6 | N5 | C4 | C2 | 89.1° | 79.9° |
| C6 | N5 | C4 | H45 | 121.0° | 126.3° |
| N5 | C6 | H56 | H55 | 117.7° | 118.7° |
| N5 | C6 | C7 | H58 | 85.4° | 41.0° |
| N5 | C6 | C7 | H57 | 157.0° | 161.3° |
| C6 | N5 | C4 | H54 | 150.5° | 160.4° |
| C6 | N5 | C4 | H53 | 31.3° | 39.8° |
| C41 | C40 | C39 | H77 | 180.0° | 180.0° |
| O13 | C14 | C15 | H61 | 119.9° | 120.0° |
| O13 | C14 | C15 | H62 | 119.9° | 120.0° |
| O13 | C14 | C15 | C16 | 179.9° | 61.0° |
| O13 | C14 | C15 | C23 | 50.9° | 60.2° |
| O13 | C14 | H61 | H62 | 120.3° | 120.1° |
| C14 | C15 | C16 | C23 | 128.7° | 122.2° |
| C14 | C15 | C23 | C21 | 135.8° | 98.5° |
| C15 | C14 | H61 | H62 | 120.4° | 120.0° |
| C14 | C15 | C16 | H63 | 22.4° | 99.3° |
| C14 | C15 | C16 | H64 | 144.0° | 23.6° |
| C14 | C15 | C23 | H71 | 16.5° | 19.9° |
| C14 | C15 | C23 | H72 | 104.9° | 143.2° |
| C1 | C2 | C4 | O3 | 114.6° | 118.7° |
| C1 | C2 | C4 | N5 | 171.2° | 146.8° |
| C2 | C1 | H51 | H49 | 120.0° | 120.0° |
| C2 | C1 | H51 | H50 | 120.0° | 120.0° |
| C2 | C1 | H49 | H50 | 120.0° | 120.0° |
| C1 | C2 | O3 | H52 | 62.9° | 60.0° |
| C1 | C2 | C4 | H54 | 50.8° | 27.1° |
| C1 | C2 | C4 | H53 | 68.4° | 93.3° |
| C1 | C2 | C9 | H60 | 66.6° | 41.4° |
| C1 | C2 | C9 | H59 | 51.0° | 77.1° |
| C2 | C4 | N5 | H54 | 120.4° | 119.7° |
| C2 | C4 | N5 | H53 | 120.4° | 119.8° |
| C4 | C2 | C1 | H51 | 52.5° | 60.0° |
| C4 | C2 | C1 | H49 | 172.5° | 180.0° |
| C4 | C2 | C1 | H50 | 67.5° | 60.0° |
| C4 | C2 | O3 | H52 | 53.7° | 58.7° |
| C2 | C4 | H54 | H53 | 118.8° | 120.4° |
| C4 | C2 | C9 | H60 | 169.8° | 79.3° |
| C4 | C2 | C9 | H59 | 72.6° | 162.2° |
| C2 | C4 | N5 | H45 | 149.9° | 153.8° |
| O3 | C2 | C4 | N5 | 56.6° | 28.0° |
| O3 | C2 | C1 | H51 | 62.4° | 58.8° |
| O3 | C2 | C1 | H49 | 57.5° | 61.3° |
| O3 | C2 | C1 | H50 | 177.6° | 178.7° |
| O3 | C2 | C4 | H54 | 63.9° | 91.7° |
| O3 | C2 | C4 | H53 | 177.0° | 147.9° |
| O3 | C2 | C9 | H60 | 49.0° | 160.1° |
| O3 | C2 | C9 | H59 | 166.6° | 41.6° |
| C16 | C15 | C23 | C21 | 95.7° | 139.3° |
| C16 | C15 | C14 | H61 | 60.3° | 179.0° |
| C16 | C15 | C14 | H62 | 60.0° | 59.0° |
| C15 | C16 | H63 | H64 | 122.4° | 123.0° |
| C16 | C15 | C23 | H71 | 145.1° | 102.3° |
| C16 | C15 | C23 | H72 | 23.7° | 20.9° |
| C15 | C16 | C17 | H66 | 77.7° | 82.8° |
| C15 | C16 | C17 | H65 | 160.3° | 153.4° |
| C15 | C23 | C21 | F22 | 83.0° | 153.9° |
| C15 | C23 | C21 | H71 | 119.3° | 118.4° |
| C15 | C23 | C21 | H72 | 119.3° | 118.4° |
| C23 | C15 | C14 | H61 | 69.0° | 59.8° |
| C23 | C15 | C14 | H62 | 170.7° | 179.8° |
| C23 | C15 | C16 | H63 | 106.4° | 22.9° |
| C23 | C15 | C16 | H64 | 15.3° | 145.9° |
| C15 | C23 | C21 | H48 | 152.3° | 82.3° |
| C15 | C23 | H71 | H72 | 122.0° | 123.2° |
| C4 | N5 | C6 | H56 | 74.5° | 58.8° |
| C4 | N5 | C6 | H55 | 166.9° | 177.5° |
| N5 | C4 | H54 | H53 | 118.8° | 120.7° |
| F22 | C21 | C23 | H48 | 124.6° | 123.8° |
| F22 | C21 | C23 | H71 | 157.6° | 87.6° |
| F22 | C21 | C23 | H72 | 36.3° | 35.6° |
| F22 | C21 | C20 | H69 | 39.9° | 86.2° |
| F22 | C21 | C20 | H70 | 161.9° | 36.5° |
| C21 | C23 | H71 | H72 | 122.0° | 123.1° |
| C23 | C21 | C20 | H69 | 156.5° | 156.0° |
| C23 | C21 | C20 | H70 | 81.5° | 81.3° |
| H51 | C1 | H49 | H50 | 120.0° | 120.0° |
| H56 | C6 | C7 | H58 | 35.3° | 161.6° |
| H56 | C6 | C7 | H57 | 82.2° | 78.1° |
| H56 | C6 | N5 | H45 | 46.5° | 67.4° |
| H55 | C6 | C7 | H58 | 153.8° | 79.7° |
| H55 | C6 | C7 | H57 | 36.2° | 40.6° |
| H55 | C6 | N5 | H45 | 72.1° | 51.3° |
| H63 | C16 | C17 | H66 | 41.5° | 35.7° |
| H63 | C16 | C17 | H65 | 80.6° | 88.1° |
| H64 | C16 | C17 | H66 | 163.2° | 158.8° |
| H64 | C16 | C17 | H65 | 41.1° | 35.0° |
| H48 | C21 | C23 | H71 | 33.0° | 36.2° |
| H48 | C21 | C23 | H72 | 88.4° | 159.4° |
| H48 | C21 | C20 | H69 | 84.2° | 38.0° |
| H48 | C21 | C20 | H70 | 37.7° | 160.7° |
| H77 | C39 | C40 | H78 | 0.0° | 0.0° |
| H78 | C40 | C41 | H79 | 0.0° | 0.0° |
| H54 | C4 | N5 | H45 | 29.5° | 34.1° |
| H53 | C4 | N5 | H45 | 89.7° | 86.5° |
| H66 | C17 | C18 | H68 | 44.0° | 38.4° |
| H66 | C17 | C18 | H67 | 165.9° | 160.8° |
| H65 | C17 | C18 | H68 | 78.0° | 85.4° |
| H65 | C17 | C18 | H67 | 43.9° | 37.0° |
