A4E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N39 | C38 | sing | 1.47Å | 1.49Å | |
| N39 | C2 | sing | 1.47Å | 1.50Å | |
| C1 | C2 | sing | 1.53Å | 1.52Å | |
| C38 | C29 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C29 | C30 | sing | 1.53Å | 1.54Å | |
| C29 | N4 | sing | 1.47Å | 1.48Å | |
| C3 | N4 | sing | 1.47Å | 1.47Å | |
| C30 | N31 | sing | 1.47Å | 1.47Å | |
| N4 | C5 | sing | 1.47Å | 1.47Å | |
| N31 | C32 | sing | 1.47Å | 1.47Å | |
| N31 | C36 | sing | 1.47Å | 1.49Å | |
| C32 | C33 | sing | 1.53Å | 1.52Å | |
| C5 | C6 | sing | 1.51Å | 1.52Å | |
| C36 | C37 | sing | 1.53Å | 1.53Å | |
| C36 | C35 | sing | 1.53Å | 1.53Å | |
| O7 | C6 | doub | 1.21Å | 1.23Å | |
| C6 | N8 | sing | 1.35Å | 1.39Å | |
| C33 | O34 | sing | 1.43Å | 1.43Å | |
| O34 | C35 | sing | 1.43Å | 1.43Å | |
| N8 | C9 | sing | 1.47Å | 1.48Å | |
| N8 | C28 | sing | 1.40Å | 1.42Å | |
| C9 | C10 | sing | 1.54Å | 1.54Å | |
| C27 | C28 | doub | 1.40Å | 1.38Å | Aromatic |
| C27 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C28 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C26 | C25 | doub | 1.38Å | 1.38Å | Aromatic |
| C26 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | C23 | sing | 1.38Å | 1.36Å | Aromatic |
| C19 | C18 | sing | 1.51Å | 1.51Å | |
| C19 | C20 | sing | 1.51Å | 1.51Å | |
| C10 | C13 | sing | 1.51Å | 1.52Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C10 | C12 | sing | 1.53Å | 1.54Å | |
| C18 | C15 | doub | 1.38Å | 1.45Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | N14 | doub | 1.32Å | 1.30Å | Aromatic |
| C23 | F24 | sing | 1.35Å | 1.36Å | |
| C23 | C22 | doub | 1.38Å | 1.36Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | N14 | sing | 1.32Å | 1.34Å | Aromatic |
| C15 | C16 | sing | 1.51Å | 1.51Å | |
| C16 | O17 | sing | 1.43Å | 1.42Å | |
| C1 | H42 | sing | 1.09Å | 1.10Å | |
| C1 | H41 | sing | 1.09Å | 1.10Å | |
| C1 | H40 | sing | 1.09Å | 1.10Å | |
| C2 | H43 | sing | 1.09Å | 1.10Å | |
| C3 | H45 | sing | 1.09Å | 1.10Å | |
| C3 | H44 | sing | 1.09Å | 1.10Å | |
| C5 | H46 | sing | 1.09Å | 1.10Å | |
| C5 | H47 | sing | 1.09Å | 1.10Å | |
| C11 | H50 | sing | 1.09Å | 1.10Å | |
| C11 | H51 | sing | 1.09Å | 1.10Å | |
| C11 | H52 | sing | 1.09Å | 1.10Å | |
| C12 | H53 | sing | 1.09Å | 1.10Å | |
| C12 | H54 | sing | 1.09Å | 1.10Å | |
| C12 | H55 | sing | 1.09Å | 1.10Å | |
| C16 | H56 | sing | 1.09Å | 1.10Å | |
| C16 | H57 | sing | 1.09Å | 1.10Å | |
| O17 | H58 | sing | 0.97Å | 0.95Å | |
| C19 | H59 | sing | 1.09Å | 1.10Å | |
| C19 | H60 | sing | 1.09Å | 1.10Å | |
| C21 | H61 | sing | 1.08Å | 1.08Å | |
| C22 | H62 | sing | 1.08Å | 1.08Å | |
| C25 | H63 | sing | 1.08Å | 1.08Å | |
| C26 | H64 | sing | 1.08Å | 1.08Å | |
| C27 | H65 | sing | 1.08Å | 1.08Å | |
| C35 | H74 | sing | 1.09Å | 1.10Å | |
| C35 | H73 | sing | 1.09Å | 1.10Å | |
| C36 | H75 | sing | 1.09Å | 1.10Å | |
| C37 | H77 | sing | 1.09Å | 1.10Å | |
| C37 | H78 | sing | 1.09Å | 1.10Å | |
| C37 | H76 | sing | 1.09Å | 1.10Å | |
| C38 | H80 | sing | 1.09Å | 1.10Å | |
| C38 | H79 | sing | 1.09Å | 1.10Å | |
| C9 | H49 | sing | 1.09Å | 1.10Å | |
| C9 | H48 | sing | 1.09Å | 1.10Å | |
| C29 | H66 | sing | 1.09Å | 1.10Å | |
| C30 | H67 | sing | 1.09Å | 1.10Å | |
| C30 | H68 | sing | 1.09Å | 1.10Å | |
| C32 | H70 | sing | 1.09Å | 1.10Å | |
| C32 | H69 | sing | 1.09Å | 1.10Å | |
| C33 | H71 | sing | 1.09Å | 1.10Å | |
| C33 | H72 | sing | 1.09Å | 1.10Å | |
| N39 | H82 | sing | 1.01Å | 1.00Å | |
| N39 | H81 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C38 | N39 | C2 | 112.9° | 109.5° |
| N39 | C38 | C29 | 110.5° | 109.5° |
| N39 | C38 | H80 | 109.2° | 109.5° |
| N39 | C38 | H79 | 109.2° | 109.5° |
| C38 | N39 | H82 | 108.6° | 109.5° |
| C38 | N39 | H81 | 108.6° | 109.5° |
| N39 | C2 | C1 | 109.4° | 109.5° |
| N39 | C2 | C3 | 108.9° | 109.4° |
| N39 | C2 | H43 | 109.0° | 109.5° |
| C2 | N39 | H82 | 108.6° | 109.4° |
| C2 | N39 | H81 | 108.6° | 109.5° |
| C1 | C2 | C3 | 112.2° | 109.5° |
| C2 | C1 | H42 | 109.5° | 109.5° |
| C2 | C1 | H41 | 109.5° | 109.5° |
| C2 | C1 | H40 | 109.5° | 109.5° |
| C1 | C2 | H43 | 108.7° | 109.5° |
| C38 | C29 | C30 | 110.7° | 109.5° |
| C38 | C29 | N4 | 108.4° | 109.3° |
| C29 | C38 | H80 | 109.2° | 109.5° |
| C29 | C38 | H79 | 109.2° | 109.5° |
| C38 | C29 | H66 | 107.0° | 109.5° |
| C2 | C3 | N4 | 113.0° | 109.4° |
| C3 | C2 | H43 | 108.6° | 109.4° |
| C2 | C3 | H45 | 108.6° | 109.5° |
| C2 | C3 | H44 | 108.6° | 109.5° |
| C30 | C29 | N4 | 115.9° | 109.5° |
| C29 | C30 | N31 | 114.5° | 109.5° |
| C30 | C29 | H66 | 106.9° | 109.5° |
| C29 | C30 | H67 | 108.2° | 109.5° |
| C29 | C30 | H68 | 108.2° | 109.4° |
| C29 | N4 | C3 | 116.1° | 110.8° |
| C29 | N4 | C5 | 116.4° | 111.0° |
| N4 | C29 | H66 | 107.6° | 109.5° |
| C3 | N4 | C5 | 111.0° | 111.0° |
| N4 | C3 | H45 | 108.6° | 109.5° |
| N4 | C3 | H44 | 108.6° | 109.5° |
| C30 | N31 | C32 | 111.2° | 111.0° |
| C30 | N31 | C36 | 113.9° | 111.0° |
| N31 | C30 | H67 | 108.2° | 109.5° |
| N31 | C30 | H68 | 108.2° | 109.5° |
| N4 | C5 | C6 | 115.4° | 109.4° |
| N4 | C5 | H46 | 108.0° | 109.5° |
| N4 | C5 | H47 | 108.0° | 109.5° |
| C32 | N31 | C36 | 112.6° | 110.7° |
| N31 | C32 | C33 | 111.0° | 109.2° |
| N31 | C32 | H70 | 109.1° | 109.6° |
| N31 | C32 | H69 | 109.1° | 109.5° |
| N31 | C36 | C37 | 114.9° | 109.5° |
| N31 | C36 | C35 | 110.9° | 109.3° |
| N31 | C36 | H75 | 107.2° | 109.5° |
| C32 | C33 | O34 | 111.0° | 109.3° |
| C33 | C32 | H70 | 109.1° | 109.5° |
| C33 | C32 | H69 | 109.1° | 109.5° |
| C32 | C33 | H71 | 109.1° | 109.5° |
| C32 | C33 | H72 | 109.1° | 109.5° |
| C5 | C6 | O7 | 121.0° | 120.0° |
| C5 | C6 | N8 | 117.0° | 120.0° |
| C6 | C5 | H46 | 107.9° | 109.5° |
| C6 | C5 | H47 | 108.0° | 109.5° |
| C37 | C36 | C35 | 109.8° | 109.5° |
| C37 | C36 | H75 | 106.8° | 109.5° |
| C36 | C37 | H77 | 109.5° | 109.5° |
| C36 | C37 | H78 | 109.5° | 109.4° |
| C36 | C37 | H76 | 109.4° | 109.5° |
| C36 | C35 | O34 | 111.3° | 109.3° |
| C36 | C35 | H74 | 109.0° | 109.5° |
| C36 | C35 | H73 | 109.0° | 109.5° |
| C35 | C36 | H75 | 106.7° | 109.5° |
| O7 | C6 | N8 | 121.9° | 120.0° |
| C6 | N8 | C9 | 122.9° | 125.0° |
| C6 | N8 | C28 | 128.3° | 125.0° |
| C33 | O34 | C35 | 110.0° | 113.7° |
| O34 | C33 | H71 | 109.1° | 109.5° |
| O34 | C33 | H72 | 109.1° | 109.5° |
| O34 | C35 | H74 | 109.0° | 109.5° |
| O34 | C35 | H73 | 109.0° | 109.5° |
| C9 | N8 | C28 | 108.7° | 110.0° |
| N8 | C9 | C10 | 104.0° | 105.2° |
| N8 | C9 | H49 | 110.8° | 110.3° |
| N8 | C9 | H48 | 110.8° | 110.3° |
| N8 | C28 | C27 | 130.5° | 129.7° |
| N8 | C28 | C13 | 109.2° | 111.8° |
| C9 | C10 | C13 | 101.9° | 104.6° |
| C9 | C10 | C11 | 111.6° | 110.4° |
| C9 | C10 | C12 | 110.9° | 110.5° |
| C10 | C9 | H49 | 110.8° | 110.2° |
| C10 | C9 | H48 | 110.8° | 110.3° |
| C28 | C27 | C18 | 117.9° | 118.7° |
| C27 | C28 | C13 | 120.3° | 118.5° |
| C28 | C27 | H65 | 121.1° | 120.7° |
| C27 | C18 | C19 | 119.4° | 120.4° |
| C27 | C18 | C15 | 117.6° | 119.3° |
| C18 | C27 | H65 | 121.0° | 120.6° |
| C28 | C13 | C10 | 110.5° | 108.4° |
| C28 | C13 | N14 | 123.4° | 120.9° |
| C25 | C26 | C20 | 120.2° | 120.0° |
| C26 | C25 | C23 | 119.0° | 119.9° |
| C26 | C25 | H63 | 120.5° | 120.0° |
| C25 | C26 | H64 | 119.9° | 119.9° |
| C26 | C20 | C19 | 120.8° | 120.0° |
| C26 | C20 | C21 | 119.0° | 120.0° |
| C20 | C26 | H64 | 119.9° | 120.0° |
| C25 | C23 | F24 | 118.7° | 120.0° |
| C25 | C23 | C22 | 122.6° | 120.0° |
| C23 | C25 | H63 | 120.5° | 120.0° |
| C18 | C19 | C20 | 116.9° | 109.4° |
| C19 | C18 | C15 | 122.9° | 120.4° |
| C18 | C19 | H59 | 107.6° | 109.5° |
| C18 | C19 | H60 | 107.6° | 109.5° |
| C19 | C20 | C21 | 120.3° | 120.0° |
| C20 | C19 | H59 | 107.6° | 109.5° |
| C20 | C19 | H60 | 107.6° | 109.4° |
| C13 | C10 | C11 | 112.8° | 110.4° |
| C13 | C10 | C12 | 110.0° | 110.4° |
| C10 | C13 | N14 | 126.1° | 130.7° |
| C11 | C10 | C12 | 109.5° | 110.4° |
| C10 | C11 | H50 | 109.5° | 109.5° |
| C10 | C11 | H51 | 109.5° | 109.5° |
| C10 | C11 | H52 | 109.5° | 109.5° |
| C10 | C12 | H53 | 109.5° | 109.5° |
| C10 | C12 | H54 | 109.5° | 109.5° |
| C10 | C12 | H55 | 109.4° | 109.5° |
| C18 | C15 | N14 | 121.6° | 120.7° |
| C18 | C15 | C16 | 123.8° | 119.7° |
| C20 | C21 | C22 | 120.4° | 120.1° |
| C20 | C21 | H61 | 119.8° | 120.0° |
| C13 | N14 | C15 | 119.1° | 121.9° |
| F24 | C23 | C22 | 118.7° | 120.0° |
| C23 | C22 | C21 | 118.8° | 120.0° |
| C23 | C22 | H62 | 120.6° | 120.1° |
| C22 | C21 | H61 | 119.8° | 120.0° |
| C21 | C22 | H62 | 120.6° | 120.0° |
| N14 | C15 | C16 | 114.5° | 119.6° |
| C15 | C16 | O17 | 111.4° | 109.5° |
| C15 | C16 | H56 | 109.0° | 109.5° |
| C15 | C16 | H57 | 109.0° | 109.5° |
| O17 | C16 | H56 | 109.0° | 109.5° |
| O17 | C16 | H57 | 109.0° | 109.5° |
| C16 | O17 | H58 | 109.5° | 114.0° |
| H42 | C1 | H41 | 109.4° | 109.5° |
| H42 | C1 | H40 | 109.4° | 109.4° |
| H41 | C1 | H40 | 109.5° | 109.5° |
| H45 | C3 | H44 | 109.5° | 109.5° |
| H46 | C5 | H47 | 109.5° | 109.4° |
| H50 | C11 | H51 | 109.4° | 109.4° |
| H50 | C11 | H52 | 109.5° | 109.5° |
| H51 | C11 | H52 | 109.5° | 109.5° |
| H53 | C12 | H54 | 109.5° | 109.5° |
| H53 | C12 | H55 | 109.5° | 109.5° |
| H54 | C12 | H55 | 109.5° | 109.5° |
| H56 | C16 | H57 | 109.4° | 109.5° |
| H59 | C19 | H60 | 109.5° | 109.5° |
| H74 | C35 | H73 | 109.5° | 109.5° |
| H77 | C37 | H78 | 109.5° | 109.4° |
| H77 | C37 | H76 | 109.5° | 109.5° |
| H78 | C37 | H76 | 109.5° | 109.4° |
| H80 | C38 | H79 | 109.4° | 109.4° |
| H49 | C9 | H48 | 109.5° | 110.3° |
| H67 | C30 | H68 | 109.5° | 109.4° |
| H70 | C32 | H69 | 109.5° | 109.6° |
| H71 | C33 | H72 | 109.4° | 109.5° |
| H82 | N39 | H81 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C38 | N39 | C2 | H82 | 120.5° | 120.0° |
| C38 | N39 | C2 | H81 | 120.5° | 120.1° |
| C38 | N39 | C2 | C1 | 178.4° | 179.3° |
| N39 | C38 | C29 | H80 | 120.2° | 120.0° |
| N39 | C38 | C29 | H79 | 120.2° | 120.0° |
| C38 | N39 | C2 | C3 | 55.4° | 60.8° |
| N39 | C38 | C29 | C30 | 176.1° | 179.2° |
| N39 | C38 | C29 | N4 | 55.7° | 59.2° |
| C38 | N39 | C2 | H43 | 62.9° | 59.2° |
| N39 | C38 | H80 | H79 | 119.5° | 120.0° |
| N39 | C38 | C29 | H66 | 60.0° | 60.8° |
| C38 | N39 | H82 | H81 | 118.4° | 120.0° |
| N39 | C2 | C1 | C3 | 121.0° | 120.0° |
| N39 | C2 | C1 | H43 | 118.8° | 120.1° |
| C2 | N39 | C38 | C29 | 60.4° | 60.8° |
| N39 | C2 | C3 | H43 | 118.5° | 120.0° |
| N39 | C2 | C3 | N4 | 49.3° | 59.2° |
| N39 | C2 | C1 | H42 | 180.0° | 60.0° |
| N39 | C2 | C1 | H41 | 60.0° | 60.0° |
| N39 | C2 | C1 | H40 | 60.0° | 179.9° |
| N39 | C2 | C3 | H45 | 71.2° | 60.7° |
| N39 | C2 | C3 | H44 | 169.9° | 179.2° |
| C2 | N39 | C38 | H80 | 59.8° | 179.2° |
| C2 | N39 | C38 | H79 | 179.5° | 59.2° |
| C2 | N39 | H82 | H81 | 118.5° | 120.0° |
| C1 | C2 | C3 | H43 | 120.2° | 120.0° |
| C1 | C2 | C3 | N4 | 170.6° | 179.2° |
| C2 | C1 | H42 | H41 | 120.0° | 120.0° |
| C2 | C1 | H42 | H40 | 120.0° | 120.0° |
| C2 | C1 | H41 | H40 | 120.0° | 120.0° |
| C1 | C2 | C3 | H45 | 50.1° | 59.2° |
| C1 | C2 | C3 | H44 | 68.9° | 60.8° |
| C1 | C2 | N39 | H82 | 57.9° | 59.3° |
| C1 | C2 | N39 | H81 | 61.1° | 60.7° |
| C38 | C29 | C30 | N4 | 123.9° | 119.9° |
| C38 | C29 | C30 | H66 | 116.2° | 120.1° |
| C38 | C29 | N4 | H66 | 115.4° | 120.0° |
| C38 | C29 | N4 | C3 | 52.7° | 58.6° |
| C38 | C29 | C30 | N31 | 155.9° | 166.8° |
| C38 | C29 | N4 | C5 | 173.7° | 177.6° |
| C29 | C38 | H80 | H79 | 119.5° | 120.0° |
| C38 | C29 | C30 | H67 | 83.4° | 73.2° |
| C38 | C29 | C30 | H68 | 35.1° | 46.8° |
| C29 | C38 | N39 | H82 | 60.1° | 179.2° |
| C29 | C38 | N39 | H81 | 179.1° | 59.3° |
| C2 | C3 | N4 | C29 | 51.1° | 58.6° |
| C2 | C3 | N4 | H45 | 120.5° | 119.9° |
| C2 | C3 | N4 | H44 | 120.5° | 120.0° |
| C2 | C3 | N4 | C5 | 172.9° | 177.6° |
| C3 | C2 | C1 | H42 | 59.0° | 60.0° |
| C3 | C2 | C1 | H41 | 61.0° | 180.0° |
| C3 | C2 | C1 | H40 | 179.0° | 60.0° |
| C2 | C3 | H45 | H44 | 118.4° | 120.0° |
| C3 | C2 | N39 | H82 | 65.1° | 179.2° |
| C3 | C2 | N39 | H81 | 175.9° | 59.3° |
| C30 | C29 | N4 | H66 | 119.5° | 120.0° |
| C30 | C29 | N4 | C3 | 177.8° | 178.5° |
| C29 | C30 | N31 | H67 | 120.7° | 120.0° |
| C29 | C30 | N31 | H68 | 120.7° | 120.0° |
| C30 | C29 | N4 | C5 | 48.6° | 57.6° |
| C29 | C30 | N31 | C32 | 67.8° | 76.4° |
| C29 | C30 | N31 | C36 | 163.7° | 160.0° |
| C30 | C29 | C38 | H80 | 63.7° | 60.8° |
| C30 | C29 | C38 | H79 | 56.0° | 59.1° |
| C29 | C30 | H67 | H68 | 117.7° | 120.0° |
| C29 | N4 | C3 | C5 | 136.0° | 123.9° |
| N4 | C29 | C30 | N31 | 80.2° | 73.3° |
| C29 | N4 | C5 | C6 | 61.7° | 67.0° |
| C29 | N4 | C3 | H45 | 69.4° | 61.4° |
| C29 | N4 | C3 | H44 | 171.6° | 178.6° |
| C29 | N4 | C5 | H46 | 177.4° | 173.0° |
| C29 | N4 | C5 | H47 | 59.2° | 53.0° |
| N4 | C29 | C38 | H80 | 64.5° | 179.2° |
| N4 | C29 | C38 | H79 | 175.9° | 60.8° |
| N4 | C29 | C30 | H67 | 40.5° | 46.7° |
| N4 | C29 | C30 | H68 | 159.0° | 166.6° |
| C3 | N4 | C5 | C6 | 74.1° | 56.7° |
| N4 | C3 | C2 | H43 | 69.2° | 60.8° |
| N4 | C3 | H45 | H44 | 118.4° | 120.1° |
| C3 | N4 | C5 | H46 | 46.8° | 63.3° |
| C3 | N4 | C5 | H47 | 165.0° | 176.7° |
| C3 | N4 | C29 | H66 | 62.7° | 61.4° |
| C30 | N31 | C32 | C36 | 129.1° | 123.7° |
| C30 | N31 | C32 | C33 | 179.4° | 177.6° |
| C30 | N31 | C36 | C37 | 58.2° | 57.7° |
| C30 | N31 | C36 | C35 | 176.6° | 177.6° |
| C30 | N31 | C36 | H75 | 60.4° | 62.4° |
| N31 | C30 | C29 | H66 | 39.6° | 46.8° |
| N31 | C30 | H67 | H68 | 117.7° | 120.0° |
| C30 | N31 | C32 | H70 | 59.2° | 62.5° |
| C30 | N31 | C32 | H69 | 60.4° | 57.7° |
| N4 | C5 | C6 | H46 | 120.9° | 120.0° |
| N4 | C5 | C6 | H47 | 120.9° | 120.0° |
| N4 | C5 | C6 | O7 | 8.9° | 12.2° |
| N4 | C5 | C6 | N8 | 171.2° | 167.9° |
| C5 | N4 | C3 | H45 | 66.6° | 62.5° |
| C5 | N4 | C3 | H44 | 52.4° | 57.6° |
| N4 | C5 | H46 | H47 | 117.3° | 120.0° |
| C5 | N4 | C29 | H66 | 70.9° | 62.4° |
| N31 | C32 | C33 | H70 | 120.2° | 120.0° |
| N31 | C32 | C33 | H69 | 120.2° | 119.9° |
| C32 | N31 | C36 | C37 | 174.1° | 178.6° |
| C32 | N31 | C36 | C35 | 48.8° | 58.7° |
| N31 | C32 | C33 | O34 | 56.7° | 56.8° |
| C32 | N31 | C36 | H75 | 67.4° | 61.3° |
| C32 | N31 | C30 | H67 | 171.4° | 163.5° |
| C32 | N31 | C30 | H68 | 52.9° | 43.6° |
| N31 | C32 | H70 | H69 | 119.3° | 120.2° |
| N31 | C32 | C33 | H71 | 177.0° | 176.8° |
| N31 | C32 | C33 | H72 | 63.5° | 63.1° |
| C36 | N31 | C32 | C33 | 50.3° | 58.6° |
| N31 | C36 | C37 | C35 | 125.9° | 119.8° |
| N31 | C36 | C37 | H75 | 118.8° | 120.1° |
| N31 | C36 | C35 | H75 | 116.5° | 120.0° |
| N31 | C36 | C35 | O34 | 53.8° | 56.9° |
| N31 | C36 | C35 | H74 | 66.5° | 63.1° |
| N31 | C36 | C35 | H73 | 174.1° | 176.9° |
| N31 | C36 | C37 | H77 | 180.0° | 59.7° |
| N31 | C36 | C37 | H78 | 60.0° | 60.2° |
| N31 | C36 | C37 | H76 | 60.0° | 179.8° |
| C36 | N31 | C30 | H67 | 43.0° | 40.0° |
| C36 | N31 | C30 | H68 | 75.5° | 80.0° |
| C36 | N31 | C32 | H70 | 69.9° | 61.3° |
| C36 | N31 | C32 | H69 | 170.5° | 178.5° |
| C32 | C33 | O34 | H71 | 120.3° | 120.0° |
| C32 | C33 | O34 | H72 | 120.2° | 119.9° |
| C32 | C33 | O34 | C35 | 61.9° | 58.6° |
| C33 | C32 | H70 | H69 | 119.3° | 120.1° |
| C32 | C33 | H71 | H72 | 119.3° | 120.1° |
| C5 | C6 | O7 | N8 | 179.9° | 179.9° |
| C5 | C6 | N8 | C9 | 0.3° | 175.3° |
| C5 | C6 | N8 | C28 | 175.4° | 4.7° |
| C6 | C5 | H46 | H47 | 117.3° | 120.0° |
| C37 | C36 | C35 | H75 | 115.4° | 120.1° |
| C37 | C36 | C35 | O34 | 178.1° | 176.8° |
| C37 | C36 | C35 | H74 | 61.6° | 56.8° |
| C37 | C36 | C35 | H73 | 57.8° | 63.2° |
| C36 | C37 | H77 | H78 | 120.0° | 120.0° |
| C36 | C37 | H77 | H76 | 120.0° | 120.1° |
| C36 | C37 | H78 | H76 | 119.9° | 120.0° |
| C36 | C35 | O34 | C33 | 60.5° | 58.7° |
| C36 | C35 | O34 | H74 | 120.3° | 119.9° |
| C36 | C35 | O34 | H73 | 120.3° | 120.0° |
| C36 | C35 | H74 | H73 | 119.1° | 120.1° |
| C35 | C36 | C37 | H77 | 54.1° | 60.1° |
| C35 | C36 | C37 | H78 | 65.9° | 180.0° |
| C35 | C36 | C37 | H76 | 174.1° | 60.0° |
| O7 | C6 | N8 | C9 | 179.7° | 4.8° |
| O7 | C6 | N8 | C28 | 4.6° | 175.3° |
| O7 | C6 | C5 | H46 | 112.0° | 132.2° |
| O7 | C6 | C5 | H47 | 129.8° | 107.9° |
| C6 | N8 | C9 | C28 | 176.4° | 179.9° |
| C6 | N8 | C9 | C10 | 160.0° | 179.9° |
| C6 | N8 | C28 | C27 | 11.4° | 0.0° |
| C6 | N8 | C28 | C13 | 168.6° | 180.0° |
| N8 | C6 | C5 | H46 | 67.9° | 47.9° |
| N8 | C6 | C5 | H47 | 50.3° | 72.1° |
| C6 | N8 | C9 | H49 | 40.9° | 61.1° |
| C6 | N8 | C9 | H48 | 80.8° | 61.1° |
| C33 | O34 | C35 | H74 | 59.7° | 61.3° |
| C33 | O34 | C35 | H73 | 179.2° | 178.6° |
| O34 | C33 | C32 | H70 | 63.5° | 63.1° |
| O34 | C33 | C32 | H69 | 176.9° | 176.8° |
| O34 | C33 | H71 | H72 | 119.3° | 120.1° |
| O34 | C35 | H74 | H73 | 119.2° | 120.1° |
| O34 | C35 | C36 | H75 | 62.7° | 63.1° |
| C35 | O34 | C33 | H71 | 177.8° | 178.6° |
| C35 | O34 | C33 | H72 | 58.3° | 61.2° |
| N8 | C9 | C10 | H49 | 119.1° | 118.9° |
| N8 | C9 | C10 | H48 | 119.1° | 119.0° |
| C9 | N8 | C28 | C27 | 164.8° | 179.9° |
| C9 | N8 | C28 | C13 | 15.2° | 0.0° |
| N8 | C9 | C10 | C13 | 21.9° | 0.0° |
| N8 | C9 | C10 | C11 | 98.7° | 118.8° |
| N8 | C9 | C10 | C12 | 138.9° | 118.9° |
| N8 | C9 | H49 | H48 | 122.5° | 122.1° |
| C28 | N8 | C9 | C10 | 23.5° | 0.0° |
| N8 | C28 | C27 | C13 | 180.0° | 180.0° |
| N8 | C28 | C27 | C18 | 179.9° | 179.9° |
| N8 | C28 | C13 | C10 | 0.0° | 0.0° |
| N8 | C28 | C13 | N14 | 180.0° | 180.0° |
| N8 | C28 | C27 | H65 | 0.1° | 0.0° |
| C28 | N8 | C9 | H49 | 142.6° | 118.9° |
| C28 | N8 | C9 | H48 | 95.6° | 119.0° |
| C9 | C10 | C13 | C28 | 14.1° | 0.0° |
| C9 | C10 | C13 | C11 | 119.8° | 118.7° |
| C9 | C10 | C13 | C12 | 117.7° | 118.9° |
| C9 | C10 | C11 | C12 | 123.2° | 122.5° |
| C9 | C10 | C13 | N14 | 165.9° | 180.0° |
| C9 | C10 | C11 | H50 | 180.0° | 56.6° |
| C9 | C10 | C11 | H51 | 60.0° | 63.3° |
| C9 | C10 | C11 | H52 | 60.0° | 176.6° |
| C9 | C10 | C12 | H53 | 180.0° | 176.7° |
| C9 | C10 | C12 | H54 | 60.0° | 63.2° |
| C9 | C10 | C12 | H55 | 60.0° | 56.7° |
| C10 | C9 | H49 | H48 | 122.5° | 122.1° |
| C28 | C27 | C18 | H65 | 180.0° | 179.9° |
| C28 | C27 | C18 | C19 | 179.9° | 180.0° |
| C27 | C28 | C13 | C10 | 180.0° | 179.9° |
| C28 | C27 | C18 | C15 | 0.1° | 0.1° |
| C27 | C28 | C13 | N14 | 0.0° | 0.1° |
| C18 | C27 | C28 | C13 | 0.0° | 0.1° |
| C27 | C18 | C19 | C15 | 179.8° | 179.9° |
| C27 | C18 | C19 | C20 | 93.1° | 92.1° |
| C27 | C18 | C15 | N14 | 0.1° | 0.1° |
| C27 | C18 | C15 | C16 | 179.9° | 179.9° |
| C27 | C18 | C19 | H59 | 145.8° | 27.9° |
| C27 | C18 | C19 | H60 | 27.9° | 148.0° |
| C28 | C13 | C10 | N14 | 180.0° | 180.0° |
| C28 | C13 | C10 | C11 | 105.7° | 118.8° |
| C28 | C13 | C10 | C12 | 131.8° | 118.9° |
| C28 | C13 | N14 | C15 | 0.0° | 0.0° |
| C13 | C28 | C27 | H65 | 179.9° | 180.0° |
| C25 | C26 | C20 | H64 | 180.0° | 179.7° |
| C26 | C25 | C23 | H63 | 180.0° | 179.9° |
| C25 | C26 | C20 | C19 | 180.0° | 180.0° |
| C25 | C26 | C20 | C21 | 0.1° | 0.6° |
| C26 | C25 | C23 | F24 | 180.0° | 180.0° |
| C26 | C25 | C23 | C22 | 0.0° | 0.0° |
| C20 | C26 | C25 | C23 | 0.1° | 0.3° |
| C26 | C20 | C19 | C18 | 56.0° | 82.4° |
| C26 | C20 | C19 | C21 | 179.9° | 179.5° |
| C26 | C20 | C21 | C22 | 0.0° | 0.5° |
| C26 | C20 | C19 | H59 | 177.1° | 37.7° |
| C26 | C20 | C19 | H60 | 65.0° | 157.7° |
| C26 | C20 | C21 | H61 | 180.0° | 179.8° |
| C20 | C26 | C25 | H63 | 179.9° | 179.8° |
| C25 | C23 | F24 | C22 | 180.0° | 180.0° |
| C25 | C23 | C22 | C21 | 0.0° | 0.0° |
| C25 | C23 | C22 | H62 | 180.0° | 180.0° |
| C23 | C25 | C26 | H64 | 179.9° | 180.0° |
| C18 | C19 | C20 | H59 | 121.1° | 120.0° |
| C18 | C19 | C20 | H60 | 121.1° | 120.0° |
| C18 | C19 | C20 | C21 | 124.0° | 98.2° |
| C19 | C18 | C15 | N14 | 179.9° | 180.0° |
| C19 | C18 | C15 | C16 | 0.2° | 0.0° |
| C18 | C19 | H59 | H60 | 116.7° | 120.0° |
| C19 | C18 | C27 | H65 | 0.1° | 0.1° |
| C20 | C19 | C18 | C15 | 87.1° | 87.8° |
| C19 | C20 | C21 | C22 | 180.0° | 180.0° |
| C20 | C19 | H59 | H60 | 116.6° | 120.0° |
| C19 | C20 | C21 | H61 | 0.0° | 0.3° |
| C19 | C20 | C26 | H64 | 0.0° | 0.2° |
| C13 | C10 | C11 | C12 | 122.8° | 122.4° |
| C10 | C13 | N14 | C15 | 180.0° | 180.0° |
| C13 | C10 | C11 | H50 | 66.0° | 58.5° |
| C13 | C10 | C11 | H51 | 54.0° | 178.5° |
| C13 | C10 | C11 | H52 | 174.0° | 61.5° |
| C13 | C10 | C12 | H53 | 68.0° | 61.5° |
| C13 | C10 | C12 | H54 | 171.9° | 178.5° |
| C13 | C10 | C12 | H55 | 52.0° | 58.5° |
| C13 | C10 | C9 | H49 | 141.1° | 119.0° |
| C13 | C10 | C9 | H48 | 97.2° | 119.0° |
| C11 | C10 | C13 | N14 | 74.3° | 61.2° |
| C10 | C11 | H50 | H51 | 120.0° | 120.0° |
| C10 | C11 | H50 | H52 | 120.0° | 120.0° |
| C10 | C11 | H51 | H52 | 120.0° | 120.0° |
| C11 | C10 | C12 | H53 | 56.4° | 60.9° |
| C11 | C10 | C12 | H54 | 63.6° | 59.1° |
| C11 | C10 | C12 | H55 | 176.4° | 179.1° |
| C11 | C10 | C9 | H49 | 20.5° | 122.3° |
| C11 | C10 | C9 | H48 | 142.2° | 0.2° |
| C12 | C10 | C13 | N14 | 48.2° | 61.1° |
| C12 | C10 | C11 | H50 | 56.8° | 179.1° |
| C12 | C10 | C11 | H51 | 176.8° | 59.1° |
| C12 | C10 | C11 | H52 | 63.2° | 60.9° |
| C10 | C12 | H53 | H54 | 120.0° | 120.0° |
| C10 | C12 | H53 | H55 | 120.0° | 120.0° |
| C10 | C12 | H54 | H55 | 119.9° | 120.0° |
| C12 | C10 | C9 | H49 | 101.9° | 0.1° |
| C12 | C10 | C9 | H48 | 19.8° | 122.2° |
| C18 | C15 | N14 | C13 | 0.0° | 0.0° |
| C18 | C15 | N14 | C16 | 180.0° | 179.9° |
| C18 | C15 | C16 | O17 | 88.0° | 90.0° |
| C18 | C15 | C16 | H56 | 151.7° | 30.0° |
| C18 | C15 | C16 | H57 | 32.4° | 150.0° |
| C15 | C18 | C19 | H59 | 34.0° | 152.2° |
| C15 | C18 | C19 | H60 | 151.9° | 32.2° |
| C15 | C18 | C27 | H65 | 179.9° | 180.0° |
| C20 | C21 | C22 | C23 | 0.0° | 0.3° |
| C20 | C21 | C22 | H61 | 180.0° | 179.7° |
| C21 | C20 | C19 | H59 | 3.0° | 141.8° |
| C21 | C20 | C19 | H60 | 114.9° | 21.8° |
| C20 | C21 | C22 | H62 | 180.0° | 179.7° |
| C21 | C20 | C26 | H64 | 179.9° | 179.7° |
| C13 | N14 | C15 | C16 | 180.0° | 180.0° |
| F24 | C23 | C22 | C21 | 180.0° | 180.0° |
| F24 | C23 | C22 | H62 | 0.0° | 0.0° |
| F24 | C23 | C25 | H63 | 0.0° | 0.1° |
| C23 | C22 | C21 | H62 | 180.0° | 180.0° |
| C23 | C22 | C21 | H61 | 180.0° | 180.0° |
| C22 | C23 | C25 | H63 | 179.9° | 179.9° |
| N14 | C15 | C16 | O17 | 92.0° | 90.0° |
| N14 | C15 | C16 | H56 | 28.3° | 150.0° |
| N14 | C15 | C16 | H57 | 147.7° | 30.0° |
| C15 | C16 | O17 | H56 | 120.3° | 120.0° |
| C15 | C16 | O17 | H57 | 120.3° | 120.0° |
| C15 | C16 | H56 | H57 | 119.1° | 120.0° |
| C15 | C16 | O17 | H58 | 180.0° | 180.0° |
| O17 | C16 | H56 | H57 | 119.1° | 120.0° |
| H42 | C1 | H41 | H40 | 119.9° | 120.0° |
| H42 | C1 | C2 | H43 | 61.2° | 179.9° |
| H41 | C1 | C2 | H43 | 178.8° | 60.1° |
| H40 | C1 | C2 | H43 | 58.8° | 60.0° |
| H43 | C2 | C3 | H45 | 170.3° | 179.2° |
| H43 | C2 | C3 | H44 | 51.3° | 59.2° |
| H43 | C2 | N39 | H82 | 176.6° | 60.8° |
| H43 | C2 | N39 | H81 | 57.6° | 179.3° |
| H50 | C11 | H51 | H52 | 120.0° | 120.0° |
| H53 | C12 | H54 | H55 | 120.0° | 120.0° |
| H56 | C16 | O17 | H58 | 59.7° | 60.0° |
| H57 | C16 | O17 | H58 | 59.7° | 60.0° |
| H61 | C21 | C22 | H62 | 0.0° | 0.0° |
| H63 | C25 | C26 | H64 | 0.1° | 0.1° |
| H74 | C35 | C36 | H75 | 177.0° | 176.9° |
| H73 | C35 | C36 | H75 | 57.5° | 56.9° |
| H75 | C36 | C37 | H77 | 61.2° | 179.8° |
| H75 | C36 | C37 | H78 | 178.7° | 59.9° |
| H75 | C36 | C37 | H76 | 58.8° | 60.1° |
| H77 | C37 | H78 | H76 | 120.0° | 120.0° |
| H80 | C38 | C29 | H66 | 179.8° | 59.2° |
| H80 | C38 | N39 | H82 | 179.7° | 59.2° |
| H80 | C38 | N39 | H81 | 60.7° | 60.7° |
| H79 | C38 | C29 | H66 | 60.2° | 179.2° |
| H79 | C38 | N39 | H82 | 60.0° | 60.7° |
| H79 | C38 | N39 | H81 | 59.0° | 179.3° |
| H66 | C29 | C30 | H67 | 160.4° | 166.8° |
| H66 | C29 | C30 | H68 | 81.1° | 73.3° |
| H70 | C32 | C33 | H71 | 56.8° | 56.9° |
| H70 | C32 | C33 | H72 | 176.2° | 177.0° |
| H69 | C32 | C33 | H71 | 62.8° | 63.2° |
| H69 | C32 | C33 | H72 | 56.7° | 56.9° |
