Y3K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.59Å | |
| C1 | N7 | sing | 1.47Å | 1.49Å | |
| C2 | C3 | sing | 1.50Å | 1.55Å | |
| C3 | C4 | sing | 1.59Å | 1.58Å | |
| C3 | C29 | sing | 1.51Å | 1.52Å | |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| C4 | C27 | sing | 1.57Å | 1.54Å | |
| C5 | C6 | sing | 1.51Å | 1.52Å | |
| C6 | N7 | sing | 1.45Å | 1.53Å | |
| N7 | C8 | sing | 1.35Å | 1.38Å | |
| C8 | C9 | sing | 1.48Å | 1.50Å | |
| C8 | O26 | doub | 1.21Å | 1.26Å | |
| C9 | C10 | doub | 1.40Å | 1.41Å | Aromatic |
| C9 | C14 | sing | 1.40Å | 1.41Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | N12 | doub | 1.32Å | 1.36Å | Aromatic |
| C11 | C23 | sing | 1.51Å | 1.50Å | |
| N12 | C13 | sing | 1.32Å | 1.37Å | Aromatic |
| C13 | C14 | doub | 1.39Å | 1.41Å | Aromatic |
| C13 | O15 | sing | 1.36Å | 1.38Å | |
| O15 | C16 | sing | 1.43Å | 1.45Å | |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| C17 | C18 | sing | 1.53Å | 1.56Å | |
| C17 | C22 | sing | 1.53Å | 1.53Å | |
| C18 | C19 | sing | 1.53Å | 1.61Å | |
| C19 | O20 | sing | 1.43Å | 1.45Å | |
| O20 | C21 | sing | 1.43Å | 1.44Å | |
| C21 | C22 | sing | 1.53Å | 1.56Å | |
| C23 | C24 | sing | 1.53Å | 1.51Å | |
| C23 | C25 | sing | 1.53Å | 1.54Å | |
| C24 | C25 | sing | 1.53Å | 1.53Å | |
| C27 | N28 | sing | 1.48Å | 1.47Å | |
| N28 | C29 | sing | 1.49Å | 1.50Å | |
| N28 | C30 | sing | 1.35Å | 1.45Å | |
| C30 | C31 | sing | 1.48Å | 1.54Å | |
| C30 | O42 | doub | 1.22Å | 1.26Å | |
| C31 | C32 | doub | 1.40Å | 1.42Å | Aromatic |
| C31 | C36 | sing | 1.40Å | 1.44Å | Aromatic |
| C32 | C33 | sing | 1.38Å | 1.45Å | Aromatic |
| C33 | C34 | doub | 1.39Å | 1.42Å | Aromatic |
| C34 | C35 | sing | 1.40Å | 1.47Å | Aromatic |
| C34 | N39 | sing | 1.39Å | 1.42Å | |
| C35 | C36 | doub | 1.38Å | 1.45Å | Aromatic |
| C35 | N37 | sing | 1.39Å | 1.45Å | |
| N37 | C38 | sing | 1.35Å | 1.42Å | |
| N37 | C41 | sing | 1.46Å | 1.54Å | |
| C38 | N39 | sing | 1.35Å | 1.44Å | |
| C38 | O40 | doub | 1.22Å | 1.23Å | |
| C10 | H53 | sing | 1.08Å | 1.08Å | |
| C16 | H56 | sing | 1.09Å | 1.10Å | |
| C16 | H55 | sing | 1.09Å | 1.10Å | |
| C17 | H57 | sing | 1.09Å | 1.10Å | |
| C18 | H59 | sing | 1.09Å | 1.10Å | |
| C18 | H58 | sing | 1.09Å | 1.10Å | |
| C19 | H60 | sing | 1.09Å | 1.10Å | |
| C19 | H61 | sing | 1.09Å | 1.10Å | |
| C21 | H63 | sing | 1.09Å | 1.10Å | |
| C21 | H62 | sing | 1.09Å | 1.10Å | |
| C22 | H65 | sing | 1.09Å | 1.10Å | |
| C22 | H64 | sing | 1.09Å | 1.10Å | |
| C23 | H66 | sing | 1.09Å | 1.10Å | |
| C24 | H67 | sing | 1.09Å | 1.10Å | |
| C24 | H68 | sing | 1.09Å | 1.10Å | |
| C25 | H70 | sing | 1.09Å | 1.10Å | |
| C25 | H69 | sing | 1.09Å | 1.10Å | |
| C27 | H72 | sing | 1.09Å | 1.10Å | |
| C27 | H71 | sing | 1.09Å | 1.10Å | |
| C1 | H46 | sing | 1.09Å | 1.10Å | |
| C1 | H45 | sing | 1.09Å | 1.10Å | |
| C2 | H47 | sing | 1.09Å | 1.10Å | |
| C2 | H48 | sing | 1.09Å | 1.10Å | |
| C3 | H44 | sing | 1.09Å | 1.10Å | |
| C4 | H43 | sing | 1.09Å | 1.10Å | |
| C5 | H50 | sing | 1.09Å | 1.10Å | |
| C5 | H49 | sing | 1.09Å | 1.10Å | |
| C6 | H51 | sing | 1.09Å | 1.10Å | |
| C6 | H52 | sing | 1.09Å | 1.10Å | |
| C14 | H54 | sing | 1.08Å | 1.08Å | |
| C29 | H73 | sing | 1.09Å | 1.10Å | |
| C29 | H74 | sing | 1.09Å | 1.10Å | |
| C32 | H75 | sing | 1.08Å | 1.08Å | |
| C33 | H76 | sing | 1.08Å | 1.08Å | |
| C36 | H77 | sing | 1.08Å | 1.08Å | |
| N39 | H78 | sing | 0.97Å | 1.00Å | |
| C41 | H80 | sing | 1.09Å | 1.10Å | |
| C41 | H79 | sing | 1.09Å | 1.10Å | |
| C41 | H81 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | N7 | 111.4° | 111.6° |
| C1 | C2 | C3 | 114.9° | 114.0° |
| C2 | C1 | H46 | 109.0° | 109.0° |
| C2 | C1 | H45 | 109.0° | 109.0° |
| C1 | C2 | H47 | 108.1° | 108.6° |
| C1 | C2 | H48 | 108.1° | 108.6° |
| C1 | N7 | C6 | 120.9° | 118.0° |
| C1 | N7 | C8 | 123.4° | 120.9° |
| N7 | C1 | H46 | 109.0° | 109.1° |
| N7 | C1 | H45 | 109.0° | 109.1° |
| C2 | C3 | C4 | 121.2° | 110.6° |
| C2 | C3 | C29 | 107.4° | 122.6° |
| C3 | C2 | H47 | 108.1° | 108.6° |
| C3 | C2 | H48 | 108.1° | 108.6° |
| C2 | C3 | H44 | 107.6° | 107.6° |
| C4 | C3 | C29 | 104.7° | 101.3° |
| C3 | C4 | C5 | 120.7° | 107.1° |
| C3 | C4 | C27 | 102.4° | 96.3° |
| C4 | C3 | H44 | 107.4° | 106.9° |
| C3 | C4 | H43 | 108.5° | 116.2° |
| C3 | C29 | N28 | 103.8° | 102.1° |
| C29 | C3 | H44 | 108.0° | 106.9° |
| C3 | C29 | H73 | 110.8° | 110.9° |
| C3 | C29 | H74 | 110.9° | 111.0° |
| C5 | C4 | C27 | 106.7° | 101.6° |
| C4 | C5 | C6 | 111.8° | 116.1° |
| C5 | C4 | H43 | 109.0° | 116.4° |
| C4 | C5 | H50 | 108.9° | 108.2° |
| C4 | C5 | H49 | 108.9° | 108.2° |
| C4 | C27 | N28 | 103.3° | 105.8° |
| C4 | C27 | H72 | 111.0° | 110.2° |
| C4 | C27 | H71 | 111.0° | 110.3° |
| C27 | C4 | H43 | 108.9° | 116.6° |
| C5 | C6 | N7 | 113.7° | 110.7° |
| C6 | C5 | H50 | 108.9° | 108.2° |
| C6 | C5 | H49 | 108.9° | 108.2° |
| C5 | C6 | H51 | 108.4° | 109.2° |
| C5 | C6 | H52 | 108.4° | 109.2° |
| C6 | N7 | C8 | 115.6° | 121.0° |
| N7 | C6 | H51 | 108.4° | 109.2° |
| N7 | C6 | H52 | 108.4° | 109.3° |
| N7 | C8 | C9 | 121.4° | 120.0° |
| N7 | C8 | O26 | 119.5° | 119.9° |
| C9 | C8 | O26 | 119.1° | 120.0° |
| C8 | C9 | C10 | 118.4° | 120.9° |
| C8 | C9 | C14 | 119.8° | 120.9° |
| C10 | C9 | C14 | 121.7° | 118.2° |
| C9 | C10 | C11 | 118.5° | 119.1° |
| C9 | C10 | H53 | 120.7° | 120.4° |
| C9 | C14 | C13 | 115.0° | 118.9° |
| C9 | C14 | H54 | 122.5° | 120.5° |
| C10 | C11 | N12 | 121.8° | 121.0° |
| C10 | C11 | C23 | 122.8° | 119.5° |
| C11 | C10 | H53 | 120.8° | 120.5° |
| N12 | C11 | C23 | 115.2° | 119.5° |
| C11 | N12 | C13 | 118.6° | 122.0° |
| C11 | C23 | C24 | 116.6° | 117.5° |
| C11 | C23 | C25 | 121.0° | 117.5° |
| C11 | C23 | H66 | 116.1° | 115.5° |
| N12 | C13 | C14 | 124.4° | 120.7° |
| N12 | C13 | O15 | 120.0° | 119.6° |
| C14 | C13 | O15 | 115.5° | 119.6° |
| C13 | C14 | H54 | 122.5° | 120.6° |
| C13 | O15 | C16 | 118.2° | 117.0° |
| O15 | C16 | C17 | 106.9° | 109.5° |
| O15 | C16 | H56 | 110.1° | 109.5° |
| O15 | C16 | H55 | 110.1° | 109.4° |
| C16 | C17 | C18 | 108.7° | 109.6° |
| C16 | C17 | C22 | 110.0° | 109.5° |
| C17 | C16 | H56 | 110.1° | 109.5° |
| C17 | C16 | H55 | 110.1° | 109.4° |
| C16 | C17 | H57 | 109.5° | 109.6° |
| C18 | C17 | C22 | 109.9° | 109.0° |
| C17 | C18 | C19 | 106.3° | 109.1° |
| C18 | C17 | H57 | 109.2° | 109.6° |
| C17 | C18 | H59 | 110.3° | 109.5° |
| C17 | C18 | H58 | 110.3° | 109.6° |
| C17 | C22 | C21 | 110.7° | 109.1° |
| C22 | C17 | H57 | 109.5° | 109.6° |
| C17 | C22 | H65 | 109.2° | 109.6° |
| C17 | C22 | H64 | 109.2° | 109.6° |
| C18 | C19 | O20 | 106.8° | 109.4° |
| C19 | C18 | H59 | 110.2° | 109.5° |
| C19 | C18 | H58 | 110.3° | 109.6° |
| C18 | C19 | H60 | 110.1° | 109.5° |
| C18 | C19 | H61 | 110.1° | 109.4° |
| C19 | O20 | C21 | 114.2° | 114.1° |
| O20 | C19 | H60 | 110.1° | 109.5° |
| O20 | C19 | H61 | 110.1° | 109.5° |
| O20 | C21 | C22 | 110.5° | 109.4° |
| O20 | C21 | H63 | 109.2° | 109.5° |
| O20 | C21 | H62 | 109.2° | 109.5° |
| C22 | C21 | H63 | 109.2° | 109.5° |
| C22 | C21 | H62 | 109.2° | 109.5° |
| C21 | C22 | H65 | 109.2° | 109.5° |
| C21 | C22 | H64 | 109.2° | 109.5° |
| C24 | C23 | C25 | 60.2° | 60.0° |
| C23 | C24 | C25 | 60.8° | 60.0° |
| C24 | C23 | H66 | 115.9° | 117.5° |
| C23 | C24 | H67 | 119.9° | 117.5° |
| C23 | C24 | H68 | 119.9° | 117.5° |
| C23 | C25 | C24 | 59.1° | 60.0° |
| C25 | C23 | H66 | 115.4° | 117.6° |
| C23 | C25 | H70 | 120.1° | 117.5° |
| C23 | C25 | H69 | 120.2° | 117.5° |
| C25 | C24 | H67 | 119.9° | 117.5° |
| C25 | C24 | H68 | 119.9° | 117.5° |
| C24 | C25 | H70 | 120.2° | 117.5° |
| C24 | C25 | H69 | 120.1° | 117.5° |
| C27 | N28 | C29 | 112.3° | 108.7° |
| C27 | N28 | C30 | 124.3° | 125.6° |
| N28 | C27 | H72 | 111.0° | 110.2° |
| N28 | C27 | H71 | 111.0° | 110.2° |
| C29 | N28 | C30 | 122.6° | 125.6° |
| N28 | C29 | H73 | 110.9° | 110.9° |
| N28 | C29 | H74 | 110.9° | 110.9° |
| N28 | C30 | C31 | 121.6° | 120.0° |
| N28 | C30 | O42 | 117.9° | 120.0° |
| C31 | C30 | O42 | 120.5° | 120.0° |
| C30 | C31 | C32 | 117.5° | 120.0° |
| C30 | C31 | C36 | 121.0° | 120.0° |
| C32 | C31 | C36 | 121.4° | 119.9° |
| C31 | C32 | C33 | 122.3° | 120.2° |
| C31 | C32 | H75 | 118.8° | 119.9° |
| C31 | C36 | C35 | 117.2° | 119.7° |
| C31 | C36 | H77 | 121.4° | 120.1° |
| C32 | C33 | C34 | 117.5° | 120.0° |
| C33 | C32 | H75 | 118.8° | 119.9° |
| C32 | C33 | H76 | 121.3° | 120.0° |
| C33 | C34 | C35 | 120.6° | 120.1° |
| C33 | C34 | N39 | 131.9° | 133.1° |
| C34 | C33 | H76 | 121.2° | 120.0° |
| C35 | C34 | N39 | 107.5° | 106.8° |
| C34 | C35 | C36 | 121.1° | 120.0° |
| C34 | C35 | N37 | 107.2° | 106.7° |
| C34 | N39 | C38 | 108.1° | 108.5° |
| C34 | N39 | H78 | 125.9° | 125.8° |
| C36 | C35 | N37 | 131.8° | 133.2° |
| C35 | C36 | H77 | 121.4° | 120.2° |
| C35 | N37 | C38 | 107.8° | 108.3° |
| C35 | N37 | C41 | 125.2° | 125.8° |
| C38 | N37 | C41 | 122.1° | 125.9° |
| N37 | C38 | N39 | 109.3° | 109.8° |
| N37 | C38 | O40 | 123.9° | 125.1° |
| N37 | C41 | H80 | 109.5° | 109.4° |
| N37 | C41 | H79 | 109.4° | 109.5° |
| N37 | C41 | H81 | 109.5° | 109.5° |
| N39 | C38 | O40 | 126.7° | 125.1° |
| C38 | N39 | H78 | 126.0° | 125.7° |
| H56 | C16 | H55 | 109.5° | 109.4° |
| H59 | C18 | H58 | 109.5° | 109.6° |
| H60 | C19 | H61 | 109.5° | 109.5° |
| H63 | C21 | H62 | 109.5° | 109.5° |
| H65 | C22 | H64 | 109.5° | 109.5° |
| H67 | C24 | H68 | 109.5° | 115.6° |
| H70 | C25 | H69 | 109.5° | 115.5° |
| H72 | C27 | H71 | 109.5° | 110.1° |
| H46 | C1 | H45 | 109.4° | 109.0° |
| H47 | C2 | H48 | 109.5° | 108.4° |
| H50 | C5 | H49 | 109.5° | 107.8° |
| H51 | C6 | H52 | 109.5° | 109.2° |
| H73 | C29 | H74 | 109.5° | 110.8° |
| H80 | C41 | H79 | 109.5° | 109.4° |
| H80 | C41 | H81 | 109.5° | 109.4° |
| H79 | C41 | H81 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | N7 | H46 | 120.3° | 120.5° |
| C2 | C1 | N7 | H45 | 120.3° | 120.5° |
| C1 | C2 | C3 | H47 | 120.8° | 121.2° |
| C1 | C2 | C3 | H48 | 120.8° | 121.2° |
| C1 | C2 | C3 | C4 | 35.0° | 95.0° |
| C1 | C2 | C3 | C29 | 85.1° | 24.1° |
| C2 | C1 | N7 | C6 | 80.6° | 39.8° |
| C2 | C1 | N7 | C8 | 102.9° | 140.2° |
| C2 | C1 | H46 | H45 | 119.1° | 118.9° |
| C1 | C2 | H47 | H48 | 117.6° | 117.8° |
| C1 | C2 | C3 | H44 | 158.9° | 148.6° |
| N7 | C1 | C2 | C3 | 73.7° | 43.5° |
| C1 | N7 | C6 | C5 | 8.3° | 91.8° |
| C1 | N7 | C6 | C8 | 176.8° | 180.0° |
| C1 | N7 | C8 | C9 | 7.3° | 5.5° |
| C1 | N7 | C8 | O26 | 171.9° | 174.6° |
| N7 | C1 | H46 | H45 | 119.1° | 119.0° |
| N7 | C1 | C2 | H47 | 165.5° | 164.6° |
| N7 | C1 | C2 | H48 | 47.1° | 77.7° |
| C1 | N7 | C6 | H51 | 112.3° | 148.0° |
| C1 | N7 | C6 | H52 | 129.0° | 28.5° |
| C2 | C3 | C4 | C29 | 121.4° | 131.4° |
| C2 | C3 | C4 | H44 | 124.0° | 116.9° |
| C2 | C3 | C29 | H44 | 115.7° | 124.8° |
| C2 | C3 | C4 | C5 | 39.4° | 76.0° |
| C2 | C3 | C4 | C27 | 157.7° | 179.8° |
| C2 | C3 | C29 | N28 | 154.4° | 169.2° |
| C3 | C2 | C1 | H46 | 166.0° | 164.0° |
| C3 | C2 | C1 | H45 | 46.6° | 77.1° |
| C3 | C2 | H47 | H48 | 117.5° | 117.8° |
| C2 | C3 | C4 | H43 | 87.3° | 56.0° |
| C2 | C3 | C29 | H73 | 35.4° | 51.0° |
| C2 | C3 | C29 | H74 | 86.5° | 72.5° |
| C4 | C3 | C29 | H44 | 114.2° | 111.7° |
| C3 | C4 | C5 | C27 | 116.0° | 100.4° |
| C3 | C4 | C5 | H43 | 126.5° | 131.9° |
| C3 | C4 | C27 | H43 | 114.8° | 123.5° |
| C3 | C4 | C5 | C6 | 78.0° | 59.2° |
| C3 | C4 | C27 | N28 | 33.5° | 34.6° |
| C4 | C3 | C29 | N28 | 24.3° | 45.7° |
| C3 | C4 | C27 | H72 | 85.6° | 84.5° |
| C3 | C4 | C27 | H71 | 152.5° | 153.7° |
| C4 | C3 | C2 | H47 | 155.8° | 143.8° |
| C4 | C3 | C2 | H48 | 85.8° | 26.2° |
| C3 | C4 | C5 | H50 | 42.3° | 62.6° |
| C3 | C4 | C5 | H49 | 161.6° | 179.1° |
| C4 | C3 | C29 | H73 | 94.7° | 72.5° |
| C4 | C3 | C29 | H74 | 143.4° | 163.9° |
| C29 | C3 | C4 | C5 | 81.9° | 55.4° |
| C29 | C3 | C4 | C27 | 36.3° | 48.8° |
| C3 | C29 | N28 | C27 | 3.1° | 23.5° |
| C3 | C29 | N28 | H73 | 119.1° | 118.2° |
| C3 | C29 | N28 | H74 | 119.1° | 118.3° |
| C3 | C29 | N28 | C30 | 173.2° | 156.4° |
| C29 | C3 | C2 | H47 | 35.7° | 97.0° |
| C29 | C3 | C2 | H48 | 154.1° | 145.3° |
| C29 | C3 | C4 | H43 | 151.3° | 172.6° |
| C3 | C29 | H73 | H74 | 122.6° | 123.7° |
| C5 | C4 | C27 | H43 | 117.5° | 127.6° |
| C4 | C5 | C6 | H50 | 120.3° | 121.7° |
| C4 | C5 | C6 | H49 | 120.4° | 121.7° |
| C4 | C5 | C6 | N7 | 67.4° | 78.0° |
| C5 | C4 | C27 | N28 | 94.3° | 74.3° |
| C5 | C4 | C27 | H72 | 146.7° | 166.5° |
| C5 | C4 | C27 | H71 | 24.7° | 44.8° |
| C5 | C4 | C3 | H44 | 163.4° | 167.2° |
| C4 | C5 | H50 | H49 | 119.0° | 116.8° |
| C4 | C5 | C6 | H51 | 172.0° | 161.7° |
| C4 | C5 | C6 | H52 | 53.2° | 42.4° |
| C27 | C4 | C5 | C6 | 165.9° | 159.6° |
| C4 | C27 | N28 | H72 | 119.0° | 119.1° |
| C4 | C27 | N28 | H71 | 119.0° | 119.2° |
| C4 | C27 | N28 | C29 | 19.8° | 8.4° |
| C4 | C27 | N28 | C30 | 150.1° | 171.7° |
| C4 | C27 | H72 | H71 | 122.9° | 121.9° |
| C27 | C4 | C3 | H44 | 78.3° | 63.0° |
| C27 | C4 | C5 | H50 | 73.7° | 37.9° |
| C27 | C4 | C5 | H49 | 45.6° | 78.7° |
| C5 | C6 | N7 | H51 | 120.6° | 120.3° |
| C5 | C6 | N7 | H52 | 120.6° | 120.3° |
| C5 | C6 | N7 | C8 | 174.9° | 88.3° |
| C6 | C5 | C4 | H43 | 48.5° | 72.7° |
| C6 | C5 | H50 | H49 | 118.9° | 116.8° |
| C5 | C6 | H51 | H52 | 118.0° | 119.3° |
| C6 | N7 | C8 | C9 | 176.0° | 174.5° |
| C6 | N7 | C8 | O26 | 4.8° | 5.4° |
| C6 | N7 | C1 | H46 | 159.1° | 80.7° |
| C6 | N7 | C1 | H45 | 39.7° | 160.4° |
| N7 | C6 | C5 | H50 | 52.9° | 43.7° |
| N7 | C6 | C5 | H49 | 172.2° | 160.3° |
| N7 | C6 | H51 | H52 | 118.1° | 119.5° |
| N7 | C8 | C9 | O26 | 179.2° | 180.0° |
| N7 | C8 | C9 | C10 | 63.5° | 31.1° |
| N7 | C8 | C9 | C14 | 120.2° | 148.9° |
| C8 | N7 | C1 | H46 | 17.4° | 99.3° |
| C8 | N7 | C1 | H45 | 136.8° | 19.7° |
| C8 | N7 | C6 | H51 | 64.5° | 32.0° |
| C8 | N7 | C6 | H52 | 54.3° | 151.5° |
| C8 | C9 | C10 | C14 | 176.2° | 180.0° |
| C8 | C9 | C10 | C11 | 173.8° | 180.0° |
| C8 | C9 | C14 | C13 | 174.4° | 179.5° |
| C8 | C9 | C10 | H53 | 6.2° | 0.3° |
| C8 | C9 | C14 | H54 | 5.6° | 0.3° |
| O26 | C8 | C9 | C10 | 117.3° | 148.9° |
| O26 | C8 | C9 | C14 | 59.0° | 31.1° |
| C9 | C10 | C11 | H53 | 180.0° | 179.7° |
| C9 | C10 | C11 | N12 | 0.8° | 0.2° |
| C9 | C10 | C11 | C23 | 174.5° | 179.7° |
| C10 | C9 | C14 | C13 | 1.7° | 0.5° |
| C10 | C9 | C14 | H54 | 178.3° | 179.7° |
| C14 | C9 | C10 | C11 | 2.4° | 0.0° |
| C9 | C14 | C13 | N12 | 0.4° | 0.8° |
| C9 | C14 | C13 | H54 | 180.0° | 179.2° |
| C9 | C14 | C13 | O15 | 175.4° | 180.0° |
| C14 | C9 | C10 | H53 | 177.6° | 179.7° |
| C10 | C11 | N12 | C23 | 175.7° | 180.0° |
| C10 | C11 | N12 | C13 | 1.2° | 0.1° |
| C10 | C11 | C23 | C24 | 148.3° | 85.0° |
| C10 | C11 | C23 | C25 | 142.0° | 16.4° |
| C10 | C11 | C23 | H66 | 6.4° | 129.4° |
| C11 | N12 | C13 | C14 | 1.9° | 0.6° |
| C11 | N12 | C13 | O15 | 173.7° | 179.8° |
| N12 | C11 | C23 | C24 | 36.0° | 95.0° |
| N12 | C11 | C23 | C25 | 33.6° | 163.7° |
| N12 | C11 | C10 | H53 | 179.2° | 180.0° |
| N12 | C11 | C23 | H66 | 178.0° | 50.6° |
| C23 | C11 | N12 | C13 | 176.9° | 180.0° |
| C11 | C23 | C24 | C25 | 112.2° | 107.5° |
| C11 | C23 | C24 | H66 | 142.1° | 144.9° |
| C11 | C23 | C25 | H66 | 148.6° | 145.0° |
| C23 | C11 | C10 | H53 | 5.5° | 0.0° |
| C11 | C23 | C24 | H67 | 138.1° | 145.0° |
| C11 | C23 | C24 | H68 | 2.5° | 0.1° |
| C11 | C23 | C25 | H70 | 4.3° | 0.0° |
| C11 | C23 | C25 | H69 | 145.9° | 145.0° |
| N12 | C13 | C14 | O15 | 175.8° | 179.2° |
| N12 | C13 | O15 | C16 | 6.6° | 0.8° |
| N12 | C13 | C14 | H54 | 179.6° | 180.0° |
| C14 | C13 | O15 | C16 | 177.4° | 180.0° |
| C13 | O15 | C16 | C17 | 178.6° | 180.0° |
| C13 | O15 | C16 | H56 | 59.0° | 60.0° |
| C13 | O15 | C16 | H55 | 61.7° | 60.0° |
| O15 | C13 | C14 | H54 | 4.6° | 0.8° |
| O15 | C16 | C17 | H56 | 119.6° | 120.1° |
| O15 | C16 | C17 | H55 | 119.6° | 119.9° |
| O15 | C16 | C17 | C18 | 172.6° | 175.0° |
| O15 | C16 | C17 | C22 | 67.1° | 65.5° |
| O15 | C16 | H56 | H55 | 121.1° | 120.0° |
| O15 | C16 | C17 | H57 | 53.4° | 54.8° |
| C16 | C17 | C18 | C22 | 120.4° | 119.8° |
| C16 | C17 | C18 | H57 | 119.4° | 120.2° |
| C16 | C17 | C22 | H57 | 120.4° | 120.2° |
| C16 | C17 | C18 | C19 | 179.7° | 176.8° |
| C16 | C17 | C22 | C21 | 174.8° | 176.8° |
| C17 | C16 | H56 | H55 | 121.2° | 120.0° |
| C16 | C17 | C18 | H59 | 60.8° | 63.3° |
| C16 | C17 | C18 | H58 | 60.2° | 56.9° |
| C16 | C17 | C22 | H65 | 54.6° | 57.0° |
| C16 | C17 | C22 | H64 | 65.0° | 63.3° |
| C18 | C17 | C22 | H57 | 120.0° | 120.0° |
| C17 | C18 | C19 | H59 | 119.5° | 119.8° |
| C17 | C18 | C19 | H58 | 119.5° | 120.0° |
| C17 | C18 | C19 | O20 | 62.2° | 57.7° |
| C18 | C17 | C22 | C21 | 55.2° | 57.0° |
| C18 | C17 | C16 | H56 | 53.0° | 64.9° |
| C18 | C17 | C16 | H55 | 67.8° | 55.1° |
| C17 | C18 | H59 | H58 | 121.5° | 120.2° |
| C17 | C18 | C19 | H60 | 57.4° | 62.4° |
| C17 | C18 | C19 | H61 | 178.2° | 177.6° |
| C18 | C17 | C22 | H65 | 65.0° | 62.9° |
| C18 | C17 | C22 | H64 | 175.4° | 176.9° |
| C22 | C17 | C18 | C19 | 59.3° | 57.0° |
| C17 | C22 | C21 | O20 | 53.0° | 57.6° |
| C17 | C22 | C21 | H65 | 120.2° | 119.9° |
| C17 | C22 | C21 | H64 | 120.2° | 119.9° |
| C22 | C17 | C16 | H56 | 173.4° | 54.6° |
| C22 | C17 | C16 | H55 | 52.5° | 174.6° |
| C22 | C17 | C18 | H59 | 178.8° | 176.9° |
| C22 | C17 | C18 | H58 | 60.2° | 62.9° |
| C17 | C22 | C21 | H63 | 67.1° | 177.6° |
| C17 | C22 | C21 | H62 | 173.2° | 62.4° |
| C17 | C22 | H65 | H64 | 119.5° | 120.3° |
| C18 | C19 | O20 | H60 | 119.6° | 120.0° |
| C18 | C19 | O20 | H61 | 119.6° | 119.9° |
| C18 | C19 | O20 | C21 | 65.0° | 61.2° |
| C19 | C18 | C17 | H57 | 60.9° | 62.9° |
| C19 | C18 | H59 | H58 | 121.4° | 120.2° |
| C18 | C19 | H60 | H61 | 121.2° | 120.0° |
| C19 | O20 | C21 | C22 | 60.3° | 61.2° |
| O20 | C19 | C18 | H59 | 178.3° | 177.5° |
| O20 | C19 | C18 | H58 | 57.3° | 62.3° |
| O20 | C19 | H60 | H61 | 121.2° | 120.0° |
| C19 | O20 | C21 | H63 | 59.9° | 178.8° |
| C19 | O20 | C21 | H62 | 179.6° | 58.8° |
| O20 | C21 | C22 | H63 | 120.2° | 120.0° |
| O20 | C21 | C22 | H62 | 120.1° | 120.0° |
| C21 | O20 | C19 | H60 | 54.6° | 58.8° |
| C21 | O20 | C19 | H61 | 175.4° | 178.9° |
| O20 | C21 | H63 | H62 | 119.5° | 120.0° |
| O20 | C21 | C22 | H65 | 67.1° | 62.3° |
| O20 | C21 | C22 | H64 | 173.2° | 177.6° |
| C21 | C22 | C17 | H57 | 64.8° | 63.0° |
| C22 | C21 | H63 | H62 | 119.6° | 120.0° |
| C21 | C22 | H65 | H64 | 119.5° | 120.1° |
| C24 | C23 | C25 | H66 | 106.5° | 107.5° |
| C23 | C24 | C25 | H67 | 109.7° | 107.5° |
| C23 | C24 | C25 | H68 | 109.7° | 107.5° |
| C23 | C24 | H67 | H68 | 144.3° | 145.7° |
| C24 | C23 | C25 | H70 | 109.2° | 107.5° |
| C24 | C23 | C25 | H69 | 109.2° | 107.5° |
| C23 | C25 | H70 | H69 | 145.3° | 145.7° |
| C25 | C24 | H67 | H68 | 144.3° | 145.7° |
| C24 | C25 | H70 | H69 | 145.2° | 145.6° |
| C27 | N28 | C29 | C30 | 170.1° | 179.9° |
| C27 | N28 | C30 | C31 | 177.0° | 175.1° |
| C27 | N28 | C30 | O42 | 2.1° | 4.8° |
| N28 | C27 | H72 | H71 | 122.9° | 121.8° |
| N28 | C27 | C4 | H43 | 148.2° | 158.1° |
| C27 | N28 | C29 | H73 | 116.0° | 94.7° |
| C27 | N28 | C29 | H74 | 122.2° | 141.8° |
| C29 | N28 | C30 | C31 | 8.2° | 4.8° |
| C29 | N28 | C30 | O42 | 171.0° | 175.3° |
| C29 | N28 | C27 | H72 | 99.2° | 110.7° |
| C29 | N28 | C27 | H71 | 138.8° | 127.6° |
| N28 | C29 | C3 | H44 | 89.8° | 66.0° |
| N28 | C29 | H73 | H74 | 122.6° | 123.6° |
| N28 | C30 | C31 | O42 | 179.1° | 179.9° |
| N28 | C30 | C31 | C32 | 73.4° | 30.3° |
| N28 | C30 | C31 | C36 | 110.4° | 149.5° |
| C30 | N28 | C27 | H72 | 90.9° | 69.2° |
| C30 | N28 | C27 | H71 | 31.1° | 52.5° |
| C30 | N28 | C29 | H73 | 54.1° | 85.4° |
| C30 | N28 | C29 | H74 | 67.7° | 38.2° |
| C30 | C31 | C32 | C36 | 176.2° | 179.8° |
| C30 | C31 | C32 | C33 | 174.7° | 180.0° |
| C30 | C31 | C36 | C35 | 175.4° | 179.7° |
| C30 | C31 | C32 | H75 | 5.3° | 0.0° |
| C30 | C31 | C36 | H77 | 4.6° | 0.0° |
| O42 | C30 | C31 | C32 | 105.7° | 149.8° |
| O42 | C30 | C31 | C36 | 70.5° | 30.4° |
| C31 | C32 | C33 | H75 | 180.0° | 179.9° |
| C31 | C32 | C33 | C34 | 0.6° | 0.0° |
| C32 | C31 | C36 | C35 | 0.6° | 0.5° |
| C31 | C32 | C33 | H76 | 179.4° | 180.0° |
| C32 | C31 | C36 | H77 | 179.4° | 179.7° |
| C36 | C31 | C32 | C33 | 1.5° | 0.3° |
| C31 | C36 | C35 | C34 | 1.1° | 0.6° |
| C31 | C36 | C35 | H77 | 180.0° | 179.7° |
| C31 | C36 | C35 | N37 | 179.8° | 179.9° |
| C36 | C31 | C32 | H75 | 178.5° | 179.8° |
| C32 | C33 | C34 | H76 | 180.0° | 179.9° |
| C32 | C33 | C34 | C35 | 1.1° | 0.1° |
| C32 | C33 | C34 | N39 | 178.5° | 180.0° |
| C33 | C34 | C35 | N39 | 179.7° | 179.9° |
| C33 | C34 | C35 | C36 | 2.0° | 0.4° |
| C33 | C34 | C35 | N37 | 179.0° | 180.0° |
| C33 | C34 | N39 | C38 | 179.8° | 180.0° |
| C34 | C33 | C32 | H75 | 179.4° | 180.0° |
| C33 | C34 | N39 | H78 | 0.2° | 0.1° |
| C34 | C35 | C36 | N37 | 178.8° | 179.6° |
| C34 | C35 | N37 | C38 | 1.5° | 0.0° |
| C34 | C35 | N37 | C41 | 156.9° | 179.9° |
| C35 | C34 | N39 | C38 | 0.5° | 0.1° |
| C35 | C34 | C33 | H76 | 178.9° | 180.0° |
| C34 | C35 | C36 | H77 | 178.9° | 179.7° |
| C35 | C34 | N39 | H78 | 179.5° | 180.0° |
| N39 | C34 | C35 | C36 | 177.8° | 179.7° |
| N39 | C34 | C35 | N37 | 1.3° | 0.1° |
| C34 | N39 | C38 | N37 | 0.4° | 0.1° |
| C34 | N39 | C38 | H78 | 180.0° | 179.9° |
| C34 | N39 | C38 | O40 | 177.1° | 179.9° |
| N39 | C34 | C33 | H76 | 1.5° | 0.1° |
| C36 | C35 | N37 | C38 | 177.4° | 179.6° |
| C36 | C35 | N37 | C41 | 22.0° | 0.3° |
| C35 | N37 | C38 | C41 | 156.3° | 179.9° |
| C35 | N37 | C38 | N39 | 1.2° | 0.0° |
| C35 | N37 | C38 | O40 | 176.4° | 180.0° |
| N37 | C35 | C36 | H77 | 0.2° | 0.1° |
| C35 | N37 | C41 | H80 | 180.0° | 90.0° |
| C35 | N37 | C41 | H79 | 60.0° | 150.1° |
| C35 | N37 | C41 | H81 | 60.0° | 29.9° |
| N37 | C38 | N39 | O40 | 177.5° | 180.0° |
| N37 | C38 | N39 | H78 | 179.5° | 180.0° |
| C38 | N37 | C41 | H80 | 27.9° | 90.1° |
| C38 | N37 | C41 | H79 | 147.9° | 29.9° |
| C38 | N37 | C41 | H81 | 92.1° | 150.0° |
| C41 | N37 | C38 | N39 | 157.5° | 180.0° |
| C41 | N37 | C38 | O40 | 20.1° | 0.0° |
| N37 | C41 | H80 | H79 | 120.0° | 120.0° |
| N37 | C41 | H80 | H81 | 120.0° | 120.0° |
| N37 | C41 | H79 | H81 | 120.0° | 120.1° |
| O40 | C38 | N39 | H78 | 3.0° | 0.0° |
| H56 | C16 | C17 | H57 | 66.2° | 174.9° |
| H55 | C16 | C17 | H57 | 173.0° | 65.2° |
| H57 | C17 | C18 | H59 | 58.6° | 56.9° |
| H57 | C17 | C18 | H58 | 179.6° | 177.1° |
| H57 | C17 | C22 | H65 | 175.1° | 177.2° |
| H57 | C17 | C22 | H64 | 55.4° | 56.9° |
| H59 | C18 | C19 | H60 | 62.2° | 57.5° |
| H59 | C18 | C19 | H61 | 58.7° | 62.6° |
| H58 | C18 | C19 | H60 | 176.9° | 177.7° |
| H58 | C18 | C19 | H61 | 62.3° | 57.6° |
| H63 | C21 | C22 | H65 | 172.7° | 57.6° |
| H63 | C21 | C22 | H64 | 53.1° | 62.5° |
| H62 | C21 | C22 | H65 | 53.0° | 177.7° |
| H62 | C21 | C22 | H64 | 66.6° | 57.6° |
| H66 | C23 | C24 | H67 | 3.9° | 0.1° |
| H66 | C23 | C24 | H68 | 144.5° | 145.0° |
| H66 | C23 | C25 | H70 | 144.3° | 145.0° |
| H66 | C23 | C25 | H69 | 2.7° | 0.0° |
| H67 | C24 | C25 | H70 | 141.1° | 145.0° |
| H67 | C24 | C25 | H69 | 0.4° | 0.0° |
| H68 | C24 | C25 | H70 | 0.5° | 0.1° |
| H68 | C24 | C25 | H69 | 141.1° | 145.0° |
| H72 | C27 | C4 | H43 | 29.2° | 39.0° |
| H71 | C27 | C4 | H43 | 92.8° | 82.8° |
| H46 | C1 | C2 | H47 | 45.2° | 74.8° |
| H46 | C1 | C2 | H48 | 73.2° | 42.9° |
| H45 | C1 | C2 | H47 | 74.2° | 44.1° |
| H45 | C1 | C2 | H48 | 167.4° | 161.8° |
| H47 | C2 | C3 | H44 | 80.3° | 27.4° |
| H48 | C2 | C3 | H44 | 38.1° | 90.2° |
| H44 | C3 | C4 | H43 | 36.7° | 60.8° |
| H44 | C3 | C29 | H73 | 151.1° | 175.8° |
| H44 | C3 | C29 | H74 | 29.2° | 52.2° |
| H43 | C4 | C5 | H50 | 168.8° | 165.6° |
| H43 | C4 | C5 | H49 | 71.9° | 49.0° |
| H50 | C5 | C6 | H51 | 67.7° | 76.5° |
| H50 | C5 | C6 | H52 | 173.6° | 164.1° |
| H49 | C5 | C6 | H51 | 51.6° | 40.0° |
| H49 | C5 | C6 | H52 | 67.1° | 79.3° |
| H75 | C32 | C33 | H76 | 0.6° | 0.1° |
| H80 | C41 | H79 | H81 | 120.0° | 120.0° |
