XF3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.35Å | 1.38Å | |
| N1 | C31 | sing | 1.47Å | 1.47Å | |
| N1 | C35 | sing | 1.47Å | 1.52Å | |
| C2 | O3 | doub | 1.22Å | 1.26Å | |
| C2 | N4 | sing | 1.35Å | 1.38Å | |
| N4 | C5 | sing | 1.47Å | 1.49Å | |
| N4 | C11 | sing | 1.47Å | 1.47Å | |
| C5 | C6 | sing | 1.51Å | 1.49Å | |
| C6 | C7 | sing | 1.51Å | 1.48Å | |
| C6 | C10 | doub | 1.30Å | 1.32Å | |
| C7 | N8 | sing | 1.47Å | 1.53Å | |
| N8 | C9 | sing | 1.47Å | 1.47Å | |
| N8 | C12 | sing | 1.35Å | 1.37Å | |
| C9 | C10 | sing | 1.51Å | 1.47Å | |
| C10 | C11 | sing | 1.51Å | 1.49Å | |
| C12 | O13 | doub | 1.21Å | 1.25Å | |
| C12 | C14 | sing | 1.48Å | 1.48Å | |
| C14 | C15 | doub | 1.40Å | 1.35Å | Aromatic |
| C14 | C19 | sing | 1.40Å | 1.42Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.38Å | Aromatic |
| C16 | N17 | doub | 1.32Å | 1.32Å | Aromatic |
| C16 | O23 | sing | 1.36Å | 1.35Å | |
| N17 | C18 | sing | 1.32Å | 1.34Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C20 | sing | 1.51Å | 1.46Å | |
| C20 | C21 | sing | 1.53Å | 1.51Å | |
| C20 | C22 | sing | 1.53Å | 1.50Å | |
| C21 | C22 | sing | 1.53Å | 1.51Å | |
| O23 | C24 | sing | 1.43Å | 1.41Å | |
| C24 | C25 | sing | 1.53Å | 1.53Å | |
| C25 | C26 | sing | 1.53Å | 1.51Å | |
| C25 | C30 | sing | 1.53Å | 1.53Å | |
| C26 | C27 | sing | 1.53Å | 1.55Å | |
| C27 | O28 | sing | 1.43Å | 1.42Å | |
| O28 | C29 | sing | 1.43Å | 1.43Å | |
| C29 | C30 | sing | 1.53Å | 1.55Å | |
| C31 | C32 | sing | 1.53Å | 1.51Å | |
| C32 | C33 | sing | 1.53Å | 1.54Å | |
| C33 | C34 | sing | 1.53Å | 1.53Å | |
| C33 | S36 | sing | 1.81Å | 1.77Å | |
| C34 | C35 | sing | 1.54Å | 1.56Å | |
| S36 | O37 | doub | 1.42Å | 1.43Å | |
| S36 | O38 | doub | 1.42Å | 1.49Å | |
| S36 | N39 | sing | 1.66Å | 1.63Å | |
| C11 | H47 | sing | 1.09Å | 1.10Å | |
| C11 | H46 | sing | 1.09Å | 1.10Å | |
| C15 | H48 | sing | 1.08Å | 1.08Å | |
| C19 | H49 | sing | 1.08Å | 1.08Å | |
| C20 | H50 | sing | 1.09Å | 1.10Å | |
| C21 | H51 | sing | 1.09Å | 1.10Å | |
| C21 | H52 | sing | 1.09Å | 1.10Å | |
| C22 | H54 | sing | 1.09Å | 1.10Å | |
| C22 | H53 | sing | 1.09Å | 1.10Å | |
| C24 | H56 | sing | 1.09Å | 1.10Å | |
| C24 | H55 | sing | 1.09Å | 1.10Å | |
| C25 | H57 | sing | 1.09Å | 1.10Å | |
| C26 | H59 | sing | 1.09Å | 1.10Å | |
| C26 | H58 | sing | 1.09Å | 1.10Å | |
| C27 | H60 | sing | 1.09Å | 1.10Å | |
| C27 | H61 | sing | 1.09Å | 1.10Å | |
| C5 | H40 | sing | 1.09Å | 1.10Å | |
| C5 | H41 | sing | 1.09Å | 1.10Å | |
| C7 | H42 | sing | 1.09Å | 1.10Å | |
| C7 | H43 | sing | 1.09Å | 1.10Å | |
| C9 | H44 | sing | 1.09Å | 1.10Å | |
| C9 | H45 | sing | 1.09Å | 1.10Å | |
| C29 | H63 | sing | 1.09Å | 1.10Å | |
| C29 | H62 | sing | 1.09Å | 1.10Å | |
| C30 | H65 | sing | 1.09Å | 1.10Å | |
| C30 | H64 | sing | 1.09Å | 1.10Å | |
| C31 | H67 | sing | 1.09Å | 1.10Å | |
| C31 | H66 | sing | 1.09Å | 1.10Å | |
| C32 | H69 | sing | 1.09Å | 1.10Å | |
| C32 | H68 | sing | 1.09Å | 1.10Å | |
| C33 | H70 | sing | 1.09Å | 1.10Å | |
| C34 | H72 | sing | 1.09Å | 1.10Å | |
| C34 | H71 | sing | 1.09Å | 1.10Å | |
| C35 | H73 | sing | 1.09Å | 1.10Å | |
| C35 | H74 | sing | 1.09Å | 1.10Å | |
| N39 | H76 | sing | 0.97Å | 1.00Å | |
| N39 | H75 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C31 | 123.7° | 120.7° |
| C2 | N1 | C35 | 112.4° | 120.6° |
| N1 | C2 | O3 | 119.3° | 120.0° |
| N1 | C2 | N4 | 120.7° | 120.0° |
| C31 | N1 | C35 | 107.5° | 118.7° |
| N1 | C31 | C32 | 104.8° | 108.8° |
| N1 | C31 | H67 | 110.6° | 109.6° |
| N1 | C31 | H66 | 110.6° | 109.6° |
| N1 | C35 | C34 | 107.3° | 108.5° |
| N1 | C35 | H73 | 110.0° | 109.5° |
| N1 | C35 | H74 | 110.0° | 109.6° |
| O3 | C2 | N4 | 120.0° | 120.0° |
| C2 | N4 | C5 | 118.0° | 127.2° |
| C2 | N4 | C11 | 129.8° | 127.3° |
| C5 | N4 | C11 | 112.1° | 105.5° |
| N4 | C5 | C6 | 101.2° | 107.3° |
| N4 | C5 | H40 | 111.5° | 109.9° |
| N4 | C5 | H41 | 111.5° | 109.9° |
| N4 | C11 | C10 | 100.0° | 107.3° |
| N4 | C11 | H47 | 111.8° | 109.9° |
| N4 | C11 | H46 | 111.8° | 110.0° |
| C5 | C6 | C7 | 135.9° | 140.0° |
| C5 | C6 | C10 | 110.9° | 110.0° |
| C6 | C5 | H40 | 111.5° | 109.9° |
| C6 | C5 | H41 | 111.5° | 109.9° |
| C7 | C6 | C10 | 113.2° | 110.0° |
| C6 | C7 | N8 | 99.8° | 107.3° |
| C6 | C7 | H42 | 111.8° | 109.8° |
| C6 | C7 | H43 | 111.8° | 109.9° |
| C6 | C10 | C9 | 113.5° | 110.0° |
| C6 | C10 | C11 | 113.7° | 110.0° |
| C7 | N8 | C9 | 112.0° | 105.5° |
| C7 | N8 | C12 | 120.8° | 127.3° |
| N8 | C7 | H42 | 111.8° | 109.9° |
| N8 | C7 | H43 | 111.8° | 109.9° |
| C9 | N8 | C12 | 126.9° | 127.2° |
| N8 | C9 | C10 | 101.4° | 107.3° |
| N8 | C9 | H44 | 111.5° | 109.9° |
| N8 | C9 | H45 | 111.4° | 109.8° |
| N8 | C12 | O13 | 120.7° | 120.0° |
| N8 | C12 | C14 | 119.8° | 120.0° |
| C9 | C10 | C11 | 132.8° | 140.1° |
| C10 | C9 | H44 | 111.4° | 109.7° |
| C10 | C9 | H45 | 111.4° | 110.2° |
| C10 | C11 | H47 | 111.8° | 109.9° |
| C10 | C11 | H46 | 111.8° | 109.9° |
| O13 | C12 | C14 | 119.6° | 120.0° |
| C12 | C14 | C15 | 122.7° | 120.9° |
| C12 | C14 | C19 | 117.2° | 120.9° |
| C15 | C14 | C19 | 120.1° | 118.2° |
| C14 | C15 | C16 | 117.1° | 119.0° |
| C14 | C15 | H48 | 121.5° | 120.5° |
| C14 | C19 | C18 | 117.8° | 119.1° |
| C14 | C19 | H49 | 121.1° | 120.4° |
| C15 | C16 | N17 | 125.1° | 120.8° |
| C15 | C16 | O23 | 113.8° | 119.6° |
| C16 | C15 | H48 | 121.5° | 120.5° |
| N17 | C16 | O23 | 121.0° | 119.6° |
| C16 | N17 | C18 | 117.6° | 121.9° |
| C16 | O23 | C24 | 117.1° | 116.9° |
| N17 | C18 | C19 | 122.3° | 121.0° |
| N17 | C18 | C20 | 114.3° | 119.5° |
| C19 | C18 | C20 | 123.4° | 119.5° |
| C18 | C19 | H49 | 121.1° | 120.4° |
| C18 | C20 | C21 | 121.3° | 117.5° |
| C18 | C20 | C22 | 120.5° | 117.5° |
| C18 | C20 | H50 | 115.2° | 115.6° |
| C21 | C20 | C22 | 60.1° | 60.0° |
| C20 | C21 | C22 | 59.7° | 60.0° |
| C21 | C20 | H50 | 114.2° | 117.5° |
| C20 | C21 | H51 | 120.0° | 117.5° |
| C20 | C21 | H52 | 120.1° | 117.6° |
| C20 | C22 | C21 | 60.2° | 60.0° |
| C22 | C20 | H50 | 114.4° | 117.6° |
| C20 | C22 | H54 | 120.0° | 117.5° |
| C20 | C22 | H53 | 120.0° | 117.5° |
| C22 | C21 | H51 | 120.0° | 117.5° |
| C22 | C21 | H52 | 120.1° | 117.5° |
| C21 | C22 | H54 | 120.0° | 117.5° |
| C21 | C22 | H53 | 120.0° | 117.5° |
| O23 | C24 | C25 | 105.7° | 109.5° |
| O23 | C24 | H56 | 110.4° | 109.5° |
| O23 | C24 | H55 | 110.4° | 109.5° |
| C24 | C25 | C26 | 105.5° | 109.6° |
| C24 | C25 | C30 | 109.9° | 109.5° |
| C25 | C24 | H56 | 110.4° | 109.4° |
| C25 | C24 | H55 | 110.4° | 109.5° |
| C24 | C25 | H57 | 110.5° | 109.5° |
| C26 | C25 | C30 | 109.7° | 109.0° |
| C25 | C26 | C27 | 109.5° | 109.2° |
| C26 | C25 | H57 | 110.7° | 109.6° |
| C25 | C26 | H59 | 109.5° | 109.5° |
| C25 | C26 | H58 | 109.5° | 109.5° |
| C25 | C30 | C29 | 108.6° | 109.2° |
| C30 | C25 | H57 | 110.5° | 109.6° |
| C25 | C30 | H65 | 109.7° | 109.5° |
| C25 | C30 | H64 | 109.7° | 109.5° |
| C26 | C27 | O28 | 110.2° | 109.4° |
| C27 | C26 | H59 | 109.4° | 109.5° |
| C27 | C26 | H58 | 109.5° | 109.5° |
| C26 | C27 | H60 | 109.3° | 109.5° |
| C26 | C27 | H61 | 109.3° | 109.5° |
| C27 | O28 | C29 | 112.7° | 114.1° |
| O28 | C27 | H60 | 109.3° | 109.5° |
| O28 | C27 | H61 | 109.3° | 109.5° |
| O28 | C29 | C30 | 110.8° | 109.4° |
| O28 | C29 | H63 | 109.2° | 109.5° |
| O28 | C29 | H62 | 109.1° | 109.5° |
| C30 | C29 | H63 | 109.1° | 109.5° |
| C30 | C29 | H62 | 109.1° | 109.5° |
| C29 | C30 | H65 | 109.7° | 109.5° |
| C29 | C30 | H64 | 109.7° | 109.6° |
| C31 | C32 | C33 | 109.5° | 109.3° |
| C32 | C31 | H67 | 110.6° | 109.6° |
| C32 | C31 | H66 | 110.6° | 109.6° |
| C31 | C32 | H69 | 109.5° | 109.6° |
| C31 | C32 | H68 | 109.5° | 109.5° |
| C32 | C33 | C34 | 108.6° | 109.5° |
| C32 | C33 | S36 | 112.0° | 109.5° |
| C33 | C32 | H69 | 109.5° | 109.5° |
| C33 | C32 | H68 | 109.5° | 109.5° |
| C32 | C33 | H70 | 109.2° | 109.5° |
| C34 | C33 | S36 | 111.1° | 109.5° |
| C33 | C34 | C35 | 111.7° | 109.3° |
| C34 | C33 | H70 | 109.2° | 109.4° |
| C33 | C34 | H72 | 108.9° | 109.5° |
| C33 | C34 | H71 | 108.9° | 109.6° |
| C33 | S36 | O37 | 109.1° | 110.5° |
| C33 | S36 | O38 | 106.8° | 110.6° |
| C33 | S36 | N39 | 100.7° | 104.4° |
| S36 | C33 | H70 | 106.6° | 109.5° |
| C35 | C34 | H72 | 108.9° | 109.6° |
| C35 | C34 | H71 | 108.9° | 109.4° |
| C34 | C35 | H73 | 110.0° | 109.7° |
| C34 | C35 | H74 | 110.0° | 109.7° |
| O37 | S36 | O38 | 117.4° | 121.1° |
| O37 | S36 | N39 | 110.1° | 104.3° |
| O38 | S36 | N39 | 111.3° | 104.3° |
| S36 | N39 | H76 | 109.5° | 120.0° |
| S36 | N39 | H75 | 109.5° | 120.0° |
| H47 | C11 | H46 | 109.5° | 109.9° |
| H51 | C21 | H52 | 109.5° | 115.5° |
| H54 | C22 | H53 | 109.4° | 115.5° |
| H56 | C24 | H55 | 109.4° | 109.5° |
| H59 | C26 | H58 | 109.5° | 109.5° |
| H60 | C27 | H61 | 109.5° | 109.5° |
| H40 | C5 | H41 | 109.5° | 110.0° |
| H42 | C7 | H43 | 109.5° | 110.0° |
| H44 | C9 | H45 | 109.5° | 110.0° |
| H63 | C29 | H62 | 109.5° | 109.5° |
| H65 | C30 | H64 | 109.5° | 109.6° |
| H67 | C31 | H66 | 109.5° | 109.7° |
| H69 | C32 | H68 | 109.5° | 109.5° |
| H72 | C34 | H71 | 109.5° | 109.5° |
| H73 | C35 | H74 | 109.5° | 109.7° |
| H76 | N39 | H75 | 109.5° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | C31 | C35 | 133.6° | 179.7° |
| N1 | C2 | O3 | N4 | 177.7° | 180.0° |
| N1 | C2 | N4 | C5 | 175.7° | 172.3° |
| N1 | C2 | N4 | C11 | 8.6° | 7.7° |
| C2 | N1 | C31 | C32 | 153.5° | 126.4° |
| C2 | N1 | C35 | C34 | 155.1° | 126.4° |
| C2 | N1 | C31 | H67 | 34.2° | 6.7° |
| C2 | N1 | C31 | H66 | 87.3° | 113.7° |
| C2 | N1 | C35 | H73 | 85.2° | 113.8° |
| C2 | N1 | C35 | H74 | 35.4° | 6.7° |
| C31 | N1 | C2 | O3 | 19.3° | 171.1° |
| C31 | N1 | C2 | N4 | 158.3° | 8.8° |
| N1 | C31 | C32 | H67 | 119.3° | 119.8° |
| N1 | C31 | C32 | H66 | 119.3° | 119.8° |
| N1 | C31 | C32 | C33 | 69.4° | 54.7° |
| C31 | N1 | C35 | C34 | 65.5° | 53.9° |
| N1 | C31 | H67 | H66 | 122.1° | 120.4° |
| N1 | C31 | C32 | H69 | 50.6° | 65.3° |
| N1 | C31 | C32 | H68 | 170.6° | 174.6° |
| C31 | N1 | C35 | H73 | 54.1° | 65.9° |
| C31 | N1 | C35 | H74 | 174.8° | 173.7° |
| C35 | N1 | C2 | O3 | 112.4° | 9.2° |
| C35 | N1 | C2 | N4 | 70.0° | 170.8° |
| C35 | N1 | C31 | C32 | 72.9° | 53.9° |
| N1 | C35 | C34 | C33 | 54.7° | 54.8° |
| N1 | C35 | C34 | H73 | 119.7° | 119.7° |
| N1 | C35 | C34 | H74 | 119.7° | 119.7° |
| C35 | N1 | C31 | H67 | 167.8° | 173.7° |
| C35 | N1 | C31 | H66 | 46.3° | 66.0° |
| N1 | C35 | C34 | H72 | 65.6° | 65.1° |
| N1 | C35 | C34 | H71 | 175.1° | 174.7° |
| N1 | C35 | H73 | H74 | 121.0° | 120.4° |
| O3 | C2 | N4 | C5 | 6.7° | 7.7° |
| O3 | C2 | N4 | C11 | 169.1° | 172.2° |
| C2 | N4 | C5 | C11 | 176.5° | 180.0° |
| C2 | N4 | C5 | C6 | 168.9° | 180.0° |
| C2 | N4 | C11 | C10 | 170.8° | 180.0° |
| C2 | N4 | C11 | H47 | 70.7° | 60.6° |
| C2 | N4 | C11 | H46 | 52.4° | 60.5° |
| C2 | N4 | C5 | H40 | 50.2° | 60.5° |
| C2 | N4 | C5 | H41 | 72.5° | 60.6° |
| N4 | C5 | C6 | H40 | 118.6° | 119.4° |
| N4 | C5 | C6 | H41 | 118.7° | 119.4° |
| N4 | C5 | C6 | C7 | 170.8° | 180.0° |
| N4 | C5 | C6 | C10 | 10.1° | 0.0° |
| C5 | N4 | C11 | C10 | 13.3° | 0.0° |
| C5 | N4 | C11 | H47 | 105.2° | 119.4° |
| C5 | N4 | C11 | H46 | 131.7° | 119.5° |
| N4 | C5 | H40 | H41 | 123.8° | 121.1° |
| C11 | N4 | C5 | C6 | 14.7° | 0.0° |
| N4 | C11 | C10 | C6 | 6.6° | 0.0° |
| N4 | C11 | C10 | C9 | 172.1° | 179.7° |
| N4 | C11 | C10 | H47 | 118.4° | 119.5° |
| N4 | C11 | C10 | H46 | 118.5° | 119.6° |
| N4 | C11 | H47 | H46 | 124.4° | 121.2° |
| C11 | N4 | C5 | H40 | 133.3° | 119.4° |
| C11 | N4 | C5 | H41 | 104.0° | 119.5° |
| C5 | C6 | C7 | C10 | 179.1° | 180.0° |
| C5 | C6 | C7 | N8 | 177.7° | 180.0° |
| C5 | C6 | C10 | C9 | 178.7° | 179.8° |
| C5 | C6 | C10 | C11 | 2.3° | 0.0° |
| C6 | C5 | H40 | H41 | 123.9° | 121.1° |
| C5 | C6 | C7 | H42 | 63.9° | 60.6° |
| C5 | C6 | C7 | H43 | 59.2° | 60.6° |
| C6 | C7 | N8 | H42 | 118.4° | 119.4° |
| C6 | C7 | N8 | H43 | 118.4° | 119.4° |
| C6 | C7 | N8 | C9 | 1.8° | 0.2° |
| C6 | C7 | N8 | C12 | 176.2° | 180.0° |
| C7 | C6 | C10 | C9 | 0.6° | 0.2° |
| C7 | C6 | C10 | C11 | 178.4° | 180.0° |
| C7 | C6 | C5 | H40 | 52.2° | 60.6° |
| C7 | C6 | C5 | H41 | 70.5° | 60.6° |
| C6 | C7 | H42 | H43 | 124.5° | 121.1° |
| C10 | C6 | C7 | N8 | 1.4° | 0.0° |
| C6 | C10 | C9 | N8 | 0.6° | 0.3° |
| C6 | C10 | C9 | C11 | 178.7° | 179.7° |
| C6 | C10 | C11 | H47 | 111.8° | 119.4° |
| C6 | C10 | C11 | H46 | 125.1° | 119.6° |
| C10 | C6 | C5 | H40 | 128.7° | 119.4° |
| C10 | C6 | C5 | H41 | 108.6° | 119.4° |
| C10 | C6 | C7 | H42 | 117.0° | 119.5° |
| C10 | C6 | C7 | H43 | 119.9° | 119.4° |
| C6 | C10 | C9 | H44 | 118.1° | 119.6° |
| C6 | C10 | C9 | H45 | 119.3° | 119.2° |
| C7 | N8 | C9 | C12 | 173.9° | 179.8° |
| C7 | N8 | C9 | C10 | 1.5° | 0.3° |
| C7 | N8 | C12 | O13 | 0.1° | 4.8° |
| C7 | N8 | C12 | C14 | 179.9° | 175.1° |
| N8 | C7 | H42 | H43 | 124.5° | 121.1° |
| C7 | N8 | C9 | H44 | 117.2° | 119.4° |
| C7 | N8 | C9 | H45 | 120.2° | 119.4° |
| N8 | C9 | C10 | H44 | 118.7° | 119.3° |
| N8 | C9 | C10 | H45 | 118.7° | 119.5° |
| N8 | C9 | C10 | C11 | 179.3° | 180.0° |
| C9 | N8 | C12 | O13 | 173.5° | 175.4° |
| C9 | N8 | C12 | C14 | 6.6° | 4.6° |
| C9 | N8 | C7 | H42 | 116.6° | 119.2° |
| C9 | N8 | C7 | H43 | 120.2° | 119.6° |
| N8 | C9 | H44 | H45 | 123.8° | 121.0° |
| C12 | N8 | C9 | C10 | 175.5° | 179.9° |
| N8 | C12 | O13 | C14 | 179.8° | 179.9° |
| N8 | C12 | C14 | C15 | 126.8° | 6.0° |
| N8 | C12 | C14 | C19 | 56.8° | 173.9° |
| C12 | N8 | C7 | H42 | 57.8° | 60.6° |
| C12 | N8 | C7 | H43 | 65.4° | 60.6° |
| C12 | N8 | C9 | H44 | 56.8° | 60.8° |
| C12 | N8 | C9 | H45 | 65.9° | 60.4° |
| C9 | C10 | C11 | H47 | 69.5° | 60.2° |
| C9 | C10 | C11 | H46 | 53.6° | 60.7° |
| C10 | C9 | H44 | H45 | 123.7° | 121.3° |
| C10 | C11 | H47 | H46 | 124.4° | 121.0° |
| C11 | C10 | C9 | H44 | 60.6° | 60.7° |
| C11 | C10 | C9 | H45 | 62.0° | 60.5° |
| O13 | C12 | C14 | C15 | 53.4° | 174.0° |
| O13 | C12 | C14 | C19 | 123.0° | 6.0° |
| C12 | C14 | C15 | C19 | 176.4° | 180.0° |
| C12 | C14 | C15 | C16 | 175.8° | 180.0° |
| C12 | C14 | C19 | C18 | 177.0° | 179.5° |
| C12 | C14 | C15 | H48 | 4.1° | 0.2° |
| C12 | C14 | C19 | H49 | 3.0° | 0.5° |
| C14 | C15 | C16 | H48 | 180.0° | 179.8° |
| C14 | C15 | C16 | N17 | 0.2° | 0.3° |
| C14 | C15 | C16 | O23 | 179.3° | 179.8° |
| C15 | C14 | C19 | C18 | 0.5° | 0.5° |
| C15 | C14 | C19 | H49 | 179.5° | 179.5° |
| C19 | C14 | C15 | C16 | 0.5° | 0.0° |
| C14 | C19 | C18 | N17 | 1.9° | 0.8° |
| C14 | C19 | C18 | H49 | 180.0° | 180.0° |
| C14 | C19 | C18 | C20 | 176.5° | 180.0° |
| C19 | C14 | C15 | H48 | 179.5° | 179.8° |
| C15 | C16 | N17 | O23 | 179.0° | 179.9° |
| C15 | C16 | N17 | C18 | 1.1° | 0.1° |
| C15 | C16 | O23 | C24 | 178.2° | 180.0° |
| C16 | N17 | C18 | C19 | 2.2° | 0.5° |
| C16 | N17 | C18 | C20 | 176.3° | 179.7° |
| N17 | C16 | O23 | C24 | 2.7° | 0.1° |
| N17 | C16 | C15 | H48 | 179.8° | 179.9° |
| O23 | C16 | N17 | C18 | 177.9° | 180.0° |
| C16 | O23 | C24 | C25 | 179.8° | 180.0° |
| O23 | C16 | C15 | H48 | 0.8° | 0.0° |
| C16 | O23 | C24 | H56 | 60.7° | 60.1° |
| C16 | O23 | C24 | H55 | 60.4° | 60.0° |
| N17 | C18 | C19 | C20 | 178.4° | 179.2° |
| N17 | C18 | C20 | C21 | 18.6° | 94.2° |
| N17 | C18 | C20 | C22 | 52.9° | 162.8° |
| N17 | C18 | C19 | H49 | 178.1° | 179.2° |
| N17 | C18 | C20 | H50 | 163.3° | 51.4° |
| C19 | C18 | C20 | C21 | 159.9° | 85.0° |
| C19 | C18 | C20 | C22 | 128.6° | 16.4° |
| C19 | C18 | C20 | H50 | 15.2° | 129.4° |
| C18 | C20 | C21 | C22 | 109.6° | 107.5° |
| C18 | C20 | C21 | H50 | 145.1° | 144.9° |
| C18 | C20 | C22 | H50 | 144.1° | 145.1° |
| C20 | C18 | C19 | H49 | 3.5° | 0.0° |
| C18 | C20 | C21 | H51 | 141.0° | 145.0° |
| C18 | C20 | C21 | H52 | 0.2° | 0.0° |
| C18 | C20 | C22 | H54 | 1.3° | 0.1° |
| C18 | C20 | C22 | H53 | 139.6° | 145.0° |
| C21 | C20 | C22 | H50 | 105.0° | 107.5° |
| C20 | C21 | C22 | H51 | 109.4° | 107.5° |
| C20 | C21 | C22 | H52 | 109.4° | 107.6° |
| C20 | C21 | H51 | H52 | 144.9° | 145.8° |
| C21 | C20 | C22 | H54 | 109.5° | 107.5° |
| C21 | C20 | C22 | H53 | 109.5° | 107.5° |
| C20 | C22 | H54 | H53 | 144.6° | 145.6° |
| C22 | C21 | H51 | H52 | 144.9° | 145.6° |
| C21 | C22 | H54 | H53 | 144.6° | 145.8° |
| O23 | C24 | C25 | H56 | 119.4° | 120.0° |
| O23 | C24 | C25 | H55 | 119.4° | 120.0° |
| O23 | C24 | C25 | C26 | 169.5° | 175.0° |
| O23 | C24 | C25 | C30 | 72.3° | 65.4° |
| O23 | C24 | H56 | H55 | 121.7° | 120.1° |
| O23 | C24 | C25 | H57 | 49.8° | 54.8° |
| C24 | C25 | C26 | C30 | 118.3° | 119.9° |
| C24 | C25 | C26 | H57 | 119.6° | 120.2° |
| C24 | C25 | C30 | H57 | 122.2° | 120.2° |
| C24 | C25 | C26 | C27 | 174.4° | 176.9° |
| C24 | C25 | C30 | C29 | 171.4° | 176.9° |
| C25 | C24 | H56 | H55 | 121.7° | 120.0° |
| C24 | C25 | C26 | H59 | 65.6° | 63.2° |
| C24 | C25 | C26 | H58 | 54.4° | 56.9° |
| C24 | C25 | C30 | H65 | 51.5° | 57.0° |
| C24 | C25 | C30 | H64 | 68.8° | 63.2° |
| C26 | C25 | C30 | H57 | 122.3° | 119.9° |
| C25 | C26 | C27 | H59 | 120.0° | 119.9° |
| C25 | C26 | C27 | H58 | 120.0° | 119.9° |
| C25 | C26 | C27 | O28 | 57.5° | 57.6° |
| C26 | C25 | C30 | C29 | 55.8° | 56.9° |
| C26 | C25 | C24 | H56 | 50.0° | 65.0° |
| C26 | C25 | C24 | H55 | 71.1° | 55.0° |
| C25 | C26 | H59 | H58 | 120.0° | 120.1° |
| C25 | C26 | C27 | H60 | 62.6° | 62.4° |
| C25 | C26 | C27 | H61 | 177.6° | 177.6° |
| C26 | C25 | C30 | H65 | 64.0° | 62.9° |
| C26 | C25 | C30 | H64 | 175.7° | 176.9° |
| C30 | C25 | C26 | C27 | 56.1° | 57.0° |
| C25 | C30 | C29 | O28 | 57.3° | 57.6° |
| C25 | C30 | C29 | H65 | 119.8° | 119.9° |
| C25 | C30 | C29 | H64 | 119.9° | 119.9° |
| C30 | C25 | C24 | H56 | 168.2° | 54.6° |
| C30 | C25 | C24 | H55 | 47.1° | 174.6° |
| C30 | C25 | C26 | H59 | 176.1° | 176.9° |
| C30 | C25 | C26 | H58 | 63.9° | 63.0° |
| C25 | C30 | C29 | H63 | 62.9° | 62.4° |
| C25 | C30 | C29 | H62 | 177.5° | 177.6° |
| C25 | C30 | H65 | H64 | 120.4° | 120.1° |
| C26 | C27 | O28 | H60 | 120.1° | 120.0° |
| C26 | C27 | O28 | H61 | 120.1° | 120.0° |
| C26 | C27 | O28 | C29 | 60.5° | 61.2° |
| C27 | C26 | C25 | H57 | 66.0° | 62.9° |
| C27 | C26 | H59 | H58 | 120.0° | 120.1° |
| C26 | C27 | H60 | H61 | 119.7° | 120.1° |
| C27 | O28 | C29 | C30 | 61.0° | 61.2° |
| O28 | C27 | C26 | H59 | 177.5° | 177.6° |
| O28 | C27 | C26 | H58 | 62.5° | 62.3° |
| O28 | C27 | H60 | H61 | 119.7° | 120.0° |
| C27 | O28 | C29 | H63 | 59.2° | 58.8° |
| C27 | O28 | C29 | H62 | 178.8° | 178.9° |
| O28 | C29 | C30 | H63 | 120.2° | 120.0° |
| O28 | C29 | C30 | H62 | 120.2° | 120.0° |
| C29 | O28 | C27 | H60 | 59.7° | 58.8° |
| C29 | O28 | C27 | H61 | 179.5° | 178.9° |
| O28 | C29 | H63 | H62 | 119.4° | 120.1° |
| O28 | C29 | C30 | H65 | 62.5° | 62.3° |
| O28 | C29 | C30 | H64 | 177.2° | 177.5° |
| C29 | C30 | C25 | H57 | 66.5° | 63.0° |
| C30 | C29 | H63 | H62 | 119.4° | 120.0° |
| C29 | C30 | H65 | H64 | 120.4° | 120.2° |
| C31 | C32 | C33 | H69 | 120.0° | 120.0° |
| C31 | C32 | C33 | H68 | 120.0° | 119.9° |
| C31 | C32 | C33 | C34 | 58.5° | 61.4° |
| C31 | C32 | C33 | S36 | 178.4° | 178.6° |
| C32 | C31 | H67 | H66 | 122.1° | 120.4° |
| C31 | C32 | H69 | H68 | 120.0° | 120.1° |
| C31 | C32 | C33 | H70 | 60.5° | 58.6° |
| C32 | C33 | C34 | S36 | 123.7° | 120.1° |
| C32 | C33 | C34 | H70 | 119.0° | 120.0° |
| C32 | C33 | S36 | H70 | 119.3° | 120.0° |
| C32 | C33 | C34 | C35 | 51.3° | 61.4° |
| C32 | C33 | S36 | O37 | 63.9° | 63.4° |
| C32 | C33 | S36 | O38 | 168.3° | 73.4° |
| C32 | C33 | S36 | N39 | 52.0° | 175.0° |
| C33 | C32 | C31 | H67 | 171.3° | 174.4° |
| C33 | C32 | C31 | H66 | 49.9° | 65.2° |
| C33 | C32 | H69 | H68 | 120.0° | 120.0° |
| C32 | C33 | C34 | H72 | 69.0° | 58.6° |
| C32 | C33 | C34 | H71 | 171.6° | 178.7° |
| C34 | C33 | S36 | H70 | 118.9° | 119.9° |
| C33 | C34 | C35 | H72 | 120.3° | 119.9° |
| C33 | C34 | C35 | H71 | 120.3° | 120.0° |
| C34 | C33 | S36 | O37 | 174.4° | 56.7° |
| C34 | C33 | S36 | O38 | 46.6° | 166.5° |
| C34 | C33 | S36 | N39 | 69.8° | 54.9° |
| C34 | C33 | C32 | H69 | 61.5° | 58.6° |
| C34 | C33 | C32 | H68 | 178.5° | 178.7° |
| C33 | C34 | H72 | H71 | 119.0° | 120.1° |
| C33 | C34 | C35 | H73 | 64.9° | 64.9° |
| C33 | C34 | C35 | H74 | 174.4° | 174.5° |
| S36 | C33 | C34 | C35 | 175.0° | 178.5° |
| C33 | S36 | O37 | O38 | 121.6° | 131.5° |
| C33 | S36 | O37 | N39 | 109.7° | 111.7° |
| C33 | S36 | O38 | N39 | 109.0° | 111.7° |
| S36 | C33 | C32 | H69 | 61.7° | 61.4° |
| S36 | C33 | C32 | H68 | 58.4° | 58.6° |
| S36 | C33 | C34 | H72 | 54.6° | 61.5° |
| S36 | C33 | C34 | H71 | 64.7° | 58.6° |
| C33 | S36 | N39 | H76 | 180.0° | 150.0° |
| C33 | S36 | N39 | H75 | 60.0° | 30.0° |
| C35 | C34 | C33 | H70 | 67.7° | 58.6° |
| C35 | C34 | H72 | H71 | 119.0° | 120.1° |
| C34 | C35 | H73 | H74 | 121.0° | 120.6° |
| O37 | S36 | O38 | N39 | 128.2° | 116.8° |
| O37 | S36 | C33 | H70 | 55.4° | 176.6° |
| O37 | S36 | N39 | H76 | 64.9° | 34.0° |
| O37 | S36 | N39 | H75 | 175.1° | 146.0° |
| O38 | S36 | C33 | H70 | 72.3° | 46.6° |
| O38 | S36 | N39 | H76 | 67.1° | 93.9° |
| O38 | S36 | N39 | H75 | 52.9° | 86.1° |
| N39 | S36 | C33 | H70 | 171.3° | 65.0° |
| S36 | N39 | H76 | H75 | 120.0° | 180.0° |
| H50 | C20 | C21 | H51 | 4.0° | 0.1° |
| H50 | C20 | C21 | H52 | 145.3° | 145.0° |
| H50 | C20 | C22 | H54 | 145.4° | 145.0° |
| H50 | C20 | C22 | H53 | 4.5° | 0.1° |
| H51 | C21 | C22 | H54 | 141.1° | 145.0° |
| H51 | C21 | C22 | H53 | 0.2° | 0.0° |
| H52 | C21 | C22 | H54 | 0.2° | 0.1° |
| H52 | C21 | C22 | H53 | 141.1° | 145.0° |
| H56 | C24 | C25 | H57 | 69.6° | 174.8° |
| H55 | C24 | C25 | H57 | 169.2° | 65.2° |
| H57 | C25 | C26 | H59 | 54.0° | 57.0° |
| H57 | C25 | C26 | H58 | 174.0° | 177.1° |
| H57 | C25 | C30 | H65 | 173.7° | 177.1° |
| H57 | C25 | C30 | H64 | 53.4° | 57.0° |
| H59 | C26 | C27 | H60 | 57.4° | 57.6° |
| H59 | C26 | C27 | H61 | 62.4° | 62.5° |
| H58 | C26 | C27 | H60 | 177.4° | 177.7° |
| H58 | C26 | C27 | H61 | 57.6° | 57.6° |
| H63 | C29 | C30 | H65 | 177.2° | 177.7° |
| H63 | C29 | C30 | H64 | 56.9° | 57.5° |
| H62 | C29 | C30 | H65 | 57.7° | 57.7° |
| H62 | C29 | C30 | H64 | 62.6° | 62.5° |
| H67 | C31 | C32 | H69 | 68.7° | 54.5° |
| H67 | C31 | C32 | H68 | 51.3° | 65.7° |
| H66 | C31 | C32 | H69 | 169.8° | 174.9° |
| H66 | C31 | C32 | H68 | 70.1° | 54.7° |
| H69 | C32 | C33 | H70 | 179.5° | 178.6° |
| H68 | C32 | C33 | H70 | 59.4° | 61.3° |
| H70 | C33 | C34 | H72 | 172.0° | 178.6° |
| H70 | C33 | C34 | H71 | 52.6° | 61.3° |
| H72 | C34 | C35 | H73 | 174.8° | 175.2° |
| H72 | C34 | C35 | H74 | 54.1° | 54.6° |
| H71 | C34 | C35 | H73 | 55.4° | 55.1° |
| H71 | C34 | C35 | H74 | 65.3° | 65.5° |
