XFO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.52Å | 1.46Å | |
| C1 | C5 | sing | 1.54Å | 1.56Å | |
| C2 | C3 | doub | 1.30Å | 1.33Å | |
| C2 | C20 | sing | 1.51Å | 1.49Å | |
| C3 | C4 | sing | 1.52Å | 1.51Å | |
| C3 | C18 | sing | 1.51Å | 1.49Å | |
| C4 | C5 | sing | 1.54Å | 1.53Å | |
| C5 | C6 | sing | 1.51Å | 1.51Å | |
| C6 | N7 | sing | 1.35Å | 1.36Å | |
| C6 | O17 | doub | 1.21Å | 1.23Å | |
| N7 | C8 | sing | 1.47Å | 1.48Å | |
| N7 | C16 | sing | 1.47Å | 1.47Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C10 | S11 | sing | 1.81Å | 1.78Å | |
| C10 | C15 | sing | 1.53Å | 1.53Å | |
| S11 | O12 | doub | 1.42Å | 1.43Å | |
| S11 | O13 | doub | 1.42Å | 1.43Å | |
| S11 | N14 | sing | 1.66Å | 1.55Å | |
| C15 | C16 | sing | 1.53Å | 1.52Å | |
| C18 | N19 | sing | 1.47Å | 1.47Å | |
| N19 | C20 | sing | 1.47Å | 1.45Å | |
| N19 | C21 | sing | 1.35Å | 1.34Å | |
| C21 | O22 | doub | 1.21Å | 1.22Å | |
| C21 | C23 | sing | 1.48Å | 1.51Å | |
| C23 | C24 | doub | 1.40Å | 1.38Å | Aromatic |
| C23 | C28 | sing | 1.40Å | 1.39Å | Aromatic |
| C24 | C25 | sing | 1.39Å | 1.39Å | Aromatic |
| C25 | N26 | doub | 1.32Å | 1.33Å | Aromatic |
| C25 | O32 | sing | 1.36Å | 1.35Å | |
| N26 | C27 | sing | 1.32Å | 1.34Å | Aromatic |
| C27 | C28 | doub | 1.38Å | 1.39Å | Aromatic |
| C27 | C29 | sing | 1.51Å | 1.51Å | |
| C29 | C30 | sing | 1.53Å | 1.50Å | |
| C29 | C31 | sing | 1.53Å | 1.50Å | |
| C30 | C31 | sing | 1.53Å | 1.48Å | |
| O32 | C33 | sing | 1.43Å | 1.45Å | |
| C33 | C34 | sing | 1.53Å | 1.52Å | |
| C34 | C35 | sing | 1.53Å | 1.53Å | |
| C34 | C39 | sing | 1.53Å | 1.52Å | |
| C35 | C36 | sing | 1.53Å | 1.53Å | |
| C36 | O37 | sing | 1.43Å | 1.43Å | |
| O37 | C38 | sing | 1.43Å | 1.45Å | |
| C38 | C39 | sing | 1.53Å | 1.52Å | |
| C10 | H49 | sing | 1.09Å | 1.10Å | |
| C15 | H52 | sing | 1.09Å | 1.10Å | |
| C15 | H53 | sing | 1.09Å | 1.10Å | |
| C16 | H55 | sing | 1.09Å | 1.10Å | |
| C16 | H54 | sing | 1.09Å | 1.10Å | |
| C18 | H56 | sing | 1.09Å | 1.10Å | |
| C18 | H57 | sing | 1.09Å | 1.10Å | |
| C20 | H59 | sing | 1.09Å | 1.10Å | |
| C20 | H58 | sing | 1.09Å | 1.10Å | |
| C24 | H60 | sing | 1.08Å | 1.08Å | |
| C28 | H61 | sing | 1.08Å | 1.08Å | |
| C1 | H41 | sing | 1.09Å | 1.10Å | |
| C1 | H40 | sing | 1.09Å | 1.10Å | |
| C4 | H43 | sing | 1.09Å | 1.10Å | |
| C4 | H42 | sing | 1.09Å | 1.10Å | |
| C5 | H44 | sing | 1.09Å | 1.10Å | |
| C8 | H45 | sing | 1.09Å | 1.10Å | |
| C8 | H46 | sing | 1.09Å | 1.10Å | |
| C9 | H47 | sing | 1.09Å | 1.10Å | |
| C9 | H48 | sing | 1.09Å | 1.10Å | |
| N14 | H50 | sing | 0.97Å | 1.00Å | |
| N14 | H51 | sing | 0.97Å | 1.00Å | |
| C29 | H62 | sing | 1.09Å | 1.10Å | |
| C30 | H64 | sing | 1.09Å | 1.10Å | |
| C30 | H63 | sing | 1.09Å | 1.10Å | |
| C31 | H66 | sing | 1.09Å | 1.10Å | |
| C31 | H65 | sing | 1.09Å | 1.10Å | |
| C33 | H68 | sing | 1.09Å | 1.10Å | |
| C33 | H67 | sing | 1.09Å | 1.10Å | |
| C34 | H69 | sing | 1.09Å | 1.10Å | |
| C35 | H71 | sing | 1.09Å | 1.10Å | |
| C35 | H70 | sing | 1.09Å | 1.10Å | |
| C36 | H72 | sing | 1.09Å | 1.10Å | |
| C36 | H73 | sing | 1.09Å | 1.10Å | |
| C38 | H75 | sing | 1.09Å | 1.10Å | |
| C38 | H74 | sing | 1.09Å | 1.10Å | |
| C39 | H77 | sing | 1.09Å | 1.10Å | |
| C39 | H76 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C5 | 102.4° | 104.8° |
| C1 | C2 | C3 | 111.8° | 110.9° |
| C1 | C2 | C20 | 136.7° | 139.2° |
| C2 | C1 | H41 | 111.2° | 110.3° |
| C2 | C1 | H40 | 111.2° | 110.4° |
| C1 | C5 | C4 | 103.5° | 101.3° |
| C1 | C5 | C6 | 111.4° | 111.0° |
| C5 | C1 | H41 | 111.2° | 110.4° |
| C5 | C1 | H40 | 111.2° | 110.4° |
| C1 | C5 | H44 | 108.4° | 111.1° |
| C3 | C2 | C20 | 111.3° | 109.9° |
| C2 | C3 | C4 | 111.6° | 110.8° |
| C2 | C3 | C18 | 112.7° | 110.0° |
| C2 | C20 | N19 | 101.7° | 107.3° |
| C2 | C20 | H59 | 111.4° | 109.9° |
| C2 | C20 | H58 | 111.4° | 109.8° |
| C4 | C3 | C18 | 135.6° | 139.2° |
| C3 | C4 | C5 | 101.4° | 104.8° |
| C3 | C4 | H43 | 111.5° | 110.4° |
| C3 | C4 | H42 | 111.4° | 110.4° |
| C3 | C18 | N19 | 100.4° | 107.3° |
| C3 | C18 | H56 | 111.7° | 109.9° |
| C3 | C18 | H57 | 111.7° | 110.0° |
| C4 | C5 | C6 | 115.5° | 111.1° |
| C5 | C4 | H43 | 111.5° | 110.4° |
| C5 | C4 | H42 | 111.5° | 110.4° |
| C4 | C5 | H44 | 108.7° | 111.1° |
| C5 | C6 | N7 | 117.3° | 120.0° |
| C5 | C6 | O17 | 120.3° | 120.0° |
| C6 | C5 | H44 | 109.0° | 111.0° |
| N7 | C6 | O17 | 122.3° | 120.0° |
| C6 | N7 | C8 | 125.8° | 120.6° |
| C6 | N7 | C16 | 122.3° | 120.6° |
| C8 | N7 | C16 | 111.8° | 118.8° |
| N7 | C8 | C9 | 112.3° | 108.8° |
| N7 | C8 | H45 | 108.8° | 109.6° |
| N7 | C8 | H46 | 108.7° | 109.6° |
| N7 | C16 | C15 | 110.7° | 108.7° |
| N7 | C16 | H55 | 109.2° | 109.6° |
| N7 | C16 | H54 | 109.1° | 109.8° |
| C8 | C9 | C10 | 108.0° | 109.3° |
| C9 | C8 | H45 | 108.8° | 109.6° |
| C9 | C8 | H46 | 108.8° | 109.6° |
| C8 | C9 | H47 | 109.8° | 109.5° |
| C8 | C9 | H48 | 109.8° | 109.5° |
| C9 | C10 | S11 | 112.0° | 109.4° |
| C9 | C10 | C15 | 112.5° | 109.5° |
| C9 | C10 | H49 | 108.2° | 109.5° |
| C10 | C9 | H47 | 109.8° | 109.5° |
| C10 | C9 | H48 | 109.8° | 109.5° |
| S11 | C10 | C15 | 109.9° | 109.4° |
| C10 | S11 | O12 | 98.0° | 110.6° |
| C10 | S11 | O13 | 111.9° | 110.6° |
| C10 | S11 | N14 | 105.8° | 104.4° |
| S11 | C10 | H49 | 105.6° | 109.5° |
| C10 | C15 | C16 | 111.0° | 109.3° |
| C15 | C10 | H49 | 108.2° | 109.4° |
| C10 | C15 | H52 | 109.1° | 109.5° |
| C10 | C15 | H53 | 109.1° | 109.5° |
| O12 | S11 | O13 | 121.0° | 121.0° |
| O12 | S11 | N14 | 111.3° | 104.3° |
| O13 | S11 | N14 | 107.6° | 104.2° |
| S11 | N14 | H50 | 109.5° | 120.0° |
| S11 | N14 | H51 | 109.5° | 120.0° |
| C16 | C15 | H52 | 109.1° | 109.5° |
| C16 | C15 | H53 | 109.1° | 109.5° |
| C15 | C16 | H55 | 109.2° | 109.6° |
| C15 | C16 | H54 | 109.2° | 109.6° |
| C18 | N19 | C20 | 113.8° | 105.5° |
| C18 | N19 | C21 | 118.2° | 127.2° |
| N19 | C18 | H56 | 111.7° | 109.9° |
| N19 | C18 | H57 | 111.7° | 109.8° |
| C20 | N19 | C21 | 128.1° | 127.2° |
| N19 | C20 | H59 | 111.4° | 109.9° |
| N19 | C20 | H58 | 111.4° | 110.0° |
| N19 | C21 | O22 | 122.4° | 120.0° |
| N19 | C21 | C23 | 118.9° | 120.0° |
| O22 | C21 | C23 | 118.7° | 120.0° |
| C21 | C23 | C24 | 122.2° | 120.9° |
| C21 | C23 | C28 | 118.3° | 120.9° |
| C24 | C23 | C28 | 119.0° | 118.2° |
| C23 | C24 | C25 | 117.1° | 119.0° |
| C23 | C24 | H60 | 121.5° | 120.5° |
| C23 | C28 | C27 | 120.2° | 119.1° |
| C23 | C28 | H61 | 119.9° | 120.5° |
| C24 | C25 | N26 | 124.2° | 120.7° |
| C24 | C25 | O32 | 116.1° | 119.6° |
| C25 | C24 | H60 | 121.5° | 120.5° |
| N26 | C25 | O32 | 119.7° | 119.7° |
| C25 | N26 | C27 | 118.9° | 122.0° |
| C25 | O32 | C33 | 117.2° | 117.0° |
| N26 | C27 | C28 | 120.4° | 121.0° |
| N26 | C27 | C29 | 118.1° | 119.5° |
| C28 | C27 | C29 | 121.5° | 119.5° |
| C27 | C28 | H61 | 120.0° | 120.4° |
| C27 | C29 | C30 | 119.0° | 117.5° |
| C27 | C29 | C31 | 118.5° | 117.5° |
| C27 | C29 | H62 | 116.0° | 115.6° |
| C30 | C29 | C31 | 59.0° | 60.0° |
| C29 | C30 | C31 | 60.4° | 60.0° |
| C30 | C29 | H62 | 116.1° | 117.5° |
| C29 | C30 | H64 | 120.0° | 117.5° |
| C29 | C30 | H63 | 119.9° | 117.6° |
| C29 | C31 | C30 | 60.7° | 60.0° |
| C31 | C29 | H62 | 116.2° | 117.5° |
| C29 | C31 | H66 | 119.9° | 117.6° |
| C29 | C31 | H65 | 119.9° | 117.5° |
| C31 | C30 | H64 | 119.9° | 117.5° |
| C31 | C30 | H63 | 119.9° | 117.5° |
| C30 | C31 | H66 | 119.9° | 117.5° |
| C30 | C31 | H65 | 119.9° | 117.5° |
| O32 | C33 | C34 | 108.2° | 109.5° |
| O32 | C33 | H68 | 109.8° | 109.5° |
| O32 | C33 | H67 | 109.8° | 109.4° |
| C33 | C34 | C35 | 112.3° | 109.6° |
| C33 | C34 | C39 | 108.6° | 109.6° |
| C34 | C33 | H68 | 109.8° | 109.5° |
| C34 | C33 | H67 | 109.8° | 109.5° |
| C33 | C34 | H69 | 109.0° | 109.5° |
| C35 | C34 | C39 | 109.1° | 109.0° |
| C34 | C35 | C36 | 110.5° | 109.2° |
| C35 | C34 | H69 | 108.9° | 109.6° |
| C34 | C35 | H71 | 109.2° | 109.5° |
| C34 | C35 | H70 | 109.2° | 109.5° |
| C34 | C39 | C38 | 112.2° | 109.2° |
| C39 | C34 | H69 | 109.0° | 109.6° |
| C34 | C39 | H77 | 108.8° | 109.5° |
| C34 | C39 | H76 | 108.8° | 109.5° |
| C35 | C36 | O37 | 111.0° | 109.4° |
| C36 | C35 | H71 | 109.2° | 109.5° |
| C36 | C35 | H70 | 109.2° | 109.6° |
| C35 | C36 | H72 | 109.1° | 109.5° |
| C35 | C36 | H73 | 109.1° | 109.5° |
| C36 | O37 | C38 | 111.8° | 114.1° |
| O37 | C36 | H72 | 109.1° | 109.6° |
| O37 | C36 | H73 | 109.1° | 109.4° |
| O37 | C38 | C39 | 111.6° | 109.4° |
| O37 | C38 | H75 | 109.0° | 109.5° |
| O37 | C38 | H74 | 109.0° | 109.4° |
| C39 | C38 | H75 | 108.9° | 109.5° |
| C39 | C38 | H74 | 108.9° | 109.5° |
| C38 | C39 | H77 | 108.8° | 109.6° |
| C38 | C39 | H76 | 108.8° | 109.5° |
| H52 | C15 | H53 | 109.5° | 109.5° |
| H55 | C16 | H54 | 109.5° | 109.6° |
| H56 | C18 | H57 | 109.5° | 109.8° |
| H59 | C20 | H58 | 109.5° | 109.9° |
| H41 | C1 | H40 | 109.5° | 110.5° |
| H43 | C4 | H42 | 109.5° | 110.4° |
| H45 | C8 | H46 | 109.5° | 109.7° |
| H47 | C9 | H48 | 109.5° | 109.5° |
| H50 | N14 | H51 | 109.5° | 120.0° |
| H64 | C30 | H63 | 109.5° | 115.5° |
| H66 | C31 | H65 | 109.5° | 115.5° |
| H68 | C33 | H67 | 109.5° | 109.4° |
| H71 | C35 | H70 | 109.5° | 109.6° |
| H72 | C36 | H73 | 109.4° | 109.5° |
| H75 | C38 | H74 | 109.5° | 109.5° |
| H77 | C39 | H76 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C5 | H41 | 118.9° | 118.8° |
| C2 | C1 | C5 | H40 | 118.9° | 118.8° |
| C1 | C2 | C3 | C20 | 176.3° | 180.0° |
| C1 | C2 | C3 | C4 | 0.4° | 0.0° |
| C1 | C2 | C3 | C18 | 178.1° | 180.0° |
| C2 | C1 | C5 | C4 | 28.7° | 25.4° |
| C2 | C1 | C5 | C6 | 153.4° | 143.4° |
| C1 | C2 | C20 | N19 | 175.3° | 180.0° |
| C1 | C2 | C20 | H59 | 65.9° | 60.5° |
| C1 | C2 | C20 | H58 | 56.6° | 60.5° |
| C2 | C1 | H41 | H40 | 123.3° | 122.3° |
| C2 | C1 | C5 | H44 | 86.6° | 92.6° |
| C5 | C1 | C2 | C3 | 18.1° | 16.9° |
| C5 | C1 | C2 | C20 | 156.8° | 163.1° |
| C1 | C5 | C4 | C3 | 28.4° | 25.4° |
| C1 | C5 | C4 | C6 | 122.0° | 117.9° |
| C1 | C5 | C4 | H44 | 115.1° | 118.0° |
| C1 | C5 | C6 | H44 | 119.6° | 124.0° |
| C1 | C5 | C6 | N7 | 81.2° | 180.0° |
| C1 | C5 | C6 | O17 | 96.6° | 0.0° |
| C5 | C1 | H41 | H40 | 123.2° | 122.4° |
| C1 | C5 | C4 | H43 | 90.3° | 93.5° |
| C1 | C5 | C4 | H42 | 147.1° | 144.2° |
| C2 | C3 | C4 | C18 | 178.0° | 179.9° |
| C2 | C3 | C4 | C5 | 19.0° | 16.9° |
| C2 | C3 | C18 | N19 | 2.4° | 0.1° |
| C3 | C2 | C20 | N19 | 0.4° | 0.0° |
| C2 | C3 | C18 | H56 | 120.9° | 119.5° |
| C2 | C3 | C18 | H57 | 116.1° | 119.5° |
| C3 | C2 | C20 | H59 | 119.1° | 119.5° |
| C3 | C2 | C20 | H58 | 118.4° | 119.5° |
| C3 | C2 | C1 | H41 | 137.0° | 135.7° |
| C3 | C2 | C1 | H40 | 100.7° | 101.9° |
| C2 | C3 | C4 | H43 | 99.7° | 102.0° |
| C2 | C3 | C4 | H42 | 137.7° | 135.8° |
| C20 | C2 | C3 | C4 | 176.7° | 180.0° |
| C20 | C2 | C3 | C18 | 1.8° | 0.0° |
| C2 | C20 | N19 | C18 | 1.2° | 0.0° |
| C2 | C20 | N19 | H59 | 118.7° | 119.4° |
| C2 | C20 | N19 | H58 | 118.7° | 119.4° |
| C2 | C20 | N19 | C21 | 177.5° | 180.0° |
| C2 | C20 | H59 | H58 | 123.6° | 121.0° |
| C20 | C2 | C1 | H41 | 37.9° | 44.3° |
| C20 | C2 | C1 | H40 | 84.4° | 78.1° |
| C3 | C4 | C5 | H43 | 118.7° | 118.9° |
| C3 | C4 | C5 | H42 | 118.7° | 118.8° |
| C3 | C4 | C5 | C6 | 150.4° | 143.4° |
| C4 | C3 | C18 | N19 | 175.6° | 180.0° |
| C4 | C3 | C18 | H56 | 57.1° | 60.5° |
| C4 | C3 | C18 | H57 | 65.9° | 60.6° |
| C3 | C4 | H43 | H42 | 123.8° | 122.3° |
| C3 | C4 | C5 | H44 | 86.7° | 92.6° |
| C18 | C3 | C4 | C5 | 159.0° | 163.0° |
| C3 | C18 | N19 | H56 | 118.5° | 119.5° |
| C3 | C18 | N19 | H57 | 118.5° | 119.5° |
| C3 | C18 | N19 | C20 | 2.1° | 0.0° |
| C3 | C18 | N19 | C21 | 176.7° | 180.0° |
| C3 | C18 | H56 | H57 | 124.3° | 121.1° |
| C18 | C3 | C4 | H43 | 82.3° | 78.1° |
| C18 | C3 | C4 | H42 | 40.3° | 44.2° |
| C4 | C5 | C6 | H44 | 122.7° | 124.1° |
| C4 | C5 | C6 | N7 | 161.0° | 68.1° |
| C4 | C5 | C6 | O17 | 21.1° | 111.8° |
| C4 | C5 | C1 | H41 | 147.6° | 144.2° |
| C4 | C5 | C1 | H40 | 90.1° | 93.4° |
| C5 | C4 | H43 | H42 | 123.8° | 122.3° |
| C5 | C6 | N7 | O17 | 177.8° | 179.9° |
| C5 | C6 | N7 | C8 | 1.0° | 180.0° |
| C5 | C6 | N7 | C16 | 179.2° | 0.0° |
| C6 | C5 | C1 | H41 | 87.7° | 97.8° |
| C6 | C5 | C1 | H40 | 34.6° | 24.6° |
| C6 | C5 | C4 | H43 | 31.7° | 24.5° |
| C6 | C5 | C4 | H42 | 90.9° | 97.8° |
| C6 | N7 | C8 | C16 | 178.4° | 180.0° |
| C6 | N7 | C8 | C9 | 121.6° | 126.4° |
| C6 | N7 | C16 | C15 | 123.9° | 126.4° |
| C6 | N7 | C16 | H55 | 3.7° | 113.8° |
| C6 | N7 | C16 | H54 | 115.9° | 6.5° |
| N7 | C6 | C5 | H44 | 38.3° | 56.0° |
| C6 | N7 | C8 | H45 | 118.0° | 113.8° |
| C6 | N7 | C8 | H46 | 1.2° | 6.6° |
| O17 | C6 | N7 | C8 | 178.7° | 0.1° |
| O17 | C6 | N7 | C16 | 3.1° | 180.0° |
| O17 | C6 | C5 | H44 | 143.9° | 124.1° |
| N7 | C8 | C9 | H45 | 120.4° | 119.8° |
| N7 | C8 | C9 | H46 | 120.4° | 119.8° |
| N7 | C8 | C9 | C10 | 56.3° | 54.7° |
| C8 | N7 | C16 | C15 | 57.6° | 53.6° |
| C8 | N7 | C16 | H55 | 177.9° | 66.1° |
| C8 | N7 | C16 | H54 | 62.6° | 173.5° |
| N7 | C8 | H45 | H46 | 118.7° | 120.4° |
| N7 | C8 | C9 | H47 | 176.0° | 65.3° |
| N7 | C8 | C9 | H48 | 63.5° | 174.6° |
| C16 | N7 | C8 | C9 | 60.0° | 53.6° |
| N7 | C16 | C15 | C10 | 54.2° | 54.6° |
| N7 | C16 | C15 | H55 | 120.2° | 119.7° |
| N7 | C16 | C15 | H54 | 120.2° | 120.0° |
| N7 | C16 | C15 | H52 | 174.4° | 174.6° |
| N7 | C16 | C15 | H53 | 66.0° | 65.4° |
| N7 | C16 | H55 | H54 | 119.4° | 120.5° |
| C16 | N7 | C8 | H45 | 60.4° | 66.2° |
| C16 | N7 | C8 | H46 | 179.5° | 173.4° |
| C8 | C9 | C10 | H47 | 119.7° | 119.9° |
| C8 | C9 | C10 | H48 | 119.8° | 119.9° |
| C8 | C9 | C10 | S11 | 177.9° | 178.6° |
| C8 | C9 | C10 | C15 | 53.4° | 61.4° |
| C8 | C9 | C10 | H49 | 66.1° | 58.6° |
| C9 | C8 | H45 | H46 | 118.7° | 120.3° |
| C8 | C9 | H47 | H48 | 120.7° | 120.1° |
| C9 | C10 | S11 | C15 | 125.9° | 120.0° |
| C9 | C10 | S11 | H49 | 117.6° | 120.0° |
| C9 | C10 | C15 | H49 | 119.5° | 120.1° |
| C9 | C10 | S11 | O12 | 65.6° | 56.7° |
| C9 | C10 | S11 | O13 | 166.3° | 166.5° |
| C9 | C10 | S11 | N14 | 49.3° | 54.9° |
| C9 | C10 | C15 | C16 | 53.6° | 61.4° |
| C9 | C10 | C15 | H52 | 173.8° | 178.6° |
| C9 | C10 | C15 | H53 | 66.6° | 58.6° |
| C10 | C9 | C8 | H45 | 64.1° | 65.2° |
| C10 | C9 | C8 | H46 | 176.7° | 174.5° |
| C10 | C9 | H47 | H48 | 120.7° | 120.1° |
| S11 | C10 | C15 | H49 | 114.9° | 120.0° |
| C10 | S11 | O12 | O13 | 121.7° | 131.6° |
| C10 | S11 | O12 | N14 | 110.5° | 111.7° |
| C10 | S11 | O13 | N14 | 115.9° | 111.7° |
| S11 | C10 | C15 | C16 | 179.2° | 178.6° |
| S11 | C10 | C15 | H52 | 60.6° | 58.6° |
| S11 | C10 | C15 | H53 | 59.0° | 61.4° |
| S11 | C10 | C9 | H47 | 62.4° | 61.4° |
| S11 | C10 | C9 | H48 | 58.1° | 58.7° |
| C10 | S11 | N14 | H50 | 180.0° | 0.1° |
| C10 | S11 | N14 | H51 | 60.0° | 180.0° |
| C15 | C10 | S11 | O12 | 60.3° | 63.4° |
| C15 | C10 | S11 | O13 | 67.8° | 73.4° |
| C15 | C10 | S11 | N14 | 175.2° | 175.0° |
| C10 | C15 | C16 | H52 | 120.2° | 120.0° |
| C10 | C15 | C16 | H53 | 120.2° | 120.0° |
| C10 | C15 | H52 | H53 | 119.3° | 120.1° |
| C10 | C15 | C16 | H55 | 174.4° | 65.1° |
| C10 | C15 | C16 | H54 | 66.0° | 174.6° |
| C15 | C10 | C9 | H47 | 173.2° | 58.6° |
| C15 | C10 | C9 | H48 | 66.3° | 178.7° |
| O12 | S11 | O13 | N14 | 129.5° | 116.7° |
| O12 | S11 | C10 | H49 | 176.8° | 176.7° |
| O12 | S11 | N14 | H50 | 74.5° | 116.1° |
| O12 | S11 | N14 | H51 | 165.4° | 64.0° |
| O13 | S11 | C10 | H49 | 48.7° | 46.5° |
| O13 | S11 | N14 | H50 | 60.2° | 116.0° |
| O13 | S11 | N14 | H51 | 59.9° | 63.9° |
| N14 | S11 | C10 | H49 | 68.3° | 65.1° |
| S11 | N14 | H50 | H51 | 120.0° | 179.9° |
| C16 | C15 | C10 | H49 | 65.9° | 58.6° |
| C16 | C15 | H52 | H53 | 119.3° | 120.1° |
| C15 | C16 | H55 | H54 | 119.4° | 120.3° |
| C18 | N19 | C20 | C21 | 178.7° | 179.9° |
| C18 | N19 | C21 | O22 | 0.4° | 5.2° |
| C18 | N19 | C21 | C23 | 176.6° | 174.8° |
| N19 | C18 | H56 | H57 | 124.2° | 121.0° |
| C18 | N19 | C20 | H59 | 117.5° | 119.5° |
| C18 | N19 | C20 | H58 | 119.9° | 119.4° |
| C20 | N19 | C21 | O22 | 178.3° | 174.9° |
| C20 | N19 | C21 | C23 | 4.7° | 5.1° |
| C20 | N19 | C18 | H56 | 120.6° | 119.5° |
| C20 | N19 | C18 | H57 | 116.4° | 119.6° |
| N19 | C20 | H59 | H58 | 123.6° | 121.2° |
| N19 | C21 | O22 | C23 | 177.0° | 180.0° |
| N19 | C21 | C23 | C24 | 124.2° | 6.9° |
| N19 | C21 | C23 | C28 | 63.8° | 172.8° |
| C21 | N19 | C18 | H56 | 58.2° | 60.5° |
| C21 | N19 | C18 | H57 | 64.7° | 60.5° |
| C21 | N19 | C20 | H59 | 63.8° | 60.6° |
| C21 | N19 | C20 | H58 | 58.8° | 60.5° |
| O22 | C21 | C23 | C24 | 58.7° | 173.1° |
| O22 | C21 | C23 | C28 | 113.3° | 7.2° |
| C21 | C23 | C24 | C28 | 171.9° | 179.7° |
| C21 | C23 | C24 | C25 | 177.4° | 180.0° |
| C21 | C23 | C28 | C27 | 177.5° | 180.0° |
| C21 | C23 | C24 | H60 | 2.5° | 0.0° |
| C21 | C23 | C28 | H61 | 2.5° | 0.0° |
| C23 | C24 | C25 | H60 | 180.0° | 180.0° |
| C23 | C24 | C25 | N26 | 4.5° | 0.0° |
| C23 | C24 | C25 | O32 | 177.1° | 180.0° |
| C24 | C23 | C28 | C27 | 5.2° | 0.3° |
| C24 | C23 | C28 | H61 | 174.7° | 179.7° |
| C28 | C23 | C24 | C25 | 5.5° | 0.3° |
| C23 | C28 | C27 | N26 | 3.6° | 0.0° |
| C23 | C28 | C27 | H61 | 180.0° | 179.9° |
| C23 | C28 | C27 | C29 | 179.7° | 179.9° |
| C28 | C23 | C24 | H60 | 174.5° | 179.7° |
| C24 | C25 | N26 | O32 | 178.3° | 180.0° |
| C24 | C25 | N26 | C27 | 2.9° | 0.3° |
| C24 | C25 | O32 | C33 | 175.0° | 180.0° |
| C25 | N26 | C27 | C28 | 2.3° | 0.3° |
| C25 | N26 | C27 | C29 | 179.1° | 179.7° |
| N26 | C25 | O32 | C33 | 3.5° | 0.0° |
| N26 | C25 | C24 | H60 | 175.5° | 180.0° |
| O32 | C25 | N26 | C27 | 178.8° | 179.7° |
| C25 | O32 | C33 | C34 | 177.9° | 180.0° |
| O32 | C25 | C24 | H60 | 2.9° | 0.0° |
| C25 | O32 | C33 | H68 | 58.1° | 59.9° |
| C25 | O32 | C33 | H67 | 62.3° | 60.0° |
| N26 | C27 | C28 | C29 | 176.7° | 180.0° |
| N26 | C27 | C29 | C30 | 32.4° | 95.0° |
| N26 | C27 | C29 | C31 | 35.9° | 163.6° |
| N26 | C27 | C28 | H61 | 176.4° | 180.0° |
| N26 | C27 | C29 | H62 | 178.6° | 50.6° |
| C28 | C27 | C29 | C30 | 150.8° | 85.0° |
| C28 | C27 | C29 | C31 | 140.9° | 16.4° |
| C28 | C27 | C29 | H62 | 4.6° | 129.3° |
| C27 | C29 | C30 | C31 | 107.6° | 107.5° |
| C27 | C29 | C30 | H62 | 146.1° | 145.0° |
| C27 | C29 | C31 | H62 | 145.5° | 145.0° |
| C29 | C27 | C28 | H61 | 0.3° | 0.0° |
| C27 | C29 | C30 | H64 | 142.8° | 145.0° |
| C27 | C29 | C30 | H63 | 1.9° | 0.0° |
| C27 | C29 | C31 | H66 | 1.2° | 0.0° |
| C27 | C29 | C31 | H65 | 141.9° | 145.1° |
| C30 | C29 | C31 | H62 | 106.1° | 107.5° |
| C29 | C30 | C31 | H64 | 109.6° | 107.5° |
| C29 | C30 | C31 | H63 | 109.6° | 107.5° |
| C29 | C30 | H64 | H63 | 144.6° | 145.7° |
| C30 | C29 | C31 | H66 | 109.7° | 107.5° |
| C30 | C29 | C31 | H65 | 109.6° | 107.5° |
| C29 | C31 | H66 | H65 | 144.4° | 145.7° |
| C31 | C30 | H64 | H63 | 144.5° | 145.6° |
| C30 | C31 | H66 | H65 | 144.3° | 145.6° |
| O32 | C33 | C34 | H68 | 119.8° | 120.1° |
| O32 | C33 | C34 | H67 | 119.8° | 120.0° |
| O32 | C33 | C34 | C35 | 168.7° | 175.0° |
| O32 | C33 | C34 | C39 | 70.6° | 65.4° |
| O32 | C33 | H68 | H67 | 120.6° | 119.9° |
| O32 | C33 | C34 | H69 | 48.0° | 54.8° |
| C33 | C34 | C35 | C39 | 120.4° | 119.9° |
| C33 | C34 | C35 | H69 | 120.8° | 120.2° |
| C33 | C34 | C39 | H69 | 118.6° | 120.2° |
| C33 | C34 | C35 | C36 | 173.5° | 176.9° |
| C33 | C34 | C39 | C38 | 174.3° | 176.9° |
| C34 | C33 | H68 | H67 | 120.6° | 120.0° |
| C33 | C34 | C35 | H71 | 66.4° | 63.2° |
| C33 | C34 | C35 | H70 | 53.3° | 56.9° |
| C33 | C34 | C39 | H77 | 53.9° | 57.0° |
| C33 | C34 | C39 | H76 | 65.2° | 63.2° |
| C35 | C34 | C39 | H69 | 118.7° | 119.9° |
| C34 | C35 | C36 | H71 | 120.2° | 119.9° |
| C34 | C35 | C36 | H70 | 120.1° | 119.9° |
| C34 | C35 | C36 | O37 | 58.1° | 57.7° |
| C35 | C34 | C39 | C38 | 51.7° | 57.0° |
| C35 | C34 | C33 | H68 | 48.9° | 54.9° |
| C35 | C34 | C33 | H67 | 71.5° | 65.0° |
| C34 | C35 | H71 | H70 | 119.5° | 120.1° |
| C34 | C35 | C36 | H72 | 62.1° | 62.4° |
| C34 | C35 | C36 | H73 | 178.4° | 177.6° |
| C35 | C34 | C39 | H77 | 68.8° | 62.9° |
| C35 | C34 | C39 | H76 | 172.1° | 176.9° |
| C39 | C34 | C35 | C36 | 53.1° | 57.0° |
| C34 | C39 | C38 | O37 | 54.2° | 57.6° |
| C34 | C39 | C38 | H77 | 120.4° | 119.9° |
| C34 | C39 | C38 | H76 | 120.4° | 119.9° |
| C39 | C34 | C33 | H68 | 169.6° | 174.5° |
| C39 | C34 | C33 | H67 | 49.2° | 54.5° |
| C39 | C34 | C35 | H71 | 173.2° | 176.9° |
| C39 | C34 | C35 | H70 | 67.1° | 63.0° |
| C34 | C39 | C38 | H75 | 66.2° | 62.4° |
| C34 | C39 | C38 | H74 | 174.5° | 177.6° |
| C34 | C39 | H77 | H76 | 118.7° | 120.1° |
| C35 | C36 | O37 | H72 | 120.2° | 120.0° |
| C35 | C36 | O37 | H73 | 120.2° | 119.9° |
| C35 | C36 | O37 | C38 | 60.3° | 61.2° |
| C36 | C35 | C34 | H69 | 65.8° | 63.0° |
| C36 | C35 | H71 | H70 | 119.6° | 120.2° |
| C35 | C36 | H72 | H73 | 119.3° | 120.0° |
| C36 | O37 | C38 | C39 | 58.2° | 61.2° |
| O37 | C36 | C35 | H71 | 178.3° | 177.5° |
| O37 | C36 | C35 | H70 | 62.0° | 62.3° |
| O37 | C36 | H72 | H73 | 119.3° | 120.0° |
| C36 | O37 | C38 | H75 | 62.1° | 58.8° |
| C36 | O37 | C38 | H74 | 178.5° | 178.8° |
| O37 | C38 | C39 | H75 | 120.3° | 120.0° |
| O37 | C38 | C39 | H74 | 120.3° | 119.9° |
| C38 | O37 | C36 | H72 | 59.9° | 58.8° |
| C38 | O37 | C36 | H73 | 179.4° | 178.9° |
| O37 | C38 | H75 | H74 | 119.1° | 120.0° |
| O37 | C38 | C39 | H77 | 66.2° | 62.3° |
| O37 | C38 | C39 | H76 | 174.6° | 177.5° |
| C38 | C39 | C34 | H69 | 67.1° | 62.9° |
| C39 | C38 | H75 | H74 | 119.0° | 120.1° |
| C38 | C39 | H77 | H76 | 118.8° | 120.2° |
| H49 | C10 | C15 | H52 | 54.3° | 61.3° |
| H49 | C10 | C15 | H53 | 173.9° | 178.6° |
| H49 | C10 | C9 | H47 | 53.6° | 178.6° |
| H49 | C10 | C9 | H48 | 174.1° | 61.3° |
| H52 | C15 | C16 | H55 | 65.4° | 54.8° |
| H52 | C15 | C16 | H54 | 54.2° | 65.4° |
| H53 | C15 | C16 | H55 | 54.2° | 174.9° |
| H53 | C15 | C16 | H54 | 173.8° | 54.6° |
| H41 | C1 | C5 | H44 | 32.2° | 26.2° |
| H40 | C1 | C5 | H44 | 154.5° | 148.6° |
| H43 | C4 | C5 | H44 | 154.6° | 148.5° |
| H42 | C4 | C5 | H44 | 32.0° | 26.2° |
| H45 | C8 | C9 | H47 | 55.6° | 174.9° |
| H45 | C8 | C9 | H48 | 176.1° | 54.8° |
| H46 | C8 | C9 | H47 | 63.6° | 54.5° |
| H46 | C8 | C9 | H48 | 56.9° | 65.6° |
| H62 | C29 | C30 | H64 | 3.3° | 0.0° |
| H62 | C29 | C30 | H63 | 144.2° | 145.0° |
| H62 | C29 | C31 | H66 | 144.3° | 145.0° |
| H62 | C29 | C31 | H65 | 3.6° | 0.0° |
| H64 | C30 | C31 | H66 | 140.7° | 144.9° |
| H64 | C30 | C31 | H65 | 0.1° | 0.1° |
| H63 | C30 | C31 | H66 | 0.1° | 0.0° |
| H63 | C30 | C31 | H65 | 140.8° | 145.0° |
| H68 | C33 | C34 | H69 | 71.8° | 65.3° |
| H67 | C33 | C34 | H69 | 167.8° | 174.8° |
| H69 | C34 | C35 | H71 | 54.4° | 56.9° |
| H69 | C34 | C35 | H70 | 174.1° | 177.1° |
| H69 | C34 | C39 | H77 | 172.5° | 177.1° |
| H69 | C34 | C39 | H76 | 53.3° | 57.0° |
| H71 | C35 | C36 | H72 | 58.1° | 57.5° |
| H71 | C35 | C36 | H73 | 61.4° | 62.5° |
| H70 | C35 | C36 | H72 | 177.8° | 177.7° |
| H70 | C35 | C36 | H73 | 58.3° | 57.7° |
| H75 | C38 | C39 | H77 | 173.5° | 177.8° |
| H75 | C38 | C39 | H76 | 54.2° | 57.5° |
| H74 | C38 | C39 | H77 | 54.1° | 57.7° |
| H74 | C38 | C39 | H76 | 65.1° | 62.5° |
