XJC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.44Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C1 | S33 | sing | 1.76Å | 1.78Å | |
| C2 | C3 | sing | 1.38Å | 1.48Å | Aromatic |
| C3 | C4 | doub | 1.40Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.35Å | Aromatic |
| C4 | C7 | sing | 1.48Å | 1.49Å | |
| C5 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| C7 | O8 | doub | 1.22Å | 1.35Å | |
| C7 | N9 | sing | 1.35Å | 1.43Å | |
| N9 | C10 | sing | 1.45Å | 1.36Å | |
| N9 | C15 | sing | 1.45Å | 1.50Å | |
| C10 | C11 | sing | 1.54Å | 1.57Å | |
| C11 | C12 | sing | 1.52Å | 1.48Å | |
| C12 | C13 | doub | 1.35Å | 1.37Å | Aromatic |
| C12 | C18 | sing | 1.40Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.52Å | 1.46Å | |
| C13 | N16 | sing | 1.34Å | 1.35Å | Aromatic |
| C14 | C15 | sing | 1.54Å | 1.60Å | |
| N16 | N17 | sing | 1.40Å | 1.33Å | Aromatic |
| N17 | C18 | doub | 1.31Å | 1.40Å | Aromatic |
| C18 | O19 | sing | 1.36Å | 1.37Å | |
| O19 | C20 | sing | 1.43Å | 1.45Å | |
| C20 | C21 | sing | 1.51Å | 1.56Å | |
| C21 | C22 | doub | 1.38Å | 1.41Å | Aromatic |
| C21 | C26 | sing | 1.38Å | 1.41Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.42Å | Aromatic |
| C22 | C29 | sing | 1.51Å | 1.56Å | |
| C23 | C24 | doub | 1.38Å | 1.37Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.40Å | Aromatic |
| C24 | CL28 | sing | 1.74Å | 1.72Å | |
| C25 | C26 | doub | 1.38Å | 1.38Å | Aromatic |
| C25 | C27 | sing | 1.51Å | 1.44Å | |
| C29 | C30 | sing | 1.53Å | 1.55Å | |
| C29 | C31 | sing | 1.53Å | 1.56Å | |
| C29 | C32 | sing | 1.53Å | 1.51Å | |
| S33 | O34 | doub | 1.42Å | 1.52Å | |
| S33 | O35 | doub | 1.42Å | 1.54Å | |
| S33 | N36 | sing | 1.66Å | 1.43Å | |
| C10 | H42 | sing | 1.09Å | 1.10Å | |
| C10 | H41 | sing | 1.09Å | 1.10Å | |
| C11 | H44 | sing | 1.09Å | 1.10Å | |
| C11 | H43 | sing | 1.09Å | 1.10Å | |
| C15 | H47 | sing | 1.09Å | 1.10Å | |
| C15 | H48 | sing | 1.09Å | 1.10Å | |
| C20 | H50 | sing | 1.09Å | 1.10Å | |
| C20 | H51 | sing | 1.09Å | 1.10Å | |
| C23 | H52 | sing | 1.08Å | 1.08Å | |
| C26 | H53 | sing | 1.08Å | 1.08Å | |
| C27 | H54 | sing | 1.09Å | 1.10Å | |
| C27 | H55 | sing | 1.09Å | 1.10Å | |
| C27 | H56 | sing | 1.09Å | 1.10Å | |
| C2 | H37 | sing | 1.08Å | 1.08Å | |
| C3 | H38 | sing | 1.08Å | 1.08Å | |
| C5 | H39 | sing | 1.08Å | 1.08Å | |
| C6 | H40 | sing | 1.08Å | 1.08Å | |
| C14 | H46 | sing | 1.09Å | 1.10Å | |
| C14 | H45 | sing | 1.09Å | 1.10Å | |
| N16 | H49 | sing | 0.97Å | 1.00Å | |
| C30 | H57 | sing | 1.09Å | 1.10Å | |
| C30 | H58 | sing | 1.09Å | 1.10Å | |
| C30 | H59 | sing | 1.09Å | 1.10Å | |
| C31 | H60 | sing | 1.09Å | 1.10Å | |
| C31 | H61 | sing | 1.09Å | 1.10Å | |
| C31 | H62 | sing | 1.09Å | 1.10Å | |
| C32 | H64 | sing | 1.09Å | 1.10Å | |
| C32 | H65 | sing | 1.09Å | 1.10Å | |
| C32 | H63 | sing | 1.09Å | 1.10Å | |
| N36 | H67 | sing | 0.97Å | 1.00Å | |
| N36 | H66 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 118.9° | 120.3° |
| C2 | C1 | S33 | 121.4° | 119.9° |
| C1 | C2 | C3 | 119.0° | 120.1° |
| C1 | C2 | H37 | 120.5° | 119.9° |
| C6 | C1 | S33 | 119.7° | 119.9° |
| C1 | C6 | C5 | 120.5° | 120.2° |
| C1 | C6 | H40 | 119.7° | 119.9° |
| C1 | S33 | O34 | 104.3° | 106.4° |
| C1 | S33 | O35 | 110.5° | 106.4° |
| C1 | S33 | N36 | 105.8° | 107.2° |
| C2 | C3 | C4 | 117.7° | 119.9° |
| C3 | C2 | H37 | 120.5° | 119.9° |
| C2 | C3 | H38 | 121.1° | 120.1° |
| C3 | C4 | C5 | 122.1° | 119.7° |
| C3 | C4 | C7 | 122.1° | 120.1° |
| C4 | C3 | H38 | 121.1° | 120.1° |
| C5 | C4 | C7 | 115.1° | 120.1° |
| C4 | C5 | C6 | 121.7° | 119.8° |
| C4 | C5 | H39 | 119.1° | 120.1° |
| C4 | C7 | O8 | 118.2° | 120.0° |
| C4 | C7 | N9 | 119.2° | 120.0° |
| C6 | C5 | H39 | 119.1° | 120.1° |
| C5 | C6 | H40 | 119.8° | 119.9° |
| O8 | C7 | N9 | 122.6° | 120.0° |
| C7 | N9 | C10 | 126.4° | 116.9° |
| C7 | N9 | C15 | 117.0° | 117.0° |
| C10 | N9 | C15 | 115.4° | 126.1° |
| N9 | C10 | C11 | 123.7° | 109.5° |
| N9 | C10 | H42 | 105.8° | 109.5° |
| N9 | C10 | H41 | 105.8° | 109.4° |
| N9 | C15 | C14 | 109.8° | 109.6° |
| N9 | C15 | H47 | 109.4° | 109.5° |
| N9 | C15 | H48 | 109.4° | 109.5° |
| C10 | C11 | C12 | 112.0° | 106.9° |
| C11 | C10 | H42 | 105.8° | 109.4° |
| C11 | C10 | H41 | 105.8° | 109.4° |
| C10 | C11 | H44 | 108.8° | 109.9° |
| C10 | C11 | H43 | 108.8° | 109.9° |
| C11 | C12 | C13 | 130.4° | 124.9° |
| C11 | C12 | C18 | 123.3° | 126.9° |
| C12 | C11 | H44 | 108.8° | 110.0° |
| C12 | C11 | H43 | 108.8° | 109.9° |
| C13 | C12 | C18 | 106.3° | 108.2° |
| C12 | C13 | C14 | 131.7° | 124.8° |
| C12 | C13 | N16 | 105.8° | 108.2° |
| C12 | C18 | N17 | 110.3° | 107.7° |
| C12 | C18 | O19 | 128.6° | 126.1° |
| C14 | C13 | N16 | 122.4° | 127.0° |
| C13 | C14 | C15 | 111.6° | 107.0° |
| C13 | C14 | H46 | 108.9° | 110.0° |
| C13 | C14 | H45 | 108.9° | 109.9° |
| C13 | N16 | N17 | 114.7° | 107.7° |
| C13 | N16 | H49 | 122.7° | 126.1° |
| C14 | C15 | H47 | 109.4° | 109.4° |
| C14 | C15 | H48 | 109.4° | 109.4° |
| C15 | C14 | H46 | 108.9° | 110.0° |
| C15 | C14 | H45 | 108.9° | 109.9° |
| N16 | N17 | C18 | 102.8° | 108.2° |
| N17 | N16 | H49 | 122.7° | 126.1° |
| N17 | C18 | O19 | 120.8° | 126.2° |
| C18 | O19 | C20 | 114.9° | 117.0° |
| O19 | C20 | C21 | 108.7° | 109.5° |
| O19 | C20 | H50 | 109.7° | 109.4° |
| O19 | C20 | H51 | 109.6° | 109.5° |
| C20 | C21 | C22 | 125.0° | 120.0° |
| C20 | C21 | C26 | 113.0° | 120.0° |
| C21 | C20 | H50 | 109.6° | 109.5° |
| C21 | C20 | H51 | 109.7° | 109.5° |
| C22 | C21 | C26 | 122.0° | 120.0° |
| C21 | C22 | C23 | 114.3° | 120.0° |
| C21 | C22 | C29 | 125.3° | 119.9° |
| C21 | C26 | C25 | 122.1° | 120.0° |
| C21 | C26 | H53 | 119.0° | 120.0° |
| C23 | C22 | C29 | 120.4° | 120.0° |
| C22 | C23 | C24 | 123.2° | 120.0° |
| C22 | C23 | H52 | 118.4° | 120.0° |
| C22 | C29 | C30 | 109.9° | 109.5° |
| C22 | C29 | C31 | 108.6° | 109.5° |
| C22 | C29 | C32 | 113.3° | 109.5° |
| C23 | C24 | C25 | 121.6° | 120.0° |
| C23 | C24 | CL28 | 119.1° | 120.0° |
| C24 | C23 | H52 | 118.4° | 120.1° |
| C25 | C24 | CL28 | 119.2° | 120.0° |
| C24 | C25 | C26 | 116.8° | 120.0° |
| C24 | C25 | C27 | 121.7° | 120.0° |
| C26 | C25 | C27 | 121.4° | 120.0° |
| C25 | C26 | H53 | 118.9° | 120.0° |
| C25 | C27 | H54 | 109.5° | 109.5° |
| C25 | C27 | H55 | 109.4° | 109.5° |
| C25 | C27 | H56 | 109.5° | 109.5° |
| C30 | C29 | C31 | 106.8° | 109.4° |
| C30 | C29 | C32 | 105.7° | 109.4° |
| C29 | C30 | H57 | 109.5° | 109.5° |
| C29 | C30 | H58 | 109.5° | 109.5° |
| C29 | C30 | H59 | 109.4° | 109.5° |
| C31 | C29 | C32 | 112.3° | 109.5° |
| C29 | C31 | H60 | 109.5° | 109.4° |
| C29 | C31 | H61 | 109.4° | 109.5° |
| C29 | C31 | H62 | 109.5° | 109.5° |
| C29 | C32 | H64 | 109.5° | 109.5° |
| C29 | C32 | H65 | 109.4° | 109.5° |
| C29 | C32 | H63 | 109.5° | 109.4° |
| O34 | S33 | O35 | 113.4° | 123.1° |
| O34 | S33 | N36 | 108.5° | 106.4° |
| O35 | S33 | N36 | 113.7° | 106.4° |
| S33 | N36 | H67 | 109.5° | 120.0° |
| S33 | N36 | H66 | 109.4° | 120.0° |
| H42 | C10 | H41 | 109.5° | 109.5° |
| H44 | C11 | H43 | 109.5° | 110.1° |
| H47 | C15 | H48 | 109.5° | 109.5° |
| H50 | C20 | H51 | 109.5° | 109.4° |
| H54 | C27 | H55 | 109.5° | 109.4° |
| H54 | C27 | H56 | 109.5° | 109.4° |
| H55 | C27 | H56 | 109.5° | 109.4° |
| H46 | C14 | H45 | 109.5° | 110.0° |
| H57 | C30 | H58 | 109.4° | 109.5° |
| H57 | C30 | H59 | 109.5° | 109.4° |
| H58 | C30 | H59 | 109.5° | 109.4° |
| H60 | C31 | H61 | 109.4° | 109.5° |
| H60 | C31 | H62 | 109.5° | 109.5° |
| H61 | C31 | H62 | 109.5° | 109.5° |
| H64 | C32 | H65 | 109.5° | 109.5° |
| H64 | C32 | H63 | 109.5° | 109.5° |
| H65 | C32 | H63 | 109.4° | 109.4° |
| H67 | N36 | H66 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | S33 | 179.5° | 179.7° |
| C1 | C2 | C3 | H37 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.2° | 0.0° |
| C2 | C1 | C6 | C5 | 4.2° | 0.0° |
| C2 | C1 | S33 | O34 | 164.4° | 156.5° |
| C2 | C1 | S33 | O35 | 42.2° | 23.6° |
| C2 | C1 | S33 | N36 | 81.2° | 90.0° |
| C1 | C2 | C3 | H38 | 179.8° | 180.0° |
| C2 | C1 | C6 | H40 | 175.7° | 180.0° |
| C6 | C1 | C2 | C3 | 2.7° | 0.0° |
| C1 | C6 | C5 | C4 | 3.3° | 0.0° |
| C1 | C6 | C5 | H40 | 180.0° | 180.0° |
| C6 | C1 | S33 | O34 | 16.1° | 23.3° |
| C6 | C1 | S33 | O35 | 138.3° | 156.1° |
| C6 | C1 | S33 | N36 | 98.3° | 90.3° |
| C6 | C1 | C2 | H37 | 177.3° | 180.0° |
| C1 | C6 | C5 | H39 | 176.7° | 180.0° |
| S33 | C1 | C2 | C3 | 177.8° | 179.7° |
| S33 | C1 | C6 | C5 | 176.2° | 179.7° |
| C1 | S33 | O34 | O35 | 120.3° | 122.9° |
| C1 | S33 | O34 | N36 | 112.5° | 114.1° |
| C1 | S33 | O35 | N36 | 118.8° | 114.1° |
| S33 | C1 | C2 | H37 | 2.2° | 0.3° |
| S33 | C1 | C6 | H40 | 3.8° | 0.3° |
| C1 | S33 | N36 | H67 | 180.0° | 150.0° |
| C1 | S33 | N36 | H66 | 60.0° | 29.9° |
| C2 | C3 | C4 | H38 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.9° | 0.0° |
| C2 | C3 | C4 | C7 | 170.5° | 180.0° |
| C3 | C4 | C5 | C7 | 170.3° | 180.0° |
| C3 | C4 | C5 | C6 | 0.6° | 0.0° |
| C3 | C4 | C7 | O8 | 128.6° | 49.1° |
| C3 | C4 | C7 | N9 | 53.6° | 130.9° |
| C4 | C3 | C2 | H37 | 179.9° | 180.0° |
| C3 | C4 | C5 | H39 | 179.4° | 180.0° |
| C4 | C5 | C6 | H39 | 180.0° | 179.9° |
| C5 | C4 | C7 | O8 | 41.7° | 130.9° |
| C5 | C4 | C7 | N9 | 136.2° | 49.1° |
| C5 | C4 | C3 | H38 | 179.1° | 180.0° |
| C4 | C5 | C6 | H40 | 176.7° | 180.0° |
| C7 | C4 | C5 | C6 | 169.7° | 180.0° |
| C4 | C7 | O8 | N9 | 177.8° | 180.0° |
| C4 | C7 | N9 | C10 | 24.8° | 175.3° |
| C4 | C7 | N9 | C15 | 168.6° | 4.7° |
| C7 | C4 | C3 | H38 | 9.5° | 0.0° |
| C7 | C4 | C5 | H39 | 10.3° | 0.1° |
| O8 | C7 | N9 | C10 | 153.0° | 4.7° |
| O8 | C7 | N9 | C15 | 13.7° | 175.3° |
| C7 | N9 | C10 | C15 | 166.9° | 180.0° |
| C7 | N9 | C10 | C11 | 91.4° | 109.0° |
| C7 | N9 | C15 | C14 | 88.1° | 109.0° |
| C7 | N9 | C10 | H42 | 146.7° | 10.9° |
| C7 | N9 | C10 | H41 | 30.6° | 131.0° |
| C7 | N9 | C15 | H47 | 32.0° | 11.0° |
| C7 | N9 | C15 | H48 | 151.9° | 131.0° |
| N9 | C10 | C11 | H42 | 121.9° | 120.0° |
| N9 | C10 | C11 | H41 | 121.9° | 120.0° |
| N9 | C10 | C11 | C12 | 56.7° | 74.9° |
| C10 | N9 | C15 | C14 | 80.1° | 71.0° |
| N9 | C10 | H42 | H41 | 113.6° | 120.0° |
| N9 | C10 | C11 | H44 | 177.1° | 165.8° |
| N9 | C10 | C11 | H43 | 63.6° | 44.4° |
| C10 | N9 | C15 | H47 | 159.9° | 169.0° |
| C10 | N9 | C15 | H48 | 39.9° | 49.1° |
| C15 | N9 | C10 | C11 | 75.5° | 70.9° |
| N9 | C15 | C14 | C13 | 70.3° | 74.9° |
| N9 | C15 | C14 | H47 | 120.1° | 120.0° |
| N9 | C15 | C14 | H48 | 120.0° | 120.0° |
| C15 | N9 | C10 | H42 | 46.4° | 169.1° |
| C15 | N9 | C10 | H41 | 162.6° | 49.0° |
| N9 | C15 | H47 | H48 | 119.8° | 120.0° |
| N9 | C15 | C14 | H46 | 169.3° | 165.8° |
| N9 | C15 | C14 | H45 | 50.0° | 44.5° |
| C10 | C11 | C12 | H44 | 120.4° | 119.3° |
| C10 | C11 | C12 | H43 | 120.4° | 119.3° |
| C10 | C11 | C12 | C13 | 35.9° | 65.5° |
| C10 | C11 | C12 | C18 | 146.6° | 114.5° |
| C11 | C10 | H42 | H41 | 113.6° | 120.0° |
| C10 | C11 | H44 | H43 | 118.8° | 121.2° |
| C11 | C12 | C13 | C18 | 177.9° | 180.0° |
| C11 | C12 | C13 | C14 | 0.8° | 0.0° |
| C11 | C12 | C13 | N16 | 175.5° | 180.0° |
| C11 | C12 | C18 | N17 | 174.8° | 180.0° |
| C11 | C12 | C18 | O19 | 1.3° | 0.0° |
| C12 | C11 | C10 | H42 | 65.2° | 165.1° |
| C12 | C11 | C10 | H41 | 178.7° | 45.1° |
| C12 | C11 | H44 | H43 | 118.8° | 121.3° |
| C12 | C13 | C14 | N16 | 175.7° | 180.0° |
| C12 | C13 | C14 | C15 | 45.4° | 65.5° |
| C12 | C13 | N16 | N17 | 0.7° | 0.0° |
| C13 | C12 | C18 | N17 | 3.3° | 0.0° |
| C13 | C12 | C18 | O19 | 176.7° | 180.0° |
| C13 | C12 | C11 | H44 | 156.3° | 175.2° |
| C13 | C12 | C11 | H43 | 84.5° | 53.8° |
| C12 | C13 | C14 | H46 | 165.8° | 175.1° |
| C12 | C13 | C14 | H45 | 74.9° | 53.8° |
| C12 | C13 | N16 | H49 | 179.3° | 180.0° |
| C18 | C12 | C13 | C14 | 178.6° | 180.0° |
| C18 | C12 | C13 | N16 | 2.4° | 0.0° |
| C12 | C18 | N17 | N16 | 2.8° | 0.0° |
| C12 | C18 | N17 | O19 | 174.0° | 180.0° |
| C12 | C18 | O19 | C20 | 159.6° | 180.0° |
| C18 | C12 | C11 | H44 | 26.2° | 4.8° |
| C18 | C12 | C11 | H43 | 93.0° | 126.2° |
| C13 | C14 | C15 | H46 | 120.3° | 119.4° |
| C13 | C14 | C15 | H45 | 120.3° | 119.3° |
| C14 | C13 | N16 | N17 | 177.4° | 180.0° |
| C13 | C14 | C15 | H47 | 169.6° | 165.1° |
| C13 | C14 | C15 | H48 | 49.7° | 45.2° |
| C13 | C14 | H46 | H45 | 119.0° | 121.2° |
| C14 | C13 | N16 | H49 | 2.6° | 0.0° |
| N16 | C13 | C14 | C15 | 138.8° | 114.5° |
| C13 | N16 | N17 | H49 | 180.0° | 180.0° |
| C13 | N16 | N17 | C18 | 1.3° | 0.0° |
| N16 | C13 | C14 | H46 | 18.5° | 4.9° |
| N16 | C13 | C14 | H45 | 100.9° | 126.2° |
| C14 | C15 | H47 | H48 | 119.8° | 119.9° |
| C15 | C14 | H46 | H45 | 119.0° | 121.2° |
| N16 | N17 | C18 | O19 | 176.8° | 180.0° |
| N17 | C18 | O19 | C20 | 27.5° | 0.0° |
| C18 | N17 | N16 | H49 | 178.7° | 180.0° |
| C18 | O19 | C20 | C21 | 179.5° | 180.0° |
| C18 | O19 | C20 | H50 | 60.6° | 60.0° |
| C18 | O19 | C20 | H51 | 59.6° | 59.9° |
| O19 | C20 | C21 | H50 | 119.9° | 120.0° |
| O19 | C20 | C21 | H51 | 119.9° | 120.1° |
| O19 | C20 | C21 | C22 | 90.2° | 174.9° |
| O19 | C20 | C21 | C26 | 92.2° | 5.4° |
| O19 | C20 | H50 | H51 | 120.3° | 119.9° |
| C20 | C21 | C22 | C26 | 177.4° | 179.8° |
| C20 | C21 | C22 | C23 | 177.5° | 180.0° |
| C20 | C21 | C22 | C29 | 1.4° | 0.0° |
| C20 | C21 | C26 | C25 | 177.8° | 179.7° |
| C21 | C20 | H50 | H51 | 120.3° | 120.0° |
| C20 | C21 | C26 | H53 | 2.2° | 0.0° |
| C21 | C22 | C23 | C29 | 179.0° | 180.0° |
| C21 | C22 | C23 | C24 | 1.4° | 0.0° |
| C22 | C21 | C26 | C25 | 0.0° | 0.5° |
| C21 | C22 | C29 | C30 | 171.0° | 173.2° |
| C21 | C22 | C29 | C31 | 72.5° | 53.2° |
| C21 | C22 | C29 | C32 | 53.0° | 66.9° |
| C22 | C21 | C20 | H50 | 149.9° | 65.2° |
| C22 | C21 | C20 | H51 | 29.7° | 54.8° |
| C21 | C22 | C23 | H52 | 178.6° | 180.0° |
| C22 | C21 | C26 | H53 | 180.0° | 179.7° |
| C26 | C21 | C22 | C23 | 0.1° | 0.2° |
| C26 | C21 | C22 | C29 | 178.8° | 179.7° |
| C21 | C26 | C25 | C24 | 1.2° | 0.6° |
| C21 | C26 | C25 | H53 | 180.0° | 179.7° |
| C21 | C26 | C25 | C27 | 178.5° | 179.7° |
| C26 | C21 | C20 | H50 | 27.7° | 114.6° |
| C26 | C21 | C20 | H51 | 147.9° | 125.4° |
| C22 | C23 | C24 | H52 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 2.7° | 0.1° |
| C22 | C23 | C24 | CL28 | 175.1° | 179.9° |
| C23 | C22 | C29 | C30 | 10.1° | 6.9° |
| C23 | C22 | C29 | C31 | 106.4° | 126.8° |
| C23 | C22 | C29 | C32 | 128.1° | 113.1° |
| C29 | C22 | C23 | C24 | 177.5° | 180.0° |
| C22 | C29 | C30 | C31 | 117.6° | 120.0° |
| C22 | C29 | C30 | C32 | 122.6° | 120.0° |
| C22 | C29 | C31 | C32 | 126.1° | 120.1° |
| C29 | C22 | C23 | H52 | 2.5° | 0.0° |
| C22 | C29 | C30 | H57 | 180.0° | 59.9° |
| C22 | C29 | C30 | H58 | 60.0° | 180.0° |
| C22 | C29 | C30 | H59 | 60.0° | 60.0° |
| C22 | C29 | C31 | H60 | 180.0° | 85.0° |
| C22 | C29 | C31 | H61 | 60.0° | 155.0° |
| C22 | C29 | C31 | H62 | 60.0° | 35.0° |
| C22 | C29 | C32 | H64 | 180.0° | 58.5° |
| C22 | C29 | C32 | H65 | 60.0° | 178.6° |
| C22 | C29 | C32 | H63 | 60.0° | 61.5° |
| C23 | C24 | C25 | CL28 | 177.8° | 179.9° |
| C23 | C24 | C25 | C26 | 2.5° | 0.3° |
| C23 | C24 | C25 | C27 | 179.8° | 180.0° |
| C24 | C25 | C26 | C27 | 177.3° | 179.7° |
| C25 | C24 | C23 | H52 | 177.3° | 179.9° |
| C24 | C25 | C26 | H53 | 178.8° | 179.7° |
| C24 | C25 | C27 | H54 | 91.4° | 90.0° |
| C24 | C25 | C27 | H55 | 148.6° | 150.0° |
| C24 | C25 | C27 | H56 | 28.6° | 30.0° |
| CL28 | C24 | C25 | C26 | 175.3° | 179.8° |
| CL28 | C24 | C25 | C27 | 2.0° | 0.1° |
| CL28 | C24 | C23 | H52 | 4.9° | 0.1° |
| C26 | C25 | C27 | H54 | 91.4° | 89.7° |
| C26 | C25 | C27 | H55 | 28.6° | 30.3° |
| C26 | C25 | C27 | H56 | 148.6° | 150.2° |
| C27 | C25 | C26 | H53 | 1.5° | 0.0° |
| C25 | C27 | H54 | H55 | 120.0° | 120.0° |
| C25 | C27 | H54 | H56 | 120.0° | 120.0° |
| C25 | C27 | H55 | H56 | 120.0° | 120.0° |
| C30 | C29 | C31 | C32 | 115.5° | 119.9° |
| C29 | C30 | H57 | H58 | 120.0° | 120.1° |
| C29 | C30 | H57 | H59 | 120.0° | 120.0° |
| C29 | C30 | H58 | H59 | 120.0° | 120.0° |
| C30 | C29 | C31 | H60 | 61.5° | 155.0° |
| C30 | C29 | C31 | H61 | 58.5° | 35.1° |
| C30 | C29 | C31 | H62 | 178.5° | 85.0° |
| C30 | C29 | C32 | H64 | 59.6° | 61.4° |
| C30 | C29 | C32 | H65 | 179.6° | 58.6° |
| C30 | C29 | C32 | H63 | 60.4° | 178.5° |
| C31 | C29 | C30 | H57 | 62.4° | 60.0° |
| C31 | C29 | C30 | H58 | 177.6° | 60.0° |
| C31 | C29 | C30 | H59 | 57.6° | 180.0° |
| C29 | C31 | H60 | H61 | 120.0° | 120.0° |
| C29 | C31 | H60 | H62 | 120.0° | 120.0° |
| C29 | C31 | H61 | H62 | 120.0° | 120.0° |
| C31 | C29 | C32 | H64 | 56.5° | 178.6° |
| C31 | C29 | C32 | H65 | 63.5° | 61.3° |
| C31 | C29 | C32 | H63 | 176.5° | 58.6° |
| C32 | C29 | C30 | H57 | 57.4° | 180.0° |
| C32 | C29 | C30 | H58 | 62.6° | 60.0° |
| C32 | C29 | C30 | H59 | 177.5° | 60.0° |
| C32 | C29 | C31 | H60 | 54.0° | 35.1° |
| C32 | C29 | C31 | H61 | 173.9° | 84.9° |
| C32 | C29 | C31 | H62 | 66.1° | 155.1° |
| C29 | C32 | H64 | H65 | 120.0° | 120.1° |
| C29 | C32 | H64 | H63 | 120.0° | 120.0° |
| C29 | C32 | H65 | H63 | 120.0° | 119.9° |
| O34 | S33 | O35 | N36 | 124.5° | 122.9° |
| O34 | S33 | N36 | H67 | 68.5° | 36.4° |
| O34 | S33 | N36 | H66 | 171.4° | 143.5° |
| O35 | S33 | N36 | H67 | 58.6° | 96.5° |
| O35 | S33 | N36 | H66 | 61.4° | 83.6° |
| S33 | N36 | H67 | H66 | 120.0° | 179.9° |
| H42 | C10 | C11 | H44 | 55.2° | 45.8° |
| H42 | C10 | C11 | H43 | 174.4° | 75.6° |
| H41 | C10 | C11 | H44 | 61.0° | 74.2° |
| H41 | C10 | C11 | H43 | 58.3° | 164.4° |
| H47 | C15 | C14 | H46 | 49.3° | 45.7° |
| H47 | C15 | C14 | H45 | 70.1° | 75.6° |
| H48 | C15 | C14 | H46 | 70.6° | 74.2° |
| H48 | C15 | C14 | H45 | 170.0° | 164.5° |
| H54 | C27 | H55 | H56 | 120.0° | 119.9° |
| H37 | C2 | C3 | H38 | 0.2° | 0.0° |
| H39 | C5 | C6 | H40 | 3.3° | 0.1° |
| H57 | C30 | H58 | H59 | 120.0° | 119.9° |
| H60 | C31 | H61 | H62 | 120.0° | 120.0° |
| H64 | C32 | H65 | H63 | 120.0° | 120.1° |
