XLE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.48Å | |
| C2 | N3 | doub | 1.31Å | 1.36Å | Aromatic |
| C2 | N6 | sing | 1.33Å | 1.41Å | Aromatic |
| N3 | N4 | sing | 1.29Å | 1.41Å | Aromatic |
| N4 | N5 | sing | 1.29Å | 1.38Å | Aromatic |
| N4 | C7 | sing | 1.47Å | 1.43Å | |
| N5 | N6 | doub | 1.29Å | 1.32Å | Aromatic |
| C7 | C8 | sing | 1.51Å | 1.50Å | |
| C8 | C9 | doub | 1.38Å | 1.41Å | Aromatic |
| C8 | C17 | sing | 1.38Å | 1.36Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.51Å | 1.50Å | |
| C10 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | F12 | sing | 1.40Å | 1.34Å | |
| C11 | F13 | sing | 1.40Å | 1.32Å | |
| C11 | F14 | sing | 1.40Å | 1.33Å | |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C18 | sing | 1.51Å | 1.53Å | |
| C18 | C19 | sing | 1.53Å | 1.51Å | |
| C19 | C20 | sing | 1.51Å | 1.53Å | |
| C20 | N21 | sing | 1.35Å | 1.40Å | |
| C20 | O38 | doub | 1.21Å | 1.21Å | |
| N21 | C22 | sing | 1.47Å | 1.50Å | |
| N21 | C26 | sing | 1.47Å | 1.51Å | |
| C22 | C23 | sing | 1.53Å | 1.49Å | |
| C23 | C24 | sing | 1.53Å | 1.53Å | |
| C24 | C25 | sing | 1.53Å | 1.54Å | |
| C24 | C27 | sing | 1.53Å | 1.57Å | |
| C25 | C26 | sing | 1.53Å | 1.52Å | |
| C27 | C28 | sing | 1.51Å | 1.46Å | |
| C28 | C29 | doub | 1.38Å | 1.42Å | Aromatic |
| C28 | C33 | sing | 1.38Å | 1.41Å | Aromatic |
| C29 | C30 | sing | 1.38Å | 1.39Å | Aromatic |
| C30 | C31 | doub | 1.38Å | 1.43Å | Aromatic |
| C31 | C32 | sing | 1.38Å | 1.40Å | Aromatic |
| C31 | S34 | sing | 1.76Å | 1.73Å | |
| C32 | C33 | doub | 1.38Å | 1.39Å | Aromatic |
| S34 | N35 | sing | 1.66Å | 1.61Å | |
| S34 | O36 | doub | 1.42Å | 1.43Å | |
| S34 | O37 | doub | 1.42Å | 1.51Å | |
| C15 | H45 | sing | 1.08Å | 1.08Å | |
| C16 | H46 | sing | 1.08Å | 1.08Å | |
| C18 | H48 | sing | 1.09Å | 1.10Å | |
| C18 | H47 | sing | 1.09Å | 1.10Å | |
| C19 | H49 | sing | 1.09Å | 1.10Å | |
| C19 | H50 | sing | 1.09Å | 1.10Å | |
| C22 | H52 | sing | 1.09Å | 1.10Å | |
| C22 | H51 | sing | 1.09Å | 1.10Å | |
| C23 | H54 | sing | 1.09Å | 1.10Å | |
| C23 | H53 | sing | 1.09Å | 1.10Å | |
| C24 | H55 | sing | 1.09Å | 1.10Å | |
| C25 | H57 | sing | 1.09Å | 1.10Å | |
| C25 | H56 | sing | 1.09Å | 1.10Å | |
| C26 | H58 | sing | 1.09Å | 1.10Å | |
| C26 | H59 | sing | 1.09Å | 1.10Å | |
| C27 | H60 | sing | 1.09Å | 1.10Å | |
| C27 | H61 | sing | 1.09Å | 1.10Å | |
| C1 | H41 | sing | 1.09Å | 1.10Å | |
| C1 | H39 | sing | 1.09Å | 1.10Å | |
| C1 | H40 | sing | 1.09Å | 1.10Å | |
| C7 | H42 | sing | 1.09Å | 1.10Å | |
| C7 | H43 | sing | 1.09Å | 1.10Å | |
| C9 | H44 | sing | 1.08Å | 1.08Å | |
| C29 | H62 | sing | 1.08Å | 1.08Å | |
| C30 | H63 | sing | 1.08Å | 1.08Å | |
| C32 | H64 | sing | 1.08Å | 1.08Å | |
| C33 | H65 | sing | 1.08Å | 1.08Å | |
| N35 | H66 | sing | 0.97Å | 1.00Å | |
| N35 | H67 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | N3 | 126.5° | 126.6° |
| C1 | C2 | N6 | 124.9° | 126.5° |
| C2 | C1 | H41 | 109.5° | 109.4° |
| C2 | C1 | H39 | 109.5° | 109.5° |
| C2 | C1 | H40 | 109.5° | 109.4° |
| N3 | C2 | N6 | 108.6° | 106.9° |
| C2 | N3 | N4 | 102.8° | 107.9° |
| C2 | N6 | N5 | 111.1° | 107.4° |
| N3 | N4 | N5 | 113.0° | 109.1° |
| N3 | N4 | C7 | 121.8° | 125.4° |
| N5 | N4 | C7 | 125.0° | 125.5° |
| N4 | N5 | N6 | 104.4° | 108.7° |
| N4 | C7 | C8 | 109.8° | 109.4° |
| N4 | C7 | H42 | 109.4° | 109.5° |
| N4 | C7 | H43 | 109.4° | 109.5° |
| C7 | C8 | C9 | 114.8° | 120.0° |
| C7 | C8 | C17 | 122.8° | 120.0° |
| C8 | C7 | H42 | 109.4° | 109.5° |
| C8 | C7 | H43 | 109.4° | 109.4° |
| C9 | C8 | C17 | 121.7° | 120.0° |
| C8 | C9 | C10 | 118.2° | 120.0° |
| C8 | C9 | H44 | 120.9° | 120.0° |
| C8 | C17 | C16 | 119.1° | 120.0° |
| C8 | C17 | C18 | 125.7° | 120.0° |
| C9 | C10 | C11 | 121.0° | 120.0° |
| C9 | C10 | C15 | 121.0° | 120.0° |
| C10 | C9 | H44 | 120.9° | 120.0° |
| C11 | C10 | C15 | 118.0° | 120.0° |
| C10 | C11 | F12 | 114.0° | 109.4° |
| C10 | C11 | F13 | 116.0° | 109.5° |
| C10 | C11 | F14 | 113.6° | 109.5° |
| C10 | C15 | C16 | 118.5° | 120.0° |
| C10 | C15 | H45 | 120.8° | 120.0° |
| F12 | C11 | F13 | 103.1° | 109.5° |
| F12 | C11 | F14 | 100.9° | 109.5° |
| F13 | C11 | F14 | 107.7° | 109.5° |
| C15 | C16 | C17 | 121.4° | 120.0° |
| C16 | C15 | H45 | 120.8° | 120.0° |
| C15 | C16 | H46 | 119.3° | 120.0° |
| C16 | C17 | C18 | 115.2° | 120.0° |
| C17 | C16 | H46 | 119.3° | 120.0° |
| C17 | C18 | C19 | 113.4° | 109.5° |
| C17 | C18 | H48 | 108.5° | 109.5° |
| C17 | C18 | H47 | 108.5° | 109.5° |
| C18 | C19 | C20 | 111.8° | 109.5° |
| C19 | C18 | H48 | 108.5° | 109.4° |
| C19 | C18 | H47 | 108.5° | 109.4° |
| C18 | C19 | H49 | 108.9° | 109.4° |
| C18 | C19 | H50 | 108.9° | 109.4° |
| C19 | C20 | N21 | 119.8° | 120.0° |
| C19 | C20 | O38 | 122.1° | 120.0° |
| C20 | C19 | H49 | 108.9° | 109.5° |
| C20 | C19 | H50 | 108.9° | 109.5° |
| N21 | C20 | O38 | 118.1° | 120.0° |
| C20 | N21 | C22 | 122.4° | 120.6° |
| C20 | N21 | C26 | 124.8° | 120.6° |
| C22 | N21 | C26 | 112.5° | 118.7° |
| N21 | C22 | C23 | 107.6° | 108.8° |
| N21 | C22 | H52 | 109.9° | 109.6° |
| N21 | C22 | H51 | 109.9° | 109.7° |
| N21 | C26 | C25 | 108.1° | 108.8° |
| N21 | C26 | H58 | 109.8° | 109.6° |
| N21 | C26 | H59 | 109.8° | 109.7° |
| C22 | C23 | C24 | 106.0° | 109.3° |
| C23 | C22 | H52 | 109.9° | 109.6° |
| C23 | C22 | H51 | 110.0° | 109.6° |
| C22 | C23 | H54 | 110.3° | 109.5° |
| C22 | C23 | H53 | 110.3° | 109.5° |
| C23 | C24 | C25 | 108.4° | 109.5° |
| C23 | C24 | C27 | 109.9° | 109.4° |
| C24 | C23 | H54 | 110.3° | 109.5° |
| C24 | C23 | H53 | 110.4° | 109.5° |
| C23 | C24 | H55 | 107.5° | 109.5° |
| C25 | C24 | C27 | 116.1° | 109.5° |
| C24 | C25 | C26 | 107.3° | 109.3° |
| C25 | C24 | H55 | 107.5° | 109.5° |
| C24 | C25 | H57 | 110.0° | 109.5° |
| C24 | C25 | H56 | 110.0° | 109.5° |
| C24 | C27 | C28 | 114.6° | 109.5° |
| C27 | C24 | H55 | 107.1° | 109.4° |
| C24 | C27 | H60 | 108.2° | 109.4° |
| C24 | C27 | H61 | 108.2° | 109.5° |
| C26 | C25 | H57 | 110.0° | 109.5° |
| C26 | C25 | H56 | 110.0° | 109.5° |
| C25 | C26 | H58 | 109.8° | 109.5° |
| C25 | C26 | H59 | 109.8° | 109.6° |
| C27 | C28 | C29 | 121.7° | 120.0° |
| C27 | C28 | C33 | 118.8° | 120.0° |
| C28 | C27 | H60 | 108.2° | 109.4° |
| C28 | C27 | H61 | 108.2° | 109.5° |
| C29 | C28 | C33 | 119.5° | 120.0° |
| C28 | C29 | C30 | 119.3° | 120.0° |
| C28 | C29 | H62 | 120.4° | 120.0° |
| C28 | C33 | C32 | 119.6° | 120.0° |
| C28 | C33 | H65 | 120.2° | 120.0° |
| C29 | C30 | C31 | 122.5° | 120.0° |
| C30 | C29 | H62 | 120.4° | 120.0° |
| C29 | C30 | H63 | 118.7° | 120.0° |
| C30 | C31 | C32 | 116.1° | 120.0° |
| C30 | C31 | S34 | 122.7° | 120.0° |
| C31 | C30 | H63 | 118.8° | 120.0° |
| C32 | C31 | S34 | 121.2° | 120.0° |
| C31 | C32 | C33 | 123.1° | 120.0° |
| C31 | C32 | H64 | 118.5° | 120.0° |
| C31 | S34 | N35 | 102.1° | 107.2° |
| C31 | S34 | O36 | 117.4° | 106.4° |
| C31 | S34 | O37 | 106.8° | 106.4° |
| C33 | C32 | H64 | 118.4° | 120.0° |
| C32 | C33 | H65 | 120.2° | 120.0° |
| N35 | S34 | O36 | 108.5° | 106.4° |
| N35 | S34 | O37 | 107.3° | 106.4° |
| S34 | N35 | H66 | 109.5° | 119.9° |
| S34 | N35 | H67 | 109.5° | 120.0° |
| O36 | S34 | O37 | 113.6° | 123.2° |
| H48 | C18 | H47 | 109.5° | 109.5° |
| H49 | C19 | H50 | 109.5° | 109.5° |
| H52 | C22 | H51 | 109.5° | 109.5° |
| H54 | C23 | H53 | 109.4° | 109.5° |
| H57 | C25 | H56 | 109.5° | 109.5° |
| H58 | C26 | H59 | 109.5° | 109.6° |
| H60 | C27 | H61 | 109.4° | 109.5° |
| H41 | C1 | H39 | 109.5° | 109.5° |
| H41 | C1 | H40 | 109.5° | 109.5° |
| H39 | C1 | H40 | 109.4° | 109.5° |
| H42 | C7 | H43 | 109.4° | 109.5° |
| H66 | N35 | H67 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | N3 | N6 | 177.8° | 179.7° |
| C1 | C2 | N3 | N4 | 176.6° | 180.0° |
| C1 | C2 | N6 | N5 | 176.9° | 179.8° |
| C2 | C1 | H41 | H39 | 120.0° | 120.0° |
| C2 | C1 | H41 | H40 | 120.0° | 120.0° |
| C2 | C1 | H39 | H40 | 120.0° | 120.0° |
| C2 | N3 | N4 | N5 | 1.1° | 0.0° |
| C2 | N3 | N4 | C7 | 174.5° | 180.0° |
| N3 | C2 | N6 | N5 | 1.0° | 0.4° |
| N3 | C2 | C1 | H41 | 0.0° | 90.0° |
| N3 | C2 | C1 | H39 | 120.0° | 150.0° |
| N3 | C2 | C1 | H40 | 120.0° | 30.0° |
| N6 | C2 | N3 | N4 | 1.2° | 0.3° |
| C2 | N6 | N5 | N4 | 0.3° | 0.5° |
| N6 | C2 | C1 | H41 | 177.5° | 90.3° |
| N6 | C2 | C1 | H39 | 62.5° | 29.7° |
| N6 | C2 | C1 | H40 | 57.5° | 149.7° |
| N3 | N4 | N5 | C7 | 175.5° | 180.0° |
| N3 | N4 | N5 | N6 | 0.6° | 0.3° |
| N3 | N4 | C7 | C8 | 85.5° | 90.0° |
| N3 | N4 | C7 | H42 | 34.5° | 150.0° |
| N3 | N4 | C7 | H43 | 154.4° | 29.9° |
| N5 | N4 | C7 | C8 | 99.4° | 90.0° |
| N5 | N4 | C7 | H42 | 140.6° | 30.0° |
| N5 | N4 | C7 | H43 | 20.7° | 150.0° |
| C7 | N4 | N5 | N6 | 174.9° | 179.7° |
| N4 | C7 | C8 | H42 | 120.1° | 120.0° |
| N4 | C7 | C8 | H43 | 120.1° | 120.0° |
| N4 | C7 | C8 | C9 | 73.1° | 95.0° |
| N4 | C7 | C8 | C17 | 116.4° | 84.6° |
| N4 | C7 | H42 | H43 | 119.8° | 120.1° |
| C7 | C8 | C9 | C17 | 170.7° | 179.6° |
| C7 | C8 | C9 | C10 | 167.9° | 180.0° |
| C7 | C8 | C17 | C16 | 168.2° | 179.7° |
| C7 | C8 | C17 | C18 | 9.6° | 0.2° |
| C8 | C7 | H42 | H43 | 119.8° | 120.0° |
| C7 | C8 | C9 | H44 | 12.2° | 0.0° |
| C8 | C9 | C10 | H44 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 178.4° | 179.8° |
| C8 | C9 | C10 | C15 | 2.4° | 0.5° |
| C9 | C8 | C17 | C16 | 1.7° | 0.1° |
| C9 | C8 | C17 | C18 | 179.6° | 179.8° |
| C9 | C8 | C7 | H42 | 166.9° | 145.0° |
| C9 | C8 | C7 | H43 | 47.0° | 25.0° |
| C17 | C8 | C9 | C10 | 2.8° | 0.4° |
| C8 | C17 | C16 | C15 | 0.1° | 0.1° |
| C8 | C17 | C16 | C18 | 178.1° | 180.0° |
| C8 | C17 | C18 | C19 | 81.3° | 85.0° |
| C8 | C17 | C16 | H46 | 179.9° | 180.0° |
| C8 | C17 | C18 | H48 | 39.2° | 155.0° |
| C8 | C17 | C18 | H47 | 158.1° | 35.0° |
| C17 | C8 | C7 | H42 | 3.7° | 35.4° |
| C17 | C8 | C7 | H43 | 123.6° | 155.4° |
| C17 | C8 | C9 | H44 | 177.1° | 179.6° |
| C9 | C10 | C11 | C15 | 179.3° | 179.7° |
| C9 | C10 | C11 | F12 | 113.6° | 179.7° |
| C9 | C10 | C11 | F13 | 5.9° | 60.3° |
| C9 | C10 | C11 | F14 | 131.5° | 59.7° |
| C9 | C10 | C15 | C16 | 0.8° | 0.3° |
| C9 | C10 | C15 | H45 | 179.2° | 179.7° |
| C10 | C11 | F12 | F13 | 126.6° | 120.0° |
| C10 | C11 | F12 | F14 | 122.1° | 120.0° |
| C10 | C11 | F13 | F14 | 128.5° | 120.0° |
| C11 | C10 | C15 | C16 | 179.9° | 180.0° |
| C11 | C10 | C15 | H45 | 0.0° | 0.0° |
| C11 | C10 | C9 | H44 | 1.6° | 0.2° |
| C15 | C10 | C11 | F12 | 67.1° | 0.0° |
| C15 | C10 | C11 | F13 | 173.4° | 120.0° |
| C15 | C10 | C11 | F14 | 47.8° | 120.0° |
| C10 | C15 | C16 | H45 | 180.0° | 180.0° |
| C10 | C15 | C16 | C17 | 0.4° | 0.0° |
| C10 | C15 | C16 | H46 | 179.6° | 179.9° |
| C15 | C10 | C9 | H44 | 177.6° | 179.5° |
| F12 | C11 | F13 | F14 | 106.2° | 120.0° |
| C15 | C16 | C17 | H46 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 178.2° | 180.0° |
| C16 | C17 | C18 | C19 | 100.7° | 95.0° |
| C17 | C16 | C15 | H45 | 179.6° | 180.0° |
| C16 | C17 | C18 | H48 | 138.7° | 25.0° |
| C16 | C17 | C18 | H47 | 19.9° | 145.0° |
| C17 | C18 | C19 | H48 | 120.6° | 120.0° |
| C17 | C18 | C19 | H47 | 120.6° | 120.0° |
| C17 | C18 | C19 | C20 | 178.7° | NaN° |
| C18 | C17 | C16 | H46 | 1.9° | 0.0° |
| C17 | C18 | H48 | H47 | 118.2° | 120.0° |
| C17 | C18 | C19 | H49 | 58.4° | 60.0° |
| C17 | C18 | C19 | H50 | 60.9° | 60.0° |
| C18 | C19 | C20 | H49 | 120.4° | 120.0° |
| C18 | C19 | C20 | H50 | 120.4° | 120.0° |
| C18 | C19 | C20 | N21 | 161.5° | 180.0° |
| C18 | C19 | C20 | O38 | 19.0° | 0.0° |
| C19 | C18 | H48 | H47 | 118.2° | 119.9° |
| C18 | C19 | H49 | H50 | 118.9° | 119.9° |
| C19 | C20 | N21 | O38 | 179.5° | 179.9° |
| C19 | C20 | N21 | C22 | 173.4° | 180.0° |
| C19 | C20 | N21 | C26 | 0.4° | 0.0° |
| C20 | C19 | C18 | H48 | 60.7° | 60.0° |
| C20 | C19 | C18 | H47 | 58.1° | 60.0° |
| C20 | C19 | H49 | H50 | 118.9° | 120.0° |
| C20 | N21 | C22 | C26 | 173.8° | 180.0° |
| C20 | N21 | C22 | C23 | 111.4° | 126.3° |
| C20 | N21 | C26 | C25 | 114.8° | 126.3° |
| N21 | C20 | C19 | H49 | 78.1° | 60.0° |
| N21 | C20 | C19 | H50 | 41.1° | 60.1° |
| C20 | N21 | C22 | H52 | 8.3° | 113.9° |
| C20 | N21 | C22 | H51 | 128.9° | 6.5° |
| C20 | N21 | C26 | H58 | 125.4° | 6.6° |
| C20 | N21 | C26 | H59 | 5.0° | 113.8° |
| O38 | C20 | N21 | C22 | 7.1° | 0.0° |
| O38 | C20 | N21 | C26 | 179.9° | 180.0° |
| O38 | C20 | C19 | H49 | 101.3° | 120.0° |
| O38 | C20 | C19 | H50 | 139.4° | 120.0° |
| N21 | C22 | C23 | H52 | 119.7° | 119.8° |
| N21 | C22 | C23 | H51 | 119.7° | 119.9° |
| N21 | C22 | C23 | C24 | 64.4° | 54.7° |
| C22 | N21 | C26 | C25 | 58.8° | 53.6° |
| N21 | C22 | H52 | H51 | 120.8° | 120.4° |
| N21 | C22 | C23 | H54 | 55.1° | 65.3° |
| N21 | C22 | C23 | H53 | 176.1° | 174.6° |
| C22 | N21 | C26 | H58 | 61.0° | 173.4° |
| C22 | N21 | C26 | H59 | 178.6° | 66.2° |
| C26 | N21 | C22 | C23 | 62.5° | 53.6° |
| N21 | C26 | C25 | C24 | 58.0° | 54.7° |
| N21 | C26 | C25 | H58 | 119.8° | 119.8° |
| N21 | C26 | C25 | H59 | 119.8° | 120.0° |
| C26 | N21 | C22 | H52 | 177.8° | 66.2° |
| C26 | N21 | C22 | H51 | 57.2° | 173.5° |
| N21 | C26 | C25 | H57 | 61.6° | 65.3° |
| N21 | C26 | C25 | H56 | 177.7° | 174.6° |
| N21 | C26 | H58 | H59 | 120.6° | 120.5° |
| C22 | C23 | C24 | H54 | 119.5° | 119.9° |
| C22 | C23 | C24 | H53 | 119.4° | 119.9° |
| C22 | C23 | C24 | C25 | 67.4° | 61.4° |
| C22 | C23 | C24 | C27 | 164.7° | 178.6° |
| C23 | C22 | H52 | H51 | 120.9° | 120.3° |
| C22 | C23 | H54 | H53 | 121.6° | 120.1° |
| C22 | C23 | C24 | H55 | 48.5° | 58.7° |
| C23 | C24 | C25 | C27 | 124.2° | 120.0° |
| C23 | C24 | C25 | H55 | 115.9° | 120.0° |
| C23 | C24 | C27 | H55 | 116.5° | 119.9° |
| C23 | C24 | C25 | C26 | 64.2° | 61.4° |
| C23 | C24 | C27 | C28 | 64.4° | 175.0° |
| C24 | C23 | C22 | H52 | 175.9° | 65.2° |
| C24 | C23 | C22 | H51 | 55.3° | 174.6° |
| C24 | C23 | H54 | H53 | 121.6° | 120.1° |
| C23 | C24 | C25 | H57 | 55.5° | 58.6° |
| C23 | C24 | C25 | H56 | 176.2° | 178.7° |
| C23 | C24 | C27 | H60 | 56.3° | 65.0° |
| C23 | C24 | C27 | H61 | 174.8° | 55.0° |
| C25 | C24 | C27 | H55 | 120.0° | 120.0° |
| C24 | C25 | C26 | H57 | 119.6° | 120.0° |
| C24 | C25 | C26 | H56 | 119.7° | 119.9° |
| C25 | C24 | C27 | C28 | 59.0° | 64.9° |
| C25 | C24 | C23 | H54 | 52.1° | 58.5° |
| C25 | C24 | C23 | H53 | 173.1° | 178.7° |
| C24 | C25 | H57 | H56 | 121.0° | 120.1° |
| C24 | C25 | C26 | H58 | 61.8° | 174.5° |
| C24 | C25 | C26 | H59 | 177.8° | 65.3° |
| C25 | C24 | C27 | H60 | 179.8° | 55.0° |
| C25 | C24 | C27 | H61 | 61.7° | 175.0° |
| C27 | C24 | C25 | C26 | 171.6° | 178.6° |
| C24 | C27 | C28 | H60 | 120.8° | 119.9° |
| C24 | C27 | C28 | H61 | 120.8° | 120.1° |
| C24 | C27 | C28 | C29 | 88.8° | 90.0° |
| C24 | C27 | C28 | C33 | 91.5° | 90.3° |
| C27 | C24 | C23 | H54 | 75.8° | 61.5° |
| C27 | C24 | C23 | H53 | 45.3° | 58.6° |
| C27 | C24 | C25 | H57 | 68.8° | 61.4° |
| C27 | C24 | C25 | H56 | 51.9° | 58.7° |
| C24 | C27 | H60 | H61 | 117.7° | 120.0° |
| C26 | C25 | C24 | H55 | 51.7° | 58.6° |
| C26 | C25 | H57 | H56 | 121.0° | 120.1° |
| C25 | C26 | H58 | H59 | 120.6° | 120.3° |
| C27 | C28 | C29 | C33 | 179.7° | 179.7° |
| C27 | C28 | C29 | C30 | 179.9° | 179.9° |
| C27 | C28 | C33 | C32 | 179.6° | 179.8° |
| C28 | C27 | C24 | H55 | 179.0° | 55.1° |
| C28 | C27 | H60 | H61 | 117.6° | 120.0° |
| C27 | C28 | C29 | H62 | 0.1° | 0.1° |
| C27 | C28 | C33 | H65 | 0.4° | 0.0° |
| C28 | C29 | C30 | H62 | 180.0° | 179.9° |
| C28 | C29 | C30 | C31 | 0.3° | 0.1° |
| C29 | C28 | C33 | C32 | 0.7° | 0.5° |
| C29 | C28 | C27 | H60 | 150.4° | 30.0° |
| C29 | C28 | C27 | H61 | 31.9° | 149.9° |
| C28 | C29 | C30 | H63 | 179.7° | 179.9° |
| C29 | C28 | C33 | H65 | 179.3° | 179.7° |
| C33 | C28 | C29 | C30 | 0.2° | 0.4° |
| C28 | C33 | C32 | C31 | 0.8° | 0.5° |
| C28 | C33 | C32 | H65 | 180.0° | 179.8° |
| C33 | C28 | C27 | H60 | 29.3° | 149.7° |
| C33 | C28 | C27 | H61 | 147.7° | 29.7° |
| C33 | C28 | C29 | H62 | 179.8° | 179.8° |
| C28 | C33 | C32 | H64 | 179.2° | 179.7° |
| C29 | C30 | C31 | H63 | 180.0° | 179.9° |
| C29 | C30 | C31 | C32 | 0.2° | 0.1° |
| C29 | C30 | C31 | S34 | 180.0° | 180.0° |
| C30 | C31 | C32 | S34 | 179.7° | 179.9° |
| C30 | C31 | C32 | C33 | 0.3° | 0.2° |
| C30 | C31 | S34 | N35 | 48.7° | 90.0° |
| C30 | C31 | S34 | O36 | 69.9° | 156.5° |
| C30 | C31 | S34 | O37 | 161.2° | 23.5° |
| C31 | C30 | C29 | H62 | 179.7° | 180.0° |
| C30 | C31 | C32 | H64 | 179.7° | 180.0° |
| C31 | C32 | C33 | H64 | 180.0° | 179.8° |
| C32 | C31 | S34 | N35 | 131.0° | 90.0° |
| C32 | C31 | S34 | O36 | 110.4° | 23.5° |
| C32 | C31 | S34 | O37 | 18.5° | 156.4° |
| C32 | C31 | C30 | H63 | 179.8° | 180.0° |
| C31 | C32 | C33 | H65 | 179.2° | 179.8° |
| S34 | C31 | C32 | C33 | 179.4° | 179.8° |
| C31 | S34 | N35 | O36 | 124.7° | 113.5° |
| C31 | S34 | N35 | O37 | 112.2° | 113.6° |
| C31 | S34 | O36 | O37 | 125.6° | 123.0° |
| S34 | C31 | C30 | H63 | 0.0° | 0.1° |
| S34 | C31 | C32 | H64 | 0.6° | 0.0° |
| C31 | S34 | N35 | H66 | 180.0° | 0.1° |
| C31 | S34 | N35 | H67 | 60.0° | 180.0° |
| N35 | S34 | O36 | O37 | 119.3° | 123.0° |
| S34 | N35 | H66 | H67 | 120.0° | 180.0° |
| O36 | S34 | N35 | H66 | 55.3° | 113.6° |
| O36 | S34 | N35 | H67 | 175.3° | 66.5° |
| O37 | S34 | N35 | H66 | 67.8° | 113.5° |
| O37 | S34 | N35 | H67 | 52.1° | 66.4° |
| H45 | C15 | C16 | H46 | 0.4° | 0.1° |
| H48 | C18 | C19 | H49 | 178.9° | 180.0° |
| H48 | C18 | C19 | H50 | 59.7° | 60.1° |
| H47 | C18 | C19 | H49 | 62.2° | 60.0° |
| H47 | C18 | C19 | H50 | 178.5° | 180.0° |
| H52 | C22 | C23 | H54 | 64.6° | 174.9° |
| H52 | C22 | C23 | H53 | 56.4° | 54.8° |
| H51 | C22 | C23 | H54 | 174.8° | 54.6° |
| H51 | C22 | C23 | H53 | 64.2° | 65.5° |
| H54 | C23 | C24 | H55 | 168.0° | 178.6° |
| H53 | C23 | C24 | H55 | 71.0° | 61.3° |
| H55 | C24 | C25 | H57 | 171.4° | 178.6° |
| H55 | C24 | C25 | H56 | 67.9° | 61.3° |
| H55 | C24 | C27 | H60 | 60.2° | 175.0° |
| H55 | C24 | C27 | H61 | 58.3° | 65.0° |
| H57 | C25 | C26 | H58 | 178.5° | 54.5° |
| H57 | C25 | C26 | H59 | 58.1° | 174.7° |
| H56 | C25 | C26 | H58 | 57.9° | 65.6° |
| H56 | C25 | C26 | H59 | 62.6° | 54.6° |
| H41 | C1 | H39 | H40 | 120.0° | 120.1° |
| H62 | C29 | C30 | H63 | 0.3° | 0.1° |
| H64 | C32 | C33 | H65 | 0.8° | 0.0° |
