XUT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | S2 | sing | 1.66Å | 1.61Å | |
| S2 | O3 | doub | 1.42Å | 1.46Å | |
| S2 | O4 | doub | 1.42Å | 1.50Å | |
| S2 | C5 | sing | 1.76Å | 1.69Å | |
| C5 | C6 | doub | 1.38Å | 1.42Å | Aromatic |
| C5 | C10 | sing | 1.38Å | 1.41Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.41Å | Aromatic |
| C7 | C8 | doub | 1.40Å | 1.41Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.41Å | Aromatic |
| C8 | C11 | sing | 1.48Å | 1.49Å | |
| C9 | C10 | doub | 1.38Å | 1.41Å | Aromatic |
| C11 | O12 | doub | 1.22Å | 1.24Å | |
| C11 | N13 | sing | 1.35Å | 1.36Å | |
| N13 | C14 | sing | 1.50Å | 1.50Å | |
| N13 | C35 | sing | 1.49Å | 1.51Å | |
| C14 | C15 | sing | 1.51Å | 1.55Å | |
| C15 | C16 | sing | 1.51Å | 1.50Å | |
| C15 | C34 | sing | 1.58Å | 1.57Å | |
| C15 | C37 | sing | 1.53Å | 1.55Å | |
| C16 | N17 | sing | 1.50Å | 1.50Å | |
| N17 | C18 | sing | 1.35Å | 1.35Å | |
| N17 | C33 | sing | 1.49Å | 1.50Å | |
| C18 | O19 | sing | 1.35Å | 1.42Å | |
| C18 | O32 | doub | 1.22Å | 1.23Å | |
| O19 | C20 | sing | 1.45Å | 1.43Å | |
| C20 | C21 | sing | 1.51Å | 1.55Å | |
| C21 | C22 | doub | 1.38Å | 1.43Å | Aromatic |
| C21 | C31 | sing | 1.38Å | 1.40Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C24 | doub | 1.39Å | 1.41Å | Aromatic |
| C24 | O25 | sing | 1.36Å | 1.39Å | |
| C24 | C30 | sing | 1.39Å | 1.38Å | Aromatic |
| O25 | C26 | sing | 1.43Å | 1.39Å | |
| C26 | F27 | sing | 1.40Å | 1.32Å | |
| C26 | F28 | sing | 1.40Å | 1.34Å | |
| C26 | F29 | sing | 1.40Å | 1.36Å | |
| C30 | C31 | doub | 1.38Å | 1.40Å | Aromatic |
| C33 | C34 | sing | 1.50Å | 1.52Å | |
| C34 | C35 | sing | 1.49Å | 1.49Å | |
| C10 | H43 | sing | 1.08Å | 1.08Å | |
| C16 | H47 | sing | 1.09Å | 1.10Å | |
| C16 | H46 | sing | 1.09Å | 1.10Å | |
| C20 | H48 | sing | 1.09Å | 1.10Å | |
| C20 | H49 | sing | 1.09Å | 1.10Å | |
| C22 | H50 | sing | 1.08Å | 1.08Å | |
| C23 | H51 | sing | 1.08Å | 1.08Å | |
| N1 | H38 | sing | 0.97Å | 1.00Å | |
| N1 | H39 | sing | 0.97Å | 1.00Å | |
| C6 | H40 | sing | 1.08Å | 1.08Å | |
| C7 | H41 | sing | 1.08Å | 1.08Å | |
| C9 | H42 | sing | 1.08Å | 1.08Å | |
| C14 | H45 | sing | 1.09Å | 1.10Å | |
| C14 | H44 | sing | 1.09Å | 1.10Å | |
| C30 | H52 | sing | 1.08Å | 1.08Å | |
| C31 | H53 | sing | 1.08Å | 1.08Å | |
| C33 | H55 | sing | 1.09Å | 1.10Å | |
| C33 | H54 | sing | 1.09Å | 1.10Å | |
| C34 | H36 | sing | 1.09Å | 1.10Å | |
| C35 | H56 | sing | 1.09Å | 1.10Å | |
| C35 | H57 | sing | 1.09Å | 1.10Å | |
| C37 | H58 | sing | 1.09Å | 1.10Å | |
| C37 | H60 | sing | 1.09Å | 1.10Å | |
| C37 | H59 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | S2 | O3 | 107.0° | 106.4° |
| N1 | S2 | O4 | 108.2° | 106.4° |
| N1 | S2 | C5 | 106.4° | 107.2° |
| S2 | N1 | H38 | 109.5° | 120.0° |
| S2 | N1 | H39 | 109.5° | 120.0° |
| O3 | S2 | O4 | 123.0° | 123.2° |
| O3 | S2 | C5 | 104.9° | 106.4° |
| O4 | S2 | C5 | 106.2° | 106.4° |
| S2 | C5 | C6 | 118.9° | 119.9° |
| S2 | C5 | C10 | 122.0° | 119.9° |
| C6 | C5 | C10 | 119.0° | 120.3° |
| C5 | C6 | C7 | 120.9° | 120.2° |
| C5 | C6 | H40 | 119.5° | 119.9° |
| C5 | C10 | C9 | 120.4° | 120.1° |
| C5 | C10 | H43 | 119.8° | 119.9° |
| C6 | C7 | C8 | 119.2° | 119.8° |
| C7 | C6 | H40 | 119.5° | 119.9° |
| C6 | C7 | H41 | 120.4° | 120.1° |
| C7 | C8 | C9 | 120.5° | 119.7° |
| C7 | C8 | C11 | 117.3° | 120.1° |
| C8 | C7 | H41 | 120.4° | 120.1° |
| C9 | C8 | C11 | 122.1° | 120.2° |
| C8 | C9 | C10 | 120.0° | 119.9° |
| C8 | C9 | H42 | 120.0° | 120.1° |
| C8 | C11 | O12 | 120.3° | 119.9° |
| C8 | C11 | N13 | 123.1° | 120.0° |
| C9 | C10 | H43 | 119.8° | 120.0° |
| C10 | C9 | H42 | 120.0° | 120.0° |
| O12 | C11 | N13 | 116.6° | 120.0° |
| C11 | N13 | C14 | 126.3° | 126.1° |
| C11 | N13 | C35 | 121.1° | 126.1° |
| C14 | N13 | C35 | 112.5° | 107.7° |
| N13 | C14 | C15 | 99.2° | 102.4° |
| N13 | C14 | H45 | 112.0° | 110.8° |
| N13 | C14 | H44 | 112.0° | 110.8° |
| N13 | C35 | C34 | 97.9° | 104.6° |
| N13 | C35 | H56 | 112.3° | 110.4° |
| N13 | C35 | H57 | 112.3° | 110.4° |
| C14 | C15 | C16 | 122.8° | 124.1° |
| C14 | C15 | C34 | 100.9° | 97.8° |
| C14 | C15 | C37 | 109.2° | 111.7° |
| C15 | C14 | H45 | 112.0° | 110.9° |
| C15 | C14 | H44 | 112.0° | 110.8° |
| C16 | C15 | C34 | 100.0° | 97.8° |
| C16 | C15 | C37 | 107.3° | 111.2° |
| C15 | C16 | N17 | 97.5° | 102.4° |
| C15 | C16 | H47 | 112.4° | 110.8° |
| C15 | C16 | H46 | 112.4° | 110.9° |
| C34 | C15 | C37 | 116.8° | 111.9° |
| C15 | C34 | C33 | 104.5° | 100.6° |
| C15 | C34 | C35 | 99.2° | 100.7° |
| C15 | C34 | H36 | 107.7° | 107.5° |
| C15 | C37 | H58 | 109.5° | 109.4° |
| C15 | C37 | H60 | 109.5° | 109.5° |
| C15 | C37 | H59 | 109.5° | 109.5° |
| C16 | N17 | C18 | 117.8° | 126.1° |
| C16 | N17 | C33 | 114.2° | 107.7° |
| N17 | C16 | H47 | 112.4° | 110.8° |
| N17 | C16 | H46 | 112.4° | 110.8° |
| C18 | N17 | C33 | 122.7° | 126.1° |
| N17 | C18 | O19 | 113.6° | 120.0° |
| N17 | C18 | O32 | 120.8° | 120.0° |
| N17 | C33 | C34 | 99.0° | 104.6° |
| N17 | C33 | H55 | 112.0° | 110.5° |
| N17 | C33 | H54 | 112.0° | 110.4° |
| O19 | C18 | O32 | 125.7° | 120.0° |
| C18 | O19 | C20 | 119.6° | 117.0° |
| O19 | C20 | C21 | 105.7° | 109.5° |
| O19 | C20 | H48 | 110.4° | 109.5° |
| O19 | C20 | H49 | 110.4° | 109.5° |
| C20 | C21 | C22 | 119.5° | 119.9° |
| C20 | C21 | C31 | 120.1° | 119.9° |
| C21 | C20 | H48 | 110.4° | 109.4° |
| C21 | C20 | H49 | 110.4° | 109.5° |
| C22 | C21 | C31 | 120.4° | 120.1° |
| C21 | C22 | C23 | 120.8° | 120.0° |
| C21 | C22 | H50 | 119.6° | 120.0° |
| C21 | C31 | C30 | 119.0° | 120.0° |
| C21 | C31 | H53 | 120.5° | 120.0° |
| C22 | C23 | C24 | 116.8° | 119.9° |
| C23 | C22 | H50 | 119.6° | 120.0° |
| C22 | C23 | H51 | 121.6° | 120.0° |
| C23 | C24 | O25 | 116.1° | 120.1° |
| C23 | C24 | C30 | 123.4° | 119.9° |
| C24 | C23 | H51 | 121.6° | 120.0° |
| O25 | C24 | C30 | 120.5° | 120.0° |
| C24 | O25 | C26 | 123.9° | 117.0° |
| C24 | C30 | C31 | 119.5° | 119.9° |
| C24 | C30 | H52 | 120.2° | 120.0° |
| O25 | C26 | F27 | 115.8° | 109.5° |
| O25 | C26 | F28 | 107.7° | 109.5° |
| O25 | C26 | F29 | 109.5° | 109.4° |
| F27 | C26 | F28 | 102.3° | 109.5° |
| F27 | C26 | F29 | 109.5° | 109.5° |
| F28 | C26 | F29 | 111.9° | 109.5° |
| C31 | C30 | H52 | 120.2° | 120.0° |
| C30 | C31 | H53 | 120.5° | 120.0° |
| C33 | C34 | C35 | 126.8° | 129.2° |
| C34 | C33 | H55 | 112.1° | 110.4° |
| C34 | C33 | H54 | 112.0° | 110.3° |
| C33 | C34 | H36 | 108.3° | 108.5° |
| C35 | C34 | H36 | 108.7° | 108.0° |
| C34 | C35 | H56 | 112.3° | 110.4° |
| C34 | C35 | H57 | 112.3° | 110.4° |
| H47 | C16 | H46 | 109.5° | 110.9° |
| H48 | C20 | H49 | 109.5° | 109.5° |
| H38 | N1 | H39 | 109.5° | 119.9° |
| H45 | C14 | H44 | 109.5° | 110.8° |
| H55 | C33 | H54 | 109.5° | 110.5° |
| H56 | C35 | H57 | 109.4° | 110.5° |
| H58 | C37 | H60 | 109.5° | 109.4° |
| H58 | C37 | H59 | 109.5° | 109.4° |
| H60 | C37 | H59 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | S2 | O3 | O4 | 126.1° | 123.0° |
| N1 | S2 | O3 | C5 | 112.8° | 114.1° |
| N1 | S2 | O4 | C5 | 113.9° | 114.1° |
| N1 | S2 | C5 | C6 | 106.0° | 90.0° |
| N1 | S2 | C5 | C10 | 77.3° | 90.1° |
| S2 | N1 | H38 | H39 | 120.0° | 180.0° |
| O3 | S2 | O4 | C5 | 120.6° | 122.9° |
| O3 | S2 | C5 | C6 | 7.2° | 23.5° |
| O3 | S2 | C5 | C10 | 169.5° | 156.4° |
| O3 | S2 | N1 | H38 | 180.0° | 6.5° |
| O3 | S2 | N1 | H39 | 60.0° | 173.6° |
| O4 | S2 | C5 | C6 | 138.8° | 156.5° |
| O4 | S2 | C5 | C10 | 37.9° | 23.5° |
| O4 | S2 | N1 | H38 | 45.5° | 126.5° |
| O4 | S2 | N1 | H39 | 165.5° | 53.5° |
| S2 | C5 | C6 | C10 | 176.8° | 179.9° |
| S2 | C5 | C6 | C7 | 176.6° | 180.0° |
| S2 | C5 | C10 | C9 | 176.4° | 179.7° |
| S2 | C5 | C10 | H43 | 3.6° | 0.0° |
| C5 | S2 | N1 | H38 | 68.2° | 120.0° |
| C5 | S2 | N1 | H39 | 51.8° | 60.0° |
| S2 | C5 | C6 | H40 | 3.4° | 0.0° |
| C5 | C6 | C7 | H40 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.4° | 0.0° |
| C6 | C5 | C10 | C9 | 0.3° | 0.2° |
| C6 | C5 | C10 | H43 | 179.7° | 180.0° |
| C5 | C6 | C7 | H41 | 179.6° | 180.0° |
| C10 | C5 | C6 | C7 | 0.2° | 0.1° |
| C5 | C10 | C9 | C8 | 0.5° | 0.5° |
| C5 | C10 | C9 | H43 | 180.0° | 179.8° |
| C10 | C5 | C6 | H40 | 179.8° | 180.0° |
| C5 | C10 | C9 | H42 | 179.4° | 179.9° |
| C6 | C7 | C8 | H41 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.6° | 0.3° |
| C6 | C7 | C8 | C11 | 176.0° | 180.0° |
| C7 | C8 | C9 | C11 | 176.4° | 179.8° |
| C7 | C8 | C9 | C10 | 0.7° | 0.5° |
| C7 | C8 | C11 | O12 | 100.3° | 146.7° |
| C7 | C8 | C11 | N13 | 79.2° | 33.3° |
| C8 | C7 | C6 | H40 | 179.6° | 180.0° |
| C7 | C8 | C9 | H42 | 179.3° | 180.0° |
| C8 | C9 | C10 | H42 | 180.0° | 179.4° |
| C9 | C8 | C11 | O12 | 76.3° | 33.1° |
| C9 | C8 | C11 | N13 | 104.2° | 146.9° |
| C8 | C9 | C10 | H43 | 179.4° | 179.7° |
| C9 | C8 | C7 | H41 | 179.4° | 179.8° |
| C11 | C8 | C9 | C10 | 175.7° | 179.7° |
| C8 | C11 | O12 | N13 | 179.5° | 180.0° |
| C8 | C11 | N13 | C14 | 4.8° | 174.5° |
| C8 | C11 | N13 | C35 | 170.8° | 5.4° |
| C11 | C8 | C7 | H41 | 4.0° | 0.0° |
| C11 | C8 | C9 | H42 | 4.3° | 0.3° |
| O12 | C11 | N13 | C14 | 175.7° | 5.5° |
| O12 | C11 | N13 | C35 | 8.7° | 174.6° |
| C11 | N13 | C14 | C35 | 175.9° | 179.9° |
| C11 | N13 | C14 | C15 | 179.3° | 154.1° |
| C11 | N13 | C35 | C34 | 146.5° | 173.3° |
| C11 | N13 | C14 | H45 | 62.4° | 87.6° |
| C11 | N13 | C14 | H44 | 61.0° | 35.9° |
| C11 | N13 | C35 | H56 | 28.4° | 54.5° |
| C11 | N13 | C35 | H57 | 95.5° | 68.0° |
| N13 | C14 | C15 | H45 | 118.3° | 118.2° |
| N13 | C14 | C15 | H44 | 118.3° | 118.3° |
| N13 | C14 | C15 | C16 | 143.2° | 150.6° |
| N13 | C14 | C15 | C34 | 33.6° | 45.6° |
| N13 | C14 | C15 | C37 | 90.0° | 71.7° |
| C14 | N13 | C35 | C34 | 29.7° | 6.8° |
| N13 | C14 | H45 | H44 | 124.8° | 123.5° |
| C14 | N13 | C35 | H56 | 147.8° | 125.5° |
| C14 | N13 | C35 | H57 | 88.4° | 111.9° |
| C35 | N13 | C14 | C15 | 3.4° | 25.8° |
| N13 | C35 | C34 | C15 | 48.9° | 35.1° |
| N13 | C35 | C34 | C33 | 164.9° | 148.4° |
| N13 | C35 | C34 | H56 | 118.1° | 118.7° |
| N13 | C35 | C34 | H57 | 118.1° | 118.8° |
| C35 | N13 | C14 | H45 | 121.7° | 92.5° |
| C35 | N13 | C14 | H44 | 114.9° | 144.1° |
| N13 | C35 | C34 | H36 | 63.3° | 77.5° |
| N13 | C35 | H56 | H57 | 125.4° | 122.5° |
| C14 | C15 | C16 | C34 | 110.1° | 104.9° |
| C14 | C15 | C16 | C37 | 127.6° | 137.9° |
| C14 | C15 | C34 | C37 | 118.2° | 117.2° |
| C14 | C15 | C16 | N17 | 155.8° | 150.6° |
| C14 | C15 | C34 | C33 | 174.1° | 176.2° |
| C14 | C15 | C34 | C35 | 54.0° | 50.1° |
| C14 | C15 | C16 | H47 | 86.2° | 91.2° |
| C14 | C15 | C16 | H46 | 37.8° | 32.4° |
| C15 | C14 | H45 | H44 | 124.8° | 123.5° |
| C14 | C15 | C34 | H36 | 59.1° | 62.8° |
| C14 | C15 | C37 | H58 | 180.0° | 157.7° |
| C14 | C15 | C37 | H60 | 60.0° | 37.7° |
| C14 | C15 | C37 | H59 | 60.0° | 82.4° |
| C16 | C15 | C34 | C37 | 115.3° | 116.7° |
| C15 | C16 | N17 | H47 | 118.0° | 118.3° |
| C15 | C16 | N17 | H46 | 118.0° | 118.3° |
| C15 | C16 | N17 | C18 | 172.1° | 154.1° |
| C15 | C16 | N17 | C33 | 32.9° | 25.8° |
| C16 | C15 | C34 | C33 | 47.6° | 50.1° |
| C16 | C15 | C34 | C35 | 179.6° | 176.3° |
| C15 | C16 | H47 | H46 | 125.6° | 123.6° |
| C16 | C15 | C14 | H45 | 98.5° | 32.4° |
| C16 | C15 | C14 | H44 | 24.9° | 91.2° |
| C16 | C15 | C34 | H36 | 67.4° | 63.4° |
| C16 | C15 | C37 | H58 | 44.8° | 59.0° |
| C16 | C15 | C37 | H60 | 164.8° | 179.0° |
| C16 | C15 | C37 | H59 | 75.2° | 60.9° |
| C34 | C15 | C16 | N17 | 45.7° | 45.6° |
| C15 | C34 | C33 | N17 | 26.0° | 35.1° |
| C15 | C34 | C33 | C35 | 113.5° | 113.4° |
| C15 | C34 | C33 | H36 | 114.6° | 112.7° |
| C15 | C34 | C35 | H36 | 112.3° | 112.6° |
| C34 | C15 | C16 | H47 | 163.7° | 163.9° |
| C34 | C15 | C16 | H46 | 72.3° | 72.6° |
| C34 | C15 | C14 | H45 | 151.9° | 72.6° |
| C34 | C15 | C14 | H44 | 84.6° | 163.9° |
| C15 | C34 | C33 | H55 | 92.2° | 83.8° |
| C15 | C34 | C33 | H54 | 144.3° | 153.8° |
| C15 | C34 | C35 | H56 | 167.0° | 153.8° |
| C15 | C34 | C35 | H57 | 69.2° | 83.7° |
| C34 | C15 | C37 | H58 | 66.3° | 49.2° |
| C34 | C15 | C37 | H60 | 53.7° | 70.7° |
| C34 | C15 | C37 | H59 | 173.6° | 169.2° |
| C37 | C15 | C16 | N17 | 76.6° | 71.5° |
| C37 | C15 | C34 | C33 | 67.7° | 66.6° |
| C37 | C15 | C34 | C35 | 64.2° | 67.1° |
| C37 | C15 | C16 | H47 | 41.4° | 46.7° |
| C37 | C15 | C16 | H46 | 165.4° | 170.3° |
| C37 | C15 | C14 | H45 | 28.3° | 170.1° |
| C37 | C15 | C14 | H44 | 151.8° | 46.6° |
| C37 | C15 | C34 | H36 | 177.3° | 179.9° |
| C15 | C37 | H58 | H60 | 120.0° | 120.0° |
| C15 | C37 | H58 | H59 | 120.0° | 120.0° |
| C15 | C37 | H60 | H59 | 120.0° | 120.1° |
| C16 | N17 | C18 | C33 | 152.8° | 179.9° |
| C16 | N17 | C18 | O19 | 23.9° | 180.0° |
| C16 | N17 | C18 | O32 | 155.7° | 0.1° |
| C16 | N17 | C33 | C34 | 3.8° | 6.8° |
| N17 | C16 | H47 | H46 | 125.6° | 123.4° |
| C16 | N17 | C33 | H55 | 122.1° | 112.0° |
| C16 | N17 | C33 | H54 | 114.4° | 125.5° |
| N17 | C18 | O19 | O32 | 179.6° | 179.9° |
| N17 | C18 | O19 | C20 | 179.8° | 180.0° |
| C18 | N17 | C33 | C34 | 157.5° | 173.3° |
| C18 | N17 | C16 | H47 | 54.0° | 35.9° |
| C18 | N17 | C16 | H46 | 70.0° | 87.6° |
| C18 | N17 | C33 | H55 | 84.2° | 68.0° |
| C18 | N17 | C33 | H54 | 39.3° | 54.5° |
| C33 | N17 | C18 | O19 | 176.7° | 0.0° |
| C33 | N17 | C18 | O32 | 2.9° | 180.0° |
| N17 | C33 | C34 | H55 | 118.3° | 118.8° |
| N17 | C33 | C34 | H54 | 118.2° | 118.8° |
| N17 | C33 | C34 | C35 | 139.6° | 148.4° |
| C33 | N17 | C16 | H47 | 150.9° | 144.1° |
| C33 | N17 | C16 | H46 | 85.1° | 92.4° |
| N17 | C33 | H55 | H54 | 124.9° | 122.5° |
| N17 | C33 | C34 | H36 | 88.5° | 77.7° |
| C18 | O19 | C20 | C21 | 174.0° | 180.0° |
| C18 | O19 | C20 | H48 | 66.6° | 60.0° |
| C18 | O19 | C20 | H49 | 54.6° | 60.0° |
| O32 | C18 | O19 | C20 | 0.5° | 0.0° |
| O19 | C20 | C21 | H48 | 119.4° | 120.0° |
| O19 | C20 | C21 | H49 | 119.4° | 120.0° |
| O19 | C20 | C21 | C22 | 128.1° | 90.0° |
| O19 | C20 | C21 | C31 | 54.4° | 90.3° |
| O19 | C20 | H48 | H49 | 121.8° | 120.0° |
| C20 | C21 | C22 | C31 | 177.5° | 179.7° |
| C20 | C21 | C22 | C23 | 176.4° | 180.0° |
| C20 | C21 | C31 | C30 | 176.1° | 179.7° |
| C21 | C20 | H48 | H49 | 121.7° | 120.0° |
| C20 | C21 | C22 | H50 | 3.6° | 0.0° |
| C20 | C21 | C31 | H53 | 3.9° | 0.0° |
| C21 | C22 | C23 | H50 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.2° | 0.0° |
| C22 | C21 | C31 | C30 | 1.4° | 0.5° |
| C22 | C21 | C20 | H48 | 8.7° | 150.0° |
| C22 | C21 | C20 | H49 | 112.5° | 30.0° |
| C21 | C22 | C23 | H51 | 179.8° | 180.0° |
| C22 | C21 | C31 | H53 | 178.6° | 179.7° |
| C31 | C21 | C22 | C23 | 1.1° | 0.2° |
| C21 | C31 | C30 | C24 | 0.4° | 0.5° |
| C21 | C31 | C30 | H53 | 180.0° | 179.7° |
| C31 | C21 | C20 | H48 | 173.8° | 29.7° |
| C31 | C21 | C20 | H49 | 65.1° | 149.7° |
| C31 | C21 | C22 | H50 | 178.9° | 179.7° |
| C21 | C31 | C30 | H52 | 179.6° | 179.7° |
| C22 | C23 | C24 | H51 | 180.0° | 179.9° |
| C22 | C23 | C24 | O25 | 177.1° | 180.0° |
| C22 | C23 | C24 | C30 | 1.2° | 0.0° |
| C23 | C24 | O25 | C30 | 178.4° | 180.0° |
| C23 | C24 | O25 | C26 | 23.8° | 180.0° |
| C23 | C24 | C30 | C31 | 0.9° | 0.3° |
| C24 | C23 | C22 | H50 | 179.8° | 180.0° |
| C23 | C24 | C30 | H52 | 179.1° | 180.0° |
| C24 | O25 | C26 | F27 | 41.9° | 60.0° |
| C24 | O25 | C26 | F28 | 155.6° | 180.0° |
| C24 | O25 | C26 | F29 | 82.6° | 60.0° |
| O25 | C24 | C30 | C31 | 177.3° | 179.7° |
| O25 | C24 | C23 | H51 | 2.9° | 0.0° |
| O25 | C24 | C30 | H52 | 2.7° | 0.0° |
| C30 | C24 | O25 | C26 | 154.5° | 0.0° |
| C24 | C30 | C31 | H52 | 180.0° | 179.8° |
| C30 | C24 | C23 | H51 | 178.8° | 180.0° |
| C24 | C30 | C31 | H53 | 179.6° | 179.7° |
| O25 | C26 | F27 | F28 | 116.8° | 120.0° |
| O25 | C26 | F27 | F29 | 124.4° | 120.0° |
| O25 | C26 | F28 | F29 | 120.4° | 120.0° |
| F27 | C26 | F28 | F29 | 117.1° | 120.0° |
| C33 | C34 | C35 | H36 | 131.7° | 134.1° |
| C34 | C33 | H55 | H54 | 124.9° | 122.3° |
| C33 | C34 | C35 | H56 | 77.0° | 92.9° |
| C33 | C34 | C35 | H57 | 46.8° | 29.6° |
| C35 | C34 | C33 | H55 | 21.3° | 29.6° |
| C35 | C34 | C33 | H54 | 102.2° | 92.8° |
| C34 | C35 | H56 | H57 | 125.4° | 122.4° |
| H43 | C10 | C9 | H42 | 0.6° | 0.3° |
| H50 | C22 | C23 | H51 | 0.2° | 0.1° |
| H40 | C6 | C7 | H41 | 0.4° | 0.0° |
| H52 | C30 | C31 | H53 | 0.4° | 0.0° |
| H55 | C33 | C34 | H36 | 153.2° | 163.5° |
| H54 | C33 | C34 | H36 | 29.7° | 41.1° |
| H36 | C34 | C35 | H56 | 54.8° | 41.2° |
| H36 | C34 | C35 | H57 | 178.6° | 163.7° |
| H58 | C37 | H60 | H59 | 120.0° | 120.0° |
