XYW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | S2 | sing | 1.81Å | 1.78Å | |
| S2 | O3 | doub | 1.42Å | 1.45Å | |
| S2 | O4 | doub | 1.42Å | 1.45Å | |
| S2 | C5 | sing | 1.76Å | 1.78Å | |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C46 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.38Å | Aromatic |
| C9 | N10 | sing | 1.40Å | 1.40Å | |
| C9 | C46 | sing | 1.39Å | 1.38Å | Aromatic |
| N10 | C11 | sing | 1.39Å | 1.37Å | |
| C11 | N12 | sing | 1.33Å | 1.35Å | Aromatic |
| C11 | N16 | doub | 1.32Å | 1.34Å | Aromatic |
| N12 | C13 | doub | 1.32Å | 1.34Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.37Å | Aromatic |
| C14 | C15 | doub | 1.40Å | 1.38Å | Aromatic |
| C15 | N16 | sing | 1.34Å | 1.34Å | Aromatic |
| C15 | C17 | sing | 1.47Å | 1.48Å | |
| C17 | S18 | sing | 1.76Å | 1.72Å | Aromatic |
| C17 | C21 | doub | 1.37Å | 1.38Å | Aromatic |
| S18 | C19 | sing | 1.71Å | 1.70Å | Aromatic |
| C19 | N20 | doub | 1.30Å | 1.30Å | Aromatic |
| C19 | N40 | sing | 1.38Å | 1.34Å | |
| N20 | C21 | sing | 1.32Å | 1.38Å | Aromatic |
| C21 | C22 | sing | 1.48Å | 1.49Å | |
| C22 | C23 | sing | 1.39Å | 1.39Å | Aromatic |
| C22 | C39 | doub | 1.39Å | 1.38Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.38Å | Aromatic |
| C25 | C26 | doub | 1.39Å | 1.39Å | Aromatic |
| C26 | N27 | sing | 1.40Å | 1.42Å | |
| C26 | C39 | sing | 1.39Å | 1.37Å | Aromatic |
| N27 | S28 | sing | 1.66Å | 1.62Å | |
| S28 | O29 | doub | 1.42Å | 1.45Å | |
| S28 | O30 | doub | 1.42Å | 1.45Å | |
| S28 | C31 | sing | 1.76Å | 1.78Å | |
| C31 | C32 | sing | 1.38Å | 1.39Å | Aromatic |
| C31 | C37 | doub | 1.38Å | 1.39Å | Aromatic |
| C32 | F33 | sing | 1.35Å | 1.34Å | |
| C32 | C34 | doub | 1.38Å | 1.38Å | Aromatic |
| C34 | C35 | sing | 1.38Å | 1.38Å | Aromatic |
| C35 | C36 | doub | 1.38Å | 1.38Å | Aromatic |
| C36 | C37 | sing | 1.39Å | 1.38Å | Aromatic |
| C37 | F38 | sing | 1.35Å | 1.34Å | |
| N40 | C41 | sing | 1.47Å | 1.48Å | |
| N40 | C45 | sing | 1.47Å | 1.47Å | |
| C41 | C42 | sing | 1.53Å | 1.51Å | |
| C42 | O43 | sing | 1.43Å | 1.43Å | |
| O43 | C44 | sing | 1.43Å | 1.43Å | |
| C44 | C45 | sing | 1.53Å | 1.51Å | |
| C1 | H11C | sing | 1.09Å | 1.10Å | |
| C1 | H12C | sing | 1.09Å | 1.10Å | |
| C1 | H13C | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C46 | H46 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| N10 | H10 | sing | 0.97Å | 1.00Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C39 | H39 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| N27 | H27 | sing | 0.97Å | 1.00Å | |
| C34 | H34 | sing | 1.08Å | 1.08Å | |
| C35 | H35 | sing | 1.08Å | 1.08Å | |
| C36 | H36 | sing | 1.08Å | 1.08Å | |
| C41 | H411 | sing | 1.09Å | 1.10Å | |
| C41 | H412 | sing | 1.09Å | 1.10Å | |
| C45 | H451 | sing | 1.09Å | 1.10Å | |
| C45 | H452 | sing | 1.09Å | 1.10Å | |
| C42 | H421 | sing | 1.09Å | 1.10Å | |
| C42 | H422 | sing | 1.09Å | 1.10Å | |
| C44 | H441 | sing | 1.09Å | 1.10Å | |
| C44 | H442 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | S2 | O3 | 110.7° | 110.5° |
| C1 | S2 | O4 | 109.4° | 110.6° |
| C1 | S2 | C5 | 103.8° | 104.5° |
| S2 | C1 | H11C | 109.5° | 109.4° |
| S2 | C1 | H12C | 109.5° | 109.5° |
| S2 | C1 | H13C | 109.4° | 109.5° |
| O3 | S2 | O4 | 116.0° | 121.0° |
| O3 | S2 | C5 | 108.7° | 104.2° |
| O4 | S2 | C5 | 107.4° | 104.3° |
| S2 | C5 | C6 | 120.0° | 120.0° |
| S2 | C5 | C46 | 119.6° | 120.0° |
| C6 | C5 | C46 | 120.4° | 120.1° |
| C5 | C6 | C7 | 119.6° | 120.1° |
| C5 | C6 | H6 | 120.2° | 120.0° |
| C5 | C46 | C9 | 119.9° | 119.9° |
| C5 | C46 | H46 | 120.0° | 120.0° |
| C6 | C7 | C8 | 119.9° | 120.1° |
| C7 | C6 | H6 | 120.2° | 119.9° |
| C6 | C7 | H7 | 120.1° | 120.0° |
| C7 | C8 | C9 | 120.9° | 119.9° |
| C8 | C7 | H7 | 120.0° | 120.0° |
| C7 | C8 | H8 | 119.5° | 120.0° |
| C8 | C9 | N10 | 116.6° | 120.1° |
| C8 | C9 | C46 | 119.2° | 119.9° |
| C9 | C8 | H8 | 119.5° | 120.1° |
| N10 | C9 | C46 | 124.2° | 120.1° |
| C9 | N10 | C11 | 130.0° | 120.0° |
| C9 | N10 | H10 | 115.0° | 120.0° |
| C9 | C46 | H46 | 120.0° | 120.1° |
| N10 | C11 | N12 | 115.0° | 119.1° |
| N10 | C11 | N16 | 120.2° | 119.1° |
| C11 | N10 | H10 | 115.0° | 120.0° |
| N12 | C11 | N16 | 124.8° | 121.8° |
| C11 | N12 | C13 | 116.7° | 121.1° |
| C11 | N16 | C15 | 116.7° | 120.5° |
| N12 | C13 | C14 | 123.1° | 119.3° |
| N12 | C13 | H13 | 118.5° | 120.4° |
| C13 | C14 | C15 | 116.1° | 118.4° |
| C14 | C13 | H13 | 118.4° | 120.3° |
| C13 | C14 | H14 | 121.9° | 120.8° |
| C14 | C15 | N16 | 122.6° | 118.9° |
| C14 | C15 | C17 | 123.2° | 120.6° |
| C15 | C14 | H14 | 121.9° | 120.8° |
| N16 | C15 | C17 | 114.2° | 120.5° |
| C15 | C17 | S18 | 115.4° | 126.1° |
| C15 | C17 | C21 | 135.9° | 126.1° |
| S18 | C17 | C21 | 108.7° | 107.8° |
| C17 | S18 | C19 | 90.6° | 90.6° |
| C17 | C21 | N20 | 114.7° | 113.7° |
| C17 | C21 | C22 | 131.5° | 123.2° |
| S18 | C19 | N20 | 114.4° | 110.8° |
| S18 | C19 | N40 | 120.7° | 124.6° |
| N20 | C19 | N40 | 124.9° | 124.6° |
| C19 | N20 | C21 | 111.6° | 117.1° |
| C19 | N40 | C41 | 118.7° | 111.0° |
| C19 | N40 | C45 | 121.0° | 111.0° |
| N20 | C21 | C22 | 113.9° | 123.2° |
| C21 | C22 | C23 | 122.7° | 120.1° |
| C21 | C22 | C39 | 118.1° | 120.1° |
| C23 | C22 | C39 | 119.3° | 119.8° |
| C22 | C23 | C24 | 120.8° | 120.1° |
| C22 | C23 | H23 | 119.6° | 119.9° |
| C22 | C39 | C26 | 120.0° | 119.8° |
| C22 | C39 | H39 | 120.0° | 120.1° |
| C23 | C24 | C25 | 119.8° | 120.2° |
| C24 | C23 | H23 | 119.6° | 120.0° |
| C23 | C24 | H24 | 120.1° | 119.9° |
| C24 | C25 | C26 | 119.0° | 120.2° |
| C25 | C24 | H24 | 120.1° | 119.9° |
| C24 | C25 | H25 | 120.5° | 119.9° |
| C25 | C26 | N27 | 123.2° | 120.0° |
| C25 | C26 | C39 | 121.2° | 120.0° |
| C26 | C25 | H25 | 120.5° | 119.9° |
| N27 | C26 | C39 | 115.6° | 120.0° |
| C26 | N27 | S28 | 126.7° | 120.0° |
| C26 | N27 | H27 | 105.0° | 120.0° |
| C26 | C39 | H39 | 120.0° | 120.2° |
| N27 | S28 | O29 | 105.8° | 106.4° |
| N27 | S28 | O30 | 106.7° | 106.4° |
| N27 | S28 | C31 | 106.6° | 107.2° |
| S28 | N27 | H27 | 105.0° | 120.0° |
| O29 | S28 | O30 | 119.8° | 123.1° |
| O29 | S28 | C31 | 110.9° | 106.4° |
| O30 | S28 | C31 | 106.2° | 106.4° |
| S28 | C31 | C32 | 121.4° | 120.1° |
| S28 | C31 | C37 | 121.5° | 120.0° |
| C32 | C31 | C37 | 117.1° | 119.9° |
| C31 | C32 | F33 | 119.9° | 120.0° |
| C31 | C32 | C34 | 121.6° | 120.0° |
| C31 | C37 | C36 | 122.2° | 120.0° |
| C31 | C37 | F38 | 117.9° | 120.0° |
| F33 | C32 | C34 | 118.4° | 120.0° |
| C32 | C34 | C35 | 119.6° | 120.0° |
| C32 | C34 | H34 | 120.2° | 120.0° |
| C34 | C35 | C36 | 120.0° | 120.1° |
| C35 | C34 | H34 | 120.2° | 120.0° |
| C34 | C35 | H35 | 120.0° | 120.0° |
| C35 | C36 | C37 | 119.4° | 120.0° |
| C36 | C35 | H35 | 120.0° | 119.9° |
| C35 | C36 | H36 | 120.3° | 120.0° |
| C36 | C37 | F38 | 119.9° | 120.0° |
| C37 | C36 | H36 | 120.3° | 120.0° |
| C41 | N40 | C45 | 117.1° | 110.8° |
| N40 | C41 | C42 | 112.0° | 109.3° |
| N40 | C41 | H411 | 108.8° | 109.5° |
| N40 | C41 | H412 | 108.8° | 109.6° |
| N40 | C45 | C44 | 113.8° | 109.2° |
| N40 | C45 | H451 | 108.4° | 109.5° |
| N40 | C45 | H452 | 108.4° | 109.5° |
| C41 | C42 | O43 | 108.4° | 109.2° |
| C42 | C41 | H411 | 108.8° | 109.5° |
| C42 | C41 | H412 | 108.8° | 109.5° |
| C41 | C42 | H421 | 109.7° | 109.5° |
| C41 | C42 | H422 | 109.7° | 109.5° |
| C42 | O43 | C44 | 109.6° | 113.7° |
| O43 | C42 | H421 | 109.7° | 109.5° |
| O43 | C42 | H422 | 109.8° | 109.5° |
| O43 | C44 | C45 | 112.2° | 109.3° |
| O43 | C44 | H441 | 108.8° | 109.5° |
| O43 | C44 | H442 | 108.8° | 109.5° |
| C44 | C45 | H451 | 108.4° | 109.5° |
| C44 | C45 | H452 | 108.4° | 109.5° |
| C45 | C44 | H441 | 108.8° | 109.5° |
| C45 | C44 | H442 | 108.8° | 109.5° |
| H11C | C1 | H12C | 109.4° | 109.5° |
| H11C | C1 | H13C | 109.5° | 109.5° |
| H12C | C1 | H13C | 109.5° | 109.4° |
| H411 | C41 | H412 | 109.5° | 109.5° |
| H451 | C45 | H452 | 109.4° | 109.5° |
| H421 | C42 | H422 | 109.5° | 109.6° |
| H441 | C44 | H442 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | S2 | O3 | O4 | 125.4° | 131.5° |
| C1 | S2 | O3 | C5 | 113.4° | 111.7° |
| C1 | S2 | O4 | C5 | 112.0° | 111.8° |
| C1 | S2 | C5 | C6 | 25.7° | 90.0° |
| C1 | S2 | C5 | C46 | 154.4° | 90.3° |
| S2 | C1 | H11C | H12C | 120.0° | 120.0° |
| S2 | C1 | H11C | H13C | 120.0° | 120.0° |
| S2 | C1 | H12C | H13C | 120.0° | 120.0° |
| O3 | S2 | O4 | C5 | 121.9° | 116.7° |
| O3 | S2 | C5 | C6 | 92.2° | 26.1° |
| O3 | S2 | C5 | C46 | 87.7° | 153.7° |
| O3 | S2 | C1 | H11C | 180.0° | 51.6° |
| O3 | S2 | C1 | H12C | 60.0° | 171.6° |
| O3 | S2 | C1 | H13C | 60.0° | 68.4° |
| O4 | S2 | C5 | C6 | 141.5° | 153.9° |
| O4 | S2 | C5 | C46 | 38.6° | 25.8° |
| O4 | S2 | C1 | H11C | 50.9° | 171.6° |
| O4 | S2 | C1 | H12C | 170.9° | 51.6° |
| O4 | S2 | C1 | H13C | 69.1° | 68.3° |
| S2 | C5 | C6 | C46 | 180.0° | 179.8° |
| S2 | C5 | C6 | C7 | 180.0° | 180.0° |
| S2 | C5 | C46 | C9 | 180.0° | 179.7° |
| C5 | S2 | C1 | H11C | 63.5° | 60.0° |
| C5 | S2 | C1 | H12C | 56.5° | 60.0° |
| C5 | S2 | C1 | H13C | 176.5° | 180.0° |
| S2 | C5 | C6 | H6 | 0.1° | 0.0° |
| S2 | C5 | C46 | H46 | 0.0° | 0.0° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.1° | 0.1° |
| C6 | C5 | C46 | C9 | 0.1° | 0.5° |
| C6 | C5 | C46 | H46 | 179.9° | 179.8° |
| C5 | C6 | C7 | H7 | 179.9° | 180.0° |
| C46 | C5 | C6 | C7 | 0.0° | 0.2° |
| C5 | C46 | C9 | C8 | 0.1° | 0.5° |
| C5 | C46 | C9 | N10 | 179.8° | 179.7° |
| C5 | C46 | C9 | H46 | 180.0° | 179.7° |
| C46 | C5 | C6 | H6 | 180.0° | 179.7° |
| C6 | C7 | C8 | H7 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.0° | 0.0° |
| C6 | C7 | C8 | H8 | 180.0° | 179.9° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | N10 | 179.9° | 180.0° |
| C7 | C8 | C9 | C46 | 0.1° | 0.2° |
| C8 | C7 | C6 | H6 | 179.9° | 180.0° |
| C8 | C9 | N10 | C46 | 179.9° | 179.7° |
| C8 | C9 | N10 | C11 | 179.0° | 146.6° |
| C8 | C9 | C46 | H46 | 179.9° | 179.8° |
| C9 | C8 | C7 | H7 | 180.0° | 180.0° |
| C8 | C9 | N10 | H10 | 1.0° | 33.4° |
| C9 | N10 | C11 | H10 | 180.0° | 180.0° |
| C9 | N10 | C11 | N12 | 175.3° | 5.6° |
| C9 | N10 | C11 | N16 | 4.8° | 174.7° |
| N10 | C9 | C46 | H46 | 0.2° | 0.0° |
| N10 | C9 | C8 | H8 | 0.1° | 0.1° |
| C46 | C9 | N10 | C11 | 1.0° | 33.6° |
| C46 | C9 | C8 | H8 | 180.0° | 179.8° |
| C46 | C9 | N10 | H10 | 179.0° | 146.4° |
| N10 | C11 | N12 | N16 | 179.9° | 179.6° |
| N10 | C11 | N12 | C13 | 179.9° | 180.0° |
| N10 | C11 | N16 | C15 | 180.0° | 179.7° |
| C11 | N12 | C13 | C14 | 0.3° | 0.0° |
| N12 | C11 | N16 | C15 | 0.1° | 0.6° |
| N12 | C11 | N10 | H10 | 4.7° | 174.4° |
| C11 | N12 | C13 | H13 | 179.7° | 180.0° |
| N16 | C11 | N12 | C13 | 0.0° | 0.3° |
| C11 | N16 | C15 | C14 | 0.2° | 0.6° |
| C11 | N16 | C15 | C17 | 178.9° | 179.7° |
| N16 | C11 | N10 | H10 | 175.2° | 5.3° |
| N12 | C13 | C14 | H13 | 180.0° | 180.0° |
| N12 | C13 | C14 | C15 | 0.5° | 0.0° |
| N12 | C13 | C14 | H14 | 179.5° | 180.0° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C13 | C14 | C15 | N16 | 0.5° | 0.3° |
| C13 | C14 | C15 | C17 | 179.0° | 180.0° |
| C14 | C15 | N16 | C17 | 178.7° | 179.6° |
| C14 | C15 | C17 | S18 | 164.8° | 6.7° |
| C14 | C15 | C17 | C21 | 13.5° | 173.5° |
| C15 | C14 | C13 | H13 | 179.5° | 179.9° |
| N16 | C15 | C17 | S18 | 13.9° | 172.9° |
| N16 | C15 | C17 | C21 | 167.8° | 6.9° |
| N16 | C15 | C14 | H14 | 179.5° | 179.7° |
| C15 | C17 | S18 | C21 | 178.8° | 179.8° |
| C15 | C17 | S18 | C19 | 178.4° | 180.0° |
| C15 | C17 | C21 | N20 | 178.2° | 179.9° |
| C15 | C17 | C21 | C22 | 1.8° | 0.0° |
| C17 | C15 | C14 | H14 | 1.0° | 0.1° |
| C17 | S18 | C19 | N20 | 0.6° | 0.0° |
| C17 | S18 | C19 | N40 | 179.7° | 180.0° |
| S18 | C17 | C21 | N20 | 0.1° | 0.4° |
| S18 | C17 | C21 | C22 | 179.9° | 179.8° |
| C21 | C17 | S18 | C19 | 0.4° | 0.2° |
| C17 | C21 | N20 | C19 | 0.3° | 0.4° |
| C17 | C21 | N20 | C22 | 180.0° | 179.9° |
| C17 | C21 | C22 | C23 | 49.8° | 46.6° |
| C17 | C21 | C22 | C39 | 131.0° | 133.6° |
| S18 | C19 | N20 | N40 | 179.7° | 180.0° |
| S18 | C19 | N20 | C21 | 0.6° | 0.2° |
| S18 | C19 | N40 | C41 | 156.3° | 0.0° |
| S18 | C19 | N40 | C45 | 3.0° | 123.6° |
| C19 | N20 | C21 | C22 | 179.7° | 179.7° |
| N20 | C19 | N40 | C41 | 24.0° | 179.9° |
| N20 | C19 | N40 | C45 | 176.7° | 56.4° |
| N40 | C19 | N20 | C21 | 179.7° | 179.8° |
| C19 | N40 | C41 | C45 | 160.1° | 123.8° |
| C19 | N40 | C41 | C42 | 121.8° | 177.6° |
| C19 | N40 | C45 | C44 | 128.1° | 177.6° |
| C19 | N40 | C41 | H411 | 1.5° | 62.5° |
| C19 | N40 | C41 | H412 | 117.8° | 57.7° |
| C19 | N40 | C45 | H451 | 111.2° | 57.7° |
| C19 | N40 | C45 | H452 | 7.5° | 62.5° |
| N20 | C21 | C22 | C23 | 130.2° | 133.2° |
| N20 | C21 | C22 | C39 | 49.0° | 46.5° |
| C21 | C22 | C23 | C39 | 179.1° | 179.7° |
| C21 | C22 | C23 | C24 | 179.3° | 180.0° |
| C21 | C22 | C39 | C26 | 179.5° | 179.7° |
| C21 | C22 | C23 | H23 | 0.7° | 0.0° |
| C21 | C22 | C39 | H39 | 0.5° | 0.1° |
| C22 | C23 | C24 | H23 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 0.0° | 0.0° |
| C23 | C22 | C39 | C26 | 0.3° | 0.5° |
| C23 | C22 | C39 | H39 | 179.6° | 179.7° |
| C22 | C23 | C24 | H24 | 180.0° | 180.0° |
| C39 | C22 | C23 | C24 | 0.2° | 0.3° |
| C22 | C39 | C26 | C25 | 0.3° | 0.5° |
| C22 | C39 | C26 | N27 | 179.8° | 179.7° |
| C22 | C39 | C26 | H39 | 180.0° | 179.8° |
| C39 | C22 | C23 | H23 | 179.8° | 179.7° |
| C23 | C24 | C25 | H24 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 0.0° | 0.0° |
| C23 | C24 | C25 | H25 | 180.0° | 180.0° |
| C24 | C25 | C26 | H25 | 180.0° | 179.9° |
| C24 | C25 | C26 | N27 | 180.0° | 180.0° |
| C24 | C25 | C26 | C39 | 0.1° | 0.3° |
| C25 | C24 | C23 | H23 | 180.0° | 180.0° |
| C25 | C26 | N27 | C39 | 179.9° | 179.8° |
| C25 | C26 | N27 | S28 | 19.5° | 45.0° |
| C25 | C26 | C39 | H39 | 179.7° | 179.7° |
| C26 | C25 | C24 | H24 | 179.9° | 180.0° |
| C25 | C26 | N27 | H27 | 141.8° | 135.0° |
| C26 | N27 | S28 | H27 | 122.3° | 180.0° |
| C26 | N27 | S28 | O29 | 38.5° | 178.5° |
| C26 | N27 | S28 | O30 | 167.1° | 48.6° |
| C26 | N27 | S28 | C31 | 79.6° | 65.0° |
| N27 | C26 | C39 | H39 | 0.2° | 0.1° |
| N27 | C26 | C25 | H25 | 0.0° | 0.0° |
| C39 | C26 | N27 | S28 | 160.4° | 134.8° |
| C39 | C26 | C25 | H25 | 179.9° | 179.8° |
| C39 | C26 | N27 | H27 | 38.1° | 45.3° |
| N27 | S28 | O29 | O30 | 120.4° | 122.9° |
| N27 | S28 | O29 | C31 | 115.3° | 114.1° |
| N27 | S28 | O30 | C31 | 113.5° | 114.1° |
| N27 | S28 | C31 | C32 | 125.6° | 90.0° |
| N27 | S28 | C31 | C37 | 54.5° | 90.3° |
| O29 | S28 | O30 | C31 | 126.5° | 123.0° |
| O29 | S28 | C31 | C32 | 10.8° | 23.5° |
| O29 | S28 | C31 | C37 | 169.3° | 156.2° |
| O29 | S28 | N27 | H27 | 83.8° | 1.5° |
| O30 | S28 | C31 | C32 | 120.9° | 156.4° |
| O30 | S28 | C31 | C37 | 59.0° | 23.2° |
| O30 | S28 | N27 | H27 | 44.8° | 131.4° |
| S28 | C31 | C32 | C37 | 179.9° | 179.7° |
| S28 | C31 | C32 | F33 | 0.0° | 0.0° |
| S28 | C31 | C32 | C34 | 179.9° | 180.0° |
| S28 | C31 | C37 | C36 | 179.9° | 179.7° |
| S28 | C31 | C37 | F38 | 0.0° | 0.0° |
| C31 | S28 | N27 | H27 | 158.1° | 115.0° |
| C31 | C32 | F33 | C34 | 179.8° | 180.0° |
| C31 | C32 | C34 | C35 | 0.1° | 0.0° |
| C32 | C31 | C37 | C36 | 0.0° | 0.6° |
| C32 | C31 | C37 | F38 | 179.9° | 179.7° |
| C31 | C32 | C34 | H34 | 179.9° | 180.0° |
| C37 | C31 | C32 | F33 | 179.9° | 179.7° |
| C37 | C31 | C32 | C34 | 0.0° | 0.3° |
| C31 | C37 | C36 | C35 | 0.1° | 0.6° |
| C31 | C37 | C36 | F38 | 179.9° | 179.7° |
| C31 | C37 | C36 | H36 | 180.0° | 179.7° |
| F33 | C32 | C34 | C35 | 179.9° | 180.0° |
| F33 | C32 | C34 | H34 | 0.1° | 0.0° |
| C32 | C34 | C35 | H34 | 180.0° | 179.9° |
| C32 | C34 | C35 | C36 | 0.2° | 0.0° |
| C32 | C34 | C35 | H35 | 179.8° | 180.0° |
| C34 | C35 | C36 | H35 | 180.0° | 179.9° |
| C34 | C35 | C36 | C37 | 0.1° | 0.2° |
| C34 | C35 | C36 | H36 | 179.9° | 180.0° |
| C35 | C36 | C37 | H36 | 180.0° | 179.8° |
| C35 | C36 | C37 | F38 | 180.0° | 179.7° |
| C36 | C35 | C34 | H34 | 179.8° | 180.0° |
| C37 | C36 | C35 | H35 | 179.9° | 179.7° |
| F38 | C37 | C36 | H36 | 0.0° | 0.0° |
| N40 | C41 | C42 | H411 | 120.4° | 119.9° |
| N40 | C41 | C42 | H412 | 120.4° | 120.0° |
| N40 | C41 | C42 | O43 | 55.5° | 56.8° |
| C41 | N40 | C45 | C44 | 31.5° | 58.6° |
| N40 | C41 | H411 | H412 | 118.8° | 120.2° |
| C41 | N40 | C45 | H451 | 89.2° | 178.6° |
| C41 | N40 | C45 | H452 | 152.1° | 61.3° |
| N40 | C41 | C42 | H421 | 64.3° | 176.7° |
| N40 | C41 | C42 | H422 | 175.3° | 63.1° |
| C45 | N40 | C41 | C42 | 38.3° | 58.6° |
| N40 | C45 | C44 | O43 | 42.4° | 56.8° |
| N40 | C45 | C44 | H451 | 120.7° | 120.0° |
| N40 | C45 | C44 | H452 | 120.7° | 119.9° |
| C45 | N40 | C41 | H411 | 158.6° | 61.3° |
| C45 | N40 | C41 | H412 | 82.1° | 178.6° |
| N40 | C45 | H451 | H452 | 118.0° | 120.1° |
| N40 | C45 | C44 | H441 | 78.1° | 176.8° |
| N40 | C45 | C44 | H442 | 162.7° | 63.1° |
| C41 | C42 | O43 | H421 | 119.8° | 119.9° |
| C41 | C42 | O43 | H422 | 119.8° | 119.9° |
| C41 | C42 | O43 | C44 | 68.3° | 58.7° |
| C42 | C41 | H411 | H412 | 118.9° | 120.1° |
| C41 | C42 | H421 | H422 | 120.5° | 120.1° |
| C42 | O43 | C44 | C45 | 62.0° | 58.7° |
| O43 | C42 | C41 | H411 | 175.8° | 63.1° |
| O43 | C42 | C41 | H412 | 64.9° | 176.8° |
| O43 | C42 | H421 | H422 | 120.5° | 120.1° |
| C42 | O43 | C44 | H441 | 58.4° | 178.6° |
| C42 | O43 | C44 | H442 | 177.6° | 61.2° |
| O43 | C44 | C45 | H441 | 120.4° | 119.9° |
| O43 | C44 | C45 | H442 | 120.4° | 120.0° |
| O43 | C44 | C45 | H451 | 78.3° | 176.8° |
| O43 | C44 | C45 | H452 | 163.0° | 63.0° |
| C44 | O43 | C42 | H421 | 51.5° | 178.6° |
| C44 | O43 | C42 | H422 | 171.9° | 61.2° |
| O43 | C44 | H441 | H442 | 118.7° | 120.2° |
| C44 | C45 | H451 | H452 | 118.0° | 120.1° |
| C45 | C44 | H441 | H442 | 118.7° | 120.1° |
| H11C | C1 | H12C | H13C | 120.0° | 120.0° |
| H6 | C6 | C7 | H7 | 0.1° | 0.0° |
| H7 | C7 | C8 | H8 | 0.0° | 0.0° |
| H13 | C13 | C14 | H14 | 0.5° | 0.0° |
| H23 | C23 | C24 | H24 | 0.0° | 0.0° |
| H24 | C24 | C25 | H25 | 0.1° | 0.0° |
| H34 | C34 | C35 | H35 | 0.1° | 0.1° |
| H35 | C35 | C36 | H36 | 0.1° | 0.1° |
| H411 | C41 | C42 | H421 | 56.0° | 56.9° |
| H411 | C41 | C42 | H422 | 64.3° | 177.0° |
| H412 | C41 | C42 | H421 | 175.3° | 63.3° |
| H412 | C41 | C42 | H422 | 55.0° | 56.9° |
| H451 | C45 | C44 | H441 | 161.2° | 63.3° |
| H451 | C45 | C44 | H442 | 42.1° | 56.9° |
| H452 | C45 | C44 | H441 | 42.6° | 56.9° |
| H452 | C45 | C44 | H442 | 76.6° | 177.0° |
