CQE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F18 | C13 | sing | 1.35Å | 1.34Å | |
| C13 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | F19 | sing | 1.35Å | 1.29Å | |
| C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | S9 | sing | 1.76Å | 1.81Å | |
| S9 | O10 | doub | 1.42Å | 1.51Å | |
| S9 | O11 | doub | 1.42Å | 1.51Å | |
| S9 | N8 | sing | 1.66Å | 1.56Å | |
| N8 | C5 | sing | 1.40Å | 1.35Å | |
| C5 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
| C6 | F7 | sing | 1.35Å | 1.30Å | |
| C6 | C1 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.41Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.40Å | 1.40Å | Aromatic |
| C1 | C20 | sing | 1.48Å | 1.36Å | |
| C20 | N21 | sing | 1.32Å | 1.36Å | Aromatic |
| C20 | C24 | doub | 1.37Å | 1.36Å | Aromatic |
| N21 | C22 | doub | 1.29Å | 1.34Å | Aromatic |
| C22 | C25 | sing | 1.51Å | 1.57Å | |
| C22 | S23 | sing | 1.71Å | 1.67Å | Aromatic |
| C25 | C30 | sing | 1.53Å | 1.54Å | |
| C25 | C26 | sing | 1.53Å | 1.52Å | |
| C30 | C29 | sing | 1.53Å | 1.55Å | |
| C29 | N28 | sing | 1.47Å | 1.49Å | |
| C26 | C27 | sing | 1.53Å | 1.54Å | |
| C27 | N28 | sing | 1.47Å | 1.49Å | |
| N28 | C37 | sing | 1.47Å | 1.50Å | |
| C37 | C38 | sing | 1.53Å | 1.53Å | |
| C37 | C39 | sing | 1.53Å | 1.54Å | |
| C38 | C39 | sing | 1.53Å | 1.52Å | |
| S23 | C24 | sing | 1.76Å | 1.78Å | Aromatic |
| C24 | C31 | sing | 1.48Å | 1.34Å | |
| C31 | C36 | doub | 1.40Å | 1.41Å | Aromatic |
| C31 | C32 | sing | 1.40Å | 1.40Å | Aromatic |
| C36 | C35 | sing | 1.39Å | 1.41Å | Aromatic |
| C32 | C33 | doub | 1.38Å | 1.39Å | Aromatic |
| C33 | N34 | sing | 1.32Å | 1.40Å | Aromatic |
| N34 | C35 | doub | 1.32Å | 1.36Å | Aromatic |
| C35 | N40 | sing | 1.39Å | 1.37Å | |
| N40 | C41 | sing | 1.35Å | 1.37Å | |
| C41 | O42 | doub | 1.21Å | 1.22Å | |
| C41 | C43 | sing | 1.51Å | 1.55Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| N8 | H8 | sing | 0.97Å | 1.00Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C30 | H301 | sing | 1.09Å | 1.10Å | |
| C30 | H302 | sing | 1.09Å | 1.10Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C26 | H262 | sing | 1.09Å | 1.10Å | |
| C29 | H291 | sing | 1.09Å | 1.10Å | |
| C29 | H292 | sing | 1.09Å | 1.10Å | |
| C27 | H271 | sing | 1.09Å | 1.10Å | |
| C27 | H272 | sing | 1.09Å | 1.10Å | |
| C37 | H37 | sing | 1.09Å | 1.10Å | |
| C38 | H381 | sing | 1.09Å | 1.10Å | |
| C38 | H382 | sing | 1.09Å | 1.10Å | |
| C39 | H391 | sing | 1.09Å | 1.10Å | |
| C39 | H392 | sing | 1.09Å | 1.10Å | |
| C36 | H36 | sing | 1.08Å | 1.08Å | |
| C32 | H32 | sing | 1.08Å | 1.08Å | |
| C33 | H33 | sing | 1.08Å | 1.08Å | |
| N40 | H40 | sing | 0.97Å | 1.00Å | |
| C43 | H431 | sing | 1.09Å | 1.10Å | |
| C43 | H432 | sing | 1.09Å | 1.10Å | |
| C43 | H433 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F18 | C13 | C14 | 120.3° | 119.9° |
| F18 | C13 | C12 | 119.5° | 120.0° |
| C14 | C13 | C12 | 120.2° | 120.0° |
| C13 | C14 | C15 | 120.2° | 120.0° |
| C13 | C14 | H14 | 119.9° | 120.0° |
| C13 | C12 | C17 | 119.8° | 120.0° |
| C13 | C12 | S9 | 121.3° | 120.0° |
| C14 | C15 | C16 | 118.7° | 120.0° |
| C15 | C14 | H14 | 119.9° | 120.0° |
| C14 | C15 | H15 | 120.6° | 119.9° |
| C15 | C16 | F19 | 120.9° | 120.0° |
| C15 | C16 | C17 | 121.1° | 120.0° |
| C16 | C15 | H15 | 120.6° | 120.0° |
| F19 | C16 | C17 | 118.0° | 120.0° |
| C16 | C17 | C12 | 119.9° | 120.0° |
| C16 | C17 | H17 | 120.0° | 120.0° |
| C17 | C12 | S9 | 118.9° | 120.0° |
| C12 | C17 | H17 | 120.0° | 120.0° |
| C12 | S9 | O10 | 105.8° | 106.4° |
| C12 | S9 | O11 | 107.8° | 106.4° |
| C12 | S9 | N8 | 110.7° | 107.2° |
| O10 | S9 | O11 | 112.6° | 123.2° |
| O10 | S9 | N8 | 113.2° | 106.4° |
| O11 | S9 | N8 | 106.6° | 106.4° |
| S9 | N8 | C5 | 122.3° | 120.0° |
| S9 | N8 | H8 | 106.2° | 120.0° |
| N8 | C5 | C6 | 113.3° | 120.0° |
| N8 | C5 | C4 | 127.4° | 120.0° |
| C5 | N8 | H8 | 106.2° | 120.0° |
| C6 | C5 | C4 | 119.2° | 120.0° |
| C5 | C6 | F7 | 115.0° | 120.1° |
| C5 | C6 | C1 | 123.2° | 119.8° |
| C5 | C4 | C3 | 118.9° | 120.2° |
| C5 | C4 | H4 | 120.5° | 119.9° |
| F7 | C6 | C1 | 121.7° | 120.2° |
| C6 | C1 | C2 | 117.1° | 119.8° |
| C6 | C1 | C20 | 121.5° | 120.1° |
| C4 | C3 | C2 | 121.2° | 120.3° |
| C3 | C4 | H4 | 120.5° | 119.9° |
| C4 | C3 | H3 | 119.4° | 119.9° |
| C3 | C2 | C1 | 120.2° | 120.0° |
| C2 | C3 | H3 | 119.4° | 119.8° |
| C3 | C2 | H2 | 119.9° | 120.0° |
| C2 | C1 | C20 | 120.9° | 120.1° |
| C1 | C2 | H2 | 119.9° | 120.0° |
| C1 | C20 | N21 | 115.0° | 123.2° |
| C1 | C20 | C24 | 132.6° | 123.2° |
| N21 | C20 | C24 | 112.1° | 113.6° |
| C20 | N21 | C22 | 118.5° | 117.3° |
| C20 | C24 | S23 | 107.4° | 107.6° |
| C20 | C24 | C31 | 132.0° | 126.2° |
| N21 | C22 | C25 | 124.1° | 124.5° |
| N21 | C22 | S23 | 108.5° | 110.9° |
| C25 | C22 | S23 | 127.5° | 124.6° |
| C22 | C25 | C30 | 113.3° | 109.5° |
| C22 | C25 | C26 | 110.6° | 109.5° |
| C22 | C25 | H25 | 107.8° | 109.5° |
| C22 | S23 | C24 | 93.4° | 90.5° |
| C30 | C25 | C26 | 108.4° | 109.2° |
| C25 | C30 | C29 | 109.6° | 109.2° |
| C30 | C25 | H25 | 108.2° | 109.5° |
| C25 | C30 | H301 | 109.4° | 109.5° |
| C25 | C30 | H302 | 109.4° | 109.4° |
| C25 | C26 | C27 | 109.5° | 109.3° |
| C26 | C25 | H25 | 108.4° | 109.6° |
| C25 | C26 | H261 | 109.5° | 109.5° |
| C25 | C26 | H262 | 109.5° | 109.5° |
| C30 | C29 | N28 | 113.7° | 109.5° |
| C29 | C30 | H301 | 109.4° | 109.5° |
| C29 | C30 | H302 | 109.5° | 109.6° |
| C30 | C29 | H291 | 108.4° | 109.5° |
| C30 | C29 | H292 | 108.4° | 109.4° |
| C29 | N28 | C27 | 113.1° | 111.2° |
| C29 | N28 | C37 | 114.7° | 111.0° |
| N28 | C29 | H291 | 108.4° | 109.5° |
| N28 | C29 | H292 | 108.4° | 109.4° |
| C26 | C27 | N28 | 113.8° | 109.6° |
| C27 | C26 | H261 | 109.5° | 109.5° |
| C27 | C26 | H262 | 109.5° | 109.6° |
| C26 | C27 | H271 | 108.4° | 109.5° |
| C26 | C27 | H272 | 108.4° | 109.4° |
| C27 | N28 | C37 | 111.4° | 111.0° |
| N28 | C27 | H271 | 108.4° | 109.5° |
| N28 | C27 | H272 | 108.4° | 109.5° |
| N28 | C37 | C38 | 115.7° | 117.5° |
| N28 | C37 | C39 | 119.8° | 117.5° |
| N28 | C37 | H37 | 116.9° | 115.5° |
| C38 | C37 | C39 | 59.4° | 60.0° |
| C37 | C38 | C39 | 60.5° | 60.0° |
| C38 | C37 | H37 | 116.3° | 117.5° |
| C37 | C38 | H381 | 119.9° | 117.5° |
| C37 | C38 | H382 | 119.9° | 117.5° |
| C37 | C39 | C38 | 60.1° | 60.0° |
| C39 | C37 | H37 | 116.2° | 117.5° |
| C37 | C39 | H391 | 120.0° | 117.5° |
| C37 | C39 | H392 | 120.0° | 117.5° |
| C39 | C38 | H381 | 119.9° | 117.5° |
| C39 | C38 | H382 | 119.9° | 117.5° |
| C38 | C39 | H391 | 120.0° | 117.5° |
| C38 | C39 | H392 | 120.0° | 117.5° |
| S23 | C24 | C31 | 120.3° | 126.2° |
| C24 | C31 | C36 | 118.8° | 120.9° |
| C24 | C31 | C32 | 121.6° | 120.9° |
| C36 | C31 | C32 | 119.4° | 118.2° |
| C31 | C36 | C35 | 121.5° | 118.9° |
| C31 | C36 | H36 | 119.2° | 120.5° |
| C31 | C32 | C33 | 118.7° | 119.1° |
| C31 | C32 | H32 | 120.6° | 120.4° |
| C36 | C35 | N34 | 117.5° | 120.7° |
| C36 | C35 | N40 | 125.3° | 119.6° |
| C35 | C36 | H36 | 119.2° | 120.5° |
| C32 | C33 | N34 | 120.8° | 121.1° |
| C33 | C32 | H32 | 120.6° | 120.5° |
| C32 | C33 | H33 | 119.6° | 119.5° |
| C33 | N34 | C35 | 122.0° | 122.0° |
| N34 | C33 | H33 | 119.6° | 119.4° |
| N34 | C35 | N40 | 117.1° | 119.6° |
| C35 | N40 | C41 | 124.4° | 120.0° |
| C35 | N40 | H40 | 117.8° | 120.0° |
| N40 | C41 | O42 | 124.7° | 120.0° |
| N40 | C41 | C43 | 116.4° | 120.0° |
| C41 | N40 | H40 | 117.8° | 120.0° |
| O42 | C41 | C43 | 118.9° | 120.0° |
| C41 | C43 | H431 | 109.5° | 109.5° |
| C41 | C43 | H432 | 109.5° | 109.5° |
| C41 | C43 | H433 | 109.5° | 109.4° |
| H301 | C30 | H302 | 109.4° | 109.5° |
| H261 | C26 | H262 | 109.4° | 109.5° |
| H291 | C29 | H292 | 109.5° | 109.4° |
| H271 | C27 | H272 | 109.5° | 109.4° |
| H381 | C38 | H382 | 109.5° | 115.6° |
| H391 | C39 | H392 | 109.5° | 115.5° |
| H431 | C43 | H432 | 109.5° | 109.5° |
| H431 | C43 | H433 | 109.5° | 109.5° |
| H432 | C43 | H433 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F18 | C13 | C14 | C12 | 179.3° | 179.7° |
| F18 | C13 | C14 | C15 | 179.6° | 180.0° |
| F18 | C13 | C12 | C17 | 179.9° | 179.7° |
| F18 | C13 | C12 | S9 | 0.0° | 0.0° |
| F18 | C13 | C14 | H14 | 0.4° | 0.1° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.9° | 0.0° |
| C14 | C13 | C12 | C17 | 0.5° | 0.5° |
| C14 | C13 | C12 | S9 | 179.3° | 179.7° |
| C13 | C14 | C15 | H15 | 179.1° | 180.0° |
| C12 | C13 | C14 | C15 | 1.0° | 0.3° |
| C13 | C12 | C17 | C16 | 0.1° | 0.5° |
| C13 | C12 | C17 | S9 | 179.9° | 179.7° |
| C13 | C12 | S9 | O10 | 51.1° | 48.6° |
| C13 | C12 | S9 | O11 | 171.9° | 178.5° |
| C13 | C12 | S9 | N8 | 71.9° | 65.0° |
| C12 | C13 | C14 | H14 | 179.0° | 179.8° |
| C13 | C12 | C17 | H17 | 179.9° | 179.7° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | F19 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.3° | 0.0° |
| C15 | C16 | F19 | C17 | 179.7° | 180.0° |
| C15 | C16 | C17 | C12 | 0.2° | 0.3° |
| C16 | C15 | C14 | H14 | 179.1° | 179.9° |
| C15 | C16 | C17 | H17 | 179.8° | 180.0° |
| F19 | C16 | C17 | C12 | 179.5° | 179.7° |
| F19 | C16 | C15 | H15 | 0.0° | 0.0° |
| F19 | C16 | C17 | H17 | 0.5° | 0.0° |
| C16 | C17 | C12 | H17 | 180.0° | 179.8° |
| C16 | C17 | C12 | S9 | 179.9° | 179.7° |
| C17 | C16 | C15 | H15 | 179.7° | 180.0° |
| C17 | C12 | S9 | O10 | 129.0° | 131.2° |
| C17 | C12 | S9 | O11 | 8.3° | 1.7° |
| C17 | C12 | S9 | N8 | 108.0° | 115.3° |
| C12 | S9 | O10 | O11 | 117.5° | 123.0° |
| C12 | S9 | O10 | N8 | 121.4° | 114.1° |
| C12 | S9 | O11 | N8 | 118.9° | 114.1° |
| C12 | S9 | N8 | C5 | 75.3° | 66.0° |
| S9 | C12 | C17 | H17 | 0.0° | 0.1° |
| C12 | S9 | N8 | H8 | 46.5° | 114.1° |
| O10 | S9 | O11 | N8 | 124.8° | 123.0° |
| O10 | S9 | N8 | C5 | 166.1° | 47.5° |
| O10 | S9 | N8 | H8 | 72.1° | 132.4° |
| O11 | S9 | N8 | C5 | 41.7° | 179.5° |
| O11 | S9 | N8 | H8 | 163.5° | 0.5° |
| S9 | N8 | C5 | H8 | 121.8° | 179.9° |
| S9 | N8 | C5 | C6 | 175.1° | 116.3° |
| S9 | N8 | C5 | C4 | 7.9° | 63.4° |
| N8 | C5 | C6 | C4 | 177.3° | 179.7° |
| N8 | C5 | C6 | F7 | 1.2° | 0.0° |
| N8 | C5 | C6 | C1 | 177.7° | 180.0° |
| N8 | C5 | C4 | C3 | 178.4° | 180.0° |
| N8 | C5 | C4 | H4 | 1.6° | 0.1° |
| C5 | C6 | F7 | C1 | 178.8° | 180.0° |
| C6 | C5 | C4 | C3 | 1.6° | 0.3° |
| C5 | C6 | C1 | C2 | 2.2° | 0.1° |
| C5 | C6 | C1 | C20 | 174.4° | 180.0° |
| C6 | C5 | N8 | H8 | 63.1° | 63.8° |
| C6 | C5 | C4 | H4 | 178.5° | 179.8° |
| C4 | C5 | C6 | F7 | 178.4° | 179.7° |
| C4 | C5 | C6 | C1 | 0.4° | 0.3° |
| C5 | C4 | C3 | H4 | 180.0° | 179.9° |
| C5 | C4 | C3 | C2 | 0.0° | 0.0° |
| C4 | C5 | N8 | H8 | 113.9° | 116.5° |
| C5 | C4 | C3 | H3 | 180.0° | 180.0° |
| F7 | C6 | C1 | C2 | 179.0° | 179.9° |
| F7 | C6 | C1 | C20 | 6.9° | 0.0° |
| C6 | C1 | C2 | C3 | 3.7° | 0.2° |
| C6 | C1 | C2 | C20 | 172.2° | 180.0° |
| C6 | C1 | C20 | N21 | 48.1° | 49.5° |
| C6 | C1 | C20 | C24 | 139.2° | 130.8° |
| C6 | C1 | C2 | H2 | 176.3° | 179.9° |
| C4 | C3 | C2 | H3 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 2.7° | 0.3° |
| C4 | C3 | C2 | H2 | 177.3° | 180.0° |
| C3 | C2 | C1 | H2 | 180.0° | 179.7° |
| C3 | C2 | C1 | C20 | 175.9° | 179.8° |
| C2 | C3 | C4 | H4 | 180.0° | 179.9° |
| C2 | C1 | C20 | N21 | 123.7° | 130.5° |
| C2 | C1 | C20 | C24 | 49.0° | 49.2° |
| C1 | C2 | C3 | H3 | 177.3° | 179.7° |
| C1 | C20 | N21 | C24 | 174.2° | 179.7° |
| C1 | C20 | N21 | C22 | 177.2° | 180.0° |
| C1 | C20 | C24 | S23 | 175.8° | 179.9° |
| C1 | C20 | C24 | C31 | 10.1° | 0.0° |
| C20 | C1 | C2 | H2 | 4.1° | 0.0° |
| C20 | N21 | C22 | C25 | 178.6° | 180.0° |
| C20 | N21 | C22 | S23 | 1.4° | 0.0° |
| N21 | C20 | C24 | S23 | 3.0° | 0.3° |
| N21 | C20 | C24 | C31 | 177.0° | 179.8° |
| C24 | C20 | N21 | C22 | 3.0° | 0.2° |
| C20 | C24 | S23 | C22 | 2.0° | 0.3° |
| C20 | C24 | S23 | C31 | 174.9° | 179.9° |
| C20 | C24 | C31 | C36 | 172.7° | 135.1° |
| C20 | C24 | C31 | C32 | 11.9° | 44.6° |
| N21 | C22 | C25 | S23 | 180.0° | 180.0° |
| N21 | C22 | C25 | C30 | 169.2° | 120.0° |
| N21 | C22 | C25 | C26 | 68.9° | 120.3° |
| N21 | C22 | S23 | C24 | 0.4° | 0.2° |
| N21 | C22 | C25 | H25 | 49.5° | 0.1° |
| C22 | C25 | C30 | C26 | 123.2° | 119.9° |
| C22 | C25 | C30 | H25 | 119.4° | 120.1° |
| C22 | C25 | C26 | H25 | 118.0° | 120.2° |
| C22 | C25 | C30 | C29 | 176.6° | 177.6° |
| C22 | C25 | C26 | C27 | 174.3° | 177.5° |
| C25 | C22 | S23 | C24 | 179.6° | 179.9° |
| C22 | C25 | C30 | H301 | 56.5° | 62.5° |
| C22 | C25 | C30 | H302 | 63.4° | 57.6° |
| C22 | C25 | C26 | H261 | 65.7° | 57.6° |
| C22 | C25 | C26 | H262 | 54.3° | 62.5° |
| S23 | C22 | C25 | C30 | 10.8° | 60.0° |
| S23 | C22 | C25 | C26 | 111.2° | 59.7° |
| C22 | S23 | C24 | C31 | 176.8° | 179.8° |
| S23 | C22 | C25 | H25 | 130.5° | 179.9° |
| C30 | C25 | C26 | H25 | 117.3° | 119.9° |
| C25 | C30 | C29 | H301 | 120.0° | 119.9° |
| C25 | C30 | C29 | H302 | 120.0° | 119.9° |
| C25 | C30 | C29 | N28 | 54.1° | 59.2° |
| C30 | C25 | C26 | C27 | 60.9° | 57.6° |
| C25 | C30 | H301 | H302 | 119.9° | 120.0° |
| C30 | C25 | C26 | H261 | 59.1° | 62.3° |
| C30 | C25 | C26 | H262 | 179.1° | 177.6° |
| C25 | C30 | C29 | H291 | 66.5° | 60.9° |
| C25 | C30 | C29 | H292 | 174.7° | 179.2° |
| C26 | C25 | C30 | C29 | 60.3° | 57.6° |
| C25 | C26 | C27 | H261 | 120.0° | 119.9° |
| C25 | C26 | C27 | H262 | 120.0° | 120.0° |
| C25 | C26 | C27 | N28 | 55.7° | 59.1° |
| C26 | C25 | C30 | H301 | 179.7° | 177.6° |
| C26 | C25 | C30 | H302 | 59.8° | 62.3° |
| C25 | C26 | H261 | H262 | 120.0° | 120.1° |
| C25 | C26 | C27 | H271 | 176.3° | 179.2° |
| C25 | C26 | C27 | H272 | 64.9° | 60.9° |
| C30 | C29 | N28 | H291 | 120.6° | 120.1° |
| C30 | C29 | N28 | H292 | 120.6° | 120.0° |
| C30 | C29 | N28 | C27 | 47.8° | 61.8° |
| C30 | C29 | N28 | C37 | 81.4° | 62.3° |
| C29 | C30 | C25 | H25 | 57.1° | 62.3° |
| C29 | C30 | H301 | H302 | 119.9° | 120.2° |
| C30 | C29 | H291 | H292 | 118.1° | 120.0° |
| C29 | N28 | C27 | C26 | 48.6° | 61.7° |
| C29 | N28 | C27 | C37 | 130.9° | 124.1° |
| C29 | N28 | C37 | C38 | 126.2° | 180.0° |
| C29 | N28 | C37 | C39 | 58.3° | 111.4° |
| N28 | C29 | C30 | H301 | 174.2° | 179.1° |
| N28 | C29 | C30 | H302 | 65.9° | 60.7° |
| N28 | C29 | H291 | H292 | 118.1° | 119.9° |
| C29 | N28 | C27 | H271 | 169.2° | 178.2° |
| C29 | N28 | C27 | H272 | 72.0° | 58.3° |
| C29 | N28 | C37 | H37 | 91.1° | 34.3° |
| C26 | C27 | N28 | H271 | 120.6° | 120.1° |
| C26 | C27 | N28 | H272 | 120.6° | 120.0° |
| C26 | C27 | N28 | C37 | 82.4° | 62.4° |
| C27 | C26 | C25 | H25 | 56.4° | 62.3° |
| C27 | C26 | H261 | H262 | 120.0° | 120.2° |
| C26 | C27 | H271 | H272 | 118.1° | 119.9° |
| C27 | N28 | C37 | C38 | 103.7° | 55.8° |
| C27 | N28 | C37 | C39 | 171.6° | 124.4° |
| N28 | C27 | C26 | H261 | 64.3° | 60.7° |
| N28 | C27 | C26 | H262 | 175.7° | 179.1° |
| C27 | N28 | C29 | H291 | 72.8° | 58.3° |
| C27 | N28 | C29 | H292 | 168.5° | 178.2° |
| N28 | C27 | H271 | H272 | 118.0° | 120.0° |
| C27 | N28 | C37 | H37 | 39.0° | 89.9° |
| N28 | C37 | C38 | C39 | 110.8° | 107.5° |
| N28 | C37 | C38 | H37 | 143.0° | 145.0° |
| N28 | C37 | C39 | H37 | 149.6° | 145.0° |
| C37 | N28 | C29 | H291 | 157.9° | 177.6° |
| C37 | N28 | C29 | H292 | 39.2° | 57.7° |
| C37 | N28 | C27 | H271 | 38.3° | 57.7° |
| C37 | N28 | C27 | H272 | 157.0° | 177.6° |
| N28 | C37 | C38 | H381 | 139.6° | 145.0° |
| N28 | C37 | C38 | H382 | 1.2° | 0.1° |
| N28 | C37 | C39 | H391 | 5.5° | 0.0° |
| N28 | C37 | C39 | H392 | 146.5° | 145.0° |
| C38 | C37 | C39 | H37 | 106.4° | 107.5° |
| C37 | C38 | C39 | H381 | 109.6° | 107.5° |
| C37 | C38 | C39 | H382 | 109.6° | 107.5° |
| C37 | C38 | H381 | H382 | 144.5° | 145.8° |
| C38 | C37 | C39 | H391 | 109.5° | 107.5° |
| C38 | C37 | C39 | H392 | 109.5° | 107.5° |
| C37 | C39 | H391 | H392 | 144.7° | 145.7° |
| C39 | C38 | H381 | H382 | 144.4° | 145.6° |
| C38 | C39 | H391 | H392 | 144.7° | 145.7° |
| S23 | C24 | C31 | C36 | 13.9° | 45.0° |
| S23 | C24 | C31 | C32 | 161.5° | 135.3° |
| C24 | C31 | C36 | C32 | 175.5° | 179.7° |
| C24 | C31 | C36 | C35 | 178.2° | 180.0° |
| C24 | C31 | C32 | C33 | 178.2° | 180.0° |
| C24 | C31 | C36 | H36 | 1.9° | 0.1° |
| C24 | C31 | C32 | H32 | 1.8° | 0.0° |
| C31 | C36 | C35 | H36 | 180.0° | 179.9° |
| C36 | C31 | C32 | C33 | 2.8° | 0.3° |
| C31 | C36 | C35 | N34 | 1.8° | 0.0° |
| C31 | C36 | C35 | N40 | 179.1° | 179.9° |
| C36 | C31 | C32 | H32 | 177.2° | 179.7° |
| C32 | C31 | C36 | C35 | 2.6° | 0.3° |
| C31 | C32 | C33 | H32 | 180.0° | 180.0° |
| C31 | C32 | C33 | N34 | 2.2° | 0.1° |
| C32 | C31 | C36 | H36 | 177.4° | 179.8° |
| C31 | C32 | C33 | H33 | 177.8° | 180.0° |
| C36 | C35 | N34 | C33 | 1.2° | 0.2° |
| C36 | C35 | N34 | N40 | 177.5° | 180.0° |
| C36 | C35 | N40 | C41 | 7.8° | 174.5° |
| C36 | C35 | N40 | H40 | 172.2° | 5.5° |
| C32 | C33 | N34 | H33 | 180.0° | 179.9° |
| C32 | C33 | N34 | C35 | 1.5° | 0.2° |
| C33 | N34 | C35 | N40 | 178.8° | 179.8° |
| N34 | C33 | C32 | H32 | 177.8° | 180.0° |
| N34 | C35 | N40 | C41 | 169.5° | 5.4° |
| N34 | C35 | C36 | H36 | 178.2° | 179.9° |
| C35 | N34 | C33 | H33 | 178.5° | 179.7° |
| N34 | C35 | N40 | H40 | 10.5° | 174.5° |
| C35 | N40 | C41 | H40 | 180.0° | 180.0° |
| C35 | N40 | C41 | O42 | 7.7° | 4.4° |
| C35 | N40 | C41 | C43 | 174.9° | 175.5° |
| N40 | C35 | C36 | H36 | 0.9° | 0.0° |
| N40 | C41 | O42 | C43 | 177.3° | 179.9° |
| N40 | C41 | C43 | H431 | 177.5° | 0.1° |
| N40 | C41 | C43 | H432 | 57.5° | 120.0° |
| N40 | C41 | C43 | H433 | 62.5° | 120.0° |
| O42 | C41 | N40 | H40 | 172.3° | 175.6° |
| O42 | C41 | C43 | H431 | 0.0° | 180.0° |
| O42 | C41 | C43 | H432 | 120.0° | 60.0° |
| O42 | C41 | C43 | H433 | 120.0° | 60.0° |
| C43 | C41 | N40 | H40 | 5.1° | 4.4° |
| C41 | C43 | H431 | H432 | 120.0° | 120.0° |
| C41 | C43 | H431 | H433 | 120.0° | 119.9° |
| C41 | C43 | H432 | H433 | 120.0° | 119.9° |
| H14 | C14 | C15 | H15 | 0.9° | 0.0° |
| H4 | C4 | C3 | H3 | 0.0° | 0.1° |
| H3 | C3 | C2 | H2 | 2.7° | 0.0° |
| H25 | C25 | C30 | H301 | 62.9° | 57.6° |
| H25 | C25 | C30 | H302 | 177.2° | 177.7° |
| H25 | C25 | C26 | H261 | 176.4° | 177.8° |
| H25 | C25 | C26 | H262 | 63.7° | 57.7° |
| H301 | C30 | C29 | H291 | 53.6° | 59.1° |
| H301 | C30 | C29 | H292 | 65.2° | 60.9° |
| H302 | C30 | C29 | H291 | 173.5° | 179.3° |
| H302 | C30 | C29 | H292 | 54.7° | 59.3° |
| H261 | C26 | C27 | H271 | 56.3° | 59.3° |
| H261 | C26 | C27 | H272 | 175.1° | 179.2° |
| H262 | C26 | C27 | H271 | 63.6° | 60.8° |
| H262 | C26 | C27 | H272 | 55.1° | 59.1° |
| H37 | C37 | C38 | H381 | 3.4° | 0.1° |
| H37 | C37 | C38 | H382 | 144.2° | 145.0° |
| H37 | C37 | C39 | H391 | 144.1° | 145.0° |
| H37 | C37 | C39 | H392 | 3.1° | 0.0° |
| H381 | C38 | C39 | H391 | 140.9° | 145.0° |
| H381 | C38 | C39 | H392 | 0.1° | 0.0° |
| H382 | C38 | C39 | H391 | 0.1° | 0.0° |
| H382 | C38 | C39 | H392 | 140.9° | 145.0° |
| H32 | C32 | C33 | H33 | 2.2° | 0.1° |
| H431 | C43 | H432 | H433 | 120.0° | 120.0° |
