JE2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O2 | sing | 1.36Å | 1.36Å | |
| C1 | C3 | doub | 1.39Å | 1.43Å | Aromatic |
| C1 | C7 | sing | 1.39Å | 1.43Å | Aromatic |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C3 | C4 | sing | 1.38Å | 1.37Å | Aromatic |
| C3 | HC3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | doub | 1.38Å | 1.42Å | Aromatic |
| C4 | HC4 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | sing | 1.40Å | 1.42Å | Aromatic |
| C5 | HC5 | sing | 1.08Å | 1.08Å | |
| C6 | C7 | doub | 1.40Å | 1.43Å | Aromatic |
| C6 | C9 | sing | 1.48Å | 1.49Å | |
| C7 | C8 | sing | 1.51Å | 1.52Å | |
| C8 | HC81 | sing | 1.09Å | 1.10Å | |
| C8 | HC82 | sing | 1.09Å | 1.10Å | |
| C8 | HC83 | sing | 1.09Å | 1.10Å | |
| C9 | O10 | doub | 1.22Å | 1.31Å | |
| C9 | N11 | sing | 1.35Å | 1.32Å | |
| N11 | C12 | sing | 1.47Å | 1.51Å | |
| N11 | H11 | sing | 0.97Å | 1.00Å | |
| C12 | C13 | sing | 1.53Å | 1.59Å | |
| C12 | C20 | sing | 1.53Å | 1.55Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | C14 | sing | 1.51Å | 1.51Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C14 | C15 | doub | 1.38Å | 1.43Å | Aromatic |
| C14 | C19 | sing | 1.38Å | 1.41Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.43Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | O21 | sing | 1.43Å | 1.43Å | |
| C20 | C22 | sing | 1.51Å | 1.53Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| O21 | H21 | sing | 0.97Å | 0.95Å | |
| C22 | O23 | doub | 1.21Å | 1.25Å | |
| C22 | N24 | sing | 1.35Å | 1.37Å | |
| N24 | C25 | sing | 1.48Å | 1.51Å | |
| N24 | C30 | sing | 1.45Å | 1.48Å | |
| C25 | S26 | sing | 1.84Å | 1.81Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| S26 | C27 | sing | 1.84Å | 1.83Å | |
| C27 | C28 | sing | 1.53Å | 1.53Å | |
| C27 | C29 | sing | 1.53Å | 1.54Å | |
| C27 | C30 | sing | 1.55Å | 1.56Å | |
| C28 | H281 | sing | 1.09Å | 1.10Å | |
| C28 | H282 | sing | 1.09Å | 1.10Å | |
| C28 | H283 | sing | 1.09Å | 1.10Å | |
| C29 | H291 | sing | 1.09Å | 1.10Å | |
| C29 | H292 | sing | 1.09Å | 1.10Å | |
| C29 | H293 | sing | 1.09Å | 1.10Å | |
| C30 | C31 | sing | 1.51Å | 1.54Å | |
| C30 | H30 | sing | 1.09Å | 1.10Å | |
| C31 | O32 | doub | 1.21Å | 1.27Å | |
| C31 | N33 | sing | 1.35Å | 1.40Å | |
| N33 | C34 | sing | 1.47Å | 1.48Å | |
| N33 | H33 | sing | 0.97Å | 1.00Å | |
| C34 | C35 | sing | 1.51Å | 1.54Å | |
| C34 | H341 | sing | 1.09Å | 1.10Å | |
| C34 | H342 | sing | 1.09Å | 1.10Å | |
| C35 | C36 | doub | 1.38Å | 1.41Å | Aromatic |
| C35 | C40 | sing | 1.38Å | 1.39Å | Aromatic |
| C36 | C37 | sing | 1.38Å | 1.40Å | Aromatic |
| C36 | C41 | sing | 1.51Å | 1.48Å | |
| C37 | C38 | doub | 1.38Å | 1.42Å | Aromatic |
| C37 | H37 | sing | 1.08Å | 1.08Å | |
| C38 | C39 | sing | 1.38Å | 1.37Å | Aromatic |
| C38 | H38 | sing | 1.08Å | 1.08Å | |
| C39 | C40 | doub | 1.38Å | 1.41Å | Aromatic |
| C39 | H39 | sing | 1.08Å | 1.08Å | |
| C40 | H40 | sing | 1.08Å | 1.08Å | |
| C41 | H411 | sing | 1.09Å | 1.10Å | |
| C41 | H412 | sing | 1.09Å | 1.10Å | |
| C41 | H413 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C1 | C3 | 120.3° | 120.0° |
| O2 | C1 | C7 | 117.7° | 120.0° |
| C1 | O2 | HO2 | 109.5° | 114.0° |
| C3 | C1 | C7 | 121.6° | 120.0° |
| C1 | C3 | C4 | 119.6° | 120.3° |
| C1 | C3 | HC3 | 120.2° | 119.9° |
| C1 | C7 | C6 | 117.1° | 119.8° |
| C1 | C7 | C8 | 118.9° | 120.1° |
| C4 | C3 | HC3 | 120.2° | 119.9° |
| C3 | C4 | C5 | 120.8° | 120.2° |
| C3 | C4 | HC4 | 119.6° | 119.9° |
| C5 | C4 | HC4 | 119.6° | 119.9° |
| C4 | C5 | C6 | 119.9° | 120.0° |
| C4 | C5 | HC5 | 120.1° | 120.0° |
| C6 | C5 | HC5 | 120.0° | 120.0° |
| C5 | C6 | C7 | 120.5° | 119.8° |
| C5 | C6 | C9 | 117.9° | 120.2° |
| C7 | C6 | C9 | 121.6° | 120.1° |
| C6 | C7 | C8 | 124.0° | 120.1° |
| C6 | C9 | O10 | 120.7° | 120.0° |
| C6 | C9 | N11 | 116.3° | 120.0° |
| C7 | C8 | HC81 | 109.5° | 109.5° |
| C7 | C8 | HC82 | 109.4° | 109.4° |
| C7 | C8 | HC83 | 109.5° | 109.5° |
| HC81 | C8 | HC82 | 109.5° | 109.4° |
| HC81 | C8 | HC83 | 109.5° | 109.5° |
| HC82 | C8 | HC83 | 109.5° | 109.4° |
| O10 | C9 | N11 | 122.9° | 120.0° |
| C9 | N11 | C12 | 120.2° | 120.0° |
| C9 | N11 | H11 | 119.9° | 120.0° |
| C12 | N11 | H11 | 119.9° | 120.0° |
| N11 | C12 | C13 | 106.9° | 109.5° |
| N11 | C12 | C20 | 106.4° | 109.5° |
| N11 | C12 | H12 | 114.3° | 109.5° |
| C13 | C12 | C20 | 113.1° | 109.5° |
| C13 | C12 | H12 | 107.9° | 109.5° |
| C12 | C13 | C14 | 112.1° | 109.5° |
| C12 | C13 | H131 | 108.6° | 109.5° |
| C12 | C13 | H132 | 108.6° | 109.4° |
| C20 | C12 | H12 | 108.4° | 109.4° |
| C12 | C20 | O21 | 110.8° | 109.4° |
| C12 | C20 | C22 | 108.2° | 109.5° |
| C12 | C20 | H20 | 108.7° | 109.5° |
| C14 | C13 | H131 | 108.6° | 109.5° |
| C14 | C13 | H132 | 108.6° | 109.5° |
| C13 | C14 | C15 | 119.4° | 120.0° |
| C13 | C14 | C19 | 121.6° | 120.0° |
| H131 | C13 | H132 | 110.3° | 109.4° |
| C15 | C14 | C19 | 118.8° | 120.0° |
| C14 | C15 | C16 | 117.8° | 120.0° |
| C14 | C15 | H15 | 121.1° | 120.0° |
| C14 | C19 | C18 | 122.0° | 120.0° |
| C14 | C19 | H19 | 119.0° | 119.9° |
| C16 | C15 | H15 | 121.1° | 120.0° |
| C15 | C16 | C17 | 122.3° | 120.1° |
| C15 | C16 | H16 | 118.9° | 120.0° |
| C17 | C16 | H16 | 118.9° | 119.9° |
| C16 | C17 | C18 | 118.5° | 120.0° |
| C16 | C17 | H17 | 120.8° | 120.0° |
| C18 | C17 | H17 | 120.8° | 120.0° |
| C17 | C18 | C19 | 120.7° | 120.0° |
| C17 | C18 | H18 | 119.6° | 120.0° |
| C19 | C18 | H18 | 119.6° | 120.0° |
| C18 | C19 | H19 | 119.0° | 120.1° |
| O21 | C20 | C22 | 107.3° | 109.4° |
| O21 | C20 | H20 | 109.6° | 109.5° |
| C20 | O21 | H21 | 109.5° | 114.0° |
| C22 | C20 | H20 | 112.2° | 109.5° |
| C20 | C22 | O23 | 124.2° | 120.0° |
| C20 | C22 | N24 | 117.1° | 120.0° |
| O23 | C22 | N24 | 118.7° | 120.0° |
| C22 | N24 | C25 | 123.1° | 122.4° |
| C22 | N24 | C30 | 120.6° | 122.4° |
| C25 | N24 | C30 | 116.2° | 115.2° |
| N24 | C25 | S26 | 105.1° | 102.6° |
| N24 | C25 | H251 | 111.0° | 110.8° |
| N24 | C25 | H252 | 111.0° | 110.8° |
| N24 | C30 | C27 | 105.1° | 113.2° |
| N24 | C30 | C31 | 109.7° | 108.8° |
| N24 | C30 | H30 | 114.1° | 108.7° |
| S26 | C25 | H251 | 111.0° | 110.7° |
| S26 | C25 | H252 | 111.0° | 110.8° |
| C25 | S26 | C27 | 91.3° | 93.9° |
| H251 | C25 | H252 | 107.9° | 110.8° |
| S26 | C27 | C28 | 110.4° | 111.1° |
| S26 | C27 | C29 | 112.3° | 111.0° |
| S26 | C27 | C30 | 104.1° | 101.4° |
| C28 | C27 | C29 | 108.6° | 110.9° |
| C28 | C27 | C30 | 108.2° | 111.2° |
| C27 | C28 | H281 | 109.5° | 109.5° |
| C27 | C28 | H282 | 109.4° | 109.5° |
| C27 | C28 | H283 | 109.5° | 109.4° |
| C29 | C27 | C30 | 113.2° | 110.8° |
| C27 | C29 | H291 | 109.5° | 109.5° |
| C27 | C29 | H292 | 109.4° | 109.5° |
| C27 | C29 | H293 | 109.5° | 109.5° |
| C27 | C30 | C31 | 114.7° | 108.9° |
| C27 | C30 | H30 | 109.1° | 108.6° |
| H281 | C28 | H282 | 109.5° | 109.5° |
| H281 | C28 | H283 | 109.5° | 109.4° |
| H282 | C28 | H283 | 109.5° | 109.5° |
| H291 | C29 | H292 | 109.5° | 109.4° |
| H291 | C29 | H293 | 109.5° | 109.5° |
| H292 | C29 | H293 | 109.5° | 109.4° |
| C31 | C30 | H30 | 104.4° | 108.6° |
| C30 | C31 | O32 | 123.8° | 120.0° |
| C30 | C31 | N33 | 113.8° | 120.0° |
| O32 | C31 | N33 | 122.4° | 120.0° |
| C31 | N33 | C34 | 121.4° | 120.0° |
| C31 | N33 | H33 | 119.3° | 120.0° |
| C34 | N33 | H33 | 119.3° | 120.0° |
| N33 | C34 | C35 | 109.9° | 109.5° |
| N33 | C34 | H341 | 109.3° | 109.5° |
| N33 | C34 | H342 | 109.3° | 109.4° |
| C35 | C34 | H341 | 109.3° | 109.5° |
| C35 | C34 | H342 | 109.3° | 109.5° |
| C34 | C35 | C36 | 121.7° | 120.0° |
| C34 | C35 | C40 | 117.9° | 120.0° |
| H341 | C34 | H342 | 109.6° | 109.4° |
| C36 | C35 | C40 | 120.2° | 120.0° |
| C35 | C36 | C37 | 118.4° | 120.0° |
| C35 | C36 | C41 | 121.3° | 120.0° |
| C35 | C40 | C39 | 121.4° | 120.0° |
| C35 | C40 | H40 | 119.3° | 120.0° |
| C37 | C36 | C41 | 120.2° | 120.0° |
| C36 | C37 | C38 | 120.1° | 120.0° |
| C36 | C37 | H37 | 120.0° | 120.0° |
| C36 | C41 | H411 | 109.5° | 109.4° |
| C36 | C41 | H412 | 109.5° | 109.5° |
| C36 | C41 | H413 | 109.5° | 109.4° |
| C38 | C37 | H37 | 119.9° | 120.0° |
| C37 | C38 | C39 | 121.7° | 120.0° |
| C37 | C38 | H38 | 119.1° | 120.0° |
| C39 | C38 | H38 | 119.1° | 120.1° |
| C38 | C39 | C40 | 118.1° | 120.0° |
| C38 | C39 | H39 | 120.9° | 120.0° |
| C40 | C39 | H39 | 121.0° | 120.0° |
| C39 | C40 | H40 | 119.3° | 120.0° |
| H411 | C41 | H412 | 109.5° | 109.5° |
| H411 | C41 | H413 | 109.5° | 109.5° |
| H412 | C41 | H413 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C1 | C3 | C7 | 172.3° | 179.8° |
| O2 | C1 | C3 | C4 | 175.8° | 180.0° |
| O2 | C1 | C3 | HC3 | 4.3° | 0.0° |
| O2 | C1 | C7 | C6 | 178.0° | 179.8° |
| O2 | C1 | C7 | C8 | 0.4° | 0.0° |
| C3 | C1 | O2 | HO2 | 180.0° | 89.9° |
| C1 | C3 | C4 | HC3 | 180.0° | 180.0° |
| C1 | C3 | C4 | C5 | 2.5° | 0.0° |
| C1 | C3 | C4 | HC4 | 177.5° | 179.9° |
| C3 | C1 | C7 | C6 | 5.5° | 0.4° |
| C3 | C1 | C7 | C8 | 172.1° | 179.8° |
| C7 | C1 | O2 | HO2 | 7.4° | 90.3° |
| C7 | C1 | C3 | C4 | 3.5° | 0.2° |
| C7 | C1 | C3 | HC3 | 176.6° | 179.8° |
| C1 | C7 | C6 | C5 | 1.8° | 0.4° |
| C1 | C7 | C6 | C8 | 177.4° | 179.8° |
| C1 | C7 | C6 | C9 | 176.5° | 179.7° |
| C1 | C7 | C8 | HC81 | 91.2° | 96.8° |
| C1 | C7 | C8 | HC82 | 148.8° | 143.2° |
| C1 | C7 | C8 | HC83 | 28.8° | 23.3° |
| C3 | C4 | C5 | HC4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 6.1° | 0.1° |
| C3 | C4 | C5 | HC5 | 173.9° | 180.0° |
| HC3 | C3 | C4 | C5 | 177.5° | 180.0° |
| HC3 | C3 | C4 | HC4 | 2.5° | 0.0° |
| C4 | C5 | C6 | HC5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 3.9° | 0.2° |
| C4 | C5 | C6 | C9 | 177.8° | 180.0° |
| HC4 | C4 | C5 | C6 | 173.9° | 179.9° |
| HC4 | C4 | C5 | HC5 | 6.2° | 0.0° |
| C5 | C6 | C7 | C9 | 178.3° | 179.8° |
| C5 | C6 | C7 | C8 | 175.7° | 179.8° |
| C5 | C6 | C9 | O10 | 126.5° | 173.8° |
| C5 | C6 | C9 | N11 | 50.1° | 6.2° |
| HC5 | C5 | C6 | C7 | 176.1° | 179.8° |
| HC5 | C5 | C6 | C9 | 2.2° | 0.1° |
| C6 | C7 | C8 | HC81 | 91.4° | 82.9° |
| C6 | C7 | C8 | HC82 | 28.6° | 37.0° |
| C6 | C7 | C8 | HC83 | 148.5° | 157.0° |
| C7 | C6 | C9 | O10 | 51.8° | 6.4° |
| C7 | C6 | C9 | N11 | 131.6° | 173.7° |
| C9 | C6 | C7 | C8 | 6.1° | 0.1° |
| C6 | C9 | O10 | N11 | 176.4° | 180.0° |
| C6 | C9 | N11 | C12 | 176.8° | 180.0° |
| C6 | C9 | N11 | H11 | 3.2° | 0.0° |
| C7 | C8 | HC81 | HC82 | 120.0° | 119.9° |
| C7 | C8 | HC81 | HC83 | 120.0° | 120.1° |
| C7 | C8 | HC82 | HC83 | 120.0° | 120.0° |
| HC81 | C8 | HC82 | HC83 | 120.0° | 120.1° |
| O10 | C9 | N11 | C12 | 0.3° | 0.0° |
| O10 | C9 | N11 | H11 | 179.7° | 180.0° |
| C9 | N11 | C12 | H11 | 180.0° | 180.0° |
| C9 | N11 | C12 | C13 | 138.9° | 85.0° |
| C9 | N11 | C12 | C20 | 100.0° | 155.0° |
| C9 | N11 | C12 | H12 | 19.6° | 35.0° |
| N11 | C12 | C13 | C20 | 116.8° | 120.0° |
| N11 | C12 | C13 | H12 | 123.4° | 120.1° |
| N11 | C12 | C20 | H12 | 123.4° | 120.0° |
| N11 | C12 | C13 | C14 | 49.4° | 65.0° |
| N11 | C12 | C13 | H131 | 70.6° | 55.0° |
| N11 | C12 | C13 | H132 | 169.5° | 175.0° |
| N11 | C12 | C20 | O21 | 78.6° | 65.0° |
| N11 | C12 | C20 | C22 | 164.0° | 175.0° |
| N11 | C12 | C20 | H20 | 42.0° | 55.0° |
| H11 | N11 | C12 | C13 | 41.1° | 95.0° |
| H11 | N11 | C12 | C20 | 80.0° | 25.0° |
| H11 | N11 | C12 | H12 | 160.4° | 144.9° |
| C13 | C12 | C20 | H12 | 119.5° | 120.0° |
| C12 | C13 | C14 | H131 | 120.0° | 120.0° |
| C12 | C13 | C14 | H132 | 120.0° | 120.0° |
| C12 | C13 | H131 | H132 | 118.9° | 119.9° |
| C12 | C13 | C14 | C15 | 102.6° | 90.0° |
| C12 | C13 | C14 | C19 | 72.1° | 90.2° |
| C13 | C12 | C20 | O21 | 38.5° | 55.0° |
| C13 | C12 | C20 | C22 | 78.9° | 65.0° |
| C13 | C12 | C20 | H20 | 159.1° | 175.0° |
| C20 | C12 | C13 | C14 | 166.2° | 175.0° |
| C20 | C12 | C13 | H131 | 46.2° | 65.0° |
| C20 | C12 | C13 | H132 | 73.8° | 55.0° |
| C12 | C20 | O21 | C22 | 117.9° | 119.9° |
| C12 | C20 | O21 | H20 | 120.0° | 120.0° |
| C12 | C20 | C22 | H20 | 119.9° | 120.0° |
| C12 | C20 | O21 | H21 | 103.7° | 60.0° |
| C12 | C20 | C22 | O23 | 83.8° | 115.0° |
| C12 | C20 | C22 | N24 | 93.8° | 65.1° |
| H12 | C12 | C13 | C14 | 74.0° | 55.0° |
| H12 | C12 | C13 | H131 | 166.0° | 175.1° |
| H12 | C12 | C13 | H132 | 46.0° | 65.0° |
| H12 | C12 | C20 | O21 | 158.0° | 175.0° |
| H12 | C12 | C20 | C22 | 40.7° | 55.0° |
| H12 | C12 | C20 | H20 | 81.4° | 65.0° |
| C14 | C13 | H131 | H132 | 118.9° | 120.0° |
| C13 | C14 | C15 | C19 | 174.9° | 179.8° |
| C13 | C14 | C15 | C16 | 175.2° | 180.0° |
| C13 | C14 | C15 | H15 | 4.8° | 0.0° |
| C13 | C14 | C19 | C18 | 176.2° | 179.8° |
| C13 | C14 | C19 | H19 | 3.8° | 0.0° |
| H131 | C13 | C14 | C15 | 17.3° | 30.0° |
| H131 | C13 | C14 | C19 | 167.9° | 149.7° |
| H132 | C13 | C14 | C15 | 137.4° | 150.0° |
| H132 | C13 | C14 | C19 | 47.9° | 29.8° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.2° | 0.0° |
| C14 | C15 | C16 | H16 | 179.9° | 180.0° |
| C15 | C14 | C19 | C18 | 1.5° | 0.5° |
| C15 | C14 | C19 | H19 | 178.6° | 179.8° |
| C19 | C14 | C15 | C16 | 0.3° | 0.2° |
| C19 | C14 | C15 | H15 | 179.7° | 179.8° |
| C14 | C19 | C18 | C17 | 2.1° | 0.4° |
| C14 | C19 | C18 | H19 | 180.0° | 179.8° |
| C14 | C19 | C18 | H18 | 177.9° | 179.7° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.5° | 0.0° |
| C15 | C16 | C17 | H17 | 179.5° | 180.0° |
| H15 | C15 | C16 | C17 | 179.8° | 180.0° |
| H15 | C15 | C16 | H16 | 0.1° | 0.0° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 1.6° | 0.2° |
| C16 | C17 | C18 | H18 | 178.4° | 180.0° |
| H16 | C16 | C17 | C18 | 179.5° | 180.0° |
| H16 | C16 | C17 | H17 | 0.5° | 0.0° |
| C17 | C18 | C19 | H18 | 180.0° | 179.8° |
| C17 | C18 | C19 | H19 | 177.9° | 179.8° |
| H17 | C17 | C18 | C19 | 178.4° | 179.8° |
| H17 | C17 | C18 | H18 | 1.6° | 0.1° |
| H18 | C18 | C19 | H19 | 2.1° | 0.0° |
| O21 | C20 | C22 | H20 | 120.5° | 120.1° |
| O21 | C20 | C22 | O23 | 35.8° | 4.9° |
| O21 | C20 | C22 | N24 | 146.6° | 175.0° |
| C22 | C20 | O21 | H21 | 14.3° | 60.0° |
| C20 | C22 | O23 | N24 | 177.5° | 179.9° |
| C20 | C22 | N24 | C25 | 1.3° | 0.1° |
| C20 | C22 | N24 | C30 | 175.5° | 179.7° |
| H20 | C20 | O21 | H21 | 136.3° | 180.0° |
| H20 | C20 | C22 | O23 | 156.3° | 125.0° |
| H20 | C20 | C22 | N24 | 26.2° | 54.9° |
| O23 | C22 | N24 | C25 | 179.0° | 180.0° |
| O23 | C22 | N24 | C30 | 2.2° | 0.3° |
| C22 | N24 | C25 | C30 | 176.9° | 179.7° |
| C22 | N24 | C25 | S26 | 168.8° | 155.2° |
| C22 | N24 | C25 | H251 | 71.2° | 37.0° |
| C22 | N24 | C25 | H252 | 48.8° | 86.5° |
| C22 | N24 | C30 | C27 | 162.2° | 178.7° |
| C22 | N24 | C30 | C31 | 74.0° | 60.1° |
| C22 | N24 | C30 | H30 | 42.7° | 58.0° |
| N24 | C25 | S26 | H251 | 120.0° | 118.3° |
| N24 | C25 | S26 | H252 | 120.0° | 118.3° |
| N24 | C25 | H251 | H252 | 121.8° | 123.5° |
| N24 | C25 | S26 | C27 | 27.8° | 33.4° |
| C25 | N24 | C30 | C27 | 20.9° | 1.6° |
| C25 | N24 | C30 | C31 | 103.0° | 119.6° |
| C25 | N24 | C30 | H30 | 140.3° | 122.3° |
| C30 | N24 | C25 | S26 | 8.1° | 25.1° |
| C30 | N24 | C25 | H251 | 111.9° | 143.4° |
| C30 | N24 | C25 | H252 | 128.1° | 93.2° |
| N24 | C30 | C27 | S26 | 39.7° | 22.7° |
| N24 | C30 | C27 | C28 | 77.7° | 140.8° |
| N24 | C30 | C27 | C29 | 161.9° | 95.3° |
| N24 | C30 | C27 | C31 | 120.6° | 121.1° |
| N24 | C30 | C27 | H30 | 122.8° | 120.8° |
| N24 | C30 | C31 | H30 | 122.7° | 118.2° |
| N24 | C30 | C31 | O32 | 30.9° | 18.6° |
| N24 | C30 | C31 | N33 | 151.2° | 161.5° |
| S26 | C25 | H251 | H252 | 121.8° | 123.3° |
| C25 | S26 | C27 | C28 | 76.0° | 150.3° |
| C25 | S26 | C27 | C29 | 162.7° | 85.8° |
| C25 | S26 | C27 | C30 | 39.9° | 32.0° |
| H251 | C25 | S26 | C27 | 92.2° | 151.7° |
| H252 | C25 | S26 | C27 | 147.8° | 84.9° |
| S26 | C27 | C28 | C29 | 123.5° | 124.0° |
| S26 | C27 | C28 | C30 | 113.3° | 112.2° |
| S26 | C27 | C29 | C30 | 117.4° | 111.9° |
| S26 | C27 | C28 | H281 | 180.0° | 61.4° |
| S26 | C27 | C28 | H282 | 60.0° | 178.6° |
| S26 | C27 | C28 | H283 | 60.0° | 58.6° |
| S26 | C27 | C29 | H291 | 180.0° | 58.6° |
| S26 | C27 | C29 | H292 | 60.0° | 178.6° |
| S26 | C27 | C29 | H293 | 60.0° | 61.5° |
| S26 | C27 | C30 | C31 | 80.9° | 143.8° |
| S26 | C27 | C30 | H30 | 162.5° | 98.2° |
| C28 | C27 | C29 | C30 | 120.2° | 124.1° |
| C27 | C28 | H281 | H282 | 120.0° | 120.0° |
| C27 | C28 | H281 | H283 | 120.0° | 120.0° |
| C27 | C28 | H282 | H283 | 120.0° | 120.0° |
| C28 | C27 | C29 | H291 | 57.6° | 177.4° |
| C28 | C27 | C29 | H292 | 62.4° | 57.5° |
| C28 | C27 | C29 | H293 | 177.6° | 62.5° |
| C28 | C27 | C30 | C31 | 161.7° | 98.1° |
| C28 | C27 | C30 | H30 | 45.0° | 20.0° |
| C29 | C27 | C28 | H281 | 56.5° | 62.6° |
| C29 | C27 | C28 | H282 | 176.5° | 57.5° |
| C29 | C27 | C28 | H283 | 63.5° | 177.5° |
| C27 | C29 | H291 | H292 | 120.0° | 120.0° |
| C27 | C29 | H291 | H293 | 120.0° | 120.1° |
| C27 | C29 | H292 | H293 | 120.0° | 120.0° |
| C29 | C27 | C30 | C31 | 41.3° | 25.8° |
| C29 | C27 | C30 | H30 | 75.3° | 143.9° |
| C30 | C27 | C28 | H281 | 66.7° | 173.6° |
| C30 | C27 | C28 | H282 | 53.3° | 66.4° |
| C30 | C27 | C28 | H283 | 173.2° | 53.6° |
| C30 | C27 | C29 | H291 | 62.6° | 53.3° |
| C30 | C27 | C29 | H292 | 177.5° | 66.6° |
| C30 | C27 | C29 | H293 | 57.4° | 173.4° |
| C27 | C30 | C31 | H30 | 119.3° | 118.1° |
| C27 | C30 | C31 | O32 | 87.1° | 105.2° |
| C27 | C30 | C31 | N33 | 90.8° | 74.8° |
| H281 | C28 | H282 | H283 | 120.0° | 120.0° |
| H291 | C29 | H292 | H293 | 120.0° | 119.9° |
| C30 | C31 | O32 | N33 | 177.7° | 180.0° |
| C30 | C31 | N33 | C34 | 176.9° | 180.0° |
| C30 | C31 | N33 | H33 | 3.1° | 0.0° |
| H30 | C30 | C31 | O32 | 153.6° | 136.7° |
| H30 | C30 | C31 | N33 | 28.5° | 43.3° |
| O32 | C31 | N33 | C34 | 1.0° | 0.0° |
| O32 | C31 | N33 | H33 | 179.0° | 180.0° |
| C31 | N33 | C34 | H33 | 180.0° | 179.9° |
| C31 | N33 | C34 | C35 | 132.1° | 180.0° |
| C31 | N33 | C34 | H341 | 107.9° | 60.0° |
| C31 | N33 | C34 | H342 | 12.1° | 60.0° |
| N33 | C34 | C35 | H341 | 120.0° | 120.1° |
| N33 | C34 | C35 | H342 | 120.0° | 120.0° |
| N33 | C34 | H341 | H342 | 119.9° | 120.0° |
| N33 | C34 | C35 | C36 | 74.7° | 80.0° |
| N33 | C34 | C35 | C40 | 109.2° | 100.3° |
| H33 | N33 | C34 | C35 | 47.9° | 0.0° |
| H33 | N33 | C34 | H341 | 72.1° | 120.0° |
| H33 | N33 | C34 | H342 | 167.9° | 120.0° |
| C35 | C34 | H341 | H342 | 119.8° | 120.0° |
| C34 | C35 | C36 | C40 | 176.1° | 179.7° |
| C34 | C35 | C36 | C37 | 176.2° | 180.0° |
| C34 | C35 | C36 | C41 | 0.3° | 0.0° |
| C34 | C35 | C40 | C39 | 177.7° | 179.8° |
| C34 | C35 | C40 | H40 | 2.3° | 0.0° |
| H341 | C34 | C35 | C36 | 165.3° | 40.0° |
| H341 | C34 | C35 | C40 | 10.8° | 139.7° |
| H342 | C34 | C35 | C36 | 45.3° | 160.0° |
| H342 | C34 | C35 | C40 | 130.8° | 19.7° |
| C35 | C36 | C37 | C41 | 176.6° | 180.0° |
| C35 | C36 | C37 | C38 | 1.2° | 0.0° |
| C35 | C36 | C37 | H37 | 178.8° | 180.0° |
| C36 | C35 | C40 | C39 | 1.5° | 0.5° |
| C36 | C35 | C40 | H40 | 178.5° | 179.7° |
| C35 | C36 | C41 | H411 | 91.8° | 90.0° |
| C35 | C36 | C41 | H412 | 148.2° | 150.0° |
| C35 | C36 | C41 | H413 | 28.2° | 30.0° |
| C40 | C35 | C36 | C37 | 0.2° | 0.3° |
| C40 | C35 | C36 | C41 | 176.4° | 179.8° |
| C35 | C40 | C39 | C38 | 1.4° | 0.4° |
| C35 | C40 | C39 | H40 | 180.0° | 179.8° |
| C35 | C40 | C39 | H39 | 178.6° | 179.7° |
| C36 | C37 | C38 | H37 | 180.0° | 180.0° |
| C36 | C37 | C38 | C39 | 1.4° | 0.0° |
| C36 | C37 | C38 | H38 | 178.6° | 179.9° |
| C37 | C36 | C41 | H411 | 91.7° | 90.1° |
| C37 | C36 | C41 | H412 | 28.3° | 29.9° |
| C37 | C36 | C41 | H413 | 148.3° | 150.0° |
| C41 | C36 | C37 | C38 | 177.8° | 180.0° |
| C41 | C36 | C37 | H37 | 2.1° | 0.0° |
| C36 | C41 | H411 | H412 | 120.0° | 120.0° |
| C36 | C41 | H411 | H413 | 120.0° | 119.9° |
| C36 | C41 | H412 | H413 | 120.0° | 120.0° |
| C37 | C38 | C39 | H38 | 180.0° | 179.9° |
| C37 | C38 | C39 | C40 | 0.1° | 0.2° |
| C37 | C38 | C39 | H39 | 179.9° | 180.0° |
| H37 | C37 | C38 | C39 | 178.6° | 180.0° |
| H37 | C37 | C38 | H38 | 1.4° | 0.1° |
| C38 | C39 | C40 | H39 | 180.0° | 179.8° |
| C38 | C39 | C40 | H40 | 178.6° | 179.8° |
| H38 | C38 | C39 | C40 | 179.9° | 179.9° |
| H38 | C38 | C39 | H39 | 0.1° | 0.0° |
| H39 | C39 | C40 | H40 | 1.4° | 0.0° |
| H411 | C41 | H412 | H413 | 120.0° | 120.1° |
