XMB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O2 | doub | 1.21Å | 1.23Å | |
| C1 | N3 | sing | 1.35Å | 1.38Å | |
| C1 | C25 | sing | 1.51Å | 1.55Å | |
| N3 | C4 | sing | 1.46Å | 1.51Å | |
| N3 | C9 | sing | 1.46Å | 1.50Å | |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| C4 | H41 | sing | 1.09Å | 1.10Å | |
| C4 | H42 | sing | 1.09Å | 1.10Å | |
| C5 | S6 | sing | 1.82Å | 1.81Å | |
| C5 | H51 | sing | 1.09Å | 1.10Å | |
| C5 | H52 | sing | 1.09Å | 1.10Å | |
| S6 | O7 | doub | 1.42Å | 1.57Å | |
| S6 | O8 | doub | 1.42Å | 1.58Å | |
| S6 | C10 | sing | 1.81Å | 1.79Å | |
| C9 | C10 | sing | 1.53Å | 1.54Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C11 | C12 | doub | 1.36Å | 1.39Å | Aromatic |
| C11 | C16 | sing | 1.40Å | 1.39Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | C15 | sing | 1.39Å | 1.41Å | Aromatic |
| C12 | S22 | sing | 1.76Å | 1.76Å | |
| C13 | C14 | sing | 1.41Å | 1.40Å | Aromatic |
| C13 | C16 | doub | 1.42Å | 1.45Å | Aromatic |
| C13 | C18 | sing | 1.41Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.36Å | 1.40Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | C17 | sing | 1.41Å | 1.39Å | Aromatic |
| C17 | C19 | doub | 1.36Å | 1.38Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | C20 | doub | 1.36Å | 1.40Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | C20 | sing | 1.40Å | 1.40Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | CL21 | sing | 1.74Å | 1.74Å | |
| S22 | O23 | doub | 1.42Å | 1.58Å | |
| S22 | N24 | sing | 1.66Å | 1.70Å | |
| S22 | O28 | doub | 1.42Å | 1.59Å | |
| N24 | C26 | sing | 1.47Å | 1.45Å | |
| N24 | H24 | sing | 0.97Å | 1.00Å | |
| C25 | C26 | sing | 1.53Å | 1.53Å | |
| C25 | N27 | sing | 1.47Å | 1.50Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C26 | H262 | sing | 1.09Å | 1.10Å | |
| N27 | C29 | sing | 1.47Å | 1.49Å | |
| N27 | H27 | sing | 1.01Å | 1.00Å | |
| C29 | C37 | sing | 1.53Å | 1.55Å | |
| C29 | H291 | sing | 1.09Å | 1.10Å | |
| C29 | H292 | sing | 1.09Å | 1.10Å | |
| C30 | C33 | doub | 1.38Å | 1.40Å | Aromatic |
| C30 | N39 | sing | 1.32Å | 1.32Å | Aromatic |
| C30 | H30 | sing | 1.08Å | 1.08Å | |
| N31 | C32 | sing | 1.39Å | 1.49Å | |
| N31 | C34 | sing | 1.47Å | 1.51Å | |
| N31 | C36 | sing | 1.47Å | 1.51Å | |
| C32 | C33 | sing | 1.39Å | 1.41Å | Aromatic |
| C32 | C35 | doub | 1.39Å | 1.42Å | Aromatic |
| C33 | H33 | sing | 1.08Å | 1.08Å | |
| C34 | C38 | sing | 1.53Å | 1.55Å | |
| C34 | H341 | sing | 1.09Å | 1.10Å | |
| C34 | H342 | sing | 1.09Å | 1.10Å | |
| C35 | C40 | sing | 1.38Å | 1.40Å | Aromatic |
| C35 | H35 | sing | 1.08Å | 1.08Å | |
| C36 | C41 | sing | 1.53Å | 1.55Å | |
| C36 | H361 | sing | 1.09Å | 1.10Å | |
| C36 | H362 | sing | 1.09Å | 1.10Å | |
| C37 | C38 | sing | 1.53Å | 1.53Å | |
| C37 | C41 | sing | 1.53Å | 1.53Å | |
| C37 | H37 | sing | 1.09Å | 1.10Å | |
| C38 | H381 | sing | 1.09Å | 1.10Å | |
| C38 | H382 | sing | 1.09Å | 1.10Å | |
| N39 | C40 | doub | 1.32Å | 1.32Å | Aromatic |
| C40 | H40 | sing | 1.08Å | 1.08Å | |
| C41 | H411 | sing | 1.09Å | 1.10Å | |
| C41 | H412 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C1 | N3 | 119.8° | 120.0° |
| O2 | C1 | C25 | 113.7° | 120.0° |
| N3 | C1 | C25 | 121.1° | 120.0° |
| C1 | N3 | C4 | 120.4° | 119.8° |
| C1 | N3 | C9 | 120.1° | 119.8° |
| C1 | C25 | C26 | 114.4° | 109.4° |
| C1 | C25 | N27 | 112.0° | 109.5° |
| C1 | C25 | H25 | 105.1° | 109.5° |
| C4 | N3 | C9 | 115.2° | 120.4° |
| N3 | C4 | C5 | 110.4° | 109.5° |
| N3 | C4 | H41 | 109.0° | 109.5° |
| N3 | C4 | H42 | 109.2° | 109.4° |
| N3 | C9 | C10 | 110.2° | 109.8° |
| N3 | C9 | H91 | 109.1° | 109.5° |
| N3 | C9 | H92 | 109.2° | 109.2° |
| C5 | C4 | H41 | 109.0° | 109.5° |
| C5 | C4 | H42 | 109.2° | 109.5° |
| C4 | C5 | S6 | 109.8° | 109.3° |
| C4 | C5 | H51 | 109.3° | 109.5° |
| C4 | C5 | H52 | 109.4° | 109.5° |
| H41 | C4 | H42 | 110.2° | 109.5° |
| S6 | C5 | H51 | 109.3° | 109.5° |
| S6 | C5 | H52 | 109.3° | 109.5° |
| C5 | S6 | O7 | 114.2° | 109.0° |
| C5 | S6 | O8 | 111.1° | 109.0° |
| C5 | S6 | C10 | 99.6° | 99.2° |
| H51 | C5 | H52 | 109.7° | 109.5° |
| O7 | S6 | O8 | 109.1° | 119.6° |
| O7 | S6 | C10 | 109.0° | 109.0° |
| O8 | S6 | C10 | 113.7° | 109.0° |
| S6 | C10 | C9 | 106.3° | 109.3° |
| S6 | C10 | H101 | 111.2° | 109.5° |
| S6 | C10 | H102 | 110.5° | 109.5° |
| C10 | C9 | H91 | 109.1° | 109.4° |
| C10 | C9 | H92 | 109.2° | 109.4° |
| C9 | C10 | H101 | 111.2° | 109.6° |
| C9 | C10 | H102 | 110.5° | 109.3° |
| H91 | C9 | H92 | 110.1° | 109.5° |
| H101 | C10 | H102 | 107.1° | 109.6° |
| C12 | C11 | C16 | 119.6° | 119.7° |
| C12 | C11 | H11 | 120.2° | 120.1° |
| C11 | C12 | C15 | 121.5° | 120.9° |
| C11 | C12 | S22 | 118.8° | 119.5° |
| C16 | C11 | H11 | 120.2° | 120.2° |
| C11 | C16 | C13 | 119.7° | 119.3° |
| C11 | C16 | C17 | 120.3° | 121.3° |
| C15 | C12 | S22 | 119.8° | 119.5° |
| C12 | C15 | C14 | 119.7° | 121.0° |
| C12 | C15 | H15 | 120.2° | 119.5° |
| C12 | S22 | O23 | 111.4° | 105.8° |
| C12 | S22 | N24 | 107.0° | 107.4° |
| C12 | S22 | O28 | 111.0° | 105.8° |
| C14 | C13 | C16 | 119.5° | 119.3° |
| C14 | C13 | C18 | 121.5° | 121.3° |
| C13 | C14 | C15 | 120.1° | 119.7° |
| C13 | C14 | H14 | 120.0° | 120.1° |
| C16 | C13 | C18 | 119.0° | 119.4° |
| C13 | C16 | C17 | 120.1° | 119.4° |
| C13 | C18 | C20 | 119.4° | 119.6° |
| C13 | C18 | H18 | 120.3° | 120.2° |
| C15 | C14 | H14 | 120.0° | 120.2° |
| C14 | C15 | H15 | 120.2° | 119.5° |
| C16 | C17 | C19 | 119.9° | 119.7° |
| C16 | C17 | H17 | 120.0° | 120.2° |
| C19 | C17 | H17 | 120.0° | 120.2° |
| C17 | C19 | C20 | 120.2° | 121.0° |
| C17 | C19 | H19 | 119.9° | 119.6° |
| C20 | C18 | H18 | 120.3° | 120.2° |
| C18 | C20 | C19 | 121.4° | 121.0° |
| C18 | C20 | CL21 | 119.6° | 119.5° |
| C20 | C19 | H19 | 119.9° | 119.5° |
| C19 | C20 | CL21 | 118.9° | 119.5° |
| O23 | S22 | N24 | 111.2° | 105.8° |
| O23 | S22 | O28 | 109.0° | 125.3° |
| N24 | S22 | O28 | 107.1° | 105.8° |
| S22 | N24 | C26 | 118.5° | 120.0° |
| S22 | N24 | H24 | 106.6° | 120.0° |
| C26 | N24 | H24 | 106.6° | 120.0° |
| N24 | C26 | C25 | 112.6° | 109.4° |
| N24 | C26 | H261 | 107.7° | 109.5° |
| N24 | C26 | H262 | 108.4° | 109.5° |
| C26 | C25 | N27 | 112.5° | 109.5° |
| C26 | C25 | H25 | 104.6° | 109.5° |
| C25 | C26 | H261 | 107.7° | 109.5° |
| C25 | C26 | H262 | 108.4° | 109.5° |
| N27 | C25 | H25 | 107.4° | 109.5° |
| C25 | N27 | C29 | 120.6° | 106.7° |
| C25 | N27 | H27 | 105.9° | 106.7° |
| H261 | C26 | H262 | 112.0° | 109.5° |
| C29 | N27 | H27 | 105.9° | 106.7° |
| N27 | C29 | C37 | 113.7° | 109.5° |
| N27 | C29 | H291 | 107.1° | 109.4° |
| N27 | C29 | H292 | 108.1° | 109.4° |
| C37 | C29 | H291 | 107.1° | 109.5° |
| C37 | C29 | H292 | 108.1° | 109.5° |
| C29 | C37 | C38 | 112.6° | 109.5° |
| C29 | C37 | C41 | 112.2° | 109.6° |
| C29 | C37 | H37 | 104.9° | 109.6° |
| H291 | C29 | H292 | 112.8° | 109.5° |
| C33 | C30 | N39 | 121.3° | 120.9° |
| C33 | C30 | H30 | 119.4° | 119.5° |
| C30 | C33 | C32 | 119.4° | 119.0° |
| C30 | C33 | H33 | 120.3° | 120.5° |
| N39 | C30 | H30 | 119.3° | 119.6° |
| C30 | N39 | C40 | 121.6° | 121.9° |
| C32 | N31 | C34 | 123.1° | 106.7° |
| C32 | N31 | C36 | 121.9° | 106.7° |
| N31 | C32 | C33 | 121.4° | 120.8° |
| N31 | C32 | C35 | 121.6° | 120.9° |
| C34 | N31 | C36 | 115.1° | 107.3° |
| N31 | C34 | C38 | 121.1° | 109.8° |
| N31 | C34 | H341 | 103.1° | 109.5° |
| N31 | C34 | H342 | 105.8° | 109.4° |
| N31 | C36 | C41 | 121.2° | 109.7° |
| N31 | C36 | H361 | 103.0° | 109.4° |
| N31 | C36 | H362 | 105.7° | 109.4° |
| C33 | C32 | C35 | 117.0° | 118.3° |
| C32 | C33 | H33 | 120.3° | 120.5° |
| C32 | C35 | C40 | 119.5° | 119.1° |
| C32 | C35 | H35 | 120.3° | 120.5° |
| C38 | C34 | H341 | 103.1° | 109.4° |
| C38 | C34 | H342 | 105.8° | 109.4° |
| C34 | C38 | C37 | 113.5° | 109.2° |
| C34 | C38 | H381 | 107.2° | 109.5° |
| C34 | C38 | H382 | 108.1° | 109.5° |
| H341 | C34 | H342 | 119.1° | 109.4° |
| C40 | C35 | H35 | 120.2° | 120.4° |
| C35 | C40 | N39 | 121.2° | 120.8° |
| C35 | C40 | H40 | 119.4° | 119.6° |
| C41 | C36 | H361 | 103.0° | 109.5° |
| C41 | C36 | H362 | 105.8° | 109.4° |
| C36 | C41 | C37 | 113.7° | 109.2° |
| C36 | C41 | H411 | 107.2° | 109.6° |
| C36 | C41 | H412 | 108.1° | 109.5° |
| H361 | C36 | H362 | 119.2° | 109.4° |
| C38 | C37 | C41 | 107.7° | 108.9° |
| C38 | C37 | H37 | 109.5° | 109.5° |
| C37 | C38 | H381 | 107.2° | 109.6° |
| C37 | C38 | H382 | 108.1° | 109.5° |
| C41 | C37 | H37 | 109.9° | 109.7° |
| C37 | C41 | H411 | 107.1° | 109.5° |
| C37 | C41 | H412 | 108.1° | 109.5° |
| H381 | C38 | H382 | 112.7° | 109.6° |
| N39 | C40 | H40 | 119.4° | 119.6° |
| H411 | C41 | H412 | 112.8° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C1 | N3 | C25 | 152.5° | 179.9° |
| O2 | C1 | N3 | C4 | 64.0° | 5.4° |
| O2 | C1 | N3 | C9 | 140.6° | 174.8° |
| O2 | C1 | C25 | C26 | 53.5° | 94.3° |
| O2 | C1 | C25 | N27 | 76.0° | 25.6° |
| O2 | C1 | C25 | H25 | 167.6° | 145.6° |
| C1 | N3 | C4 | C9 | 156.5° | 179.8° |
| C1 | N3 | C4 | C5 | 95.9° | 117.6° |
| C1 | N3 | C4 | H41 | 144.5° | 122.3° |
| C1 | N3 | C4 | H42 | 24.1° | 2.4° |
| C1 | N3 | C9 | C10 | 90.9° | 117.7° |
| C1 | N3 | C9 | H91 | 28.8° | 2.5° |
| C1 | N3 | C9 | H92 | 149.1° | 122.4° |
| N3 | C1 | C25 | C26 | 152.5° | 85.8° |
| N3 | C1 | C25 | N27 | 78.0° | 154.2° |
| N3 | C1 | C25 | H25 | 38.3° | 34.2° |
| C25 | C1 | N3 | C4 | 143.5° | 174.5° |
| C25 | C1 | N3 | C9 | 11.9° | 5.3° |
| C1 | C25 | C26 | N24 | 71.9° | 177.1° |
| C1 | C25 | C26 | N27 | 129.3° | 120.0° |
| C1 | C25 | C26 | H25 | 114.4° | 120.0° |
| C1 | C25 | N27 | H25 | 114.9° | 120.0° |
| C1 | C25 | C26 | H261 | 169.5° | 62.9° |
| C1 | C25 | C26 | H262 | 48.1° | 57.2° |
| C1 | C25 | N27 | C29 | 78.7° | 85.0° |
| C1 | C25 | N27 | H27 | 161.3° | 28.7° |
| N3 | C4 | C5 | H41 | 119.6° | 120.0° |
| N3 | C4 | C5 | H42 | 120.0° | 120.0° |
| N3 | C4 | H41 | H42 | 119.7° | 120.0° |
| N3 | C4 | C5 | S6 | 58.9° | 59.7° |
| N3 | C4 | C5 | H51 | 178.8° | 179.6° |
| N3 | C4 | C5 | H52 | 61.1° | 60.2° |
| C4 | N3 | C9 | C10 | 65.7° | 62.2° |
| C4 | N3 | C9 | H91 | 174.6° | 177.7° |
| C4 | N3 | C9 | H92 | 54.3° | 57.8° |
| C9 | N3 | C4 | C5 | 60.6° | 62.2° |
| C9 | N3 | C4 | H41 | 59.0° | 57.8° |
| C9 | N3 | C4 | H42 | 179.4° | 177.8° |
| N3 | C9 | C10 | S6 | 66.8° | 59.4° |
| N3 | C9 | C10 | H91 | 119.7° | 120.2° |
| N3 | C9 | C10 | H92 | 120.0° | 119.8° |
| N3 | C9 | H91 | H92 | 119.8° | 119.7° |
| N3 | C9 | C10 | H101 | 172.0° | 179.5° |
| N3 | C9 | C10 | H102 | 53.2° | 60.4° |
| C5 | C4 | H41 | H42 | 119.7° | 120.0° |
| C4 | C5 | S6 | H51 | 119.9° | 119.9° |
| C4 | C5 | S6 | H52 | 120.0° | 120.0° |
| C4 | C5 | H51 | H52 | 119.9° | 120.1° |
| C4 | C5 | S6 | O7 | 57.0° | 171.9° |
| C4 | C5 | S6 | O8 | 179.2° | 55.9° |
| C4 | C5 | S6 | C10 | 59.0° | 58.0° |
| H41 | C4 | C5 | S6 | 60.8° | 60.4° |
| H41 | C4 | C5 | H51 | 59.1° | 59.6° |
| H41 | C4 | C5 | H52 | 179.2° | 179.7° |
| H42 | C4 | C5 | S6 | 178.9° | 179.6° |
| H42 | C4 | C5 | H51 | 61.2° | 60.4° |
| H42 | C4 | C5 | H52 | 58.9° | 59.7° |
| S6 | C5 | H51 | H52 | 119.9° | 120.1° |
| C5 | S6 | O7 | O8 | 125.0° | 126.3° |
| C5 | S6 | O7 | C10 | 110.3° | 107.3° |
| C5 | S6 | O8 | C10 | 111.3° | 107.3° |
| C5 | S6 | C10 | C9 | 61.4° | 57.8° |
| C5 | S6 | C10 | H101 | 177.3° | 177.9° |
| C5 | S6 | C10 | H102 | 58.6° | 61.9° |
| H51 | C5 | S6 | O7 | 62.9° | 68.2° |
| H51 | C5 | S6 | O8 | 61.0° | 64.0° |
| H51 | C5 | S6 | C10 | 178.9° | 177.9° |
| H52 | C5 | S6 | O7 | 177.0° | 51.9° |
| H52 | C5 | S6 | O8 | 59.1° | 175.9° |
| H52 | C5 | S6 | C10 | 61.0° | 62.0° |
| O7 | S6 | O8 | C10 | 121.9° | 126.4° |
| O7 | S6 | C10 | C9 | 58.4° | 171.7° |
| O7 | S6 | C10 | H101 | 62.8° | 68.2° |
| O7 | S6 | C10 | H102 | 178.4° | 51.9° |
| O8 | S6 | C10 | C9 | 179.6° | 56.0° |
| O8 | S6 | C10 | H101 | 59.1° | 64.0° |
| O8 | S6 | C10 | H102 | 59.6° | 175.8° |
| S6 | C10 | C9 | H101 | 121.2° | 120.1° |
| S6 | C10 | C9 | H102 | 120.0° | 119.8° |
| S6 | C10 | C9 | H91 | 173.5° | 179.7° |
| S6 | C10 | C9 | H92 | 53.2° | 60.4° |
| S6 | C10 | H101 | H102 | 120.8° | 120.1° |
| C10 | C9 | H91 | H92 | 119.8° | 119.9° |
| C9 | C10 | H101 | H102 | 120.8° | 120.0° |
| H91 | C9 | C10 | H101 | 52.3° | 60.3° |
| H91 | C9 | C10 | H102 | 66.5° | 59.8° |
| H92 | C9 | C10 | H101 | 68.0° | 59.7° |
| H92 | C9 | C10 | H102 | 173.2° | 179.8° |
| C12 | C11 | C16 | H11 | 180.0° | 179.9° |
| C11 | C12 | C15 | S22 | 179.8° | 180.0° |
| C12 | C11 | C16 | C13 | 0.0° | 0.0° |
| C11 | C12 | C15 | C14 | 0.1° | 0.0° |
| C11 | C12 | C15 | H15 | 179.9° | 180.0° |
| C12 | C11 | C16 | C17 | 179.9° | 180.0° |
| C11 | C12 | S22 | O23 | 31.6° | 157.4° |
| C11 | C12 | S22 | N24 | 153.3° | 90.0° |
| C11 | C12 | S22 | O28 | 90.1° | 22.6° |
| C16 | C11 | C12 | C15 | 0.0° | 0.0° |
| C16 | C11 | C12 | S22 | 179.8° | 180.0° |
| C11 | C16 | C13 | C14 | 0.1° | 0.1° |
| C11 | C16 | C13 | C17 | 179.9° | 180.0° |
| C11 | C16 | C13 | C18 | 179.9° | 179.7° |
| C11 | C16 | C17 | C19 | 179.8° | 180.0° |
| C11 | C16 | C17 | H17 | 0.2° | 0.0° |
| H11 | C11 | C12 | C15 | 180.0° | 179.9° |
| H11 | C11 | C12 | S22 | 0.2° | 0.1° |
| H11 | C11 | C16 | C13 | 180.0° | 180.0° |
| H11 | C11 | C16 | C17 | 0.1° | 0.1° |
| C12 | C15 | C14 | C13 | 0.1° | 0.1° |
| C12 | C15 | C14 | H15 | 180.0° | 180.0° |
| C12 | C15 | C14 | H14 | 179.9° | 180.0° |
| C15 | C12 | S22 | O23 | 148.6° | 22.6° |
| C15 | C12 | S22 | N24 | 26.9° | 90.0° |
| C15 | C12 | S22 | O28 | 89.7° | 157.4° |
| S22 | C12 | C15 | C14 | 179.9° | 180.0° |
| S22 | C12 | C15 | H15 | 0.1° | 0.0° |
| C12 | S22 | O23 | N24 | 119.3° | 113.8° |
| C12 | S22 | O23 | O28 | 122.8° | 123.1° |
| C12 | S22 | N24 | O28 | 119.2° | 112.6° |
| C12 | S22 | N24 | C26 | 79.8° | 65.0° |
| C12 | S22 | N24 | H24 | 160.2° | 115.0° |
| C14 | C13 | C16 | C18 | 180.0° | 179.8° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | H15 | 179.9° | 180.0° |
| C14 | C13 | C16 | C17 | 179.9° | 180.0° |
| C14 | C13 | C18 | C20 | 179.8° | 179.7° |
| C14 | C13 | C18 | H18 | 0.2° | 0.0° |
| C16 | C13 | C14 | C15 | 0.1° | 0.1° |
| C16 | C13 | C14 | H14 | 179.9° | 180.0° |
| C13 | C16 | C17 | C19 | 0.0° | 0.0° |
| C13 | C16 | C17 | H17 | 180.0° | 180.0° |
| C16 | C13 | C18 | C20 | 0.2° | 0.5° |
| C16 | C13 | C18 | H18 | 179.8° | 179.7° |
| C18 | C13 | C14 | C15 | 179.9° | 179.7° |
| C18 | C13 | C14 | H14 | 0.1° | 0.3° |
| C18 | C13 | C16 | C17 | 0.1° | 0.3° |
| C13 | C18 | C20 | H18 | 180.0° | 179.8° |
| C13 | C18 | C20 | C19 | 0.2° | 0.5° |
| C13 | C18 | C20 | CL21 | 180.0° | 179.7° |
| H14 | C14 | C15 | H15 | 0.1° | 0.0° |
| C16 | C17 | C19 | H17 | 180.0° | 179.9° |
| C16 | C17 | C19 | C20 | 0.1° | 0.0° |
| C16 | C17 | C19 | H19 | 180.0° | 180.0° |
| C17 | C19 | C20 | C18 | 0.0° | 0.3° |
| C17 | C19 | C20 | H19 | 180.0° | 180.0° |
| C17 | C19 | C20 | CL21 | 179.9° | 180.0° |
| H17 | C17 | C19 | C20 | 180.0° | 180.0° |
| H17 | C17 | C19 | H19 | 0.0° | 0.1° |
| C18 | C20 | C19 | CL21 | 179.8° | 179.7° |
| C18 | C20 | C19 | H19 | 179.9° | 179.8° |
| H18 | C18 | C20 | C19 | 179.8° | 179.7° |
| H18 | C18 | C20 | CL21 | 0.0° | 0.0° |
| H19 | C19 | C20 | CL21 | 0.1° | 0.0° |
| O23 | S22 | N24 | O28 | 119.0° | 134.8° |
| O23 | S22 | N24 | C26 | 42.0° | 47.6° |
| O23 | S22 | N24 | H24 | 78.0° | 132.4° |
| S22 | N24 | C26 | H24 | 120.0° | 180.0° |
| S22 | N24 | C26 | C25 | 143.3° | 165.0° |
| S22 | N24 | C26 | H261 | 98.1° | 75.0° |
| S22 | N24 | C26 | H262 | 23.3° | 45.0° |
| O28 | S22 | N24 | C26 | 161.0° | 177.6° |
| O28 | S22 | N24 | H24 | 41.0° | 2.4° |
| N24 | C26 | C25 | H261 | 118.6° | 120.0° |
| N24 | C26 | C25 | H262 | 120.0° | 120.0° |
| N24 | C26 | C25 | N27 | 158.8° | 57.2° |
| N24 | C26 | C25 | H25 | 42.5° | 62.9° |
| N24 | C26 | H261 | H262 | 119.1° | 120.0° |
| H24 | N24 | C26 | C25 | 96.7° | 15.0° |
| H24 | N24 | C26 | H261 | 22.0° | 105.0° |
| H24 | N24 | C26 | H262 | 143.4° | 135.0° |
| C26 | C25 | N27 | H25 | 114.6° | 120.1° |
| C25 | C26 | H261 | H262 | 119.1° | 120.0° |
| C26 | C25 | N27 | C29 | 51.9° | 155.0° |
| C26 | C25 | N27 | H27 | 68.1° | 91.2° |
| N27 | C25 | C26 | H261 | 40.2° | 177.2° |
| N27 | C25 | C26 | H262 | 81.2° | 62.8° |
| C25 | N27 | C29 | H27 | 120.0° | 113.8° |
| C25 | N27 | C29 | C37 | 118.3° | 180.0° |
| C25 | N27 | C29 | H291 | 123.5° | 60.0° |
| C25 | N27 | C29 | H292 | 1.7° | 60.0° |
| H25 | C25 | C26 | H261 | 76.1° | 57.1° |
| H25 | C25 | C26 | H262 | 162.5° | 177.2° |
| H25 | C25 | N27 | C29 | 166.4° | 35.0° |
| H25 | C25 | N27 | H27 | 46.4° | 148.7° |
| N27 | C29 | C37 | H291 | 118.2° | 120.0° |
| N27 | C29 | C37 | H292 | 120.0° | 120.0° |
| N27 | C29 | H291 | H292 | 118.8° | 120.0° |
| N27 | C29 | C37 | C38 | 61.3° | 175.0° |
| N27 | C29 | C37 | C41 | 60.4° | 65.6° |
| N27 | C29 | C37 | H37 | 179.7° | 54.8° |
| H27 | N27 | C29 | C37 | 121.7° | 66.2° |
| H27 | N27 | C29 | H291 | 3.5° | 173.8° |
| H27 | N27 | C29 | H292 | 118.3° | 53.8° |
| C37 | C29 | H291 | H292 | 118.9° | 120.0° |
| C29 | C37 | C38 | C34 | 179.4° | 175.4° |
| C29 | C37 | C41 | C36 | 179.3° | 175.4° |
| C29 | C37 | C38 | C41 | 124.2° | 119.8° |
| C29 | C37 | C38 | H37 | 116.2° | 120.2° |
| C29 | C37 | C41 | H37 | 116.3° | 120.3° |
| C29 | C37 | C38 | H381 | 61.2° | 64.7° |
| C29 | C37 | C38 | H382 | 60.6° | 55.5° |
| C29 | C37 | C41 | H411 | 62.6° | 55.5° |
| C29 | C37 | C41 | H412 | 59.3° | 64.7° |
| H291 | C29 | C37 | C38 | 56.8° | 55.0° |
| H291 | C29 | C37 | C41 | 178.5° | 174.5° |
| H291 | C29 | C37 | H37 | 62.2° | 65.2° |
| H292 | C29 | C37 | C38 | 178.7° | 65.0° |
| H292 | C29 | C37 | C41 | 59.6° | 54.4° |
| H292 | C29 | C37 | H37 | 59.7° | 174.8° |
| C33 | C30 | N39 | H30 | 180.0° | 180.0° |
| C30 | C33 | C32 | N31 | 179.9° | 180.0° |
| C30 | C33 | C32 | H33 | 180.0° | 180.0° |
| C30 | C33 | C32 | C35 | 0.1° | 0.3° |
| C33 | C30 | N39 | C40 | 0.1° | 0.0° |
| N39 | C30 | C33 | C32 | 0.0° | 0.0° |
| N39 | C30 | C33 | H33 | 180.0° | 180.0° |
| C30 | N39 | C40 | C35 | 0.0° | 0.3° |
| C30 | N39 | C40 | H40 | 180.0° | 180.0° |
| H30 | C30 | C33 | C32 | 180.0° | 180.0° |
| H30 | C30 | C33 | H33 | 0.0° | 0.0° |
| H30 | C30 | N39 | C40 | 179.9° | 180.0° |
| C32 | N31 | C34 | C36 | 179.7° | 114.0° |
| N31 | C32 | C33 | C35 | 179.8° | 179.8° |
| N31 | C32 | C33 | H33 | 0.1° | 0.1° |
| C32 | N31 | C34 | C38 | 179.5° | 179.7° |
| C32 | N31 | C34 | H341 | 65.2° | 59.6° |
| C32 | N31 | C34 | H342 | 60.5° | 60.2° |
| N31 | C32 | C35 | C40 | 180.0° | 179.7° |
| N31 | C32 | C35 | H35 | 0.0° | 0.3° |
| C32 | N31 | C36 | C41 | 179.3° | 179.7° |
| C32 | N31 | C36 | H361 | 66.5° | 59.6° |
| C32 | N31 | C36 | H362 | 59.3° | 60.2° |
| C34 | N31 | C32 | C33 | 179.6° | 180.0° |
| C34 | N31 | C32 | C35 | 0.2° | 0.2° |
| N31 | C34 | C38 | H341 | 114.3° | 120.1° |
| N31 | C34 | C38 | H342 | 120.0° | 120.1° |
| N31 | C34 | H341 | H342 | 116.7° | 119.8° |
| C34 | N31 | C36 | C41 | 0.4° | 65.7° |
| C34 | N31 | C36 | H361 | 113.8° | 54.4° |
| C34 | N31 | C36 | H362 | 120.4° | 174.2° |
| N31 | C34 | C38 | C37 | 29.4° | 61.4° |
| N31 | C34 | C38 | H381 | 147.6° | 178.7° |
| N31 | C34 | C38 | H382 | 90.6° | 58.5° |
| C36 | N31 | C32 | C33 | 0.1° | 65.5° |
| C36 | N31 | C32 | C35 | 179.9° | 114.2° |
| C36 | N31 | C34 | C38 | 0.2° | 65.7° |
| C36 | N31 | C34 | H341 | 114.5° | 54.5° |
| C36 | N31 | C34 | H342 | 119.8° | 174.3° |
| N31 | C36 | C41 | H361 | 114.2° | 120.1° |
| N31 | C36 | C41 | H362 | 120.0° | 120.0° |
| N31 | C36 | H361 | H362 | 116.6° | 119.8° |
| N31 | C36 | C41 | C37 | 29.1° | 61.4° |
| N31 | C36 | C41 | H411 | 89.0° | 58.5° |
| N31 | C36 | C41 | H412 | 149.1° | 178.7° |
| C33 | C32 | C35 | C40 | 0.2° | 0.5° |
| C33 | C32 | C35 | H35 | 179.8° | 180.0° |
| C35 | C32 | C33 | H33 | 179.9° | 179.7° |
| C32 | C35 | C40 | H35 | 180.0° | 179.5° |
| C32 | C35 | C40 | N39 | 0.1° | 0.5° |
| C32 | C35 | C40 | H40 | 179.9° | 179.7° |
| C38 | C34 | H341 | H342 | 116.6° | 119.9° |
| C34 | C38 | C37 | H381 | 118.2° | 119.9° |
| C34 | C38 | C37 | H382 | 120.0° | 119.9° |
| C34 | C38 | C37 | C41 | 56.4° | 55.6° |
| C34 | C38 | C37 | H37 | 63.2° | 64.3° |
| C34 | C38 | H381 | H382 | 118.9° | 120.1° |
| H341 | C34 | C38 | C37 | 84.9° | 58.7° |
| H341 | C34 | C38 | H381 | 33.3° | 61.2° |
| H341 | C34 | C38 | H382 | 155.1° | 178.6° |
| H342 | C34 | C38 | C37 | 149.3° | 178.5° |
| H342 | C34 | C38 | H381 | 92.4° | 58.6° |
| H342 | C34 | C38 | H382 | 29.3° | 61.5° |
| C35 | C40 | N39 | H40 | 180.0° | 179.8° |
| H35 | C35 | C40 | N39 | 179.9° | 180.0° |
| H35 | C35 | C40 | H40 | 0.1° | 0.2° |
| C41 | C36 | H361 | H362 | 116.6° | 119.9° |
| C36 | C41 | C37 | C38 | 56.3° | 55.6° |
| C36 | C41 | C37 | H411 | 118.2° | 120.0° |
| C36 | C41 | C37 | H412 | 120.0° | 119.9° |
| C36 | C41 | C37 | H37 | 63.0° | 64.3° |
| C36 | C41 | H411 | H412 | 118.8° | 120.1° |
| H361 | C36 | C41 | C37 | 143.3° | 58.7° |
| H361 | C36 | C41 | H411 | 25.2° | 178.6° |
| H361 | C36 | C41 | H412 | 96.7° | 61.2° |
| H362 | C36 | C41 | C37 | 90.9° | 178.6° |
| H362 | C36 | C41 | H411 | 150.9° | 61.5° |
| H362 | C36 | C41 | H412 | 29.1° | 58.7° |
| C38 | C37 | C41 | H37 | 119.3° | 119.9° |
| C37 | C38 | H381 | H382 | 118.9° | 120.2° |
| C38 | C37 | C41 | H411 | 61.9° | 64.4° |
| C38 | C37 | C41 | H412 | 176.3° | 175.5° |
| C41 | C37 | C38 | H381 | 174.6° | 175.5° |
| C41 | C37 | C38 | H382 | 63.6° | 64.3° |
| C37 | C41 | H411 | H412 | 118.8° | 120.1° |
| H37 | C37 | C38 | H381 | 55.1° | 55.5° |
| H37 | C37 | C38 | H382 | 176.8° | 175.7° |
| H37 | C37 | C41 | H411 | 178.8° | 175.8° |
| H37 | C37 | C41 | H412 | 57.0° | 55.6° |
