SMR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C1 | sing | 1.53Å | 1.56Å | |
| O6 | C1 | sing | 1.43Å | 1.45Å | |
| C1 | C5 | sing | 1.53Å | 1.54Å | |
| C1 | C2 | sing | 1.53Å | 1.56Å | |
| C2 | C3 | sing | 1.53Å | 1.56Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C3 | C4 | sing | 1.53Å | 1.55Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| N39 | C4 | sing | 1.47Å | 1.51Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C5 | N39 | sing | 1.47Å | 1.51Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C7 | O6 | sing | 1.36Å | 1.39Å | |
| C8 | C7 | doub | 1.38Å | 1.42Å | Aromatic |
| C11 | C7 | sing | 1.40Å | 1.43Å | Aromatic |
| C14 | C8 | sing | 1.40Å | 1.42Å | Aromatic |
| C8 | C9 | sing | 1.51Å | 1.54Å | |
| C9 | C10 | sing | 1.53Å | 1.56Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C12 | C11 | doub | 1.36Å | 1.42Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | C12 | sing | 1.39Å | 1.42Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| N15 | C13 | sing | 1.37Å | 1.37Å | Aromatic |
| C13 | C14 | doub | 1.41Å | 1.39Å | Aromatic |
| C17 | C14 | sing | 1.46Å | 1.43Å | Aromatic |
| N16 | N15 | sing | 1.40Å | 1.39Å | Aromatic |
| N16 | C17 | doub | 1.30Å | 1.33Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | C18 | sing | 1.53Å | 1.55Å | |
| N39 | C18 | sing | 1.47Å | 1.49Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| O21 | C19 | sing | 1.43Å | 1.45Å | |
| C19 | C20 | sing | 1.53Å | 1.56Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| N22 | C20 | sing | 1.46Å | 1.51Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| O21 | HO21 | sing | 0.97Å | 0.95Å | |
| S36 | N22 | sing | 1.66Å | 1.79Å | |
| N22 | C23 | sing | 1.46Å | 1.50Å | |
| C24 | C23 | sing | 1.53Å | 1.55Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H23A | sing | 1.09Å | 1.10Å | |
| O33 | C24 | sing | 1.43Å | 1.44Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C24 | H24A | sing | 1.09Å | 1.10Å | |
| C26 | C25 | doub | 1.38Å | 1.42Å | Aromatic |
| C25 | S36 | sing | 1.76Å | 1.84Å | |
| C25 | C30 | sing | 1.38Å | 1.42Å | Aromatic |
| C32 | C26 | sing | 1.51Å | 1.52Å | |
| C27 | C26 | sing | 1.38Å | 1.41Å | Aromatic |
| C27 | C28 | doub | 1.38Å | 1.41Å | Aromatic |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C28 | C29 | sing | 1.38Å | 1.41Å | Aromatic |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C29 | C30 | doub | 1.38Å | 1.41Å | Aromatic |
| C29 | H29 | sing | 1.08Å | 1.08Å | |
| C30 | C31 | sing | 1.51Å | 1.52Å | |
| C31 | H31 | sing | 1.09Å | 1.10Å | |
| C31 | H31A | sing | 1.09Å | 1.10Å | |
| C31 | H31B | sing | 1.09Å | 1.10Å | |
| C32 | H32 | sing | 1.09Å | 1.10Å | |
| C32 | H32A | sing | 1.09Å | 1.10Å | |
| C32 | H32B | sing | 1.09Å | 1.10Å | |
| O33 | C35 | sing | 1.43Å | 1.43Å | |
| C34 | C35 | sing | 1.53Å | 1.55Å | |
| C34 | H34 | sing | 1.09Å | 1.10Å | |
| C34 | H34A | sing | 1.09Å | 1.10Å | |
| C34 | H34B | sing | 1.09Å | 1.10Å | |
| C35 | H35 | sing | 1.09Å | 1.10Å | |
| C35 | H35A | sing | 1.09Å | 1.10Å | |
| O38 | S36 | doub | 1.42Å | 1.47Å | |
| S36 | O37 | doub | 1.42Å | 1.48Å | |
| N15 | HN15 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C1 | O6 | 106.8° | 108.6° |
| C10 | C1 | C5 | 112.3° | 109.6° |
| C10 | C1 | C2 | 110.1° | 109.4° |
| C1 | C10 | C9 | 108.8° | 108.3° |
| C1 | C10 | H10 | 109.7° | 109.7° |
| C1 | C10 | H10A | 109.7° | 109.7° |
| O6 | C1 | C5 | 106.3° | 109.9° |
| O6 | C1 | C2 | 109.9° | 109.8° |
| C1 | O6 | C7 | 118.3° | 118.2° |
| C5 | C1 | C2 | 111.3° | 109.5° |
| C1 | C5 | N39 | 110.8° | 109.6° |
| C1 | C5 | H5 | 109.0° | 109.4° |
| C1 | C5 | H5A | 109.0° | 109.4° |
| C1 | C2 | C3 | 112.7° | 109.2° |
| C1 | C2 | H2 | 108.4° | 109.6° |
| C1 | C2 | H2A | 108.4° | 109.5° |
| C3 | C2 | H2 | 108.4° | 109.5° |
| C3 | C2 | H2A | 108.4° | 109.5° |
| C2 | C3 | C4 | 109.9° | 109.2° |
| C2 | C3 | H3 | 109.3° | 109.6° |
| C2 | C3 | H3A | 109.3° | 109.5° |
| H2 | C2 | H2A | 110.5° | 109.6° |
| C4 | C3 | H3 | 109.3° | 109.5° |
| C4 | C3 | H3A | 109.3° | 109.5° |
| C3 | C4 | N39 | 114.5° | 109.6° |
| C3 | C4 | H4 | 107.9° | 109.4° |
| C3 | C4 | H4A | 107.8° | 109.5° |
| H3 | C3 | H3A | 109.6° | 109.6° |
| N39 | C4 | H4 | 107.9° | 109.4° |
| N39 | C4 | H4A | 107.8° | 109.4° |
| C4 | N39 | C5 | 113.8° | 111.2° |
| C4 | N39 | C18 | 111.3° | 111.0° |
| H4 | C4 | H4A | 111.0° | 109.5° |
| N39 | C5 | H5 | 109.0° | 109.5° |
| N39 | C5 | H5A | 109.0° | 109.5° |
| C5 | N39 | C18 | 112.9° | 111.0° |
| H5 | C5 | H5A | 109.9° | 109.5° |
| O6 | C7 | C8 | 119.6° | 121.7° |
| O6 | C7 | C11 | 118.9° | 118.2° |
| C8 | C7 | C11 | 121.5° | 120.0° |
| C7 | C8 | C14 | 116.8° | 119.5° |
| C7 | C8 | C9 | 121.0° | 121.5° |
| C7 | C11 | C12 | 121.5° | 121.1° |
| C7 | C11 | H11 | 119.3° | 119.4° |
| C14 | C8 | C9 | 122.2° | 119.0° |
| C8 | C14 | C13 | 120.8° | 119.9° |
| C8 | C14 | C17 | 131.5° | 133.7° |
| C8 | C9 | C10 | 112.4° | 109.8° |
| C8 | C9 | H9 | 108.5° | 109.4° |
| C8 | C9 | H9A | 108.5° | 109.5° |
| C10 | C9 | H9 | 108.5° | 109.4° |
| C10 | C9 | H9A | 108.5° | 109.4° |
| C9 | C10 | H10 | 109.7° | 109.7° |
| C9 | C10 | H10A | 109.7° | 109.7° |
| H9 | C9 | H9A | 110.4° | 109.3° |
| H10 | C10 | H10A | 109.2° | 109.7° |
| C12 | C11 | H11 | 119.2° | 119.5° |
| C11 | C12 | C13 | 115.7° | 120.0° |
| C11 | C12 | H12 | 122.2° | 120.0° |
| C13 | C12 | H12 | 122.1° | 120.0° |
| C12 | C13 | N15 | 129.2° | 133.8° |
| C12 | C13 | C14 | 123.7° | 119.5° |
| N15 | C13 | C14 | 107.1° | 106.7° |
| C13 | N15 | N16 | 108.3° | 109.1° |
| C13 | N15 | HN15 | 125.8° | 125.5° |
| C13 | C14 | C17 | 107.6° | 106.4° |
| C14 | C17 | N16 | 106.6° | 107.8° |
| C14 | C17 | H17 | 126.7° | 126.1° |
| N15 | N16 | C17 | 110.3° | 110.1° |
| N16 | N15 | HN15 | 125.9° | 125.5° |
| N16 | C17 | H17 | 126.7° | 126.1° |
| C19 | C18 | N39 | 112.8° | 109.5° |
| C19 | C18 | H18 | 108.3° | 109.4° |
| C19 | C18 | H18A | 108.4° | 109.5° |
| C18 | C19 | O21 | 106.8° | 109.5° |
| C18 | C19 | C20 | 110.2° | 109.5° |
| C18 | C19 | H19 | 112.0° | 109.4° |
| N39 | C18 | H18 | 108.4° | 109.5° |
| N39 | C18 | H18A | 108.4° | 109.5° |
| H18 | C18 | H18A | 110.6° | 109.5° |
| O21 | C19 | C20 | 113.1° | 109.5° |
| O21 | C19 | H19 | 109.1° | 109.5° |
| C19 | O21 | HO21 | 109.5° | 114.0° |
| C20 | C19 | H19 | 105.7° | 109.5° |
| C19 | C20 | N22 | 118.7° | 109.4° |
| C19 | C20 | H20 | 106.5° | 109.5° |
| C19 | C20 | H20A | 106.5° | 109.5° |
| N22 | C20 | H20 | 106.5° | 109.5° |
| N22 | C20 | H20A | 106.5° | 109.5° |
| C20 | N22 | S36 | 120.6° | 120.0° |
| C20 | N22 | C23 | 109.1° | 120.0° |
| H20 | C20 | H20A | 112.3° | 109.5° |
| S36 | N22 | C23 | 118.4° | 120.0° |
| N22 | S36 | C25 | 103.7° | 107.2° |
| N22 | S36 | O38 | 109.6° | 106.4° |
| N22 | S36 | O37 | 106.0° | 106.4° |
| N22 | C23 | C24 | 115.1° | 109.5° |
| N22 | C23 | H23 | 107.7° | 109.5° |
| N22 | C23 | H23A | 107.7° | 109.5° |
| C24 | C23 | H23 | 107.6° | 109.4° |
| C24 | C23 | H23A | 107.7° | 109.4° |
| C23 | C24 | O33 | 110.5° | 109.5° |
| C23 | C24 | H24 | 109.1° | 109.5° |
| C23 | C24 | H24A | 109.1° | 109.4° |
| H23 | C23 | H23A | 111.2° | 109.5° |
| O33 | C24 | H24 | 109.2° | 109.5° |
| O33 | C24 | H24A | 109.2° | 109.4° |
| C24 | O33 | C35 | 115.6° | 114.0° |
| H24 | C24 | H24A | 109.8° | 109.5° |
| C26 | C25 | S36 | 118.1° | 120.0° |
| C26 | C25 | C30 | 119.6° | 120.0° |
| C25 | C26 | C32 | 121.6° | 120.0° |
| C25 | C26 | C27 | 120.3° | 120.0° |
| S36 | C25 | C30 | 122.3° | 120.0° |
| C25 | S36 | O38 | 109.8° | 106.4° |
| C25 | S36 | O37 | 111.5° | 106.4° |
| C25 | C30 | C29 | 119.8° | 120.0° |
| C25 | C30 | C31 | 123.1° | 120.0° |
| C32 | C26 | C27 | 118.1° | 120.0° |
| C26 | C32 | H32 | 109.5° | 109.5° |
| C26 | C32 | H32A | 109.4° | 109.4° |
| C26 | C32 | H32B | 109.4° | 109.4° |
| C26 | C27 | C28 | 119.5° | 120.0° |
| C26 | C27 | H27 | 120.2° | 120.0° |
| C28 | C27 | H27 | 120.2° | 120.0° |
| C27 | C28 | C29 | 120.7° | 120.0° |
| C27 | C28 | H28 | 119.7° | 120.0° |
| C29 | C28 | H28 | 119.6° | 120.0° |
| C28 | C29 | C30 | 120.0° | 120.0° |
| C28 | C29 | H29 | 120.0° | 120.0° |
| C30 | C29 | H29 | 120.0° | 120.0° |
| C29 | C30 | C31 | 117.1° | 120.0° |
| C30 | C31 | H31 | 109.5° | 109.5° |
| C30 | C31 | H31A | 109.4° | 109.4° |
| C30 | C31 | H31B | 109.5° | 109.5° |
| H31 | C31 | H31A | 109.5° | 109.4° |
| H31 | C31 | H31B | 109.4° | 109.5° |
| H31A | C31 | H31B | 109.5° | 109.5° |
| H32 | C32 | H32A | 109.4° | 109.5° |
| H32 | C32 | H32B | 109.5° | 109.5° |
| H32A | C32 | H32B | 109.5° | 109.5° |
| O33 | C35 | C34 | 110.2° | 109.5° |
| O33 | C35 | H35 | 109.2° | 109.5° |
| O33 | C35 | H35A | 109.2° | 109.6° |
| C35 | C34 | H34 | 109.5° | 109.4° |
| C35 | C34 | H34A | 109.5° | 109.4° |
| C35 | C34 | H34B | 109.5° | 109.5° |
| C34 | C35 | H35 | 109.2° | 109.4° |
| C34 | C35 | H35A | 109.2° | 109.4° |
| H34 | C34 | H34A | 109.5° | 109.5° |
| H34 | C34 | H34B | 109.5° | 109.5° |
| H34A | C34 | H34B | 109.5° | 109.5° |
| H35 | C35 | H35A | 109.7° | 109.4° |
| O38 | S36 | O37 | 115.5° | 123.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C1 | O6 | C5 | 120.1° | 119.8° |
| C10 | C1 | O6 | C2 | 119.4° | 119.6° |
| C10 | C1 | C5 | C2 | 123.9° | 120.0° |
| C10 | C1 | C2 | C3 | 179.7° | 177.5° |
| C10 | C1 | C2 | H2 | 59.7° | 57.6° |
| C10 | C1 | C2 | H2A | 60.2° | 62.6° |
| C10 | C1 | C5 | N39 | 178.9° | 178.9° |
| C10 | C1 | C5 | H5 | 61.1° | 61.1° |
| C10 | C1 | C5 | H5A | 58.9° | 58.9° |
| C10 | C1 | O6 | C7 | 57.3° | 48.4° |
| C1 | C10 | C9 | C8 | 40.9° | 48.1° |
| C1 | C10 | C9 | H10 | 120.0° | 119.7° |
| C1 | C10 | C9 | H10A | 120.0° | 119.7° |
| C1 | C10 | C9 | H9 | 160.9° | 72.0° |
| C1 | C10 | C9 | H9A | 79.1° | 168.2° |
| C1 | C10 | H10 | H10A | 120.3° | 120.5° |
| O6 | C1 | C5 | C2 | 119.6° | 120.7° |
| O6 | C1 | C2 | C3 | 62.9° | 63.4° |
| O6 | C1 | C2 | H2 | 177.1° | 176.7° |
| O6 | C1 | C2 | H2A | 57.1° | 56.5° |
| O6 | C1 | C5 | N39 | 64.7° | 61.9° |
| O6 | C1 | C5 | H5 | 55.3° | 58.2° |
| O6 | C1 | C5 | H5A | 175.3° | 178.1° |
| C1 | O6 | C7 | C8 | 25.4° | 16.8° |
| C1 | O6 | C7 | C11 | 154.8° | 163.3° |
| O6 | C1 | C10 | C9 | 63.5° | 64.0° |
| O6 | C1 | C10 | H10 | 176.5° | 55.7° |
| O6 | C1 | C10 | H10A | 56.5° | 176.3° |
| C5 | C1 | C2 | C3 | 54.6° | 57.4° |
| C5 | C1 | C2 | H2 | 65.4° | 62.5° |
| C5 | C1 | C2 | H2A | 174.6° | 177.3° |
| C1 | C5 | N39 | C4 | 54.4° | 61.5° |
| C1 | C5 | N39 | H5 | 120.0° | 120.0° |
| C1 | C5 | N39 | H5A | 120.0° | 120.0° |
| C1 | C5 | H5 | H5A | 119.5° | 119.9° |
| C5 | C1 | O6 | C7 | 177.4° | 71.4° |
| C5 | C1 | C10 | C9 | 179.6° | 56.1° |
| C5 | C1 | C10 | H10 | 60.4° | 175.8° |
| C5 | C1 | C10 | H10A | 59.6° | 63.6° |
| C1 | C5 | N39 | C18 | 177.5° | 174.4° |
| C1 | C2 | C3 | H2 | 120.0° | 120.0° |
| C1 | C2 | C3 | H2A | 120.0° | 119.9° |
| C1 | C2 | H2 | H2A | 118.6° | 120.2° |
| C1 | C2 | C3 | C4 | 50.3° | 57.5° |
| C1 | C2 | C3 | H3 | 170.3° | 177.5° |
| C1 | C2 | C3 | H3A | 69.7° | 62.3° |
| C2 | C1 | C5 | N39 | 55.0° | 58.9° |
| C2 | C1 | C5 | H5 | 175.0° | 178.9° |
| C2 | C1 | C5 | H5A | 65.0° | 61.2° |
| C2 | C1 | O6 | C7 | 62.1° | 168.0° |
| C2 | C1 | C10 | C9 | 55.8° | 176.2° |
| C2 | C1 | C10 | H10 | 64.2° | 64.1° |
| C2 | C1 | C10 | H10A | 175.8° | 56.5° |
| C3 | C2 | H2 | H2A | 118.7° | 120.1° |
| C2 | C3 | C4 | H3 | 120.0° | 120.0° |
| C2 | C3 | C4 | H3A | 120.0° | 119.9° |
| C2 | C3 | H3 | H3A | 119.8° | 120.1° |
| C2 | C3 | C4 | N39 | 49.2° | 59.2° |
| C2 | C3 | C4 | H4 | 70.9° | 60.8° |
| C2 | C3 | C4 | H4A | 169.1° | 179.3° |
| H2 | C2 | C3 | C4 | 69.7° | 62.4° |
| H2 | C2 | C3 | H3 | 50.3° | 57.5° |
| H2 | C2 | C3 | H3A | 170.3° | 177.7° |
| H2A | C2 | C3 | C4 | 170.3° | 177.4° |
| H2A | C2 | C3 | H3 | 69.7° | 62.6° |
| H2A | C2 | C3 | H3A | 50.3° | 57.6° |
| C4 | C3 | H3 | H3A | 119.8° | 120.1° |
| C3 | C4 | N39 | H4 | 120.0° | 120.0° |
| C3 | C4 | N39 | H4A | 120.0° | 120.1° |
| C3 | C4 | H4 | H4A | 118.0° | 120.0° |
| C3 | C4 | N39 | C5 | 52.6° | 61.8° |
| C3 | C4 | N39 | C18 | 178.5° | 174.1° |
| H3 | C3 | C4 | N39 | 169.1° | 179.2° |
| H3 | C3 | C4 | H4 | 49.1° | 59.2° |
| H3 | C3 | C4 | H4A | 70.9° | 60.8° |
| H3A | C3 | C4 | N39 | 70.8° | 60.6° |
| H3A | C3 | C4 | H4 | 169.1° | 179.4° |
| H3A | C3 | C4 | H4A | 49.1° | 59.4° |
| N39 | C4 | H4 | H4A | 117.9° | 119.9° |
| C4 | N39 | C5 | C18 | 128.1° | 124.1° |
| C4 | N39 | C5 | H5 | 174.3° | 178.6° |
| C4 | N39 | C5 | H5A | 65.7° | 58.6° |
| C4 | N39 | C18 | C19 | 166.9° | 162.4° |
| C4 | N39 | C18 | H18 | 47.0° | 42.4° |
| C4 | N39 | C18 | H18A | 73.1° | 77.6° |
| H4 | C4 | N39 | C5 | 67.4° | 58.2° |
| H4 | C4 | N39 | C18 | 61.5° | 65.9° |
| H4A | C4 | N39 | C5 | 172.6° | 178.2° |
| H4A | C4 | N39 | C18 | 58.5° | 54.0° |
| N39 | C5 | H5 | H5A | 119.5° | 120.0° |
| C5 | N39 | C18 | C19 | 63.6° | 73.3° |
| C5 | N39 | C18 | H18 | 176.4° | 166.7° |
| C5 | N39 | C18 | H18A | 56.3° | 46.7° |
| H5 | C5 | N39 | C18 | 57.5° | 54.4° |
| H5A | C5 | N39 | C18 | 62.5° | 65.6° |
| O6 | C7 | C8 | C11 | 179.8° | 179.9° |
| O6 | C7 | C8 | C14 | 179.4° | 179.4° |
| O6 | C7 | C8 | C9 | 0.2° | 0.6° |
| O6 | C7 | C11 | C12 | 179.4° | 179.7° |
| O6 | C7 | C11 | H11 | 0.6° | 0.3° |
| C7 | C8 | C14 | C9 | 179.5° | 179.9° |
| C7 | C8 | C9 | C10 | 9.9° | 18.2° |
| C7 | C8 | C9 | H9 | 129.9° | 101.9° |
| C7 | C8 | C9 | H9A | 110.1° | 138.3° |
| C8 | C7 | C11 | C12 | 0.8° | 0.2° |
| C8 | C7 | C11 | H11 | 179.2° | 179.8° |
| C7 | C8 | C14 | C13 | 0.5° | 0.5° |
| C7 | C8 | C14 | C17 | 179.6° | 179.6° |
| C11 | C7 | C8 | C14 | 0.9° | 0.5° |
| C11 | C7 | C8 | C9 | 179.6° | 179.5° |
| C7 | C11 | C12 | H11 | 180.0° | 180.0° |
| C7 | C11 | C12 | C13 | 0.3° | 0.1° |
| C7 | C11 | C12 | H12 | 179.7° | 179.9° |
| C14 | C8 | C9 | C10 | 170.6° | 161.9° |
| C14 | C8 | C9 | H9 | 50.6° | 78.0° |
| C14 | C8 | C9 | H9A | 69.4° | 41.8° |
| C8 | C14 | C13 | C12 | 0.1° | 0.2° |
| C8 | C14 | C13 | N15 | 180.0° | 179.8° |
| C8 | C14 | C13 | C17 | 179.9° | 179.9° |
| C8 | C14 | C17 | N16 | 179.7° | 179.8° |
| C8 | C14 | C17 | H17 | 0.3° | 0.3° |
| C8 | C9 | C10 | H9 | 120.0° | 120.1° |
| C8 | C9 | C10 | H9A | 120.0° | 120.1° |
| C8 | C9 | H9 | H9A | 118.8° | 119.9° |
| C8 | C9 | C10 | H10 | 160.9° | 71.6° |
| C8 | C9 | C10 | H10A | 79.1° | 167.8° |
| C9 | C8 | C14 | C13 | 180.0° | 179.5° |
| C9 | C8 | C14 | C17 | 0.1° | 0.4° |
| C10 | C9 | H9 | H9A | 118.8° | 119.8° |
| C9 | C10 | H10 | H10A | 120.3° | 120.7° |
| H9 | C9 | C10 | H10 | 79.1° | 168.3° |
| H9 | C9 | C10 | H10A | 40.9° | 47.7° |
| H9A | C9 | C10 | H10 | 40.9° | 48.5° |
| H9A | C9 | C10 | H10A | 160.9° | 72.1° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | N15 | 179.9° | 179.9° |
| C11 | C12 | C13 | C14 | 0.0° | 0.1° |
| H11 | C11 | C12 | C13 | 179.7° | 179.9° |
| H11 | C11 | C12 | H12 | 0.3° | 0.1° |
| C12 | C13 | N15 | C14 | 179.9° | 180.0° |
| C12 | C13 | C14 | C17 | 180.0° | 179.9° |
| C12 | C13 | N15 | N16 | 179.7° | 179.9° |
| C12 | C13 | N15 | HN15 | 0.3° | 0.2° |
| H12 | C12 | C13 | N15 | 0.1° | 0.0° |
| H12 | C12 | C13 | C14 | 180.0° | 179.9° |
| N15 | C13 | C14 | C17 | 0.1° | 0.1° |
| C13 | N15 | N16 | HN15 | 180.0° | 179.9° |
| C13 | N15 | N16 | C17 | 0.5° | 0.1° |
| C14 | C13 | N15 | N16 | 0.2° | 0.2° |
| C13 | C14 | C17 | N16 | 0.4° | 0.0° |
| C13 | C14 | C17 | H17 | 179.6° | 179.8° |
| C14 | C13 | N15 | HN15 | 179.7° | 179.8° |
| C14 | C17 | N16 | N15 | 0.6° | 0.1° |
| C14 | C17 | N16 | H17 | 180.0° | 179.9° |
| N15 | N16 | C17 | H17 | 179.4° | 179.9° |
| C17 | N16 | N15 | HN15 | 179.5° | 179.8° |
| C19 | C18 | N39 | H18 | 120.0° | 120.0° |
| C19 | C18 | N39 | H18A | 120.0° | 120.0° |
| C19 | C18 | H18 | H18A | 118.6° | 120.0° |
| C18 | C19 | O21 | C20 | 121.4° | 120.0° |
| C18 | C19 | O21 | H19 | 121.3° | 120.0° |
| C18 | C19 | C20 | H19 | 121.2° | 120.0° |
| C18 | C19 | C20 | N22 | 157.4° | 173.8° |
| C18 | C19 | C20 | H20 | 37.4° | 53.8° |
| C18 | C19 | C20 | H20A | 82.6° | 66.2° |
| C18 | C19 | O21 | HO21 | 180.0° | 61.4° |
| N39 | C18 | H18 | H18A | 118.7° | 120.0° |
| N39 | C18 | C19 | O21 | 41.1° | 55.9° |
| N39 | C18 | C19 | C20 | 164.3° | 175.9° |
| N39 | C18 | C19 | H19 | 78.3° | 64.2° |
| H18 | C18 | C19 | O21 | 78.9° | 64.2° |
| H18 | C18 | C19 | C20 | 44.3° | 55.8° |
| H18 | C18 | C19 | H19 | 161.7° | 175.8° |
| H18A | C18 | C19 | O21 | 161.1° | 175.9° |
| H18A | C18 | C19 | C20 | 75.7° | 64.1° |
| H18A | C18 | C19 | H19 | 41.7° | 55.8° |
| O21 | C19 | C20 | H19 | 119.3° | 120.1° |
| O21 | C19 | C20 | N22 | 83.1° | 66.3° |
| O21 | C19 | C20 | H20 | 156.9° | 173.8° |
| O21 | C19 | C20 | H20A | 36.9° | 53.8° |
| C19 | C20 | N22 | H20 | 120.0° | 119.9° |
| C19 | C20 | N22 | H20A | 120.0° | 120.0° |
| C19 | C20 | H20 | H20A | 116.2° | 120.0° |
| C20 | C19 | O21 | HO21 | 58.6° | 58.6° |
| C19 | C20 | N22 | S36 | 76.1° | 113.8° |
| C19 | C20 | N22 | C23 | 141.8° | 66.3° |
| H19 | C19 | C20 | N22 | 36.2° | 53.8° |
| H19 | C19 | C20 | H20 | 83.8° | 66.2° |
| H19 | C19 | C20 | H20A | 156.2° | 173.8° |
| H19 | C19 | O21 | HO21 | 58.7° | 178.6° |
| N22 | C20 | H20 | H20A | 116.2° | 120.0° |
| C20 | N22 | S36 | C23 | 138.8° | 180.0° |
| C20 | N22 | C23 | C24 | 78.5° | 80.5° |
| C20 | N22 | C23 | H23 | 161.6° | 159.5° |
| C20 | N22 | C23 | H23A | 41.6° | 39.5° |
| C20 | N22 | S36 | C25 | 53.9° | 80.8° |
| C20 | N22 | S36 | O38 | 171.1° | 32.7° |
| C20 | N22 | S36 | O37 | 63.6° | 165.6° |
| H20 | C20 | N22 | S36 | 43.9° | 126.3° |
| H20 | C20 | N22 | C23 | 98.2° | 53.7° |
| H20A | C20 | N22 | S36 | 163.9° | 6.3° |
| H20A | C20 | N22 | C23 | 21.8° | 173.7° |
| S36 | N22 | C23 | C24 | 138.4° | 99.4° |
| S36 | N22 | C23 | H23 | 18.4° | 20.6° |
| S36 | N22 | C23 | H23A | 101.6° | 140.6° |
| N22 | S36 | C25 | C26 | 70.3° | 90.5° |
| N22 | S36 | C25 | O38 | 117.1° | 113.5° |
| N22 | S36 | C25 | O37 | 113.6° | 113.5° |
| N22 | S36 | C25 | C30 | 108.7° | 89.8° |
| N22 | S36 | O38 | O37 | 119.6° | 123.0° |
| N22 | C23 | C24 | H23 | 120.0° | 120.0° |
| N22 | C23 | C24 | H23A | 120.0° | 120.0° |
| N22 | C23 | H23 | H23A | 117.7° | 120.0° |
| N22 | C23 | C24 | O33 | 124.7° | 65.0° |
| N22 | C23 | C24 | H24 | 115.3° | 175.0° |
| N22 | C23 | C24 | H24A | 4.7° | 55.0° |
| C23 | N22 | S36 | C25 | 167.3° | 99.2° |
| C23 | N22 | S36 | O38 | 50.1° | 147.3° |
| C23 | N22 | S36 | O37 | 75.2° | 14.3° |
| C24 | C23 | H23 | H23A | 117.7° | 119.9° |
| C23 | C24 | O33 | H24 | 120.0° | 120.0° |
| C23 | C24 | O33 | H24A | 120.0° | 119.9° |
| C23 | C24 | H24 | H24A | 119.6° | 120.0° |
| C23 | C24 | O33 | C35 | 93.5° | 179.9° |
| H23 | C23 | C24 | O33 | 4.7° | 55.0° |
| H23 | C23 | C24 | H24 | 124.8° | 64.9° |
| H23 | C23 | C24 | H24A | 115.3° | 175.0° |
| H23A | C23 | C24 | O33 | 115.2° | 175.0° |
| H23A | C23 | C24 | H24 | 4.8° | 55.0° |
| H23A | C23 | C24 | H24A | 124.7° | 65.1° |
| O33 | C24 | H24 | H24A | 119.6° | 120.0° |
| C24 | O33 | C35 | C34 | 109.3° | 180.0° |
| C24 | O33 | C35 | H35 | 130.7° | 60.0° |
| C24 | O33 | C35 | H35A | 10.7° | 60.0° |
| H24 | C24 | O33 | C35 | 26.5° | 60.0° |
| H24A | C24 | O33 | C35 | 146.5° | 60.0° |
| C26 | C25 | S36 | C30 | 179.1° | 179.7° |
| C25 | C26 | C32 | C27 | 179.6° | 180.0° |
| C25 | C26 | C27 | C28 | 0.3° | 0.0° |
| C25 | C26 | C27 | H27 | 179.8° | 180.0° |
| C26 | C25 | C30 | C29 | 0.3° | 0.5° |
| C26 | C25 | C30 | C31 | 179.6° | 179.7° |
| C25 | C26 | C32 | H32 | 89.8° | 82.9° |
| C25 | C26 | C32 | H32A | 150.2° | 157.1° |
| C25 | C26 | C32 | H32B | 30.2° | 37.1° |
| C26 | C25 | S36 | O38 | 46.7° | 156.0° |
| C26 | C25 | S36 | O37 | 176.1° | 23.0° |
| S36 | C25 | C26 | C32 | 0.3° | 0.0° |
| S36 | C25 | C26 | C27 | 179.3° | 180.0° |
| S36 | C25 | C30 | C29 | 179.4° | 179.8° |
| S36 | C25 | C30 | C31 | 0.6° | 0.0° |
| C25 | S36 | O38 | O37 | 127.1° | 123.0° |
| C30 | C25 | C26 | C32 | 179.4° | 179.7° |
| C30 | C25 | C26 | C27 | 0.2° | 0.3° |
| C25 | C30 | C29 | C28 | 0.5° | 0.5° |
| C25 | C30 | C29 | C31 | 179.9° | 179.8° |
| C25 | C30 | C29 | H29 | 179.5° | 179.8° |
| C25 | C30 | C31 | H31 | 90.0° | 78.3° |
| C25 | C30 | C31 | H31A | 149.9° | 161.8° |
| C25 | C30 | C31 | H31B | 30.0° | 41.8° |
| C30 | C25 | S36 | O38 | 134.2° | 23.7° |
| C30 | C25 | S36 | O37 | 4.9° | 156.7° |
| C32 | C26 | C27 | C28 | 179.3° | 180.0° |
| C32 | C26 | C27 | H27 | 0.6° | 0.0° |
| C26 | C32 | H32 | H32A | 120.0° | 120.0° |
| C26 | C32 | H32 | H32B | 120.0° | 120.0° |
| C26 | C32 | H32A | H32B | 120.0° | 119.9° |
| C26 | C27 | C28 | H27 | 180.0° | 180.0° |
| C26 | C27 | C28 | C29 | 0.4° | 0.0° |
| C26 | C27 | C28 | H28 | 179.6° | 179.9° |
| C27 | C26 | C32 | H32 | 89.8° | 97.0° |
| C27 | C26 | C32 | H32A | 30.2° | 22.9° |
| C27 | C26 | C32 | H32B | 150.2° | 142.9° |
| C27 | C28 | C29 | H28 | 180.0° | 179.9° |
| C27 | C28 | C29 | C30 | 0.5° | 0.3° |
| C27 | C28 | C29 | H29 | 179.4° | 180.0° |
| H27 | C27 | C28 | C29 | 179.6° | 180.0° |
| H27 | C27 | C28 | H28 | 0.4° | 0.1° |
| C28 | C29 | C30 | H29 | 180.0° | 179.8° |
| C28 | C29 | C30 | C31 | 179.5° | 179.7° |
| H28 | C28 | C29 | C30 | 179.5° | 179.9° |
| H28 | C28 | C29 | H29 | 0.6° | 0.1° |
| C29 | C30 | C31 | H31 | 90.0° | 101.5° |
| C29 | C30 | C31 | H31A | 30.0° | 18.5° |
| C29 | C30 | C31 | H31B | 150.0° | 138.5° |
| H29 | C29 | C30 | C31 | 0.6° | 0.0° |
| C30 | C31 | H31 | H31A | 120.0° | 119.9° |
| C30 | C31 | H31 | H31B | 120.0° | 120.0° |
| C30 | C31 | H31A | H31B | 120.0° | 120.0° |
| H31 | C31 | H31A | H31B | 120.0° | 120.0° |
| H32 | C32 | H32A | H32B | 120.0° | 120.1° |
| O33 | C35 | C34 | H35 | 120.0° | 120.0° |
| O33 | C35 | C34 | H35A | 120.0° | 120.1° |
| O33 | C35 | C34 | H34 | 180.0° | 60.0° |
| O33 | C35 | C34 | H34A | 60.0° | 59.9° |
| O33 | C35 | C34 | H34B | 60.0° | 180.0° |
| O33 | C35 | H35 | H35A | 119.7° | 120.1° |
| C35 | C34 | H34 | H34A | 120.0° | 119.9° |
| C35 | C34 | H34 | H34B | 120.0° | 120.0° |
| C35 | C34 | H34A | H34B | 120.0° | 120.0° |
| C34 | C35 | H35 | H35A | 119.7° | 119.9° |
| H34 | C34 | H34A | H34B | 120.0° | 120.0° |
| H34 | C34 | C35 | H35 | 60.0° | 180.0° |
| H34 | C34 | C35 | H35A | 60.0° | 60.1° |
| H34A | C34 | C35 | H35 | 180.0° | 60.1° |
| H34A | C34 | C35 | H35A | 60.0° | 180.0° |
| H34B | C34 | C35 | H35 | 60.0° | 60.0° |
| H34B | C34 | C35 | H35A | 180.0° | 59.9° |
