IZF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.55Å | 1.51Å | |
| C1 | S5 | sing | 1.84Å | 1.83Å | |
| C1 | C11 | sing | 1.51Å | 1.53Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | C3 | sing | 1.50Å | 1.48Å | |
| C2 | H2C1 | sing | 1.09Å | 1.10Å | |
| C2 | H2C2 | sing | 1.09Å | 1.10Å | |
| C3 | N4 | sing | 1.34Å | 1.34Å | |
| C3 | O9 | doub | 1.21Å | 1.22Å | |
| N4 | S5 | sing | 1.68Å | 1.79Å | |
| N4 | H4 | sing | 0.97Å | 1.00Å | |
| S5 | O6 | doub | 1.42Å | 1.67Å | |
| S5 | O7 | doub | 1.42Å | 1.69Å | |
| C11 | C12 | doub | 1.38Å | 1.46Å | Aromatic |
| C11 | C16 | sing | 1.38Å | 1.47Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.47Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | C14 | doub | 1.38Å | 1.47Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | C15 | sing | 1.38Å | 1.46Å | Aromatic |
| C14 | C21 | sing | 1.51Å | 1.50Å | |
| C15 | C16 | doub | 1.38Å | 1.45Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | CL1 | sing | 1.74Å | 1.67Å | |
| C21 | C22 | sing | 1.53Å | 1.53Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C22 | N45 | sing | 1.46Å | 1.47Å | |
| C22 | C25 | sing | 1.51Å | 1.52Å | |
| C22 | H22 | sing | 1.09Å | 1.10Å | |
| N45 | S1 | sing | 1.66Å | 1.74Å | |
| N45 | H45 | sing | 0.97Å | 1.00Å | |
| S1 | O1 | doub | 1.42Å | 1.74Å | |
| S1 | O2 | doub | 1.42Å | 1.67Å | |
| S1 | C8 | sing | 1.76Å | 1.78Å | |
| C23 | N11 | sing | 1.47Å | 1.47Å | |
| C23 | C18 | sing | 1.53Å | 1.55Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| N11 | C25 | sing | 1.35Å | 1.33Å | |
| N11 | H11 | sing | 0.97Å | 1.00Å | |
| C25 | O3 | doub | 1.21Å | 1.23Å | |
| C24 | C26 | doub | 1.38Å | 1.47Å | Aromatic |
| C24 | C7 | sing | 1.38Å | 1.47Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C26 | C10 | sing | 1.38Å | 1.47Å | Aromatic |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C7 | C8 | doub | 1.38Å | 1.46Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | C9 | sing | 1.38Å | 1.46Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.46Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C27 | C18 | sing | 1.53Å | 1.53Å | |
| C27 | C4 | sing | 1.53Å | 1.53Å | |
| C27 | H271 | sing | 1.09Å | 1.10Å | |
| C27 | H272 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C4 | H4C1 | sing | 1.09Å | 1.10Å | |
| C4 | H4C2 | sing | 1.09Å | 1.10Å | |
| C5 | O5 | sing | 1.43Å | 1.42Å | |
| C5 | H5C1 | sing | 1.09Å | 1.10Å | |
| C5 | H5C2 | sing | 1.09Å | 1.10Å | |
| C32 | C33 | doub | 1.38Å | 1.46Å | Aromatic |
| C32 | C37 | sing | 1.40Å | 1.45Å | Aromatic |
| C32 | O5 | sing | 1.36Å | 1.34Å | |
| C33 | C34 | sing | 1.38Å | 1.46Å | Aromatic |
| C33 | H33 | sing | 1.08Å | 1.08Å | |
| C34 | C35 | doub | 1.38Å | 1.46Å | Aromatic |
| C34 | H34 | sing | 1.08Å | 1.08Å | |
| C35 | C36 | sing | 1.39Å | 1.46Å | Aromatic |
| C35 | H35 | sing | 1.08Å | 1.08Å | |
| C36 | C37 | doub | 1.40Å | 1.46Å | Aromatic |
| C36 | O14 | sing | 1.36Å | 1.34Å | |
| C37 | C38 | sing | 1.47Å | 1.51Å | |
| C38 | O11 | doub | 1.21Å | 1.28Å | |
| C38 | O4 | sing | 1.35Å | 1.28Å | |
| O4 | C39 | sing | 1.45Å | 1.34Å | |
| C39 | H391 | sing | 1.09Å | 1.10Å | |
| C39 | H392 | sing | 1.09Å | 1.10Å | |
| C39 | H393 | sing | 1.09Å | 1.10Å | |
| O14 | H14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | S5 | 104.3° | 99.1° |
| C2 | C1 | C11 | 115.9° | 111.4° |
| C2 | C1 | H1 | 110.2° | 111.5° |
| C1 | C2 | C3 | 108.8° | 108.7° |
| C1 | C2 | H2C1 | 109.9° | 109.7° |
| C1 | C2 | H2C2 | 109.7° | 109.6° |
| S5 | C1 | C11 | 113.2° | 111.5° |
| S5 | C1 | H1 | 112.9° | 111.5° |
| C1 | S5 | N4 | 90.7° | 99.6° |
| C1 | S5 | O6 | 103.6° | 112.1° |
| C1 | S5 | O7 | 109.9° | 112.1° |
| C11 | C1 | H1 | 100.6° | 111.3° |
| C1 | C11 | C12 | 120.2° | 120.0° |
| C1 | C11 | C16 | 119.8° | 120.0° |
| C3 | C2 | H2C1 | 109.9° | 109.7° |
| C3 | C2 | H2C2 | 109.7° | 109.6° |
| C2 | C3 | N4 | 114.3° | 118.5° |
| C2 | C3 | O9 | 124.5° | 120.8° |
| H2C1 | C2 | H2C2 | 108.9° | 109.6° |
| N4 | C3 | O9 | 121.1° | 120.8° |
| C3 | N4 | S5 | 112.1° | 107.9° |
| C3 | N4 | H4 | 124.0° | 126.0° |
| S5 | N4 | H4 | 124.0° | 126.1° |
| N4 | S5 | O6 | 112.4° | 103.3° |
| N4 | S5 | O7 | 115.9° | 103.3° |
| O6 | S5 | O7 | 119.4° | 122.7° |
| C12 | C11 | C16 | 120.0° | 120.0° |
| C11 | C12 | C13 | 119.7° | 120.0° |
| C11 | C12 | H12 | 120.2° | 120.0° |
| C11 | C16 | C15 | 120.3° | 120.0° |
| C11 | C16 | CL1 | 119.9° | 120.0° |
| C13 | C12 | H12 | 120.2° | 120.0° |
| C12 | C13 | C14 | 119.8° | 120.0° |
| C12 | C13 | H13 | 120.1° | 120.0° |
| C14 | C13 | H13 | 120.1° | 120.0° |
| C13 | C14 | C15 | 120.1° | 120.1° |
| C13 | C14 | C21 | 120.1° | 120.0° |
| C15 | C14 | C21 | 119.7° | 120.0° |
| C14 | C15 | C16 | 120.1° | 119.9° |
| C14 | C15 | H15 | 119.9° | 120.0° |
| C14 | C21 | C22 | 111.7° | 109.5° |
| C14 | C21 | H211 | 108.2° | 109.4° |
| C14 | C21 | H212 | 108.7° | 109.5° |
| C16 | C15 | H15 | 119.9° | 120.1° |
| C15 | C16 | CL1 | 119.8° | 120.0° |
| C22 | C21 | H211 | 108.2° | 109.5° |
| C22 | C21 | H212 | 108.7° | 109.5° |
| C21 | C22 | N45 | 108.6° | 109.5° |
| C21 | C22 | C25 | 108.5° | 109.5° |
| C21 | C22 | H22 | 111.9° | 109.4° |
| H211 | C21 | H212 | 111.3° | 109.5° |
| N45 | C22 | C25 | 112.9° | 109.5° |
| N45 | C22 | H22 | 107.4° | 109.5° |
| C22 | N45 | S1 | 121.8° | 120.0° |
| C22 | N45 | H45 | 105.6° | 120.0° |
| C25 | C22 | H22 | 107.5° | 109.4° |
| C22 | C25 | N11 | 117.3° | 120.0° |
| C22 | C25 | O3 | 121.6° | 120.0° |
| S1 | N45 | H45 | 105.5° | 120.0° |
| N45 | S1 | O1 | 108.3° | 105.8° |
| N45 | S1 | O2 | 105.6° | 105.8° |
| N45 | S1 | C8 | 103.7° | 107.4° |
| O1 | S1 | O2 | 112.6° | 125.4° |
| O1 | S1 | C8 | 112.5° | 105.7° |
| O2 | S1 | C8 | 113.5° | 105.7° |
| S1 | C8 | C7 | 122.1° | 120.0° |
| S1 | C8 | C9 | 117.7° | 120.0° |
| N11 | C23 | C18 | 113.9° | 109.5° |
| N11 | C23 | H231 | 107.0° | 109.5° |
| N11 | C23 | H232 | 108.0° | 109.4° |
| C23 | N11 | C25 | 123.2° | 120.0° |
| C23 | N11 | H11 | 118.4° | 120.0° |
| C18 | C23 | H231 | 107.0° | 109.5° |
| C18 | C23 | H232 | 108.0° | 109.5° |
| C23 | C18 | C27 | 113.6° | 109.5° |
| C23 | C18 | H181 | 107.2° | 109.5° |
| C23 | C18 | H182 | 108.1° | 109.5° |
| H231 | C23 | H232 | 113.0° | 109.4° |
| C25 | N11 | H11 | 118.4° | 120.0° |
| N11 | C25 | O3 | 121.1° | 120.0° |
| C26 | C24 | C7 | 119.9° | 120.0° |
| C26 | C24 | H24 | 120.1° | 120.0° |
| C24 | C26 | C10 | 120.1° | 120.0° |
| C24 | C26 | H26 | 119.9° | 120.0° |
| C7 | C24 | H24 | 120.1° | 120.0° |
| C24 | C7 | C8 | 119.9° | 120.0° |
| C24 | C7 | H7 | 120.1° | 120.0° |
| C10 | C26 | H26 | 120.0° | 120.0° |
| C26 | C10 | C9 | 119.9° | 120.0° |
| C26 | C10 | H10 | 120.0° | 120.0° |
| C8 | C7 | H7 | 120.0° | 120.0° |
| C7 | C8 | C9 | 120.2° | 120.0° |
| C8 | C9 | C10 | 119.9° | 120.0° |
| C8 | C9 | H9 | 120.1° | 120.0° |
| C10 | C9 | H9 | 120.0° | 120.0° |
| C9 | C10 | H10 | 120.0° | 120.0° |
| C18 | C27 | C4 | 111.7° | 109.5° |
| C18 | C27 | H271 | 108.2° | 109.5° |
| C18 | C27 | H272 | 108.7° | 109.5° |
| C27 | C18 | H181 | 107.2° | 109.5° |
| C27 | C18 | H182 | 108.1° | 109.5° |
| C4 | C27 | H271 | 108.2° | 109.5° |
| C4 | C27 | H272 | 108.7° | 109.4° |
| C27 | C4 | C5 | 111.4° | 109.5° |
| C27 | C4 | H4C1 | 108.4° | 109.5° |
| C27 | C4 | H4C2 | 108.8° | 109.5° |
| H271 | C27 | H272 | 111.2° | 109.5° |
| H181 | C18 | H182 | 112.7° | 109.5° |
| C5 | C4 | H4C1 | 108.4° | 109.4° |
| C5 | C4 | H4C2 | 108.8° | 109.5° |
| C4 | C5 | O5 | 112.6° | 109.5° |
| C4 | C5 | H5C1 | 107.8° | 109.5° |
| C4 | C5 | H5C2 | 108.5° | 109.5° |
| H4C1 | C4 | H4C2 | 111.0° | 109.5° |
| O5 | C5 | H5C1 | 107.8° | 109.5° |
| O5 | C5 | H5C2 | 108.4° | 109.5° |
| C5 | O5 | C32 | 125.1° | 106.8° |
| H5C1 | C5 | H5C2 | 111.9° | 109.4° |
| C33 | C32 | C37 | 120.1° | 119.7° |
| C33 | C32 | O5 | 120.1° | 120.2° |
| C32 | C33 | C34 | 119.9° | 120.3° |
| C32 | C33 | H33 | 120.0° | 119.9° |
| C37 | C32 | O5 | 119.8° | 120.1° |
| C32 | C37 | C36 | 120.2° | 119.5° |
| C32 | C37 | C38 | 119.8° | 120.3° |
| C34 | C33 | H33 | 120.0° | 119.9° |
| C33 | C34 | C35 | 120.0° | 120.5° |
| C33 | C34 | H34 | 120.0° | 119.8° |
| C35 | C34 | H34 | 120.0° | 119.7° |
| C34 | C35 | C36 | 119.9° | 120.2° |
| C34 | C35 | H35 | 120.1° | 119.9° |
| C36 | C35 | H35 | 120.1° | 119.9° |
| C35 | C36 | C37 | 120.0° | 119.8° |
| C35 | C36 | O14 | 120.0° | 120.1° |
| C37 | C36 | O14 | 120.0° | 120.1° |
| C36 | C37 | C38 | 120.0° | 120.2° |
| C36 | O14 | H14 | 109.5° | 106.8° |
| C37 | C38 | O11 | 119.2° | 120.0° |
| C37 | C38 | O4 | 118.5° | 120.0° |
| O11 | C38 | O4 | 122.0° | 120.0° |
| C38 | O4 | C39 | 117.5° | 120.0° |
| O4 | C39 | H391 | 109.5° | 109.5° |
| O4 | C39 | H392 | 109.5° | 109.5° |
| O4 | C39 | H393 | 109.5° | 109.4° |
| H391 | C39 | H392 | 109.5° | 109.5° |
| H391 | C39 | H393 | 109.5° | 109.4° |
| H392 | C39 | H393 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | S5 | C11 | 126.8° | 117.4° |
| C2 | C1 | S5 | H1 | 119.7° | 117.5° |
| C2 | C1 | C11 | H1 | 118.8° | 125.1° |
| C1 | C2 | C3 | H2C1 | 120.3° | 119.9° |
| C1 | C2 | C3 | H2C2 | 120.0° | 119.8° |
| C1 | C2 | H2C1 | H2C2 | 120.2° | 120.4° |
| C1 | C2 | C3 | N4 | 21.9° | 19.1° |
| C1 | C2 | C3 | O9 | 156.1° | 160.9° |
| C2 | C1 | S5 | N4 | 27.0° | 21.8° |
| C2 | C1 | S5 | O6 | 140.4° | 86.9° |
| C2 | C1 | S5 | O7 | 91.0° | 130.6° |
| C2 | C1 | C11 | C12 | 37.8° | 26.1° |
| C2 | C1 | C11 | C16 | 143.1° | 153.9° |
| S5 | C1 | C11 | H1 | 120.8° | 125.2° |
| S5 | C1 | C2 | C3 | 31.7° | 23.9° |
| S5 | C1 | C2 | H2C1 | 152.0° | 143.8° |
| S5 | C1 | C2 | H2C2 | 88.3° | 95.8° |
| C1 | S5 | N4 | C3 | 16.5° | 13.0° |
| C1 | S5 | N4 | O6 | 105.1° | 115.6° |
| C1 | S5 | N4 | O7 | 112.6° | 115.6° |
| C1 | S5 | N4 | H4 | 163.5° | 167.0° |
| C1 | S5 | O6 | O7 | 122.6° | 138.0° |
| S5 | C1 | C11 | C12 | 82.6° | 83.6° |
| S5 | C1 | C11 | C16 | 96.5° | 96.4° |
| C11 | C1 | C2 | C3 | 156.9° | 93.5° |
| C11 | C1 | C2 | H2C1 | 82.8° | 26.3° |
| C11 | C1 | C2 | H2C2 | 36.9° | 146.7° |
| C11 | C1 | S5 | N4 | 153.8° | 95.6° |
| C11 | C1 | S5 | O6 | 92.8° | 155.7° |
| C11 | C1 | S5 | O7 | 35.8° | 13.1° |
| C1 | C11 | C12 | C16 | 179.1° | 180.0° |
| C1 | C11 | C12 | C13 | 178.9° | 180.0° |
| C1 | C11 | C12 | H12 | 1.1° | 0.0° |
| C1 | C11 | C16 | C15 | 178.8° | 179.8° |
| C1 | C11 | C16 | CL1 | 1.8° | 0.0° |
| H1 | C1 | C2 | C3 | 89.8° | 141.4° |
| H1 | C1 | C2 | H2C1 | 30.5° | 98.7° |
| H1 | C1 | C2 | H2C2 | 150.2° | 21.7° |
| H1 | C1 | S5 | N4 | 92.6° | 139.3° |
| H1 | C1 | S5 | O6 | 20.7° | 30.6° |
| H1 | C1 | S5 | O7 | 149.4° | 112.0° |
| H1 | C1 | C11 | C12 | 156.6° | 151.2° |
| H1 | C1 | C11 | C16 | 24.3° | 28.8° |
| C3 | C2 | H2C1 | H2C2 | 120.2° | 120.4° |
| C2 | C3 | N4 | O9 | 178.1° | 180.0° |
| C2 | C3 | N4 | S5 | 0.4° | 1.7° |
| C2 | C3 | N4 | H4 | 179.7° | 178.3° |
| H2C1 | C2 | C3 | N4 | 142.2° | 138.9° |
| H2C1 | C2 | C3 | O9 | 35.8° | 41.0° |
| H2C2 | C2 | C3 | N4 | 98.1° | 100.7° |
| H2C2 | C2 | C3 | O9 | 83.9° | 79.3° |
| C3 | N4 | S5 | H4 | 180.0° | 180.0° |
| C3 | N4 | S5 | O6 | 121.5° | 102.6° |
| C3 | N4 | S5 | O7 | 96.2° | 128.6° |
| O9 | C3 | N4 | S5 | 177.7° | 178.3° |
| O9 | C3 | N4 | H4 | 2.3° | 1.7° |
| N4 | S5 | O6 | O7 | 140.8° | 115.7° |
| H4 | N4 | S5 | O6 | 58.4° | 77.4° |
| H4 | N4 | S5 | O7 | 83.9° | 51.4° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.1° | 0.1° |
| C11 | C12 | C13 | H13 | 179.9° | 180.0° |
| C12 | C11 | C16 | C15 | 0.3° | 0.3° |
| C12 | C11 | C16 | CL1 | 179.1° | 180.0° |
| C16 | C11 | C12 | C13 | 0.2° | 0.1° |
| C16 | C11 | C12 | H12 | 179.8° | 180.0° |
| C11 | C16 | C15 | C14 | 0.1° | 0.5° |
| C11 | C16 | C15 | CL1 | 179.4° | 179.7° |
| C11 | C16 | C15 | H15 | 179.9° | 180.0° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.3° | 0.3° |
| C12 | C13 | C14 | C21 | 179.6° | 180.0° |
| H12 | C12 | C13 | C14 | 179.9° | 180.0° |
| H12 | C12 | C13 | H13 | 0.1° | 0.0° |
| C13 | C14 | C15 | C21 | 179.9° | 179.8° |
| C13 | C14 | C15 | C16 | 0.2° | 0.5° |
| C13 | C14 | C15 | H15 | 179.8° | 180.0° |
| C13 | C14 | C21 | C22 | 115.7° | 89.9° |
| C13 | C14 | C21 | H211 | 125.3° | 30.0° |
| C13 | C14 | C21 | H212 | 4.3° | 150.0° |
| H13 | C13 | C14 | C15 | 179.7° | 179.8° |
| H13 | C13 | C14 | C21 | 0.4° | 0.0° |
| C14 | C15 | C16 | H15 | 180.0° | 179.5° |
| C14 | C15 | C16 | CL1 | 179.3° | 179.8° |
| C15 | C14 | C21 | C22 | 64.5° | 90.3° |
| C15 | C14 | C21 | H211 | 54.6° | 149.7° |
| C15 | C14 | C21 | H212 | 175.5° | 29.8° |
| C21 | C14 | C15 | C16 | 179.6° | 179.8° |
| C21 | C14 | C15 | H15 | 0.4° | 0.2° |
| C14 | C21 | C22 | H211 | 119.0° | 120.0° |
| C14 | C21 | C22 | H212 | 120.0° | 120.0° |
| C14 | C21 | H211 | H212 | 119.4° | 120.0° |
| C14 | C21 | C22 | N45 | 167.9° | 65.0° |
| C14 | C21 | C22 | C25 | 68.9° | 175.0° |
| C14 | C21 | C22 | H22 | 49.5° | 55.0° |
| H15 | C15 | C16 | CL1 | 0.7° | 0.3° |
| C22 | C21 | H211 | H212 | 119.4° | 120.0° |
| C21 | C22 | N45 | C25 | 120.5° | 120.0° |
| C21 | C22 | N45 | H22 | 121.2° | 120.0° |
| C21 | C22 | C25 | H22 | 121.2° | 119.9° |
| C21 | C22 | N45 | S1 | 165.8° | 95.0° |
| C21 | C22 | N45 | H45 | 74.2° | 85.0° |
| C21 | C22 | C25 | N11 | 73.4° | 79.9° |
| C21 | C22 | C25 | O3 | 104.9° | 100.0° |
| H211 | C21 | C22 | N45 | 48.9° | 55.0° |
| H211 | C21 | C22 | C25 | 172.0° | 65.1° |
| H211 | C21 | C22 | H22 | 69.5° | 175.0° |
| H212 | C21 | C22 | N45 | 72.1° | 175.0° |
| H212 | C21 | C22 | C25 | 51.1° | 54.9° |
| H212 | C21 | C22 | H22 | 169.5° | 65.0° |
| N45 | C22 | C25 | H22 | 118.3° | 120.0° |
| C22 | N45 | S1 | H45 | 120.0° | 180.0° |
| C22 | N45 | S1 | O1 | 150.4° | 47.6° |
| C22 | N45 | S1 | O2 | 29.6° | 177.6° |
| C22 | N45 | S1 | C8 | 90.0° | 65.0° |
| N45 | C22 | C25 | N11 | 47.0° | 160.0° |
| N45 | C22 | C25 | O3 | 134.6° | 20.0° |
| C25 | C22 | N45 | S1 | 73.7° | 145.0° |
| C25 | C22 | N45 | H45 | 46.3° | 35.0° |
| C22 | C25 | N11 | C23 | 175.5° | 180.0° |
| C22 | C25 | N11 | O3 | 178.4° | 179.9° |
| C22 | C25 | N11 | H11 | 4.5° | 0.1° |
| H22 | C22 | N45 | S1 | 44.6° | 25.0° |
| H22 | C22 | N45 | H45 | 164.6° | 155.0° |
| H22 | C22 | C25 | N11 | 165.4° | 40.0° |
| H22 | C22 | C25 | O3 | 16.3° | 140.0° |
| N45 | S1 | O1 | O2 | 116.4° | 123.2° |
| N45 | S1 | O1 | C8 | 114.0° | 113.8° |
| N45 | S1 | O2 | C8 | 112.9° | 113.7° |
| N45 | S1 | C8 | C7 | 83.4° | 90.0° |
| N45 | S1 | C8 | C9 | 95.6° | 90.3° |
| H45 | N45 | S1 | O1 | 89.6° | 132.4° |
| H45 | N45 | S1 | O2 | 149.6° | 2.4° |
| H45 | N45 | S1 | C8 | 30.0° | 115.0° |
| O1 | S1 | O2 | C8 | 129.2° | 123.1° |
| O1 | S1 | C8 | C7 | 33.3° | 157.4° |
| O1 | S1 | C8 | C9 | 147.7° | 22.4° |
| O2 | S1 | C8 | C7 | 162.6° | 22.6° |
| O2 | S1 | C8 | C9 | 18.5° | 157.1° |
| S1 | C8 | C7 | C24 | 179.0° | 180.0° |
| S1 | C8 | C7 | C9 | 178.9° | 179.8° |
| S1 | C8 | C7 | H7 | 1.0° | 0.0° |
| S1 | C8 | C9 | C10 | 178.9° | 179.7° |
| S1 | C8 | C9 | H9 | 1.1° | 0.2° |
| N11 | C23 | C18 | H231 | 118.0° | 120.0° |
| N11 | C23 | C18 | H232 | 120.0° | 120.0° |
| N11 | C23 | H231 | H232 | 118.8° | 119.9° |
| C23 | N11 | C25 | H11 | 180.0° | 179.9° |
| C23 | N11 | C25 | O3 | 6.2° | 0.1° |
| N11 | C23 | C18 | C27 | 65.1° | 180.0° |
| N11 | C23 | C18 | H181 | 53.0° | 60.0° |
| N11 | C23 | C18 | H182 | 174.9° | 60.0° |
| C18 | C23 | H231 | H232 | 118.8° | 120.0° |
| C18 | C23 | N11 | C25 | 100.7° | 180.0° |
| C18 | C23 | N11 | H11 | 79.4° | 0.1° |
| C23 | C18 | C27 | H181 | 118.2° | 120.0° |
| C23 | C18 | C27 | H182 | 120.0° | 120.0° |
| C23 | C18 | C27 | C4 | 82.5° | 180.0° |
| C23 | C18 | C27 | H271 | 158.4° | 60.0° |
| C23 | C18 | C27 | H272 | 37.4° | 60.0° |
| C23 | C18 | H181 | H182 | 118.9° | 120.0° |
| H231 | C23 | N11 | C25 | 17.4° | 59.9° |
| H231 | C23 | N11 | H11 | 162.6° | 120.0° |
| H231 | C23 | C18 | C27 | 176.8° | 60.0° |
| H231 | C23 | C18 | H181 | 65.0° | 180.0° |
| H231 | C23 | C18 | H182 | 56.8° | 60.0° |
| H232 | C23 | N11 | C25 | 139.4° | 60.0° |
| H232 | C23 | N11 | H11 | 40.6° | 120.1° |
| H232 | C23 | C18 | C27 | 54.9° | 60.0° |
| H232 | C23 | C18 | H181 | 173.1° | 60.0° |
| H232 | C23 | C18 | H182 | 65.1° | 180.0° |
| H11 | N11 | C25 | O3 | 173.8° | 180.0° |
| C26 | C24 | C7 | H24 | 180.0° | 180.0° |
| C24 | C26 | C10 | H26 | 180.0° | 180.0° |
| C26 | C24 | C7 | C8 | 0.1° | 0.0° |
| C26 | C24 | C7 | H7 | 179.9° | 180.0° |
| C24 | C26 | C10 | C9 | 0.0° | 0.2° |
| C24 | C26 | C10 | H10 | 180.0° | 180.0° |
| C7 | C24 | C26 | C10 | 0.1° | 0.0° |
| C7 | C24 | C26 | H26 | 179.9° | 180.0° |
| C24 | C7 | C8 | H7 | 180.0° | 180.0° |
| C24 | C7 | C8 | C9 | 0.0° | 0.3° |
| H24 | C24 | C26 | C10 | 179.9° | 180.0° |
| H24 | C24 | C26 | H26 | 0.1° | 0.0° |
| H24 | C24 | C7 | C8 | 179.9° | 180.0° |
| H24 | C24 | C7 | H7 | 0.1° | 0.0° |
| C26 | C10 | C9 | C8 | 0.1° | 0.5° |
| C26 | C10 | C9 | H10 | 180.0° | 179.8° |
| C26 | C10 | C9 | H9 | 179.9° | 180.0° |
| H26 | C26 | C10 | C9 | 180.0° | 179.8° |
| H26 | C26 | C10 | H10 | 0.0° | 0.0° |
| C7 | C8 | C9 | C10 | 0.1° | 0.5° |
| C7 | C8 | C9 | H9 | 179.9° | 180.0° |
| H7 | C7 | C8 | C9 | 180.0° | 179.8° |
| C8 | C9 | C10 | H9 | 180.0° | 179.5° |
| C8 | C9 | C10 | H10 | 179.9° | 179.8° |
| H9 | C9 | C10 | H10 | 0.1° | 0.2° |
| C18 | C27 | C4 | H271 | 119.0° | 120.0° |
| C18 | C27 | C4 | H272 | 120.0° | 120.0° |
| C18 | C27 | H271 | H272 | 119.4° | 120.0° |
| C27 | C18 | H181 | H182 | 118.9° | 120.0° |
| C18 | C27 | C4 | C5 | 176.9° | 180.0° |
| C18 | C27 | C4 | H4C1 | 64.0° | 60.0° |
| C18 | C27 | C4 | H4C2 | 56.8° | 60.0° |
| C4 | C27 | H271 | H272 | 119.4° | 120.0° |
| C4 | C27 | C18 | H181 | 35.7° | 60.0° |
| C4 | C27 | C18 | H182 | 157.5° | 60.0° |
| C27 | C4 | C5 | H4C1 | 119.2° | 120.0° |
| C27 | C4 | C5 | H4C2 | 120.0° | 120.0° |
| C27 | C4 | H4C1 | H4C2 | 119.5° | 120.0° |
| C27 | C4 | C5 | O5 | 67.9° | 180.0° |
| C27 | C4 | C5 | H5C1 | 50.8° | 60.0° |
| C27 | C4 | C5 | H5C2 | 172.1° | 60.0° |
| H271 | C27 | C18 | H181 | 83.4° | 180.0° |
| H271 | C27 | C18 | H182 | 38.4° | 60.0° |
| H271 | C27 | C4 | C5 | 57.8° | 60.0° |
| H271 | C27 | C4 | H4C1 | 177.0° | 180.0° |
| H271 | C27 | C4 | H4C2 | 62.2° | 60.0° |
| H272 | C27 | C18 | H181 | 155.7° | 59.9° |
| H272 | C27 | C18 | H182 | 82.6° | 179.9° |
| H272 | C27 | C4 | C5 | 63.1° | 60.0° |
| H272 | C27 | C4 | H4C1 | 56.0° | 60.0° |
| H272 | C27 | C4 | H4C2 | 176.9° | 180.0° |
| C5 | C4 | H4C1 | H4C2 | 119.5° | 120.0° |
| C4 | C5 | O5 | H5C1 | 118.7° | 120.0° |
| C4 | C5 | O5 | H5C2 | 120.0° | 120.1° |
| C4 | C5 | H5C1 | H5C2 | 119.1° | 120.0° |
| C4 | C5 | O5 | C32 | 151.3° | 180.0° |
| H4C1 | C4 | C5 | O5 | 172.9° | 60.0° |
| H4C1 | C4 | C5 | H5C1 | 68.4° | 180.0° |
| H4C1 | C4 | C5 | H5C2 | 52.9° | 60.0° |
| H4C2 | C4 | C5 | O5 | 52.1° | 60.0° |
| H4C2 | C4 | C5 | H5C1 | 170.8° | 60.1° |
| H4C2 | C4 | C5 | H5C2 | 67.9° | NaN° |
| O5 | C5 | H5C1 | H5C2 | 119.1° | 120.0° |
| C5 | O5 | C32 | C33 | 28.2° | 0.0° |
| C5 | O5 | C32 | C37 | 152.4° | 179.4° |
| H5C1 | C5 | O5 | C32 | 32.6° | 60.0° |
| H5C2 | C5 | O5 | C32 | 88.8° | 60.0° |
| C33 | C32 | C37 | O5 | 179.4° | 179.4° |
| C32 | C33 | C34 | H33 | 180.0° | 179.7° |
| C32 | C33 | C34 | C35 | 0.2° | 0.3° |
| C32 | C33 | C34 | H34 | 179.8° | 179.7° |
| C33 | C32 | C37 | C36 | 0.2° | 0.6° |
| C33 | C32 | C37 | C38 | 179.6° | 179.7° |
| C37 | C32 | C33 | C34 | 0.0° | 0.6° |
| C37 | C32 | C33 | H33 | 180.0° | 179.7° |
| C32 | C37 | C36 | C35 | 0.3° | 0.2° |
| C32 | C37 | C36 | C38 | 179.8° | 179.7° |
| C32 | C37 | C36 | O14 | 179.0° | 179.7° |
| C32 | C37 | C38 | O11 | 119.3° | 90.3° |
| C32 | C37 | C38 | O4 | 54.6° | 89.7° |
| O5 | C32 | C33 | C34 | 179.4° | 180.0° |
| O5 | C32 | C33 | H33 | 0.6° | 0.3° |
| O5 | C32 | C37 | C36 | 179.2° | 180.0° |
| O5 | C32 | C37 | C38 | 1.0° | 0.3° |
| C33 | C34 | C35 | H34 | 180.0° | 180.0° |
| C33 | C34 | C35 | C36 | 0.1° | 0.0° |
| C33 | C34 | C35 | H35 | 179.9° | 180.0° |
| H33 | C33 | C34 | C35 | 179.8° | 180.0° |
| H33 | C33 | C34 | H34 | 0.2° | 0.0° |
| C34 | C35 | C36 | H35 | 180.0° | 179.9° |
| C34 | C35 | C36 | C37 | 0.2° | 0.1° |
| C34 | C35 | C36 | O14 | 179.1° | 180.0° |
| H34 | C34 | C35 | C36 | 179.9° | 179.9° |
| H34 | C34 | C35 | H35 | 0.1° | 0.0° |
| C35 | C36 | C37 | O14 | 179.3° | 179.9° |
| C35 | C36 | C37 | C38 | 179.5° | 180.0° |
| C35 | C36 | O14 | H14 | 33.3° | 89.9° |
| H35 | C35 | C36 | C37 | 179.8° | 180.0° |
| H35 | C35 | C36 | O14 | 0.9° | 0.1° |
| C36 | C37 | C38 | O11 | 61.0° | 90.0° |
| C36 | C37 | C38 | O4 | 125.2° | 90.0° |
| C37 | C36 | O14 | H14 | 147.5° | 90.0° |
| O14 | C36 | C37 | C38 | 1.2° | 0.1° |
| C37 | C38 | O11 | O4 | 173.6° | 180.0° |
| C37 | C38 | O4 | C39 | 173.0° | 180.0° |
| O11 | C38 | O4 | C39 | 0.7° | 0.0° |
| C38 | O4 | C39 | H391 | 61.4° | 60.0° |
| C38 | O4 | C39 | H392 | 178.6° | 60.0° |
| C38 | O4 | C39 | H393 | 58.6° | 180.0° |
| O4 | C39 | H391 | H392 | 120.0° | 120.0° |
| O4 | C39 | H391 | H393 | 120.0° | 120.0° |
| O4 | C39 | H392 | H393 | 120.0° | 120.0° |
| H391 | C39 | H392 | H393 | 120.0° | 120.0° |
