A1AGS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C24 | sing | 1.40Å | 1.34Å | |
| O1 | C1 | doub | 1.21Å | 1.23Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C1 | N4 | sing | 1.34Å | 1.35Å | |
| C24 | O7 | sing | 1.44Å | 1.37Å | |
| C24 | O8 | sing | 1.44Å | 1.37Å | |
| C24 | F2 | sing | 1.40Å | 1.34Å | |
| O7 | C23 | sing | 1.37Å | 1.40Å | |
| C2 | C3 | sing | 1.55Å | 1.52Å | |
| O8 | C25 | sing | 1.37Å | 1.40Å | |
| C23 | C25 | doub | 1.39Å | 1.38Å | Aromatic |
| C23 | C22 | sing | 1.39Å | 1.37Å | Aromatic |
| C25 | C26 | sing | 1.39Å | 1.36Å | Aromatic |
| C22 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| N4 | C20 | sing | 1.46Å | 1.46Å | |
| N4 | C4 | sing | 1.47Å | 1.47Å | |
| C26 | C27 | doub | 1.38Å | 1.40Å | Aromatic |
| C21 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.51Å | 1.51Å | |
| O3 | C16 | doub | 1.21Å | 1.23Å | |
| C4 | C3 | sing | 1.55Å | 1.53Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C16 | N3 | sing | 1.34Å | 1.33Å | |
| C16 | C15 | sing | 1.51Å | 1.52Å | |
| N3 | C17 | sing | 1.47Å | 1.46Å | |
| O6 | C6 | doub | 1.22Å | 1.22Å | |
| C5 | O2 | sing | 1.45Å | 1.45Å | |
| C15 | C14 | sing | 1.53Å | 1.53Å | |
| C15 | C18 | sing | 1.55Å | 1.53Å | |
| C6 | O2 | sing | 1.35Å | 1.35Å | |
| C6 | N1 | sing | 1.35Å | 1.34Å | |
| C17 | C18 | sing | 1.54Å | 1.52Å | |
| C14 | C13 | sing | 1.53Å | 1.53Å | |
| C11 | C9 | sing | 1.53Å | 1.52Å | |
| N1 | C7 | sing | 1.46Å | 1.45Å | |
| C7 | C12 | sing | 1.51Å | 1.52Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| N2 | C12 | sing | 1.35Å | 1.34Å | |
| N2 | C13 | sing | 1.46Å | 1.46Å | |
| C12 | O5 | doub | 1.21Å | 1.23Å | |
| C13 | C19 | sing | 1.53Å | 1.51Å | |
| C9 | C8 | sing | 1.53Å | 1.53Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C19 | O4 | sing | 1.43Å | 1.42Å | |
| C3 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C18 | H20 | sing | 1.09Å | 1.10Å | |
| C19 | S1 | sing | 1.81Å | 1.07Å | |
| C19 | H22 | sing | 1.09Å | 1.10Å | |
| C20 | H23 | sing | 1.09Å | 1.10Å | |
| C20 | H24 | sing | 1.09Å | 1.10Å | |
| C22 | H25 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C14 | H28 | sing | 1.09Å | 1.10Å | |
| C14 | H29 | sing | 1.09Å | 1.10Å | |
| C15 | H30 | sing | 1.09Å | 1.10Å | |
| C2 | H31 | sing | 1.09Å | 1.10Å | |
| C2 | H32 | sing | 1.09Å | 1.10Å | |
| N1 | H33 | sing | 0.97Å | 1.00Å | |
| N2 | H34 | sing | 0.97Å | 1.00Å | |
| N3 | H35 | sing | 0.97Å | 1.00Å | |
| O4 | H36 | sing | 0.97Å | 0.95Å | |
| S1 | O10 | doub | 1.42Å | 34.09Å | |
| S1 | O9 | doub | 1.42Å | 34.09Å | |
| S1 | O11 | sing | 1.52Å | 34.09Å | |
| O11 | H21 | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C24 | O7 | 109.9° | 110.6° |
| F1 | C24 | O8 | 109.8° | 110.4° |
| F1 | C24 | F2 | 105.6° | 110.6° |
| O1 | C1 | C2 | 127.4° | 124.9° |
| O1 | C1 | N4 | 126.2° | 124.9° |
| C2 | C1 | N4 | 106.2° | 110.1° |
| C1 | C2 | C3 | 103.5° | 104.2° |
| C1 | C2 | H31 | 110.9° | 110.5° |
| C1 | C2 | H32 | 111.0° | 110.5° |
| C1 | N4 | C20 | 124.3° | 124.4° |
| C1 | N4 | C4 | 110.9° | 111.3° |
| O7 | C24 | O8 | 111.7° | 103.7° |
| O7 | C24 | F2 | 109.7° | 110.6° |
| C24 | O7 | C23 | 105.4° | 105.5° |
| O8 | C24 | F2 | 109.9° | 110.8° |
| C24 | O8 | C25 | 105.5° | 105.3° |
| O7 | C23 | C25 | 108.7° | 108.6° |
| O7 | C23 | C22 | 129.4° | 131.5° |
| C2 | C3 | C4 | 100.9° | 101.8° |
| C2 | C3 | H1 | 111.6° | 111.0° |
| C2 | C3 | H2 | 111.6° | 111.0° |
| C3 | C2 | H31 | 111.0° | 110.5° |
| C3 | C2 | H32 | 110.9° | 110.5° |
| O8 | C25 | C23 | 108.6° | 108.7° |
| O8 | C25 | C26 | 129.6° | 131.5° |
| C25 | C23 | C22 | 121.9° | 119.8° |
| C23 | C25 | C26 | 121.8° | 119.8° |
| C23 | C22 | C21 | 118.2° | 120.0° |
| C23 | C22 | H25 | 120.9° | 120.0° |
| C25 | C26 | C27 | 116.6° | 120.0° |
| C25 | C26 | H26 | 121.7° | 120.0° |
| C22 | C21 | C27 | 119.2° | 120.1° |
| C22 | C21 | C20 | 121.2° | 119.9° |
| C21 | C22 | H25 | 120.9° | 120.0° |
| C20 | N4 | C4 | 124.8° | 124.4° |
| N4 | C20 | C21 | 115.9° | 109.4° |
| N4 | C20 | H23 | 107.9° | 109.4° |
| N4 | C20 | H24 | 107.8° | 109.5° |
| N4 | C4 | C3 | 97.5° | 105.5° |
| N4 | C4 | C5 | 115.7° | 110.3° |
| N4 | C4 | H3 | 109.1° | 110.3° |
| C26 | C27 | C21 | 122.3° | 120.1° |
| C27 | C26 | H26 | 121.7° | 120.0° |
| C26 | C27 | H27 | 118.8° | 119.9° |
| C27 | C21 | C20 | 119.6° | 119.9° |
| C21 | C27 | H27 | 118.9° | 120.0° |
| C21 | C20 | H23 | 107.9° | 109.5° |
| C21 | C20 | H24 | 107.9° | 109.5° |
| O3 | C16 | N3 | 126.3° | 124.9° |
| O3 | C16 | C15 | 125.3° | 125.0° |
| C3 | C4 | C5 | 117.3° | 110.3° |
| C4 | C3 | H1 | 111.6° | 110.9° |
| C4 | C3 | H2 | 111.6° | 111.0° |
| C3 | C4 | H3 | 108.3° | 110.2° |
| C4 | C5 | O2 | 108.3° | 109.5° |
| C5 | C4 | H3 | 108.4° | 110.3° |
| C4 | C5 | H4 | 109.8° | 109.5° |
| C4 | C5 | H5 | 109.8° | 109.5° |
| N3 | C16 | C15 | 108.4° | 110.1° |
| C16 | N3 | C17 | 113.8° | 111.3° |
| C16 | N3 | H35 | 123.1° | 124.4° |
| C16 | C15 | C14 | 110.5° | 110.5° |
| C16 | C15 | C18 | 103.6° | 104.2° |
| C16 | C15 | H30 | 109.3° | 110.5° |
| N3 | C17 | C18 | 103.4° | 105.5° |
| N3 | C17 | H17 | 111.0° | 110.3° |
| N3 | C17 | H18 | 111.0° | 110.3° |
| C17 | N3 | H35 | 123.1° | 124.3° |
| O6 | C6 | O2 | 127.0° | 120.0° |
| O6 | C6 | N1 | 125.3° | 120.0° |
| C5 | O2 | C6 | 121.5° | 117.0° |
| O2 | C5 | H4 | 109.8° | 109.5° |
| O2 | C5 | H5 | 109.8° | 109.4° |
| C14 | C15 | C18 | 114.8° | 110.5° |
| C15 | C14 | C13 | 113.9° | 109.5° |
| C15 | C14 | H28 | 108.4° | 109.4° |
| C15 | C14 | H29 | 108.4° | 109.5° |
| C14 | C15 | H30 | 109.2° | 110.4° |
| C15 | C18 | C17 | 103.9° | 101.7° |
| C15 | C18 | H19 | 110.9° | 111.0° |
| C15 | C18 | H20 | 110.8° | 111.0° |
| C18 | C15 | H30 | 109.3° | 110.6° |
| O2 | C6 | N1 | 107.6° | 120.0° |
| C6 | N1 | C7 | 125.8° | 120.0° |
| C6 | N1 | H33 | 117.1° | 120.0° |
| C18 | C17 | H17 | 111.0° | 110.3° |
| C18 | C17 | H18 | 111.0° | 110.2° |
| C17 | C18 | H19 | 110.8° | 111.0° |
| C17 | C18 | H20 | 110.9° | 111.0° |
| C14 | C13 | N2 | 111.6° | 109.5° |
| C14 | C13 | C19 | 111.4° | 109.5° |
| C14 | C13 | H16 | 107.9° | 109.5° |
| C13 | C14 | H28 | 108.4° | 109.5° |
| C13 | C14 | H29 | 108.4° | 109.5° |
| C11 | C9 | C8 | 109.4° | 109.5° |
| C11 | C9 | C10 | 110.9° | 109.5° |
| C11 | C9 | H9 | 108.1° | 109.4° |
| C9 | C11 | H13 | 109.5° | 109.5° |
| C9 | C11 | H14 | 109.5° | 109.5° |
| C9 | C11 | H15 | 109.5° | 109.5° |
| N1 | C7 | C12 | 107.0° | 109.5° |
| N1 | C7 | C8 | 108.3° | 109.5° |
| N1 | C7 | H6 | 110.4° | 109.5° |
| C7 | N1 | H33 | 117.1° | 120.0° |
| C12 | C7 | C8 | 112.4° | 109.5° |
| C7 | C12 | N2 | 116.8° | 120.0° |
| C7 | C12 | O5 | 120.0° | 120.0° |
| C12 | C7 | H6 | 109.4° | 109.4° |
| C7 | C8 | C9 | 114.5° | 109.5° |
| C8 | C7 | H6 | 109.3° | 109.5° |
| C7 | C8 | H7 | 108.2° | 109.4° |
| C7 | C8 | H8 | 108.2° | 109.4° |
| C12 | N2 | C13 | 122.1° | 120.0° |
| N2 | C12 | O5 | 123.2° | 120.0° |
| C12 | N2 | H34 | 118.9° | 120.0° |
| N2 | C13 | C19 | 109.0° | 109.4° |
| N2 | C13 | H16 | 108.7° | 109.5° |
| C13 | N2 | H34 | 119.0° | 120.0° |
| C13 | C19 | O4 | 110.4° | 109.4° |
| C19 | C13 | H16 | 108.1° | 109.5° |
| C13 | C19 | S1 | 110.1° | 109.4° |
| C13 | C19 | H22 | 106.1° | 109.5° |
| C8 | C9 | C10 | 112.4° | 109.5° |
| C9 | C8 | H7 | 108.2° | 109.5° |
| C9 | C8 | H8 | 108.2° | 109.5° |
| C8 | C9 | H9 | 107.9° | 109.4° |
| C10 | C9 | H9 | 107.9° | 109.5° |
| C9 | C10 | H10 | 109.5° | 109.4° |
| C9 | C10 | H11 | 109.5° | 109.4° |
| C9 | C10 | H12 | 109.5° | 109.5° |
| O4 | C19 | S1 | 110.1° | 109.5° |
| O4 | C19 | H22 | 107.1° | 109.5° |
| C19 | O4 | H36 | 109.5° | 114.0° |
| H1 | C3 | H2 | 109.5° | 110.9° |
| H4 | C5 | H5 | 109.4° | 109.4° |
| H7 | C8 | H8 | 109.5° | 109.5° |
| H10 | C10 | H11 | 109.5° | 109.5° |
| H10 | C10 | H12 | 109.4° | 109.5° |
| H11 | C10 | H12 | 109.5° | 109.5° |
| H13 | C11 | H14 | 109.5° | 109.5° |
| H13 | C11 | H15 | 109.4° | 109.4° |
| H14 | C11 | H15 | 109.5° | 109.4° |
| H17 | C17 | H18 | 109.5° | 110.2° |
| H19 | C18 | H20 | 109.5° | 110.9° |
| S1 | C19 | H22 | 113.0° | 109.4° |
| C19 | S1 | O10 | 138.6° | 110.5° |
| C19 | S1 | O9 | 138.6° | 110.5° |
| C19 | S1 | O11 | 138.6° | 104.5° |
| H23 | C20 | H24 | 109.5° | 109.5° |
| H28 | C14 | H29 | 109.4° | 109.5° |
| H31 | C2 | H32 | 109.5° | 110.5° |
| O10 | S1 | O9 | 0.0° | 121.0° |
| O10 | S1 | O11 | 0.0° | 104.3° |
| O9 | S1 | O11 | 0.0° | 104.3° |
| S1 | O11 | H21 | 90.0° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C24 | O7 | O8 | 122.1° | 118.3° |
| F1 | C24 | O7 | F2 | 115.7° | 122.9° |
| F1 | C24 | O8 | F2 | 115.8° | 122.9° |
| F1 | C24 | O7 | C23 | 121.2° | 145.6° |
| F1 | C24 | O8 | C25 | 121.3° | 145.9° |
| O1 | C1 | C2 | N4 | 175.2° | 179.8° |
| O1 | C1 | C2 | C3 | 166.8° | 164.0° |
| O1 | C1 | N4 | C20 | 17.1° | 0.6° |
| O1 | C1 | N4 | C4 | 163.0° | 179.3° |
| O1 | C1 | C2 | H31 | 74.2° | 45.3° |
| O1 | C1 | C2 | H32 | 47.8° | 77.3° |
| C1 | C2 | C3 | H31 | 119.0° | 118.7° |
| C1 | C2 | C3 | H32 | 119.0° | 118.7° |
| C2 | C1 | N4 | C20 | 158.2° | 179.6° |
| C2 | C1 | N4 | C4 | 21.7° | 0.5° |
| C1 | C2 | C3 | C4 | 32.9° | 24.8° |
| C1 | C2 | C3 | H1 | 151.5° | 142.9° |
| C1 | C2 | C3 | H2 | 85.7° | 93.3° |
| C1 | C2 | H31 | H32 | 122.8° | 122.6° |
| N4 | C1 | C2 | C3 | 8.5° | 16.2° |
| C1 | N4 | C20 | C4 | 179.9° | 179.9° |
| C1 | N4 | C20 | C21 | 110.6° | 90.1° |
| C1 | N4 | C4 | C3 | 41.8° | 17.1° |
| C1 | N4 | C4 | C5 | 167.0° | 102.0° |
| C1 | N4 | C4 | H3 | 70.5° | 136.0° |
| C1 | N4 | C20 | H23 | 128.4° | 29.9° |
| C1 | N4 | C20 | H24 | 10.3° | 149.9° |
| N4 | C1 | C2 | H31 | 110.6° | 134.9° |
| N4 | C1 | C2 | H32 | 127.5° | 102.4° |
| O7 | C24 | O8 | F2 | 122.0° | 118.6° |
| O7 | C24 | O8 | C25 | 0.9° | 27.5° |
| C24 | O7 | C23 | C25 | 0.6° | 17.2° |
| C24 | O7 | C23 | C22 | 179.4° | 162.4° |
| O8 | C24 | O7 | C23 | 0.9° | 27.3° |
| C24 | O8 | C25 | C23 | 0.5° | 17.7° |
| C24 | O8 | C25 | C26 | 179.1° | 162.6° |
| F2 | C24 | O7 | C23 | 123.1° | 91.5° |
| F2 | C24 | O8 | C25 | 122.9° | 91.2° |
| O7 | C23 | C25 | O8 | 0.1° | 0.3° |
| O7 | C23 | C25 | C22 | 180.0° | 179.6° |
| O7 | C23 | C25 | C26 | 179.7° | 179.9° |
| O7 | C23 | C22 | C21 | 179.7° | 179.6° |
| O7 | C23 | C22 | H25 | 0.3° | 0.4° |
| C2 | C3 | C4 | N4 | 43.3° | 25.4° |
| C2 | C3 | C4 | H1 | 118.6° | 118.1° |
| C2 | C3 | C4 | H2 | 118.6° | 118.2° |
| C2 | C3 | C4 | C5 | 167.2° | 93.6° |
| C2 | C3 | H1 | H2 | 124.0° | 123.9° |
| C2 | C3 | C4 | H3 | 69.7° | 144.4° |
| C3 | C2 | H31 | H32 | 122.8° | 122.6° |
| O8 | C25 | C23 | C26 | 179.6° | 179.7° |
| O8 | C25 | C23 | C22 | 179.9° | 180.0° |
| O8 | C25 | C26 | C27 | 179.9° | 179.8° |
| O8 | C25 | C26 | H26 | 0.1° | 0.3° |
| C25 | C23 | C22 | C21 | 0.3° | 0.1° |
| C23 | C25 | C26 | C27 | 0.3° | 0.5° |
| C25 | C23 | C22 | H25 | 179.7° | 180.0° |
| C23 | C25 | C26 | H26 | 179.6° | 179.9° |
| C22 | C23 | C25 | C26 | 0.3° | 0.3° |
| C23 | C22 | C21 | H25 | 180.0° | 180.0° |
| C23 | C22 | C21 | C27 | 0.3° | 0.0° |
| C23 | C22 | C21 | C20 | 179.8° | 179.8° |
| C25 | C26 | C27 | H26 | 180.0° | 179.6° |
| C25 | C26 | C27 | C21 | 0.4° | 0.4° |
| C25 | C26 | C27 | H27 | 179.6° | 179.5° |
| C22 | C21 | C20 | N4 | 6.1° | 89.7° |
| C22 | C21 | C27 | C26 | 0.4° | 0.2° |
| C22 | C21 | C27 | C20 | 179.4° | 179.8° |
| C22 | C21 | C20 | H23 | 114.8° | 30.2° |
| C22 | C21 | C20 | H24 | 127.1° | 150.2° |
| C22 | C21 | C27 | H27 | 179.6° | 179.7° |
| N4 | C20 | C21 | C27 | 174.4° | 90.1° |
| N4 | C20 | C21 | H23 | 120.9° | 119.9° |
| N4 | C20 | C21 | H24 | 120.9° | 120.0° |
| C20 | N4 | C4 | C3 | 138.0° | 163.0° |
| C20 | N4 | C4 | C5 | 12.9° | 77.9° |
| C20 | N4 | C4 | H3 | 109.6° | 44.1° |
| N4 | C20 | H23 | H24 | 117.1° | 120.0° |
| C4 | N4 | C20 | C21 | 69.5° | 90.0° |
| N4 | C4 | C3 | C5 | 124.0° | 119.0° |
| N4 | C4 | C3 | H3 | 113.0° | 119.0° |
| N4 | C4 | C5 | H3 | 122.9° | 122.0° |
| N4 | C4 | C5 | O2 | 146.5° | 62.5° |
| N4 | C4 | C3 | H1 | 161.9° | 143.6° |
| N4 | C4 | C3 | H2 | 75.3° | 92.7° |
| N4 | C4 | C5 | H4 | 26.6° | 177.4° |
| N4 | C4 | C5 | H5 | 93.7° | 57.4° |
| C4 | N4 | C20 | H23 | 51.4° | 150.0° |
| C4 | N4 | C20 | H24 | 169.5° | 30.0° |
| C26 | C27 | C21 | H27 | 180.0° | 179.9° |
| C26 | C27 | C21 | C20 | 179.8° | 180.0° |
| C27 | C21 | C20 | H23 | 64.6° | 150.0° |
| C27 | C21 | C20 | H24 | 53.5° | 29.9° |
| C27 | C21 | C22 | H25 | 179.7° | 180.0° |
| C21 | C27 | C26 | H26 | 179.6° | 180.0° |
| C21 | C20 | H23 | H24 | 117.1° | 120.1° |
| C20 | C21 | C22 | H25 | 0.3° | 0.2° |
| C20 | C21 | C27 | H27 | 0.2° | 0.1° |
| O3 | C16 | N3 | C15 | 179.0° | 179.7° |
| O3 | C16 | N3 | C17 | 175.6° | 179.9° |
| O3 | C16 | C15 | C14 | 44.3° | 77.9° |
| O3 | C16 | C15 | C18 | 167.7° | 163.5° |
| O3 | C16 | C15 | H30 | 75.9° | 44.6° |
| O3 | C16 | N3 | H35 | 4.5° | 0.2° |
| C3 | C4 | C5 | H3 | 123.0° | 121.9° |
| C3 | C4 | C5 | O2 | 32.3° | 53.5° |
| C4 | C3 | H1 | H2 | 124.0° | 123.7° |
| C3 | C4 | C5 | H4 | 87.6° | 66.5° |
| C3 | C4 | C5 | H5 | 152.1° | 173.5° |
| C4 | C3 | C2 | H31 | 86.1° | 143.5° |
| C4 | C3 | C2 | H32 | 152.0° | 93.9° |
| C4 | C5 | O2 | H4 | 119.8° | 120.0° |
| C4 | C5 | O2 | H5 | 119.8° | 120.0° |
| C4 | C5 | O2 | C6 | 57.2° | 180.0° |
| C5 | C4 | C3 | H1 | 74.1° | 24.5° |
| C5 | C4 | C3 | H2 | 48.6° | 148.2° |
| C4 | C5 | H4 | H5 | 120.5° | 120.0° |
| C16 | N3 | C17 | H35 | 180.0° | 180.0° |
| N3 | C16 | C15 | C14 | 136.6° | 102.5° |
| N3 | C16 | C15 | C18 | 13.2° | 16.2° |
| C16 | N3 | C17 | C18 | 18.8° | 17.1° |
| C16 | N3 | C17 | H17 | 100.2° | 102.0° |
| C16 | N3 | C17 | H18 | 137.9° | 136.1° |
| N3 | C16 | C15 | H30 | 103.1° | 135.1° |
| C15 | C16 | N3 | C17 | 3.5° | 0.5° |
| C16 | C15 | C14 | C18 | 116.7° | 114.8° |
| C16 | C15 | C14 | H30 | 120.3° | 122.5° |
| C16 | C15 | C18 | H30 | 116.4° | 118.8° |
| C16 | C15 | C18 | C17 | 23.7° | 24.8° |
| C16 | C15 | C14 | C13 | 179.3° | 66.4° |
| C16 | C15 | C18 | H19 | 95.4° | 93.4° |
| C16 | C15 | C18 | H20 | 142.8° | 142.9° |
| C16 | C15 | C14 | H28 | 60.1° | 53.5° |
| C16 | C15 | C14 | H29 | 58.6° | 173.6° |
| C15 | C16 | N3 | H35 | 176.5° | 179.5° |
| N3 | C17 | C18 | C15 | 25.5° | 25.4° |
| N3 | C17 | C18 | H17 | 119.0° | 119.0° |
| N3 | C17 | C18 | H18 | 119.0° | 119.1° |
| N3 | C17 | H17 | H18 | 122.8° | 122.0° |
| N3 | C17 | C18 | H19 | 93.6° | 92.7° |
| N3 | C17 | C18 | H20 | 144.6° | 143.5° |
| O6 | C6 | O2 | C5 | 8.1° | 0.0° |
| O6 | C6 | O2 | N1 | 179.4° | 180.0° |
| O6 | C6 | N1 | C7 | 3.9° | 0.0° |
| O6 | C6 | N1 | H33 | 176.0° | 180.0° |
| C5 | O2 | C6 | N1 | 171.2° | 180.0° |
| O2 | C5 | C4 | H3 | 90.7° | 175.5° |
| O2 | C5 | H4 | H5 | 120.6° | 120.0° |
| C14 | C15 | C18 | H30 | 123.0° | 122.6° |
| C14 | C15 | C18 | C17 | 144.2° | 93.9° |
| C15 | C14 | C13 | H28 | 120.6° | 119.9° |
| C15 | C14 | C13 | H29 | 120.7° | 120.0° |
| C15 | C14 | C13 | N2 | 72.5° | 68.9° |
| C15 | C14 | C13 | C19 | 165.4° | 171.2° |
| C15 | C14 | C13 | H16 | 46.9° | 51.2° |
| C14 | C15 | C18 | H19 | 25.1° | 148.0° |
| C14 | C15 | C18 | H20 | 96.7° | 24.2° |
| C15 | C14 | H28 | H29 | 118.0° | 120.0° |
| C15 | C18 | C17 | H19 | 119.1° | 118.1° |
| C15 | C18 | C17 | H20 | 119.1° | 118.1° |
| C18 | C15 | C14 | C13 | 64.0° | 178.8° |
| C15 | C18 | C17 | H17 | 93.6° | 93.6° |
| C15 | C18 | C17 | H18 | 144.5° | 144.5° |
| C15 | C18 | H19 | H20 | 122.6° | 123.8° |
| C18 | C15 | C14 | H28 | 56.6° | 61.3° |
| C18 | C15 | C14 | H29 | 175.3° | 58.8° |
| O2 | C6 | N1 | C7 | 176.7° | 180.0° |
| C6 | O2 | C5 | H4 | 177.0° | 60.0° |
| C6 | O2 | C5 | H5 | 62.6° | 60.0° |
| O2 | C6 | N1 | H33 | 3.3° | 0.0° |
| C6 | N1 | C7 | H33 | 180.0° | 179.9° |
| C6 | N1 | C7 | C12 | 68.8° | 155.0° |
| C6 | N1 | C7 | C8 | 169.8° | 85.0° |
| C6 | N1 | C7 | H6 | 50.2° | 35.1° |
| C18 | C17 | H17 | H18 | 122.8° | 121.9° |
| C17 | C18 | H19 | H20 | 122.6° | 123.8° |
| C17 | C18 | C15 | H30 | 92.8° | 143.5° |
| C18 | C17 | N3 | H35 | 161.2° | 162.9° |
| C14 | C13 | N2 | C12 | 102.0° | 155.8° |
| C14 | C13 | N2 | C19 | 123.5° | 120.0° |
| C14 | C13 | N2 | H16 | 118.9° | 120.0° |
| C14 | C13 | C19 | H16 | 118.4° | 120.0° |
| C14 | C13 | C19 | O4 | 177.5° | 53.6° |
| C14 | C13 | C19 | S1 | 60.8° | 66.4° |
| C14 | C13 | C19 | H22 | 61.7° | 173.7° |
| C13 | C14 | H28 | H29 | 118.0° | 120.0° |
| C13 | C14 | C15 | H30 | 59.0° | 56.1° |
| C14 | C13 | N2 | H34 | 78.0° | 24.1° |
| C11 | C9 | C8 | C7 | 66.6° | 65.0° |
| C11 | C9 | C8 | C10 | 123.7° | 120.0° |
| C11 | C9 | C8 | H9 | 117.4° | 120.0° |
| C11 | C9 | C10 | H9 | 118.2° | 120.0° |
| C11 | C9 | C8 | H7 | 172.7° | 175.1° |
| C11 | C9 | C8 | H8 | 54.1° | 55.0° |
| C11 | C9 | C10 | H10 | 180.0° | 60.0° |
| C11 | C9 | C10 | H11 | 60.0° | 60.0° |
| C11 | C9 | C10 | H12 | 60.0° | 179.9° |
| C9 | C11 | H13 | H14 | 120.0° | 120.0° |
| C9 | C11 | H13 | H15 | 120.0° | 120.1° |
| C9 | C11 | H14 | H15 | 120.0° | 120.0° |
| N1 | C7 | C12 | C8 | 118.8° | 120.0° |
| N1 | C7 | C12 | H6 | 119.7° | 120.0° |
| N1 | C7 | C8 | H6 | 120.4° | 120.0° |
| N1 | C7 | C12 | N2 | 156.9° | 180.0° |
| N1 | C7 | C12 | O5 | 22.2° | 0.0° |
| N1 | C7 | C8 | C9 | 56.8° | 65.0° |
| N1 | C7 | C8 | H7 | 64.0° | 55.0° |
| N1 | C7 | C8 | H8 | 177.5° | 175.0° |
| C12 | C7 | C8 | H6 | 121.6° | 120.0° |
| C7 | C12 | N2 | O5 | 179.1° | 180.0° |
| C7 | C12 | N2 | C13 | 179.4° | 175.5° |
| C12 | C7 | C8 | C9 | 174.8° | 175.0° |
| C12 | C7 | C8 | H7 | 54.0° | 65.0° |
| C12 | C7 | C8 | H8 | 64.5° | 55.0° |
| C12 | C7 | N1 | H33 | 111.2° | 25.1° |
| C7 | C12 | N2 | H34 | 0.6° | 4.6° |
| C8 | C7 | C12 | N2 | 84.3° | 59.9° |
| C8 | C7 | C12 | O5 | 96.6° | 120.0° |
| C7 | C8 | C9 | H7 | 120.7° | 120.0° |
| C7 | C8 | C9 | H8 | 120.7° | 120.0° |
| C7 | C8 | C9 | C10 | 169.7° | 175.0° |
| C7 | C8 | H7 | H8 | 117.7° | 119.9° |
| C7 | C8 | C9 | H9 | 50.8° | 55.0° |
| C8 | C7 | N1 | H33 | 10.2° | 95.0° |
| C12 | N2 | C13 | H34 | 180.0° | 179.9° |
| C12 | N2 | C13 | C19 | 134.5° | 84.2° |
| N2 | C12 | C7 | H6 | 37.3° | 60.0° |
| C12 | N2 | C13 | H16 | 16.8° | 35.8° |
| C13 | N2 | C12 | O5 | 0.3° | 4.5° |
| N2 | C13 | C19 | H16 | 118.0° | 120.0° |
| N2 | C13 | C19 | O4 | 58.9° | 66.4° |
| N2 | C13 | C19 | S1 | 62.8° | 173.6° |
| N2 | C13 | C19 | H22 | 174.6° | 53.7° |
| N2 | C13 | C14 | H28 | 166.9° | 51.1° |
| N2 | C13 | C14 | H29 | 48.2° | 171.1° |
| O5 | C12 | C7 | H6 | 141.8° | 120.0° |
| O5 | C12 | N2 | H34 | 179.6° | 175.4° |
| C13 | C19 | O4 | S1 | 121.7° | 120.0° |
| C13 | C19 | O4 | H22 | 115.1° | 120.0° |
| C13 | C19 | S1 | H22 | 118.4° | 120.0° |
| C19 | C13 | C14 | H28 | 44.8° | 68.9° |
| C19 | C13 | C14 | H29 | 73.9° | 51.2° |
| C19 | C13 | N2 | H34 | 45.6° | 95.8° |
| C13 | C19 | O4 | H36 | 180.0° | 60.1° |
| C13 | C19 | S1 | O10 | 75.8° | 58.7° |
| C13 | C19 | S1 | O9 | 75.8° | 164.6° |
| C13 | C19 | S1 | O11 | 75.8° | 52.9° |
| C8 | C9 | C10 | H9 | 118.9° | 120.0° |
| C9 | C8 | C7 | H6 | 63.6° | 55.0° |
| C9 | C8 | H7 | H8 | 117.7° | 120.1° |
| C8 | C9 | C10 | H10 | 57.1° | 60.1° |
| C8 | C9 | C10 | H11 | 62.9° | 180.0° |
| C8 | C9 | C10 | H12 | 177.1° | 60.0° |
| C8 | C9 | C11 | H13 | 180.0° | 180.0° |
| C8 | C9 | C11 | H14 | 60.0° | 60.0° |
| C8 | C9 | C11 | H15 | 60.0° | 60.0° |
| C10 | C9 | C8 | H7 | 49.0° | 55.0° |
| C10 | C9 | C8 | H8 | 69.6° | 65.1° |
| C9 | C10 | H10 | H11 | 120.0° | 119.9° |
| C9 | C10 | H10 | H12 | 120.0° | 120.0° |
| C9 | C10 | H11 | H12 | 120.0° | 120.0° |
| C10 | C9 | C11 | H13 | 55.4° | 60.0° |
| C10 | C9 | C11 | H14 | 64.6° | 60.1° |
| C10 | C9 | C11 | H15 | 175.4° | 180.0° |
| O4 | C19 | C13 | H16 | 59.1° | 173.6° |
| O4 | C19 | S1 | H22 | 119.7° | 120.1° |
| O4 | C19 | S1 | O10 | 162.3° | 61.2° |
| O4 | C19 | S1 | O9 | 162.3° | 75.5° |
| O4 | C19 | S1 | O11 | 162.3° | 172.9° |
| H1 | C3 | C4 | H3 | 48.9° | 97.4° |
| H1 | C3 | C2 | H31 | 32.5° | 98.4° |
| H1 | C3 | C2 | H32 | 89.4° | 24.2° |
| H2 | C3 | C4 | H3 | 171.7° | 26.3° |
| H2 | C3 | C2 | H31 | 155.3° | 25.4° |
| H2 | C3 | C2 | H32 | 33.4° | 148.0° |
| H3 | C4 | C5 | H4 | 149.5° | 55.4° |
| H3 | C4 | C5 | H5 | 29.1° | 64.5° |
| H6 | C7 | C8 | H7 | 175.7° | 175.0° |
| H6 | C7 | C8 | H8 | 57.1° | 65.0° |
| H6 | C7 | N1 | H33 | 129.8° | 145.0° |
| H7 | C8 | C9 | H9 | 70.0° | 65.0° |
| H8 | C8 | C9 | H9 | 171.5° | 174.9° |
| H9 | C9 | C10 | H10 | 61.8° | 180.0° |
| H9 | C9 | C10 | H11 | 178.2° | 60.0° |
| H9 | C9 | C10 | H12 | 58.2° | 60.0° |
| H9 | C9 | C11 | H13 | 62.7° | 60.0° |
| H9 | C9 | C11 | H14 | 177.3° | 179.9° |
| H9 | C9 | C11 | H15 | 57.3° | 60.0° |
| H10 | C10 | H11 | H12 | 120.0° | 120.1° |
| H13 | C11 | H14 | H15 | 120.0° | 119.9° |
| H16 | C13 | C19 | S1 | 179.2° | 53.6° |
| H16 | C13 | C19 | H22 | 56.6° | 66.3° |
| H16 | C13 | C14 | H28 | 73.8° | 171.1° |
| H16 | C13 | C14 | H29 | 167.5° | 68.8° |
| H16 | C13 | N2 | H34 | 163.2° | 144.2° |
| H17 | C17 | C18 | H19 | 147.3° | 148.3° |
| H17 | C17 | C18 | H20 | 25.5° | 24.5° |
| H17 | C17 | N3 | H35 | 79.8° | 78.0° |
| H18 | C17 | C18 | H19 | 25.4° | 26.4° |
| H18 | C17 | C18 | H20 | 96.4° | 97.4° |
| H18 | C17 | N3 | H35 | 42.1° | 43.9° |
| H19 | C18 | C15 | H30 | 148.2° | 25.4° |
| H20 | C18 | C15 | H30 | 26.4° | 98.3° |
| S1 | C19 | O4 | H36 | 58.2° | 180.0° |
| C19 | S1 | O10 | O9 | 90.0° | 131.4° |
| C19 | S1 | O10 | O11 | 90.0° | 111.8° |
| C19 | S1 | O9 | O11 | 90.0° | 111.8° |
| C19 | S1 | O11 | H21 | 90.0° | 180.0° |
| H22 | C19 | O4 | H36 | 65.0° | 59.9° |
| H22 | C19 | S1 | O10 | 42.6° | 178.7° |
| H22 | C19 | S1 | O9 | 42.6° | 44.6° |
| H22 | C19 | S1 | O11 | 42.6° | 67.0° |
| H26 | C26 | C27 | H27 | 0.4° | 0.1° |
| H28 | C14 | C15 | H30 | 179.7° | 176.1° |
| H29 | C14 | C15 | H30 | 61.6° | 63.9° |
| O10 | S1 | O9 | O11 | 90.0° | 116.8° |
| O10 | S1 | O11 | H21 | 90.0° | 64.0° |
| O9 | S1 | O11 | H21 | 90.0° | 63.9° |
