A1AGT
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 | 1.36Å | 1.40Å | |
| O8 | C25 | sing | 1.37Å | 1.40Å | |
| C2 | C3 | sing | 1.55Å | 1.52Å | |
| C23 | C25 | doub | 1.39Å | 1.38Å | Aromatic |
| C23 | C22 | sing | 1.39Å | 1.37Å | Aromatic |
| C25 | C26 | sing | 1.39Å | 1.36Å | Aromatic |
| C26 | C27 | doub | 1.38Å | 1.40Å | Aromatic |
| C22 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| N4 | C20 | sing | 1.46Å | 1.46Å | |
| N4 | C4 | sing | 1.47Å | 1.47Å | |
| 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 | 1.54Å | 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 | |
| C17 | C18 | sing | 1.54Å | 1.52Å | |
| C6 | O2 | sing | 1.35Å | 1.35Å | |
| C6 | N1 | sing | 1.35Å | 1.34Å | |
| C14 | C13 | sing | 1.53Å | 1.53Å | |
| C11 | C9 | sing | 1.53Å | 1.52Å | |
| N2 | C13 | sing | 1.46Å | 1.46Å | |
| N2 | C12 | sing | 1.35Å | 1.34Å | |
| N1 | C7 | sing | 1.46Å | 1.45Å | |
| C7 | C12 | sing | 1.51Å | 1.52Å | |
| C7 | C8 | sing | 1.53Å | 1.52Å | |
| C13 | C19 | sing | 1.53Å | 1.50Å | |
| C9 | C8 | sing | 1.53Å | 1.52Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C12 | O5 | doub | 1.21Å | 1.24Å | |
| C19 | O4 | sing | 1.43Å | 1.42Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N3 | H2 | sing | 0.97Å | 1.00Å | |
| 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 | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å | |
| C20 | H16 | sing | 1.09Å | 1.10Å | |
| C20 | H17 | sing | 1.09Å | 1.10Å | |
| C22 | H18 | sing | 1.08Å | 1.08Å | |
| C26 | H19 | sing | 1.08Å | 1.08Å | |
| C19 | H20 | sing | 1.09Å | 1.10Å | |
| C19 | S1 | sing | 1.81Å | 1.07Å | |
| C18 | H22 | sing | 1.09Å | 1.10Å | |
| C18 | H23 | sing | 1.09Å | 1.10Å | |
| C3 | H24 | sing | 1.09Å | 1.10Å | |
| C3 | H25 | sing | 1.09Å | 1.10Å | |
| C11 | H26 | sing | 1.09Å | 1.10Å | |
| C11 | H27 | sing | 1.09Å | 1.10Å | |
| C11 | H28 | sing | 1.09Å | 1.10Å | |
| C9 | H29 | sing | 1.09Å | 1.10Å | |
| N2 | H30 | sing | 0.97Å | 1.00Å | |
| C2 | H31 | sing | 1.09Å | 1.10Å | |
| C2 | H32 | sing | 1.09Å | 1.10Å | |
| C14 | H33 | sing | 1.09Å | 1.10Å | |
| C14 | H34 | sing | 1.09Å | 1.10Å | |
| C27 | H35 | sing | 1.08Å | 1.08Å | |
| O4 | H36 | sing | 0.97Å | 0.95Å | |
| S1 | O11 | sing | 1.52Å | 34.08Å | |
| S1 | O9 | doub | 1.42Å | 34.08Å | |
| S1 | O10 | doub | 1.42Å | 34.08Å | |
| O11 | H21 | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C24 | O7 | 109.8° | 110.6° |
| F1 | C24 | O8 | 109.5° | 110.6° |
| F1 | C24 | F2 | 105.7° | 110.6° |
| O1 | C1 | C2 | 127.6° | 124.9° |
| O1 | C1 | N4 | 126.2° | 124.9° |
| C2 | C1 | N4 | 106.0° | 110.1° |
| C1 | C2 | C3 | 103.5° | 104.2° |
| C1 | C2 | H31 | 111.0° | 110.5° |
| C1 | C2 | H32 | 110.9° | 110.6° |
| C1 | N4 | C20 | 124.2° | 124.4° |
| C1 | N4 | C4 | 110.7° | 111.3° |
| O7 | C24 | O8 | 111.7° | 103.7° |
| O7 | C24 | F2 | 109.9° | 110.6° |
| C24 | O7 | C23 | 105.3° | 105.5° |
| O8 | C24 | F2 | 110.0° | 110.6° |
| C24 | O8 | C25 | 105.4° | 105.5° |
| O7 | C23 | C25 | 108.7° | 108.7° |
| O7 | C23 | C22 | 129.4° | 131.5° |
| O8 | C25 | C23 | 108.6° | 108.6° |
| O8 | C25 | C26 | 129.6° | 131.6° |
| C2 | C3 | C4 | 100.7° | 101.8° |
| C2 | C3 | H24 | 111.6° | 110.9° |
| C2 | C3 | H25 | 111.6° | 111.0° |
| C3 | C2 | H31 | 110.9° | 110.5° |
| C3 | C2 | H32 | 110.9° | 110.5° |
| C25 | C23 | C22 | 121.9° | 119.8° |
| C23 | C25 | C26 | 121.8° | 119.9° |
| C23 | C22 | C21 | 118.1° | 120.1° |
| C23 | C22 | H18 | 120.9° | 120.0° |
| C25 | C26 | C27 | 116.6° | 120.1° |
| C25 | C26 | H19 | 121.7° | 120.0° |
| C26 | C27 | C21 | 122.4° | 120.1° |
| C27 | C26 | H19 | 121.8° | 120.0° |
| C26 | C27 | H35 | 118.8° | 120.0° |
| C22 | C21 | C27 | 119.2° | 120.1° |
| C22 | C21 | C20 | 121.2° | 120.0° |
| C21 | C22 | H18 | 120.9° | 119.9° |
| C20 | N4 | C4 | 125.1° | 124.4° |
| N4 | C20 | C21 | 116.0° | 109.5° |
| N4 | C20 | H16 | 107.8° | 109.4° |
| N4 | C20 | H17 | 107.8° | 109.5° |
| N4 | C4 | C3 | 97.2° | 105.5° |
| N4 | C4 | C5 | 116.0° | 110.2° |
| N4 | C4 | H3 | 108.9° | 110.3° |
| C27 | C21 | C20 | 119.6° | 119.9° |
| C21 | C27 | H35 | 118.8° | 119.9° |
| C21 | C20 | H16 | 107.8° | 109.5° |
| C21 | C20 | H17 | 107.8° | 109.5° |
| O3 | C16 | N3 | 126.2° | 124.9° |
| O3 | C16 | C15 | 125.3° | 125.0° |
| C3 | C4 | C5 | 117.6° | 110.3° |
| C3 | C4 | H3 | 108.1° | 110.3° |
| C4 | C3 | H24 | 111.6° | 111.0° |
| C4 | C3 | H25 | 111.6° | 111.0° |
| C4 | C5 | O2 | 110.7° | 109.5° |
| C5 | C4 | H3 | 108.4° | 110.2° |
| C4 | C5 | H4 | 109.1° | 109.5° |
| C4 | C5 | H5 | 109.1° | 109.5° |
| N3 | C16 | C15 | 108.5° | 110.1° |
| C16 | N3 | C17 | 114.0° | 111.3° |
| C16 | N3 | H2 | 123.0° | 124.4° |
| C16 | C15 | C14 | 111.4° | 110.8° |
| C16 | C15 | C18 | 104.2° | 104.1° |
| C16 | C15 | H13 | 109.3° | 110.4° |
| N3 | C17 | C18 | 103.7° | 105.5° |
| C17 | N3 | H2 | 123.0° | 124.3° |
| N3 | C17 | H14 | 110.9° | 110.2° |
| N3 | C17 | H15 | 110.9° | 110.2° |
| O6 | C6 | O2 | 127.3° | 120.0° |
| O6 | C6 | N1 | 125.3° | 120.0° |
| C5 | O2 | C6 | 122.3° | 117.0° |
| O2 | C5 | H4 | 109.2° | 109.4° |
| O2 | C5 | H5 | 109.2° | 109.5° |
| C14 | C15 | C18 | 113.4° | 110.5° |
| C15 | C14 | C13 | 112.1° | 109.5° |
| C14 | C15 | H13 | 109.2° | 110.4° |
| C15 | C14 | H33 | 108.8° | 109.5° |
| C15 | C14 | H34 | 108.8° | 109.5° |
| C15 | C18 | C17 | 104.3° | 101.6° |
| C18 | C15 | H13 | 109.2° | 110.5° |
| C15 | C18 | H22 | 110.7° | 111.0° |
| C15 | C18 | H23 | 110.7° | 111.0° |
| C18 | C17 | H14 | 110.9° | 110.3° |
| C18 | C17 | H15 | 110.9° | 110.3° |
| C17 | C18 | H22 | 110.7° | 110.7° |
| C17 | C18 | H23 | 110.7° | 111.3° |
| O2 | C6 | N1 | 107.4° | 120.0° |
| C6 | N1 | C7 | 125.9° | 120.0° |
| C6 | N1 | H1 | 117.1° | 120.0° |
| C14 | C13 | N2 | 110.9° | 109.5° |
| C14 | C13 | C19 | 112.3° | 109.5° |
| C14 | C13 | H12 | 107.6° | 109.5° |
| C13 | C14 | H33 | 108.8° | 109.4° |
| C13 | C14 | H34 | 108.8° | 109.5° |
| C11 | C9 | C8 | 110.2° | 109.5° |
| C11 | C9 | C10 | 111.3° | 109.5° |
| C9 | C11 | H26 | 109.5° | 109.4° |
| C9 | C11 | H27 | 109.5° | 109.5° |
| C9 | C11 | H28 | 109.5° | 109.5° |
| C11 | C9 | H29 | 108.1° | 109.5° |
| C13 | N2 | C12 | 120.9° | 120.0° |
| N2 | C13 | C19 | 109.6° | 109.5° |
| N2 | C13 | H12 | 108.4° | 109.5° |
| C13 | N2 | H30 | 119.5° | 120.0° |
| N2 | C12 | C7 | 115.4° | 120.0° |
| N2 | C12 | O5 | 123.6° | 120.0° |
| C12 | N2 | H30 | 119.5° | 120.0° |
| N1 | C7 | C12 | 108.9° | 109.5° |
| N1 | C7 | C8 | 108.3° | 109.4° |
| C7 | N1 | H1 | 117.1° | 120.0° |
| N1 | C7 | H6 | 110.1° | 109.5° |
| C12 | C7 | C8 | 111.5° | 109.5° |
| C7 | C12 | O5 | 120.9° | 120.0° |
| C12 | C7 | H6 | 109.1° | 109.5° |
| C7 | C8 | C9 | 114.5° | 109.5° |
| C8 | C7 | H6 | 109.0° | 109.4° |
| C7 | C8 | H7 | 108.2° | 109.5° |
| C7 | C8 | H8 | 108.2° | 109.5° |
| C13 | C19 | O4 | 109.8° | 109.5° |
| C19 | C13 | H12 | 107.9° | 109.5° |
| C13 | C19 | H20 | 106.9° | 109.5° |
| C13 | C19 | S1 | 109.0° | 109.5° |
| C8 | C9 | C10 | 111.1° | 109.4° |
| C9 | C8 | H7 | 108.2° | 109.5° |
| C9 | C8 | H8 | 108.2° | 109.4° |
| C8 | C9 | H29 | 108.0° | 109.5° |
| C9 | C10 | H9 | 109.5° | 109.5° |
| C9 | C10 | H10 | 109.5° | 109.5° |
| C9 | C10 | H11 | 109.5° | 109.5° |
| C10 | C9 | H29 | 108.0° | 109.5° |
| O4 | C19 | H20 | 107.9° | 109.4° |
| O4 | C19 | S1 | 109.0° | 109.5° |
| C19 | O4 | H36 | 109.5° | 114.0° |
| H4 | C5 | H5 | 109.5° | 109.5° |
| H7 | C8 | H8 | 109.4° | 109.5° |
| H9 | C10 | H10 | 109.5° | 109.4° |
| H9 | C10 | H11 | 109.5° | 109.4° |
| H10 | C10 | H11 | 109.5° | 109.5° |
| H14 | C17 | H15 | 109.5° | 110.3° |
| H16 | C20 | H17 | 109.5° | 109.4° |
| H20 | C19 | S1 | 114.1° | 109.5° |
| C19 | S1 | O11 | 139.7° | 104.5° |
| C19 | S1 | O9 | 139.7° | 110.6° |
| C19 | S1 | O10 | 139.7° | 110.6° |
| H22 | C18 | H23 | 109.5° | 110.9° |
| H24 | C3 | H25 | 109.5° | 110.8° |
| H26 | C11 | H27 | 109.4° | 109.4° |
| H26 | C11 | H28 | 109.4° | 109.5° |
| H27 | C11 | H28 | 109.5° | 109.5° |
| H31 | C2 | H32 | 109.5° | 110.4° |
| H33 | C14 | H34 | 109.5° | 109.4° |
| O11 | S1 | O9 | 0.0° | 104.3° |
| O11 | S1 | O10 | 0.0° | 104.3° |
| S1 | O11 | H21 | 90.0° | 114.0° |
| O9 | S1 | O10 | 0.0° | 121.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C24 | O7 | O8 | 121.7° | 118.6° |
| F1 | C24 | O7 | F2 | 115.9° | 122.8° |
| F1 | C24 | O8 | F2 | 115.8° | 122.8° |
| F1 | C24 | O7 | C23 | 116.6° | 145.7° |
| F1 | C24 | O8 | C25 | 117.1° | 145.7° |
| O1 | C1 | C2 | N4 | 175.3° | 180.0° |
| O1 | C1 | C2 | C3 | 167.5° | 163.7° |
| O1 | C1 | N4 | C20 | 18.4° | 0.3° |
| O1 | C1 | N4 | C4 | 161.9° | 179.6° |
| O1 | C1 | C2 | H31 | 73.5° | 45.1° |
| O1 | C1 | C2 | H32 | 48.4° | 77.5° |
| C1 | C2 | C3 | H31 | 119.1° | 118.7° |
| C1 | C2 | C3 | H32 | 119.1° | 118.8° |
| C2 | C1 | N4 | C20 | 157.0° | 179.6° |
| C2 | C1 | N4 | C4 | 22.7° | 0.4° |
| C1 | C2 | C3 | C4 | 33.0° | 24.8° |
| C1 | C2 | C3 | H24 | 151.6° | 93.3° |
| C1 | C2 | C3 | H25 | 85.6° | 143.0° |
| C1 | C2 | H31 | H32 | 122.8° | 122.7° |
| N4 | C1 | C2 | C3 | 7.8° | 16.2° |
| C1 | N4 | C20 | C4 | 179.7° | 180.0° |
| C1 | N4 | C20 | C21 | 107.3° | 90.0° |
| C1 | N4 | C4 | C3 | 42.9° | 17.0° |
| C1 | N4 | C4 | C5 | 168.4° | 136.1° |
| C1 | N4 | C4 | H3 | 69.1° | 102.0° |
| C1 | N4 | C20 | H16 | 131.7° | 30.0° |
| C1 | N4 | C20 | H17 | 13.6° | 150.0° |
| N4 | C1 | C2 | H31 | 111.2° | 134.9° |
| N4 | C1 | C2 | H32 | 126.9° | 102.5° |
| O7 | C24 | O8 | F2 | 122.3° | 118.6° |
| O7 | C24 | O8 | C25 | 4.8° | 27.1° |
| C24 | O7 | C23 | C25 | 3.4° | 17.2° |
| C24 | O7 | C23 | C22 | 177.6° | 162.4° |
| O8 | C24 | O7 | C23 | 5.1° | 27.1° |
| C24 | O8 | C25 | C23 | 2.5° | 17.3° |
| C24 | O8 | C25 | C26 | 176.9° | 162.7° |
| F2 | C24 | O7 | C23 | 127.5° | 91.5° |
| F2 | C24 | O8 | C25 | 127.1° | 91.4° |
| O7 | C23 | C25 | O8 | 0.5° | 0.1° |
| O7 | C23 | C25 | C22 | 179.1° | 179.7° |
| O7 | C23 | C25 | C26 | 180.0° | 180.0° |
| O7 | C23 | C22 | C21 | 179.8° | 179.7° |
| O7 | C23 | C22 | H18 | 0.2° | 0.4° |
| O8 | C25 | C23 | C26 | 179.4° | 179.9° |
| O8 | C25 | C23 | C22 | 179.6° | 179.8° |
| O8 | C25 | C26 | C27 | 179.8° | 179.6° |
| O8 | C25 | C26 | H19 | 0.2° | 0.1° |
| C2 | C3 | C4 | N4 | 43.8° | 25.4° |
| C2 | C3 | C4 | H24 | 118.6° | 118.1° |
| C2 | C3 | C4 | H25 | 118.6° | 118.2° |
| C2 | C3 | C4 | C5 | 168.2° | 144.4° |
| C2 | C3 | C4 | H3 | 68.8° | 93.7° |
| C2 | C3 | H24 | H25 | 124.0° | 123.8° |
| C3 | C2 | H31 | H32 | 122.8° | 122.5° |
| C23 | C25 | C26 | C27 | 0.5° | 0.5° |
| C25 | C23 | C22 | C21 | 1.3° | 0.1° |
| C25 | C23 | C22 | H18 | 178.7° | 180.0° |
| C23 | C25 | C26 | H19 | 179.5° | 180.0° |
| C22 | C23 | C25 | C26 | 1.0° | 0.3° |
| C23 | C22 | C21 | H18 | 180.0° | 179.9° |
| C23 | C22 | C21 | C27 | 1.2° | 0.0° |
| C23 | C22 | C21 | C20 | 179.9° | 179.8° |
| C25 | C26 | C27 | H19 | 180.0° | 179.5° |
| C25 | C26 | C27 | C21 | 0.4° | 0.5° |
| C25 | C26 | C27 | H35 | 179.6° | 179.5° |
| C26 | C27 | C21 | C22 | 0.8° | 0.2° |
| C26 | C27 | C21 | H35 | 180.0° | 179.9° |
| C26 | C27 | C21 | C20 | 179.5° | 180.0° |
| C22 | C21 | C20 | N4 | 16.4° | 89.7° |
| C22 | C21 | C27 | C20 | 178.7° | 179.7° |
| C22 | C21 | C20 | H16 | 104.6° | 30.3° |
| C22 | C21 | C20 | H17 | 137.3° | 150.2° |
| C22 | C21 | C27 | H35 | 179.2° | 179.7° |
| N4 | C20 | C21 | C27 | 165.0° | 90.0° |
| N4 | C20 | C21 | H16 | 121.0° | 120.0° |
| N4 | C20 | C21 | H17 | 121.0° | 120.1° |
| C20 | N4 | C4 | C3 | 136.8° | 163.0° |
| C20 | N4 | C4 | C5 | 11.3° | 44.0° |
| C20 | N4 | C4 | H3 | 111.2° | 77.9° |
| N4 | C20 | H16 | H17 | 117.0° | 120.0° |
| C4 | N4 | C20 | C21 | 73.1° | 90.0° |
| N4 | C4 | C3 | C5 | 124.3° | 119.0° |
| N4 | C4 | C3 | H3 | 112.6° | 119.1° |
| N4 | C4 | C5 | H3 | 122.8° | 122.0° |
| N4 | C4 | C5 | O2 | 143.7° | 62.5° |
| N4 | C4 | C5 | H4 | 23.5° | 57.5° |
| N4 | C4 | C5 | H5 | 96.1° | 177.5° |
| C4 | N4 | C20 | H16 | 47.9° | 150.0° |
| C4 | N4 | C20 | H17 | 166.0° | 30.1° |
| N4 | C4 | C3 | H24 | 162.4° | 92.7° |
| N4 | C4 | C3 | H25 | 74.8° | 143.6° |
| C27 | C21 | C20 | H16 | 74.1° | 150.0° |
| C27 | C21 | C20 | H17 | 44.0° | 30.0° |
| C27 | C21 | C22 | H18 | 178.8° | 180.0° |
| C21 | C27 | C26 | H19 | 179.6° | 180.0° |
| C21 | C20 | H16 | H17 | 117.0° | 120.0° |
| C20 | C21 | C22 | H18 | 0.1° | 0.3° |
| C20 | C21 | C27 | H35 | 0.5° | 0.0° |
| O3 | C16 | N3 | C15 | 179.0° | 179.9° |
| O3 | C16 | N3 | C17 | 173.8° | 179.5° |
| O3 | C16 | C15 | C14 | 48.4° | 77.7° |
| O3 | C16 | C15 | C18 | 171.1° | 163.6° |
| O3 | C16 | N3 | H2 | 6.2° | 0.2° |
| O3 | C16 | C15 | H13 | 72.3° | 45.0° |
| C3 | C4 | C5 | H3 | 122.9° | 121.9° |
| C3 | C4 | C5 | O2 | 29.4° | 53.6° |
| C3 | C4 | C5 | H4 | 90.7° | 173.5° |
| C3 | C4 | C5 | H5 | 149.6° | 66.4° |
| C4 | C3 | H24 | H25 | 124.1° | 123.8° |
| C4 | C3 | C2 | H31 | 86.1° | 143.5° |
| C4 | C3 | C2 | H32 | 152.0° | 94.0° |
| C4 | C5 | O2 | H4 | 120.2° | 120.0° |
| C4 | C5 | O2 | H5 | 120.2° | 120.0° |
| C4 | C5 | O2 | C6 | 58.7° | 180.0° |
| C4 | C5 | H4 | H5 | 119.4° | 120.1° |
| C5 | C4 | C3 | H24 | 73.3° | 26.3° |
| C5 | C4 | C3 | H25 | 49.6° | 97.4° |
| C16 | N3 | C17 | H2 | 180.0° | 179.8° |
| N3 | C16 | C15 | C14 | 132.5° | 102.3° |
| N3 | C16 | C15 | C18 | 9.9° | 16.5° |
| C16 | N3 | C17 | C18 | 18.0° | 17.3° |
| N3 | C16 | C15 | H13 | 106.7° | 135.1° |
| C16 | N3 | C17 | H14 | 101.1° | 136.3° |
| C16 | N3 | C17 | H15 | 137.1° | 101.8° |
| C15 | C16 | N3 | C17 | 5.2° | 0.4° |
| C16 | C15 | C14 | C18 | 117.2° | 114.8° |
| C16 | C15 | C14 | H13 | 120.8° | 122.6° |
| C16 | C15 | C18 | H13 | 116.6° | 118.5° |
| C16 | C15 | C18 | C17 | 19.9° | 25.2° |
| C16 | C15 | C14 | C13 | 175.8° | 70.1° |
| C15 | C16 | N3 | H2 | 174.8° | 179.8° |
| C16 | C15 | C18 | H22 | 99.2° | 142.9° |
| C16 | C15 | C18 | H23 | 139.1° | 93.3° |
| C16 | C15 | C14 | H33 | 63.8° | 49.9° |
| C16 | C15 | C14 | H34 | 55.4° | 169.9° |
| N3 | C17 | C18 | C15 | 22.6° | 25.8° |
| N3 | C17 | C18 | H14 | 119.1° | 119.0° |
| N3 | C17 | C18 | H15 | 119.1° | 119.0° |
| N3 | C17 | H14 | H15 | 122.7° | 121.9° |
| N3 | C17 | C18 | H22 | 96.6° | 143.7° |
| N3 | C17 | C18 | H23 | 141.8° | 92.5° |
| O6 | C6 | O2 | C5 | 6.9° | 0.0° |
| O6 | C6 | O2 | N1 | 179.1° | 179.9° |
| O6 | C6 | N1 | C7 | 1.7° | 4.9° |
| O6 | C6 | N1 | H1 | 178.3° | 175.3° |
| C5 | O2 | C6 | N1 | 174.0° | 180.0° |
| O2 | C5 | C4 | H3 | 93.5° | 175.5° |
| O2 | C5 | H4 | H5 | 119.4° | 119.9° |
| C14 | C15 | C18 | H13 | 122.0° | 122.5° |
| C14 | C15 | C18 | C17 | 141.3° | 93.8° |
| C15 | C14 | C13 | H33 | 120.4° | 120.1° |
| C15 | C14 | C13 | H34 | 120.4° | 120.0° |
| C15 | C14 | C13 | N2 | 69.7° | 66.4° |
| C15 | C14 | C13 | C19 | 167.3° | 173.5° |
| C15 | C14 | C13 | H12 | 48.8° | 53.5° |
| C14 | C15 | C18 | H22 | 22.1° | 23.9° |
| C14 | C15 | C18 | H23 | 99.6° | 147.7° |
| C15 | C14 | H33 | H34 | 118.8° | 120.0° |
| C15 | C18 | C17 | H22 | 119.2° | 117.9° |
| C15 | C18 | C17 | H23 | 119.2° | 118.2° |
| C18 | C15 | C14 | C13 | 67.0° | 175.0° |
| C15 | C18 | C17 | H14 | 96.5° | 144.7° |
| C15 | C18 | C17 | H15 | 141.7° | 93.2° |
| C15 | C18 | H22 | H23 | 122.4° | 123.8° |
| C18 | C15 | C14 | H33 | 53.4° | 65.0° |
| C18 | C15 | C14 | H34 | 172.6° | 55.0° |
| C18 | C17 | N3 | H2 | 162.0° | 162.9° |
| C17 | C18 | C15 | H13 | 96.7° | 143.7° |
| C18 | C17 | H14 | H15 | 122.6° | 122.1° |
| C17 | C18 | H22 | H23 | 122.4° | 124.1° |
| O2 | C6 | N1 | C7 | 179.2° | 175.0° |
| O2 | C6 | N1 | H1 | 0.8° | 4.8° |
| C6 | O2 | C5 | H4 | 178.9° | 60.0° |
| C6 | O2 | C5 | H5 | 61.4° | 60.0° |
| C6 | N1 | C7 | H1 | 180.0° | 179.8° |
| C6 | N1 | C7 | C12 | 79.7° | 158.6° |
| C6 | N1 | C7 | C8 | 158.9° | 81.4° |
| C6 | N1 | C7 | H6 | 39.8° | 38.5° |
| C14 | C13 | N2 | C19 | 124.5° | 120.0° |
| C14 | C13 | N2 | H12 | 117.9° | 120.0° |
| C14 | C13 | N2 | C12 | 135.7° | 155.0° |
| C14 | C13 | C19 | H12 | 118.4° | 120.0° |
| C14 | C13 | C19 | O4 | 60.3° | 174.3° |
| C13 | C14 | C15 | H13 | 55.0° | 52.5° |
| C14 | C13 | C19 | H20 | 177.1° | 54.4° |
| C14 | C13 | C19 | S1 | 59.1° | 65.7° |
| C14 | C13 | N2 | H30 | 44.4° | 25.1° |
| C13 | C14 | H33 | H34 | 118.8° | 119.9° |
| C11 | C9 | C8 | C7 | 62.6° | 173.4° |
| C11 | C9 | C8 | C10 | 123.9° | 120.0° |
| C11 | C9 | C8 | H29 | 117.9° | 120.0° |
| C11 | C9 | C10 | H29 | 118.5° | 120.0° |
| C11 | C9 | C8 | H7 | 176.7° | 66.6° |
| C11 | C9 | C8 | H8 | 58.1° | 53.4° |
| C11 | C9 | C10 | H9 | 180.0° | 64.4° |
| C11 | C9 | C10 | H10 | 60.0° | 175.6° |
| C11 | C9 | C10 | H11 | 60.0° | 55.5° |
| C9 | C11 | H26 | H27 | 120.0° | 120.0° |
| C9 | C11 | H26 | H28 | 120.0° | 120.0° |
| C9 | C11 | H27 | H28 | 120.0° | 120.1° |
| C13 | N2 | C12 | H30 | 180.0° | 179.9° |
| C13 | N2 | C12 | C7 | 177.5° | 176.1° |
| N2 | C13 | C19 | H12 | 117.9° | 120.0° |
| C13 | N2 | C12 | O5 | 0.9° | 3.8° |
| N2 | C13 | C19 | O4 | 176.0° | 54.3° |
| N2 | C13 | C19 | H20 | 59.2° | 65.6° |
| N2 | C13 | C19 | S1 | 64.7° | 174.3° |
| N2 | C13 | C14 | H33 | 169.9° | 53.6° |
| N2 | C13 | C14 | H34 | 50.7° | 173.6° |
| N2 | C12 | C7 | N1 | 123.0° | 166.0° |
| N2 | C12 | C7 | O5 | 178.4° | 179.9° |
| N2 | C12 | C7 | C8 | 117.5° | 74.0° |
| C12 | N2 | C13 | C19 | 99.8° | 84.9° |
| N2 | C12 | C7 | H6 | 2.9° | 45.9° |
| C12 | N2 | C13 | H12 | 17.7° | 35.1° |
| N1 | C7 | C12 | C8 | 119.4° | 120.0° |
| N1 | C7 | C12 | H6 | 120.1° | 120.1° |
| N1 | C7 | C8 | H6 | 119.8° | 120.0° |
| N1 | C7 | C8 | C9 | 52.5° | 174.5° |
| N1 | C7 | C12 | O5 | 55.4° | 13.9° |
| N1 | C7 | C8 | H7 | 68.3° | 54.5° |
| N1 | C7 | C8 | H8 | 173.2° | 65.5° |
| C12 | C7 | C8 | H6 | 120.5° | 120.0° |
| C12 | C7 | C8 | C9 | 172.2° | 65.4° |
| C12 | C7 | N1 | H1 | 100.3° | 21.7° |
| C12 | C7 | C8 | H7 | 51.5° | 174.6° |
| C12 | C7 | C8 | H8 | 67.0° | 54.5° |
| C7 | C12 | N2 | H30 | 2.5° | 4.0° |
| C7 | C8 | C9 | H7 | 120.7° | 120.0° |
| C7 | C8 | C9 | H8 | 120.7° | 120.0° |
| C7 | C8 | C9 | C10 | 173.5° | 66.6° |
| C8 | C7 | C12 | O5 | 64.0° | 106.1° |
| C8 | C7 | N1 | H1 | 21.1° | 98.3° |
| C7 | C8 | H7 | H8 | 117.7° | 120.0° |
| C7 | C8 | C9 | H29 | 55.3° | 53.3° |
| C13 | C19 | O4 | H20 | 116.2° | 120.0° |
| C13 | C19 | O4 | S1 | 119.4° | 120.0° |
| C13 | C19 | H20 | S1 | 120.6° | 120.0° |
| C19 | C13 | N2 | H30 | 80.2° | 94.9° |
| C19 | C13 | C14 | H33 | 46.9° | 66.4° |
| C19 | C13 | C14 | H34 | 72.3° | 53.5° |
| C13 | C19 | O4 | H36 | 180.0° | 60.0° |
| C13 | C19 | S1 | O11 | 73.0° | 70.3° |
| C13 | C19 | S1 | O9 | 73.0° | 178.1° |
| C13 | C19 | S1 | O10 | 73.0° | 41.4° |
| C8 | C9 | C10 | H29 | 118.3° | 120.0° |
| C9 | C8 | C7 | H6 | 67.3° | 54.5° |
| C9 | C8 | H7 | H8 | 117.7° | 120.0° |
| C8 | C9 | C10 | H9 | 56.7° | 175.6° |
| C8 | C9 | C10 | H10 | 63.2° | 55.6° |
| C8 | C9 | C10 | H11 | 176.8° | 64.5° |
| C8 | C9 | C11 | H26 | 180.0° | 60.0° |
| C8 | C9 | C11 | H27 | 60.0° | 180.0° |
| C8 | C9 | C11 | H28 | 60.0° | 59.9° |
| C10 | C9 | C8 | H7 | 52.8° | 53.4° |
| C10 | C9 | C8 | H8 | 65.8° | 173.4° |
| C9 | C10 | H9 | H10 | 120.0° | 120.1° |
| C9 | C10 | H9 | H11 | 120.0° | 120.0° |
| C9 | C10 | H10 | H11 | 120.0° | 120.1° |
| C10 | C9 | C11 | H26 | 56.2° | 180.0° |
| C10 | C9 | C11 | H27 | 63.8° | 60.0° |
| C10 | C9 | C11 | H28 | 176.2° | 60.0° |
| O5 | C12 | C7 | H6 | 175.5° | 134.0° |
| O5 | C12 | N2 | H30 | 179.1° | 176.1° |
| O4 | C19 | C13 | H12 | 58.1° | 65.7° |
| O4 | C19 | H20 | S1 | 121.4° | 120.0° |
| O4 | C19 | S1 | O11 | 46.9° | 169.7° |
| O4 | C19 | S1 | O9 | 46.9° | 58.1° |
| O4 | C19 | S1 | O10 | 46.9° | 78.6° |
| H1 | N1 | C7 | H6 | 140.2° | 141.7° |
| H2 | N3 | C17 | H14 | 78.9° | 44.0° |
| H2 | N3 | C17 | H15 | 42.9° | 78.0° |
| H3 | C4 | C5 | H4 | 146.3° | 64.5° |
| H3 | C4 | C5 | H5 | 26.7° | 55.5° |
| H3 | C4 | C3 | H24 | 49.7° | 148.2° |
| H3 | C4 | C3 | H25 | 172.6° | 24.5° |
| H6 | C7 | C8 | H7 | 171.9° | 65.5° |
| H6 | C7 | C8 | H8 | 53.4° | 174.5° |
| H7 | C8 | C9 | H29 | 65.5° | 173.3° |
| H8 | C8 | C9 | H29 | 176.0° | 66.6° |
| H9 | C10 | H10 | H11 | 120.0° | 119.9° |
| H9 | C10 | C9 | H29 | 61.5° | 55.6° |
| H10 | C10 | C9 | H29 | 178.5° | 64.4° |
| H11 | C10 | C9 | H29 | 58.5° | 175.5° |
| H12 | C13 | C19 | H20 | 58.7° | 174.3° |
| H12 | C13 | C19 | S1 | 177.5° | 54.3° |
| H12 | C13 | N2 | H30 | 162.3° | 145.1° |
| H12 | C13 | C14 | H33 | 71.6° | 173.6° |
| H12 | C13 | C14 | H34 | 169.2° | 66.5° |
| H13 | C15 | C18 | H22 | 144.1° | 98.6° |
| H13 | C15 | C18 | H23 | 22.5° | 25.2° |
| H13 | C15 | C14 | H33 | 175.4° | 172.5° |
| H13 | C15 | C14 | H34 | 65.4° | 67.5° |
| H14 | C17 | C18 | H22 | 144.3° | 97.3° |
| H14 | C17 | C18 | H23 | 22.7° | 26.5° |
| H15 | C17 | C18 | H22 | 22.5° | 24.7° |
| H15 | C17 | C18 | H23 | 99.1° | 148.5° |
| H19 | C26 | C27 | H35 | 0.5° | 0.1° |
| H20 | C19 | O4 | H36 | 63.9° | 60.0° |
| H20 | C19 | S1 | O11 | 167.6° | 49.8° |
| H20 | C19 | S1 | O9 | 167.6° | 61.9° |
| H20 | C19 | S1 | O10 | 167.6° | 161.4° |
| S1 | C19 | O4 | H36 | 60.6° | 180.0° |
| C19 | S1 | O11 | O9 | 90.0° | 116.1° |
| C19 | S1 | O11 | O10 | 90.0° | 116.1° |
| C19 | S1 | O9 | O10 | 90.0° | 131.5° |
| C19 | S1 | O11 | H21 | 90.0° | 180.0° |
| H24 | C3 | C2 | H31 | 32.5° | 25.3° |
| H24 | C3 | C2 | H32 | 89.4° | 147.8° |
| H25 | C3 | C2 | H31 | 155.3° | 98.3° |
| H25 | C3 | C2 | H32 | 33.5° | 24.1° |
| H26 | C11 | H27 | H28 | 120.0° | 120.0° |
| H26 | C11 | C9 | H29 | 62.2° | 60.0° |
| H27 | C11 | C9 | H29 | 177.8° | 60.0° |
| H28 | C11 | C9 | H29 | 57.8° | 180.0° |
| O11 | S1 | O9 | O10 | 90.0° | 116.7° |
| O9 | S1 | O11 | H21 | 90.0° | 63.9° |
| O10 | S1 | O11 | H21 | 90.0° | 63.9° |
