A1AGO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C24 | sing | 1.40Å | 1.38Å | |
| F2 | C24 | sing | 1.40Å | 1.38Å | |
| C11 | C9 | sing | 1.53Å | 1.52Å | |
| C24 | C23 | sing | 1.53Å | 1.49Å | |
| C24 | C25 | sing | 1.53Å | 1.49Å | |
| C23 | C22 | sing | 1.53Å | 1.53Å | |
| C9 | C10 | sing | 1.53Å | 1.51Å | |
| C9 | C8 | sing | 1.53Å | 1.52Å | |
| C25 | C26 | sing | 1.53Å | 1.53Å | |
| C22 | C21 | sing | 1.53Å | 1.52Å | |
| C26 | C21 | sing | 1.53Å | 1.52Å | |
| C8 | C7 | sing | 1.53Å | 1.52Å | |
| C21 | C20 | sing | 1.53Å | 1.52Å | |
| N1 | C7 | sing | 1.46Å | 1.45Å | |
| N1 | C6 | sing | 1.35Å | 1.34Å | |
| C20 | N4 | sing | 1.47Å | 1.45Å | |
| C7 | C12 | sing | 1.51Å | 1.53Å | |
| O2 | C6 | sing | 1.35Å | 1.34Å | |
| O2 | C5 | sing | 1.45Å | 1.45Å | |
| C6 | O6 | doub | 1.21Å | 1.22Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C4 | N4 | sing | 1.47Å | 1.47Å | |
| C4 | C3 | sing | 1.54Å | 1.53Å | |
| N4 | C1 | sing | 1.34Å | 1.34Å | |
| C12 | O5 | doub | 1.21Å | 1.24Å | |
| C12 | N2 | sing | 1.35Å | 1.34Å | |
| C3 | C2 | sing | 1.55Å | 1.51Å | |
| C1 | O1 | doub | 1.21Å | 1.23Å | |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| N2 | C13 | sing | 1.47Å | 1.46Å | |
| O4 | C19 | sing | 1.43Å | 1.42Å | |
| C13 | C19 | sing | 1.53Å | 1.51Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C15 | C18 | sing | 1.55Å | 1.53Å | |
| C15 | C16 | sing | 1.51Å | 1.52Å | |
| C18 | C17 | sing | 1.54Å | 1.52Å | |
| C17 | N3 | sing | 1.47Å | 1.46Å | |
| C16 | O3 | doub | 1.21Å | 1.23Å | |
| C16 | N3 | sing | 1.34Å | 1.33Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | 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 | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C17 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C21 | H14 | sing | 1.09Å | 1.10Å | |
| N1 | H15 | sing | 0.97Å | 1.00Å | |
| N3 | H16 | sing | 0.97Å | 1.00Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| C10 | H18 | sing | 1.09Å | 1.10Å | |
| C10 | H19 | sing | 1.09Å | 1.10Å | |
| C10 | H20 | sing | 1.09Å | 1.10Å | |
| C13 | H21 | sing | 1.09Å | 1.10Å | |
| C14 | H22 | sing | 1.09Å | 1.10Å | |
| C14 | H23 | sing | 1.09Å | 1.10Å | |
| C22 | H24 | sing | 1.09Å | 1.10Å | |
| C22 | H25 | sing | 1.09Å | 1.10Å | |
| C25 | H26 | sing | 1.09Å | 1.10Å | |
| C25 | H27 | sing | 1.09Å | 1.10Å | |
| C3 | H28 | sing | 1.09Å | 1.10Å | |
| C3 | H29 | sing | 1.09Å | 1.10Å | |
| C11 | H30 | sing | 1.09Å | 1.10Å | |
| C11 | H31 | sing | 1.09Å | 1.10Å | |
| C11 | H32 | sing | 1.09Å | 1.10Å | |
| C19 | H33 | sing | 1.09Å | 1.10Å | |
| C19 | S1 | sing | 1.81Å | 1.07Å | |
| C20 | H35 | sing | 1.09Å | 1.10Å | |
| C20 | H36 | sing | 1.09Å | 1.10Å | |
| C23 | H37 | sing | 1.09Å | 1.10Å | |
| C23 | H38 | sing | 1.09Å | 1.10Å | |
| C26 | H39 | sing | 1.09Å | 1.10Å | |
| C26 | H40 | sing | 1.09Å | 1.10Å | |
| N2 | H41 | sing | 0.97Å | 1.00Å | |
| O4 | H42 | sing | 0.97Å | 0.95Å | |
| S1 | O7 | doub | 1.42Å | 20.39Å | |
| S1 | O9 | sing | 1.52Å | 20.39Å | |
| S1 | O8 | doub | 1.42Å | 20.39Å | |
| O9 | H34 | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C24 | F2 | 104.6° | 109.5° |
| F1 | C24 | C23 | 109.4° | 109.5° |
| F1 | C24 | C25 | 109.3° | 109.4° |
| F2 | C24 | C23 | 109.5° | 109.5° |
| F2 | C24 | C25 | 109.5° | 109.5° |
| C11 | C9 | C10 | 110.4° | 109.5° |
| C11 | C9 | C8 | 110.2° | 109.5° |
| C11 | C9 | H17 | 108.2° | 109.5° |
| C9 | C11 | H30 | 109.5° | 109.5° |
| C9 | C11 | H31 | 109.5° | 109.5° |
| C9 | C11 | H32 | 109.4° | 109.4° |
| C23 | C24 | C25 | 114.1° | 109.4° |
| C24 | C23 | C22 | 110.7° | 109.5° |
| C24 | C23 | H37 | 109.2° | 109.4° |
| C24 | C23 | H38 | 109.2° | 109.4° |
| C24 | C25 | C26 | 110.7° | 109.5° |
| C24 | C25 | H26 | 109.2° | 109.5° |
| C24 | C25 | H27 | 109.2° | 109.5° |
| C23 | C22 | C21 | 111.2° | 109.5° |
| C23 | C22 | H24 | 109.1° | 109.5° |
| C23 | C22 | H25 | 109.0° | 109.5° |
| C22 | C23 | H37 | 109.2° | 109.5° |
| C22 | C23 | H38 | 109.2° | 109.5° |
| C10 | C9 | C8 | 111.4° | 109.5° |
| C10 | C9 | H17 | 108.3° | 109.5° |
| C9 | C10 | H18 | 109.5° | 109.5° |
| C9 | C10 | H19 | 109.5° | 109.5° |
| C9 | C10 | H20 | 109.4° | 109.5° |
| C9 | C8 | C7 | 115.0° | 109.5° |
| C9 | C8 | H7 | 108.1° | 109.4° |
| C9 | C8 | H8 | 108.1° | 109.5° |
| C8 | C9 | H17 | 108.2° | 109.4° |
| C25 | C26 | C21 | 111.2° | 109.5° |
| C26 | C25 | H26 | 109.2° | 109.5° |
| C26 | C25 | H27 | 109.2° | 109.5° |
| C25 | C26 | H39 | 109.0° | 109.5° |
| C25 | C26 | H40 | 109.0° | 109.5° |
| C22 | C21 | C26 | 109.4° | 109.4° |
| C22 | C21 | C20 | 111.9° | 109.5° |
| C22 | C21 | H14 | 107.8° | 109.5° |
| C21 | C22 | H24 | 109.0° | 109.5° |
| C21 | C22 | H25 | 109.1° | 109.4° |
| C26 | C21 | C20 | 111.9° | 109.5° |
| C26 | C21 | H14 | 107.8° | 109.5° |
| C21 | C26 | H39 | 109.0° | 109.4° |
| C21 | C26 | H40 | 109.0° | 109.5° |
| C8 | C7 | N1 | 112.3° | 109.5° |
| C8 | C7 | C12 | 111.0° | 109.5° |
| C8 | C7 | H6 | 107.8° | 109.5° |
| C7 | C8 | H7 | 108.1° | 109.5° |
| C7 | C8 | H8 | 108.1° | 109.5° |
| C21 | C20 | N4 | 112.6° | 109.5° |
| C20 | C21 | H14 | 107.8° | 109.5° |
| C21 | C20 | H35 | 108.7° | 109.5° |
| C21 | C20 | H36 | 108.7° | 109.5° |
| C7 | N1 | C6 | 120.6° | 120.0° |
| N1 | C7 | C12 | 109.2° | 109.5° |
| N1 | C7 | H6 | 108.7° | 109.5° |
| C7 | N1 | H15 | 119.7° | 120.0° |
| N1 | C6 | O2 | 110.6° | 120.0° |
| N1 | C6 | O6 | 125.4° | 120.0° |
| C6 | N1 | H15 | 119.7° | 120.0° |
| C20 | N4 | C4 | 119.0° | 124.4° |
| C20 | N4 | C1 | 127.4° | 124.4° |
| N4 | C20 | H35 | 108.7° | 109.5° |
| N4 | C20 | H36 | 108.7° | 109.4° |
| C7 | C12 | O5 | 121.5° | 120.0° |
| C7 | C12 | N2 | 115.5° | 120.0° |
| C12 | C7 | H6 | 107.7° | 109.4° |
| C6 | O2 | C5 | 114.0° | 117.0° |
| O2 | C6 | O6 | 123.9° | 120.0° |
| O2 | C5 | C4 | 108.0° | 109.5° |
| O2 | C5 | H4 | 109.9° | 109.5° |
| O2 | C5 | H5 | 109.8° | 109.5° |
| C5 | C4 | N4 | 111.7° | 110.2° |
| C5 | C4 | C3 | 111.8° | 110.3° |
| C5 | C4 | H3 | 110.0° | 110.3° |
| C4 | C5 | H4 | 109.8° | 109.5° |
| C4 | C5 | H5 | 109.8° | 109.4° |
| N4 | C4 | C3 | 102.7° | 105.4° |
| C4 | N4 | C1 | 113.6° | 111.2° |
| N4 | C4 | H3 | 110.7° | 110.2° |
| C4 | C3 | C2 | 103.8° | 101.8° |
| C3 | C4 | H3 | 109.8° | 110.3° |
| C4 | C3 | H28 | 110.9° | 111.0° |
| C4 | C3 | H29 | 110.9° | 111.0° |
| N4 | C1 | O1 | 125.8° | 124.9° |
| N4 | C1 | C2 | 107.5° | 110.1° |
| O5 | C12 | N2 | 123.1° | 120.0° |
| C12 | N2 | C13 | 122.8° | 120.0° |
| C12 | N2 | H41 | 118.6° | 120.0° |
| C3 | C2 | C1 | 103.7° | 104.3° |
| C3 | C2 | H1 | 110.9° | 110.5° |
| C3 | C2 | H2 | 110.9° | 110.5° |
| C2 | C3 | H28 | 110.8° | 110.9° |
| C2 | C3 | H29 | 110.8° | 110.9° |
| O1 | C1 | C2 | 126.6° | 124.9° |
| C1 | C2 | H1 | 110.9° | 110.5° |
| C1 | C2 | H2 | 110.9° | 110.5° |
| N2 | C13 | C19 | 110.9° | 109.5° |
| N2 | C13 | C14 | 109.8° | 109.5° |
| N2 | C13 | H21 | 108.6° | 109.5° |
| C13 | N2 | H41 | 118.6° | 120.0° |
| O4 | C19 | C13 | 112.5° | 109.5° |
| O4 | C19 | H33 | 108.2° | 109.5° |
| O4 | C19 | S1 | 107.3° | 109.5° |
| C19 | O4 | H42 | 109.5° | 114.0° |
| C19 | C13 | C14 | 111.7° | 109.4° |
| C19 | C13 | H21 | 108.0° | 109.5° |
| C13 | C19 | H33 | 107.1° | 109.5° |
| C13 | C19 | S1 | 107.3° | 109.5° |
| C13 | C14 | C15 | 112.4° | 109.4° |
| C14 | C13 | H21 | 107.8° | 109.5° |
| C13 | C14 | H22 | 108.7° | 109.5° |
| C13 | C14 | H23 | 108.7° | 109.5° |
| C14 | C15 | C18 | 115.2° | 110.5° |
| C14 | C15 | C16 | 112.3° | 110.5° |
| C14 | C15 | H9 | 108.4° | 110.5° |
| C15 | C14 | H22 | 108.7° | 109.4° |
| C15 | C14 | H23 | 108.7° | 109.5° |
| C18 | C15 | C16 | 103.6° | 104.2° |
| C15 | C18 | C17 | 103.7° | 101.8° |
| C18 | C15 | H9 | 108.4° | 110.5° |
| C15 | C18 | H12 | 110.9° | 110.9° |
| C15 | C18 | H13 | 110.9° | 111.0° |
| C15 | C16 | O3 | 124.7° | 124.9° |
| C15 | C16 | N3 | 108.5° | 110.1° |
| C16 | C15 | H9 | 108.6° | 110.5° |
| C18 | C17 | N3 | 103.2° | 105.5° |
| C18 | C17 | H10 | 111.0° | 110.2° |
| C18 | C17 | H11 | 111.0° | 110.3° |
| C17 | C18 | H12 | 110.9° | 111.0° |
| C17 | C18 | H13 | 110.9° | 111.1° |
| C17 | N3 | C16 | 113.8° | 111.3° |
| N3 | C17 | H10 | 111.0° | 110.3° |
| N3 | C17 | H11 | 111.0° | 110.2° |
| C17 | N3 | H16 | 123.1° | 124.4° |
| O3 | C16 | N3 | 126.7° | 125.0° |
| C16 | N3 | H16 | 123.1° | 124.3° |
| H1 | C2 | H2 | 109.5° | 110.4° |
| H4 | C5 | H5 | 109.5° | 109.5° |
| H7 | C8 | H8 | 109.5° | 109.5° |
| H10 | C17 | H11 | 109.5° | 110.2° |
| H12 | C18 | H13 | 109.5° | 110.8° |
| H18 | C10 | H19 | 109.5° | 109.5° |
| H18 | C10 | H20 | 109.5° | 109.4° |
| H19 | C10 | H20 | 109.5° | 109.4° |
| H22 | C14 | H23 | 109.5° | 109.5° |
| H24 | C22 | H25 | 109.5° | 109.5° |
| H26 | C25 | H27 | 109.4° | 109.4° |
| H28 | C3 | H29 | 109.5° | 110.9° |
| H30 | C11 | H31 | 109.5° | 109.5° |
| H30 | C11 | H32 | 109.5° | 109.5° |
| H31 | C11 | H32 | 109.5° | 109.5° |
| H33 | C19 | S1 | 114.5° | 109.4° |
| C19 | S1 | O7 | 177.5° | 110.6° |
| C19 | S1 | O9 | 177.5° | 104.5° |
| C19 | S1 | O8 | 177.5° | 110.6° |
| H35 | C20 | H36 | 109.5° | 109.4° |
| H37 | C23 | H38 | 109.4° | 109.5° |
| H39 | C26 | H40 | 109.5° | 109.4° |
| O7 | S1 | O9 | 0.0° | 104.2° |
| O7 | S1 | O8 | 0.0° | 121.0° |
| O9 | S1 | O8 | 0.0° | 104.3° |
| S1 | O9 | H34 | 90.0° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C24 | F2 | C23 | 117.2° | 120.1° |
| F1 | C24 | F2 | C25 | 117.0° | 120.0° |
| F1 | C24 | C23 | C25 | 122.8° | 120.0° |
| F1 | C24 | C23 | C22 | 69.4° | 60.0° |
| F1 | C24 | C25 | C26 | 69.7° | 60.0° |
| F1 | C24 | C25 | H26 | 50.5° | 60.0° |
| F1 | C24 | C25 | H27 | 170.2° | 180.0° |
| F1 | C24 | C23 | H37 | 170.3° | 180.0° |
| F1 | C24 | C23 | H38 | 50.8° | 60.1° |
| F2 | C24 | C23 | C25 | 123.0° | 120.0° |
| F2 | C24 | C23 | C22 | 176.4° | 180.0° |
| F2 | C24 | C25 | C26 | 176.3° | 180.0° |
| F2 | C24 | C25 | H26 | 63.5° | 60.0° |
| F2 | C24 | C25 | H27 | 56.1° | 60.0° |
| F2 | C24 | C23 | H37 | 56.2° | 60.0° |
| F2 | C24 | C23 | H38 | 63.4° | 60.0° |
| C11 | C9 | C10 | C8 | 122.8° | 120.0° |
| C11 | C9 | C10 | H17 | 118.3° | 120.0° |
| C11 | C9 | C8 | H17 | 118.2° | 119.9° |
| C11 | C9 | C8 | C7 | 171.0° | 65.0° |
| C11 | C9 | C8 | H7 | 68.2° | 175.0° |
| C11 | C9 | C8 | H8 | 50.2° | 55.0° |
| C11 | C9 | C10 | H18 | 180.0° | 60.0° |
| C11 | C9 | C10 | H19 | 60.0° | 60.0° |
| C11 | C9 | C10 | H20 | 60.0° | 180.0° |
| C9 | C11 | H30 | H31 | 120.0° | 120.0° |
| C9 | C11 | H30 | H32 | 120.0° | 120.0° |
| C9 | C11 | H31 | H32 | 119.9° | 119.9° |
| C24 | C23 | C22 | H37 | 120.2° | 120.0° |
| C24 | C23 | C22 | H38 | 120.2° | 120.0° |
| C23 | C24 | C25 | C26 | 53.2° | 60.0° |
| C24 | C23 | C22 | C21 | 55.2° | 60.0° |
| C24 | C23 | C22 | H24 | 175.5° | 60.0° |
| C24 | C23 | C22 | H25 | 65.1° | 180.0° |
| C23 | C24 | C25 | H26 | 173.4° | 180.0° |
| C23 | C24 | C25 | H27 | 67.0° | 60.0° |
| C24 | C23 | H37 | H38 | 119.4° | 119.9° |
| C25 | C24 | C23 | C22 | 53.3° | 60.0° |
| C24 | C25 | C26 | H26 | 120.2° | 120.0° |
| C24 | C25 | C26 | H27 | 120.2° | 120.0° |
| C24 | C25 | C26 | C21 | 55.0° | 60.0° |
| C24 | C25 | H26 | H27 | 119.4° | 120.0° |
| C25 | C24 | C23 | H37 | 66.9° | 60.0° |
| C25 | C24 | C23 | H38 | 173.5° | 180.0° |
| C24 | C25 | C26 | H39 | 65.2° | 180.0° |
| C24 | C25 | C26 | H40 | 175.3° | 60.0° |
| C23 | C22 | C21 | H24 | 120.3° | 120.0° |
| C23 | C22 | C21 | H25 | 120.2° | 120.0° |
| C23 | C22 | C21 | C26 | 57.9° | 60.0° |
| C23 | C22 | C21 | C20 | 177.5° | 180.0° |
| C23 | C22 | C21 | H14 | 59.2° | 60.0° |
| C23 | C22 | H24 | H25 | 119.2° | 120.0° |
| C22 | C23 | H37 | H38 | 119.5° | 120.0° |
| C10 | C9 | C8 | H17 | 118.9° | 120.0° |
| C10 | C9 | C8 | C7 | 66.1° | 175.0° |
| C10 | C9 | C8 | H7 | 54.7° | 55.0° |
| C10 | C9 | C8 | H8 | 173.1° | 65.0° |
| C9 | C10 | H18 | H19 | 120.0° | 120.1° |
| C9 | C10 | H18 | H20 | 120.0° | 120.0° |
| C9 | C10 | H19 | H20 | 120.0° | 120.0° |
| C10 | C9 | C11 | H30 | 180.0° | 60.0° |
| C10 | C9 | C11 | H31 | 60.0° | 179.9° |
| C10 | C9 | C11 | H32 | 60.0° | 60.0° |
| C9 | C8 | C7 | H7 | 120.8° | 120.0° |
| C9 | C8 | C7 | H8 | 120.8° | 120.0° |
| C9 | C8 | C7 | N1 | 65.3° | 65.0° |
| C9 | C8 | C7 | C12 | 172.2° | 175.0° |
| C9 | C8 | C7 | H6 | 54.4° | 55.1° |
| C9 | C8 | H7 | H8 | 117.5° | 120.0° |
| C8 | C9 | C10 | H18 | 57.1° | 60.0° |
| C8 | C9 | C10 | H19 | 177.2° | 180.0° |
| C8 | C9 | C10 | H20 | 62.9° | 60.0° |
| C8 | C9 | C11 | H30 | 56.5° | 60.0° |
| C8 | C9 | C11 | H31 | 63.6° | 60.0° |
| C8 | C9 | C11 | H32 | 176.5° | 180.0° |
| C25 | C26 | C21 | C22 | 57.8° | 60.0° |
| C25 | C26 | C21 | H39 | 120.3° | 120.0° |
| C25 | C26 | C21 | H40 | 120.2° | 120.0° |
| C25 | C26 | C21 | C20 | 177.6° | 180.0° |
| C25 | C26 | C21 | H14 | 59.2° | 60.0° |
| C26 | C25 | H26 | H27 | 119.4° | 120.0° |
| C25 | C26 | H39 | H40 | 119.2° | 120.0° |
| C22 | C21 | C26 | C20 | 124.6° | 120.0° |
| C22 | C21 | C26 | H14 | 117.0° | 120.0° |
| C22 | C21 | C20 | H14 | 118.4° | 120.0° |
| C22 | C21 | C20 | N4 | 176.0° | 175.0° |
| C21 | C22 | H24 | H25 | 119.3° | 120.0° |
| C22 | C21 | C20 | H35 | 63.5° | 55.0° |
| C22 | C21 | C20 | H36 | 55.6° | 65.0° |
| C21 | C22 | C23 | H37 | 65.0° | 60.0° |
| C21 | C22 | C23 | H38 | 175.4° | 180.0° |
| C22 | C21 | C26 | H39 | 62.5° | 180.0° |
| C22 | C21 | C26 | H40 | 178.0° | 60.0° |
| C26 | C21 | C20 | H14 | 118.4° | 120.0° |
| C26 | C21 | C20 | N4 | 52.8° | 65.0° |
| C26 | C21 | C22 | H24 | 178.1° | 60.0° |
| C26 | C21 | C22 | H25 | 62.4° | 180.0° |
| C21 | C26 | C25 | H26 | 175.3° | 180.0° |
| C21 | C26 | C25 | H27 | 65.2° | 60.0° |
| C26 | C21 | C20 | H35 | 173.3° | 175.0° |
| C26 | C21 | C20 | H36 | 67.6° | 55.0° |
| C21 | C26 | H39 | H40 | 119.2° | 120.0° |
| C8 | C7 | N1 | C12 | 123.5° | 120.0° |
| C8 | C7 | N1 | H6 | 119.2° | 120.0° |
| C8 | C7 | N1 | C6 | 170.6° | 85.0° |
| C8 | C7 | C12 | H6 | 117.8° | 119.9° |
| C8 | C7 | C12 | O5 | 75.2° | 120.0° |
| C8 | C7 | C12 | N2 | 104.6° | 59.9° |
| C7 | C8 | H7 | H8 | 117.5° | 120.0° |
| C8 | C7 | N1 | H15 | 9.4° | 95.0° |
| C7 | C8 | C9 | H17 | 52.8° | 54.9° |
| C21 | C20 | N4 | H35 | 120.5° | 120.0° |
| C21 | C20 | N4 | H36 | 120.4° | 120.0° |
| C21 | C20 | N4 | C4 | 106.2° | 90.0° |
| C21 | C20 | N4 | C1 | 74.5° | 90.0° |
| C20 | C21 | C22 | H24 | 57.3° | 60.0° |
| C20 | C21 | C22 | H25 | 62.2° | 60.0° |
| C21 | C20 | H35 | H36 | 118.6° | 120.0° |
| C20 | C21 | C26 | H39 | 62.1° | 60.0° |
| C20 | C21 | C26 | H40 | 57.4° | 60.0° |
| C7 | N1 | C6 | H15 | 180.0° | 179.9° |
| N1 | C7 | C12 | H6 | 117.9° | 120.0° |
| C7 | N1 | C6 | O2 | 175.9° | 180.0° |
| C7 | N1 | C6 | O6 | 2.0° | 0.1° |
| N1 | C7 | C12 | O5 | 49.1° | 0.1° |
| N1 | C7 | C12 | N2 | 131.1° | 180.0° |
| N1 | C7 | C8 | H7 | 173.9° | 55.0° |
| N1 | C7 | C8 | H8 | 55.5° | 175.0° |
| C6 | N1 | C7 | C12 | 65.9° | 155.0° |
| N1 | C6 | O2 | O6 | 177.9° | 179.9° |
| N1 | C6 | O2 | C5 | 164.3° | 180.0° |
| C6 | N1 | C7 | H6 | 51.4° | 35.1° |
| C20 | N4 | C4 | C5 | 70.8° | 44.0° |
| C20 | N4 | C4 | C1 | 179.4° | 180.0° |
| C20 | N4 | C4 | C3 | 169.3° | 163.0° |
| C20 | N4 | C1 | O1 | 4.5° | 0.4° |
| C20 | N4 | C1 | C2 | 172.0° | 179.6° |
| C20 | N4 | C4 | H3 | 52.1° | 77.9° |
| N4 | C20 | C21 | H14 | 65.6° | 55.0° |
| N4 | C20 | H35 | H36 | 118.6° | 119.9° |
| C7 | C12 | O5 | N2 | 179.8° | 180.0° |
| C7 | C12 | N2 | C13 | 179.5° | 180.0° |
| C12 | C7 | C8 | H7 | 51.4° | 65.0° |
| C12 | C7 | C8 | H8 | 67.0° | 55.0° |
| C12 | C7 | N1 | H15 | 114.1° | 25.1° |
| C7 | C12 | N2 | H41 | 0.5° | 0.0° |
| C6 | O2 | C5 | C4 | 161.3° | 180.0° |
| C6 | O2 | C5 | H4 | 78.9° | 60.0° |
| C6 | O2 | C5 | H5 | 41.5° | 60.0° |
| O2 | C6 | N1 | H15 | 4.1° | 0.0° |
| C5 | O2 | C6 | O6 | 17.8° | 0.0° |
| O2 | C5 | C4 | H4 | 119.8° | 120.0° |
| O2 | C5 | C4 | H5 | 119.8° | 120.0° |
| O2 | C5 | C4 | N4 | 162.9° | 65.0° |
| O2 | C5 | C4 | C3 | 82.7° | 51.0° |
| O2 | C5 | C4 | H3 | 39.6° | 173.1° |
| O2 | C5 | H4 | H5 | 120.7° | 120.0° |
| O6 | C6 | N1 | H15 | 178.0° | 180.0° |
| C5 | C4 | N4 | C3 | 119.9° | 119.0° |
| C5 | C4 | N4 | H3 | 122.9° | 121.9° |
| C5 | C4 | C3 | H3 | 122.3° | 122.1° |
| C5 | C4 | N4 | C1 | 108.6° | 136.0° |
| C5 | C4 | C3 | C2 | 95.0° | 144.3° |
| C4 | C5 | H4 | H5 | 120.6° | 120.0° |
| C5 | C4 | C3 | H28 | 24.0° | 97.6° |
| C5 | C4 | C3 | H29 | 145.9° | 26.3° |
| N4 | C4 | C3 | H3 | 117.8° | 119.0° |
| N4 | C4 | C3 | C2 | 24.8° | 25.4° |
| C4 | N4 | C1 | O1 | 176.1° | 179.6° |
| C4 | N4 | C1 | C2 | 7.4° | 0.4° |
| N4 | C4 | C5 | H4 | 43.1° | 55.0° |
| N4 | C4 | C5 | H5 | 77.4° | 175.0° |
| N4 | C4 | C3 | H28 | 143.9° | 143.5° |
| N4 | C4 | C3 | H29 | 94.2° | 92.7° |
| C4 | N4 | C20 | H35 | 133.3° | 30.0° |
| C4 | N4 | C20 | H36 | 14.2° | 150.0° |
| C3 | C4 | N4 | C1 | 11.3° | 17.0° |
| C4 | C3 | C2 | H28 | 119.1° | 118.1° |
| C4 | C3 | C2 | H29 | 119.1° | 118.1° |
| C4 | C3 | C2 | C1 | 29.2° | 24.9° |
| C4 | C3 | C2 | H1 | 89.9° | 93.9° |
| C4 | C3 | C2 | H2 | 148.3° | 143.6° |
| C3 | C4 | C5 | H4 | 157.5° | 171.0° |
| C3 | C4 | C5 | H5 | 37.1° | 69.0° |
| C4 | C3 | H28 | H29 | 122.7° | 123.9° |
| N4 | C1 | C2 | C3 | 23.2° | 16.3° |
| N4 | C1 | O1 | C2 | 175.8° | 180.0° |
| N4 | C1 | C2 | H1 | 95.9° | 102.4° |
| N4 | C1 | C2 | H2 | 142.3° | 135.1° |
| C1 | N4 | C4 | H3 | 128.5° | 102.1° |
| C1 | N4 | C20 | H35 | 46.0° | 150.0° |
| C1 | N4 | C20 | H36 | 165.1° | 30.1° |
| O5 | C12 | N2 | C13 | 0.7° | 0.0° |
| O5 | C12 | C7 | H6 | 167.0° | 120.1° |
| O5 | C12 | N2 | H41 | 179.2° | 180.0° |
| C12 | N2 | C13 | H41 | 180.0° | 180.0° |
| C12 | N2 | C13 | C19 | 114.0° | 92.4° |
| C12 | N2 | C13 | C14 | 122.0° | 147.7° |
| N2 | C12 | C7 | H6 | 13.2° | 60.0° |
| C12 | N2 | C13 | H21 | 4.4° | 27.6° |
| C3 | C2 | C1 | O1 | 160.3° | 163.7° |
| C3 | C2 | C1 | H1 | 119.1° | 118.7° |
| C3 | C2 | C1 | H2 | 119.1° | 118.8° |
| C3 | C2 | H1 | H2 | 122.7° | 122.6° |
| C2 | C3 | C4 | H3 | 142.6° | 93.6° |
| C2 | C3 | H28 | H29 | 122.6° | 123.7° |
| O1 | C1 | C2 | H1 | 80.5° | 77.6° |
| O1 | C1 | C2 | H2 | 41.3° | 44.9° |
| C1 | C2 | H1 | H2 | 122.7° | 122.5° |
| C1 | C2 | C3 | H28 | 148.3° | 143.0° |
| C1 | C2 | C3 | H29 | 89.9° | 93.3° |
| N2 | C13 | C19 | O4 | 64.7° | 65.0° |
| N2 | C13 | C19 | C14 | 122.8° | 120.0° |
| N2 | C13 | C19 | H21 | 118.8° | 120.0° |
| N2 | C13 | C14 | H21 | 118.1° | 120.0° |
| N2 | C13 | C14 | C15 | 66.2° | 64.8° |
| N2 | C13 | C14 | H22 | 54.2° | 175.3° |
| N2 | C13 | C14 | H23 | 173.3° | 55.2° |
| N2 | C13 | C19 | H33 | 176.4° | 174.9° |
| N2 | C13 | C19 | S1 | 53.1° | 55.0° |
| O4 | C19 | C13 | H33 | 118.8° | 120.1° |
| O4 | C19 | C13 | S1 | 117.8° | 120.0° |
| O4 | C19 | C13 | C14 | 172.5° | 175.0° |
| O4 | C19 | C13 | H21 | 54.1° | 55.0° |
| O4 | C19 | H33 | S1 | 119.6° | 120.0° |
| O4 | C19 | S1 | O7 | 93.6° | 51.6° |
| O4 | C19 | S1 | O9 | 93.6° | 60.0° |
| O4 | C19 | S1 | O8 | 93.6° | 171.6° |
| C19 | C13 | C14 | H21 | 118.5° | 120.0° |
| C19 | C13 | C14 | C15 | 170.3° | 175.2° |
| C19 | C13 | C14 | H22 | 69.3° | 55.3° |
| C19 | C13 | C14 | H23 | 49.9° | 64.7° |
| C13 | C19 | H33 | S1 | 118.8° | 120.0° |
| C19 | C13 | N2 | H41 | 65.9° | 87.6° |
| C13 | C19 | O4 | H42 | 180.0° | 60.0° |
| C13 | C19 | S1 | O7 | 27.5° | 68.4° |
| C13 | C19 | S1 | O9 | 27.5° | 180.0° |
| C13 | C19 | S1 | O8 | 27.5° | 68.4° |
| C13 | C14 | C15 | H22 | 120.4° | 120.0° |
| C13 | C14 | C15 | H23 | 120.4° | 120.0° |
| C13 | C14 | C15 | C18 | 61.7° | 65.3° |
| C13 | C14 | C15 | C16 | 180.0° | 179.9° |
| C13 | C14 | C15 | H9 | 60.0° | 57.3° |
| C13 | C14 | H22 | H23 | 118.7° | 120.0° |
| C14 | C13 | C19 | H33 | 53.6° | 55.0° |
| C14 | C13 | C19 | S1 | 69.8° | 65.0° |
| C14 | C13 | N2 | H41 | 58.0° | 32.3° |
| C14 | C15 | C18 | C16 | 123.1° | 118.7° |
| C14 | C15 | C18 | H9 | 121.7° | 122.6° |
| C14 | C15 | C16 | H9 | 119.9° | 122.6° |
| C14 | C15 | C18 | C17 | 147.5° | 143.4° |
| C14 | C15 | C16 | O3 | 42.0° | 45.1° |
| C14 | C15 | C16 | N3 | 138.9° | 134.9° |
| C14 | C15 | C18 | H12 | 28.4° | 25.3° |
| C14 | C15 | C18 | H13 | 93.5° | 98.3° |
| C15 | C14 | C13 | H21 | 51.8° | 55.3° |
| C15 | C14 | H22 | H23 | 118.7° | 120.0° |
| C18 | C15 | C16 | H9 | 115.1° | 118.7° |
| C15 | C18 | C17 | H12 | 119.1° | 118.1° |
| C15 | C18 | C17 | H13 | 119.1° | 118.2° |
| C15 | C18 | C17 | N3 | 25.9° | 25.4° |
| C18 | C15 | C16 | O3 | 166.9° | 163.8° |
| C18 | C15 | C16 | N3 | 13.9° | 16.2° |
| C15 | C18 | C17 | H10 | 144.9° | 144.4° |
| C15 | C18 | C17 | H11 | 93.1° | 93.6° |
| C15 | C18 | H12 | H13 | 122.7° | 123.7° |
| C18 | C15 | C14 | H22 | 177.9° | 54.7° |
| C18 | C15 | C14 | H23 | 58.8° | 174.7° |
| C16 | C15 | C18 | C17 | 24.3° | 24.8° |
| C15 | C16 | N3 | C17 | 3.2° | 0.4° |
| C15 | C16 | O3 | N3 | 179.0° | 179.9° |
| C16 | C15 | C18 | H12 | 94.7° | 93.4° |
| C16 | C15 | C18 | H13 | 143.4° | 143.0° |
| C15 | C16 | N3 | H16 | 176.8° | 179.6° |
| C16 | C15 | C14 | H22 | 59.6° | 60.1° |
| C16 | C15 | C14 | H23 | 59.6° | 59.9° |
| C18 | C17 | N3 | H10 | 119.0° | 119.0° |
| C18 | C17 | N3 | H11 | 119.0° | 119.0° |
| C18 | C17 | N3 | C16 | 18.9° | 17.0° |
| C17 | C18 | C15 | H9 | 90.9° | 93.9° |
| C18 | C17 | H10 | H11 | 122.9° | 122.0° |
| C17 | C18 | H12 | H13 | 122.7° | 123.9° |
| C18 | C17 | N3 | H16 | 161.1° | 163.0° |
| C17 | N3 | C16 | O3 | 176.0° | 179.6° |
| C17 | N3 | C16 | H16 | 180.0° | 179.9° |
| N3 | C17 | H10 | H11 | 122.9° | 121.9° |
| N3 | C17 | C18 | H12 | 93.2° | 92.7° |
| N3 | C17 | C18 | H13 | 145.0° | 143.5° |
| O3 | C16 | C15 | H9 | 78.0° | 77.5° |
| O3 | C16 | N3 | H16 | 4.0° | 0.5° |
| N3 | C16 | C15 | H9 | 101.2° | 102.4° |
| C16 | N3 | C17 | H10 | 137.9° | 136.0° |
| C16 | N3 | C17 | H11 | 100.0° | 102.1° |
| H1 | C2 | C3 | H28 | 29.2° | 24.3° |
| H1 | C2 | C3 | H29 | 151.0° | 148.0° |
| H2 | C2 | C3 | H28 | 92.6° | 98.2° |
| H2 | C2 | C3 | H29 | 29.2° | 25.5° |
| H3 | C4 | C5 | H4 | 80.2° | 66.9° |
| H3 | C4 | C5 | H5 | 159.3° | 53.1° |
| H3 | C4 | C3 | H28 | 98.3° | 24.5° |
| H3 | C4 | C3 | H29 | 23.6° | 148.3° |
| H6 | C7 | C8 | H7 | 66.4° | 175.0° |
| H6 | C7 | C8 | H8 | 175.2° | 64.9° |
| H6 | C7 | N1 | H15 | 128.6° | 145.0° |
| H7 | C8 | C9 | H17 | 173.6° | 65.1° |
| H8 | C8 | C9 | H17 | 68.0° | 175.0° |
| H9 | C15 | C18 | H12 | 150.0° | 147.9° |
| H9 | C15 | C18 | H13 | 28.2° | 24.3° |
| H9 | C15 | C14 | H22 | 60.4° | 177.3° |
| H9 | C15 | C14 | H23 | 179.5° | 62.7° |
| H10 | C17 | C18 | H12 | 25.8° | 26.3° |
| H10 | C17 | C18 | H13 | 96.0° | 97.4° |
| H10 | C17 | N3 | H16 | 42.1° | 43.9° |
| H11 | C17 | C18 | H12 | 147.8° | 148.3° |
| H11 | C17 | C18 | H13 | 26.0° | 24.5° |
| H11 | C17 | N3 | H16 | 80.0° | 78.0° |
| H14 | C21 | C22 | H24 | 61.1° | 180.0° |
| H14 | C21 | C22 | H25 | 179.4° | 60.0° |
| H14 | C21 | C20 | H35 | 54.9° | 65.0° |
| H14 | C21 | C20 | H36 | 173.9° | 175.0° |
| H14 | C21 | C26 | H39 | 179.5° | 60.1° |
| H14 | C21 | C26 | H40 | 61.0° | NaN° |
| H17 | C9 | C10 | H18 | 61.7° | 180.0° |
| H17 | C9 | C10 | H19 | 58.3° | 60.0° |
| H17 | C9 | C10 | H20 | 178.3° | 60.0° |
| H17 | C9 | C11 | H30 | 61.7° | 180.0° |
| H17 | C9 | C11 | H31 | 178.3° | 59.9° |
| H17 | C9 | C11 | H32 | 58.4° | 60.0° |
| H18 | C10 | H19 | H20 | 120.0° | 119.9° |
| H21 | C13 | C14 | H22 | 172.3° | 64.7° |
| H21 | C13 | C14 | H23 | 68.6° | 175.3° |
| H21 | C13 | C19 | H33 | 64.7° | 65.1° |
| H21 | C13 | C19 | S1 | 171.9° | 175.0° |
| H21 | C13 | N2 | H41 | 175.6° | 152.4° |
| H24 | C22 | C23 | H37 | 55.2° | 180.0° |
| H24 | C22 | C23 | H38 | 64.4° | 60.0° |
| H25 | C22 | C23 | H37 | 174.7° | 60.0° |
| H25 | C22 | C23 | H38 | 55.1° | 60.0° |
| H26 | C25 | C26 | H39 | 55.0° | 60.0° |
| H26 | C25 | C26 | H40 | 64.5° | 60.0° |
| H27 | C25 | C26 | H39 | 174.6° | 60.0° |
| H27 | C25 | C26 | H40 | 55.1° | 179.9° |
| H30 | C11 | H31 | H32 | 120.0° | 120.0° |
| H33 | C19 | O4 | H42 | 61.8° | 179.9° |
| H33 | C19 | S1 | O7 | 146.2° | 171.6° |
| H33 | C19 | S1 | O9 | 146.2° | 60.0° |
| H33 | C19 | S1 | O8 | 146.2° | 51.6° |
| S1 | C19 | O4 | H42 | 62.2° | 60.0° |
| C19 | S1 | O7 | O9 | 90.0° | 111.7° |
| C19 | S1 | O7 | O8 | 90.0° | 131.6° |
| C19 | S1 | O9 | O8 | 90.0° | 116.1° |
| C19 | S1 | O9 | H34 | 90.0° | 180.0° |
| O7 | S1 | O9 | O8 | 90.0° | 127.8° |
| O7 | S1 | O9 | H34 | 90.0° | 63.9° |
| O8 | S1 | O9 | H34 | 90.0° | 63.9° |
