A1AGP
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 | 1.51Å | |
| C24 | C23 | sing | 1.53Å | 1.50Å | |
| 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 | 1.46Å | 1.45Å | |
| C7 | C12 | sing | 1.51Å | 1.53Å | |
| O2 | C6 | sing | 1.35Å | 1.34Å | |
| O2 | C5 | sing | 1.45Å | 1.44Å | |
| C6 | O6 | doub | 1.21Å | 1.22Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C4 | N4 | sing | 1.47Å | 1.47Å | |
| C4 | C3 | sing | 1.55Å | 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 | 1.46Å | 1.46Å | |
| C19 | C13 | sing | 1.53Å | 1.52Å | |
| C19 | O4 | sing | 1.43Å | 1.43Å | |
| 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 | 1.55Å | 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 | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H22 | sing | 1.09Å | 1.10Å | |
| C25 | H23 | sing | 1.09Å | 1.10Å | |
| C25 | H24 | sing | 1.09Å | 1.10Å | |
| C26 | H25 | sing | 1.09Å | 1.10Å | |
| C26 | H26 | sing | 1.09Å | 1.10Å | |
| C7 | H27 | sing | 1.09Å | 1.10Å | |
| C14 | H28 | sing | 1.09Å | 1.10Å | |
| C14 | H29 | sing | 1.09Å | 1.10Å | |
| C17 | H30 | sing | 1.09Å | 1.10Å | |
| C17 | H31 | sing | 1.09Å | 1.10Å | |
| C19 | H32 | sing | 1.09Å | 1.10Å | |
| C19 | S1 | sing | 1.81Å | 1.07Å | |
| C23 | H34 | sing | 1.09Å | 1.10Å | |
| C23 | H35 | sing | 1.09Å | 1.10Å | |
| C13 | H36 | sing | 1.09Å | 1.10Å | |
| C22 | H37 | sing | 1.09Å | 1.10Å | |
| C22 | H38 | sing | 1.09Å | 1.10Å | |
| N1 | H39 | sing | 0.97Å | 1.00Å | |
| N2 | H40 | sing | 0.97Å | 1.00Å | |
| N3 | H41 | sing | 0.97Å | 1.00Å | |
| O4 | H42 | sing | 0.97Å | 0.95Å | |
| S1 | O8 | doub | 1.42Å | 20.43Å | |
| S1 | O9 | sing | 1.52Å | 20.43Å | |
| S1 | O7 | doub | 1.42Å | 20.43Å | |
| O9 | H33 | 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 | 109.2° | 109.4° |
| F2 | C24 | C23 | 109.6° | 109.5° |
| F2 | C24 | C25 | 109.4° | 109.5° |
| C11 | C9 | C10 | 110.3° | 109.5° |
| C11 | C9 | C8 | 111.4° | 109.4° |
| C11 | C9 | H10 | 108.1° | 109.5° |
| C9 | C11 | H14 | 109.5° | 109.4° |
| C9 | C11 | H15 | 109.4° | 109.4° |
| C9 | C11 | H16 | 109.5° | 109.4° |
| C23 | C24 | C25 | 114.1° | 109.5° |
| C24 | C23 | C22 | 110.7° | 109.5° |
| C24 | C23 | H34 | 109.1° | 109.5° |
| C24 | C23 | H35 | 109.2° | 109.5° |
| C24 | C25 | C26 | 110.7° | 109.5° |
| C24 | C25 | H23 | 109.2° | 109.5° |
| C24 | C25 | H24 | 109.1° | 109.5° |
| C23 | C22 | C21 | 111.2° | 109.5° |
| C22 | C23 | H34 | 109.2° | 109.5° |
| C22 | C23 | H35 | 109.1° | 109.4° |
| C23 | C22 | H37 | 109.0° | 109.5° |
| C23 | C22 | H38 | 109.0° | 109.5° |
| C10 | C9 | C8 | 110.7° | 109.5° |
| C10 | C9 | H10 | 108.2° | 109.5° |
| C9 | C10 | H11 | 109.5° | 109.5° |
| C9 | C10 | H12 | 109.5° | 109.5° |
| C9 | C10 | H13 | 109.5° | 109.5° |
| C9 | C8 | C7 | 114.3° | 109.4° |
| C9 | C8 | H8 | 108.2° | 109.5° |
| C9 | C8 | H9 | 108.3° | 109.4° |
| C8 | C9 | H10 | 108.0° | 109.5° |
| C25 | C26 | C21 | 111.2° | 109.5° |
| C26 | C25 | H23 | 109.1° | 109.4° |
| C26 | C25 | H24 | 109.2° | 109.5° |
| C25 | C26 | H25 | 109.0° | 109.5° |
| C25 | C26 | H26 | 109.0° | 109.5° |
| C22 | C21 | C26 | 109.4° | 109.5° |
| C22 | C21 | C20 | 111.9° | 109.5° |
| C22 | C21 | H22 | 107.8° | 109.5° |
| C21 | C22 | H37 | 109.1° | 109.4° |
| C21 | C22 | H38 | 109.1° | 109.5° |
| C26 | C21 | C20 | 111.9° | 109.5° |
| C26 | C21 | H22 | 107.8° | 109.5° |
| C21 | C26 | H25 | 109.0° | 109.5° |
| C21 | C26 | H26 | 109.1° | 109.5° |
| C8 | C7 | N1 | 112.1° | 109.4° |
| C8 | C7 | C12 | 113.6° | 109.5° |
| C7 | C8 | H8 | 108.3° | 109.5° |
| C7 | C8 | H9 | 108.3° | 109.4° |
| C8 | C7 | H27 | 108.5° | 109.5° |
| C21 | C20 | N4 | 112.5° | 109.5° |
| C21 | C20 | H20 | 108.7° | 109.4° |
| C21 | C20 | H21 | 108.7° | 109.5° |
| C20 | C21 | H22 | 107.8° | 109.4° |
| C7 | N1 | C6 | 119.5° | 120.0° |
| N1 | C7 | C12 | 104.7° | 109.5° |
| N1 | C7 | H27 | 109.4° | 109.5° |
| C7 | N1 | H39 | 120.3° | 120.0° |
| N1 | C6 | O2 | 110.7° | 120.0° |
| N1 | C6 | O6 | 125.4° | 119.9° |
| C6 | N1 | H39 | 120.2° | 120.0° |
| C20 | N4 | C4 | 118.9° | 124.3° |
| C20 | N4 | C1 | 127.5° | 124.4° |
| N4 | C20 | H20 | 108.7° | 109.5° |
| N4 | C20 | H21 | 108.7° | 109.5° |
| C7 | C12 | O5 | 120.5° | 120.0° |
| C7 | C12 | N2 | 116.0° | 120.0° |
| C12 | C7 | H27 | 108.4° | 109.5° |
| C6 | O2 | C5 | 113.1° | 117.0° |
| O2 | C6 | O6 | 124.0° | 120.0° |
| O2 | C5 | C4 | 108.1° | 109.5° |
| O2 | C5 | H6 | 109.8° | 109.5° |
| O2 | C5 | H7 | 109.8° | 109.5° |
| C5 | C4 | N4 | 111.4° | 110.2° |
| C5 | C4 | C3 | 111.7° | 109.9° |
| C5 | C4 | H5 | 110.1° | 110.3° |
| C4 | C5 | H6 | 109.8° | 109.5° |
| C4 | C5 | H7 | 109.8° | 109.5° |
| N4 | C4 | C3 | 102.9° | 105.5° |
| C4 | N4 | C1 | 113.6° | 111.3° |
| N4 | C4 | H5 | 110.7° | 110.2° |
| C4 | C3 | C2 | 103.9° | 101.8° |
| C4 | C3 | H3 | 110.9° | 110.9° |
| C4 | C3 | H4 | 110.9° | 111.0° |
| C3 | C4 | H5 | 109.8° | 110.6° |
| N4 | C1 | O1 | 125.7° | 125.0° |
| N4 | C1 | C2 | 107.6° | 110.1° |
| O5 | C12 | N2 | 123.4° | 120.0° |
| C12 | N2 | C13 | 124.1° | 120.1° |
| C12 | N2 | H40 | 118.0° | 120.0° |
| C3 | C2 | C1 | 103.9° | 104.2° |
| C3 | C2 | H1 | 110.8° | 110.5° |
| C3 | C2 | H2 | 110.8° | 110.5° |
| C2 | C3 | H3 | 110.8° | 110.9° |
| C2 | C3 | H4 | 110.9° | 111.0° |
| O1 | C1 | C2 | 126.6° | 124.9° |
| C1 | C2 | H1 | 110.9° | 110.5° |
| C1 | C2 | H2 | 110.9° | 110.5° |
| N2 | C13 | C19 | 109.8° | 109.5° |
| N2 | C13 | C14 | 110.0° | 109.5° |
| N2 | C13 | H36 | 108.6° | 109.5° |
| C13 | N2 | H40 | 118.0° | 119.9° |
| C13 | C19 | O4 | 112.4° | 109.5° |
| C19 | C13 | C14 | 112.8° | 109.5° |
| C13 | C19 | H32 | 107.0° | 109.5° |
| C13 | C19 | S1 | 107.4° | 109.5° |
| C19 | C13 | H36 | 107.8° | 109.4° |
| O4 | C19 | H32 | 108.2° | 109.4° |
| O4 | C19 | S1 | 107.4° | 109.5° |
| C19 | O4 | H42 | 109.5° | 114.1° |
| C13 | C14 | C15 | 111.9° | 109.5° |
| C13 | C14 | H28 | 108.8° | 109.5° |
| C13 | C14 | H29 | 108.9° | 109.5° |
| C14 | C13 | H36 | 107.8° | 109.5° |
| C14 | C15 | C18 | 114.7° | 110.5° |
| C14 | C15 | C16 | 114.5° | 110.5° |
| C14 | C15 | H17 | 107.8° | 110.5° |
| C15 | C14 | H28 | 108.9° | 109.5° |
| C15 | C14 | H29 | 108.9° | 109.4° |
| C18 | C15 | C16 | 103.8° | 104.2° |
| C15 | C18 | C17 | 104.0° | 101.8° |
| C18 | C15 | H17 | 107.8° | 110.5° |
| C15 | C18 | H18 | 110.8° | 111.0° |
| C15 | C18 | H19 | 110.8° | 111.0° |
| C15 | C16 | O3 | 124.8° | 124.9° |
| C15 | C16 | N3 | 108.6° | 110.1° |
| C16 | C15 | H17 | 107.9° | 110.5° |
| C18 | C17 | N3 | 103.3° | 105.5° |
| C17 | C18 | H18 | 110.8° | 110.9° |
| C17 | C18 | H19 | 110.8° | 111.0° |
| C18 | C17 | H30 | 111.0° | 110.3° |
| C18 | C17 | H31 | 111.0° | 110.2° |
| C17 | N3 | C16 | 114.0° | 111.3° |
| N3 | C17 | H30 | 111.0° | 110.3° |
| N3 | C17 | H31 | 111.0° | 110.2° |
| C17 | N3 | H41 | 123.0° | 124.4° |
| O3 | C16 | N3 | 126.6° | 125.0° |
| C16 | N3 | H41 | 123.0° | 124.3° |
| H1 | C2 | H2 | 109.5° | 110.4° |
| H3 | C3 | H4 | 109.4° | 110.9° |
| H6 | C5 | H7 | 109.5° | 109.4° |
| H8 | C8 | H9 | 109.5° | 109.5° |
| H11 | C10 | H12 | 109.4° | 109.5° |
| H11 | C10 | H13 | 109.5° | 109.4° |
| H12 | C10 | H13 | 109.5° | 109.5° |
| H14 | C11 | H15 | 109.5° | 109.5° |
| H14 | C11 | H16 | 109.5° | 109.5° |
| H15 | C11 | H16 | 109.5° | 109.5° |
| H18 | C18 | H19 | 109.5° | 110.8° |
| H20 | C20 | H21 | 109.4° | 109.5° |
| H23 | C25 | H24 | 109.5° | 109.4° |
| H25 | C26 | H26 | 109.5° | 109.4° |
| H28 | C14 | H29 | 109.5° | 109.4° |
| H30 | C17 | H31 | 109.5° | 110.3° |
| H32 | C19 | S1 | 114.6° | 109.5° |
| C19 | S1 | O8 | 165.1° | 110.5° |
| C19 | S1 | O9 | 165.1° | 104.5° |
| C19 | S1 | O7 | 165.1° | 110.6° |
| H34 | C23 | H35 | 109.5° | 109.5° |
| H37 | C22 | H38 | 109.5° | 109.5° |
| O8 | S1 | O9 | 0.0° | 104.3° |
| O8 | S1 | O7 | 0.0° | 121.0° |
| O9 | S1 | O7 | 0.0° | 104.2° |
| S1 | O9 | H33 | 90.0° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C24 | F2 | C23 | 117.3° | 120.0° |
| F1 | C24 | F2 | C25 | 117.0° | 119.9° |
| F1 | C24 | C23 | C25 | 122.7° | 120.0° |
| F1 | C24 | C23 | C22 | 69.5° | 60.0° |
| F1 | C24 | C25 | C26 | 69.6° | 60.0° |
| F1 | C24 | C25 | H23 | 50.5° | 60.0° |
| F1 | C24 | C25 | H24 | 170.2° | 180.0° |
| F1 | C24 | C23 | H34 | 170.3° | 180.0° |
| F1 | C24 | C23 | H35 | 50.7° | 60.0° |
| F2 | C24 | C23 | C25 | 123.1° | 120.0° |
| F2 | C24 | C23 | C22 | 176.3° | 180.0° |
| F2 | C24 | C25 | C26 | 176.4° | 180.0° |
| F2 | C24 | C25 | H23 | 63.5° | 60.0° |
| F2 | C24 | C25 | H24 | 56.2° | 60.0° |
| F2 | C24 | C23 | H34 | 56.1° | 60.0° |
| F2 | C24 | C23 | H35 | 63.6° | 60.0° |
| C11 | C9 | C10 | C8 | 123.8° | 120.0° |
| C11 | C9 | C10 | H10 | 118.1° | 120.1° |
| C11 | C9 | C8 | H10 | 118.6° | 120.0° |
| C11 | C9 | C8 | C7 | 171.3° | 173.6° |
| C11 | C9 | C8 | H8 | 68.0° | 53.6° |
| C11 | C9 | C8 | H9 | 50.6° | 66.4° |
| C11 | C9 | C10 | H11 | 180.0° | 62.7° |
| C11 | C9 | C10 | H12 | 60.0° | 177.3° |
| C11 | C9 | C10 | H13 | 60.0° | 57.3° |
| C9 | C11 | H14 | H15 | 120.0° | 120.0° |
| C9 | C11 | H14 | H16 | 120.0° | 119.9° |
| C9 | C11 | H15 | H16 | 120.0° | 119.9° |
| C24 | C23 | C22 | H34 | 120.2° | 120.1° |
| C24 | C23 | C22 | H35 | 120.2° | 120.0° |
| C23 | C24 | C25 | C26 | 53.2° | 60.0° |
| C24 | C23 | C22 | C21 | 55.1° | 60.0° |
| C23 | C24 | C25 | H23 | 173.4° | 180.0° |
| C23 | C24 | C25 | H24 | 67.0° | 60.0° |
| C24 | C23 | H34 | H35 | 119.4° | 120.0° |
| C24 | C23 | C22 | H37 | 175.4° | 60.0° |
| C24 | C23 | C22 | H38 | 65.1° | 180.0° |
| C25 | C24 | C23 | C22 | 53.2° | 60.0° |
| C24 | C25 | C26 | H23 | 120.2° | 120.0° |
| C24 | C25 | C26 | H24 | 120.2° | 120.0° |
| C24 | C25 | C26 | C21 | 55.1° | 60.0° |
| C24 | C25 | H23 | H24 | 119.4° | 120.0° |
| C24 | C25 | C26 | H25 | 65.1° | 180.0° |
| C24 | C25 | C26 | H26 | 175.4° | 60.0° |
| C25 | C24 | C23 | H34 | 67.0° | 60.0° |
| C25 | C24 | C23 | H35 | 173.4° | 179.9° |
| C23 | C22 | C21 | H37 | 120.3° | 120.0° |
| C23 | C22 | C21 | H38 | 120.3° | 120.0° |
| C23 | C22 | C21 | C26 | 57.9° | 59.9° |
| C23 | C22 | C21 | C20 | 177.6° | 180.0° |
| C23 | C22 | C21 | H22 | 59.1° | 60.0° |
| C22 | C23 | H34 | H35 | 119.4° | 119.9° |
| C23 | C22 | H37 | H38 | 119.2° | 120.0° |
| C10 | C9 | C8 | H10 | 118.3° | 120.0° |
| C10 | C9 | C8 | C7 | 65.6° | 66.4° |
| C10 | C9 | C8 | H8 | 55.2° | 173.6° |
| C10 | C9 | C8 | H9 | 173.7° | 53.5° |
| C9 | C10 | H11 | H12 | 120.0° | 120.0° |
| C9 | C10 | H11 | H13 | 120.0° | 120.0° |
| C9 | C10 | H12 | H13 | 120.0° | 120.1° |
| C10 | C9 | C11 | H14 | 180.0° | 59.9° |
| C10 | C9 | C11 | H15 | 60.0° | 180.0° |
| C10 | C9 | C11 | H16 | 60.0° | 60.0° |
| C9 | C8 | C7 | H8 | 120.7° | 120.0° |
| C9 | C8 | C7 | H9 | 120.7° | 119.9° |
| C9 | C8 | C7 | N1 | 66.0° | 176.1° |
| C9 | C8 | C7 | C12 | 175.5° | 63.9° |
| C9 | C8 | H8 | H9 | 117.8° | 120.0° |
| C8 | C9 | C10 | H11 | 56.2° | 177.3° |
| C8 | C9 | C10 | H12 | 176.2° | 57.4° |
| C8 | C9 | C10 | H13 | 63.8° | 62.7° |
| C8 | C9 | C11 | H14 | 56.6° | 60.0° |
| C8 | C9 | C11 | H15 | 63.4° | 60.0° |
| C8 | C9 | C11 | H16 | 176.7° | 180.0° |
| C9 | C8 | C7 | H27 | 54.9° | 56.1° |
| C25 | C26 | C21 | C22 | 57.9° | 60.0° |
| C25 | C26 | C21 | H25 | 120.2° | 120.0° |
| C25 | C26 | C21 | H26 | 120.3° | 120.0° |
| C25 | C26 | C21 | C20 | 177.5° | 180.0° |
| C25 | C26 | C21 | H22 | 59.1° | 60.0° |
| C26 | C25 | H23 | H24 | 119.5° | 120.0° |
| C25 | C26 | H25 | H26 | 119.2° | 120.0° |
| C22 | C21 | C26 | C20 | 124.6° | 120.0° |
| C22 | C21 | C26 | H22 | 117.0° | 120.0° |
| C22 | C21 | C20 | H22 | 118.4° | 120.0° |
| C22 | C21 | C20 | N4 | 175.8° | 63.8° |
| C22 | C21 | C20 | H20 | 63.7° | 56.2° |
| C22 | C21 | C20 | H21 | 55.3° | 176.2° |
| C22 | C21 | C26 | H25 | 62.4° | 180.0° |
| C22 | C21 | C26 | H26 | 178.2° | 60.0° |
| C21 | C22 | C23 | H34 | 65.0° | 60.1° |
| C21 | C22 | C23 | H35 | 175.3° | 180.0° |
| C21 | C22 | H37 | H38 | 119.2° | 120.0° |
| C26 | C21 | C20 | H22 | 118.4° | 120.0° |
| C26 | C21 | C20 | N4 | 52.6° | 176.2° |
| C26 | C21 | C20 | H20 | 173.1° | 63.8° |
| C26 | C21 | C20 | H21 | 67.9° | 56.1° |
| C21 | C26 | C25 | H23 | 175.3° | 180.0° |
| C21 | C26 | C25 | H24 | 65.0° | 60.1° |
| C21 | C26 | H25 | H26 | 119.2° | 120.0° |
| C26 | C21 | C22 | H37 | 178.1° | 60.0° |
| C26 | C21 | C22 | H38 | 62.4° | 180.0° |
| C8 | C7 | N1 | C12 | 123.6° | 120.0° |
| C8 | C7 | N1 | H27 | 120.4° | 120.0° |
| C8 | C7 | N1 | C6 | 173.2° | 88.7° |
| C8 | C7 | C12 | H27 | 120.6° | 120.0° |
| C8 | C7 | C12 | O5 | 89.4° | 99.8° |
| C8 | C7 | C12 | N2 | 92.8° | 80.2° |
| C7 | C8 | H8 | H9 | 117.8° | 120.0° |
| C7 | C8 | C9 | H10 | 52.7° | 53.6° |
| C8 | C7 | N1 | H39 | 6.8° | 91.3° |
| C21 | C20 | N4 | H20 | 120.5° | 120.0° |
| C21 | C20 | N4 | H21 | 120.5° | 120.0° |
| C21 | C20 | N4 | C4 | 106.3° | 84.4° |
| C21 | C20 | N4 | C1 | 74.7° | 95.6° |
| C21 | C20 | H20 | H21 | 118.6° | 120.0° |
| C20 | C21 | C26 | H25 | 62.2° | 60.0° |
| C20 | C21 | C26 | H26 | 57.2° | 60.0° |
| C20 | C21 | C22 | H37 | 57.3° | 60.0° |
| C20 | C21 | C22 | H38 | 62.2° | 60.0° |
| C7 | N1 | C6 | H39 | 180.0° | 180.0° |
| N1 | C7 | C12 | H27 | 116.7° | 120.0° |
| C7 | N1 | C6 | O2 | 172.7° | 175.0° |
| C7 | N1 | C6 | O6 | 6.3° | 5.0° |
| N1 | C7 | C12 | O5 | 33.2° | 20.1° |
| N1 | C7 | C12 | N2 | 144.5° | 159.8° |
| N1 | C7 | C8 | H8 | 173.3° | 63.9° |
| N1 | C7 | C8 | H9 | 54.7° | 56.2° |
| C6 | N1 | C7 | C12 | 63.1° | 151.4° |
| N1 | C6 | O2 | O6 | 179.0° | 180.0° |
| N1 | C6 | O2 | C5 | 164.6° | 180.0° |
| C6 | N1 | C7 | H27 | 52.9° | 31.3° |
| C20 | N4 | C4 | C5 | 69.8° | 78.1° |
| C20 | N4 | C4 | C1 | 179.2° | 180.0° |
| C20 | N4 | C4 | C3 | 170.3° | 163.4° |
| C20 | N4 | C1 | O1 | 4.8° | 0.3° |
| C20 | N4 | C1 | C2 | 171.4° | 180.0° |
| C20 | N4 | C4 | H5 | 53.0° | 43.9° |
| N4 | C20 | H20 | H21 | 118.6° | 120.0° |
| N4 | C20 | C21 | H22 | 65.8° | 56.2° |
| C7 | C12 | O5 | N2 | 177.6° | 180.0° |
| C7 | C12 | N2 | C13 | 174.3° | 174.8° |
| C12 | C7 | C8 | H8 | 54.8° | 56.1° |
| C12 | C7 | C8 | H9 | 63.8° | 176.2° |
| C12 | C7 | N1 | H39 | 116.9° | 28.6° |
| C7 | C12 | N2 | H40 | 5.8° | 5.3° |
| C6 | O2 | C5 | C4 | 164.1° | 180.0° |
| C6 | O2 | C5 | H6 | 76.0° | 60.0° |
| C6 | O2 | C5 | H7 | 44.4° | 59.9° |
| O2 | C6 | N1 | H39 | 7.3° | 5.0° |
| C5 | O2 | C6 | O6 | 16.4° | 0.0° |
| O2 | C5 | C4 | H6 | 119.8° | 120.0° |
| O2 | C5 | C4 | H7 | 119.8° | 120.0° |
| O2 | C5 | C4 | N4 | 162.8° | 64.7° |
| O2 | C5 | C4 | C3 | 82.7° | 51.1° |
| O2 | C5 | C4 | H5 | 39.6° | 173.3° |
| O2 | C5 | H6 | H7 | 120.6° | 120.0° |
| O6 | C6 | N1 | H39 | 173.7° | 175.0° |
| C5 | C4 | N4 | C3 | 119.8° | 118.6° |
| C5 | C4 | N4 | H5 | 122.8° | 122.0° |
| C5 | C4 | C3 | H5 | 122.5° | 122.0° |
| C5 | C4 | N4 | C1 | 109.4° | 102.0° |
| C5 | C4 | C3 | C2 | 95.8° | 93.6° |
| C5 | C4 | C3 | H3 | 23.4° | 148.3° |
| C5 | C4 | C3 | H4 | 145.1° | 24.5° |
| C4 | C5 | H6 | H7 | 120.6° | 120.0° |
| N4 | C4 | C3 | H5 | 118.0° | 119.2° |
| N4 | C4 | C3 | C2 | 23.8° | 25.2° |
| C4 | N4 | C1 | O1 | 176.1° | 179.7° |
| C4 | N4 | C1 | C2 | 7.7° | 0.0° |
| N4 | C4 | C3 | H3 | 142.9° | 92.9° |
| N4 | C4 | C3 | H4 | 95.3° | 143.3° |
| N4 | C4 | C5 | H6 | 43.0° | 55.3° |
| N4 | C4 | C5 | H7 | 77.4° | 175.2° |
| C4 | N4 | C20 | H20 | 133.3° | 155.7° |
| C4 | N4 | C20 | H21 | 14.2° | 35.7° |
| C3 | C4 | N4 | C1 | 10.5° | 16.6° |
| C4 | C3 | C2 | H3 | 119.1° | 118.1° |
| C4 | C3 | C2 | H4 | 119.1° | 118.1° |
| C4 | C3 | C2 | C1 | 28.4° | 24.8° |
| C4 | C3 | C2 | H1 | 90.7° | 143.5° |
| C4 | C3 | C2 | H2 | 147.5° | 94.0° |
| C4 | C3 | H3 | H4 | 122.6° | 123.8° |
| C3 | C4 | C5 | H6 | 157.5° | 171.2° |
| C3 | C4 | C5 | H7 | 37.1° | 68.9° |
| N4 | C1 | C2 | C3 | 22.9° | 16.5° |
| N4 | C1 | O1 | C2 | 175.5° | 179.7° |
| N4 | C1 | C2 | H1 | 96.2° | 135.2° |
| N4 | C1 | C2 | H2 | 142.0° | 102.3° |
| C1 | N4 | C4 | H5 | 127.8° | 136.1° |
| C1 | N4 | C20 | H20 | 45.8° | 24.3° |
| C1 | N4 | C20 | H21 | 164.9° | 144.4° |
| O5 | C12 | N2 | C13 | 8.0° | 5.1° |
| O5 | C12 | C7 | H27 | 149.9° | 140.1° |
| O5 | C12 | N2 | H40 | 172.0° | 174.8° |
| C12 | N2 | C13 | H40 | 180.0° | 179.9° |
| C12 | N2 | C13 | C19 | 122.6° | 91.4° |
| C12 | N2 | C13 | C14 | 112.7° | 148.6° |
| N2 | C12 | C7 | H27 | 27.8° | 39.8° |
| C12 | N2 | C13 | H36 | 5.0° | 28.6° |
| C3 | C2 | C1 | O1 | 160.9° | 163.8° |
| C3 | C2 | C1 | H1 | 119.1° | 118.7° |
| C3 | C2 | C1 | H2 | 119.1° | 118.7° |
| C3 | C2 | H1 | H2 | 122.6° | 122.6° |
| C2 | C3 | H3 | H4 | 122.6° | 123.8° |
| C2 | C3 | C4 | H5 | 141.8° | 144.4° |
| O1 | C1 | C2 | H1 | 80.0° | 45.1° |
| O1 | C1 | C2 | H2 | 41.8° | 77.5° |
| C1 | C2 | H1 | H2 | 122.6° | 122.6° |
| C1 | C2 | C3 | H3 | 147.5° | 93.3° |
| C1 | C2 | C3 | H4 | 90.7° | 142.9° |
| N2 | C13 | C19 | C14 | 123.0° | 120.0° |
| N2 | C13 | C19 | H36 | 118.1° | 120.0° |
| N2 | C13 | C19 | O4 | 175.3° | 54.6° |
| N2 | C13 | C14 | H36 | 118.2° | 120.0° |
| N2 | C13 | C14 | C15 | 65.3° | 60.7° |
| N2 | C13 | C14 | H28 | 55.0° | 179.3° |
| N2 | C13 | C14 | H29 | 174.3° | 59.3° |
| N2 | C13 | C19 | H32 | 56.7° | 65.3° |
| N2 | C13 | C19 | S1 | 66.8° | 174.6° |
| C13 | C19 | O4 | H32 | 117.9° | 119.9° |
| C13 | C19 | O4 | S1 | 117.8° | 120.0° |
| C19 | C13 | C14 | H36 | 118.9° | 120.0° |
| C19 | C13 | C14 | C15 | 171.8° | 179.2° |
| C19 | C13 | C14 | H28 | 67.9° | 59.2° |
| C19 | C13 | C14 | H29 | 51.4° | 60.8° |
| C13 | C19 | H32 | S1 | 118.9° | 120.0° |
| C19 | C13 | N2 | H40 | 57.4° | 88.5° |
| C13 | C19 | O4 | H42 | 180.0° | 59.9° |
| C13 | C19 | S1 | O8 | 82.0° | 43.0° |
| C13 | C19 | S1 | O9 | 82.0° | 68.7° |
| C13 | C19 | S1 | O7 | 82.0° | 179.7° |
| O4 | C19 | C13 | C14 | 61.7° | 174.6° |
| O4 | C19 | H32 | S1 | 119.7° | 120.0° |
| O4 | C19 | C13 | H36 | 57.2° | 65.4° |
| O4 | C19 | S1 | O8 | 157.0° | 77.0° |
| O4 | C19 | S1 | O9 | 157.0° | 171.3° |
| O4 | C19 | S1 | O7 | 157.0° | 59.7° |
| C13 | C14 | C15 | H28 | 120.3° | 120.0° |
| C13 | C14 | C15 | H29 | 120.3° | 120.1° |
| C13 | C14 | C15 | C18 | 62.7° | 65.7° |
| C13 | C14 | C15 | C16 | 177.4° | 179.6° |
| C13 | C14 | C15 | H17 | 57.3° | 56.9° |
| C13 | C14 | H28 | H29 | 118.9° | 120.1° |
| C14 | C13 | C19 | H32 | 179.7° | 54.7° |
| C14 | C13 | C19 | S1 | 56.2° | 65.3° |
| C14 | C13 | N2 | H40 | 67.3° | 31.5° |
| C14 | C15 | C18 | C16 | 125.6° | 118.6° |
| C14 | C15 | C18 | H17 | 120.0° | 122.6° |
| C14 | C15 | C16 | H17 | 120.0° | 122.7° |
| C14 | C15 | C18 | C17 | 148.0° | 143.5° |
| C14 | C15 | C16 | O3 | 43.8° | 45.2° |
| C14 | C15 | C16 | N3 | 137.7° | 134.9° |
| C14 | C15 | C18 | H18 | 28.9° | 25.4° |
| C14 | C15 | C18 | H19 | 92.8° | 98.4° |
| C15 | C14 | H28 | H29 | 118.9° | 119.9° |
| C15 | C14 | C13 | H36 | 52.8° | 59.3° |
| C18 | C15 | C16 | H17 | 114.2° | 118.7° |
| C15 | C18 | C17 | H18 | 119.1° | 118.2° |
| C15 | C18 | C17 | H19 | 119.1° | 118.1° |
| C15 | C18 | C17 | N3 | 24.6° | 25.4° |
| C18 | C15 | C16 | O3 | 169.7° | 163.8° |
| C18 | C15 | C16 | N3 | 11.9° | 16.3° |
| C15 | C18 | H18 | H19 | 122.5° | 123.8° |
| C18 | C15 | C14 | H28 | 177.0° | 54.3° |
| C18 | C15 | C14 | H29 | 57.7° | 174.2° |
| C15 | C18 | C17 | H30 | 143.6° | 144.5° |
| C15 | C18 | C17 | H31 | 94.4° | 93.6° |
| C16 | C15 | C18 | C17 | 22.4° | 24.8° |
| C15 | C16 | N3 | C17 | 4.4° | 0.4° |
| C15 | C16 | O3 | N3 | 178.2° | 179.9° |
| C16 | C15 | C18 | H18 | 96.7° | 93.3° |
| C16 | C15 | C18 | H19 | 141.5° | 143.0° |
| C16 | C15 | C14 | H28 | 57.1° | 60.4° |
| C16 | C15 | C14 | H29 | 62.2° | 59.5° |
| C15 | C16 | N3 | H41 | 175.6° | 179.6° |
| C18 | C17 | N3 | H30 | 119.0° | 119.0° |
| C18 | C17 | N3 | H31 | 119.0° | 119.0° |
| C18 | C17 | N3 | C16 | 18.9° | 17.0° |
| C17 | C18 | C15 | H17 | 92.0° | 93.9° |
| C17 | C18 | H18 | H19 | 122.5° | 123.8° |
| C18 | C17 | H30 | H31 | 122.9° | 122.0° |
| C18 | C17 | N3 | H41 | 161.1° | 163.0° |
| C17 | N3 | C16 | O3 | 174.0° | 179.5° |
| C17 | N3 | C16 | H41 | 180.0° | 180.0° |
| N3 | C17 | C18 | H18 | 94.5° | 92.7° |
| N3 | C17 | C18 | H19 | 143.7° | 143.6° |
| N3 | C17 | H30 | H31 | 122.9° | 122.0° |
| O3 | C16 | C15 | H17 | 76.1° | 77.5° |
| O3 | C16 | N3 | H41 | 6.0° | 0.5° |
| N3 | C16 | C15 | H17 | 102.3° | 102.4° |
| C16 | N3 | C17 | H30 | 137.9° | 136.0° |
| C16 | N3 | C17 | H31 | 100.1° | 102.0° |
| H1 | C2 | C3 | H3 | 28.4° | 25.4° |
| H1 | C2 | C3 | H4 | 150.2° | 98.4° |
| H2 | C2 | C3 | H3 | 93.3° | 148.0° |
| H2 | C2 | C3 | H4 | 28.4° | 24.2° |
| H3 | C3 | C4 | H5 | 99.1° | 26.3° |
| H4 | C3 | C4 | H5 | 22.7° | 97.5° |
| H5 | C4 | C5 | H6 | 80.2° | 66.6° |
| H5 | C4 | C5 | H7 | 159.4° | 53.3° |
| H8 | C8 | C9 | H10 | 173.4° | 66.4° |
| H8 | C8 | C7 | H27 | 65.8° | 176.1° |
| H9 | C8 | C9 | H10 | 68.0° | 173.5° |
| H9 | C8 | C7 | H27 | 175.6° | 63.8° |
| H10 | C9 | C10 | H11 | 61.9° | 57.4° |
| H10 | C9 | C10 | H12 | 58.0° | 62.6° |
| H10 | C9 | C10 | H13 | 178.0° | 177.3° |
| H10 | C9 | C11 | H14 | 61.9° | 180.0° |
| H10 | C9 | C11 | H15 | 178.1° | 60.0° |
| H10 | C9 | C11 | H16 | 58.1° | 60.0° |
| H11 | C10 | H12 | H13 | 120.0° | 119.9° |
| H14 | C11 | H15 | H16 | 120.0° | 120.1° |
| H17 | C15 | C18 | H18 | 148.9° | 148.0° |
| H17 | C15 | C18 | H19 | 27.2° | 24.2° |
| H17 | C15 | C14 | H28 | 63.0° | 176.9° |
| H17 | C15 | C14 | H29 | 177.7° | 63.2° |
| H18 | C18 | C17 | H30 | 24.5° | 26.3° |
| H18 | C18 | C17 | H31 | 146.5° | 148.3° |
| H19 | C18 | C17 | H30 | 97.2° | 97.4° |
| H19 | C18 | C17 | H31 | 24.7° | 24.6° |
| H20 | C20 | C21 | H22 | 54.7° | 176.2° |
| H21 | C20 | C21 | H22 | 173.7° | 63.9° |
| H22 | C21 | C26 | H25 | 179.4° | 60.0° |
| H22 | C21 | C26 | H26 | 61.2° | 180.0° |
| H22 | C21 | C22 | H37 | 61.2° | 180.0° |
| H22 | C21 | C22 | H38 | 179.4° | 60.0° |
| H23 | C25 | C26 | H25 | 55.1° | 60.0° |
| H23 | C25 | C26 | H26 | 64.4° | 60.0° |
| H24 | C25 | C26 | H25 | 174.7° | 59.9° |
| H24 | C25 | C26 | H26 | 55.3° | 180.0° |
| H27 | C7 | N1 | H39 | 127.1° | 148.7° |
| H28 | C14 | C13 | H36 | 173.2° | 60.7° |
| H29 | C14 | C13 | H36 | 67.5° | 179.3° |
| H30 | C17 | N3 | H41 | 42.2° | 44.0° |
| H31 | C17 | N3 | H41 | 79.9° | 78.0° |
| H32 | C19 | C13 | H36 | 61.4° | 174.7° |
| H32 | C19 | O4 | H42 | 62.0° | 60.0° |
| H32 | C19 | S1 | O8 | 36.8° | 163.0° |
| H32 | C19 | S1 | O9 | 36.8° | 51.4° |
| H32 | C19 | S1 | O7 | 36.8° | 60.2° |
| S1 | C19 | C13 | H36 | 175.1° | 54.7° |
| S1 | C19 | O4 | H42 | 62.2° | 180.0° |
| C19 | S1 | O8 | O9 | 90.0° | 111.8° |
| C19 | S1 | O8 | O7 | 90.0° | 131.5° |
| C19 | S1 | O9 | O7 | 90.0° | 116.1° |
| C19 | S1 | O9 | H33 | 90.0° | 180.0° |
| H34 | C23 | C22 | H37 | 55.2° | 180.0° |
| H34 | C23 | C22 | H38 | 174.7° | 59.9° |
| H35 | C23 | C22 | H37 | 64.4° | 60.0° |
| H35 | C23 | C22 | H38 | 55.0° | 60.0° |
| H36 | C13 | N2 | H40 | 175.1° | 151.5° |
| O8 | S1 | O9 | O7 | 90.0° | 127.8° |
| O8 | S1 | O9 | H33 | 90.0° | 63.9° |
| O7 | S1 | O9 | H33 | 90.0° | 63.9° |
