A1AGM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.21Å | 1.23Å | |
| C2 | C1 | sing | 1.51Å | 1.50Å | |
| C2 | C3 | sing | 1.55Å | 1.51Å | |
| C1 | N4 | sing | 1.34Å | 1.35Å | |
| O3 | C16 | doub | 1.21Å | 1.24Å | |
| N4 | C20 | sing | 1.46Å | 1.46Å | |
| N4 | C4 | sing | 1.47Å | 1.48Å | |
| C3 | C4 | sing | 1.54Å | 1.53Å | |
| C16 | N3 | sing | 1.34Å | 1.33Å | |
| C16 | C15 | sing | 1.51Å | 1.52Å | |
| C5 | C4 | sing | 1.53Å | 1.52Å | |
| C5 | O2 | sing | 1.45Å | 1.45Å | |
| N3 | C17 | sing | 1.47Å | 1.46Å | |
| C20 | C21 | sing | 1.53Å | 1.52Å | |
| O6 | C6 | doub | 1.22Å | 1.21Å | |
| C27 | C26 | sing | 1.57Å | 1.55Å | |
| C27 | C23 | sing | 1.57Å | 1.51Å | |
| O2 | C6 | sing | 1.35Å | 1.35Å | |
| C6 | N1 | sing | 1.35Å | 1.35Å | |
| C15 | C14 | sing | 1.53Å | 1.53Å | |
| C15 | C18 | sing | 1.55Å | 1.53Å | |
| C17 | C18 | sing | 1.54Å | 1.52Å | |
| C26 | C21 | sing | 1.56Å | 1.54Å | |
| C26 | C25 | sing | 1.56Å | 1.53Å | |
| C14 | C13 | sing | 1.53Å | 1.53Å | |
| C21 | C22 | sing | 1.55Å | 1.54Å | |
| C11 | C9 | sing | 1.53Å | 1.52Å | |
| C22 | C23 | sing | 1.56Å | 1.49Å | |
| N1 | C7 | sing | 1.46Å | 1.45Å | |
| C23 | C24 | sing | 1.56Å | 1.53Å | |
| C7 | C12 | sing | 1.51Å | 1.53Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| N2 | C13 | sing | 1.47Å | 1.46Å | |
| N2 | C12 | sing | 1.35Å | 1.34Å | |
| C13 | C19 | sing | 1.53Å | 1.52Å | |
| C12 | O5 | doub | 1.21Å | 1.24Å | |
| C9 | C8 | sing | 1.53Å | 1.52Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C25 | C24 | sing | 1.54Å | 1.54Å | |
| C19 | O4 | sing | 1.43Å | 1.42Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N2 | H2 | sing | 0.97Å | 1.00Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| N3 | H11 | sing | 0.97Å | 1.00Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C11 | H18 | sing | 1.09Å | 1.10Å | |
| C11 | H19 | sing | 1.09Å | 1.10Å | |
| C13 | H20 | sing | 1.09Å | 1.10Å | |
| C14 | H21 | sing | 1.09Å | 1.10Å | |
| C14 | H22 | sing | 1.09Å | 1.10Å | |
| C9 | H23 | sing | 1.09Å | 1.10Å | |
| C15 | H24 | sing | 1.09Å | 1.10Å | |
| C17 | H25 | sing | 1.09Å | 1.10Å | |
| C17 | H26 | sing | 1.09Å | 1.10Å | |
| C18 | H27 | sing | 1.09Å | 1.10Å | |
| C18 | H28 | sing | 1.09Å | 1.10Å | |
| C19 | S1 | sing | 1.81Å | 1.07Å | |
| C19 | H30 | sing | 1.09Å | 1.10Å | |
| C20 | H31 | sing | 1.09Å | 1.10Å | |
| C20 | H32 | sing | 1.09Å | 1.10Å | |
| C21 | H33 | sing | 1.09Å | 1.10Å | |
| C22 | H34 | sing | 1.09Å | 1.10Å | |
| C22 | H35 | sing | 1.09Å | 1.10Å | |
| C23 | H36 | sing | 1.09Å | 1.10Å | |
| C24 | H37 | sing | 1.09Å | 1.10Å | |
| C25 | H39 | sing | 1.09Å | 1.10Å | |
| C26 | H41 | sing | 1.09Å | 1.10Å | |
| C27 | H42 | sing | 1.09Å | 1.10Å | |
| C27 | H43 | sing | 1.09Å | 1.10Å | |
| O4 | H44 | sing | 0.97Å | 0.95Å | |
| S1 | O9 | doub | 1.42Å | 34.16Å | |
| S1 | O7 | doub | 1.42Å | 34.16Å | |
| S1 | O8 | sing | 1.52Å | 34.16Å | |
| O8 | H29 | sing | 0.97Å | 0.00Å | |
| C24 | H38 | sing | 1.09Å | 1.10Å | |
| C25 | H40 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 127.2° | 124.9° |
| O1 | C1 | N4 | 124.9° | 124.9° |
| C1 | C2 | C3 | 103.4° | 104.2° |
| C2 | C1 | N4 | 107.9° | 110.2° |
| C1 | C2 | H3 | 111.0° | 110.5° |
| C1 | C2 | H4 | 111.0° | 110.5° |
| C2 | C3 | C4 | 103.9° | 101.7° |
| C3 | C2 | H3 | 111.0° | 110.5° |
| C3 | C2 | H4 | 111.0° | 110.4° |
| C2 | C3 | H5 | 110.9° | 111.0° |
| C2 | C3 | H6 | 110.8° | 111.0° |
| C1 | N4 | C20 | 125.1° | 124.4° |
| C1 | N4 | C4 | 113.0° | 111.3° |
| O3 | C16 | N3 | 126.3° | 124.9° |
| O3 | C16 | C15 | 125.4° | 124.9° |
| C20 | N4 | C4 | 122.0° | 124.3° |
| N4 | C20 | C21 | 112.6° | 109.5° |
| N4 | C20 | H31 | 108.7° | 109.5° |
| N4 | C20 | H32 | 108.7° | 109.5° |
| N4 | C4 | C3 | 101.9° | 105.5° |
| N4 | C4 | C5 | 109.2° | 110.3° |
| N4 | C4 | H7 | 111.2° | 110.2° |
| C3 | C4 | C5 | 113.2° | 110.2° |
| C4 | C3 | H5 | 110.8° | 110.9° |
| C4 | C3 | H6 | 110.8° | 111.0° |
| C3 | C4 | H7 | 110.4° | 110.3° |
| N3 | C16 | C15 | 108.4° | 110.1° |
| C16 | N3 | C17 | 113.6° | 111.3° |
| C16 | N3 | H11 | 123.2° | 124.3° |
| C16 | C15 | C14 | 112.6° | 110.3° |
| C16 | C15 | C18 | 103.1° | 104.3° |
| C16 | C15 | H24 | 108.2° | 110.8° |
| C4 | C5 | O2 | 108.8° | 109.5° |
| C5 | C4 | H7 | 110.6° | 110.2° |
| C4 | C5 | H8 | 109.6° | 109.5° |
| C4 | C5 | H9 | 109.7° | 109.5° |
| C5 | O2 | C6 | 114.3° | 117.0° |
| O2 | C5 | H8 | 109.6° | 109.4° |
| O2 | C5 | H9 | 109.6° | 109.5° |
| N3 | C17 | C18 | 102.8° | 105.5° |
| C17 | N3 | H11 | 123.2° | 124.3° |
| N3 | C17 | H25 | 111.1° | 110.3° |
| N3 | C17 | H26 | 111.1° | 110.3° |
| C20 | C21 | C26 | 115.8° | 110.4° |
| C20 | C21 | C22 | 111.3° | 110.4° |
| C21 | C20 | H31 | 108.7° | 109.4° |
| C21 | C20 | H32 | 108.7° | 109.5° |
| C20 | C21 | H33 | 109.3° | 110.3° |
| O6 | C6 | O2 | 123.8° | 120.0° |
| O6 | C6 | N1 | 124.7° | 120.0° |
| C26 | C27 | C23 | 95.2° | 96.1° |
| C27 | C26 | C21 | 100.9° | 100.7° |
| C27 | C26 | C25 | 99.2° | 100.6° |
| C27 | C26 | H41 | 115.1° | 116.9° |
| C26 | C27 | H42 | 112.9° | 112.1° |
| C26 | C27 | H43 | 112.9° | 112.0° |
| C27 | C23 | C22 | 101.0° | 100.7° |
| C27 | C23 | C24 | 101.6° | 100.6° |
| C27 | C23 | H36 | 114.6° | 116.8° |
| C23 | C27 | H42 | 112.9° | 112.0° |
| C23 | C27 | H43 | 112.9° | 112.0° |
| O2 | C6 | N1 | 111.5° | 120.0° |
| C6 | N1 | C7 | 117.6° | 120.0° |
| C6 | N1 | H1 | 121.2° | 120.0° |
| C14 | C15 | C18 | 116.3° | 110.5° |
| C15 | C14 | C13 | 112.5° | 109.5° |
| C15 | C14 | H21 | 108.7° | 109.5° |
| C15 | C14 | H22 | 108.7° | 109.5° |
| C14 | C15 | H24 | 108.1° | 110.4° |
| C15 | C18 | C17 | 103.5° | 101.8° |
| C18 | C15 | H24 | 108.1° | 110.5° |
| C15 | C18 | H27 | 111.0° | 110.9° |
| C15 | C18 | H28 | 110.9° | 111.0° |
| C18 | C17 | H25 | 111.1° | 110.3° |
| C18 | C17 | H26 | 111.1° | 110.2° |
| C17 | C18 | H27 | 110.9° | 111.2° |
| C17 | C18 | H28 | 111.0° | 110.8° |
| C21 | C26 | C25 | 109.1° | 104.5° |
| C26 | C21 | C22 | 102.3° | 104.7° |
| C26 | C21 | H33 | 109.0° | 110.5° |
| C21 | C26 | H41 | 115.2° | 116.0° |
| C26 | C25 | C24 | 103.2° | 104.6° |
| C26 | C25 | H39 | 111.0° | 110.4° |
| C25 | C26 | H41 | 115.3° | 115.9° |
| C26 | C25 | H40 | 111.0° | 110.5° |
| C14 | C13 | N2 | 111.6° | 109.4° |
| C14 | C13 | C19 | 111.6° | 109.5° |
| C14 | C13 | H20 | 107.5° | 109.5° |
| C13 | C14 | H21 | 108.7° | 109.5° |
| C13 | C14 | H22 | 108.7° | 109.4° |
| C21 | C22 | C23 | 104.8° | 104.6° |
| C22 | C21 | H33 | 108.9° | 110.4° |
| C21 | C22 | H34 | 110.6° | 110.4° |
| C21 | C22 | H35 | 110.6° | 110.4° |
| C11 | C9 | C8 | 110.4° | 109.5° |
| C11 | C9 | C10 | 111.0° | 109.4° |
| C9 | C11 | H17 | 109.5° | 109.4° |
| C9 | C11 | H18 | 109.5° | 109.5° |
| C9 | C11 | H19 | 109.5° | 109.5° |
| C11 | C9 | H23 | 108.4° | 109.5° |
| C22 | C23 | C24 | 108.9° | 104.5° |
| C23 | C22 | H34 | 110.6° | 110.4° |
| C23 | C22 | H35 | 110.6° | 110.4° |
| C22 | C23 | H36 | 114.9° | 115.9° |
| N1 | C7 | C12 | 108.1° | 109.5° |
| N1 | C7 | C8 | 112.3° | 109.5° |
| C7 | N1 | H1 | 121.2° | 120.0° |
| N1 | C7 | H10 | 109.4° | 109.5° |
| C23 | C24 | C25 | 103.6° | 104.7° |
| C24 | C23 | H36 | 114.3° | 116.0° |
| C23 | C24 | H37 | 110.9° | 110.3° |
| C23 | C24 | H38 | 110.9° | 110.4° |
| C12 | C7 | C8 | 110.2° | 109.5° |
| C7 | C12 | N2 | 116.6° | 120.0° |
| C7 | C12 | O5 | 120.2° | 120.0° |
| C12 | C7 | H10 | 108.4° | 109.5° |
| C7 | C8 | C9 | 115.0° | 109.5° |
| C8 | C7 | H10 | 108.4° | 109.5° |
| C7 | C8 | H12 | 108.1° | 109.5° |
| C7 | C8 | H13 | 108.1° | 109.4° |
| C13 | N2 | C12 | 122.9° | 120.0° |
| N2 | C13 | C19 | 110.1° | 109.5° |
| C13 | N2 | H2 | 118.5° | 120.0° |
| N2 | C13 | H20 | 108.3° | 109.4° |
| N2 | C12 | O5 | 123.2° | 120.0° |
| C12 | N2 | H2 | 118.6° | 120.0° |
| C13 | C19 | O4 | 109.8° | 109.5° |
| C19 | C13 | H20 | 107.6° | 109.5° |
| C13 | C19 | S1 | 110.2° | 109.5° |
| C13 | C19 | H30 | 106.1° | 109.5° |
| C8 | C9 | C10 | 110.3° | 109.5° |
| C9 | C8 | H12 | 108.1° | 109.5° |
| C9 | C8 | H13 | 108.1° | 109.5° |
| C8 | C9 | H23 | 108.4° | 109.5° |
| C9 | C10 | H14 | 109.5° | 109.5° |
| C9 | C10 | H15 | 109.5° | 109.5° |
| C9 | C10 | H16 | 109.5° | 109.5° |
| C10 | C9 | H23 | 108.4° | 109.5° |
| C25 | C24 | H37 | 110.9° | 110.4° |
| C24 | C25 | H39 | 111.0° | 110.4° |
| C25 | C24 | H38 | 110.9° | 110.5° |
| C24 | C25 | H40 | 111.0° | 110.4° |
| O4 | C19 | S1 | 110.2° | 109.5° |
| O4 | C19 | H30 | 107.3° | 109.4° |
| C19 | O4 | H44 | 109.5° | 114.0° |
| H3 | C2 | H4 | 109.5° | 110.5° |
| H5 | C3 | H6 | 109.5° | 110.9° |
| H8 | C5 | H9 | 109.5° | 109.5° |
| H12 | C8 | H13 | 109.5° | 109.4° |
| H14 | C10 | H15 | 109.5° | 109.5° |
| H14 | C10 | H16 | 109.4° | 109.4° |
| H15 | C10 | H16 | 109.5° | 109.4° |
| H17 | C11 | H18 | 109.4° | 109.5° |
| H17 | C11 | H19 | 109.5° | 109.4° |
| H18 | C11 | H19 | 109.5° | 109.5° |
| H21 | C14 | H22 | 109.5° | 109.5° |
| H25 | C17 | H26 | 109.5° | 110.2° |
| H27 | C18 | H28 | 109.5° | 110.9° |
| S1 | C19 | H30 | 113.1° | 109.5° |
| C19 | S1 | O9 | 134.5° | 110.6° |
| C19 | S1 | O7 | 134.5° | 110.5° |
| C19 | S1 | O8 | 134.5° | 104.4° |
| H31 | C20 | H32 | 109.4° | 109.5° |
| H34 | C22 | H35 | 109.5° | 110.5° |
| H37 | C24 | H38 | 109.5° | 110.4° |
| H39 | C25 | H40 | 109.5° | 110.3° |
| H42 | C27 | H43 | 109.5° | 111.8° |
| O9 | S1 | O7 | 0.0° | 121.1° |
| O9 | S1 | O8 | 0.0° | 104.3° |
| O7 | S1 | O8 | 0.0° | 104.2° |
| S1 | O8 | H29 | 90.0° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | N4 | 177.7° | 179.8° |
| O1 | C1 | C2 | C3 | 159.8° | 163.5° |
| O1 | C1 | N4 | C20 | 2.8° | 0.2° |
| O1 | C1 | N4 | C4 | 177.8° | 179.9° |
| O1 | C1 | C2 | H3 | 40.7° | 77.9° |
| O1 | C1 | C2 | H4 | 81.3° | 44.8° |
| C1 | C2 | C3 | H3 | 119.0° | 118.7° |
| C1 | C2 | C3 | H4 | 119.0° | 118.7° |
| C2 | C1 | N4 | C20 | 174.9° | 179.5° |
| C2 | C1 | N4 | C4 | 4.4° | 0.4° |
| C1 | C2 | C3 | C4 | 31.1° | 24.8° |
| C1 | C2 | H3 | H4 | 122.8° | 122.7° |
| C1 | C2 | C3 | H5 | 88.0° | 142.9° |
| C1 | C2 | C3 | H6 | 150.2° | 93.3° |
| C3 | C2 | C1 | N4 | 22.6° | 16.3° |
| C2 | C3 | C4 | N4 | 28.2° | 25.4° |
| C2 | C3 | C4 | H5 | 119.1° | 118.1° |
| C2 | C3 | C4 | H6 | 119.1° | 118.1° |
| C2 | C3 | C4 | C5 | 89.0° | 144.5° |
| C3 | C2 | H3 | H4 | 122.8° | 122.5° |
| C2 | C3 | H5 | H6 | 122.6° | 123.9° |
| C2 | C3 | C4 | H7 | 146.4° | 93.6° |
| C1 | N4 | C20 | C4 | 179.3° | 179.9° |
| C1 | N4 | C4 | C3 | 15.3° | 17.0° |
| C1 | N4 | C4 | C5 | 104.8° | 136.0° |
| C1 | N4 | C20 | C21 | 99.1° | 90.1° |
| N4 | C1 | C2 | H3 | 141.6° | 102.4° |
| N4 | C1 | C2 | H4 | 96.4° | 134.9° |
| C1 | N4 | C4 | H7 | 132.9° | 102.0° |
| C1 | N4 | C20 | H31 | 140.5° | 150.0° |
| C1 | N4 | C20 | H32 | 21.4° | 29.9° |
| O3 | C16 | N3 | C15 | 179.9° | 179.6° |
| O3 | C16 | N3 | C17 | 176.6° | 179.5° |
| O3 | C16 | C15 | C14 | 38.6° | 77.6° |
| O3 | C16 | C15 | C18 | 164.8° | 163.8° |
| O3 | C16 | N3 | H11 | 3.4° | 0.2° |
| O3 | C16 | C15 | H24 | 80.9° | 45.0° |
| C20 | N4 | C4 | C3 | 165.4° | 162.9° |
| C20 | N4 | C4 | C5 | 74.6° | 43.9° |
| N4 | C20 | C21 | H31 | 120.5° | 120.0° |
| N4 | C20 | C21 | H32 | 120.5° | 120.0° |
| N4 | C20 | C21 | C26 | 46.5° | 178.3° |
| N4 | C20 | C21 | C22 | 162.7° | 66.4° |
| C20 | N4 | C4 | H7 | 47.7° | 78.0° |
| N4 | C20 | H31 | H32 | 118.6° | 120.0° |
| N4 | C20 | C21 | H33 | 77.0° | 55.9° |
| N4 | C4 | C3 | C5 | 117.2° | 119.1° |
| N4 | C4 | C3 | H7 | 118.2° | 119.0° |
| N4 | C4 | C5 | H7 | 122.7° | 121.9° |
| N4 | C4 | C5 | O2 | 78.1° | 62.5° |
| C4 | N4 | C20 | C21 | 81.7° | 90.0° |
| N4 | C4 | C3 | H5 | 90.9° | 143.5° |
| N4 | C4 | C3 | H6 | 147.3° | 92.7° |
| N4 | C4 | C5 | H8 | 162.0° | 57.4° |
| N4 | C4 | C5 | H9 | 41.8° | 177.5° |
| C4 | N4 | C20 | H31 | 38.8° | 30.0° |
| C4 | N4 | C20 | H32 | 157.8° | 150.0° |
| C3 | C4 | C5 | H7 | 124.5° | 122.0° |
| C3 | C4 | C5 | O2 | 169.0° | 53.6° |
| C4 | C3 | C2 | H3 | 150.1° | 93.9° |
| C4 | C3 | C2 | H4 | 87.9° | 143.5° |
| C4 | C3 | H5 | H6 | 122.6° | 123.8° |
| C3 | C4 | C5 | H8 | 49.2° | 173.5° |
| C3 | C4 | C5 | H9 | 71.1° | 66.4° |
| C16 | N3 | C17 | H11 | 180.0° | 179.7° |
| N3 | C16 | C15 | C14 | 141.2° | 102.8° |
| N3 | C16 | C15 | C18 | 15.1° | 15.8° |
| C16 | N3 | C17 | C18 | 20.8° | 17.3° |
| N3 | C16 | C15 | H24 | 99.3° | 134.7° |
| C16 | N3 | C17 | H25 | 98.1° | 136.3° |
| C16 | N3 | C17 | H26 | 139.7° | 101.7° |
| C15 | C16 | N3 | C17 | 3.6° | 0.8° |
| C16 | C15 | C14 | C18 | 118.7° | 114.7° |
| C16 | C15 | C14 | H24 | 119.5° | 122.8° |
| C16 | C15 | C18 | H24 | 114.5° | 119.0° |
| C16 | C15 | C18 | C17 | 26.6° | 24.6° |
| C16 | C15 | C14 | C13 | 175.2° | 70.3° |
| C15 | C16 | N3 | H11 | 176.5° | 179.5° |
| C16 | C15 | C14 | H21 | 54.8° | 49.7° |
| C16 | C15 | C14 | H22 | 64.3° | 169.7° |
| C16 | C15 | C18 | H27 | 92.4° | 142.9° |
| C16 | C15 | C18 | H28 | 145.6° | 93.3° |
| C4 | C5 | O2 | H8 | 119.9° | 120.0° |
| C4 | C5 | O2 | H9 | 119.9° | 120.0° |
| C4 | C5 | O2 | C6 | 159.5° | 180.0° |
| C5 | C4 | C3 | H5 | 151.9° | 97.4° |
| C5 | C4 | C3 | H6 | 30.1° | 26.4° |
| C4 | C5 | H8 | H9 | 120.3° | 120.1° |
| C5 | O2 | C6 | O6 | 6.0° | 0.1° |
| C5 | O2 | C6 | N1 | 174.8° | 180.0° |
| O2 | C5 | C4 | H7 | 44.5° | 175.5° |
| O2 | C5 | H8 | H9 | 120.3° | 120.0° |
| N3 | C17 | C18 | C15 | 28.4° | 25.4° |
| N3 | C17 | C18 | H25 | 118.9° | 119.0° |
| N3 | C17 | C18 | H26 | 118.9° | 119.0° |
| N3 | C17 | H25 | H26 | 123.1° | 122.0° |
| N3 | C17 | C18 | H27 | 90.6° | 143.6° |
| N3 | C17 | C18 | H28 | 147.5° | 92.6° |
| C20 | C21 | C26 | C27 | 89.7° | 85.1° |
| C20 | C21 | C26 | C22 | 121.2° | 118.8° |
| C20 | C21 | C26 | H33 | 123.6° | 122.3° |
| C20 | C21 | C26 | C25 | 166.5° | 170.9° |
| C20 | C21 | C22 | H33 | 120.5° | 122.3° |
| C20 | C21 | C22 | C23 | 127.7° | 118.8° |
| C21 | C20 | H31 | H32 | 118.5° | 120.0° |
| C20 | C21 | C22 | H34 | 113.0° | 122.4° |
| C20 | C21 | C22 | H35 | 8.4° | 0.0° |
| C20 | C21 | C26 | H41 | 34.9° | 42.0° |
| O6 | C6 | O2 | N1 | 179.2° | 180.0° |
| O6 | C6 | N1 | C7 | 10.9° | 5.0° |
| O6 | C6 | N1 | H1 | 169.1° | 175.2° |
| C26 | C27 | C23 | H42 | 117.6° | 116.8° |
| C26 | C27 | C23 | H43 | 117.6° | 116.7° |
| C27 | C26 | C21 | C25 | 103.8° | 104.0° |
| C27 | C26 | C21 | H41 | 124.6° | 127.1° |
| C27 | C26 | C25 | H41 | 123.5° | 127.0° |
| C27 | C26 | C21 | C22 | 31.5° | 33.8° |
| C26 | C27 | C23 | C22 | 56.6° | 53.5° |
| C26 | C27 | C23 | C24 | 55.5° | 53.6° |
| C27 | C26 | C25 | C24 | 38.1° | 33.8° |
| C27 | C26 | C21 | H33 | 146.7° | 152.6° |
| C26 | C27 | C23 | H36 | 179.2° | 179.9° |
| C27 | C26 | C25 | H39 | 80.9° | 152.6° |
| C26 | C27 | H42 | H43 | 126.7° | 126.7° |
| C27 | C26 | C25 | H40 | 157.1° | 85.1° |
| C23 | C27 | C26 | C21 | 54.1° | 53.5° |
| C23 | C27 | C26 | C25 | 57.6° | 53.6° |
| C27 | C23 | C22 | C21 | 38.3° | 33.8° |
| C27 | C23 | C22 | C24 | 106.4° | 104.0° |
| C27 | C23 | C22 | H36 | 123.9° | 127.0° |
| C27 | C23 | C24 | H36 | 124.0° | 127.0° |
| C27 | C23 | C24 | C25 | 32.6° | 33.8° |
| C27 | C23 | C22 | H34 | 157.6° | 152.5° |
| C27 | C23 | C22 | H35 | 81.0° | 85.0° |
| C27 | C23 | C24 | H37 | 151.6° | 152.6° |
| C23 | C27 | C26 | H41 | 178.8° | 180.0° |
| C23 | C27 | H42 | H43 | 126.7° | 126.6° |
| C27 | C23 | C24 | H38 | 86.5° | 85.2° |
| O2 | C6 | N1 | C7 | 170.0° | 175.0° |
| O2 | C6 | N1 | H1 | 10.0° | 4.7° |
| C6 | O2 | C5 | H8 | 39.6° | 60.0° |
| C6 | O2 | C5 | H9 | 80.6° | 60.0° |
| C6 | N1 | C7 | H1 | 180.0° | 179.7° |
| C6 | N1 | C7 | C12 | 53.5° | 158.8° |
| C6 | N1 | C7 | C8 | 175.3° | 81.2° |
| C6 | N1 | C7 | H10 | 64.3° | 38.8° |
| C14 | C15 | C18 | H24 | 121.8° | 122.5° |
| C14 | C15 | C18 | C17 | 150.3° | 93.9° |
| C15 | C14 | C13 | H21 | 120.5° | 120.0° |
| C15 | C14 | C13 | H22 | 120.4° | 120.0° |
| C15 | C14 | C13 | N2 | 66.9° | 66.8° |
| C15 | C14 | C13 | C19 | 169.5° | 173.2° |
| C15 | C14 | C13 | H20 | 51.7° | 53.1° |
| C15 | C14 | H21 | H22 | 118.6° | 120.1° |
| C14 | C15 | C18 | H27 | 31.3° | 24.5° |
| C14 | C15 | C18 | H28 | 90.6° | 148.2° |
| C15 | C18 | C17 | H27 | 119.0° | 118.2° |
| C15 | C18 | C17 | H28 | 119.0° | 118.0° |
| C18 | C15 | C14 | C13 | 56.6° | 175.0° |
| C18 | C15 | C14 | H21 | 63.9° | 65.0° |
| C18 | C15 | C14 | H22 | 177.0° | 55.0° |
| C15 | C18 | C17 | H25 | 90.5° | 144.4° |
| C15 | C18 | C17 | H26 | 147.4° | 93.6° |
| C15 | C18 | H27 | H28 | 122.8° | 123.8° |
| C18 | C17 | N3 | H11 | 159.2° | 163.0° |
| C17 | C18 | C15 | H24 | 87.9° | 143.6° |
| C18 | C17 | H25 | H26 | 123.1° | 121.9° |
| C17 | C18 | H27 | H28 | 122.8° | 123.7° |
| C21 | C26 | C25 | H41 | 131.5° | 128.9° |
| C26 | C21 | C22 | H33 | 115.2° | 118.9° |
| C26 | C21 | C22 | C23 | 3.5° | 0.0° |
| C21 | C26 | C25 | C24 | 66.9° | 70.3° |
| C26 | C21 | C20 | H31 | 167.0° | 61.7° |
| C26 | C21 | C20 | H32 | 74.0° | 58.3° |
| C26 | C21 | C22 | H34 | 122.7° | 118.8° |
| C26 | C21 | C22 | H35 | 115.8° | 118.8° |
| C21 | C26 | C25 | H39 | 174.1° | 48.6° |
| C21 | C26 | C27 | H42 | 63.5° | 170.3° |
| C21 | C26 | C27 | H43 | 171.6° | 63.2° |
| C21 | C26 | C25 | H40 | 52.1° | 170.9° |
| C25 | C26 | C21 | C22 | 72.4° | 70.2° |
| C26 | C25 | C24 | C23 | 4.2° | 0.0° |
| C26 | C25 | C24 | H39 | 119.0° | 118.8° |
| C26 | C25 | C24 | H40 | 119.0° | 118.9° |
| C25 | C26 | C21 | H33 | 42.8° | 48.6° |
| C26 | C25 | C24 | H37 | 114.9° | 118.7° |
| C26 | C25 | H39 | H40 | 122.9° | 122.4° |
| C25 | C26 | C27 | H42 | 175.1° | 63.2° |
| C25 | C26 | C27 | H43 | 60.0° | 170.3° |
| C26 | C25 | C24 | H38 | 123.2° | 118.9° |
| C14 | C13 | N2 | C19 | 124.5° | 120.0° |
| C14 | C13 | N2 | H20 | 118.1° | 119.9° |
| C14 | C13 | N2 | C12 | 113.3° | 156.0° |
| C14 | C13 | C19 | H20 | 117.7° | 120.0° |
| C14 | C13 | C19 | O4 | 173.0° | 53.3° |
| C14 | C13 | N2 | H2 | 66.7° | 24.1° |
| C13 | C14 | H21 | H22 | 118.6° | 119.9° |
| C13 | C14 | C15 | H24 | 65.2° | 52.5° |
| C14 | C13 | C19 | S1 | 65.4° | 66.7° |
| C14 | C13 | C19 | H30 | 57.4° | 173.3° |
| C21 | C22 | C23 | H34 | 119.3° | 118.8° |
| C21 | C22 | C23 | H35 | 119.3° | 118.8° |
| C21 | C22 | C23 | C24 | 68.2° | 70.3° |
| C22 | C21 | C20 | H31 | 76.8° | 53.6° |
| C22 | C21 | C20 | H32 | 42.2° | 173.5° |
| C21 | C22 | H34 | H35 | 122.2° | 122.4° |
| C21 | C22 | C23 | H36 | 162.2° | 160.8° |
| C22 | C21 | C26 | H41 | 156.1° | 160.9° |
| C11 | C9 | C8 | C7 | 58.2° | 174.3° |
| C11 | C9 | C8 | C10 | 123.0° | 120.0° |
| C11 | C9 | C8 | H23 | 118.5° | 120.0° |
| C11 | C9 | C10 | H23 | 118.9° | 120.0° |
| C11 | C9 | C8 | H12 | 179.0° | 65.7° |
| C11 | C9 | C8 | H13 | 62.6° | 54.3° |
| C11 | C9 | C10 | H14 | 180.0° | 64.3° |
| C11 | C9 | C10 | H15 | 60.0° | 175.7° |
| C11 | C9 | C10 | H16 | 60.0° | 55.7° |
| C9 | C11 | H17 | H18 | 120.0° | 120.0° |
| C9 | C11 | H17 | H19 | 120.0° | 119.9° |
| C9 | C11 | H18 | H19 | 120.0° | 120.0° |
| C22 | C23 | C24 | H36 | 130.0° | 128.9° |
| C22 | C23 | C24 | C25 | 73.5° | 70.3° |
| C23 | C22 | C21 | H33 | 111.8° | 118.9° |
| C23 | C22 | H34 | H35 | 122.1° | 122.4° |
| C22 | C23 | C24 | H37 | 45.6° | 48.5° |
| C22 | C23 | C27 | H42 | 60.9° | 170.3° |
| C22 | C23 | C27 | H43 | 174.2° | 63.1° |
| C22 | C23 | C24 | H38 | 167.5° | 170.7° |
| N1 | C7 | C12 | C8 | 123.1° | 120.0° |
| N1 | C7 | C12 | H10 | 118.5° | 120.0° |
| N1 | C7 | C8 | H10 | 121.0° | 120.0° |
| N1 | C7 | C12 | N2 | 135.8° | 167.3° |
| N1 | C7 | C12 | O5 | 41.5° | 12.6° |
| N1 | C7 | C8 | C9 | 63.6° | 178.1° |
| N1 | C7 | C8 | H12 | 57.2° | 58.0° |
| N1 | C7 | C8 | H13 | 175.6° | 61.9° |
| C23 | C24 | C25 | H37 | 119.1° | 118.7° |
| C23 | C24 | C25 | H38 | 119.0° | 118.9° |
| C24 | C23 | C22 | H34 | 51.1° | 48.5° |
| C24 | C23 | C22 | H35 | 172.6° | 171.0° |
| C23 | C24 | H37 | H38 | 122.7° | 122.3° |
| C23 | C24 | C25 | H39 | 114.8° | 118.8° |
| C24 | C23 | C27 | H42 | 173.1° | 63.2° |
| C24 | C23 | C27 | H43 | 62.1° | 170.3° |
| C23 | C24 | C25 | H40 | 123.2° | 118.9° |
| C12 | C7 | C8 | H10 | 118.4° | 120.0° |
| C7 | C12 | N2 | C13 | 179.8° | 177.2° |
| C7 | C12 | N2 | O5 | 177.2° | 179.9° |
| C12 | C7 | C8 | C9 | 175.8° | 61.9° |
| C12 | C7 | N1 | H1 | 126.5° | 21.5° |
| C7 | C12 | N2 | H2 | 0.2° | 2.8° |
| C12 | C7 | C8 | H12 | 63.3° | 178.1° |
| C12 | C7 | C8 | H13 | 55.0° | 58.1° |
| C8 | C7 | C12 | N2 | 101.1° | 72.6° |
| C8 | C7 | C12 | O5 | 81.6° | 107.5° |
| C7 | C8 | C9 | H12 | 120.8° | 120.0° |
| C7 | C8 | C9 | H13 | 120.8° | 120.0° |
| C7 | C8 | C9 | C10 | 178.8° | 65.8° |
| C8 | C7 | N1 | H1 | 4.7° | 98.5° |
| C7 | C8 | H12 | H13 | 117.5° | 119.9° |
| C7 | C8 | C9 | H23 | 60.3° | 54.2° |
| C13 | N2 | C12 | H2 | 180.0° | 179.9° |
| N2 | C13 | C19 | H20 | 117.9° | 120.0° |
| C13 | N2 | C12 | O5 | 2.6° | 2.9° |
| N2 | C13 | C19 | O4 | 62.5° | 66.7° |
| N2 | C13 | C14 | H21 | 172.7° | 53.2° |
| N2 | C13 | C14 | H22 | 53.5° | 173.2° |
| N2 | C13 | C19 | S1 | 59.0° | 173.3° |
| N2 | C13 | C19 | H30 | 178.2° | 53.3° |
| C12 | N2 | C13 | C19 | 122.3° | 84.0° |
| N2 | C12 | C7 | H10 | 17.3° | 47.4° |
| C12 | N2 | C13 | H20 | 4.9° | 36.1° |
| C13 | C19 | O4 | S1 | 121.6° | 120.0° |
| C13 | C19 | O4 | H30 | 114.9° | 120.0° |
| C19 | C13 | N2 | H2 | 57.7° | 95.9° |
| C19 | C13 | C14 | H21 | 49.1° | 66.8° |
| C19 | C13 | C14 | H22 | 70.1° | 53.1° |
| C13 | C19 | S1 | H30 | 118.6° | 120.0° |
| C13 | C19 | O4 | H44 | 180.0° | 60.0° |
| C13 | C19 | S1 | O9 | 75.6° | 58.2° |
| C13 | C19 | S1 | O7 | 75.6° | 165.0° |
| C13 | C19 | S1 | O8 | 75.6° | 53.4° |
| O5 | C12 | N2 | H2 | 177.4° | 177.2° |
| O5 | C12 | C7 | H10 | 160.0° | 132.6° |
| C8 | C9 | C10 | H23 | 118.5° | 120.0° |
| C9 | C8 | C7 | H10 | 57.4° | 58.1° |
| C9 | C8 | H12 | H13 | 117.5° | 120.1° |
| C8 | C9 | C10 | H14 | 57.4° | 175.7° |
| C8 | C9 | C10 | H15 | 62.7° | 55.7° |
| C8 | C9 | C10 | H16 | 177.4° | 64.3° |
| C8 | C9 | C11 | H17 | 180.0° | 60.0° |
| C8 | C9 | C11 | H18 | 60.0° | 180.0° |
| C8 | C9 | C11 | H19 | 60.0° | 59.9° |
| C10 | C9 | C8 | H12 | 58.0° | 54.2° |
| C10 | C9 | C8 | H13 | 60.4° | 174.2° |
| C9 | C10 | H14 | H15 | 120.0° | 120.1° |
| C9 | C10 | H14 | H16 | 120.0° | 120.0° |
| C9 | C10 | H15 | H16 | 120.0° | 120.0° |
| C10 | C9 | C11 | H17 | 57.4° | 180.0° |
| C10 | C9 | C11 | H18 | 62.6° | 60.0° |
| C10 | C9 | C11 | H19 | 177.4° | 60.1° |
| C25 | C24 | C23 | H36 | 156.5° | 160.8° |
| C25 | C24 | H37 | H38 | 122.8° | 122.5° |
| C24 | C25 | H39 | H40 | 122.9° | 122.4° |
| C24 | C25 | C26 | H41 | 161.6° | 160.8° |
| O4 | C19 | C13 | H20 | 55.3° | 173.3° |
| O4 | C19 | S1 | H30 | 120.1° | 120.0° |
| O4 | C19 | S1 | O9 | 163.1° | 61.8° |
| O4 | C19 | S1 | O7 | 163.1° | 75.0° |
| O4 | C19 | S1 | O8 | 163.1° | 173.4° |
| H1 | N1 | C7 | H10 | 115.7° | 141.5° |
| H2 | N2 | C13 | H20 | 175.1° | 144.0° |
| H3 | C2 | C3 | H5 | 31.0° | 24.2° |
| H3 | C2 | C3 | H6 | 90.8° | 148.0° |
| H4 | C2 | C3 | H5 | 153.0° | 98.4° |
| H4 | C2 | C3 | H6 | 31.2° | 25.4° |
| H5 | C3 | C4 | H7 | 27.3° | 24.5° |
| H6 | C3 | C4 | H7 | 94.5° | 148.3° |
| H7 | C4 | C5 | H8 | 75.3° | 64.5° |
| H7 | C4 | C5 | H9 | 164.4° | 55.5° |
| H10 | C7 | C8 | H12 | 178.2° | 62.0° |
| H10 | C7 | C8 | H13 | 63.4° | 178.1° |
| H11 | N3 | C17 | H25 | 81.8° | 44.0° |
| H11 | N3 | C17 | H26 | 40.3° | 78.0° |
| H12 | C8 | C9 | H23 | 60.5° | 174.2° |
| H13 | C8 | C9 | H23 | 178.9° | 65.7° |
| H14 | C10 | H15 | H16 | 119.9° | 119.9° |
| H14 | C10 | C9 | H23 | 61.1° | 55.7° |
| H15 | C10 | C9 | H23 | 178.9° | 64.3° |
| H16 | C10 | C9 | H23 | 58.9° | 175.7° |
| H17 | C11 | H18 | H19 | 120.0° | 120.0° |
| H17 | C11 | C9 | H23 | 61.5° | 60.0° |
| H18 | C11 | C9 | H23 | 178.5° | 60.0° |
| H19 | C11 | C9 | H23 | 58.5° | 179.9° |
| H20 | C13 | C14 | H21 | 68.7° | 173.2° |
| H20 | C13 | C14 | H22 | 172.2° | 66.9° |
| H20 | C13 | C19 | S1 | 176.9° | 53.3° |
| H20 | C13 | C19 | H30 | 60.3° | 66.7° |
| H21 | C14 | C15 | H24 | 174.3° | 172.5° |
| H22 | C14 | C15 | H24 | 55.2° | 67.5° |
| H24 | C15 | C18 | H27 | 153.1° | 98.1° |
| H24 | C15 | C18 | H28 | 31.2° | 25.7° |
| H25 | C17 | C18 | H27 | 150.5° | 97.4° |
| H25 | C17 | C18 | H28 | 28.5° | 26.4° |
| H26 | C17 | C18 | H27 | 28.3° | 24.6° |
| H26 | C17 | C18 | H28 | 93.6° | 148.4° |
| S1 | C19 | O4 | H44 | 58.4° | 180.0° |
| C19 | S1 | O9 | O7 | 90.0° | 131.6° |
| C19 | S1 | O9 | O8 | 90.0° | 111.7° |
| C19 | S1 | O7 | O8 | 90.0° | 111.7° |
| C19 | S1 | O8 | H29 | 90.0° | 180.0° |
| H30 | C19 | O4 | H44 | 65.1° | 60.0° |
| H30 | C19 | S1 | O9 | 43.0° | 178.2° |
| H30 | C19 | S1 | O7 | 43.0° | 44.9° |
| H30 | C19 | S1 | O8 | 43.0° | 66.6° |
| H31 | C20 | C21 | H33 | 43.5° | 175.9° |
| H32 | C20 | C21 | H33 | 162.5° | 64.1° |
| H33 | C21 | C22 | H34 | 7.5° | 0.1° |
| H33 | C21 | C22 | H35 | 129.0° | 122.3° |
| H33 | C21 | C26 | H41 | 88.7° | 80.3° |
| H34 | C22 | C23 | H36 | 78.5° | 80.4° |
| H35 | C22 | C23 | H36 | 42.9° | 42.0° |
| H36 | C23 | C24 | H37 | 84.4° | 80.4° |
| H36 | C23 | C27 | H42 | 63.2° | 63.3° |
| H36 | C23 | C27 | H43 | 61.7° | 63.2° |
| H36 | C23 | C24 | H38 | 37.5° | 41.9° |
| H37 | C24 | C25 | H39 | 126.1° | 0.1° |
| H37 | C24 | C25 | H40 | 4.1° | 122.4° |
| H39 | C25 | C26 | H41 | 42.6° | 80.3° |
| H39 | C25 | C24 | H38 | 4.2° | 122.3° |
| H41 | C26 | C27 | H42 | 61.3° | 63.2° |
| H41 | C26 | C27 | H43 | 63.6° | 63.3° |
| H41 | C26 | C25 | H40 | 79.4° | 41.9° |
| O9 | S1 | O7 | O8 | 90.0° | 116.7° |
| O9 | S1 | O8 | H29 | 90.0° | 63.9° |
| O7 | S1 | O8 | H29 | 90.0° | 64.0° |
| H38 | C24 | C25 | H40 | 117.8° | 0.0° |
