A1AGK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C12 | doub | 1.21Å | 1.23Å | |
| C13 | C12 | sing | 1.51Å | 1.50Å | |
| C13 | C14 | sing | 1.55Å | 1.53Å | |
| C12 | N1 | sing | 1.34Å | 1.33Å | |
| O4 | C24 | doub | 1.21Å | 1.24Å | |
| N1 | C4 | sing | 1.47Å | 1.45Å | |
| N1 | C3 | sing | 1.47Å | 1.47Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C24 | N4 | sing | 1.34Å | 1.33Å | |
| C24 | C23 | sing | 1.51Å | 1.52Å | |
| C14 | C3 | sing | 1.54Å | 1.53Å | |
| N4 | C25 | sing | 1.47Å | 1.46Å | |
| C2 | C3 | sing | 1.53Å | 1.52Å | |
| C2 | O2 | sing | 1.45Å | 1.45Å | |
| O1 | C1 | doub | 1.22Å | 1.21Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C7 | C6 | sing | 1.53Å | 1.52Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| O2 | C1 | sing | 1.35Å | 1.35Å | |
| C23 | C22 | sing | 1.53Å | 1.53Å | |
| C23 | C26 | sing | 1.55Å | 1.52Å | |
| C1 | N2 | sing | 1.35Å | 1.34Å | |
| C25 | C26 | sing | 1.54Å | 1.52Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C18 | C17 | sing | 1.53Å | 1.52Å | |
| C22 | C21 | sing | 1.53Å | 1.53Å | |
| C6 | C11 | sing | 1.53Å | 1.52Å | |
| N2 | C15 | sing | 1.47Å | 1.45Å | |
| C15 | C20 | sing | 1.51Å | 1.53Å | |
| C15 | C16 | sing | 1.53Å | 1.53Å | |
| N3 | C21 | sing | 1.46Å | 1.46Å | |
| N3 | C20 | sing | 1.35Å | 1.33Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C17 | C16 | sing | 1.53Å | 1.53Å | |
| C17 | C19 | sing | 1.53Å | 1.53Å | |
| C21 | C27 | sing | 1.53Å | 1.52Å | |
| C20 | O6 | doub | 1.21Å | 1.23Å | |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| C27 | O5 | sing | 1.43Å | 1.42Å | |
| C18 | H1 | sing | 1.09Å | 1.10Å | |
| C18 | H2 | sing | 1.09Å | 1.10Å | |
| C18 | H3 | sing | 1.09Å | 1.10Å | |
| C27 | S1 | sing | 1.81Å | 1.07Å | |
| C27 | H5 | sing | 1.09Å | 1.10Å | |
| C26 | H6 | sing | 1.09Å | 1.10Å | |
| C26 | H7 | sing | 1.09Å | 1.10Å | |
| C23 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C7 | H17 | sing | 1.09Å | 1.10Å | |
| C7 | H18 | sing | 1.09Å | 1.10Å | |
| C2 | H19 | sing | 1.09Å | 1.10Å | |
| C2 | H20 | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C3 | H22 | sing | 1.09Å | 1.10Å | |
| C4 | H23 | sing | 1.09Å | 1.10Å | |
| C4 | H24 | sing | 1.09Å | 1.10Å | |
| C5 | H25 | sing | 1.09Å | 1.10Å | |
| C5 | H26 | sing | 1.09Å | 1.10Å | |
| C6 | H27 | sing | 1.09Å | 1.10Å | |
| C9 | H28 | sing | 1.09Å | 1.10Å | |
| C9 | H29 | sing | 1.09Å | 1.10Å | |
| C8 | H30 | sing | 1.09Å | 1.10Å | |
| C8 | H31 | sing | 1.09Å | 1.10Å | |
| C15 | H32 | sing | 1.09Å | 1.10Å | |
| C17 | H33 | sing | 1.09Å | 1.10Å | |
| C19 | H34 | sing | 1.09Å | 1.10Å | |
| C19 | H35 | sing | 1.09Å | 1.10Å | |
| C19 | H36 | sing | 1.09Å | 1.10Å | |
| C22 | H37 | sing | 1.09Å | 1.10Å | |
| C22 | H38 | sing | 1.09Å | 1.10Å | |
| C16 | H39 | sing | 1.09Å | 1.10Å | |
| C16 | H40 | sing | 1.09Å | 1.10Å | |
| C25 | H41 | sing | 1.09Å | 1.10Å | |
| C25 | H42 | sing | 1.09Å | 1.10Å | |
| N2 | H43 | sing | 0.97Å | 1.00Å | |
| N3 | H44 | sing | 0.97Å | 1.00Å | |
| N4 | H45 | sing | 0.97Å | 1.00Å | |
| O5 | H46 | sing | 0.97Å | 0.95Å | |
| S1 | O8 | sing | 1.52Å | 34.18Å | |
| S1 | O7 | doub | 1.42Å | 34.18Å | |
| S1 | O9 | doub | 1.42Å | 34.18Å | |
| O8 | H4 | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C12 | C13 | 126.6° | 125.0° |
| O3 | C12 | N1 | 125.3° | 124.9° |
| C12 | C13 | C14 | 104.2° | 104.2° |
| C13 | C12 | N1 | 108.0° | 110.1° |
| C12 | C13 | H13 | 110.8° | 110.5° |
| C12 | C13 | H14 | 110.8° | 110.5° |
| C13 | C14 | C3 | 104.4° | 101.8° |
| C14 | C13 | H13 | 110.8° | 110.5° |
| C14 | C13 | H14 | 110.8° | 110.5° |
| C13 | C14 | H15 | 110.7° | 111.0° |
| C13 | C14 | H16 | 110.7° | 111.0° |
| C12 | N1 | C4 | 123.0° | 124.4° |
| C12 | N1 | C3 | 114.8° | 111.3° |
| O4 | C24 | N4 | 125.7° | 124.9° |
| O4 | C24 | C23 | 125.3° | 124.9° |
| C4 | N1 | C3 | 122.2° | 124.3° |
| N1 | C4 | C5 | 112.5° | 109.4° |
| N1 | C4 | H23 | 108.7° | 109.5° |
| N1 | C4 | H24 | 108.7° | 109.5° |
| N1 | C3 | C14 | 103.0° | 105.4° |
| N1 | C3 | C2 | 112.0° | 110.2° |
| N1 | C3 | H22 | 110.1° | 110.3° |
| C4 | C5 | C6 | 115.4° | 109.4° |
| C5 | C4 | H23 | 108.7° | 109.5° |
| C5 | C4 | H24 | 108.7° | 109.5° |
| C4 | C5 | H25 | 108.0° | 109.5° |
| C4 | C5 | H26 | 108.0° | 109.5° |
| N4 | C24 | C23 | 109.0° | 110.1° |
| C24 | N4 | C25 | 113.7° | 111.3° |
| C24 | N4 | H45 | 123.2° | 124.4° |
| C24 | C23 | C22 | 112.8° | 110.5° |
| C24 | C23 | C26 | 103.5° | 104.2° |
| C24 | C23 | H8 | 108.4° | 110.6° |
| C14 | C3 | C2 | 113.1° | 110.3° |
| C3 | C14 | H15 | 110.7° | 111.0° |
| C3 | C14 | H16 | 110.7° | 111.0° |
| C14 | C3 | H22 | 109.2° | 110.3° |
| N4 | C25 | C26 | 103.1° | 105.5° |
| N4 | C25 | H41 | 111.1° | 110.2° |
| N4 | C25 | H42 | 111.0° | 110.4° |
| C25 | N4 | H45 | 123.2° | 124.3° |
| C3 | C2 | O2 | 109.0° | 109.5° |
| C3 | C2 | H19 | 109.6° | 109.5° |
| C3 | C2 | H20 | 109.6° | 109.5° |
| C2 | C3 | H22 | 109.3° | 110.3° |
| C2 | O2 | C1 | 115.7° | 117.0° |
| O2 | C2 | H19 | 109.6° | 109.5° |
| O2 | C2 | H20 | 109.6° | 109.5° |
| O1 | C1 | O2 | 124.3° | 120.0° |
| O1 | C1 | N2 | 124.3° | 120.0° |
| C8 | C7 | C6 | 111.8° | 109.5° |
| C7 | C8 | C9 | 110.9° | 109.4° |
| C8 | C7 | H17 | 108.9° | 109.5° |
| C8 | C7 | H18 | 108.9° | 109.4° |
| C7 | C8 | H30 | 109.1° | 109.5° |
| C7 | C8 | H31 | 109.1° | 109.5° |
| C7 | C6 | C5 | 112.2° | 109.4° |
| C7 | C6 | C11 | 109.8° | 109.5° |
| C6 | C7 | H17 | 108.9° | 109.5° |
| C6 | C7 | H18 | 108.9° | 109.5° |
| C7 | C6 | H27 | 107.6° | 109.5° |
| C8 | C9 | C10 | 110.9° | 109.5° |
| C8 | C9 | H28 | 109.1° | 109.5° |
| C8 | C9 | H29 | 109.1° | 109.5° |
| C9 | C8 | H30 | 109.1° | 109.5° |
| C9 | C8 | H31 | 109.1° | 109.5° |
| O2 | C1 | N2 | 111.3° | 120.0° |
| C22 | C23 | C26 | 115.3° | 110.5° |
| C23 | C22 | C21 | 113.7° | 109.4° |
| C22 | C23 | H8 | 108.2° | 110.4° |
| C23 | C22 | H37 | 108.4° | 109.5° |
| C23 | C22 | H38 | 108.4° | 109.5° |
| C23 | C26 | C25 | 104.4° | 101.8° |
| C23 | C26 | H6 | 110.7° | 111.0° |
| C23 | C26 | H7 | 110.7° | 111.0° |
| C26 | C23 | H8 | 108.3° | 110.5° |
| C1 | N2 | C15 | 120.3° | 120.0° |
| C1 | N2 | H43 | 119.8° | 120.0° |
| C25 | C26 | H6 | 110.7° | 111.0° |
| C25 | C26 | H7 | 110.7° | 111.0° |
| C26 | C25 | H41 | 111.0° | 110.3° |
| C26 | C25 | H42 | 111.0° | 110.2° |
| C5 | C6 | C11 | 111.8° | 109.5° |
| C6 | C5 | H25 | 108.0° | 109.4° |
| C6 | C5 | H26 | 108.0° | 109.5° |
| C5 | C6 | H27 | 107.6° | 109.4° |
| C18 | C17 | C16 | 111.2° | 109.5° |
| C18 | C17 | C19 | 110.8° | 109.5° |
| C17 | C18 | H1 | 109.5° | 109.5° |
| C17 | C18 | H2 | 109.5° | 109.5° |
| C17 | C18 | H3 | 109.5° | 109.5° |
| C18 | C17 | H33 | 108.2° | 109.5° |
| C22 | C21 | N3 | 110.4° | 109.5° |
| C22 | C21 | C27 | 112.7° | 109.4° |
| C22 | C21 | H21 | 107.6° | 109.5° |
| C21 | C22 | H37 | 108.4° | 109.5° |
| C21 | C22 | H38 | 108.4° | 109.4° |
| C6 | C11 | C10 | 112.2° | 109.5° |
| C6 | C11 | H9 | 108.8° | 109.5° |
| C6 | C11 | H10 | 108.8° | 109.4° |
| C11 | C6 | H27 | 107.6° | 109.5° |
| N2 | C15 | C20 | 111.6° | 109.4° |
| N2 | C15 | C16 | 110.7° | 109.5° |
| N2 | C15 | H32 | 108.9° | 109.5° |
| C15 | N2 | H43 | 119.9° | 120.1° |
| C20 | C15 | C16 | 109.6° | 109.4° |
| C15 | C20 | N3 | 116.5° | 120.1° |
| C15 | C20 | O6 | 120.6° | 120.0° |
| C20 | C15 | H32 | 107.9° | 109.5° |
| C15 | C16 | C17 | 115.5° | 109.5° |
| C16 | C15 | H32 | 108.0° | 109.5° |
| C15 | C16 | H39 | 108.0° | 109.4° |
| C15 | C16 | H40 | 107.9° | 109.4° |
| C21 | N3 | C20 | 123.2° | 120.0° |
| N3 | C21 | C27 | 109.7° | 109.5° |
| N3 | C21 | H21 | 108.5° | 109.5° |
| C21 | N3 | H44 | 118.4° | 120.0° |
| N3 | C20 | O6 | 122.9° | 120.0° |
| C20 | N3 | H44 | 118.4° | 119.9° |
| C9 | C10 | C11 | 111.3° | 109.4° |
| C9 | C10 | H11 | 109.0° | 109.5° |
| C9 | C10 | H12 | 109.0° | 109.5° |
| C10 | C9 | H28 | 109.1° | 109.4° |
| C10 | C9 | H29 | 109.1° | 109.4° |
| C16 | C17 | C19 | 110.4° | 109.5° |
| C16 | C17 | H33 | 108.0° | 109.5° |
| C17 | C16 | H39 | 107.9° | 109.5° |
| C17 | C16 | H40 | 107.9° | 109.5° |
| C19 | C17 | H33 | 108.1° | 109.5° |
| C17 | C19 | H34 | 109.5° | 109.5° |
| C17 | C19 | H35 | 109.5° | 109.5° |
| C17 | C19 | H36 | 109.4° | 109.5° |
| C21 | C27 | O5 | 111.4° | 109.5° |
| C21 | C27 | S1 | 109.9° | 109.5° |
| C21 | C27 | H5 | 105.8° | 109.5° |
| C27 | C21 | H21 | 107.8° | 109.5° |
| C10 | C11 | H9 | 108.8° | 109.5° |
| C10 | C11 | H10 | 108.8° | 109.5° |
| C11 | C10 | H11 | 109.0° | 109.4° |
| C11 | C10 | H12 | 109.0° | 109.5° |
| O5 | C27 | S1 | 109.9° | 109.4° |
| O5 | C27 | H5 | 107.0° | 109.5° |
| C27 | O5 | H46 | 109.5° | 114.0° |
| H1 | C18 | H2 | 109.5° | 109.4° |
| H1 | C18 | H3 | 109.5° | 109.4° |
| H2 | C18 | H3 | 109.5° | 109.5° |
| S1 | C27 | H5 | 112.7° | 109.5° |
| C27 | S1 | O8 | 138.9° | 104.5° |
| C27 | S1 | O7 | 138.9° | 110.5° |
| C27 | S1 | O9 | 138.9° | 110.5° |
| H6 | C26 | H7 | 109.5° | 110.9° |
| H9 | C11 | H10 | 109.5° | 109.4° |
| H11 | C10 | H12 | 109.5° | 109.4° |
| H13 | C13 | H14 | 109.5° | 110.6° |
| H15 | C14 | H16 | 109.5° | 110.8° |
| H17 | C7 | H18 | 109.4° | 109.5° |
| H19 | C2 | H20 | 109.5° | 109.4° |
| H23 | C4 | H24 | 109.5° | 109.5° |
| H25 | C5 | H26 | 109.5° | 109.5° |
| H28 | C9 | H29 | 109.5° | 109.5° |
| H30 | C8 | H31 | 109.4° | 109.5° |
| H34 | C19 | H35 | 109.4° | 109.5° |
| H34 | C19 | H36 | 109.5° | 109.5° |
| H35 | C19 | H36 | 109.5° | 109.5° |
| H37 | C22 | H38 | 109.5° | 109.5° |
| H39 | C16 | H40 | 109.5° | 109.5° |
| H41 | C25 | H42 | 109.5° | 110.2° |
| O8 | S1 | O7 | NaN° | 104.3° |
| O8 | S1 | O9 | NaN° | 104.3° |
| S1 | O8 | H4 | 90.0° | 114.0° |
| O7 | S1 | O9 | NaN° | 121.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C12 | C13 | N1 | 176.2° | 179.7° |
| O3 | C12 | C13 | C14 | 163.1° | 164.0° |
| O3 | C12 | N1 | C4 | 4.9° | 0.8° |
| O3 | C12 | N1 | C3 | 174.1° | 179.3° |
| O3 | C12 | C13 | H13 | 43.9° | 77.3° |
| O3 | C12 | C13 | H14 | 77.8° | 45.4° |
| C12 | C13 | C14 | H13 | 119.2° | 118.7° |
| C12 | C13 | C14 | H14 | 119.2° | 118.7° |
| C13 | C12 | N1 | C4 | 171.4° | 179.5° |
| C13 | C12 | N1 | C3 | 9.7° | 0.4° |
| C12 | C13 | C14 | C3 | 23.4° | 24.8° |
| C12 | C13 | H13 | H14 | 122.4° | 122.6° |
| C12 | C13 | C14 | H15 | 95.9° | 143.0° |
| C12 | C13 | C14 | H16 | 142.6° | 93.4° |
| C14 | C13 | C12 | N1 | 20.8° | 16.3° |
| C13 | C14 | C3 | N1 | 17.9° | 25.4° |
| C13 | C14 | C3 | H15 | 119.2° | 118.1° |
| C13 | C14 | C3 | H16 | 119.2° | 118.2° |
| C13 | C14 | C3 | C2 | 103.2° | 144.4° |
| C14 | C13 | H13 | H14 | 122.4° | 122.6° |
| C13 | C14 | H15 | H16 | 122.3° | 123.8° |
| C13 | C14 | C3 | H22 | 134.8° | 93.6° |
| C12 | N1 | C4 | C3 | 178.9° | 179.9° |
| C12 | N1 | C4 | C5 | 116.7° | 90.1° |
| C12 | N1 | C3 | C14 | 5.5° | 17.0° |
| C12 | N1 | C3 | C2 | 116.3° | 136.0° |
| N1 | C12 | C13 | H13 | 139.9° | 102.4° |
| N1 | C12 | C13 | H14 | 98.4° | 135.0° |
| C12 | N1 | C3 | H22 | 121.9° | 102.0° |
| C12 | N1 | C4 | H23 | 122.8° | 29.9° |
| C12 | N1 | C4 | H24 | 3.7° | 150.0° |
| O4 | C24 | N4 | C23 | 179.2° | 180.0° |
| O4 | C24 | N4 | C25 | 176.4° | 179.6° |
| O4 | C24 | C23 | C22 | 42.4° | 77.6° |
| O4 | C24 | C23 | C26 | 167.7° | 163.8° |
| O4 | C24 | C23 | H8 | 77.4° | 45.1° |
| O4 | C24 | N4 | H45 | 3.6° | 0.5° |
| N1 | C4 | C5 | H23 | 120.4° | 120.0° |
| N1 | C4 | C5 | H24 | 120.5° | 119.9° |
| C4 | N1 | C3 | C14 | 173.4° | 162.9° |
| C4 | N1 | C3 | C2 | 64.8° | 43.9° |
| N1 | C4 | C5 | C6 | 54.5° | 180.0° |
| C4 | N1 | C3 | H22 | 57.0° | 78.0° |
| N1 | C4 | H23 | H24 | 118.6° | 120.0° |
| N1 | C4 | C5 | H25 | 66.3° | 60.1° |
| N1 | C4 | C5 | H26 | 175.4° | 60.0° |
| C3 | N1 | C4 | C5 | 62.1° | 90.0° |
| N1 | C3 | C14 | C2 | 121.0° | 118.9° |
| N1 | C3 | C14 | H22 | 117.0° | 119.1° |
| N1 | C3 | C2 | H22 | 122.3° | 122.0° |
| N1 | C3 | C2 | O2 | 78.5° | 62.5° |
| N1 | C3 | C14 | H15 | 101.4° | 143.6° |
| N1 | C3 | C14 | H16 | 137.0° | 92.8° |
| N1 | C3 | C2 | H19 | 161.5° | 57.6° |
| N1 | C3 | C2 | H20 | 41.4° | 177.5° |
| C3 | N1 | C4 | H23 | 58.3° | 150.0° |
| C3 | N1 | C4 | H24 | 177.4° | 30.0° |
| C4 | C5 | C6 | C7 | 61.8° | 175.0° |
| C4 | C5 | C6 | H25 | 120.9° | 119.9° |
| C4 | C5 | C6 | H26 | 120.9° | 120.0° |
| C4 | C5 | C6 | C11 | 174.3° | 65.0° |
| C5 | C4 | H23 | H24 | 118.6° | 120.1° |
| C4 | C5 | H25 | H26 | 117.3° | 120.1° |
| C4 | C5 | C6 | H27 | 56.4° | 55.0° |
| C24 | N4 | C25 | H45 | 180.0° | 179.9° |
| N4 | C24 | C23 | C22 | 138.4° | 102.4° |
| N4 | C24 | C23 | C26 | 13.1° | 16.3° |
| C24 | N4 | C25 | C26 | 17.4° | 17.0° |
| N4 | C24 | C23 | H8 | 101.7° | 135.0° |
| C24 | N4 | C25 | H41 | 101.6° | 102.0° |
| C24 | N4 | C25 | H42 | 136.4° | 136.0° |
| C23 | C24 | N4 | C25 | 2.8° | 0.4° |
| C24 | C23 | C22 | C26 | 118.7° | 114.8° |
| C24 | C23 | C22 | H8 | 119.9° | 122.7° |
| C24 | C23 | C26 | H8 | 115.0° | 118.8° |
| C24 | C23 | C26 | C25 | 22.8° | 24.8° |
| C24 | C23 | C22 | C21 | 177.7° | 70.3° |
| C24 | C23 | C26 | H6 | 96.4° | 142.9° |
| C24 | C23 | C26 | H7 | 142.0° | 93.3° |
| C24 | C23 | C22 | H37 | 61.7° | 169.8° |
| C24 | C23 | C22 | H38 | 57.1° | 49.7° |
| C23 | C24 | N4 | H45 | 177.2° | 179.6° |
| C14 | C3 | C2 | H22 | 121.9° | 122.0° |
| C14 | C3 | C2 | O2 | 165.6° | 53.5° |
| C3 | C14 | C13 | H13 | 142.5° | 93.8° |
| C3 | C14 | C13 | H14 | 95.8° | 143.5° |
| C3 | C14 | H15 | H16 | 122.4° | 123.8° |
| C14 | C3 | C2 | H19 | 45.7° | 173.6° |
| C14 | C3 | C2 | H20 | 74.5° | 66.5° |
| N4 | C25 | C26 | C23 | 24.2° | 25.4° |
| N4 | C25 | C26 | H41 | 119.0° | 119.0° |
| N4 | C25 | C26 | H42 | 119.0° | 119.1° |
| N4 | C25 | C26 | H6 | 95.0° | 143.5° |
| N4 | C25 | C26 | H7 | 143.4° | 92.8° |
| N4 | C25 | H41 | H42 | 123.0° | 122.1° |
| C3 | C2 | O2 | H19 | 119.9° | 120.1° |
| C3 | C2 | O2 | H20 | 119.9° | 120.0° |
| C3 | C2 | O2 | C1 | 175.5° | 180.0° |
| C2 | C3 | C14 | H15 | 137.6° | 97.5° |
| C2 | C3 | C14 | H16 | 16.0° | 26.2° |
| C3 | C2 | H19 | H20 | 120.2° | 120.0° |
| C2 | O2 | C1 | O1 | 1.6° | 0.0° |
| C2 | O2 | C1 | N2 | 174.8° | 180.0° |
| O2 | C2 | H19 | H20 | 120.2° | 120.0° |
| O2 | C2 | C3 | H22 | 43.7° | 175.5° |
| O1 | C1 | O2 | N2 | 176.4° | 180.0° |
| O1 | C1 | N2 | C15 | 6.9° | 0.0° |
| O1 | C1 | N2 | H43 | 173.0° | 180.0° |
| C8 | C7 | C6 | H17 | 120.4° | 120.0° |
| C8 | C7 | C6 | H18 | 120.4° | 119.9° |
| C7 | C8 | C9 | H30 | 120.2° | 120.0° |
| C7 | C8 | C9 | H31 | 120.2° | 120.0° |
| C8 | C7 | C6 | C5 | 179.5° | 180.0° |
| C8 | C7 | C6 | C11 | 55.5° | 60.0° |
| C7 | C8 | C9 | C10 | 56.0° | 60.0° |
| C8 | C7 | H17 | H18 | 118.9° | 120.0° |
| C8 | C7 | C6 | H27 | 61.4° | 60.0° |
| C7 | C8 | C9 | H28 | 64.2° | 180.0° |
| C7 | C8 | C9 | H29 | 176.2° | 60.0° |
| C7 | C8 | H30 | H31 | 119.3° | 120.0° |
| C6 | C7 | C8 | C9 | 56.8° | 60.0° |
| C7 | C6 | C5 | C11 | 123.9° | 120.0° |
| C7 | C6 | C5 | H27 | 118.2° | 120.0° |
| C7 | C6 | C11 | H27 | 116.8° | 120.0° |
| C7 | C6 | C11 | C10 | 54.8° | 60.0° |
| C7 | C6 | C11 | H9 | 175.2° | 60.0° |
| C7 | C6 | C11 | H10 | 65.7° | 180.0° |
| C6 | C7 | H17 | H18 | 118.9° | 120.0° |
| C7 | C6 | C5 | H25 | 177.4° | 65.0° |
| C7 | C6 | C5 | H26 | 59.1° | 55.0° |
| C6 | C7 | C8 | H30 | 177.0° | 180.0° |
| C6 | C7 | C8 | H31 | 63.4° | 60.0° |
| C8 | C9 | C10 | H28 | 120.2° | 120.0° |
| C8 | C9 | C10 | H29 | 120.2° | 120.0° |
| C8 | C9 | C10 | C11 | 55.2° | 60.0° |
| C8 | C9 | C10 | H11 | 175.5° | 60.0° |
| C8 | C9 | C10 | H12 | 65.0° | 179.9° |
| C9 | C8 | C7 | H17 | 177.1° | 60.0° |
| C9 | C8 | C7 | H18 | 63.6° | 180.0° |
| C8 | C9 | H28 | H29 | 119.3° | 120.1° |
| C9 | C8 | H30 | H31 | 119.4° | 120.0° |
| O2 | C1 | N2 | C15 | 169.5° | 180.0° |
| C1 | O2 | C2 | H19 | 55.5° | 60.0° |
| C1 | O2 | C2 | H20 | 64.6° | 60.0° |
| O2 | C1 | N2 | H43 | 10.5° | 0.0° |
| C22 | C23 | C26 | H8 | 121.3° | 122.5° |
| C22 | C23 | C26 | C25 | 146.5° | 93.9° |
| C23 | C22 | C21 | H37 | 120.6° | 120.0° |
| C23 | C22 | C21 | H38 | 120.6° | 120.0° |
| C23 | C22 | C21 | N3 | 65.4° | 65.0° |
| C23 | C22 | C21 | C27 | 171.5° | 175.0° |
| C22 | C23 | C26 | H6 | 27.3° | 24.2° |
| C22 | C23 | C26 | H7 | 94.3° | 148.0° |
| C23 | C22 | C21 | H21 | 52.9° | 55.0° |
| C23 | C22 | H37 | H38 | 118.1° | 120.1° |
| C23 | C26 | C25 | H6 | 119.2° | 118.1° |
| C23 | C26 | C25 | H7 | 119.2° | 118.2° |
| C26 | C23 | C22 | C21 | 63.6° | 175.0° |
| C23 | C26 | H6 | H7 | 122.3° | 123.8° |
| C26 | C23 | C22 | H37 | 57.0° | 55.0° |
| C26 | C23 | C22 | H38 | 175.8° | 65.1° |
| C23 | C26 | C25 | H41 | 94.8° | 93.6° |
| C23 | C26 | C25 | H42 | 143.2° | 144.5° |
| C1 | N2 | C15 | H43 | 180.0° | 180.0° |
| C1 | N2 | C15 | C20 | 60.3° | 155.0° |
| C1 | N2 | C15 | C16 | 177.3° | 85.0° |
| C1 | N2 | C15 | H32 | 58.7° | 35.0° |
| C25 | C26 | H6 | H7 | 122.4° | 123.8° |
| C25 | C26 | C23 | H8 | 92.2° | 143.6° |
| C26 | C25 | H41 | H42 | 122.9° | 121.9° |
| C26 | C25 | N4 | H45 | 162.6° | 163.0° |
| C5 | C6 | C11 | H27 | 117.9° | 120.0° |
| C5 | C6 | C11 | C10 | 180.0° | 180.0° |
| C5 | C6 | C11 | H9 | 59.6° | 59.9° |
| C5 | C6 | C11 | H10 | 59.6° | 60.0° |
| C5 | C6 | C7 | H17 | 59.2° | 60.0° |
| C5 | C6 | C7 | H18 | 60.1° | 60.0° |
| C6 | C5 | C4 | H23 | 175.0° | 60.0° |
| C6 | C5 | C4 | H24 | 65.9° | 60.1° |
| C6 | C5 | H25 | H26 | 117.3° | 120.0° |
| C18 | C17 | C16 | C15 | 60.1° | 175.0° |
| C18 | C17 | C16 | C19 | 123.4° | 120.1° |
| C18 | C17 | C16 | H33 | 118.6° | 120.0° |
| C18 | C17 | C19 | H33 | 118.3° | 120.0° |
| C17 | C18 | H1 | H2 | 120.0° | 120.0° |
| C17 | C18 | H1 | H3 | 120.0° | 120.0° |
| C17 | C18 | H2 | H3 | 120.0° | 120.1° |
| C18 | C17 | C19 | H34 | 180.0° | 60.0° |
| C18 | C17 | C19 | H35 | 60.0° | 180.0° |
| C18 | C17 | C19 | H36 | 60.0° | 60.0° |
| C18 | C17 | C16 | H39 | 179.0° | 55.0° |
| C18 | C17 | C16 | H40 | 60.7° | 65.0° |
| C22 | C21 | N3 | C27 | 124.8° | 119.9° |
| C22 | C21 | N3 | H21 | 117.7° | 120.0° |
| C22 | C21 | N3 | C20 | 129.2° | 155.0° |
| C22 | C21 | C27 | H21 | 118.6° | 120.0° |
| C22 | C21 | C27 | O5 | 177.2° | 175.0° |
| C22 | C21 | C27 | S1 | 60.7° | 65.0° |
| C22 | C21 | C27 | H5 | 61.3° | 55.0° |
| C21 | C22 | C23 | H8 | 57.8° | 52.5° |
| C21 | C22 | H37 | H38 | 118.1° | 120.0° |
| C22 | C21 | N3 | H44 | 50.8° | 25.0° |
| C6 | C11 | C10 | C9 | 55.3° | 60.0° |
| C6 | C11 | C10 | H9 | 120.4° | 120.0° |
| C6 | C11 | C10 | H10 | 120.4° | 120.0° |
| C6 | C11 | H9 | H10 | 118.7° | 119.9° |
| C6 | C11 | C10 | H11 | 175.6° | 60.0° |
| C6 | C11 | C10 | H12 | 65.0° | 180.0° |
| C11 | C6 | C7 | H17 | 175.9° | 60.0° |
| C11 | C6 | C7 | H18 | 64.9° | 180.0° |
| C11 | C6 | C5 | H25 | 53.5° | 55.0° |
| C11 | C6 | C5 | H26 | 64.8° | 175.0° |
| N2 | C15 | C20 | C16 | 123.0° | 119.9° |
| N2 | C15 | C20 | H32 | 119.6° | 120.0° |
| N2 | C15 | C16 | H32 | 119.1° | 120.1° |
| N2 | C15 | C20 | N3 | 116.9° | 180.0° |
| N2 | C15 | C16 | C17 | 59.4° | 65.1° |
| N2 | C15 | C20 | O6 | 63.6° | 0.1° |
| N2 | C15 | C16 | H39 | 61.4° | 55.0° |
| N2 | C15 | C16 | H40 | 179.7° | 174.9° |
| C20 | C15 | C16 | H32 | 117.3° | 120.0° |
| C15 | C20 | N3 | C21 | 173.8° | 180.0° |
| C15 | C20 | N3 | O6 | 179.5° | 179.9° |
| C20 | C15 | C16 | C17 | 177.0° | 175.0° |
| C20 | C15 | C16 | H39 | 62.1° | 65.0° |
| C20 | C15 | C16 | H40 | 56.2° | 55.0° |
| C20 | C15 | N2 | H43 | 119.7° | 25.0° |
| C15 | C20 | N3 | H44 | 6.2° | 0.1° |
| C16 | C15 | C20 | N3 | 120.1° | 60.1° |
| C15 | C16 | C17 | H39 | 120.9° | 120.0° |
| C15 | C16 | C17 | H40 | 120.9° | 120.0° |
| C15 | C16 | C17 | C19 | 176.5° | 65.0° |
| C16 | C15 | C20 | O6 | 59.4° | 120.0° |
| C15 | C16 | C17 | H33 | 58.5° | 55.0° |
| C15 | C16 | H39 | H40 | 117.3° | 119.9° |
| C16 | C15 | N2 | H43 | 2.7° | 95.0° |
| C21 | N3 | C20 | H44 | 180.0° | 180.0° |
| N3 | C21 | C27 | H21 | 117.9° | 120.0° |
| C21 | N3 | C20 | O6 | 6.6° | 0.0° |
| N3 | C21 | C27 | O5 | 59.3° | 65.0° |
| N3 | C21 | C27 | S1 | 62.7° | 55.0° |
| N3 | C21 | C27 | H5 | 175.2° | 175.0° |
| N3 | C21 | C22 | H37 | 174.0° | 175.0° |
| N3 | C21 | C22 | H38 | 55.3° | 55.0° |
| C20 | N3 | C21 | C27 | 105.9° | 85.0° |
| C20 | N3 | C21 | H21 | 11.6° | 35.0° |
| N3 | C20 | C15 | H32 | 2.7° | 60.0° |
| C9 | C10 | C11 | H11 | 120.3° | 120.0° |
| C9 | C10 | C11 | H12 | 120.3° | 120.0° |
| C9 | C10 | C11 | H9 | 175.7° | 60.0° |
| C9 | C10 | C11 | H10 | 65.2° | 179.9° |
| C9 | C10 | H11 | H12 | 119.2° | 120.0° |
| C10 | C9 | H28 | H29 | 119.3° | 119.9° |
| C10 | C9 | C8 | H30 | 176.2° | 180.0° |
| C10 | C9 | C8 | H31 | 64.2° | 60.0° |
| C16 | C17 | C19 | H33 | 118.0° | 120.0° |
| C16 | C17 | C18 | H1 | 180.0° | 60.0° |
| C16 | C17 | C18 | H2 | 60.0° | 180.0° |
| C16 | C17 | C18 | H3 | 60.0° | 60.0° |
| C17 | C16 | C15 | H32 | 59.7° | 55.0° |
| C16 | C17 | C19 | H34 | 56.3° | 60.0° |
| C16 | C17 | C19 | H35 | 63.7° | 60.0° |
| C16 | C17 | C19 | H36 | 176.3° | 180.0° |
| C17 | C16 | H39 | H40 | 117.2° | 120.0° |
| C19 | C17 | C18 | H1 | 56.8° | 60.0° |
| C19 | C17 | C18 | H2 | 63.2° | 59.9° |
| C19 | C17 | C18 | H3 | 176.8° | 180.0° |
| C17 | C19 | H34 | H35 | 120.0° | 120.0° |
| C17 | C19 | H34 | H36 | 120.0° | 120.0° |
| C17 | C19 | H35 | H36 | 120.0° | 120.0° |
| C19 | C17 | C16 | H39 | 55.6° | 175.0° |
| C19 | C17 | C16 | H40 | 62.7° | 55.0° |
| C21 | C27 | O5 | S1 | 122.1° | 120.0° |
| C21 | C27 | O5 | H5 | 115.2° | 120.0° |
| C21 | C27 | S1 | H5 | 117.8° | 120.0° |
| C27 | C21 | C22 | H37 | 50.9° | 55.0° |
| C27 | C21 | C22 | H38 | 67.8° | 65.0° |
| C27 | C21 | N3 | H44 | 74.0° | 94.9° |
| C21 | C27 | O5 | H46 | 180.0° | 59.9° |
| C21 | C27 | S1 | O8 | 73.6° | 179.9° |
| C21 | C27 | S1 | O7 | 73.6° | 68.4° |
| C21 | C27 | S1 | O9 | 73.6° | 68.3° |
| O6 | C20 | C15 | H32 | 176.8° | 120.0° |
| O6 | C20 | N3 | H44 | 173.4° | 180.0° |
| C10 | C11 | H9 | H10 | 118.7° | 120.0° |
| C11 | C10 | H11 | H12 | 119.2° | 120.0° |
| C10 | C11 | C6 | H27 | 62.1° | 60.0° |
| C11 | C10 | C9 | H28 | 65.0° | 180.0° |
| C11 | C10 | C9 | H29 | 175.4° | 60.0° |
| O5 | C27 | S1 | H5 | 119.2° | 120.0° |
| O5 | C27 | C21 | H21 | 58.6° | 55.0° |
| O5 | C27 | S1 | O8 | 163.4° | 60.0° |
| O5 | C27 | S1 | O7 | 163.4° | 171.6° |
| O5 | C27 | S1 | O9 | 163.4° | 51.7° |
| H1 | C18 | H2 | H3 | 120.0° | 119.9° |
| H1 | C18 | C17 | H33 | 61.5° | 180.0° |
| H2 | C18 | C17 | H33 | 178.5° | 60.0° |
| H3 | C18 | C17 | H33 | 58.5° | 60.0° |
| S1 | C27 | C21 | H21 | 179.3° | 175.0° |
| S1 | C27 | O5 | H46 | 57.9° | 60.1° |
| C27 | S1 | O8 | O7 | 90.0° | 116.1° |
| C27 | S1 | O8 | O9 | 90.0° | 116.1° |
| C27 | S1 | O7 | O9 | 90.0° | 131.5° |
| C27 | S1 | O8 | H4 | 90.0° | 179.9° |
| H5 | C27 | C21 | H21 | 57.3° | 65.0° |
| H5 | C27 | O5 | H46 | 64.8° | 179.9° |
| H5 | C27 | S1 | O8 | 44.2° | 60.0° |
| H5 | C27 | S1 | O7 | 44.2° | 51.7° |
| H5 | C27 | S1 | O9 | 44.2° | 171.6° |
| H6 | C26 | C23 | H8 | 148.7° | 98.3° |
| H6 | C26 | C25 | H41 | 146.0° | 24.5° |
| H6 | C26 | C25 | H42 | 24.0° | 97.4° |
| H7 | C26 | C23 | H8 | 27.0° | 25.5° |
| H7 | C26 | C25 | H41 | 24.4° | 148.3° |
| H7 | C26 | C25 | H42 | 97.7° | 26.4° |
| H8 | C23 | C22 | H37 | 178.4° | 67.5° |
| H8 | C23 | C22 | H38 | 62.9° | 172.4° |
| H9 | C11 | C10 | H11 | 64.0° | 180.0° |
| H9 | C11 | C10 | H12 | 55.4° | 60.0° |
| H9 | C11 | C6 | H27 | 58.3° | 179.9° |
| H10 | C11 | C10 | H11 | 55.1° | 60.0° |
| H10 | C11 | C10 | H12 | 174.6° | 60.0° |
| H10 | C11 | C6 | H27 | 177.5° | 60.0° |
| H11 | C10 | C9 | H28 | 55.3° | 60.0° |
| H11 | C10 | C9 | H29 | 64.3° | 180.0° |
| H12 | C10 | C9 | H28 | 174.8° | 59.9° |
| H12 | C10 | C9 | H29 | 55.2° | 60.0° |
| H13 | C13 | C14 | H15 | 23.3° | 24.3° |
| H13 | C13 | C14 | H16 | 98.3° | 148.0° |
| H14 | C13 | C14 | H15 | 145.0° | 98.4° |
| H14 | C13 | C14 | H16 | 23.4° | 25.3° |
| H15 | C14 | C3 | H22 | 15.6° | 24.5° |
| H16 | C14 | C3 | H22 | 106.0° | 148.2° |
| H17 | C7 | C6 | H27 | 59.0° | 180.0° |
| H17 | C7 | C8 | H30 | 62.6° | 60.0° |
| H17 | C7 | C8 | H31 | 56.9° | 180.0° |
| H18 | C7 | C6 | H27 | 178.3° | 59.9° |
| H18 | C7 | C8 | H30 | 56.7° | 60.0° |
| H18 | C7 | C8 | H31 | 176.2° | 60.0° |
| H19 | C2 | C3 | H22 | 76.2° | 64.5° |
| H20 | C2 | C3 | H22 | 163.6° | 55.5° |
| H21 | C21 | C22 | H37 | 67.7° | 65.0° |
| H21 | C21 | C22 | H38 | 173.5° | 175.0° |
| H21 | C21 | N3 | H44 | 168.4° | 145.0° |
| H23 | C4 | C5 | H25 | 54.1° | 59.9° |
| H23 | C4 | C5 | H26 | 64.2° | 180.0° |
| H24 | C4 | C5 | H25 | 173.2° | 180.0° |
| H24 | C4 | C5 | H26 | 54.9° | 59.9° |
| H25 | C5 | C6 | H27 | 64.5° | 175.0° |
| H26 | C5 | C6 | H27 | 177.3° | 65.0° |
| H28 | C9 | C8 | H30 | 56.0° | 60.1° |
| H28 | C9 | C8 | H31 | 175.6° | 60.0° |
| H29 | C9 | C8 | H30 | 63.6° | 60.0° |
| H29 | C9 | C8 | H31 | 56.0° | 180.0° |
| H32 | C15 | C16 | H39 | 179.5° | 175.0° |
| H32 | C15 | C16 | H40 | 61.2° | 65.0° |
| H32 | C15 | N2 | H43 | 121.3° | 145.0° |
| H33 | C17 | C19 | H34 | 61.7° | NaN° |
| H33 | C17 | C19 | H35 | 178.3° | 60.0° |
| H33 | C17 | C19 | H36 | 58.3° | 60.0° |
| H33 | C17 | C16 | H39 | 62.4° | 65.0° |
| H33 | C17 | C16 | H40 | 179.3° | 175.0° |
| H34 | C19 | H35 | H36 | 120.0° | 120.0° |
| H41 | C25 | N4 | H45 | 78.5° | 78.0° |
| H42 | C25 | N4 | H45 | 43.6° | 43.9° |
| O8 | S1 | O7 | O9 | 90.0° | 116.7° |
| O7 | S1 | O8 | H4 | 90.0° | 63.8° |
| O9 | S1 | O8 | H4 | 90.0° | 64.0° |
