A1AGL
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 | 1.23Å | |
| N1 | C4 | sing | 1.46Å | 1.45Å | |
| N1 | C3 | sing | 1.47Å | 1.46Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C24 | N4 | sing | 1.34Å | 1.33Å | |
| C24 | C23 | sing | 1.51Å | 1.52Å | |
| C14 | C3 | sing | 1.55Å | 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 | |
| C1 | O2 | sing | 1.35Å | 1.35Å | |
| C1 | N2 | sing | 1.35Å | 1.34Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C23 | C22 | sing | 1.53Å | 1.53Å | |
| C23 | C26 | sing | 1.54Å | 1.52Å | |
| 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 | 1.46Å | 1.45Å | |
| C15 | C20 | sing | 1.51Å | 1.53Å | |
| C15 | C16 | sing | 1.53Å | 1.52Å | |
| N3 | C21 | sing | 1.46Å | 1.46Å | |
| N3 | C20 | sing | 1.35Å | 1.34Å | |
| 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 | 1.43Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C17 | H3 | sing | 1.09Å | 1.10Å | |
| C16 | H4 | sing | 1.09Å | 1.10Å | |
| C16 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| N4 | H9 | sing | 0.97Å | 1.00Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| N3 | H12 | sing | 0.97Å | 1.00Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C7 | H15 | sing | 1.09Å | 1.10Å | |
| C7 | H16 | sing | 1.09Å | 1.10Å | |
| C8 | H17 | sing | 1.09Å | 1.10Å | |
| C8 | H18 | sing | 1.09Å | 1.10Å | |
| C10 | H19 | sing | 1.09Å | 1.10Å | |
| C10 | H20 | sing | 1.09Å | 1.10Å | |
| N2 | H21 | sing | 0.97Å | 1.00Å | |
| C6 | H22 | sing | 1.09Å | 1.10Å | |
| C5 | H23 | sing | 1.09Å | 1.10Å | |
| C5 | H24 | sing | 1.09Å | 1.10Å | |
| C4 | H25 | sing | 1.09Å | 1.10Å | |
| C4 | H26 | sing | 1.09Å | 1.10Å | |
| C3 | H27 | sing | 1.09Å | 1.10Å | |
| C2 | H28 | sing | 1.09Å | 1.10Å | |
| C2 | H29 | sing | 1.09Å | 1.10Å | |
| C18 | H30 | sing | 1.09Å | 1.10Å | |
| C18 | H31 | sing | 1.09Å | 1.10Å | |
| C18 | H32 | sing | 1.09Å | 1.10Å | |
| C19 | H33 | sing | 1.09Å | 1.10Å | |
| C19 | H34 | sing | 1.09Å | 1.10Å | |
| C19 | H35 | sing | 1.09Å | 1.10Å | |
| C21 | H36 | sing | 1.09Å | 1.10Å | |
| C22 | H37 | sing | 1.09Å | 1.10Å | |
| C22 | H38 | sing | 1.09Å | 1.10Å | |
| C23 | H39 | sing | 1.09Å | 1.10Å | |
| C25 | H40 | sing | 1.09Å | 1.10Å | |
| C25 | H41 | sing | 1.09Å | 1.10Å | |
| C26 | H42 | sing | 1.09Å | 1.10Å | |
| C26 | H43 | sing | 1.09Å | 1.10Å | |
| C27 | H44 | sing | 1.09Å | 1.10Å | |
| C27 | S1 | sing | 1.81Å | 1.07Å | |
| O5 | H46 | sing | 0.97Å | 0.95Å | |
| S1 | O7 | doub | 1.42Å | 34.11Å | |
| S1 | O8 | sing | 1.52Å | 34.11Å | |
| S1 | O9 | doub | 1.42Å | 34.11Å | |
| O8 | H45 | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C12 | C13 | 126.5° | 124.9° |
| O3 | C12 | N1 | 125.5° | 125.0° |
| C12 | C13 | C14 | 104.3° | 104.2° |
| C13 | C12 | N1 | 107.9° | 110.1° |
| C12 | C13 | H1 | 110.8° | 110.5° |
| C12 | C13 | H2 | 110.8° | 110.5° |
| C13 | C14 | C3 | 104.2° | 101.7° |
| C14 | C13 | H1 | 110.8° | 110.5° |
| C14 | C13 | H2 | 110.8° | 110.5° |
| C13 | C14 | H10 | 110.8° | 111.0° |
| C13 | C14 | H11 | 110.8° | 110.9° |
| C12 | N1 | C4 | 123.3° | 124.4° |
| C12 | N1 | C3 | 114.6° | 111.3° |
| O4 | C24 | N4 | 125.7° | 125.0° |
| O4 | C24 | C23 | 125.3° | 125.0° |
| C4 | N1 | C3 | 122.1° | 124.4° |
| N1 | C4 | C5 | 112.3° | 109.5° |
| N1 | C4 | H25 | 108.7° | 109.5° |
| N1 | C4 | H26 | 108.7° | 109.5° |
| N1 | C3 | C14 | 103.4° | 105.5° |
| N1 | C3 | C2 | 110.6° | 110.3° |
| N1 | C3 | H27 | 110.4° | 110.2° |
| C4 | C5 | C6 | 114.9° | 109.5° |
| C4 | C5 | H23 | 108.1° | 109.4° |
| C4 | C5 | H24 | 108.1° | 109.5° |
| C5 | C4 | H25 | 108.8° | 109.5° |
| C5 | C4 | H26 | 108.8° | 109.5° |
| N4 | C24 | C23 | 109.0° | 110.1° |
| C24 | N4 | C25 | 113.7° | 111.3° |
| C24 | N4 | H9 | 123.1° | 124.3° |
| C24 | C23 | C22 | 112.4° | 110.1° |
| C24 | C23 | C26 | 103.5° | 104.3° |
| C24 | C23 | H39 | 108.5° | 110.8° |
| C14 | C3 | C2 | 113.2° | 110.2° |
| C3 | C14 | H10 | 110.8° | 111.0° |
| C3 | C14 | H11 | 110.8° | 111.0° |
| C14 | C3 | H27 | 109.5° | 110.2° |
| N4 | C25 | C26 | 103.1° | 105.5° |
| C25 | N4 | H9 | 123.1° | 124.4° |
| N4 | C25 | H40 | 111.1° | 110.2° |
| N4 | C25 | H41 | 111.0° | 110.3° |
| C3 | C2 | O2 | 108.7° | 109.5° |
| C2 | C3 | H27 | 109.6° | 110.3° |
| C3 | C2 | H28 | 109.7° | 109.4° |
| C3 | C2 | H29 | 109.6° | 109.5° |
| C2 | O2 | C1 | 114.7° | 117.0° |
| O2 | C2 | H28 | 109.7° | 109.5° |
| O2 | C2 | H29 | 109.7° | 109.5° |
| O1 | C1 | O2 | 124.0° | 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 | H15 | 108.9° | 109.4° |
| C8 | C7 | H16 | 108.9° | 109.5° |
| C7 | C8 | H17 | 109.1° | 109.5° |
| C7 | C8 | H18 | 109.1° | 109.5° |
| C7 | C6 | C5 | 112.1° | 109.5° |
| C7 | C6 | C11 | 109.9° | 109.4° |
| C6 | C7 | H15 | 108.9° | 109.5° |
| C6 | C7 | H16 | 108.9° | 109.5° |
| C7 | C6 | H22 | 107.6° | 109.5° |
| O2 | C1 | N2 | 111.3° | 120.0° |
| C1 | N2 | C15 | 118.8° | 120.1° |
| C1 | N2 | H21 | 120.6° | 120.0° |
| C8 | C9 | C10 | 110.9° | 109.5° |
| C8 | C9 | H13 | 109.1° | 109.4° |
| C8 | C9 | H14 | 109.1° | 109.4° |
| C9 | C8 | H17 | 109.1° | 109.4° |
| C9 | C8 | H18 | 109.1° | 109.5° |
| C22 | C23 | C26 | 115.5° | 110.5° |
| C23 | C22 | C21 | 114.3° | 109.5° |
| C23 | C22 | H37 | 108.3° | 109.5° |
| C23 | C22 | H38 | 108.2° | 109.5° |
| C22 | C23 | H39 | 108.3° | 110.4° |
| C23 | C26 | C25 | 104.3° | 101.9° |
| C26 | C23 | H39 | 108.4° | 110.5° |
| C23 | C26 | H42 | 110.7° | 111.0° |
| C23 | C26 | H43 | 110.8° | 111.0° |
| C26 | C25 | H40 | 111.0° | 110.2° |
| C26 | C25 | H41 | 111.0° | 110.2° |
| C25 | C26 | H42 | 110.8° | 111.2° |
| C25 | C26 | H43 | 110.7° | 110.7° |
| C5 | C6 | C11 | 111.9° | 109.4° |
| C5 | C6 | H22 | 107.5° | 109.5° |
| C6 | C5 | H23 | 108.1° | 109.5° |
| C6 | C5 | H24 | 108.1° | 109.5° |
| C18 | C17 | C16 | 111.0° | 109.5° |
| C18 | C17 | C19 | 110.7° | 109.5° |
| C18 | C17 | H3 | 108.0° | 109.5° |
| C17 | C18 | H30 | 109.5° | 109.5° |
| C17 | C18 | H31 | 109.5° | 109.5° |
| C17 | C18 | H32 | 109.5° | 109.5° |
| C22 | C21 | N3 | 111.1° | 109.5° |
| C22 | C21 | C27 | 111.3° | 109.5° |
| C22 | C21 | H36 | 107.6° | 109.5° |
| C21 | C22 | H37 | 108.3° | 109.5° |
| C21 | C22 | H38 | 108.3° | 109.5° |
| C6 | C11 | C10 | 112.2° | 109.4° |
| C6 | C11 | H7 | 108.8° | 109.5° |
| C6 | C11 | H8 | 108.8° | 109.5° |
| C11 | C6 | H22 | 107.6° | 109.5° |
| N2 | C15 | C20 | 109.4° | 109.5° |
| N2 | C15 | C16 | 111.4° | 109.5° |
| N2 | C15 | H6 | 109.0° | 109.4° |
| C15 | N2 | H21 | 120.6° | 120.0° |
| C20 | C15 | C16 | 111.0° | 109.5° |
| C15 | C20 | N3 | 116.8° | 120.0° |
| C15 | C20 | O6 | 119.7° | 120.0° |
| C20 | C15 | H6 | 108.0° | 109.5° |
| C15 | C16 | C17 | 114.7° | 109.5° |
| C15 | C16 | H4 | 108.2° | 109.5° |
| C15 | C16 | H5 | 108.2° | 109.5° |
| C16 | C15 | H6 | 108.0° | 109.5° |
| C21 | N3 | C20 | 123.3° | 120.0° |
| N3 | C21 | C27 | 110.2° | 109.5° |
| C21 | N3 | H12 | 118.3° | 120.0° |
| N3 | C21 | H36 | 108.6° | 109.5° |
| N3 | C20 | O6 | 123.4° | 120.0° |
| C20 | N3 | H12 | 118.3° | 120.0° |
| C9 | C10 | C11 | 111.2° | 109.5° |
| C10 | C9 | H13 | 109.1° | 109.5° |
| C10 | C9 | H14 | 109.1° | 109.5° |
| C9 | C10 | H19 | 109.1° | 109.5° |
| C9 | C10 | H20 | 109.0° | 109.5° |
| C16 | C17 | C19 | 111.1° | 109.5° |
| C16 | C17 | H3 | 107.9° | 109.4° |
| C17 | C16 | H4 | 108.1° | 109.5° |
| C17 | C16 | H5 | 108.2° | 109.5° |
| C19 | C17 | H3 | 107.9° | 109.4° |
| C17 | C19 | H33 | 109.5° | 109.5° |
| C17 | C19 | H34 | 109.5° | 109.5° |
| C17 | C19 | H35 | 109.5° | 109.5° |
| C21 | C27 | O5 | 110.5° | 109.5° |
| C27 | C21 | H36 | 107.8° | 109.4° |
| C21 | C27 | H44 | 106.9° | 109.5° |
| C21 | C27 | S1 | 108.5° | 109.5° |
| C10 | C11 | H7 | 108.8° | 109.5° |
| C10 | C11 | H8 | 108.8° | 109.4° |
| C11 | C10 | H19 | 109.0° | 109.5° |
| C11 | C10 | H20 | 109.0° | 109.4° |
| O5 | C27 | H44 | 108.0° | 109.4° |
| O5 | C27 | S1 | 108.6° | 109.5° |
| C27 | O5 | H46 | 109.5° | 114.0° |
| H1 | C13 | H2 | 109.5° | 110.6° |
| H4 | C16 | H5 | 109.4° | 109.4° |
| H7 | C11 | H8 | 109.5° | 109.5° |
| H10 | C14 | H11 | 109.5° | 110.9° |
| H13 | C9 | H14 | 109.5° | 109.5° |
| H15 | C7 | H16 | 109.5° | 109.5° |
| H17 | C8 | H18 | 109.5° | 109.5° |
| H19 | C10 | H20 | 109.5° | 109.4° |
| H23 | C5 | H24 | 109.5° | 109.4° |
| H25 | C4 | H26 | 109.4° | 109.5° |
| H28 | C2 | H29 | 109.5° | 109.4° |
| H30 | C18 | H31 | 109.5° | 109.5° |
| H30 | C18 | H32 | 109.4° | 109.5° |
| H31 | C18 | H32 | 109.5° | 109.4° |
| H33 | C19 | H34 | 109.5° | 109.5° |
| H33 | C19 | H35 | 109.5° | 109.4° |
| H34 | C19 | H35 | 109.5° | 109.4° |
| H37 | C22 | H38 | 109.4° | 109.4° |
| H40 | C25 | H41 | 109.5° | 110.3° |
| H42 | C26 | H43 | 109.5° | 110.8° |
| H44 | C27 | S1 | 114.3° | 109.5° |
| C27 | S1 | O7 | 142.1° | 110.5° |
| C27 | S1 | O8 | 142.1° | 104.5° |
| C27 | S1 | O9 | 142.1° | 110.5° |
| O7 | S1 | O8 | 0.0° | 104.3° |
| O7 | S1 | O9 | 0.0° | 121.0° |
| O8 | S1 | O9 | 0.0° | 104.3° |
| S1 | O8 | H45 | 90.0° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C12 | C13 | N1 | 175.4° | 179.9° |
| O3 | C12 | C13 | C14 | 162.9° | 163.7° |
| O3 | C12 | N1 | C4 | 5.9° | 0.4° |
| O3 | C12 | N1 | C3 | 173.6° | 179.7° |
| O3 | C12 | C13 | H1 | 43.7° | 77.6° |
| O3 | C12 | C13 | H2 | 78.0° | 45.0° |
| C12 | C13 | C14 | H1 | 119.2° | 118.6° |
| C12 | C13 | C14 | H2 | 119.2° | 118.7° |
| C13 | C12 | N1 | C4 | 169.5° | 179.5° |
| C13 | C12 | N1 | C3 | 11.0° | 0.4° |
| C12 | C13 | C14 | C3 | 23.7° | 24.7° |
| C12 | C13 | H1 | H2 | 122.4° | 122.6° |
| C12 | C13 | C14 | H10 | 95.5° | 142.9° |
| C12 | C13 | C14 | H11 | 142.9° | 93.3° |
| C14 | C13 | C12 | N1 | 21.7° | 16.2° |
| C13 | C14 | C3 | N1 | 17.6° | 25.4° |
| C13 | C14 | C3 | H10 | 119.1° | 118.2° |
| C13 | C14 | C3 | H11 | 119.1° | 118.0° |
| C13 | C14 | C3 | C2 | 102.2° | 144.4° |
| C14 | C13 | H1 | H2 | 122.4° | 122.7° |
| C13 | C14 | H10 | H11 | 122.4° | 123.8° |
| C13 | C14 | C3 | H27 | 135.2° | 93.6° |
| C12 | N1 | C4 | C3 | 179.5° | 179.9° |
| C12 | N1 | C4 | C5 | 117.2° | 90.0° |
| C12 | N1 | C3 | C14 | 4.6° | 17.0° |
| C12 | N1 | C3 | C2 | 116.9° | 136.0° |
| N1 | C12 | C13 | H1 | 140.9° | 102.4° |
| N1 | C12 | C13 | H2 | 97.4° | 134.9° |
| C12 | N1 | C4 | H25 | 122.3° | 150.0° |
| C12 | N1 | C4 | H26 | 3.2° | 30.0° |
| C12 | N1 | C3 | H27 | 121.6° | 102.0° |
| O4 | C24 | N4 | C23 | 179.2° | 179.9° |
| O4 | C24 | N4 | C25 | 177.0° | 179.6° |
| O4 | C24 | C23 | C22 | 41.7° | 77.5° |
| O4 | C24 | C23 | C26 | 167.0° | 163.9° |
| O4 | C24 | N4 | H9 | 3.0° | 0.6° |
| O4 | C24 | C23 | H39 | 78.1° | 45.0° |
| N1 | C4 | C5 | H25 | 120.4° | 120.0° |
| N1 | C4 | C5 | H26 | 120.4° | 120.0° |
| C4 | N1 | C3 | C14 | 174.9° | 163.0° |
| C4 | N1 | C3 | C2 | 63.6° | 44.0° |
| N1 | C4 | C5 | C6 | 55.0° | 180.0° |
| N1 | C4 | C5 | H23 | 65.7° | 60.0° |
| N1 | C4 | C5 | H24 | 175.8° | 60.0° |
| N1 | C4 | H25 | H26 | 118.6° | 120.0° |
| C4 | N1 | C3 | H27 | 57.9° | 78.1° |
| C3 | N1 | C4 | C5 | 62.3° | 90.1° |
| N1 | C3 | C14 | C2 | 119.7° | 119.0° |
| N1 | C3 | C14 | H27 | 117.6° | 119.0° |
| N1 | C3 | C2 | H27 | 122.0° | 122.0° |
| N1 | C3 | C2 | O2 | 74.7° | 62.5° |
| N1 | C3 | C14 | H10 | 101.6° | 143.5° |
| N1 | C3 | C14 | H11 | 136.7° | 92.7° |
| C3 | N1 | C4 | H25 | 58.2° | 29.9° |
| C3 | N1 | C4 | H26 | 177.3° | 149.9° |
| N1 | C3 | C2 | H28 | 165.4° | 57.5° |
| N1 | C3 | C2 | H29 | 45.1° | 177.4° |
| C4 | C5 | C6 | C7 | 61.5° | 175.0° |
| C4 | C5 | C6 | H23 | 120.8° | 120.0° |
| C4 | C5 | C6 | H24 | 120.8° | 120.1° |
| C4 | C5 | C6 | C11 | 174.5° | 65.1° |
| C4 | C5 | C6 | H22 | 56.5° | 55.0° |
| C4 | C5 | H23 | H24 | 117.5° | 120.0° |
| C5 | C4 | H25 | H26 | 118.7° | 120.0° |
| C24 | N4 | C25 | H9 | 180.0° | 179.8° |
| N4 | C24 | C23 | C22 | 139.1° | 102.6° |
| N4 | C24 | C23 | C26 | 13.8° | 16.0° |
| C24 | N4 | C25 | C26 | 17.2° | 16.8° |
| N4 | C24 | C23 | H39 | 101.1° | 134.9° |
| C24 | N4 | C25 | H40 | 101.7° | 135.8° |
| C24 | N4 | C25 | H41 | 136.2° | 102.2° |
| C23 | C24 | N4 | C25 | 2.2° | 0.5° |
| C24 | C23 | C22 | C26 | 118.4° | 114.7° |
| C24 | C23 | C22 | H39 | 119.9° | 122.7° |
| C24 | C23 | C26 | H39 | 115.0° | 119.2° |
| C24 | C23 | C26 | C25 | 23.4° | 24.5° |
| C24 | C23 | C22 | C21 | 179.5° | 70.3° |
| C23 | C24 | N4 | H9 | 177.8° | 179.3° |
| C24 | C23 | C22 | H37 | 58.8° | 49.7° |
| C24 | C23 | C22 | H38 | 59.8° | 169.7° |
| C24 | C23 | C26 | H42 | 95.8° | 142.9° |
| C24 | C23 | C26 | H43 | 142.6° | 93.4° |
| C14 | C3 | C2 | H27 | 122.5° | 121.9° |
| C14 | C3 | C2 | O2 | 169.8° | 53.6° |
| C3 | C14 | C13 | H1 | 142.9° | 93.9° |
| C3 | C14 | C13 | H2 | 95.5° | 143.4° |
| C3 | C14 | H10 | H11 | 122.5° | 123.8° |
| C14 | C3 | C2 | H28 | 49.9° | 173.6° |
| C14 | C3 | C2 | H29 | 70.3° | 66.5° |
| N4 | C25 | C26 | C23 | 24.5° | 25.1° |
| N4 | C25 | C26 | H40 | 119.0° | 119.0° |
| N4 | C25 | C26 | H41 | 119.0° | 119.0° |
| N4 | C25 | H40 | H41 | 123.0° | 122.0° |
| N4 | C25 | C26 | H42 | 94.7° | 143.4° |
| N4 | C25 | C26 | H43 | 143.7° | 93.0° |
| C3 | C2 | O2 | H28 | 119.9° | 120.0° |
| C3 | C2 | O2 | H29 | 119.9° | 120.0° |
| C3 | C2 | O2 | C1 | 176.8° | 180.0° |
| C2 | C3 | C14 | H10 | 138.7° | 97.4° |
| C2 | C3 | C14 | H11 | 17.0° | 26.4° |
| C3 | C2 | H28 | H29 | 120.3° | 120.0° |
| C2 | O2 | C1 | O1 | 2.3° | 0.1° |
| C2 | O2 | C1 | N2 | 170.9° | 179.9° |
| O2 | C2 | C3 | H27 | 47.2° | 175.5° |
| O2 | C2 | H28 | H29 | 120.4° | 120.0° |
| O1 | C1 | O2 | N2 | 173.2° | 179.9° |
| O1 | C1 | N2 | C15 | 11.3° | 4.9° |
| O1 | C1 | N2 | H21 | 168.7° | 175.0° |
| C8 | C7 | C6 | H15 | 120.3° | 119.9° |
| C8 | C7 | C6 | H16 | 120.4° | 120.0° |
| C7 | C8 | C9 | H17 | 120.2° | 120.0° |
| C7 | C8 | C9 | H18 | 120.2° | 120.0° |
| C8 | C7 | C6 | C5 | 179.5° | 180.0° |
| C8 | C7 | C6 | C11 | 55.4° | 60.1° |
| C7 | C8 | C9 | C10 | 56.1° | 60.0° |
| C7 | C8 | C9 | H13 | 64.1° | 60.0° |
| C7 | C8 | C9 | H14 | 176.3° | 180.0° |
| C8 | C7 | H15 | H16 | 119.0° | 120.0° |
| C7 | C8 | H17 | H18 | 119.3° | 120.1° |
| C8 | C7 | C6 | H22 | 61.4° | 59.9° |
| C6 | C7 | C8 | C9 | 56.7° | 60.0° |
| C7 | C6 | C5 | C11 | 124.0° | 119.9° |
| C7 | C6 | C5 | H22 | 118.1° | 120.1° |
| C7 | C6 | C11 | H22 | 116.9° | 120.0° |
| C7 | C6 | C11 | C10 | 54.9° | 60.0° |
| C7 | C6 | C11 | H7 | 175.3° | 60.0° |
| C7 | C6 | C11 | H8 | 65.5° | 180.0° |
| C6 | C7 | H15 | H16 | 119.0° | 120.1° |
| C6 | C7 | C8 | H17 | 176.9° | 59.9° |
| C6 | C7 | C8 | H18 | 63.6° | 180.0° |
| C7 | C6 | C5 | H23 | 177.7° | 55.0° |
| C7 | C6 | C5 | H24 | 59.3° | 64.9° |
| O2 | C1 | N2 | C15 | 161.9° | 175.0° |
| O2 | C1 | N2 | H21 | 18.1° | 5.1° |
| C1 | O2 | C2 | H28 | 56.9° | 60.0° |
| C1 | O2 | C2 | H29 | 63.4° | 60.0° |
| C1 | N2 | C15 | H21 | 180.0° | 179.9° |
| C1 | N2 | C15 | C20 | 54.5° | 151.9° |
| C1 | N2 | C15 | C16 | 177.5° | 88.1° |
| C1 | N2 | C15 | H6 | 63.4° | 31.9° |
| C8 | C9 | C10 | H13 | 120.2° | 120.0° |
| C8 | C9 | C10 | H14 | 120.2° | 120.0° |
| C8 | C9 | C10 | C11 | 55.5° | 60.0° |
| C8 | C9 | H13 | H14 | 119.4° | 120.0° |
| C9 | C8 | C7 | H15 | 177.0° | 180.0° |
| C9 | C8 | C7 | H16 | 63.7° | 60.0° |
| C9 | C8 | H17 | H18 | 119.4° | 120.0° |
| C8 | C9 | C10 | H19 | 175.8° | 60.0° |
| C8 | C9 | C10 | H20 | 64.8° | 180.0° |
| C22 | C23 | C26 | H39 | 121.7° | 122.5° |
| C22 | C23 | C26 | C25 | 146.7° | 93.8° |
| C23 | C22 | C21 | H37 | 120.7° | 120.0° |
| C23 | C22 | C21 | H38 | 120.7° | 120.0° |
| C23 | C22 | C21 | N3 | 68.5° | 66.1° |
| C23 | C22 | C21 | C27 | 168.2° | 173.9° |
| C23 | C22 | C21 | H36 | 50.3° | 54.0° |
| C23 | C22 | H37 | H38 | 117.8° | 120.0° |
| C22 | C23 | C26 | H42 | 27.5° | 24.6° |
| C22 | C23 | C26 | H43 | 94.1° | 148.3° |
| C23 | C26 | C25 | H42 | 119.2° | 118.3° |
| C23 | C26 | C25 | H43 | 119.2° | 118.1° |
| C26 | C23 | C22 | C21 | 61.1° | 175.0° |
| C26 | C23 | C22 | H37 | 59.6° | 64.9° |
| C26 | C23 | C22 | H38 | 178.2° | 55.0° |
| C23 | C26 | C25 | H40 | 94.5° | 144.1° |
| C23 | C26 | C25 | H41 | 143.4° | 93.9° |
| C23 | C26 | H42 | H43 | 122.4° | 123.8° |
| C26 | C25 | N4 | H9 | 162.8° | 163.0° |
| C25 | C26 | C23 | H39 | 91.6° | 143.6° |
| C26 | C25 | H40 | H41 | 123.0° | 122.0° |
| C25 | C26 | H42 | H43 | 122.4° | 123.5° |
| C5 | C6 | C11 | H22 | 117.9° | 120.1° |
| C5 | C6 | C11 | C10 | 179.9° | 180.0° |
| C5 | C6 | C11 | H7 | 59.5° | 60.0° |
| C5 | C6 | C11 | H8 | 59.7° | 60.1° |
| C5 | C6 | C7 | H15 | 59.1° | 60.1° |
| C5 | C6 | C7 | H16 | 60.2° | 60.0° |
| C6 | C5 | H23 | H24 | 117.5° | 120.0° |
| C6 | C5 | C4 | H25 | 175.5° | 60.0° |
| C6 | C5 | C4 | H26 | 65.4° | 60.1° |
| C18 | C17 | C16 | C15 | 59.6° | 66.2° |
| C18 | C17 | C16 | C19 | 123.6° | 120.0° |
| C18 | C17 | C16 | H3 | 118.2° | 120.0° |
| C18 | C17 | C19 | H3 | 118.0° | 120.0° |
| C18 | C17 | C16 | H4 | 179.6° | 173.8° |
| C18 | C17 | C16 | H5 | 61.2° | 53.9° |
| C17 | C18 | H30 | H31 | 120.0° | 120.0° |
| C17 | C18 | H30 | H32 | 120.0° | 120.0° |
| C17 | C18 | H31 | H32 | 120.0° | 120.0° |
| C18 | C17 | C19 | H33 | 180.0° | 180.0° |
| C18 | C17 | C19 | H34 | 60.0° | 60.0° |
| C18 | C17 | C19 | H35 | 60.0° | 60.0° |
| C22 | C21 | N3 | C27 | 123.9° | 120.0° |
| C22 | C21 | N3 | H36 | 118.2° | 120.0° |
| C22 | C21 | N3 | C20 | 111.9° | 155.0° |
| C22 | C21 | C27 | H36 | 117.9° | 120.0° |
| C22 | C21 | C27 | O5 | 60.8° | 174.4° |
| C22 | C21 | N3 | H12 | 68.1° | 25.0° |
| C21 | C22 | H37 | H38 | 117.8° | 120.0° |
| C21 | C22 | C23 | H39 | 60.6° | 52.4° |
| C22 | C21 | C27 | H44 | 178.1° | 54.4° |
| C22 | C21 | C27 | S1 | 58.1° | 65.6° |
| C6 | C11 | C10 | C9 | 55.5° | 60.1° |
| C6 | C11 | C10 | H7 | 120.4° | 120.1° |
| C6 | C11 | C10 | H8 | 120.4° | 120.0° |
| C6 | C11 | H7 | H8 | 118.7° | 120.0° |
| C11 | C6 | C7 | H15 | 175.8° | 180.0° |
| C11 | C6 | C7 | H16 | 64.9° | 60.0° |
| C6 | C11 | C10 | H19 | 175.8° | 60.0° |
| C6 | C11 | C10 | H20 | 64.7° | 179.9° |
| C11 | C6 | C5 | H23 | 53.7° | 175.0° |
| C11 | C6 | C5 | H24 | 64.7° | 55.0° |
| N2 | C15 | C20 | C16 | 123.3° | 120.0° |
| N2 | C15 | C20 | H6 | 118.5° | 120.0° |
| N2 | C15 | C16 | H6 | 119.7° | 120.0° |
| N2 | C15 | C20 | N3 | 133.5° | 160.0° |
| N2 | C15 | C16 | C17 | 59.1° | 174.7° |
| N2 | C15 | C20 | O6 | 42.6° | 20.0° |
| N2 | C15 | C16 | H4 | 61.7° | 65.3° |
| N2 | C15 | C16 | H5 | 179.9° | 54.7° |
| C20 | C15 | C16 | H6 | 118.2° | 120.0° |
| C15 | C20 | N3 | C21 | 176.3° | 174.5° |
| C15 | C20 | N3 | O6 | 176.0° | 180.0° |
| C20 | C15 | C16 | C17 | 178.8° | 65.3° |
| C20 | C15 | C16 | H4 | 60.5° | 54.7° |
| C20 | C15 | C16 | H5 | 58.0° | 174.7° |
| C15 | C20 | N3 | H12 | 3.7° | 5.5° |
| C20 | C15 | N2 | H21 | 125.5° | 28.0° |
| C16 | C15 | C20 | N3 | 103.2° | 80.0° |
| C15 | C16 | C17 | H4 | 120.8° | 120.0° |
| C15 | C16 | C17 | H5 | 120.8° | 120.1° |
| C15 | C16 | C17 | C19 | 176.8° | 173.8° |
| C16 | C15 | C20 | O6 | 80.7° | 100.0° |
| C15 | C16 | C17 | H3 | 58.7° | 53.9° |
| C15 | C16 | H4 | H5 | 117.6° | 120.0° |
| C16 | C15 | N2 | H21 | 2.5° | 92.0° |
| C21 | N3 | C20 | H12 | 180.0° | 180.0° |
| N3 | C21 | C27 | H36 | 118.4° | 120.0° |
| C21 | N3 | C20 | O6 | 0.3° | 5.5° |
| N3 | C21 | C27 | O5 | 175.4° | 54.4° |
| N3 | C21 | C22 | H37 | 170.8° | 54.0° |
| N3 | C21 | C22 | H38 | 52.2° | 173.9° |
| N3 | C21 | C27 | H44 | 58.1° | 65.6° |
| N3 | C21 | C27 | S1 | 65.7° | 174.5° |
| C20 | N3 | C21 | C27 | 124.2° | 85.0° |
| N3 | C20 | C15 | H6 | 15.0° | 40.0° |
| C20 | N3 | C21 | H36 | 6.3° | 35.0° |
| C9 | C10 | C11 | H19 | 120.3° | 120.1° |
| C9 | C10 | C11 | H20 | 120.2° | 120.0° |
| C9 | C10 | C11 | H7 | 175.9° | 60.0° |
| C9 | C10 | C11 | H8 | 64.9° | 180.0° |
| C10 | C9 | H13 | H14 | 119.3° | 120.0° |
| C10 | C9 | C8 | H17 | 176.3° | 60.0° |
| C10 | C9 | C8 | H18 | 64.1° | 180.0° |
| C9 | C10 | H19 | H20 | 119.2° | 120.0° |
| C16 | C17 | C19 | H3 | 118.1° | 120.0° |
| C17 | C16 | H4 | H5 | 117.6° | 120.0° |
| C17 | C16 | C15 | H6 | 60.6° | 54.7° |
| C16 | C17 | C18 | H30 | 180.0° | 176.2° |
| C16 | C17 | C18 | H31 | 60.0° | 56.2° |
| C16 | C17 | C18 | H32 | 60.0° | 63.8° |
| C16 | C17 | C19 | H33 | 56.2° | 60.0° |
| C16 | C17 | C19 | H34 | 63.8° | 180.0° |
| C16 | C17 | C19 | H35 | 176.2° | 60.0° |
| C19 | C17 | C16 | H4 | 56.0° | 53.8° |
| C19 | C17 | C16 | H5 | 62.4° | 66.1° |
| C19 | C17 | C18 | H30 | 56.2° | 63.8° |
| C19 | C17 | C18 | H31 | 63.9° | 176.2° |
| C19 | C17 | C18 | H32 | 176.1° | 56.2° |
| C17 | C19 | H33 | H34 | 120.0° | 120.1° |
| C17 | C19 | H33 | H35 | 120.0° | 120.0° |
| C17 | C19 | H34 | H35 | 120.0° | 120.0° |
| C21 | C27 | O5 | H44 | 116.6° | 120.0° |
| C21 | C27 | O5 | S1 | 119.0° | 120.0° |
| C27 | C21 | N3 | H12 | 55.8° | 95.0° |
| C27 | C21 | C22 | H37 | 47.5° | 66.0° |
| C27 | C21 | C22 | H38 | 71.0° | 53.9° |
| C21 | C27 | H44 | S1 | 120.1° | 120.0° |
| C21 | C27 | O5 | H46 | 180.0° | 60.0° |
| C21 | C27 | S1 | O7 | 75.8° | 42.8° |
| C21 | C27 | S1 | O8 | 75.8° | 68.9° |
| C21 | C27 | S1 | O9 | 75.8° | 179.5° |
| O6 | C20 | C15 | H6 | 161.1° | 140.0° |
| O6 | C20 | N3 | H12 | 179.7° | 174.5° |
| C10 | C11 | H7 | H8 | 118.8° | 120.0° |
| C11 | C10 | C9 | H13 | 64.7° | 59.9° |
| C11 | C10 | C9 | H14 | 175.7° | 180.0° |
| C11 | C10 | H19 | H20 | 119.2° | 119.9° |
| C10 | C11 | C6 | H22 | 62.0° | 59.9° |
| O5 | C27 | C21 | H36 | 57.0° | 65.6° |
| O5 | C27 | H44 | S1 | 120.9° | 120.0° |
| O5 | C27 | S1 | O7 | 44.4° | 77.2° |
| O5 | C27 | S1 | O8 | 44.4° | 171.1° |
| O5 | C27 | S1 | O9 | 44.4° | 59.5° |
| H1 | C13 | C14 | H10 | 23.7° | 24.3° |
| H1 | C13 | C14 | H11 | 98.0° | 148.0° |
| H2 | C13 | C14 | H10 | 145.3° | 98.4° |
| H2 | C13 | C14 | H11 | 23.7° | 25.3° |
| H3 | C17 | C16 | H4 | 62.1° | 66.2° |
| H3 | C17 | C16 | H5 | 179.5° | 173.9° |
| H3 | C17 | C18 | H30 | 61.8° | 56.2° |
| H3 | C17 | C18 | H31 | 178.2° | 63.8° |
| H3 | C17 | C18 | H32 | 58.2° | 176.2° |
| H3 | C17 | C19 | H33 | 62.0° | 60.0° |
| H3 | C17 | C19 | H34 | 178.0° | 60.1° |
| H3 | C17 | C19 | H35 | 58.1° | 179.9° |
| H4 | C16 | C15 | H6 | 178.7° | 174.7° |
| H5 | C16 | C15 | H6 | 60.2° | 65.3° |
| H6 | C15 | N2 | H21 | 116.6° | 148.0° |
| H7 | C11 | C10 | H19 | 63.8° | 179.9° |
| H7 | C11 | C10 | H20 | 55.6° | 60.0° |
| H7 | C11 | C6 | H22 | 58.4° | 180.0° |
| H8 | C11 | C10 | H19 | 55.4° | 59.9° |
| H8 | C11 | C10 | H20 | 174.9° | 60.0° |
| H8 | C11 | C6 | H22 | 177.6° | 60.0° |
| H9 | N4 | C25 | H40 | 78.2° | 44.0° |
| H9 | N4 | C25 | H41 | 43.8° | 78.0° |
| H10 | C14 | C3 | H27 | 16.0° | 24.5° |
| H11 | C14 | C3 | H27 | 105.7° | 148.3° |
| H12 | N3 | C21 | H36 | 173.7° | 145.0° |
| H13 | C9 | C8 | H17 | 56.1° | NaN° |
| H13 | C9 | C8 | H18 | 175.7° | 60.0° |
| H13 | C9 | C10 | H19 | 55.6° | 180.0° |
| H13 | C9 | C10 | H20 | 175.0° | 60.0° |
| H14 | C9 | C8 | H17 | 63.5° | 60.0° |
| H14 | C9 | C8 | H18 | 56.1° | 60.0° |
| H14 | C9 | C10 | H19 | 64.0° | 59.9° |
| H14 | C9 | C10 | H20 | 55.5° | 60.0° |
| H15 | C7 | C8 | H17 | 62.8° | 60.0° |
| H15 | C7 | C8 | H18 | 56.8° | 60.0° |
| H15 | C7 | C6 | H22 | 58.9° | 60.0° |
| H16 | C7 | C8 | H17 | 56.5° | 180.0° |
| H16 | C7 | C8 | H18 | 176.1° | 60.0° |
| H16 | C7 | C6 | H22 | 178.2° | 180.0° |
| H22 | C6 | C5 | H23 | 64.3° | 65.0° |
| H22 | C6 | C5 | H24 | 177.3° | 175.0° |
| H23 | C5 | C4 | H25 | 54.7° | 60.0° |
| H23 | C5 | C4 | H26 | 173.8° | 180.0° |
| H24 | C5 | C4 | H25 | 63.7° | 180.0° |
| H24 | C5 | C4 | H26 | 55.4° | 60.0° |
| H27 | C3 | C2 | H28 | 72.6° | 64.5° |
| H27 | C3 | C2 | H29 | 167.1° | 55.5° |
| H30 | C18 | H31 | H32 | 120.0° | 120.0° |
| H33 | C19 | H34 | H35 | 120.0° | 119.9° |
| H36 | C21 | C22 | H37 | 70.5° | 174.1° |
| H36 | C21 | C22 | H38 | 171.0° | 66.0° |
| H36 | C21 | C27 | H44 | 60.2° | 174.4° |
| H36 | C21 | C27 | S1 | 176.0° | 54.4° |
| H37 | C22 | C23 | H39 | 178.7° | 172.4° |
| H38 | C22 | C23 | H39 | 60.1° | 67.6° |
| H39 | C23 | C26 | H42 | 149.2° | 97.9° |
| H39 | C23 | C26 | H43 | 27.5° | 25.8° |
| H40 | C25 | C26 | H42 | 146.3° | 97.6° |
| H40 | C25 | C26 | H43 | 24.7° | 26.0° |
| H41 | C25 | C26 | H42 | 24.2° | 24.4° |
| H41 | C25 | C26 | H43 | 97.4° | 148.0° |
| H44 | C27 | O5 | H46 | 63.4° | 60.0° |
| H44 | C27 | S1 | O7 | 165.0° | 162.8° |
| H44 | C27 | S1 | O8 | 165.0° | 51.1° |
| H44 | C27 | S1 | O9 | 165.0° | 60.5° |
| S1 | C27 | O5 | H46 | 61.0° | 180.0° |
| C27 | S1 | O7 | O8 | 90.0° | 111.8° |
| C27 | S1 | O7 | O9 | 90.0° | 131.5° |
| C27 | S1 | O8 | O9 | 90.0° | 116.1° |
| C27 | S1 | O8 | H45 | 90.0° | 180.0° |
| O7 | S1 | O8 | O9 | 90.0° | 127.9° |
| O7 | S1 | O8 | H45 | 90.0° | 63.9° |
| O9 | S1 | O8 | H45 | 90.0° | 63.9° |
