A1AGN
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 | |
| C16 | N3 | sing | 1.34Å | 1.33Å | |
| C16 | C15 | sing | 1.51Å | 1.52Å | |
| C3 | C4 | sing | 1.54Å | 1.53Å | |
| N4 | C20 | sing | 1.47Å | 1.46Å | |
| N4 | C4 | sing | 1.47Å | 1.48Å | |
| N3 | C17 | sing | 1.47Å | 1.46Å | |
| O6 | C6 | doub | 1.22Å | 1.21Å | |
| C5 | C4 | sing | 1.53Å | 1.52Å | |
| C5 | O2 | sing | 1.45Å | 1.45Å | |
| C20 | C21 | sing | 1.53Å | 1.52Å | |
| C27 | C26 | sing | 1.57Å | 1.55Å | |
| C27 | C23 | sing | 1.57Å | 1.51Å | |
| C15 | C14 | sing | 1.53Å | 1.53Å | |
| C15 | C18 | sing | 1.55Å | 1.53Å | |
| C6 | O2 | sing | 1.35Å | 1.35Å | |
| C6 | N1 | sing | 1.35Å | 1.34Å | |
| C17 | C18 | sing | 1.54Å | 1.52Å | |
| C26 | C21 | sing | 1.56Å | 1.54Å | |
| C26 | C25 | sing | 1.56Å | 1.53Å | |
| C11 | C9 | sing | 1.53Å | 1.51Å | |
| C14 | C13 | sing | 1.53Å | 1.53Å | |
| C21 | C22 | sing | 1.55Å | 1.54Å | |
| C23 | C22 | sing | 1.56Å | 1.49Å | |
| C23 | C24 | sing | 1.56Å | 1.53Å | |
| N1 | C7 | sing | 1.47Å | 1.46Å | |
| C7 | C12 | sing | 1.51Å | 1.53Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| N2 | C13 | sing | 1.46Å | 1.46Å | |
| N2 | C12 | sing | 1.35Å | 1.34Å | |
| C25 | C24 | sing | 1.55Å | 1.54Å | |
| C13 | C19 | sing | 1.53Å | 1.52Å | |
| C9 | C8 | sing | 1.53Å | 1.52Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C12 | O5 | doub | 1.21Å | 1.24Å | |
| C19 | O4 | sing | 1.43Å | 1.43Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C8 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å | |
| C15 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H22 | sing | 1.09Å | 1.10Å | |
| C20 | H23 | sing | 1.09Å | 1.10Å | |
| C20 | H24 | sing | 1.09Å | 1.10Å | |
| C18 | H25 | sing | 1.09Å | 1.10Å | |
| C18 | H26 | sing | 1.09Å | 1.10Å | |
| C17 | H27 | sing | 1.09Å | 1.10Å | |
| C17 | H28 | sing | 1.09Å | 1.10Å | |
| C23 | H29 | sing | 1.09Å | 1.10Å | |
| C4 | H30 | sing | 1.09Å | 1.10Å | |
| C19 | H31 | sing | 1.09Å | 1.10Å | |
| C19 | S1 | sing | 1.81Å | 1.07Å | |
| C22 | H33 | sing | 1.09Å | 1.10Å | |
| C22 | H34 | sing | 1.09Å | 1.10Å | |
| C24 | H35 | sing | 1.09Å | 1.10Å | |
| C25 | H37 | sing | 1.09Å | 1.10Å | |
| C26 | H39 | sing | 1.09Å | 1.10Å | |
| C27 | H40 | sing | 1.09Å | 1.10Å | |
| C27 | H41 | sing | 1.09Å | 1.10Å | |
| N2 | H42 | sing | 0.97Å | 1.00Å | |
| N3 | H43 | sing | 0.97Å | 1.00Å | |
| O4 | H44 | sing | 0.97Å | 0.95Å | |
| S1 | O7 | doub | 1.42Å | 34.14Å | |
| S1 | O9 | doub | 1.42Å | 34.14Å | |
| S1 | O8 | sing | 1.52Å | 34.14Å | |
| O8 | H32 | sing | 0.97Å | 0.00Å | |
| C24 | H36 | sing | 1.09Å | 1.10Å | |
| C25 | H38 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 127.4° | 124.9° |
| O1 | C1 | N4 | 124.7° | 124.9° |
| C1 | C2 | C3 | 103.5° | 104.1° |
| C2 | C1 | N4 | 107.9° | 110.2° |
| C1 | C2 | H2 | 110.9° | 110.5° |
| C1 | C2 | H3 | 111.0° | 110.5° |
| C2 | C3 | C4 | 103.6° | 101.8° |
| C3 | C2 | H2 | 110.9° | 110.5° |
| C3 | C2 | H3 | 110.9° | 110.4° |
| C2 | C3 | H4 | 110.9° | 111.0° |
| C2 | C3 | H5 | 110.9° | 111.0° |
| C1 | N4 | C20 | 125.1° | 124.4° |
| C1 | N4 | C4 | 112.9° | 111.3° |
| O3 | C16 | N3 | 125.8° | 124.9° |
| O3 | C16 | C15 | 125.6° | 124.9° |
| N3 | C16 | C15 | 108.6° | 110.1° |
| C16 | N3 | C17 | 114.2° | 111.3° |
| C16 | N3 | H43 | 122.9° | 124.4° |
| C16 | C15 | C14 | 112.9° | 110.5° |
| C16 | C15 | C18 | 103.9° | 104.2° |
| C16 | C15 | H21 | 108.3° | 110.6° |
| C3 | C4 | N4 | 101.6° | 105.5° |
| C3 | C4 | C5 | 112.9° | 110.2° |
| C4 | C3 | H4 | 110.9° | 111.0° |
| C4 | C3 | H5 | 110.9° | 111.0° |
| C3 | C4 | H30 | 111.2° | 110.2° |
| C20 | N4 | C4 | 121.9° | 124.3° |
| N4 | C20 | C21 | 112.9° | 109.5° |
| N4 | C20 | H23 | 108.6° | 109.4° |
| N4 | C20 | H24 | 108.6° | 109.5° |
| N4 | C4 | C5 | 107.4° | 110.3° |
| N4 | C4 | H30 | 112.0° | 110.3° |
| N3 | C17 | C18 | 103.5° | 105.5° |
| N3 | C17 | H27 | 110.9° | 110.2° |
| N3 | C17 | H28 | 111.0° | 110.3° |
| C17 | N3 | H43 | 122.9° | 124.3° |
| O6 | C6 | O2 | 122.4° | 120.0° |
| O6 | C6 | N1 | 125.3° | 120.0° |
| C4 | C5 | O2 | 110.6° | 109.5° |
| C4 | C5 | H6 | 109.2° | 109.4° |
| C4 | C5 | H7 | 109.2° | 109.5° |
| C5 | C4 | H30 | 111.4° | 110.3° |
| C5 | O2 | C6 | 112.6° | 117.0° |
| O2 | C5 | H6 | 109.2° | 109.5° |
| O2 | C5 | H7 | 109.2° | 109.5° |
| C20 | C21 | C26 | 115.6° | 110.5° |
| C20 | C21 | C22 | 110.9° | 110.4° |
| C20 | C21 | H22 | 109.4° | 110.4° |
| C21 | C20 | H23 | 108.6° | 109.5° |
| C21 | C20 | H24 | 108.6° | 109.5° |
| C26 | C27 | C23 | 95.2° | 96.1° |
| C27 | C26 | C21 | 100.8° | 100.6° |
| C27 | C26 | C25 | 98.7° | 100.6° |
| C27 | C26 | H39 | 115.1° | 116.8° |
| C26 | C27 | H40 | 112.9° | 112.0° |
| C26 | C27 | H41 | 112.9° | 112.0° |
| C27 | C23 | C22 | 101.1° | 100.7° |
| C27 | C23 | C24 | 101.7° | 100.6° |
| C27 | C23 | H29 | 114.7° | 116.9° |
| C23 | C27 | H40 | 112.9° | 112.1° |
| C23 | C27 | H41 | 112.9° | 112.0° |
| C14 | C15 | C18 | 114.9° | 110.5° |
| C15 | C14 | C13 | 113.9° | 109.5° |
| C15 | C14 | H19 | 108.3° | 109.5° |
| C15 | C14 | H20 | 108.4° | 109.5° |
| C14 | C15 | H21 | 108.3° | 110.5° |
| C15 | C18 | C17 | 104.5° | 101.8° |
| C18 | C15 | H21 | 108.2° | 110.5° |
| C15 | C18 | H25 | 110.7° | 111.0° |
| C15 | C18 | H26 | 110.7° | 111.0° |
| O2 | C6 | N1 | 112.3° | 120.0° |
| C6 | N1 | C7 | 118.7° | 120.0° |
| C6 | N1 | H1 | 120.7° | 120.0° |
| C17 | C18 | H25 | 110.7° | 111.0° |
| C17 | C18 | H26 | 110.7° | 111.0° |
| C18 | C17 | H27 | 110.9° | 110.2° |
| C18 | C17 | H28 | 110.9° | 110.3° |
| C21 | C26 | C25 | 109.6° | 104.5° |
| C26 | C21 | C22 | 102.5° | 104.7° |
| C26 | C21 | H22 | 109.1° | 110.4° |
| C21 | C26 | H39 | 115.3° | 115.9° |
| C26 | C25 | C24 | 103.4° | 104.7° |
| C26 | C25 | H37 | 111.0° | 110.4° |
| C25 | C26 | H39 | 115.3° | 116.0° |
| C26 | C25 | H38 | 111.0° | 110.5° |
| C11 | C9 | C8 | 112.3° | 109.5° |
| C11 | C9 | C10 | 111.4° | 109.5° |
| C11 | C9 | H11 | 107.3° | 109.5° |
| C9 | C11 | H15 | 109.5° | 109.5° |
| C9 | C11 | H16 | 109.5° | 109.5° |
| C9 | C11 | H17 | 109.5° | 109.5° |
| C14 | C13 | N2 | 111.0° | 109.5° |
| C14 | C13 | C19 | 110.9° | 109.5° |
| C14 | C13 | H18 | 107.5° | 109.5° |
| C13 | C14 | H19 | 108.4° | 109.4° |
| C13 | C14 | H20 | 108.4° | 109.5° |
| C21 | C22 | C23 | 104.8° | 104.6° |
| C22 | C21 | H22 | 109.0° | 110.3° |
| C21 | C22 | H33 | 110.6° | 110.4° |
| C21 | C22 | H34 | 110.6° | 110.4° |
| C22 | C23 | C24 | 108.5° | 104.5° |
| C22 | C23 | H29 | 115.0° | 115.9° |
| C23 | C22 | H33 | 110.6° | 110.4° |
| C23 | C22 | H34 | 110.6° | 110.4° |
| C23 | C24 | C25 | 103.5° | 104.6° |
| C24 | C23 | H29 | 114.3° | 115.9° |
| C23 | C24 | H35 | 111.0° | 110.4° |
| C23 | C24 | H36 | 110.9° | 110.4° |
| N1 | C7 | C12 | 107.8° | 109.5° |
| N1 | C7 | C8 | 112.2° | 109.5° |
| C7 | N1 | H1 | 120.7° | 120.0° |
| N1 | C7 | H8 | 109.7° | 109.5° |
| C12 | C7 | C8 | 109.4° | 109.5° |
| C7 | C12 | N2 | 116.4° | 120.0° |
| C7 | C12 | O5 | 120.6° | 120.0° |
| C12 | C7 | H8 | 108.8° | 109.5° |
| C7 | C8 | C9 | 114.7° | 109.5° |
| C8 | C7 | H8 | 108.8° | 109.5° |
| C7 | C8 | H9 | 108.1° | 109.5° |
| C7 | C8 | H10 | 108.1° | 109.5° |
| C13 | N2 | C12 | 123.3° | 120.0° |
| N2 | C13 | C19 | 111.1° | 109.5° |
| N2 | C13 | H18 | 108.4° | 109.5° |
| C13 | N2 | H42 | 118.4° | 120.0° |
| N2 | C12 | O5 | 123.0° | 120.0° |
| C12 | N2 | H42 | 118.4° | 119.9° |
| C25 | C24 | H35 | 110.9° | 110.4° |
| C24 | C25 | H37 | 111.0° | 110.4° |
| C25 | C24 | H36 | 111.0° | 110.5° |
| C24 | C25 | H38 | 111.0° | 110.4° |
| C13 | C19 | O4 | 113.0° | 109.5° |
| C19 | C13 | H18 | 107.7° | 109.4° |
| C13 | C19 | H31 | 107.1° | 109.5° |
| C13 | C19 | S1 | 107.0° | 109.4° |
| C8 | C9 | C10 | 111.0° | 109.5° |
| C9 | C8 | H9 | 108.1° | 109.5° |
| C9 | C8 | H10 | 108.1° | 109.4° |
| C8 | C9 | H11 | 107.3° | 109.4° |
| C10 | C9 | H11 | 107.2° | 109.4° |
| C9 | C10 | H12 | 109.5° | 109.5° |
| C9 | C10 | H13 | 109.4° | 109.5° |
| C9 | C10 | H14 | 109.5° | 109.5° |
| O4 | C19 | H31 | 108.2° | 109.5° |
| O4 | C19 | S1 | 107.0° | 109.5° |
| C19 | O4 | H44 | 109.5° | 114.0° |
| H2 | C2 | H3 | 109.5° | 110.6° |
| H4 | C3 | H5 | 109.5° | 110.8° |
| H6 | C5 | H7 | 109.5° | 109.5° |
| H9 | C8 | H10 | 109.5° | 109.5° |
| H12 | C10 | H13 | 109.5° | 109.5° |
| H12 | C10 | H14 | 109.4° | 109.4° |
| H13 | C10 | H14 | 109.5° | 109.5° |
| H15 | C11 | H16 | 109.5° | 109.4° |
| H15 | C11 | H17 | 109.5° | 109.4° |
| H16 | C11 | H17 | 109.5° | 109.5° |
| H19 | C14 | H20 | 109.5° | 109.5° |
| H23 | C20 | H24 | 109.5° | 109.5° |
| H25 | C18 | H26 | 109.5° | 110.8° |
| H27 | C17 | H28 | 109.5° | 110.2° |
| H31 | C19 | S1 | 114.7° | 109.5° |
| C19 | S1 | O7 | 144.3° | 110.6° |
| C19 | S1 | O9 | 144.3° | 110.6° |
| C19 | S1 | O8 | 144.3° | 104.4° |
| H33 | C22 | H34 | 109.5° | 110.5° |
| H35 | C24 | H36 | 109.5° | 110.4° |
| H37 | C25 | H38 | 109.5° | 110.4° |
| H40 | C27 | H41 | 109.5° | 111.8° |
| O7 | S1 | O9 | 0.0° | 121.1° |
| O7 | S1 | O8 | 0.0° | 104.2° |
| O9 | S1 | O8 | 0.0° | 104.3° |
| S1 | O8 | H32 | 90.0° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | N4 | 178.1° | 180.0° |
| O1 | C1 | C2 | C3 | 161.5° | 163.7° |
| O1 | C1 | N4 | C20 | 1.0° | 0.4° |
| O1 | C1 | N4 | C4 | 178.8° | 179.6° |
| O1 | C1 | C2 | H2 | 42.5° | 45.1° |
| O1 | C1 | C2 | H3 | 79.4° | 77.6° |
| C1 | C2 | C3 | H2 | 119.0° | 118.7° |
| C1 | C2 | C3 | H3 | 119.1° | 118.7° |
| C1 | C2 | C3 | C4 | 31.2° | 24.8° |
| C2 | C1 | N4 | C20 | 177.1° | 179.6° |
| C2 | C1 | N4 | C4 | 0.6° | 0.4° |
| C1 | C2 | H2 | H3 | 122.8° | 122.7° |
| C1 | C2 | C3 | H4 | 87.9° | 143.0° |
| C1 | C2 | C3 | H5 | 150.2° | 93.4° |
| C3 | C2 | C1 | N4 | 20.4° | 16.2° |
| C2 | C3 | C4 | H4 | 119.1° | 118.1° |
| C2 | C3 | C4 | H5 | 119.1° | 118.2° |
| C2 | C3 | C4 | N4 | 30.2° | 25.4° |
| C2 | C3 | C4 | C5 | 84.4° | 144.4° |
| C3 | C2 | H2 | H3 | 122.8° | 122.6° |
| C2 | C3 | H4 | H5 | 122.7° | 123.8° |
| C2 | C3 | C4 | H30 | 149.5° | 93.6° |
| C1 | N4 | C4 | C3 | 19.0° | 17.0° |
| C1 | N4 | C20 | C4 | 177.6° | 180.0° |
| C1 | N4 | C4 | C5 | 99.7° | 136.0° |
| C1 | N4 | C20 | C21 | 107.2° | 90.0° |
| N4 | C1 | C2 | H2 | 139.4° | 134.9° |
| N4 | C1 | C2 | H3 | 98.7° | 102.4° |
| C1 | N4 | C20 | H23 | 132.3° | 30.0° |
| C1 | N4 | C20 | H24 | 13.3° | 150.0° |
| C1 | N4 | C4 | H30 | 137.7° | 102.0° |
| O3 | C16 | N3 | C15 | 179.2° | 180.0° |
| O3 | C16 | N3 | C17 | 174.9° | 179.5° |
| O3 | C16 | C15 | C14 | 44.8° | 45.1° |
| O3 | C16 | C15 | C18 | 170.0° | 163.8° |
| O3 | C16 | C15 | H21 | 75.1° | 77.5° |
| O3 | C16 | N3 | H43 | 5.1° | 0.4° |
| C16 | N3 | C17 | H43 | 180.0° | 179.9° |
| N3 | C16 | C15 | C14 | 135.9° | 134.9° |
| N3 | C16 | C15 | C18 | 10.7° | 16.2° |
| C16 | N3 | C17 | C18 | 17.5° | 17.0° |
| N3 | C16 | C15 | H21 | 104.2° | 102.5° |
| C16 | N3 | C17 | H27 | 101.5° | 136.0° |
| C16 | N3 | C17 | H28 | 136.6° | 102.0° |
| C15 | C16 | N3 | C17 | 4.3° | 0.4° |
| C16 | C15 | C14 | C18 | 118.9° | 114.8° |
| C16 | C15 | C14 | H21 | 120.0° | 122.7° |
| C16 | C15 | C18 | H21 | 115.0° | 118.8° |
| C16 | C15 | C18 | C17 | 20.5° | 24.8° |
| C16 | C15 | C14 | C13 | 176.2° | 179.1° |
| C16 | C15 | C14 | H19 | 63.2° | 59.2° |
| C16 | C15 | C14 | H20 | 55.5° | 60.9° |
| C16 | C15 | C18 | H25 | 98.7° | 93.3° |
| C16 | C15 | C18 | H26 | 139.7° | 143.0° |
| C15 | C16 | N3 | H43 | 175.7° | 179.7° |
| C3 | C4 | N4 | C20 | 163.2° | 163.0° |
| C3 | C4 | N4 | C5 | 118.7° | 119.0° |
| C3 | C4 | N4 | H30 | 118.8° | 119.0° |
| C3 | C4 | C5 | H30 | 125.9° | 121.9° |
| C3 | C4 | C5 | O2 | 173.5° | 53.6° |
| C4 | C3 | C2 | H2 | 150.2° | 143.5° |
| C4 | C3 | C2 | H3 | 87.9° | 93.9° |
| C4 | C3 | H4 | H5 | 122.7° | 123.8° |
| C3 | C4 | C5 | H6 | 53.4° | 173.5° |
| C3 | C4 | C5 | H7 | 66.3° | 66.5° |
| C20 | N4 | C4 | C5 | 78.1° | 44.0° |
| N4 | C20 | C21 | H23 | 120.5° | 119.9° |
| N4 | C20 | C21 | H24 | 120.5° | 120.0° |
| N4 | C20 | C21 | C26 | 46.7° | 178.3° |
| N4 | C20 | C21 | C22 | 162.8° | 66.4° |
| N4 | C20 | C21 | H22 | 76.9° | 55.9° |
| N4 | C20 | H23 | H24 | 118.4° | 120.0° |
| C20 | N4 | C4 | H30 | 44.4° | 78.0° |
| N4 | C4 | C5 | H30 | 122.9° | 122.0° |
| N4 | C4 | C5 | O2 | 75.3° | 62.5° |
| C4 | N4 | C20 | C21 | 75.2° | 90.0° |
| N4 | C4 | C3 | H4 | 88.8° | 143.6° |
| N4 | C4 | C3 | H5 | 149.3° | 92.8° |
| N4 | C4 | C5 | H6 | 164.5° | 57.5° |
| N4 | C4 | C5 | H7 | 44.9° | 177.5° |
| C4 | N4 | C20 | H23 | 45.3° | 150.0° |
| C4 | N4 | C20 | H24 | 164.2° | 30.0° |
| N3 | C17 | C18 | C15 | 22.7° | 25.4° |
| N3 | C17 | C18 | H27 | 119.0° | 119.0° |
| N3 | C17 | C18 | H28 | 119.1° | 119.1° |
| N3 | C17 | C18 | H25 | 96.5° | 92.7° |
| N3 | C17 | C18 | H26 | 142.0° | 143.6° |
| N3 | C17 | H27 | H28 | 122.8° | 122.0° |
| O6 | C6 | O2 | C5 | 10.1° | 0.0° |
| O6 | C6 | O2 | N1 | 177.7° | 180.0° |
| O6 | C6 | N1 | C7 | 14.2° | 0.0° |
| O6 | C6 | N1 | H1 | 165.8° | 179.7° |
| C4 | C5 | O2 | H6 | 120.2° | 120.0° |
| C4 | C5 | O2 | H7 | 120.2° | 120.0° |
| C4 | C5 | O2 | C6 | 171.5° | 180.0° |
| C5 | C4 | C3 | H4 | 156.5° | 97.4° |
| C5 | C4 | C3 | H5 | 34.6° | 26.3° |
| C4 | C5 | H6 | H7 | 119.5° | 120.0° |
| C5 | O2 | C6 | N1 | 172.1° | 180.0° |
| O2 | C5 | H6 | H7 | 119.5° | 120.0° |
| O2 | C5 | C4 | H30 | 47.6° | 175.5° |
| C20 | C21 | C26 | C27 | 88.9° | 85.1° |
| C20 | C21 | C26 | C22 | 120.8° | 118.9° |
| C20 | C21 | C26 | H22 | 123.7° | 122.4° |
| C20 | C21 | C26 | C25 | 167.7° | 170.9° |
| C20 | C21 | C22 | H22 | 120.5° | 122.3° |
| C20 | C21 | C22 | C23 | 126.8° | 118.9° |
| C21 | C20 | H23 | H24 | 118.4° | 120.0° |
| C20 | C21 | C22 | H33 | 113.9° | 122.3° |
| C20 | C21 | C22 | H34 | 7.6° | 0.2° |
| C20 | C21 | C26 | H39 | 35.6° | 41.9° |
| C26 | C27 | C23 | H40 | 117.5° | 116.7° |
| C26 | C27 | C23 | H41 | 117.6° | 116.7° |
| C27 | C26 | C21 | C25 | 103.4° | 104.0° |
| C27 | C26 | C21 | H39 | 124.5° | 127.0° |
| C27 | C26 | C25 | H39 | 123.2° | 127.0° |
| C27 | C26 | C21 | C22 | 31.8° | 33.8° |
| C26 | C27 | C23 | C22 | 56.4° | 53.5° |
| C26 | C27 | C23 | C24 | 55.4° | 53.6° |
| C27 | C26 | C25 | C24 | 38.8° | 33.8° |
| C27 | C26 | C21 | H22 | 147.3° | 152.5° |
| C26 | C27 | C23 | H29 | 179.3° | 180.0° |
| C27 | C26 | C25 | H37 | 80.2° | 152.6° |
| C26 | C27 | H40 | H41 | 126.7° | 126.6° |
| C27 | C26 | C25 | H38 | 157.8° | 85.1° |
| C23 | C27 | C26 | C21 | 54.1° | 53.6° |
| C23 | C27 | C26 | C25 | 57.8° | 53.6° |
| C27 | C23 | C22 | C21 | 37.7° | 33.8° |
| C27 | C23 | C22 | C24 | 106.4° | 104.1° |
| C27 | C23 | C22 | H29 | 124.1° | 127.1° |
| C27 | C23 | C24 | H29 | 124.1° | 127.1° |
| C27 | C23 | C24 | C25 | 31.9° | 33.8° |
| C27 | C23 | C22 | H33 | 157.0° | 152.5° |
| C27 | C23 | C22 | H34 | 81.5° | 85.0° |
| C27 | C23 | C24 | H35 | 150.9° | 152.6° |
| C23 | C27 | C26 | H39 | 178.8° | 180.0° |
| C23 | C27 | H40 | H41 | 126.7° | 126.7° |
| C27 | C23 | C24 | H36 | 87.2° | 85.1° |
| C14 | C15 | C18 | H21 | 121.1° | 122.5° |
| C14 | C15 | C18 | C17 | 144.4° | 143.4° |
| C15 | C14 | C13 | H19 | 120.6° | 120.0° |
| C15 | C14 | C13 | H20 | 120.7° | 120.0° |
| C15 | C14 | C13 | N2 | 68.1° | 65.1° |
| C15 | C14 | C13 | C19 | 167.9° | 174.9° |
| C15 | C14 | C13 | H18 | 50.4° | 55.0° |
| C15 | C14 | H19 | H20 | 118.0° | 120.0° |
| C14 | C15 | C18 | H25 | 25.2° | 25.3° |
| C14 | C15 | C18 | H26 | 96.4° | 98.3° |
| C15 | C18 | C17 | H25 | 119.2° | 118.1° |
| C15 | C18 | C17 | H26 | 119.2° | 118.2° |
| C18 | C15 | C14 | C13 | 64.9° | 66.1° |
| C18 | C15 | C14 | H19 | 55.8° | 173.9° |
| C18 | C15 | C14 | H20 | 174.5° | 53.9° |
| C15 | C18 | H25 | H26 | 122.3° | 123.8° |
| C15 | C18 | C17 | H27 | 96.3° | 144.4° |
| C15 | C18 | C17 | H28 | 141.8° | 93.7° |
| O2 | C6 | N1 | C7 | 168.1° | 180.0° |
| O2 | C6 | N1 | H1 | 11.9° | 0.3° |
| C6 | O2 | C5 | H6 | 51.3° | 60.0° |
| C6 | O2 | C5 | H7 | 68.4° | 60.0° |
| C6 | N1 | C7 | H1 | 180.0° | 179.7° |
| C6 | N1 | C7 | C12 | 62.7° | 155.3° |
| C6 | N1 | C7 | C8 | 176.7° | 84.7° |
| C6 | N1 | C7 | H8 | 55.7° | 35.3° |
| C17 | C18 | C15 | H21 | 94.5° | 94.0° |
| C17 | C18 | H25 | H26 | 122.3° | 123.8° |
| C18 | C17 | H27 | H28 | 122.8° | 121.9° |
| C18 | C17 | N3 | H43 | 162.5° | 163.1° |
| C21 | C26 | C25 | H39 | 132.1° | 128.9° |
| C26 | C21 | C22 | H22 | 115.5° | 118.8° |
| C26 | C21 | C22 | C23 | 2.9° | 0.1° |
| C21 | C26 | C25 | C24 | 65.9° | 70.2° |
| C26 | C21 | C20 | H23 | 167.2° | 61.8° |
| C26 | C21 | C20 | H24 | 73.8° | 58.2° |
| C26 | C21 | C22 | H33 | 122.1° | 118.7° |
| C26 | C21 | C22 | H34 | 116.4° | 118.8° |
| C21 | C26 | C25 | H37 | 175.0° | 48.5° |
| C21 | C26 | C27 | H40 | 63.4° | 170.4° |
| C21 | C26 | C27 | H41 | 171.7° | 63.1° |
| C21 | C26 | C25 | H38 | 53.1° | 170.9° |
| C25 | C26 | C21 | C22 | 71.5° | 70.2° |
| C26 | C25 | C24 | C23 | 5.1° | 0.0° |
| C26 | C25 | C24 | H37 | 119.0° | 118.8° |
| C26 | C25 | C24 | H38 | 119.0° | 118.9° |
| C25 | C26 | C21 | H22 | 44.0° | 48.5° |
| C26 | C25 | C24 | H35 | 113.9° | 118.8° |
| C26 | C25 | H37 | H38 | 122.8° | 122.4° |
| C25 | C26 | C27 | H40 | 175.4° | 63.2° |
| C25 | C26 | C27 | H41 | 59.8° | 170.3° |
| C26 | C25 | C24 | H36 | 124.2° | 118.8° |
| C11 | C9 | C8 | C7 | 59.7° | 65.0° |
| C11 | C9 | C8 | C10 | 125.5° | 120.0° |
| C11 | C9 | C8 | H11 | 117.7° | 120.0° |
| C11 | C9 | C10 | H11 | 117.1° | 120.0° |
| C11 | C9 | C8 | H9 | 179.5° | 175.0° |
| C11 | C9 | C8 | H10 | 61.0° | 55.0° |
| C11 | C9 | C10 | H12 | 180.0° | 60.0° |
| C11 | C9 | C10 | H13 | 60.0° | 59.9° |
| C11 | C9 | C10 | H14 | 60.0° | 180.0° |
| C9 | C11 | H15 | H16 | 120.0° | 120.0° |
| C9 | C11 | H15 | H17 | 120.0° | 120.0° |
| C9 | C11 | H16 | H17 | 120.0° | 120.0° |
| C14 | C13 | N2 | C19 | 123.9° | 120.0° |
| C14 | C13 | N2 | H18 | 117.9° | 120.0° |
| C14 | C13 | N2 | C12 | 121.8° | 152.6° |
| C14 | C13 | C19 | H18 | 117.5° | 120.0° |
| C14 | C13 | C19 | O4 | 61.8° | 55.0° |
| C13 | C14 | H19 | H20 | 118.0° | 120.0° |
| C13 | C14 | C15 | H21 | 56.2° | 56.5° |
| C14 | C13 | C19 | H31 | 179.1° | 175.0° |
| C14 | C13 | C19 | S1 | 55.7° | 65.0° |
| C14 | C13 | N2 | H42 | 58.2° | 27.3° |
| C21 | C22 | C23 | H33 | 119.3° | 118.8° |
| C21 | C22 | C23 | H34 | 119.2° | 118.8° |
| C21 | C22 | C23 | C24 | 68.7° | 70.3° |
| C22 | C21 | C20 | H23 | 76.7° | 53.5° |
| C22 | C21 | C20 | H24 | 42.3° | 173.6° |
| C21 | C22 | C23 | H29 | 161.9° | 160.9° |
| C21 | C22 | H33 | H34 | 122.1° | 122.4° |
| C22 | C21 | C26 | H39 | 156.4° | 160.8° |
| C22 | C23 | C24 | H29 | 129.8° | 128.8° |
| C22 | C23 | C24 | C25 | 74.2° | 70.3° |
| C23 | C22 | C21 | H22 | 112.7° | 118.8° |
| C23 | C22 | H33 | H34 | 122.2° | 122.4° |
| C22 | C23 | C24 | H35 | 44.8° | 48.5° |
| C22 | C23 | C27 | H40 | 61.2° | 170.3° |
| C22 | C23 | C27 | H41 | 174.0° | 63.1° |
| C22 | C23 | C24 | H36 | 166.7° | 170.8° |
| C23 | C24 | C25 | H35 | 119.0° | 118.8° |
| C23 | C24 | C25 | H36 | 119.0° | 118.8° |
| C24 | C23 | C22 | H33 | 50.6° | 48.5° |
| C24 | C23 | C22 | H34 | 172.1° | 170.9° |
| C23 | C24 | H35 | H36 | 122.8° | 122.3° |
| C23 | C24 | C25 | H37 | 113.9° | 118.8° |
| C24 | C23 | C27 | H40 | 172.9° | 63.2° |
| C24 | C23 | C27 | H41 | 62.2° | 170.2° |
| C23 | C24 | C25 | H38 | 124.1° | 118.9° |
| N1 | C7 | C12 | C8 | 122.3° | 120.0° |
| N1 | C7 | C12 | H8 | 118.9° | 120.0° |
| N1 | C7 | C8 | H8 | 121.6° | 120.0° |
| N1 | C7 | C12 | N2 | 130.3° | 180.0° |
| N1 | C7 | C8 | C9 | 58.2° | 65.0° |
| N1 | C7 | C12 | O5 | 48.5° | 0.0° |
| N1 | C7 | C8 | H9 | 62.6° | 55.0° |
| N1 | C7 | C8 | H10 | 178.9° | 175.0° |
| C12 | C7 | C8 | H8 | 118.7° | 120.0° |
| C7 | C12 | N2 | C13 | 176.1° | 180.0° |
| C7 | C12 | N2 | O5 | 178.8° | 180.0° |
| C12 | C7 | C8 | C9 | 177.8° | 175.0° |
| C12 | C7 | N1 | H1 | 117.3° | 25.0° |
| C12 | C7 | C8 | H9 | 57.0° | 65.0° |
| C12 | C7 | C8 | H10 | 61.4° | 55.0° |
| C7 | C12 | N2 | H42 | 3.9° | 0.0° |
| C8 | C7 | C12 | N2 | 107.4° | 60.0° |
| C7 | C8 | C9 | H9 | 120.8° | 120.0° |
| C7 | C8 | C9 | H10 | 120.8° | 120.0° |
| C7 | C8 | C9 | C10 | 174.8° | 175.0° |
| C8 | C7 | C12 | O5 | 73.8° | 120.0° |
| C8 | C7 | N1 | H1 | 3.3° | 95.0° |
| C7 | C8 | H9 | H10 | 117.6° | 120.0° |
| C7 | C8 | C9 | H11 | 58.0° | 55.0° |
| C13 | N2 | C12 | H42 | 180.0° | 180.0° |
| N2 | C13 | C19 | H18 | 118.6° | 120.0° |
| C13 | N2 | C12 | O5 | 2.6° | 0.0° |
| N2 | C13 | C19 | O4 | 174.3° | 175.0° |
| N2 | C13 | C14 | H19 | 171.3° | 55.0° |
| N2 | C13 | C14 | H20 | 52.6° | 175.0° |
| N2 | C13 | C19 | H31 | 55.1° | 65.0° |
| N2 | C13 | C19 | S1 | 68.3° | 55.0° |
| C12 | N2 | C13 | C19 | 114.3° | 87.3° |
| N2 | C12 | C7 | H8 | 11.3° | 60.0° |
| C12 | N2 | C13 | H18 | 3.9° | 32.6° |
| C25 | C24 | C23 | H29 | 156.0° | 160.9° |
| C25 | C24 | H35 | H36 | 122.8° | 122.5° |
| C24 | C25 | H37 | H38 | 122.8° | 122.3° |
| C24 | C25 | C26 | H39 | 162.0° | 160.8° |
| C13 | C19 | O4 | H31 | 118.5° | 120.0° |
| C13 | C19 | O4 | S1 | 117.5° | 120.0° |
| C19 | C13 | C14 | H19 | 47.3° | 65.1° |
| C19 | C13 | C14 | H20 | 71.4° | 54.9° |
| C13 | C19 | H31 | S1 | 118.5° | 120.0° |
| C19 | C13 | N2 | H42 | 65.7° | 92.7° |
| C13 | C19 | O4 | H44 | 180.0° | 59.9° |
| C13 | C19 | S1 | O7 | 74.0° | 63.4° |
| C13 | C19 | S1 | O9 | 74.0° | 73.4° |
| C13 | C19 | S1 | O8 | 74.0° | 175.0° |
| C8 | C9 | C10 | H11 | 116.9° | 119.9° |
| C9 | C8 | C7 | H8 | 63.5° | 55.0° |
| C9 | C8 | H9 | H10 | 117.6° | 120.0° |
| C8 | C9 | C10 | H12 | 54.0° | 60.0° |
| C8 | C9 | C10 | H13 | 66.0° | 180.0° |
| C8 | C9 | C10 | H14 | 174.0° | 59.9° |
| C8 | C9 | C11 | H15 | 180.0° | 60.0° |
| C8 | C9 | C11 | H16 | 60.0° | 60.0° |
| C8 | C9 | C11 | H17 | 60.0° | 180.0° |
| C10 | C9 | C8 | H9 | 54.0° | 55.0° |
| C10 | C9 | C8 | H10 | 64.5° | 65.0° |
| C9 | C10 | H12 | H13 | 120.0° | 120.0° |
| C9 | C10 | H12 | H14 | 120.0° | 120.0° |
| C9 | C10 | H13 | H14 | 120.0° | 120.1° |
| C10 | C9 | C11 | H15 | 54.7° | 60.0° |
| C10 | C9 | C11 | H16 | 65.3° | 180.0° |
| C10 | C9 | C11 | H17 | 174.7° | 59.9° |
| O5 | C12 | C7 | H8 | 167.5° | 120.0° |
| O5 | C12 | N2 | H42 | 177.3° | 180.0° |
| O4 | C19 | C13 | H18 | 55.7° | 65.0° |
| O4 | C19 | H31 | S1 | 119.3° | 120.0° |
| O4 | C19 | S1 | O7 | 47.3° | 56.6° |
| O4 | C19 | S1 | O9 | 47.3° | 166.6° |
| O4 | C19 | S1 | O8 | 47.3° | 55.0° |
| H1 | N1 | C7 | H8 | 124.3° | 145.0° |
| H2 | C2 | C3 | H4 | 31.2° | 98.3° |
| H2 | C2 | C3 | H5 | 90.7° | 25.3° |
| H3 | C2 | C3 | H4 | 153.1° | 24.3° |
| H3 | C2 | C3 | H5 | 31.2° | 147.9° |
| H4 | C3 | C4 | H30 | 30.5° | 24.5° |
| H5 | C3 | C4 | H30 | 91.4° | 148.2° |
| H6 | C5 | C4 | H30 | 72.6° | 64.5° |
| H7 | C5 | C4 | H30 | 167.8° | 55.5° |
| H8 | C7 | C8 | H9 | 175.8° | 175.0° |
| H8 | C7 | C8 | H10 | 57.3° | 65.0° |
| H9 | C8 | C9 | H11 | 62.8° | 64.9° |
| H10 | C8 | C9 | H11 | 178.7° | 175.1° |
| H11 | C9 | C10 | H12 | 62.8° | 179.9° |
| H11 | C9 | C10 | H13 | 177.1° | 60.1° |
| H11 | C9 | C10 | H14 | 57.1° | 60.0° |
| H11 | C9 | C11 | H15 | 62.3° | 180.0° |
| H11 | C9 | C11 | H16 | 177.7° | 60.0° |
| H11 | C9 | C11 | H17 | 57.7° | 60.0° |
| H12 | C10 | H13 | H14 | 120.0° | 119.9° |
| H15 | C11 | H16 | H17 | 120.0° | 119.9° |
| H18 | C13 | C14 | H19 | 70.3° | 175.0° |
| H18 | C13 | C14 | H20 | 171.0° | 65.0° |
| H18 | C13 | C19 | H31 | 63.5° | 55.0° |
| H18 | C13 | C19 | S1 | 173.1° | 175.0° |
| H18 | C13 | N2 | H42 | 176.1° | 147.3° |
| H19 | C14 | C15 | H21 | 176.9° | 63.5° |
| H20 | C14 | C15 | H21 | 64.4° | 176.4° |
| H21 | C15 | C18 | H25 | 146.3° | 147.9° |
| H21 | C15 | C18 | H26 | 24.7° | 24.2° |
| H22 | C21 | C20 | H23 | 43.6° | 175.8° |
| H22 | C21 | C20 | H24 | 162.6° | 64.2° |
| H22 | C21 | C22 | H33 | 6.6° | 0.0° |
| H22 | C21 | C22 | H34 | 128.1° | 122.4° |
| H22 | C21 | C26 | H39 | 88.1° | 80.5° |
| H25 | C18 | C17 | H27 | 144.5° | 26.3° |
| H25 | C18 | C17 | H28 | 22.6° | 148.2° |
| H26 | C18 | C17 | H27 | 22.9° | 97.4° |
| H26 | C18 | C17 | H28 | 99.0° | 24.5° |
| H27 | C17 | N3 | H43 | 78.5° | 44.1° |
| H28 | C17 | N3 | H43 | 43.4° | 77.9° |
| H29 | C23 | C22 | H33 | 78.9° | 80.4° |
| H29 | C23 | C22 | H34 | 42.6° | 42.1° |
| H29 | C23 | C24 | H35 | 85.0° | 80.3° |
| H29 | C23 | C27 | H40 | 63.2° | 63.3° |
| H29 | C23 | C27 | H41 | 61.7° | 63.3° |
| H29 | C23 | C24 | H36 | 36.9° | 42.0° |
| H31 | C19 | O4 | H44 | 61.5° | 179.9° |
| H31 | C19 | S1 | O7 | 167.3° | 176.6° |
| H31 | C19 | S1 | O9 | 167.3° | 46.6° |
| H31 | C19 | S1 | O8 | 167.3° | 65.0° |
| S1 | C19 | O4 | H44 | 62.5° | 60.0° |
| C19 | S1 | O7 | O9 | 90.0° | 131.6° |
| C19 | S1 | O7 | O8 | 90.0° | 111.7° |
| C19 | S1 | O9 | O8 | 90.0° | 111.7° |
| C19 | S1 | O8 | H32 | 90.0° | 180.0° |
| H35 | C24 | C25 | H37 | 127.0° | 0.0° |
| H35 | C24 | C25 | H38 | 5.1° | 122.3° |
| H37 | C25 | C26 | H39 | 43.0° | 80.4° |
| H37 | C25 | C24 | H36 | 5.1° | 122.4° |
| H39 | C26 | C27 | H40 | 61.2° | 63.3° |
| H39 | C26 | C27 | H41 | 63.6° | 63.3° |
| H39 | C26 | C25 | H38 | 79.0° | 42.0° |
| O7 | S1 | O9 | O8 | 90.0° | 116.7° |
| O7 | S1 | O8 | H32 | 90.0° | 63.9° |
| O9 | S1 | O8 | H32 | 90.0° | 63.9° |
| H36 | C24 | C25 | H38 | 116.8° | 0.1° |
