A1AGU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C27 | C26 | sing | 1.57Å | 1.53Å | |
| C27 | C23 | sing | 1.57Å | 1.53Å | |
| C26 | C25 | sing | 1.53Å | 1.50Å | |
| C26 | C21 | sing | 1.56Å | 1.56Å | |
| C9 | C8 | sing | 1.53Å | 1.52Å | |
| C23 | C24 | sing | 1.53Å | 1.50Å | |
| C23 | C22 | sing | 1.56Å | 1.55Å | |
| C25 | C24 | doub | 1.32Å | 1.32Å | |
| C21 | C22 | sing | 1.55Å | 1.53Å | |
| C21 | C20 | sing | 1.53Å | 1.52Å | |
| C8 | C10 | sing | 1.53Å | 1.52Å | |
| C8 | C7 | sing | 1.53Å | 1.53Å | |
| C20 | N4 | sing | 1.47Å | 1.46Å | |
| C7 | C6 | sing | 1.53Å | 1.53Å | |
| C19 | N4 | sing | 1.47Å | 1.47Å | |
| C19 | C3 | sing | 1.55Å | 1.53Å | |
| N1 | C6 | sing | 1.46Å | 1.45Å | |
| N1 | C5 | sing | 1.35Å | 1.34Å | |
| N4 | C1 | sing | 1.34Å | 1.36Å | |
| C6 | C11 | sing | 1.51Å | 1.53Å | |
| O2 | C5 | sing | 1.35Å | 1.35Å | |
| O2 | C4 | sing | 1.45Å | 1.44Å | |
| C5 | O6 | doub | 1.22Å | 1.21Å | |
| C1 | O1 | doub | 1.21Å | 1.23Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C3 | C4 | sing | 1.53Å | 1.51Å | |
| C3 | C2 | sing | 1.55Å | 1.54Å | |
| C11 | O5 | doub | 1.21Å | 1.23Å | |
| C11 | N2 | sing | 1.35Å | 1.34Å | |
| N2 | C12 | sing | 1.46Å | 1.46Å | |
| O4 | C18 | sing | 1.43Å | 1.43Å | |
| C12 | C18 | sing | 1.53Å | 1.52Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C14 | C17 | sing | 1.55Å | 1.52Å | |
| C14 | C15 | sing | 1.51Å | 1.52Å | |
| C17 | C16 | sing | 1.54Å | 1.52Å | |
| C15 | O3 | doub | 1.21Å | 1.23Å | |
| C15 | N3 | sing | 1.34Å | 1.33Å | |
| C16 | N3 | sing | 1.47Å | 1.46Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C21 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C19 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C23 | H12 | sing | 1.09Å | 1.10Å | |
| C6 | H13 | sing | 1.09Å | 1.10Å | |
| C7 | H14 | sing | 1.09Å | 1.10Å | |
| C7 | H15 | sing | 1.09Å | 1.10Å | |
| C8 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| C9 | H18 | sing | 1.09Å | 1.10Å | |
| C9 | H19 | sing | 1.09Å | 1.10Å | |
| O4 | H20 | sing | 0.97Å | 0.95Å | |
| C3 | H21 | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| C2 | H23 | sing | 1.09Å | 1.10Å | |
| C14 | H24 | sing | 1.09Å | 1.10Å | |
| C17 | H25 | sing | 1.09Å | 1.10Å | |
| C17 | H26 | sing | 1.09Å | 1.10Å | |
| C22 | H27 | sing | 1.09Å | 1.10Å | |
| C22 | H28 | sing | 1.09Å | 1.10Å | |
| C24 | H29 | sing | 1.08Å | 1.08Å | |
| C25 | H31 | sing | 1.08Å | 1.08Å | |
| C26 | H33 | sing | 1.09Å | 1.10Å | |
| C18 | H34 | sing | 1.09Å | 1.10Å | |
| C18 | S1 | sing | 1.81Å | 1.07Å | |
| C20 | H36 | sing | 1.09Å | 1.10Å | |
| C20 | H37 | sing | 1.09Å | 1.10Å | |
| C27 | H38 | sing | 1.09Å | 1.10Å | |
| C27 | H39 | sing | 1.09Å | 1.10Å | |
| C4 | H40 | sing | 1.09Å | 1.10Å | |
| C4 | H41 | sing | 1.09Å | 1.10Å | |
| N1 | H42 | sing | 0.97Å | 1.00Å | |
| N2 | H43 | sing | 0.97Å | 1.00Å | |
| N3 | H44 | sing | 0.97Å | 1.00Å | |
| S1 | O8 | doub | 1.42Å | 20.66Å | |
| S1 | O9 | doub | 1.42Å | 20.66Å | |
| S1 | O7 | sing | 1.52Å | 20.66Å | |
| O7 | H30 | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C26 | C27 | C23 | 93.3° | 93.3° |
| C27 | C26 | C25 | 100.4° | 99.8° |
| C27 | C26 | C21 | 99.8° | 100.4° |
| C27 | C26 | H33 | 115.8° | 117.3° |
| C26 | C27 | H38 | 113.4° | 112.5° |
| C26 | C27 | H39 | 113.4° | 112.6° |
| C27 | C23 | C24 | 99.8° | 99.9° |
| C27 | C23 | C22 | 100.7° | 100.4° |
| C27 | C23 | H12 | 115.8° | 117.3° |
| C23 | C27 | H38 | 113.4° | 112.5° |
| C23 | C27 | H39 | 113.4° | 112.5° |
| C25 | C26 | C21 | 106.9° | 104.1° |
| C26 | C25 | C24 | 107.5° | 108.4° |
| C26 | C25 | H31 | 126.2° | 125.8° |
| C25 | C26 | H33 | 116.4° | 116.3° |
| C26 | C21 | C22 | 102.8° | 103.7° |
| C26 | C21 | C20 | 113.7° | 110.6° |
| C26 | C21 | H6 | 108.6° | 110.7° |
| C21 | C26 | H33 | 115.3° | 116.2° |
| C9 | C8 | C10 | 110.7° | 109.4° |
| C9 | C8 | C7 | 110.2° | 109.5° |
| C9 | C8 | H16 | 108.0° | 109.5° |
| C8 | C9 | H17 | 109.5° | 109.4° |
| C8 | C9 | H18 | 109.5° | 109.5° |
| C8 | C9 | H19 | 109.5° | 109.4° |
| C24 | C23 | C22 | 106.3° | 104.1° |
| C23 | C24 | C25 | 107.6° | 108.4° |
| C24 | C23 | H12 | 116.4° | 116.3° |
| C23 | C24 | H29 | 126.2° | 125.8° |
| C23 | C22 | C21 | 102.9° | 103.6° |
| C22 | C23 | H12 | 115.5° | 116.3° |
| C23 | C22 | H27 | 111.1° | 110.6° |
| C23 | C22 | H28 | 111.1° | 110.6° |
| C25 | C24 | H29 | 126.2° | 125.8° |
| C24 | C25 | H31 | 126.2° | 125.8° |
| C22 | C21 | C20 | 113.3° | 110.6° |
| C22 | C21 | H6 | 109.0° | 110.5° |
| C21 | C22 | H27 | 111.1° | 110.6° |
| C21 | C22 | H28 | 111.1° | 110.6° |
| C21 | C20 | N4 | 112.4° | 109.4° |
| C20 | C21 | H6 | 109.1° | 110.6° |
| C21 | C20 | H36 | 108.7° | 109.5° |
| C21 | C20 | H37 | 108.7° | 109.5° |
| C10 | C8 | C7 | 111.8° | 109.5° |
| C8 | C10 | H1 | 109.5° | 109.5° |
| C8 | C10 | H2 | 109.5° | 109.5° |
| C8 | C10 | H3 | 109.5° | 109.5° |
| C10 | C8 | H16 | 108.0° | 109.4° |
| C8 | C7 | C6 | 115.7° | 109.5° |
| C8 | C7 | H14 | 107.9° | 109.5° |
| C8 | C7 | H15 | 107.9° | 109.5° |
| C7 | C8 | H16 | 107.9° | 109.5° |
| C20 | N4 | C19 | 123.0° | 124.3° |
| C20 | N4 | C1 | 124.3° | 124.3° |
| N4 | C20 | H36 | 108.7° | 109.5° |
| N4 | C20 | H37 | 108.7° | 109.5° |
| C7 | C6 | N1 | 111.3° | 109.5° |
| C7 | C6 | C11 | 109.9° | 109.5° |
| C7 | C6 | H13 | 107.6° | 109.4° |
| C6 | C7 | H14 | 107.9° | 109.4° |
| C6 | C7 | H15 | 107.9° | 109.5° |
| N4 | C19 | C3 | 99.0° | 105.5° |
| C19 | N4 | C1 | 111.0° | 111.3° |
| N4 | C19 | H10 | 112.0° | 110.3° |
| N4 | C19 | H11 | 112.0° | 110.2° |
| C19 | C3 | C4 | 118.4° | 110.9° |
| C19 | C3 | C2 | 102.0° | 101.7° |
| C3 | C19 | H10 | 112.0° | 110.2° |
| C3 | C19 | H11 | 112.0° | 110.2° |
| C19 | C3 | H21 | 107.2° | 111.0° |
| C6 | N1 | C5 | 120.0° | 120.0° |
| N1 | C6 | C11 | 111.6° | 109.5° |
| N1 | C6 | H13 | 108.6° | 109.5° |
| C6 | N1 | H42 | 120.0° | 120.0° |
| N1 | C5 | O2 | 110.8° | 120.0° |
| N1 | C5 | O6 | 124.9° | 120.0° |
| C5 | N1 | H42 | 120.0° | 120.0° |
| N4 | C1 | O1 | 126.1° | 124.9° |
| N4 | C1 | C2 | 106.9° | 110.1° |
| C6 | C11 | O5 | 120.3° | 120.0° |
| C6 | C11 | N2 | 116.5° | 120.0° |
| C11 | C6 | H13 | 107.6° | 109.4° |
| C5 | O2 | C4 | 116.6° | 116.9° |
| O2 | C5 | O6 | 124.3° | 120.0° |
| O2 | C4 | C3 | 110.0° | 109.4° |
| O2 | C4 | H40 | 109.3° | 109.5° |
| O2 | C4 | H41 | 109.3° | 109.5° |
| O1 | C1 | C2 | 127.0° | 125.0° |
| C1 | C2 | C3 | 103.7° | 104.2° |
| C1 | C2 | H22 | 110.9° | 110.5° |
| C1 | C2 | H23 | 110.9° | 110.6° |
| C4 | C3 | C2 | 114.2° | 111.0° |
| C4 | C3 | H21 | 107.4° | 110.9° |
| C3 | C4 | H40 | 109.4° | 109.5° |
| C3 | C4 | H41 | 109.3° | 109.5° |
| C2 | C3 | H21 | 107.1° | 111.0° |
| C3 | C2 | H22 | 110.9° | 110.5° |
| C3 | C2 | H23 | 110.9° | 110.5° |
| O5 | C11 | N2 | 123.1° | 119.9° |
| C11 | N2 | C12 | 123.7° | 120.0° |
| C11 | N2 | H43 | 118.1° | 119.9° |
| N2 | C12 | C18 | 110.3° | 109.5° |
| N2 | C12 | C13 | 109.8° | 109.4° |
| N2 | C12 | H7 | 108.7° | 109.5° |
| C12 | N2 | H43 | 118.2° | 120.0° |
| O4 | C18 | C12 | 111.6° | 109.5° |
| C18 | O4 | H20 | 109.5° | 114.0° |
| O4 | C18 | H34 | 108.1° | 109.5° |
| O4 | C18 | S1 | 107.9° | 109.5° |
| C18 | C12 | C13 | 112.0° | 109.5° |
| C18 | C12 | H7 | 108.0° | 109.5° |
| C12 | C18 | H34 | 107.0° | 109.4° |
| C12 | C18 | S1 | 107.9° | 109.4° |
| C12 | C13 | C14 | 112.7° | 109.5° |
| C12 | C13 | H4 | 108.7° | 109.5° |
| C12 | C13 | H5 | 108.7° | 109.5° |
| C13 | C12 | H7 | 107.9° | 109.5° |
| C13 | C14 | C17 | 115.4° | 110.5° |
| C13 | C14 | C15 | 113.2° | 110.5° |
| C14 | C13 | H4 | 108.6° | 109.4° |
| C14 | C13 | H5 | 108.6° | 109.5° |
| C13 | C14 | H24 | 108.4° | 110.4° |
| C17 | C14 | C15 | 102.7° | 104.2° |
| C14 | C17 | C16 | 103.6° | 101.7° |
| C17 | C14 | H24 | 108.4° | 110.6° |
| C14 | C17 | H25 | 110.9° | 110.9° |
| C14 | C17 | H26 | 110.9° | 111.0° |
| C14 | C15 | O3 | 125.5° | 125.0° |
| C14 | C15 | N3 | 108.6° | 110.1° |
| C15 | C14 | H24 | 108.5° | 110.5° |
| C17 | C16 | N3 | 101.9° | 105.4° |
| C17 | C16 | H8 | 111.3° | 110.6° |
| C17 | C16 | H9 | 111.3° | 110.0° |
| C16 | C17 | H25 | 110.9° | 111.0° |
| C16 | C17 | H26 | 110.9° | 111.0° |
| O3 | C15 | N3 | 126.0° | 124.9° |
| C15 | N3 | C16 | 113.0° | 111.3° |
| C15 | N3 | H44 | 123.5° | 124.3° |
| N3 | C16 | H8 | 111.3° | 110.2° |
| N3 | C16 | H9 | 111.3° | 110.2° |
| C16 | N3 | H44 | 123.5° | 124.4° |
| H1 | C10 | H2 | 109.5° | 109.4° |
| H1 | C10 | H3 | 109.4° | 109.5° |
| H2 | C10 | H3 | 109.5° | 109.4° |
| H4 | C13 | H5 | 109.5° | 109.4° |
| H8 | C16 | H9 | 109.5° | 110.2° |
| H10 | C19 | H11 | 109.5° | 110.3° |
| H14 | C7 | H15 | 109.5° | 109.4° |
| H17 | C9 | H18 | 109.5° | 109.5° |
| H17 | C9 | H19 | 109.5° | 109.5° |
| H18 | C9 | H19 | 109.5° | 109.5° |
| H22 | C2 | H23 | 109.5° | 110.5° |
| H25 | C17 | H26 | 109.5° | 110.9° |
| H27 | C22 | H28 | 109.4° | 110.7° |
| H34 | C18 | S1 | 114.5° | 109.5° |
| C18 | S1 | O8 | 166.9° | 110.6° |
| C18 | S1 | O9 | 166.9° | 110.5° |
| C18 | S1 | O7 | 166.9° | 104.5° |
| H36 | C20 | H37 | 109.5° | 109.5° |
| H38 | C27 | H39 | 109.4° | 112.2° |
| H40 | C4 | H41 | 109.5° | 109.5° |
| O8 | S1 | O9 | 0.0° | 121.0° |
| O8 | S1 | O7 | 0.0° | 104.3° |
| O9 | S1 | O7 | 0.0° | 104.3° |
| S1 | O7 | H30 | 90.0° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C26 | C27 | C23 | H38 | 117.2° | 116.0° |
| C26 | C27 | C23 | H39 | 117.2° | 116.1° |
| C27 | C26 | C25 | C21 | 103.7° | 103.5° |
| C27 | C26 | C25 | H33 | 125.8° | 127.3° |
| C27 | C26 | C21 | H33 | 124.8° | 127.7° |
| C26 | C27 | C23 | C24 | 50.7° | 49.4° |
| C26 | C27 | C23 | C22 | 58.2° | 57.0° |
| C27 | C26 | C25 | C24 | 33.1° | 33.4° |
| C27 | C26 | C21 | C22 | 38.4° | 36.3° |
| C27 | C26 | C21 | C20 | 161.3° | 154.9° |
| C27 | C26 | C21 | H6 | 77.0° | 82.2° |
| C26 | C27 | C23 | H12 | 176.5° | 176.0° |
| C27 | C26 | C25 | H31 | 146.8° | 146.6° |
| C26 | C27 | H38 | H39 | 127.6° | 128.2° |
| C23 | C27 | C26 | C25 | 50.4° | 49.4° |
| C23 | C27 | C26 | C21 | 59.0° | 57.0° |
| C27 | C23 | C24 | C22 | 104.3° | 103.5° |
| C27 | C23 | C24 | H12 | 125.4° | 127.3° |
| C27 | C23 | C22 | H12 | 125.6° | 127.7° |
| C27 | C23 | C24 | C25 | 34.5° | 33.3° |
| C27 | C23 | C22 | C21 | 35.4° | 36.4° |
| C27 | C23 | C22 | H27 | 83.5° | 154.9° |
| C27 | C23 | C22 | H28 | 154.4° | 82.2° |
| C27 | C23 | C24 | H29 | 145.5° | 146.6° |
| C23 | C27 | C26 | H33 | 176.7° | 176.0° |
| C23 | C27 | H38 | H39 | 127.6° | 128.0° |
| C25 | C26 | C21 | H33 | 131.2° | 129.3° |
| C26 | C25 | C24 | C23 | 0.9° | 0.0° |
| C26 | C25 | C24 | H31 | 180.0° | 180.0° |
| C25 | C26 | C21 | C22 | 65.6° | 66.7° |
| C25 | C26 | C21 | C20 | 57.3° | 51.9° |
| C25 | C26 | C21 | H6 | 179.0° | 174.8° |
| C26 | C25 | C24 | H29 | 179.1° | 179.9° |
| C25 | C26 | C27 | H38 | 167.6° | 66.6° |
| C25 | C26 | C27 | H39 | 66.8° | 165.5° |
| C26 | C21 | C22 | C23 | 1.8° | 0.0° |
| C21 | C26 | C25 | C24 | 70.5° | 70.1° |
| C26 | C21 | C22 | C20 | 123.2° | 118.5° |
| C26 | C21 | C22 | H6 | 115.2° | 118.7° |
| C26 | C21 | C20 | H6 | 121.4° | 123.0° |
| C26 | C21 | C20 | N4 | 172.7° | 179.3° |
| C26 | C21 | C22 | H27 | 120.8° | 118.6° |
| C26 | C21 | C22 | H28 | 117.2° | 118.5° |
| C21 | C26 | C25 | H31 | 109.5° | 109.9° |
| C26 | C21 | C20 | H36 | 66.9° | 60.7° |
| C26 | C21 | C20 | H37 | 52.2° | 59.4° |
| C21 | C26 | C27 | H38 | 58.3° | 173.0° |
| C21 | C26 | C27 | H39 | 176.2° | 59.0° |
| C9 | C8 | C10 | C7 | 123.3° | 120.0° |
| C9 | C8 | C10 | H16 | 118.1° | 120.0° |
| C9 | C8 | C7 | H16 | 117.7° | 120.1° |
| C9 | C8 | C7 | C6 | 176.9° | 65.9° |
| C9 | C8 | C10 | H1 | 180.0° | 180.0° |
| C9 | C8 | C10 | H2 | 60.0° | 60.0° |
| C9 | C8 | C10 | H3 | 60.0° | 60.0° |
| C9 | C8 | C7 | H14 | 62.2° | 54.0° |
| C9 | C8 | C7 | H15 | 56.0° | 174.0° |
| C8 | C9 | H17 | H18 | 120.0° | 120.0° |
| C8 | C9 | H17 | H19 | 120.0° | 120.0° |
| C8 | C9 | H18 | H19 | 120.0° | 120.0° |
| C24 | C23 | C22 | H12 | 130.8° | 129.3° |
| C23 | C24 | C25 | H29 | 180.0° | 179.9° |
| C24 | C23 | C22 | C21 | 68.2° | 66.7° |
| C24 | C23 | C22 | H27 | 172.8° | 51.8° |
| C24 | C23 | C22 | H28 | 50.7° | 174.8° |
| C23 | C24 | C25 | H31 | 179.2° | 179.9° |
| C24 | C23 | C27 | H38 | 167.9° | 66.6° |
| C24 | C23 | C27 | H39 | 66.5° | 165.5° |
| C22 | C23 | C24 | C25 | 69.9° | 70.1° |
| C23 | C22 | C21 | H27 | 119.0° | 118.5° |
| C23 | C22 | C21 | H28 | 119.0° | 118.5° |
| C23 | C22 | C21 | C20 | 125.0° | 118.5° |
| C23 | C22 | C21 | H6 | 113.4° | 118.7° |
| C23 | C22 | H27 | H28 | 123.1° | 122.9° |
| C22 | C23 | C24 | H29 | 110.1° | 110.0° |
| C22 | C23 | C27 | H38 | 59.1° | 173.1° |
| C22 | C23 | C27 | H39 | 175.4° | 59.1° |
| C25 | C24 | C23 | H12 | 159.9° | 160.6° |
| C24 | C25 | C26 | H33 | 159.0° | 160.6° |
| C22 | C21 | C20 | H6 | 121.6° | 122.8° |
| C22 | C21 | C20 | N4 | 70.4° | 66.5° |
| C21 | C22 | C23 | H12 | 161.0° | 164.0° |
| C21 | C22 | H27 | H28 | 123.0° | 122.9° |
| C22 | C21 | C26 | H33 | 163.2° | 164.0° |
| C22 | C21 | C20 | H36 | 50.0° | 53.5° |
| C22 | C21 | C20 | H37 | 169.2° | 173.6° |
| C21 | C20 | N4 | H36 | 120.4° | 120.0° |
| C21 | C20 | N4 | H37 | 120.4° | 120.0° |
| C21 | C20 | N4 | C19 | 54.0° | 90.0° |
| C21 | C20 | N4 | C1 | 109.9° | 90.1° |
| C20 | C21 | C22 | H27 | 116.1° | 0.0° |
| C20 | C21 | C22 | H28 | 6.0° | 123.0° |
| C20 | C21 | C26 | H33 | 73.9° | 77.4° |
| C21 | C20 | H36 | H37 | 118.6° | 120.0° |
| C10 | C8 | C7 | H16 | 118.7° | 119.9° |
| C10 | C8 | C7 | C6 | 59.5° | 174.1° |
| C8 | C10 | H1 | H2 | 120.0° | 120.0° |
| C8 | C10 | H1 | H3 | 120.0° | 120.0° |
| C8 | C10 | H2 | H3 | 120.0° | 120.0° |
| C10 | C8 | C7 | H14 | 61.4° | 65.9° |
| C10 | C8 | C7 | H15 | 179.6° | 54.0° |
| C10 | C8 | C9 | H17 | 180.0° | 55.7° |
| C10 | C8 | C9 | H18 | 60.0° | 64.3° |
| C10 | C8 | C9 | H19 | 60.0° | 175.7° |
| C8 | C7 | C6 | H14 | 120.9° | 120.0° |
| C8 | C7 | C6 | H15 | 120.9° | 120.1° |
| C8 | C7 | C6 | N1 | 61.4° | 176.3° |
| C8 | C7 | C6 | C11 | 174.5° | 63.7° |
| C7 | C8 | C10 | H1 | 56.6° | 60.0° |
| C7 | C8 | C10 | H2 | 176.7° | 180.0° |
| C7 | C8 | C10 | H3 | 63.3° | 60.0° |
| C8 | C7 | C6 | H13 | 57.5° | 56.2° |
| C8 | C7 | H14 | H15 | 117.2° | 120.0° |
| C7 | C8 | C9 | H17 | 55.7° | 64.3° |
| C7 | C8 | C9 | H18 | 64.3° | 175.7° |
| C7 | C8 | C9 | H19 | 175.7° | 55.7° |
| C20 | N4 | C19 | C1 | 165.9° | 179.9° |
| C20 | N4 | C19 | C3 | 155.6° | 162.9° |
| C20 | N4 | C1 | O1 | 5.7° | 0.5° |
| C20 | N4 | C1 | C2 | 174.1° | 179.5° |
| N4 | C20 | C21 | H6 | 51.2° | 56.3° |
| C20 | N4 | C19 | H10 | 37.4° | 43.9° |
| C20 | N4 | C19 | H11 | 86.1° | 78.1° |
| N4 | C20 | H36 | H37 | 118.7° | 120.0° |
| C7 | C6 | N1 | C11 | 123.2° | 120.0° |
| C7 | C6 | N1 | H13 | 118.3° | 120.0° |
| C7 | C6 | N1 | C5 | 179.8° | 88.9° |
| C7 | C6 | C11 | H13 | 117.0° | 119.9° |
| C7 | C6 | C11 | O5 | 74.3° | 99.4° |
| C7 | C6 | C11 | N2 | 105.4° | 80.5° |
| C6 | C7 | H14 | H15 | 117.2° | 119.9° |
| C6 | C7 | C8 | H16 | 59.2° | 54.1° |
| C7 | C6 | N1 | H42 | 0.2° | 91.2° |
| N4 | C19 | C3 | H10 | 118.3° | 119.0° |
| N4 | C19 | C3 | H11 | 118.3° | 119.0° |
| C19 | N4 | C1 | O1 | 159.9° | 179.6° |
| C19 | N4 | C1 | C2 | 20.3° | 0.4° |
| N4 | C19 | C3 | C4 | 165.7° | 92.7° |
| N4 | C19 | C3 | C2 | 39.5° | 25.4° |
| N4 | C19 | H10 | H11 | 124.9° | 122.0° |
| N4 | C19 | C3 | H21 | 72.8° | 143.5° |
| C19 | N4 | C20 | H36 | 174.5° | 30.0° |
| C19 | N4 | C20 | H37 | 66.4° | 150.0° |
| C3 | C19 | N4 | C1 | 38.5° | 17.0° |
| C19 | C3 | C4 | O2 | 41.1° | 175.0° |
| C19 | C3 | C2 | C1 | 29.5° | 24.8° |
| C19 | C3 | C4 | C2 | 120.1° | 112.3° |
| C19 | C3 | C4 | H21 | 121.4° | 123.8° |
| C19 | C3 | C2 | H21 | 112.4° | 118.1° |
| C3 | C19 | H10 | H11 | 124.8° | 121.9° |
| C19 | C3 | C2 | H22 | 89.6° | 93.9° |
| C19 | C3 | C2 | H23 | 148.6° | 143.6° |
| C19 | C3 | C4 | H40 | 161.2° | 55.1° |
| C19 | C3 | C4 | H41 | 79.0° | 65.0° |
| C6 | N1 | C5 | H42 | 180.0° | 179.9° |
| N1 | C6 | C11 | H13 | 119.1° | 120.1° |
| C6 | N1 | C5 | O2 | 172.0° | 175.0° |
| C6 | N1 | C5 | O6 | 9.5° | 4.9° |
| N1 | C6 | C11 | O5 | 49.7° | 20.6° |
| N1 | C6 | C11 | N2 | 130.6° | 159.4° |
| N1 | C6 | C7 | H14 | 177.7° | 56.2° |
| N1 | C6 | C7 | H15 | 59.5° | 63.7° |
| C5 | N1 | C6 | C11 | 57.0° | 151.1° |
| N1 | C5 | O2 | O6 | 178.6° | 179.9° |
| N1 | C5 | O2 | C4 | 162.6° | 180.0° |
| C5 | N1 | C6 | H13 | 61.5° | 31.1° |
| N4 | C1 | O1 | C2 | 179.8° | 179.9° |
| N4 | C1 | C2 | C3 | 6.9° | 16.3° |
| C1 | N4 | C19 | H10 | 156.8° | 136.0° |
| C1 | N4 | C19 | H11 | 79.8° | 102.0° |
| N4 | C1 | C2 | H22 | 112.2° | 102.4° |
| N4 | C1 | C2 | H23 | 126.0° | 135.0° |
| C1 | N4 | C20 | H36 | 10.5° | 149.9° |
| C1 | N4 | C20 | H37 | 129.6° | 29.9° |
| C6 | C11 | O5 | N2 | 179.7° | 180.0° |
| C6 | C11 | N2 | C12 | 177.2° | 175.3° |
| C11 | C6 | C7 | H14 | 53.6° | 176.3° |
| C11 | C6 | C7 | H15 | 64.6° | 56.4° |
| C11 | C6 | N1 | H42 | 123.0° | 28.8° |
| C6 | C11 | N2 | H43 | 2.8° | 4.7° |
| C5 | O2 | C4 | C3 | 123.0° | 180.0° |
| C5 | O2 | C4 | H40 | 2.9° | 60.0° |
| C5 | O2 | C4 | H41 | 116.9° | 60.0° |
| O2 | C5 | N1 | H42 | 8.0° | 5.1° |
| C4 | O2 | C5 | O6 | 18.8° | 0.1° |
| O2 | C4 | C3 | H40 | 120.1° | 120.0° |
| O2 | C4 | C3 | H41 | 120.1° | 120.0° |
| O2 | C4 | C3 | C2 | 161.2° | 72.6° |
| O2 | C4 | C3 | H21 | 80.3° | 51.2° |
| O2 | C4 | H40 | H41 | 119.7° | 120.0° |
| O6 | C5 | N1 | H42 | 170.5° | 175.0° |
| O1 | C1 | C2 | C3 | 172.9° | 163.8° |
| O1 | C1 | C2 | H22 | 68.0° | 77.6° |
| O1 | C1 | C2 | H23 | 53.8° | 45.0° |
| C1 | C2 | C3 | C4 | 158.4° | 93.3° |
| C1 | C2 | C3 | H22 | 119.1° | 118.7° |
| C1 | C2 | C3 | H23 | 119.1° | 118.8° |
| C1 | C2 | C3 | H21 | 82.8° | 142.9° |
| C1 | C2 | H22 | H23 | 122.7° | 122.7° |
| C4 | C3 | C2 | H21 | 118.7° | 123.8° |
| C4 | C3 | C19 | H10 | 76.0° | 26.3° |
| C4 | C3 | C19 | H11 | 47.4° | 148.3° |
| C4 | C3 | C2 | H22 | 39.3° | 148.1° |
| C4 | C3 | C2 | H23 | 82.5° | 25.5° |
| C3 | C4 | H40 | H41 | 119.8° | 120.1° |
| C2 | C3 | C19 | H10 | 157.8° | 144.4° |
| C2 | C3 | C19 | H11 | 78.8° | 93.6° |
| C3 | C2 | H22 | H23 | 122.6° | 122.5° |
| C2 | C3 | C4 | H40 | 78.8° | 167.4° |
| C2 | C3 | C4 | H41 | 41.1° | 47.3° |
| O5 | C11 | N2 | C12 | 3.0° | 4.7° |
| O5 | C11 | C6 | H13 | 168.7° | 140.6° |
| O5 | C11 | N2 | H43 | 176.9° | 175.3° |
| C11 | N2 | C12 | H43 | 180.0° | 180.0° |
| C11 | N2 | C12 | C18 | 116.4° | 82.7° |
| C11 | N2 | C12 | C13 | 119.7° | 157.3° |
| C11 | N2 | C12 | H7 | 1.9° | 37.3° |
| N2 | C11 | C6 | H13 | 11.5° | 39.4° |
| N2 | C12 | C18 | O4 | 64.6° | 66.6° |
| N2 | C12 | C18 | C13 | 122.6° | 120.0° |
| N2 | C12 | C18 | H7 | 118.7° | 120.0° |
| N2 | C12 | C13 | H7 | 118.3° | 120.0° |
| N2 | C12 | C13 | C14 | 66.1° | 68.7° |
| N2 | C12 | C13 | H4 | 54.4° | 51.3° |
| N2 | C12 | C13 | H5 | 173.4° | 171.3° |
| N2 | C12 | C18 | H34 | 177.4° | 53.3° |
| N2 | C12 | C18 | S1 | 53.8° | 173.3° |
| O4 | C18 | C12 | H34 | 118.0° | 120.0° |
| O4 | C18 | C12 | S1 | 118.3° | 120.0° |
| O4 | C18 | C12 | C13 | 172.8° | 53.3° |
| O4 | C18 | C12 | H7 | 54.1° | 173.4° |
| O4 | C18 | H34 | S1 | 120.2° | 120.1° |
| O4 | C18 | S1 | O8 | 125.8° | 61.3° |
| O4 | C18 | S1 | O9 | 125.8° | 75.4° |
| O4 | C18 | S1 | O7 | 125.8° | 173.0° |
| C18 | C12 | C13 | H7 | 118.7° | 120.0° |
| C18 | C12 | C13 | C14 | 170.9° | 171.3° |
| C18 | C12 | C13 | H4 | 68.6° | 68.7° |
| C18 | C12 | C13 | H5 | 50.5° | 51.3° |
| C12 | C18 | O4 | H20 | 180.0° | 60.0° |
| C12 | C18 | H34 | S1 | 119.5° | 120.0° |
| C18 | C12 | N2 | H43 | 63.6° | 97.3° |
| C12 | C18 | S1 | O8 | 5.1° | 58.7° |
| C12 | C18 | S1 | O9 | 5.1° | 164.6° |
| C12 | C18 | S1 | O7 | 5.1° | 53.0° |
| C12 | C13 | C14 | H4 | 120.5° | 120.1° |
| C12 | C13 | C14 | H5 | 120.5° | 120.1° |
| C12 | C13 | C14 | C17 | 65.4° | 175.0° |
| C12 | C13 | C14 | C15 | 176.8° | 70.2° |
| C12 | C13 | H4 | H5 | 118.6° | 120.0° |
| C12 | C13 | C14 | H24 | 56.3° | 52.3° |
| C13 | C12 | C18 | H34 | 54.8° | 173.3° |
| C13 | C12 | C18 | S1 | 68.9° | 66.7° |
| C13 | C12 | N2 | H43 | 60.3° | 22.7° |
| C13 | C14 | C17 | C15 | 123.6° | 118.7° |
| C13 | C14 | C17 | H24 | 121.7° | 122.6° |
| C13 | C14 | C15 | H24 | 120.4° | 122.5° |
| C13 | C14 | C17 | C16 | 151.6° | 93.9° |
| C13 | C14 | C15 | O3 | 42.2° | 77.6° |
| C13 | C14 | C15 | N3 | 139.3° | 102.7° |
| C14 | C13 | H4 | H5 | 118.5° | 119.9° |
| C14 | C13 | C12 | H7 | 52.2° | 51.2° |
| C13 | C14 | C17 | H25 | 32.5° | 148.0° |
| C13 | C14 | C17 | H26 | 89.3° | 24.2° |
| C17 | C14 | C15 | H24 | 114.6° | 118.8° |
| C14 | C17 | C16 | H25 | 119.1° | 118.1° |
| C14 | C17 | C16 | H26 | 119.1° | 118.1° |
| C17 | C14 | C15 | O3 | 167.2° | 163.7° |
| C17 | C14 | C15 | N3 | 14.3° | 16.0° |
| C14 | C17 | C16 | N3 | 31.2° | 25.6° |
| C17 | C14 | C13 | H4 | 174.1° | 65.0° |
| C17 | C14 | C13 | H5 | 55.1° | 54.9° |
| C14 | C17 | C16 | H8 | 150.0° | 93.5° |
| C14 | C17 | C16 | H9 | 87.5° | 144.5° |
| C14 | C17 | H25 | H26 | 122.7° | 123.8° |
| C15 | C14 | C17 | C16 | 28.0° | 24.8° |
| C14 | C15 | O3 | N3 | 178.2° | 179.7° |
| C14 | C15 | N3 | C16 | 6.2° | 0.8° |
| C15 | C14 | C13 | H4 | 56.3° | 49.9° |
| C15 | C14 | C13 | H5 | 62.8° | 169.7° |
| C15 | C14 | C17 | H25 | 91.0° | 93.3° |
| C15 | C14 | C17 | H26 | 147.1° | 142.9° |
| C14 | C15 | N3 | H44 | 173.7° | 179.4° |
| C17 | C16 | N3 | C15 | 24.1° | 17.4° |
| C17 | C16 | N3 | H8 | 118.8° | 119.4° |
| C17 | C16 | N3 | H9 | 118.8° | 118.7° |
| C17 | C16 | H8 | H9 | 123.5° | 121.9° |
| C16 | C17 | C14 | H24 | 86.7° | 143.5° |
| C16 | C17 | H25 | H26 | 122.7° | 123.8° |
| C17 | C16 | N3 | H44 | 155.8° | 162.8° |
| O3 | C15 | N3 | C16 | 172.2° | 179.5° |
| O3 | C15 | C14 | H24 | 78.2° | 44.9° |
| O3 | C15 | N3 | H44 | 7.8° | 0.3° |
| C15 | N3 | C16 | H44 | 180.0° | 179.8° |
| C15 | N3 | C16 | H8 | 142.9° | 102.0° |
| C15 | N3 | C16 | H9 | 94.6° | 136.1° |
| N3 | C15 | C14 | H24 | 100.3° | 134.8° |
| N3 | C16 | H8 | H9 | 123.5° | 121.9° |
| N3 | C16 | C17 | H25 | 87.8° | 92.5° |
| N3 | C16 | C17 | H26 | 150.3° | 143.7° |
| H1 | C10 | H2 | H3 | 120.0° | 120.0° |
| H1 | C10 | C8 | H16 | 61.9° | 60.0° |
| H2 | C10 | C8 | H16 | 58.1° | 60.0° |
| H3 | C10 | C8 | H16 | 178.1° | 180.0° |
| H4 | C13 | C12 | H7 | 172.7° | 171.3° |
| H4 | C13 | C14 | H24 | 64.2° | 172.4° |
| H5 | C13 | C12 | H7 | 68.3° | 68.8° |
| H5 | C13 | C14 | H24 | 176.8° | 67.7° |
| H6 | C21 | C22 | H27 | 5.6° | 122.8° |
| H6 | C21 | C22 | H28 | 127.7° | 0.2° |
| H6 | C21 | C26 | H33 | 47.8° | 45.5° |
| H6 | C21 | C20 | H36 | 171.6° | 176.3° |
| H6 | C21 | C20 | H37 | 69.2° | 63.6° |
| H7 | C12 | C18 | H34 | 63.9° | 66.7° |
| H7 | C12 | C18 | S1 | 172.5° | 53.3° |
| H7 | C12 | N2 | H43 | 178.1° | 142.7° |
| H8 | C16 | C17 | H25 | 31.0° | 148.4° |
| H8 | C16 | C17 | H26 | 90.9° | 24.6° |
| H8 | C16 | N3 | H44 | 37.0° | 77.8° |
| H9 | C16 | C17 | H25 | 153.4° | 26.4° |
| H9 | C16 | C17 | H26 | 31.5° | 97.4° |
| H9 | C16 | N3 | H44 | 85.4° | 44.1° |
| H10 | C19 | C3 | H21 | 45.5° | 97.4° |
| H11 | C19 | C3 | H21 | 168.9° | 24.5° |
| H12 | C23 | C22 | H27 | 42.1° | 77.4° |
| H12 | C23 | C22 | H28 | 80.0° | 45.5° |
| H12 | C23 | C24 | H29 | 20.1° | 19.3° |
| H12 | C23 | C27 | H38 | 66.3° | 60.0° |
| H12 | C23 | C27 | H39 | 59.3° | 67.9° |
| H13 | C6 | C7 | H14 | 63.4° | 63.8° |
| H13 | C6 | C7 | H15 | 178.4° | 176.3° |
| H13 | C6 | N1 | H42 | 118.5° | 148.8° |
| H14 | C7 | C8 | H16 | 179.9° | 174.1° |
| H15 | C7 | C8 | H16 | 61.7° | 65.9° |
| H16 | C8 | C9 | H17 | 61.9° | 175.6° |
| H16 | C8 | C9 | H18 | 178.1° | 55.6° |
| H16 | C8 | C9 | H19 | 58.1° | 64.4° |
| H17 | C9 | H18 | H19 | 120.0° | 120.0° |
| H20 | O4 | C18 | H34 | 62.7° | 60.0° |
| H20 | O4 | C18 | S1 | 61.7° | 179.9° |
| H21 | C3 | C2 | H22 | 158.0° | 24.2° |
| H21 | C3 | C2 | H23 | 36.2° | 98.3° |
| H21 | C3 | C4 | H40 | 39.8° | 68.7° |
| H21 | C3 | C4 | H41 | 159.6° | 171.2° |
| H24 | C14 | C17 | H25 | 154.3° | 25.4° |
| H24 | C14 | C17 | H26 | 32.4° | 98.4° |
| H29 | C24 | C25 | H31 | 0.9° | 0.0° |
| H31 | C25 | C26 | H33 | 21.0° | 19.3° |
| H33 | C26 | C27 | H38 | 66.1° | 60.0° |
| H33 | C26 | C27 | H39 | 59.4° | 67.9° |
| H34 | C18 | S1 | O8 | 113.9° | 178.7° |
| H34 | C18 | S1 | O9 | 113.9° | 44.6° |
| H34 | C18 | S1 | O7 | 113.9° | 67.0° |
| C18 | S1 | O8 | O9 | 90.0° | 131.5° |
| C18 | S1 | O8 | O7 | 90.0° | 111.8° |
| C18 | S1 | O9 | O7 | 90.0° | 111.7° |
| C18 | S1 | O7 | H30 | 90.0° | 179.9° |
| O8 | S1 | O9 | O7 | 90.0° | 116.8° |
| O8 | S1 | O7 | H30 | 90.0° | 63.8° |
| O9 | S1 | O7 | H30 | 90.0° | 64.0° |
