A1AGG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C12 | doub | 1.21Å | 1.23Å | |
| C12 | C13 | sing | 1.52Å | 1.50Å | |
| C12 | N1 | sing | 1.34Å | 1.35Å | |
| C13 | C14 | sing | 1.55Å | 1.51Å | |
| O4 | C24 | doub | 1.21Å | 1.24Å | |
| C14 | C3 | sing | 1.54Å | 1.54Å | |
| N1 | C4 | sing | 1.46Å | 1.45Å | |
| N1 | C3 | sing | 1.47Å | 1.47Å | |
| C24 | N4 | sing | 1.34Å | 1.33Å | |
| C24 | C23 | sing | 1.51Å | 1.52Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| N4 | C25 | sing | 1.47Å | 1.46Å | |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| C2 | O2 | sing | 1.45Å | 1.45Å | |
| O1 | C1 | doub | 1.22Å | 1.22Å | |
| C1 | O2 | sing | 1.35Å | 1.35Å | |
| C1 | N2 | sing | 1.35Å | 1.35Å | |
| C23 | C22 | sing | 1.53Å | 1.53Å | |
| C23 | C26 | sing | 1.55Å | 1.53Å | |
| C25 | C26 | sing | 1.55Å | 1.53Å | |
| C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.50Å | |
| C6 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C17 | sing | 1.53Å | 1.51Å | |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C21 | sing | 1.53Å | 1.54Å | |
| 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 | 1.34Å | |
| C17 | C16 | sing | 1.53Å | 1.52Å | |
| C17 | C18 | sing | 1.53Å | 1.54Å | |
| C21 | C27 | sing | 1.53Å | 1.51Å | |
| C20 | O6 | doub | 1.21Å | 1.23Å | |
| C27 | O5 | sing | 1.43Å | 1.42Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C18 | H20 | sing | 1.09Å | 1.10Å | |
| C19 | H21 | sing | 1.09Å | 1.10Å | |
| C19 | H22 | sing | 1.09Å | 1.10Å | |
| C19 | H23 | sing | 1.09Å | 1.10Å | |
| C21 | H24 | sing | 1.09Å | 1.10Å | |
| C22 | H25 | sing | 1.09Å | 1.10Å | |
| C22 | H26 | sing | 1.09Å | 1.10Å | |
| C23 | H27 | sing | 1.09Å | 1.10Å | |
| C25 | H28 | sing | 1.09Å | 1.10Å | |
| C25 | H29 | sing | 1.09Å | 1.10Å | |
| C26 | H30 | sing | 1.09Å | 1.10Å | |
| C26 | H31 | sing | 1.09Å | 1.10Å | |
| C27 | H32 | sing | 1.09Å | 1.10Å | |
| C27 | S1 | sing | 1.81Å | 1.07Å | |
| C7 | H34 | sing | 1.08Å | 1.08Å | |
| C8 | H35 | sing | 1.08Å | 1.08Å | |
| C9 | H36 | sing | 1.08Å | 1.08Å | |
| N2 | H37 | sing | 0.97Å | 1.00Å | |
| N3 | H38 | sing | 0.97Å | 1.00Å | |
| N4 | H39 | sing | 0.97Å | 1.00Å | |
| O5 | H40 | sing | 0.97Å | 0.95Å | |
| S1 | O7 | doub | 1.42Å | 34.25Å | |
| S1 | O9 | sing | 1.52Å | 34.25Å | |
| S1 | O8 | doub | 1.42Å | 34.25Å | |
| O9 | H33 | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C12 | C13 | 125.8° | 124.9° |
| O3 | C12 | N1 | 126.7° | 125.0° |
| C13 | C12 | N1 | 107.3° | 110.1° |
| C12 | C13 | C14 | 103.3° | 104.2° |
| C12 | C13 | H10 | 111.0° | 110.5° |
| C12 | C13 | H11 | 111.0° | 110.5° |
| C12 | N1 | C4 | 123.5° | 124.3° |
| C12 | N1 | C3 | 113.9° | 111.3° |
| C13 | C14 | C3 | 104.4° | 101.7° |
| C14 | C13 | H10 | 111.0° | 110.5° |
| C14 | C13 | H11 | 111.0° | 110.5° |
| C13 | C14 | H12 | 110.7° | 111.0° |
| C13 | C14 | H13 | 110.8° | 111.0° |
| O4 | C24 | N4 | 125.8° | 124.9° |
| O4 | C24 | C23 | 125.9° | 125.0° |
| C14 | C3 | N1 | 102.1° | 105.6° |
| C14 | C3 | C2 | 111.7° | 110.2° |
| C14 | C3 | H3 | 109.5° | 110.2° |
| C3 | C14 | H12 | 110.7° | 111.0° |
| C3 | C14 | H13 | 110.7° | 110.9° |
| C4 | N1 | C3 | 122.6° | 124.3° |
| N1 | C4 | C5 | 111.2° | 109.5° |
| N1 | C4 | H4 | 109.0° | 109.5° |
| N1 | C4 | H5 | 109.0° | 109.5° |
| N1 | C3 | C2 | 113.2° | 110.3° |
| N1 | C3 | H3 | 110.5° | 110.3° |
| N4 | C24 | C23 | 108.3° | 110.1° |
| C24 | N4 | C25 | 114.4° | 111.3° |
| C24 | N4 | H39 | 122.7° | 124.4° |
| C24 | C23 | C22 | 114.5° | 110.5° |
| C24 | C23 | C26 | 103.6° | 104.2° |
| C24 | C23 | H27 | 108.2° | 110.6° |
| C4 | C5 | C6 | 110.1° | 109.5° |
| C5 | C4 | H4 | 109.0° | 109.4° |
| C5 | C4 | H5 | 109.1° | 109.5° |
| C4 | C5 | H6 | 109.3° | 109.5° |
| C4 | C5 | H7 | 109.3° | 109.4° |
| N4 | C25 | C26 | 103.0° | 105.5° |
| N4 | C25 | H28 | 111.0° | 110.3° |
| N4 | C25 | H29 | 111.0° | 110.3° |
| C25 | N4 | H39 | 122.8° | 124.3° |
| C3 | C2 | O2 | 114.1° | 109.4° |
| C3 | C2 | H1 | 108.3° | 109.5° |
| C3 | C2 | H2 | 108.3° | 109.5° |
| C2 | C3 | H3 | 109.7° | 110.2° |
| C2 | O2 | C1 | 113.3° | 117.0° |
| O2 | C2 | H1 | 108.3° | 109.5° |
| O2 | C2 | H2 | 108.3° | 109.5° |
| O1 | C1 | O2 | 123.4° | 120.0° |
| O1 | C1 | N2 | 125.0° | 120.0° |
| O2 | C1 | N2 | 111.3° | 120.0° |
| C1 | N2 | C15 | 122.2° | 120.0° |
| C1 | N2 | H37 | 118.9° | 120.0° |
| C22 | C23 | C26 | 114.1° | 110.5° |
| C23 | C22 | C21 | 115.0° | 109.5° |
| C23 | C22 | H25 | 108.1° | 109.5° |
| C23 | C22 | H26 | 108.1° | 109.4° |
| C22 | C23 | H27 | 108.1° | 110.4° |
| C23 | C26 | C25 | 103.9° | 101.7° |
| C26 | C23 | H27 | 108.1° | 110.5° |
| C23 | C26 | H30 | 110.9° | 111.0° |
| C23 | C26 | H31 | 110.9° | 111.0° |
| C26 | C25 | H28 | 111.0° | 110.2° |
| C26 | C25 | H29 | 111.1° | 110.2° |
| C25 | C26 | H30 | 110.9° | 110.9° |
| C25 | C26 | H31 | 110.8° | 111.0° |
| C8 | C7 | C6 | 120.7° | 120.0° |
| C7 | C8 | C9 | 120.2° | 120.0° |
| C8 | C7 | H34 | 119.6° | 120.0° |
| C7 | C8 | H35 | 119.9° | 120.0° |
| C7 | C6 | C5 | 120.8° | 120.0° |
| C7 | C6 | C11 | 118.3° | 120.0° |
| C6 | C7 | H34 | 119.7° | 120.0° |
| C8 | C9 | C10 | 119.8° | 120.0° |
| C9 | C8 | H35 | 119.9° | 120.0° |
| C8 | C9 | H36 | 120.1° | 120.0° |
| C5 | C6 | C11 | 120.9° | 120.0° |
| C6 | C5 | H6 | 109.3° | 109.5° |
| C6 | C5 | H7 | 109.3° | 109.5° |
| C6 | C11 | C10 | 120.8° | 120.1° |
| C6 | C11 | H9 | 119.6° | 119.9° |
| C9 | C10 | C11 | 120.2° | 120.0° |
| C9 | C10 | H8 | 119.9° | 120.0° |
| C10 | C9 | H36 | 120.1° | 120.0° |
| C19 | C17 | C16 | 111.5° | 109.4° |
| C19 | C17 | C18 | 111.1° | 109.5° |
| C19 | C17 | H17 | 108.2° | 109.5° |
| C17 | C19 | H21 | 109.5° | 109.5° |
| C17 | C19 | H22 | 109.5° | 109.5° |
| C17 | C19 | H23 | 109.5° | 109.5° |
| C11 | C10 | H8 | 119.9° | 120.1° |
| C10 | C11 | H9 | 119.6° | 120.0° |
| C22 | C21 | N3 | 112.1° | 109.4° |
| C22 | C21 | C27 | 112.3° | 109.4° |
| C22 | C21 | H24 | 107.8° | 109.5° |
| C21 | C22 | H25 | 108.1° | 109.5° |
| C21 | C22 | H26 | 108.1° | 109.5° |
| N2 | C15 | C20 | 107.4° | 109.5° |
| N2 | C15 | C16 | 112.9° | 109.4° |
| N2 | C15 | H14 | 109.6° | 109.5° |
| C15 | N2 | H37 | 118.9° | 120.0° |
| C20 | C15 | C16 | 109.9° | 109.5° |
| C15 | C20 | N3 | 116.6° | 120.0° |
| C15 | C20 | O6 | 119.9° | 120.0° |
| C20 | C15 | H14 | 108.6° | 109.5° |
| C15 | C16 | C17 | 114.8° | 109.4° |
| C16 | C15 | H14 | 108.5° | 109.5° |
| C15 | C16 | H15 | 108.1° | 109.5° |
| C15 | C16 | H16 | 108.1° | 109.5° |
| C21 | N3 | C20 | 122.3° | 120.0° |
| N3 | C21 | C27 | 107.6° | 109.5° |
| N3 | C21 | H24 | 108.7° | 109.5° |
| C21 | N3 | H38 | 118.9° | 120.0° |
| N3 | C20 | O6 | 123.5° | 120.0° |
| C20 | N3 | H38 | 118.9° | 120.0° |
| C16 | C17 | C18 | 110.0° | 109.4° |
| C17 | C16 | H15 | 108.1° | 109.5° |
| C17 | C16 | H16 | 108.2° | 109.5° |
| C16 | C17 | H17 | 108.0° | 109.5° |
| C18 | C17 | H17 | 107.9° | 109.5° |
| C17 | C18 | H18 | 109.5° | 109.5° |
| C17 | C18 | H19 | 109.5° | 109.5° |
| C17 | C18 | H20 | 109.5° | 109.5° |
| C21 | C27 | O5 | 108.9° | 109.4° |
| C27 | C21 | H24 | 108.1° | 109.5° |
| C21 | C27 | H32 | 106.8° | 109.5° |
| C21 | C27 | S1 | 109.6° | 109.5° |
| O5 | C27 | H32 | 107.8° | 109.5° |
| O5 | C27 | S1 | 109.6° | 109.5° |
| C27 | O5 | H40 | 109.5° | 114.0° |
| H1 | C2 | H2 | 109.5° | 109.5° |
| H4 | C4 | H5 | 109.5° | 109.4° |
| H6 | C5 | H7 | 109.5° | 109.5° |
| H10 | C13 | H11 | 109.5° | 110.5° |
| H12 | C14 | H13 | 109.5° | 110.9° |
| H15 | C16 | H16 | 109.5° | 109.5° |
| H18 | C18 | H19 | 109.5° | 109.5° |
| H18 | C18 | H20 | 109.4° | 109.5° |
| H19 | C18 | H20 | 109.5° | 109.4° |
| H21 | C19 | H22 | 109.5° | 109.4° |
| H21 | C19 | H23 | 109.5° | 109.4° |
| H22 | C19 | H23 | 109.5° | 109.4° |
| H25 | C22 | H26 | 109.5° | 109.5° |
| H28 | C25 | H29 | 109.5° | 110.2° |
| H30 | C26 | H31 | 109.4° | 110.9° |
| H32 | C27 | S1 | 114.0° | 109.5° |
| C27 | S1 | O7 | 138.6° | 110.6° |
| C27 | S1 | O9 | 138.6° | 104.4° |
| C27 | S1 | O8 | 138.6° | 110.5° |
| O7 | S1 | O9 | 0.0° | 104.3° |
| O7 | S1 | O8 | 0.0° | 121.0° |
| O9 | S1 | O8 | 0.0° | 104.3° |
| S1 | O9 | H33 | 90.0° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C12 | C13 | N1 | 176.4° | 180.0° |
| O3 | C12 | C13 | C14 | 158.7° | 163.7° |
| O3 | C12 | N1 | C4 | 6.4° | 0.4° |
| O3 | C12 | N1 | C3 | 174.0° | 179.6° |
| O3 | C12 | C13 | H10 | 82.3° | 77.6° |
| O3 | C12 | C13 | H11 | 39.7° | 45.0° |
| C12 | C13 | C14 | H10 | 119.0° | 118.7° |
| C12 | C13 | C14 | H11 | 119.0° | 118.7° |
| C12 | C13 | C14 | C3 | 30.1° | 24.8° |
| C13 | C12 | N1 | C4 | 170.0° | 179.6° |
| C13 | C12 | N1 | C3 | 9.6° | 0.4° |
| C12 | C13 | H10 | H11 | 122.9° | 122.6° |
| C12 | C13 | C14 | H12 | 149.3° | 93.4° |
| C12 | C13 | C14 | H13 | 89.1° | 142.8° |
| N1 | C12 | C13 | C14 | 24.9° | 16.3° |
| C12 | N1 | C3 | C14 | 9.6° | 17.0° |
| C12 | N1 | C4 | C3 | 179.6° | 179.9° |
| C12 | N1 | C4 | C5 | 110.0° | 90.0° |
| C12 | N1 | C3 | C2 | 129.8° | 136.0° |
| C12 | N1 | C3 | H3 | 106.8° | 102.1° |
| C12 | N1 | C4 | H4 | 129.8° | 29.9° |
| C12 | N1 | C4 | H5 | 10.3° | 149.9° |
| N1 | C12 | C13 | H10 | 94.1° | 102.4° |
| N1 | C12 | C13 | H11 | 144.0° | 135.0° |
| C13 | C14 | C3 | H12 | 119.2° | 118.1° |
| C13 | C14 | C3 | H13 | 119.2° | 118.1° |
| C13 | C14 | C3 | N1 | 24.4° | 25.4° |
| C13 | C14 | C3 | C2 | 145.7° | 144.5° |
| C13 | C14 | C3 | H3 | 92.6° | 93.7° |
| C14 | C13 | H10 | H11 | 122.9° | 122.6° |
| C13 | C14 | H12 | H13 | 122.4° | 123.8° |
| O4 | C24 | N4 | C23 | 179.4° | 180.0° |
| O4 | C24 | N4 | C25 | 177.3° | 179.6° |
| O4 | C24 | C23 | C22 | 41.5° | 45.1° |
| O4 | C24 | C23 | C26 | 166.3° | 163.7° |
| O4 | C24 | C23 | H27 | 79.1° | 77.5° |
| O4 | C24 | N4 | H39 | 2.7° | 0.5° |
| C14 | C3 | N1 | C4 | 170.8° | 163.0° |
| C14 | C3 | N1 | C2 | 120.2° | 119.0° |
| C14 | C3 | N1 | H3 | 116.4° | 119.1° |
| C14 | C3 | C2 | H3 | 121.6° | 121.9° |
| C14 | C3 | C2 | O2 | 179.9° | 52.4° |
| C14 | C3 | C2 | H1 | 59.2° | 172.4° |
| C14 | C3 | C2 | H2 | 59.4° | 67.6° |
| C3 | C14 | C13 | H10 | 88.9° | 93.9° |
| C3 | C14 | C13 | H11 | 149.1° | 143.4° |
| C3 | C14 | H12 | H13 | 122.4° | 123.8° |
| N1 | C4 | C5 | H4 | 120.2° | 120.0° |
| N1 | C4 | C5 | H5 | 120.3° | 120.1° |
| C4 | N1 | C3 | C2 | 50.6° | 43.9° |
| N1 | C4 | C5 | C6 | 60.1° | 180.0° |
| C4 | N1 | C3 | H3 | 72.8° | 78.0° |
| N1 | C4 | H4 | H5 | 119.2° | 120.0° |
| N1 | C4 | C5 | H6 | 60.0° | 60.0° |
| N1 | C4 | C5 | H7 | 179.8° | 60.0° |
| C3 | N1 | C4 | C5 | 69.6° | 90.0° |
| N1 | C3 | C2 | H3 | 123.9° | 122.0° |
| N1 | C3 | C2 | O2 | 65.5° | 63.8° |
| N1 | C3 | C2 | H1 | 173.8° | 56.2° |
| N1 | C3 | C2 | H2 | 55.1° | 176.2° |
| C3 | N1 | C4 | H4 | 50.7° | 150.0° |
| C3 | N1 | C4 | H5 | 170.2° | 30.0° |
| N1 | C3 | C14 | H12 | 143.6° | 92.7° |
| N1 | C3 | C14 | H13 | 94.8° | 143.5° |
| C24 | N4 | C25 | H39 | 180.0° | 179.9° |
| N4 | C24 | C23 | C22 | 139.1° | 135.0° |
| N4 | C24 | C23 | C26 | 14.3° | 16.3° |
| C24 | N4 | C25 | C26 | 17.5° | 17.0° |
| N4 | C24 | C23 | H27 | 100.3° | 102.5° |
| C24 | N4 | C25 | H28 | 101.5° | 136.0° |
| C24 | N4 | C25 | H29 | 136.5° | 102.0° |
| C23 | C24 | N4 | C25 | 2.1° | 0.4° |
| C24 | C23 | C22 | C26 | 119.1° | 114.8° |
| C24 | C23 | C22 | H27 | 120.6° | 122.7° |
| C24 | C23 | C26 | H27 | 114.7° | 118.9° |
| C24 | C23 | C26 | C25 | 23.8° | 24.8° |
| C24 | C23 | C22 | C21 | 177.1° | 179.9° |
| C24 | C23 | C22 | H25 | 62.1° | 59.9° |
| C24 | C23 | C22 | H26 | 56.3° | 60.1° |
| C24 | C23 | C26 | H30 | 95.3° | 93.3° |
| C24 | C23 | C26 | H31 | 143.0° | 142.9° |
| C23 | C24 | N4 | H39 | 177.9° | 179.5° |
| C4 | C5 | C6 | C7 | 95.3° | 90.3° |
| C4 | C5 | C6 | H6 | 120.1° | 120.0° |
| C4 | C5 | C6 | H7 | 120.1° | 120.0° |
| C4 | C5 | C6 | C11 | 82.1° | 90.0° |
| C5 | C4 | H4 | H5 | 119.2° | 119.9° |
| C4 | C5 | H6 | H7 | 119.7° | 120.0° |
| N4 | C25 | C26 | C23 | 24.8° | 25.4° |
| N4 | C25 | C26 | H28 | 119.0° | 119.0° |
| N4 | C25 | C26 | H29 | 119.0° | 119.1° |
| N4 | C25 | H28 | H29 | 123.0° | 122.1° |
| N4 | C25 | C26 | H30 | 94.3° | 92.8° |
| N4 | C25 | C26 | H31 | 143.9° | 143.6° |
| C3 | C2 | O2 | H1 | 120.7° | 120.0° |
| C3 | C2 | O2 | H2 | 120.7° | 120.0° |
| C3 | C2 | O2 | C1 | 177.3° | 180.0° |
| C3 | C2 | H1 | H2 | 117.9° | 120.0° |
| C2 | C3 | C14 | H12 | 95.1° | 26.3° |
| C2 | C3 | C14 | H13 | 26.5° | 97.5° |
| C2 | O2 | C1 | O1 | 4.6° | 0.3° |
| C2 | O2 | C1 | N2 | 169.4° | 180.0° |
| O2 | C2 | H1 | H2 | 117.9° | 120.0° |
| O2 | C2 | C3 | H3 | 58.3° | 174.3° |
| O1 | C1 | O2 | N2 | 174.1° | 179.8° |
| O1 | C1 | N2 | C15 | 8.1° | 4.8° |
| O1 | C1 | N2 | H37 | 171.9° | 175.3° |
| O2 | C1 | N2 | C15 | 165.9° | 175.0° |
| C1 | O2 | C2 | H1 | 62.0° | 60.0° |
| C1 | O2 | C2 | H2 | 56.7° | 60.0° |
| O2 | C1 | N2 | H37 | 14.1° | 4.9° |
| C1 | N2 | C15 | H37 | 180.0° | 179.9° |
| C1 | N2 | C15 | C20 | 59.1° | 157.5° |
| C1 | N2 | C15 | C16 | 179.7° | 82.6° |
| C1 | N2 | C15 | H14 | 58.7° | 37.4° |
| C22 | C23 | C26 | H27 | 120.3° | 122.4° |
| C22 | C23 | C26 | C25 | 148.9° | 143.5° |
| C23 | C22 | C21 | H25 | 120.8° | 120.0° |
| C23 | C22 | C21 | H26 | 120.8° | 120.0° |
| C23 | C22 | C21 | N3 | 64.5° | 61.0° |
| C23 | C22 | C21 | C27 | 174.1° | 179.0° |
| C23 | C22 | C21 | H24 | 55.1° | 59.0° |
| C23 | C22 | H25 | H26 | 117.5° | 119.9° |
| C22 | C23 | C26 | H30 | 29.8° | 25.4° |
| C22 | C23 | C26 | H31 | 92.0° | 98.4° |
| C23 | C26 | C25 | H30 | 119.1° | 118.2° |
| C23 | C26 | C25 | H31 | 119.1° | 118.1° |
| C26 | C23 | C22 | C21 | 63.8° | 65.3° |
| C26 | C23 | C22 | H25 | 57.0° | 174.6° |
| C26 | C23 | C22 | H26 | 175.4° | 54.7° |
| C23 | C26 | C25 | H28 | 94.2° | 144.5° |
| C23 | C26 | C25 | H29 | 143.8° | 93.7° |
| C23 | C26 | H30 | H31 | 122.6° | 123.9° |
| C25 | C26 | C23 | H27 | 90.8° | 94.1° |
| C26 | C25 | H28 | H29 | 123.0° | 121.9° |
| C25 | C26 | H30 | H31 | 122.6° | 123.8° |
| C26 | C25 | N4 | H39 | 162.5° | 162.9° |
| C8 | C7 | C6 | H34 | 180.0° | 180.0° |
| C7 | C8 | C9 | H35 | 180.0° | 179.9° |
| C8 | C7 | C6 | C5 | 179.1° | 180.0° |
| C8 | C7 | C6 | C11 | 1.6° | 0.3° |
| C7 | C8 | C9 | C10 | 0.1° | 0.4° |
| C7 | C8 | C9 | H36 | 179.9° | 180.0° |
| C6 | C7 | C8 | C9 | 1.1° | 0.1° |
| C7 | C6 | C5 | C11 | 177.4° | 179.7° |
| C7 | C6 | C11 | C10 | 1.2° | 0.3° |
| C7 | C6 | C5 | H6 | 144.6° | 149.7° |
| C7 | C6 | C5 | H7 | 24.8° | 29.7° |
| C7 | C6 | C11 | H9 | 178.8° | 179.7° |
| C6 | C7 | C8 | H35 | 178.9° | 180.0° |
| C8 | C9 | C10 | H36 | 180.0° | 179.6° |
| C8 | C9 | C10 | C11 | 0.3° | 0.4° |
| C8 | C9 | C10 | H8 | 179.7° | 179.7° |
| C9 | C8 | C7 | H34 | 178.9° | 180.0° |
| C5 | C6 | C11 | C10 | 178.6° | 180.0° |
| C6 | C5 | C4 | H4 | 179.7° | 60.0° |
| C6 | C5 | C4 | H5 | 60.2° | 59.9° |
| C6 | C5 | H6 | H7 | 119.7° | 120.0° |
| C5 | C6 | C11 | H9 | 1.4° | 0.0° |
| C5 | C6 | C7 | H34 | 0.9° | 0.0° |
| C6 | C11 | C10 | C9 | 0.2° | 0.0° |
| C6 | C11 | C10 | H9 | 180.0° | 180.0° |
| C11 | C6 | C5 | H6 | 38.0° | 30.0° |
| C11 | C6 | C5 | H7 | 157.8° | 150.0° |
| C6 | C11 | C10 | H8 | 179.8° | 180.0° |
| C11 | C6 | C7 | H34 | 178.4° | 179.7° |
| C9 | C10 | C11 | H8 | 180.0° | 179.9° |
| C9 | C10 | C11 | H9 | 179.8° | 179.9° |
| C10 | C9 | C8 | H35 | 179.9° | 179.7° |
| C19 | C17 | C16 | C15 | 64.5° | 174.3° |
| C19 | C17 | C16 | C18 | 123.7° | 120.0° |
| C19 | C17 | C16 | H17 | 118.7° | 120.0° |
| C19 | C17 | C18 | H17 | 118.4° | 120.1° |
| C19 | C17 | C16 | H15 | 174.8° | 65.7° |
| C19 | C17 | C16 | H16 | 56.3° | 54.4° |
| C19 | C17 | C18 | H18 | 180.0° | 56.2° |
| C19 | C17 | C18 | H19 | 60.0° | 63.8° |
| C19 | C17 | C18 | H20 | 60.0° | 176.3° |
| C17 | C19 | H21 | H22 | 120.0° | 120.0° |
| C17 | C19 | H21 | H23 | 120.0° | 120.1° |
| C17 | C19 | H22 | H23 | 120.0° | 120.0° |
| C11 | C10 | C9 | H36 | 179.6° | 180.0° |
| C22 | C21 | N3 | C27 | 124.0° | 120.0° |
| C22 | C21 | N3 | H24 | 119.1° | 120.0° |
| C22 | C21 | N3 | C20 | 114.4° | 148.4° |
| C22 | C21 | C27 | H24 | 118.8° | 120.0° |
| C22 | C21 | C27 | O5 | 58.9° | 175.3° |
| C21 | C22 | H25 | H26 | 117.5° | 120.0° |
| C21 | C22 | C23 | H27 | 56.5° | 57.2° |
| C22 | C21 | C27 | H32 | 175.1° | 55.3° |
| C22 | C21 | C27 | S1 | 60.9° | 64.7° |
| C22 | C21 | N3 | H38 | 65.6° | 31.7° |
| N2 | C15 | C20 | C16 | 123.1° | 120.0° |
| N2 | C15 | C20 | H14 | 118.4° | 120.0° |
| N2 | C15 | C16 | H14 | 121.7° | 120.0° |
| N2 | C15 | C20 | N3 | 133.4° | 157.4° |
| N2 | C15 | C16 | C17 | 59.8° | 177.9° |
| N2 | C15 | C20 | O6 | 46.0° | 22.5° |
| N2 | C15 | C16 | H15 | 61.0° | 57.9° |
| N2 | C15 | C16 | H16 | 179.4° | 62.1° |
| C20 | C15 | C16 | H14 | 118.6° | 120.0° |
| C15 | C20 | N3 | C21 | 175.6° | 174.8° |
| C15 | C20 | N3 | O6 | 179.4° | 179.9° |
| C20 | C15 | C16 | C17 | 179.6° | 62.1° |
| C20 | C15 | C16 | H15 | 58.8° | 177.9° |
| C20 | C15 | C16 | H16 | 59.6° | 57.8° |
| C20 | C15 | N2 | H37 | 120.9° | 22.5° |
| C15 | C20 | N3 | H38 | 4.4° | 5.2° |
| C16 | C15 | C20 | N3 | 103.5° | 82.7° |
| C15 | C16 | C17 | H15 | 120.8° | 120.0° |
| C15 | C16 | C17 | H16 | 120.8° | 120.0° |
| C15 | C16 | C17 | C18 | 171.9° | 65.7° |
| C16 | C15 | C20 | O6 | 77.1° | 97.4° |
| C15 | C16 | H15 | H16 | 117.6° | 120.0° |
| C15 | C16 | C17 | H17 | 54.3° | 54.3° |
| C16 | C15 | N2 | H37 | 0.3° | 97.5° |
| C21 | N3 | C20 | H38 | 180.0° | 179.9° |
| N3 | C21 | C27 | H24 | 117.3° | 120.1° |
| C21 | N3 | C20 | O6 | 3.8° | 5.0° |
| N3 | C21 | C27 | O5 | 177.2° | 55.3° |
| N3 | C21 | C22 | H25 | 174.7° | 59.0° |
| N3 | C21 | C22 | H26 | 56.3° | 179.0° |
| N3 | C21 | C27 | H32 | 61.0° | 64.6° |
| N3 | C21 | C27 | S1 | 63.0° | 175.3° |
| C20 | N3 | C21 | C27 | 121.6° | 91.6° |
| N3 | C20 | C15 | H14 | 15.1° | 37.3° |
| C20 | N3 | C21 | H24 | 4.7° | 28.4° |
| C16 | C17 | C18 | H17 | 117.7° | 120.0° |
| C17 | C16 | C15 | H14 | 61.8° | 57.9° |
| C17 | C16 | H15 | H16 | 117.6° | 120.0° |
| C16 | C17 | C18 | H18 | 56.0° | 63.7° |
| C16 | C17 | C18 | H19 | 64.0° | 176.3° |
| C16 | C17 | C18 | H20 | 176.0° | 56.4° |
| C16 | C17 | C19 | H21 | 180.0° | 60.0° |
| C16 | C17 | C19 | H22 | 60.0° | 180.0° |
| C16 | C17 | C19 | H23 | 60.0° | 60.0° |
| C18 | C17 | C16 | H15 | 51.1° | 54.3° |
| C18 | C17 | C16 | H16 | 67.4° | 174.3° |
| C17 | C18 | H18 | H19 | 120.0° | 120.0° |
| C17 | C18 | H18 | H20 | 120.0° | 120.1° |
| C17 | C18 | H19 | H20 | 120.0° | 119.9° |
| C18 | C17 | C19 | H21 | 56.9° | 180.0° |
| C18 | C17 | C19 | H22 | 63.1° | 60.0° |
| C18 | C17 | C19 | H23 | 176.9° | 59.9° |
| C21 | C27 | O5 | H32 | 115.5° | 120.0° |
| C21 | C27 | O5 | S1 | 119.9° | 120.0° |
| C27 | C21 | C22 | H25 | 53.3° | 61.0° |
| C27 | C21 | C22 | H26 | 65.1° | 59.0° |
| C21 | C27 | H32 | S1 | 121.2° | 120.0° |
| C27 | C21 | N3 | H38 | 58.4° | 88.3° |
| C21 | C27 | O5 | H40 | 180.0° | 60.1° |
| C21 | C27 | S1 | O7 | 73.0° | 42.3° |
| C21 | C27 | S1 | O9 | 73.0° | 69.3° |
| C21 | C27 | S1 | O8 | 73.0° | 179.1° |
| O6 | C20 | C15 | H14 | 164.4° | 142.5° |
| O6 | C20 | N3 | H38 | 176.2° | 174.9° |
| O5 | C27 | C21 | H24 | 59.9° | 64.7° |
| O5 | C27 | H32 | S1 | 121.9° | 120.0° |
| O5 | C27 | S1 | O7 | 46.4° | 77.6° |
| O5 | C27 | S1 | O9 | 46.4° | 170.7° |
| O5 | C27 | S1 | O8 | 46.4° | 59.1° |
| H1 | C2 | C3 | H3 | 62.3° | 65.7° |
| H2 | C2 | C3 | H3 | 179.0° | 54.3° |
| H3 | C3 | C14 | H12 | 26.5° | 148.2° |
| H3 | C3 | C14 | H13 | 148.2° | 24.4° |
| H4 | C4 | C5 | H6 | 60.3° | 60.0° |
| H4 | C4 | C5 | H7 | 59.5° | 180.0° |
| H5 | C4 | C5 | H6 | 179.7° | 179.9° |
| H5 | C4 | C5 | H7 | 60.0° | 60.0° |
| H8 | C10 | C11 | H9 | 0.2° | 0.0° |
| H8 | C10 | C9 | H36 | 0.3° | 0.1° |
| H10 | C13 | C14 | H12 | 30.3° | 147.9° |
| H10 | C13 | C14 | H13 | 151.9° | 24.1° |
| H11 | C13 | C14 | H12 | 91.7° | 25.3° |
| H11 | C13 | C14 | H13 | 29.9° | 98.5° |
| H14 | C15 | C16 | H15 | 177.4° | 62.1° |
| H14 | C15 | C16 | H16 | 58.9° | 177.8° |
| H14 | C15 | N2 | H37 | 121.4° | 142.5° |
| H15 | C16 | C17 | H17 | 66.5° | 174.3° |
| H16 | C16 | C17 | H17 | 175.1° | 65.6° |
| H17 | C17 | C18 | H18 | 61.6° | 176.3° |
| H17 | C17 | C18 | H19 | 178.4° | 56.3° |
| H17 | C17 | C18 | H20 | 58.4° | 63.6° |
| H17 | C17 | C19 | H21 | 61.3° | 60.0° |
| H17 | C17 | C19 | H22 | 178.7° | 60.0° |
| H17 | C17 | C19 | H23 | 58.7° | 180.0° |
| H18 | C18 | H19 | H20 | 120.0° | 120.0° |
| H21 | C19 | H22 | H23 | 120.0° | 119.9° |
| H24 | C21 | C22 | H25 | 65.7° | 179.0° |
| H24 | C21 | C22 | H26 | 175.9° | 61.0° |
| H24 | C21 | C27 | H32 | 56.3° | 175.3° |
| H24 | C21 | C27 | S1 | 179.7° | 55.3° |
| H24 | C21 | N3 | H38 | 175.3° | 151.7° |
| H25 | C22 | C23 | H27 | 177.3° | 62.8° |
| H26 | C22 | C23 | H27 | 64.3° | 177.2° |
| H27 | C23 | C26 | H30 | 150.0° | 147.8° |
| H27 | C23 | C26 | H31 | 28.3° | 24.0° |
| H28 | C25 | C26 | H30 | 146.7° | 26.3° |
| H28 | C25 | C26 | H31 | 25.0° | 97.4° |
| H28 | C25 | N4 | H39 | 78.5° | 43.9° |
| H29 | C25 | C26 | H30 | 24.6° | 148.2° |
| H29 | C25 | C26 | H31 | 97.1° | 24.5° |
| H29 | C25 | N4 | H39 | 43.5° | 78.1° |
| H32 | C27 | O5 | H40 | 64.5° | 59.9° |
| H32 | C27 | S1 | O7 | 167.3° | 162.3° |
| H32 | C27 | S1 | O9 | 167.3° | 50.7° |
| H32 | C27 | S1 | O8 | 167.3° | 60.9° |
| S1 | C27 | O5 | H40 | 60.1° | 180.0° |
| C27 | S1 | O7 | O9 | 90.0° | 111.7° |
| C27 | S1 | O7 | O8 | 90.0° | 131.5° |
| C27 | S1 | O9 | O8 | 90.0° | 116.1° |
| C27 | S1 | O9 | H33 | 90.0° | 180.0° |
| H34 | C7 | C8 | H35 | 1.1° | 0.0° |
| H35 | C8 | C9 | H36 | 0.1° | 0.1° |
| O7 | S1 | O9 | O8 | 90.0° | 127.8° |
| O7 | S1 | O9 | H33 | 90.0° | 63.9° |
| O8 | S1 | O9 | H33 | 90.0° | 63.9° |
