A1AGJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C22 | sing | 1.74Å | 1.74Å | |
| C22 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C23 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | C17 | sing | 1.51Å | 1.51Å | |
| C18 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | N4 | sing | 1.47Å | 1.45Å | |
| N4 | C24 | sing | 1.34Å | 1.33Å | |
| N4 | C16 | sing | 1.47Å | 1.46Å | |
| C15 | C16 | sing | 1.53Å | 1.52Å | |
| C15 | O3 | sing | 1.45Å | 1.44Å | |
| O4 | C24 | doub | 1.21Å | 1.22Å | |
| C24 | C25 | sing | 1.51Å | 1.50Å | |
| C16 | C26 | sing | 1.54Å | 1.53Å | |
| O3 | C14 | sing | 1.35Å | 1.35Å | |
| C26 | C25 | sing | 1.55Å | 1.53Å | |
| C14 | O5 | doub | 1.21Å | 1.21Å | |
| C14 | N3 | sing | 1.35Å | 1.34Å | |
| C6 | N1 | sing | 1.47Å | 1.46Å | |
| C6 | C7 | sing | 1.54Å | 1.52Å | |
| N3 | C9 | sing | 1.46Å | 1.45Å | |
| N1 | C5 | sing | 1.34Å | 1.32Å | |
| C7 | C4 | sing | 1.55Å | 1.52Å | |
| O6 | C8 | doub | 1.21Å | 1.23Å | |
| C5 | C4 | sing | 1.51Å | 1.52Å | |
| C5 | O2 | doub | 1.21Å | 1.23Å | |
| C4 | C3 | sing | 1.53Å | 1.52Å | |
| C8 | C9 | sing | 1.51Å | 1.52Å | |
| C8 | N2 | sing | 1.35Å | 1.33Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C11 | C13 | sing | 1.53Å | 1.52Å | |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| N2 | C2 | sing | 1.46Å | 1.46Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C1 | O1 | sing | 1.43Å | 1.42Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | S1 | sing | 1.81Å | 1.07Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å | |
| C19 | H21 | sing | 1.08Å | 1.08Å | |
| C20 | H22 | sing | 1.08Å | 1.08Å | |
| C21 | H23 | sing | 1.08Å | 1.08Å | |
| C23 | H24 | sing | 1.08Å | 1.08Å | |
| C17 | H25 | sing | 1.09Å | 1.10Å | |
| C17 | H26 | sing | 1.09Å | 1.10Å | |
| C6 | H27 | sing | 1.09Å | 1.10Å | |
| C6 | H28 | sing | 1.09Å | 1.10Å | |
| N1 | H29 | sing | 0.97Å | 1.00Å | |
| N2 | H30 | sing | 0.97Å | 1.00Å | |
| N3 | H31 | sing | 0.97Å | 1.00Å | |
| C4 | H32 | sing | 1.09Å | 1.10Å | |
| C25 | H33 | sing | 1.09Å | 1.10Å | |
| C25 | H34 | sing | 1.09Å | 1.10Å | |
| C26 | H35 | sing | 1.09Å | 1.10Å | |
| C26 | H36 | sing | 1.09Å | 1.10Å | |
| O1 | H37 | sing | 0.97Å | 0.95Å | |
| S1 | O9 | doub | 1.42Å | 19.95Å | |
| S1 | O8 | sing | 1.52Å | 19.95Å | |
| S1 | O7 | doub | 1.42Å | 19.95Å | |
| O8 | H2 | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C22 | C23 | 119.3° | 120.0° |
| CL1 | C22 | C21 | 119.5° | 120.0° |
| C23 | C22 | C21 | 121.2° | 120.0° |
| C22 | C23 | C18 | 120.2° | 120.0° |
| C22 | C23 | H24 | 119.9° | 120.0° |
| C22 | C21 | C20 | 118.6° | 120.0° |
| C22 | C21 | H23 | 120.7° | 120.0° |
| C23 | C18 | C17 | 120.2° | 120.0° |
| C23 | C18 | C19 | 118.8° | 120.0° |
| C18 | C23 | H24 | 119.9° | 120.0° |
| C21 | C20 | C19 | 120.7° | 120.0° |
| C21 | C20 | H22 | 119.7° | 120.0° |
| C20 | C21 | H23 | 120.7° | 120.0° |
| C17 | C18 | C19 | 121.0° | 120.0° |
| C18 | C17 | N4 | 113.5° | 109.4° |
| C18 | C17 | H25 | 108.5° | 109.5° |
| C18 | C17 | H26 | 108.5° | 109.5° |
| C18 | C19 | C20 | 120.5° | 120.1° |
| C18 | C19 | H21 | 119.7° | 120.0° |
| C20 | C19 | H21 | 119.8° | 120.0° |
| C19 | C20 | H22 | 119.6° | 120.0° |
| C17 | N4 | C24 | 122.8° | 124.3° |
| C17 | N4 | C16 | 125.1° | 124.4° |
| N4 | C17 | H25 | 108.4° | 109.5° |
| N4 | C17 | H26 | 108.5° | 109.5° |
| C24 | N4 | C16 | 112.1° | 111.3° |
| N4 | C24 | O4 | 125.3° | 124.9° |
| N4 | C24 | C25 | 107.7° | 110.2° |
| N4 | C16 | C15 | 115.6° | 110.3° |
| N4 | C16 | C26 | 98.9° | 105.5° |
| N4 | C16 | H20 | 110.1° | 110.3° |
| C16 | C15 | O3 | 107.5° | 109.5° |
| C15 | C16 | C26 | 113.1° | 110.3° |
| C16 | C15 | H18 | 110.0° | 109.5° |
| C16 | C15 | H19 | 110.0° | 109.5° |
| C15 | C16 | H20 | 109.4° | 110.2° |
| C15 | O3 | C14 | 118.5° | 117.0° |
| O3 | C15 | H18 | 110.0° | 109.4° |
| O3 | C15 | H19 | 110.0° | 109.5° |
| O4 | C24 | C25 | 127.0° | 124.9° |
| C24 | C25 | C26 | 103.4° | 104.1° |
| C24 | C25 | H33 | 111.0° | 110.5° |
| C24 | C25 | H34 | 111.0° | 110.5° |
| C16 | C26 | C25 | 102.5° | 101.8° |
| C26 | C16 | H20 | 109.2° | 110.2° |
| C16 | C26 | H35 | 111.2° | 111.0° |
| C16 | C26 | H36 | 111.2° | 111.0° |
| O3 | C14 | O5 | 125.8° | 120.0° |
| O3 | C14 | N3 | 109.1° | 120.0° |
| C26 | C25 | H33 | 111.0° | 110.5° |
| C26 | C25 | H34 | 111.0° | 110.6° |
| C25 | C26 | H35 | 111.2° | 110.9° |
| C25 | C26 | H36 | 111.2° | 110.9° |
| O5 | C14 | N3 | 125.1° | 120.0° |
| C14 | N3 | C9 | 120.9° | 120.0° |
| C14 | N3 | H31 | 119.5° | 120.0° |
| N1 | C6 | C7 | 103.2° | 105.4° |
| C6 | N1 | C5 | 113.8° | 111.3° |
| N1 | C6 | H27 | 111.1° | 110.2° |
| N1 | C6 | H28 | 111.0° | 110.3° |
| C6 | N1 | H29 | 123.1° | 124.3° |
| C6 | C7 | C4 | 104.8° | 101.8° |
| C6 | C7 | H6 | 110.6° | 111.0° |
| C6 | C7 | H7 | 110.6° | 111.1° |
| C7 | C6 | H27 | 111.0° | 110.2° |
| C7 | C6 | H28 | 111.0° | 110.2° |
| N3 | C9 | C8 | 111.4° | 109.4° |
| N3 | C9 | C10 | 109.7° | 109.5° |
| N3 | C9 | H8 | 108.9° | 109.5° |
| C9 | N3 | H31 | 119.6° | 120.0° |
| N1 | C5 | C4 | 109.0° | 110.1° |
| N1 | C5 | O2 | 125.2° | 124.9° |
| C5 | N1 | H29 | 123.1° | 124.4° |
| C7 | C4 | C5 | 103.7° | 104.2° |
| C7 | C4 | C3 | 114.0° | 110.5° |
| C4 | C7 | H6 | 110.6° | 110.9° |
| C4 | C7 | H7 | 110.6° | 111.0° |
| C7 | C4 | H32 | 107.9° | 110.5° |
| O6 | C8 | C9 | 120.3° | 120.0° |
| O6 | C8 | N2 | 123.2° | 120.0° |
| C4 | C5 | O2 | 125.7° | 125.0° |
| C5 | C4 | C3 | 115.0° | 110.5° |
| C5 | C4 | H32 | 108.0° | 110.5° |
| C4 | C3 | C2 | 111.6° | 109.5° |
| C4 | C3 | H4 | 108.9° | 109.4° |
| C4 | C3 | H5 | 108.9° | 109.5° |
| C3 | C4 | H32 | 107.9° | 110.5° |
| C9 | C8 | N2 | 116.6° | 120.0° |
| C8 | C9 | C10 | 111.0° | 109.4° |
| C8 | C9 | H8 | 107.9° | 109.5° |
| C8 | N2 | C2 | 123.4° | 120.0° |
| C8 | N2 | H30 | 118.3° | 119.9° |
| C9 | C10 | C11 | 114.8° | 109.5° |
| C10 | C9 | H8 | 107.9° | 109.5° |
| C9 | C10 | H9 | 108.1° | 109.4° |
| C9 | C10 | H10 | 108.1° | 109.5° |
| C13 | C11 | C10 | 110.8° | 109.5° |
| C13 | C11 | C12 | 110.5° | 109.5° |
| C13 | C11 | H11 | 108.2° | 109.5° |
| C11 | C13 | H15 | 109.5° | 109.4° |
| C11 | C13 | H16 | 109.4° | 109.5° |
| C11 | C13 | H17 | 109.5° | 109.5° |
| C10 | C11 | C12 | 110.9° | 109.5° |
| C11 | C10 | H9 | 108.1° | 109.4° |
| C11 | C10 | H10 | 108.1° | 109.5° |
| C10 | C11 | H11 | 108.1° | 109.4° |
| C12 | C11 | H11 | 108.3° | 109.5° |
| C11 | C12 | H12 | 109.5° | 109.5° |
| C11 | C12 | H13 | 109.4° | 109.5° |
| C11 | C12 | H14 | 109.4° | 109.5° |
| N2 | C2 | C3 | 109.6° | 109.5° |
| N2 | C2 | C1 | 108.6° | 109.5° |
| N2 | C2 | H3 | 109.5° | 109.5° |
| C2 | N2 | H30 | 118.3° | 120.0° |
| C3 | C2 | C1 | 111.8° | 109.4° |
| C3 | C2 | H3 | 108.7° | 109.4° |
| C2 | C3 | H4 | 108.9° | 109.5° |
| C2 | C3 | H5 | 108.9° | 109.5° |
| C2 | C1 | O1 | 110.8° | 109.5° |
| C2 | C1 | H1 | 106.9° | 109.5° |
| C2 | C1 | S1 | 108.3° | 109.5° |
| C1 | C2 | H3 | 108.7° | 109.5° |
| O1 | C1 | H1 | 108.0° | 109.4° |
| O1 | C1 | S1 | 108.3° | 109.4° |
| C1 | O1 | H37 | 109.5° | 114.0° |
| H1 | C1 | S1 | 114.4° | 109.5° |
| C1 | S1 | O9 | 65.7° | 110.5° |
| C1 | S1 | O8 | 65.7° | 104.5° |
| C1 | S1 | O7 | 65.7° | 110.5° |
| H4 | C3 | H5 | 109.5° | 109.4° |
| H6 | C7 | H7 | 109.5° | 110.8° |
| H9 | C10 | H10 | 109.5° | 109.5° |
| H12 | C12 | H13 | 109.5° | 109.4° |
| H12 | C12 | H14 | 109.5° | 109.5° |
| H13 | C12 | H14 | 109.5° | 109.5° |
| H15 | C13 | H16 | 109.5° | 109.4° |
| H15 | C13 | H17 | 109.5° | 109.5° |
| H16 | C13 | H17 | 109.4° | 109.5° |
| H18 | C15 | H19 | 109.5° | 109.5° |
| H25 | C17 | H26 | 109.5° | 109.5° |
| H27 | C6 | H28 | 109.5° | 110.3° |
| H33 | C25 | H34 | 109.5° | 110.5° |
| H35 | C26 | H36 | 109.4° | 110.9° |
| O9 | S1 | O8 | 0.0° | 104.3° |
| O9 | S1 | O7 | 0.0° | 121.0° |
| O8 | S1 | O7 | 0.0° | 104.3° |
| S1 | O8 | H2 | 90.0° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C22 | C23 | C21 | 180.0° | 179.7° |
| CL1 | C22 | C23 | C18 | 179.9° | 180.0° |
| CL1 | C22 | C21 | C20 | 180.0° | 179.7° |
| CL1 | C22 | C21 | H23 | 0.1° | 0.3° |
| CL1 | C22 | C23 | H24 | 0.1° | 0.3° |
| C22 | C23 | C18 | H24 | 180.0° | 179.7° |
| C23 | C22 | C21 | C20 | 0.0° | 0.0° |
| C22 | C23 | C18 | C17 | 179.9° | 180.0° |
| C22 | C23 | C18 | C19 | 0.2° | 0.6° |
| C23 | C22 | C21 | H23 | 179.9° | 180.0° |
| C21 | C22 | C23 | C18 | 0.1° | 0.3° |
| C22 | C21 | C20 | H23 | 180.0° | 180.0° |
| C22 | C21 | C20 | C19 | 0.0° | 0.0° |
| C22 | C21 | C20 | H22 | 180.0° | 179.9° |
| C21 | C22 | C23 | H24 | 179.9° | 180.0° |
| C23 | C18 | C17 | C19 | 179.8° | 179.4° |
| C23 | C18 | C19 | C20 | 0.3° | 0.6° |
| C23 | C18 | C17 | N4 | 161.4° | 90.0° |
| C23 | C18 | C19 | H21 | 179.7° | 179.7° |
| C23 | C18 | C17 | H25 | 78.0° | 150.0° |
| C23 | C18 | C17 | H26 | 40.8° | 29.9° |
| C21 | C20 | C19 | C18 | 0.2° | 0.3° |
| C21 | C20 | C19 | H22 | 180.0° | 179.9° |
| C21 | C20 | C19 | H21 | 179.9° | 180.0° |
| C17 | C18 | C19 | C20 | 179.9° | 180.0° |
| C18 | C17 | N4 | H25 | 120.6° | 120.0° |
| C18 | C17 | N4 | H26 | 120.6° | 120.0° |
| C18 | C17 | N4 | C24 | 111.6° | 90.1° |
| C18 | C17 | N4 | C16 | 68.0° | 90.0° |
| C17 | C18 | C19 | H21 | 0.1° | 0.3° |
| C17 | C18 | C23 | H24 | 0.1° | 0.3° |
| C18 | C17 | H25 | H26 | 118.2° | 120.1° |
| C18 | C19 | C20 | H21 | 180.0° | 179.7° |
| C19 | C18 | C17 | N4 | 18.7° | 90.6° |
| C18 | C19 | C20 | H22 | 179.8° | 179.6° |
| C19 | C18 | C23 | H24 | 179.8° | 179.7° |
| C19 | C18 | C17 | H25 | 101.9° | 29.4° |
| C19 | C18 | C17 | H26 | 139.3° | 149.5° |
| C19 | C20 | C21 | H23 | 180.0° | 180.0° |
| C17 | N4 | C24 | C16 | 179.7° | 179.9° |
| C17 | N4 | C16 | C15 | 23.3° | 43.9° |
| C17 | N4 | C24 | O4 | 19.9° | 0.5° |
| C17 | N4 | C24 | C25 | 161.7° | 179.6° |
| C17 | N4 | C16 | C26 | 144.3° | 163.0° |
| C17 | N4 | C16 | H20 | 101.3° | 78.1° |
| N4 | C17 | H25 | H26 | 118.2° | 120.0° |
| C24 | N4 | C16 | C15 | 157.0° | 136.0° |
| N4 | C24 | O4 | C25 | 178.1° | 180.0° |
| C24 | N4 | C16 | C26 | 36.0° | 17.0° |
| N4 | C24 | C25 | C26 | 7.4° | 16.2° |
| C24 | N4 | C16 | H20 | 78.4° | 102.0° |
| C24 | N4 | C17 | H25 | 9.0° | 30.0° |
| C24 | N4 | C17 | H26 | 127.8° | 150.0° |
| N4 | C24 | C25 | H33 | 111.6° | 102.4° |
| N4 | C24 | C25 | H34 | 126.4° | 135.0° |
| N4 | C16 | C15 | C26 | 113.1° | 116.1° |
| N4 | C16 | C15 | H20 | 125.0° | 122.0° |
| N4 | C16 | C15 | O3 | 145.4° | 62.5° |
| C16 | N4 | C24 | O4 | 159.8° | 179.6° |
| C16 | N4 | C24 | C25 | 18.6° | 0.4° |
| N4 | C16 | C26 | H20 | 115.1° | 119.0° |
| N4 | C16 | C26 | C25 | 37.3° | 25.4° |
| N4 | C16 | C15 | H18 | 25.7° | 57.5° |
| N4 | C16 | C15 | H19 | 94.9° | 177.5° |
| C16 | N4 | C17 | H25 | 171.4° | 150.0° |
| C16 | N4 | C17 | H26 | 52.6° | 30.0° |
| N4 | C16 | C26 | H35 | 81.5° | 92.7° |
| N4 | C16 | C26 | H36 | 156.2° | 143.5° |
| C16 | C15 | O3 | H18 | 119.7° | 120.0° |
| C16 | C15 | O3 | H19 | 119.7° | 120.0° |
| C15 | C16 | C26 | H20 | 122.0° | 121.9° |
| C16 | C15 | O3 | C14 | 67.9° | 180.0° |
| C15 | C16 | C26 | C25 | 160.2° | 144.4° |
| C16 | C15 | H18 | H19 | 120.9° | 120.0° |
| C15 | C16 | C26 | H35 | 41.3° | 26.3° |
| C15 | C16 | C26 | H36 | 80.9° | 97.4° |
| O3 | C15 | C16 | C26 | 32.4° | 53.6° |
| C15 | O3 | C14 | O5 | 9.7° | 0.1° |
| C15 | O3 | C14 | N3 | 171.1° | 180.0° |
| O3 | C15 | H18 | H19 | 120.9° | 120.0° |
| O3 | C15 | C16 | H20 | 89.6° | 175.5° |
| O4 | C24 | C25 | C26 | 174.2° | 163.8° |
| O4 | C24 | C25 | H33 | 66.8° | 77.6° |
| O4 | C24 | C25 | H34 | 55.2° | 45.0° |
| C24 | C25 | C26 | C16 | 28.4° | 24.8° |
| C24 | C25 | C26 | H33 | 119.0° | 118.6° |
| C24 | C25 | C26 | H34 | 119.0° | 118.7° |
| C24 | C25 | H33 | H34 | 122.9° | 122.6° |
| C24 | C25 | C26 | H35 | 90.5° | 93.4° |
| C24 | C25 | C26 | H36 | 147.3° | 142.9° |
| C16 | C26 | C25 | H35 | 118.9° | 118.1° |
| C16 | C26 | C25 | H36 | 118.9° | 118.2° |
| C26 | C16 | C15 | H18 | 87.3° | 173.6° |
| C26 | C16 | C15 | H19 | 152.0° | 66.4° |
| C16 | C26 | C25 | H33 | 90.6° | 93.9° |
| C16 | C26 | C25 | H34 | 147.4° | 143.5° |
| C16 | C26 | H35 | H36 | 123.2° | 123.9° |
| O3 | C14 | O5 | N3 | 179.1° | 179.9° |
| O3 | C14 | N3 | C9 | 166.6° | 175.0° |
| C14 | O3 | C15 | H18 | 172.4° | 60.0° |
| C14 | O3 | C15 | H19 | 51.8° | 60.0° |
| O3 | C14 | N3 | H31 | 13.4° | 4.9° |
| C25 | C26 | C16 | H20 | 77.7° | 93.7° |
| C26 | C25 | H33 | H34 | 122.8° | 122.7° |
| C25 | C26 | H35 | H36 | 123.3° | 123.7° |
| O5 | C14 | N3 | C9 | 12.6° | 5.1° |
| O5 | C14 | N3 | H31 | 167.4° | 175.0° |
| C14 | N3 | C9 | H31 | 180.0° | 179.9° |
| C14 | N3 | C9 | C8 | 86.5° | 158.9° |
| C14 | N3 | C9 | C10 | 150.3° | 81.1° |
| C14 | N3 | C9 | H8 | 32.4° | 38.9° |
| N1 | C6 | C7 | H27 | 119.0° | 118.9° |
| N1 | C6 | C7 | H28 | 119.0° | 119.0° |
| C6 | N1 | C5 | H29 | 180.0° | 179.9° |
| N1 | C6 | C7 | C4 | 23.1° | 25.4° |
| C6 | N1 | C5 | C4 | 5.5° | 0.4° |
| C6 | N1 | C5 | O2 | 173.0° | 179.5° |
| N1 | C6 | C7 | H6 | 142.4° | 92.7° |
| N1 | C6 | C7 | H7 | 96.1° | 143.6° |
| N1 | C6 | H27 | H28 | 122.9° | 122.0° |
| C7 | C6 | N1 | C5 | 18.4° | 16.9° |
| C6 | C7 | C4 | H6 | 119.3° | 118.1° |
| C6 | C7 | C4 | H7 | 119.3° | 118.2° |
| C6 | C7 | C4 | C5 | 20.3° | 24.8° |
| C6 | C7 | C4 | C3 | 146.1° | 93.9° |
| C6 | C7 | H6 | H7 | 122.2° | 123.9° |
| C7 | C6 | H27 | H28 | 122.9° | 122.0° |
| C7 | C6 | N1 | H29 | 161.6° | 163.0° |
| C6 | C7 | C4 | H32 | 94.1° | 143.5° |
| N3 | C9 | C8 | O6 | 27.6° | 13.5° |
| N3 | C9 | C8 | C10 | 122.5° | 120.0° |
| N3 | C9 | C8 | H8 | 119.5° | 120.0° |
| N3 | C9 | C8 | N2 | 152.0° | 166.6° |
| N3 | C9 | C10 | H8 | 118.5° | 120.1° |
| N3 | C9 | C10 | C11 | 39.7° | 171.3° |
| N3 | C9 | C10 | H9 | 81.1° | 51.4° |
| N3 | C9 | C10 | H10 | 160.5° | 68.7° |
| N1 | C5 | C4 | C7 | 9.9° | 16.3° |
| N1 | C5 | C4 | O2 | 178.5° | 179.9° |
| N1 | C5 | C4 | C3 | 135.0° | 102.4° |
| C5 | N1 | C6 | H27 | 100.5° | 102.0° |
| C5 | N1 | C6 | H28 | 137.4° | 135.9° |
| N1 | C5 | C4 | H32 | 104.5° | 135.0° |
| C7 | C4 | C5 | C3 | 125.2° | 118.7° |
| C7 | C4 | C5 | H32 | 114.3° | 118.7° |
| C7 | C4 | C5 | O2 | 171.7° | 163.9° |
| C7 | C4 | C3 | H32 | 119.9° | 122.6° |
| C7 | C4 | C3 | C2 | 71.9° | 175.0° |
| C7 | C4 | C3 | H4 | 48.4° | 65.0° |
| C7 | C4 | C3 | H5 | 167.7° | 55.0° |
| C4 | C7 | H6 | H7 | 122.1° | 123.8° |
| C4 | C7 | C6 | H27 | 95.9° | 93.6° |
| C4 | C7 | C6 | H28 | 142.1° | 144.4° |
| O6 | C8 | C9 | N2 | 179.7° | 180.0° |
| O6 | C8 | C9 | C10 | 94.8° | 106.5° |
| O6 | C8 | N2 | C2 | 3.3° | 6.3° |
| O6 | C8 | C9 | H8 | 147.1° | 133.5° |
| O6 | C8 | N2 | H30 | 176.7° | 173.8° |
| C5 | C4 | C3 | H32 | 120.5° | 122.5° |
| C5 | C4 | C3 | C2 | 168.5° | 70.1° |
| C5 | C4 | C3 | H4 | 71.2° | 49.9° |
| C5 | C4 | C3 | H5 | 48.1° | 169.8° |
| C5 | C4 | C7 | H6 | 139.6° | 93.3° |
| C5 | C4 | C7 | H7 | 99.0° | 143.0° |
| C4 | C5 | N1 | H29 | 174.5° | 179.6° |
| O2 | C5 | C4 | C3 | 46.5° | 77.4° |
| O2 | C5 | N1 | H29 | 7.0° | 0.5° |
| O2 | C5 | C4 | H32 | 74.0° | 45.1° |
| C4 | C3 | C2 | N2 | 79.0° | 65.0° |
| C4 | C3 | C2 | H4 | 120.3° | 120.0° |
| C4 | C3 | C2 | H5 | 120.3° | 120.0° |
| C4 | C3 | C2 | C1 | 160.6° | 175.0° |
| C4 | C3 | C2 | H3 | 40.6° | 55.0° |
| C4 | C3 | H4 | H5 | 119.0° | 120.0° |
| C3 | C4 | C7 | H6 | 94.6° | 148.0° |
| C3 | C4 | C7 | H7 | 26.8° | 24.3° |
| C8 | C9 | C10 | H8 | 118.0° | 120.0° |
| C8 | C9 | C10 | C11 | 163.2° | 68.8° |
| C9 | C8 | N2 | C2 | 176.3° | 173.8° |
| C8 | C9 | C10 | H9 | 42.4° | 171.3° |
| C8 | C9 | C10 | H10 | 76.1° | 51.3° |
| C9 | C8 | N2 | H30 | 3.7° | 6.1° |
| C8 | C9 | N3 | H31 | 93.5° | 21.1° |
| N2 | C8 | C9 | C10 | 85.5° | 73.5° |
| C8 | N2 | C2 | H30 | 180.0° | 179.9° |
| C8 | N2 | C2 | C3 | 117.7° | 155.0° |
| C8 | N2 | C2 | C1 | 120.0° | 85.0° |
| C8 | N2 | C2 | H3 | 1.4° | 35.0° |
| N2 | C8 | C9 | H8 | 32.5° | 46.5° |
| C9 | C10 | C11 | C13 | 50.2° | 173.6° |
| C9 | C10 | C11 | H9 | 120.8° | 119.9° |
| C9 | C10 | C11 | H10 | 120.8° | 120.0° |
| C9 | C10 | C11 | C12 | 173.3° | 66.4° |
| C9 | C10 | H9 | H10 | 117.6° | 120.0° |
| C9 | C10 | C11 | H11 | 68.2° | 53.5° |
| C10 | C9 | N3 | H31 | 29.7° | 98.8° |
| C13 | C11 | C10 | C12 | 123.1° | 120.0° |
| C13 | C11 | C10 | H11 | 118.4° | 120.0° |
| C13 | C11 | C12 | H11 | 118.4° | 120.0° |
| C13 | C11 | C10 | H9 | 171.0° | 66.5° |
| C13 | C11 | C10 | H10 | 70.5° | 53.5° |
| C13 | C11 | C12 | H12 | 180.0° | 64.6° |
| C13 | C11 | C12 | H13 | 60.0° | 175.5° |
| C13 | C11 | C12 | H14 | 60.0° | 55.4° |
| C11 | C13 | H15 | H16 | 120.0° | 120.0° |
| C11 | C13 | H15 | H17 | 120.0° | 120.0° |
| C11 | C13 | H16 | H17 | 120.0° | 120.0° |
| C10 | C11 | C12 | H11 | 118.4° | 120.0° |
| C11 | C10 | C9 | H8 | 78.8° | 51.2° |
| C11 | C10 | H9 | H10 | 117.5° | 120.0° |
| C10 | C11 | C12 | H12 | 56.8° | 175.4° |
| C10 | C11 | C12 | H13 | 63.2° | 55.5° |
| C10 | C11 | C12 | H14 | 176.8° | 64.6° |
| C10 | C11 | C13 | H15 | 180.0° | 60.0° |
| C10 | C11 | C13 | H16 | 60.0° | 179.9° |
| C10 | C11 | C13 | H17 | 60.0° | 60.0° |
| C12 | C11 | C10 | H9 | 65.9° | 53.5° |
| C12 | C11 | C10 | H10 | 52.5° | 173.5° |
| C11 | C12 | H12 | H13 | 120.0° | 120.0° |
| C11 | C12 | H12 | H14 | 120.0° | 120.0° |
| C11 | C12 | H13 | H14 | 120.0° | 120.0° |
| C12 | C11 | C13 | H15 | 56.7° | 180.0° |
| C12 | C11 | C13 | H16 | 63.3° | 60.1° |
| C12 | C11 | C13 | H17 | 176.8° | 60.0° |
| N2 | C2 | C3 | C1 | 120.4° | 120.0° |
| N2 | C2 | C3 | H3 | 119.6° | 120.0° |
| N2 | C2 | C1 | H3 | 119.1° | 120.0° |
| N2 | C2 | C1 | O1 | 177.0° | 175.0° |
| N2 | C2 | C1 | H1 | 59.5° | 65.0° |
| N2 | C2 | C1 | S1 | 64.2° | 55.0° |
| N2 | C2 | C3 | H4 | 160.7° | 55.0° |
| N2 | C2 | C3 | H5 | 41.3° | 175.0° |
| C3 | C2 | C1 | H3 | 120.0° | 120.0° |
| C3 | C2 | C1 | O1 | 62.0° | 55.0° |
| C3 | C2 | C1 | H1 | 179.5° | 175.0° |
| C3 | C2 | C1 | S1 | 56.7° | 65.0° |
| C2 | C3 | H4 | H5 | 119.0° | 120.0° |
| C3 | C2 | N2 | H30 | 62.4° | 24.9° |
| C2 | C3 | C4 | H32 | 47.9° | 52.4° |
| C2 | C1 | O1 | H1 | 116.8° | 120.0° |
| C2 | C1 | O1 | S1 | 118.7° | 120.0° |
| C2 | C1 | H1 | S1 | 119.9° | 120.0° |
| C1 | C2 | C3 | H4 | 40.3° | 65.0° |
| C1 | C2 | C3 | H5 | 79.1° | 55.0° |
| C1 | C2 | N2 | H30 | 60.0° | 95.0° |
| C2 | C1 | O1 | H37 | 180.0° | 60.0° |
| C2 | C1 | S1 | O9 | 81.9° | 73.3° |
| C2 | C1 | S1 | O8 | 81.9° | 175.0° |
| C2 | C1 | S1 | O7 | 81.9° | 63.4° |
| O1 | C1 | H1 | S1 | 120.7° | 119.9° |
| O1 | C1 | C2 | H3 | 58.0° | 65.0° |
| O1 | C1 | S1 | O9 | 38.4° | 166.6° |
| O1 | C1 | S1 | O8 | 38.4° | 55.0° |
| O1 | C1 | S1 | O7 | 38.4° | 56.7° |
| H1 | C1 | C2 | H3 | 59.6° | 55.0° |
| H1 | C1 | O1 | H37 | 63.1° | 180.0° |
| H1 | C1 | S1 | O9 | 159.0° | 46.7° |
| H1 | C1 | S1 | O8 | 159.0° | 65.0° |
| H1 | C1 | S1 | O7 | 159.0° | 176.6° |
| S1 | C1 | C2 | H3 | 176.7° | 175.0° |
| S1 | C1 | O1 | H37 | 61.3° | 60.0° |
| C1 | S1 | O9 | O8 | 90.0° | 111.8° |
| C1 | S1 | O9 | O7 | 90.0° | 131.5° |
| C1 | S1 | O8 | O7 | 90.0° | 116.1° |
| C1 | S1 | O8 | H2 | 90.0° | 180.0° |
| H3 | C2 | C3 | H4 | 79.7° | 175.0° |
| H3 | C2 | C3 | H5 | 160.9° | 65.0° |
| H3 | C2 | N2 | H30 | 178.5° | 144.9° |
| H4 | C3 | C4 | H32 | 168.2° | 172.4° |
| H5 | C3 | C4 | H32 | 72.4° | 67.7° |
| H6 | C7 | C6 | H27 | 23.3° | 148.3° |
| H6 | C7 | C6 | H28 | 98.7° | 26.3° |
| H6 | C7 | C4 | H32 | 25.2° | 25.4° |
| H7 | C7 | C6 | H27 | 144.8° | 24.6° |
| H7 | C7 | C6 | H28 | 22.8° | 97.4° |
| H7 | C7 | C4 | H32 | 146.6° | 98.3° |
| H8 | C9 | C10 | H9 | 160.4° | 68.7° |
| H8 | C9 | C10 | H10 | 41.9° | 171.3° |
| H8 | C9 | N3 | H31 | 147.6° | 141.1° |
| H9 | C10 | C11 | H11 | 52.6° | 173.5° |
| H10 | C10 | C11 | H11 | 171.1° | 66.5° |
| H11 | C11 | C12 | H12 | 61.7° | 55.4° |
| H11 | C11 | C12 | H13 | 178.3° | 64.5° |
| H11 | C11 | C12 | H14 | 58.4° | 175.5° |
| H11 | C11 | C13 | H15 | 61.6° | 60.0° |
| H11 | C11 | C13 | H16 | 178.3° | 60.0° |
| H11 | C11 | C13 | H17 | 58.4° | 180.0° |
| H12 | C12 | H13 | H14 | 120.1° | 120.0° |
| H15 | C13 | H16 | H17 | 120.0° | 120.0° |
| H18 | C15 | C16 | H20 | 150.7° | 64.5° |
| H19 | C15 | C16 | H20 | 30.1° | 55.5° |
| H20 | C16 | C26 | H35 | 163.4° | 148.3° |
| H20 | C16 | C26 | H36 | 41.1° | 24.5° |
| H21 | C19 | C20 | H22 | 0.1° | 0.1° |
| H22 | C20 | C21 | H23 | 0.0° | 0.1° |
| H27 | C6 | N1 | H29 | 79.5° | 78.1° |
| H28 | C6 | N1 | H29 | 42.6° | 44.0° |
| H33 | C25 | C26 | H35 | 150.5° | 148.0° |
| H33 | C25 | C26 | H36 | 28.3° | 24.3° |
| H34 | C25 | C26 | H35 | 28.5° | 25.3° |
| H34 | C25 | C26 | H36 | 93.7° | 98.3° |
| O9 | S1 | O8 | O7 | 90.0° | 127.8° |
| O9 | S1 | O8 | H2 | 90.0° | 63.9° |
| O7 | S1 | O8 | H2 | 90.0° | 63.9° |
