A1AGI
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 | 1.34Å | |
| 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 | |
| C6 | C7 | sing | 1.54Å | 1.52Å | |
| C6 | N1 | sing | 1.47Å | 1.46Å | |
| C14 | O5 | doub | 1.21Å | 1.21Å | |
| C14 | N3 | sing | 1.35Å | 1.34Å | |
| N3 | C9 | sing | 1.47Å | 1.45Å | |
| C7 | C4 | sing | 1.55Å | 1.52Å | |
| N1 | C5 | sing | 1.34Å | 1.31Å | |
| 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 | 1.53Å | |
| C8 | N2 | sing | 1.35Å | 1.33Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| 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 | |
| O1 | C1 | sing | 1.43Å | 1.41Å | |
| C6 | H1 | sing | 1.09Å | 1.10Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | S1 | sing | 1.81Å | 1.07Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| O1 | H5 | sing | 0.97Å | 0.95Å | |
| N1 | H6 | sing | 0.97Å | 1.00Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | 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 | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| C15 | H20 | sing | 1.09Å | 1.10Å | |
| C13 | H21 | sing | 1.09Å | 1.10Å | |
| C13 | H22 | sing | 1.09Å | 1.10Å | |
| C13 | H23 | sing | 1.09Å | 1.10Å | |
| C17 | H24 | sing | 1.09Å | 1.10Å | |
| C17 | H25 | sing | 1.09Å | 1.10Å | |
| C19 | H26 | sing | 1.08Å | 1.08Å | |
| C21 | H27 | sing | 1.08Å | 1.08Å | |
| C20 | H28 | sing | 1.08Å | 1.08Å | |
| C23 | H29 | sing | 1.08Å | 1.08Å | |
| C25 | H30 | sing | 1.09Å | 1.10Å | |
| C25 | H31 | sing | 1.09Å | 1.10Å | |
| C26 | H32 | sing | 1.09Å | 1.10Å | |
| C26 | H33 | sing | 1.09Å | 1.10Å | |
| C7 | H34 | sing | 1.09Å | 1.10Å | |
| C7 | H35 | sing | 1.09Å | 1.10Å | |
| N2 | H36 | sing | 0.97Å | 1.00Å | |
| N3 | H37 | sing | 0.97Å | 1.00Å | |
| S1 | O8 | sing | 1.52Å | 19.98Å | |
| S1 | O9 | doub | 1.42Å | 19.98Å | |
| S1 | O7 | doub | 1.42Å | 19.98Å | |
| O8 | H3 | 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 | H29 | 119.9° | 120.0° |
| C22 | C21 | C20 | 118.6° | 120.0° |
| C22 | C21 | H27 | 120.7° | 120.1° |
| C23 | C18 | C17 | 120.2° | 120.0° |
| C23 | C18 | C19 | 118.8° | 120.0° |
| C18 | C23 | H29 | 119.9° | 120.0° |
| C21 | C20 | C19 | 120.7° | 120.0° |
| C20 | C21 | H27 | 120.7° | 120.0° |
| C21 | C20 | H28 | 119.6° | 120.0° |
| C17 | C18 | C19 | 121.0° | 120.0° |
| C18 | C17 | N4 | 113.4° | 109.5° |
| C18 | C17 | H24 | 108.5° | 109.5° |
| C18 | C17 | H25 | 108.5° | 109.5° |
| C18 | C19 | C20 | 120.5° | 120.0° |
| C18 | C19 | H26 | 119.8° | 120.0° |
| C20 | C19 | H26 | 119.7° | 120.0° |
| C19 | C20 | H28 | 119.6° | 120.0° |
| C17 | N4 | C24 | 122.7° | 124.3° |
| C17 | N4 | C16 | 125.2° | 124.4° |
| N4 | C17 | H24 | 108.5° | 109.5° |
| N4 | C17 | H25 | 108.5° | 109.4° |
| C24 | N4 | C16 | 112.1° | 111.3° |
| N4 | C24 | O4 | 125.4° | 125.0° |
| N4 | C24 | C25 | 107.7° | 110.1° |
| N4 | C16 | C15 | 115.9° | 110.4° |
| N4 | C16 | C26 | 99.0° | 105.5° |
| N4 | C16 | H12 | 110.1° | 110.3° |
| C16 | C15 | O3 | 107.5° | 109.4° |
| C15 | C16 | C26 | 112.8° | 110.3° |
| C15 | C16 | H12 | 109.4° | 110.2° |
| C16 | C15 | H19 | 110.0° | 109.4° |
| C16 | C15 | H20 | 110.0° | 109.5° |
| C15 | O3 | C14 | 118.5° | 117.0° |
| O3 | C15 | H19 | 110.0° | 109.5° |
| O3 | C15 | H20 | 110.0° | 109.5° |
| O4 | C24 | C25 | 126.9° | 124.9° |
| C24 | C25 | C26 | 103.5° | 104.2° |
| C24 | C25 | H30 | 111.0° | 110.5° |
| C24 | C25 | H31 | 110.9° | 110.5° |
| C16 | C26 | C25 | 102.7° | 101.8° |
| C26 | C16 | H12 | 109.2° | 110.2° |
| C16 | C26 | H32 | 111.1° | 110.9° |
| C16 | C26 | H33 | 111.1° | 111.0° |
| O3 | C14 | O5 | 125.8° | 120.0° |
| O3 | C14 | N3 | 109.2° | 120.0° |
| C26 | C25 | H30 | 110.9° | 110.5° |
| C26 | C25 | H31 | 111.0° | 110.6° |
| C25 | C26 | H32 | 111.2° | 111.0° |
| C25 | C26 | H33 | 111.1° | 111.0° |
| C7 | C6 | N1 | 103.1° | 105.5° |
| C6 | C7 | C4 | 104.9° | 101.8° |
| C7 | C6 | H1 | 111.0° | 110.3° |
| C7 | C6 | H2 | 111.0° | 110.3° |
| C6 | C7 | H34 | 110.6° | 111.0° |
| C6 | C7 | H35 | 110.6° | 111.0° |
| C6 | N1 | C5 | 113.7° | 111.3° |
| N1 | C6 | H1 | 111.0° | 110.2° |
| N1 | C6 | H2 | 111.0° | 110.2° |
| C6 | N1 | H6 | 123.1° | 124.4° |
| O5 | C14 | N3 | 125.0° | 120.0° |
| C14 | N3 | C9 | 121.0° | 120.0° |
| C14 | N3 | H37 | 119.5° | 120.0° |
| N3 | C9 | C8 | 111.3° | 109.5° |
| N3 | C9 | C10 | 109.6° | 109.5° |
| N3 | C9 | H11 | 108.9° | 109.5° |
| C9 | N3 | H37 | 119.5° | 120.0° |
| C7 | C4 | C5 | 104.0° | 104.2° |
| C7 | C4 | C3 | 114.3° | 110.5° |
| C7 | C4 | H7 | 107.9° | 110.6° |
| C4 | C7 | H34 | 110.6° | 111.0° |
| C4 | C7 | H35 | 110.6° | 110.9° |
| N1 | C5 | C4 | 109.0° | 110.1° |
| N1 | C5 | O2 | 125.3° | 124.9° |
| C5 | N1 | H6 | 123.2° | 124.3° |
| O6 | C8 | C9 | 120.0° | 120.0° |
| O6 | C8 | N2 | 123.2° | 120.0° |
| C4 | C5 | O2 | 125.6° | 124.9° |
| C5 | C4 | C3 | 114.5° | 110.5° |
| C5 | C4 | H7 | 108.0° | 110.5° |
| C4 | C3 | C2 | 111.6° | 109.4° |
| C3 | C4 | H7 | 107.9° | 110.4° |
| C4 | C3 | H8 | 109.0° | 109.5° |
| C4 | C3 | H9 | 109.0° | 109.5° |
| C9 | C8 | N2 | 116.8° | 120.0° |
| C8 | C9 | C10 | 111.2° | 109.5° |
| C8 | C9 | H11 | 107.9° | 109.5° |
| C8 | N2 | C2 | 123.5° | 120.0° |
| C8 | N2 | H36 | 118.3° | 120.0° |
| C9 | C10 | C11 | 114.8° | 109.5° |
| C10 | C9 | H11 | 107.9° | 109.5° |
| C9 | C10 | H13 | 108.1° | 109.5° |
| C9 | C10 | H14 | 108.1° | 109.4° |
| C13 | C11 | C10 | 110.8° | 109.5° |
| C13 | C11 | C12 | 110.5° | 109.5° |
| C13 | C11 | H15 | 108.2° | 109.5° |
| C11 | C13 | H21 | 109.5° | 109.4° |
| C11 | C13 | H22 | 109.5° | 109.4° |
| C11 | C13 | H23 | 109.4° | 109.5° |
| C10 | C11 | C12 | 110.9° | 109.5° |
| C11 | C10 | H13 | 108.1° | 109.5° |
| C11 | C10 | H14 | 108.2° | 109.4° |
| C10 | C11 | H15 | 108.1° | 109.5° |
| C12 | C11 | H15 | 108.2° | 109.4° |
| C11 | C12 | H16 | 109.5° | 109.4° |
| C11 | C12 | H17 | 109.5° | 109.4° |
| C11 | C12 | H18 | 109.5° | 109.4° |
| N2 | C2 | C3 | 109.7° | 109.5° |
| N2 | C2 | C1 | 108.7° | 109.5° |
| N2 | C2 | H10 | 109.5° | 109.5° |
| C2 | N2 | H36 | 118.2° | 119.9° |
| C3 | C2 | C1 | 111.5° | 109.4° |
| C2 | C3 | H8 | 108.9° | 109.5° |
| C2 | C3 | H9 | 108.9° | 109.4° |
| C3 | C2 | H10 | 108.7° | 109.5° |
| C2 | C1 | O1 | 111.2° | 109.5° |
| C2 | C1 | S1 | 109.9° | 109.5° |
| C2 | C1 | H4 | 105.8° | 109.5° |
| C1 | C2 | H10 | 108.7° | 109.5° |
| O1 | C1 | S1 | 110.0° | 109.5° |
| O1 | C1 | H4 | 107.1° | 109.4° |
| C1 | O1 | H5 | 109.5° | 114.0° |
| H1 | C6 | H2 | 109.5° | 110.3° |
| S1 | C1 | H4 | 112.8° | 109.5° |
| C1 | S1 | O8 | 59.3° | 104.5° |
| C1 | S1 | O9 | 59.3° | 110.6° |
| C1 | S1 | O7 | 59.3° | 110.5° |
| H8 | C3 | H9 | 109.5° | 109.5° |
| H13 | C10 | H14 | 109.4° | 109.5° |
| H16 | C12 | H17 | 109.5° | 109.5° |
| H16 | C12 | H18 | 109.5° | 109.5° |
| H17 | C12 | H18 | 109.5° | 109.5° |
| H19 | C15 | H20 | 109.5° | 109.5° |
| H21 | C13 | H22 | 109.4° | 109.5° |
| H21 | C13 | H23 | 109.5° | 109.5° |
| H22 | C13 | H23 | 109.5° | 109.5° |
| H24 | C17 | H25 | 109.5° | 109.5° |
| H30 | C25 | H31 | 109.4° | 110.4° |
| H32 | C26 | H33 | 109.5° | 110.9° |
| H34 | C7 | H35 | 109.5° | 110.9° |
| O8 | S1 | O9 | 0.0° | 104.3° |
| O8 | S1 | O7 | 0.0° | 104.3° |
| S1 | O8 | H3 | 90.0° | 114.0° |
| O9 | S1 | O7 | 0.0° | 121.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C22 | C23 | C21 | 179.9° | 179.9° |
| CL1 | C22 | C23 | C18 | 179.9° | 180.0° |
| CL1 | C22 | C21 | C20 | 180.0° | 179.7° |
| CL1 | C22 | C21 | H27 | 0.0° | 0.0° |
| CL1 | C22 | C23 | H29 | 0.1° | 0.1° |
| C22 | C23 | C18 | H29 | 180.0° | 180.0° |
| C23 | C22 | C21 | C20 | 0.1° | 0.2° |
| C22 | C23 | C18 | C17 | 180.0° | 180.0° |
| C22 | C23 | C18 | C19 | 0.2° | 0.3° |
| C23 | C22 | C21 | H27 | 179.9° | 179.9° |
| C21 | C22 | C23 | C18 | 0.0° | 0.1° |
| C22 | C21 | C20 | H27 | 180.0° | 179.7° |
| C22 | C21 | C20 | C19 | 0.1° | 0.2° |
| C22 | C21 | C20 | H28 | 179.9° | 179.8° |
| C21 | C22 | C23 | H29 | 180.0° | 180.0° |
| C23 | C18 | C17 | C19 | 179.8° | 179.7° |
| C23 | C18 | C19 | C20 | 0.3° | 0.3° |
| C23 | C18 | C17 | N4 | 163.2° | 90.3° |
| C23 | C18 | C17 | H24 | 76.2° | 29.7° |
| C23 | C18 | C17 | H25 | 42.7° | 149.7° |
| C23 | C18 | C19 | H26 | 179.7° | 179.8° |
| C21 | C20 | C19 | C18 | 0.1° | 0.0° |
| C21 | C20 | C19 | H28 | 180.0° | 180.0° |
| C21 | C20 | C19 | H26 | 179.9° | 179.9° |
| C17 | C18 | C19 | C20 | 179.9° | 180.0° |
| C18 | C17 | N4 | H24 | 120.6° | 120.0° |
| C18 | C17 | N4 | H25 | 120.6° | 120.0° |
| C18 | C17 | N4 | C24 | 110.6° | 90.0° |
| C18 | C17 | N4 | C16 | 68.6° | 90.0° |
| C18 | C17 | H24 | H25 | 118.2° | 120.0° |
| C17 | C18 | C19 | H26 | 0.1° | 0.1° |
| C17 | C18 | C23 | H29 | 0.0° | 0.0° |
| C18 | C19 | C20 | H26 | 180.0° | 179.9° |
| C19 | C18 | C17 | N4 | 17.0° | 90.0° |
| C19 | C18 | C17 | H24 | 103.6° | 150.0° |
| C19 | C18 | C17 | H25 | 137.5° | 30.0° |
| C18 | C19 | C20 | H28 | 179.9° | 180.0° |
| C19 | C18 | C23 | H29 | 179.8° | 179.7° |
| C19 | C20 | C21 | H27 | 179.9° | 179.9° |
| C17 | N4 | C24 | C16 | 179.4° | 180.0° |
| C17 | N4 | C16 | C15 | 23.6° | 43.9° |
| C17 | N4 | C24 | O4 | 20.8° | 0.3° |
| C17 | N4 | C24 | C25 | 161.1° | 179.6° |
| C17 | N4 | C16 | C26 | 144.5° | 163.0° |
| C17 | N4 | C16 | H12 | 101.1° | 78.0° |
| N4 | C17 | H24 | H25 | 118.2° | 120.0° |
| C24 | N4 | C16 | C15 | 157.0° | 136.1° |
| N4 | C24 | O4 | C25 | 177.7° | 180.0° |
| C24 | N4 | C16 | C26 | 36.1° | 17.0° |
| N4 | C24 | C25 | C26 | 6.2° | 16.3° |
| C24 | N4 | C16 | H12 | 78.2° | 102.0° |
| C24 | N4 | C17 | H24 | 9.9° | 30.0° |
| C24 | N4 | C17 | H25 | 128.8° | 150.0° |
| N4 | C24 | C25 | H30 | 112.9° | 102.4° |
| N4 | C24 | C25 | H31 | 125.2° | 135.1° |
| N4 | C16 | C15 | C26 | 113.2° | 116.1° |
| N4 | C16 | C15 | H12 | 125.1° | 122.0° |
| N4 | C16 | C15 | O3 | 145.6° | 62.6° |
| C16 | N4 | C24 | O4 | 158.6° | 179.7° |
| C16 | N4 | C24 | C25 | 19.5° | 0.4° |
| N4 | C16 | C26 | H12 | 115.0° | 119.0° |
| N4 | C16 | C26 | C25 | 36.7° | 25.4° |
| N4 | C16 | C15 | H19 | 25.9° | 57.4° |
| N4 | C16 | C15 | H20 | 94.7° | 177.4° |
| C16 | N4 | C17 | H24 | 170.8° | 150.0° |
| C16 | N4 | C17 | H25 | 51.9° | 30.0° |
| N4 | C16 | C26 | H32 | 82.2° | 92.7° |
| N4 | C16 | C26 | H33 | 155.6° | 143.6° |
| C16 | C15 | O3 | H19 | 119.7° | 119.9° |
| C16 | C15 | O3 | H20 | 119.7° | 120.0° |
| C15 | C16 | C26 | H12 | 121.8° | 121.9° |
| C16 | C15 | O3 | C14 | 68.2° | 180.0° |
| C15 | C16 | C26 | C25 | 159.8° | 144.5° |
| C16 | C15 | H19 | H20 | 120.9° | 120.0° |
| C15 | C16 | C26 | H32 | 40.9° | 26.4° |
| C15 | C16 | C26 | H33 | 81.3° | 97.3° |
| O3 | C15 | C16 | C26 | 32.4° | 53.6° |
| C15 | O3 | C14 | O5 | 11.6° | 0.1° |
| C15 | O3 | C14 | N3 | 169.0° | 180.0° |
| O3 | C15 | C16 | H12 | 89.3° | 175.5° |
| O3 | C15 | H19 | H20 | 120.9° | 120.1° |
| O4 | C24 | C25 | C26 | 175.8° | 163.7° |
| O4 | C24 | C25 | H30 | 65.2° | 77.6° |
| O4 | C24 | C25 | H31 | 56.7° | 44.9° |
| C24 | C25 | C26 | C16 | 27.3° | 24.8° |
| C24 | C25 | C26 | H30 | 119.1° | 118.7° |
| C24 | C25 | C26 | H31 | 119.0° | 118.7° |
| C24 | C25 | H30 | H31 | 122.7° | 122.5° |
| C24 | C25 | C26 | H32 | 91.6° | 93.3° |
| C24 | C25 | C26 | H33 | 146.2° | 142.9° |
| C16 | C26 | C25 | H32 | 118.9° | 118.1° |
| C16 | C26 | C25 | H33 | 118.9° | 118.1° |
| C26 | C16 | C15 | H19 | 87.3° | 173.5° |
| C26 | C16 | C15 | H20 | 152.1° | 66.4° |
| C16 | C26 | C25 | H30 | 91.8° | 93.9° |
| C16 | C26 | C25 | H31 | 146.3° | 143.5° |
| C16 | C26 | H32 | H33 | 123.1° | 123.7° |
| O3 | C14 | O5 | N3 | 179.2° | 179.9° |
| O3 | C14 | N3 | C9 | 165.6° | 180.0° |
| C14 | O3 | C15 | H19 | 172.1° | 60.0° |
| C14 | O3 | C15 | H20 | 51.5° | 60.1° |
| O3 | C14 | N3 | H37 | 14.4° | 0.1° |
| C25 | C26 | C16 | H12 | 78.3° | 93.6° |
| C26 | C25 | H30 | H31 | 122.8° | 122.7° |
| C25 | C26 | H32 | H33 | 123.2° | 123.9° |
| C7 | C6 | N1 | H1 | 119.0° | 119.0° |
| C7 | C6 | N1 | H2 | 119.0° | 119.0° |
| C6 | C7 | C4 | H34 | 119.3° | 118.1° |
| C6 | C7 | C4 | H35 | 119.3° | 118.1° |
| C7 | C6 | N1 | C5 | 20.4° | 17.0° |
| C6 | C7 | C4 | C5 | 17.9° | 24.8° |
| C6 | C7 | C4 | C3 | 143.4° | 93.9° |
| C7 | C6 | H1 | H2 | 122.9° | 122.0° |
| C7 | C6 | N1 | H6 | 159.7° | 163.0° |
| C6 | C7 | C4 | H7 | 96.6° | 143.6° |
| C6 | C7 | H34 | H35 | 122.1° | 123.8° |
| N1 | C6 | C7 | C4 | 22.5° | 25.5° |
| C6 | N1 | C5 | H6 | 180.0° | 180.0° |
| C6 | N1 | C5 | C4 | 9.1° | 0.4° |
| C6 | N1 | C5 | O2 | 169.5° | 179.5° |
| N1 | C6 | H1 | H2 | 123.0° | 121.9° |
| N1 | C6 | C7 | H34 | 141.8° | 92.7° |
| N1 | C6 | C7 | H35 | 96.8° | 143.5° |
| O5 | C14 | N3 | C9 | 13.8° | 0.1° |
| O5 | C14 | N3 | H37 | 166.2° | 180.0° |
| C14 | N3 | C9 | H37 | 180.0° | 180.0° |
| C14 | N3 | C9 | C8 | 89.6° | 155.0° |
| C14 | N3 | C9 | C10 | 147.0° | 85.1° |
| C14 | N3 | C9 | H11 | 29.2° | 35.0° |
| N3 | C9 | C8 | O6 | 29.6° | 0.0° |
| N3 | C9 | C8 | C10 | 122.5° | 120.0° |
| N3 | C9 | C8 | H11 | 119.4° | 120.0° |
| N3 | C9 | C8 | N2 | 149.5° | 180.0° |
| N3 | C9 | C10 | H11 | 118.5° | 120.0° |
| N3 | C9 | C10 | C11 | 37.6° | 65.1° |
| N3 | C9 | C10 | H13 | 83.2° | 55.0° |
| N3 | C9 | C10 | H14 | 158.4° | 175.0° |
| C7 | C4 | C5 | N1 | 6.2° | 16.2° |
| C7 | C4 | C5 | C3 | 125.4° | 118.7° |
| C7 | C4 | C5 | H7 | 114.4° | 118.8° |
| C7 | C4 | C5 | O2 | 175.2° | 163.8° |
| C7 | C4 | C3 | H7 | 120.0° | 122.7° |
| C7 | C4 | C3 | C2 | 72.8° | 178.8° |
| C4 | C7 | C6 | H1 | 141.5° | 144.4° |
| C4 | C7 | C6 | H2 | 96.5° | 93.6° |
| C7 | C4 | C3 | H8 | 47.5° | 58.8° |
| C7 | C4 | C3 | H9 | 166.9° | 61.3° |
| C4 | C7 | H34 | H35 | 122.1° | 123.8° |
| N1 | C5 | C4 | O2 | 178.5° | 180.0° |
| N1 | C5 | C4 | C3 | 131.6° | 102.4° |
| C5 | N1 | C6 | H1 | 139.3° | 136.0° |
| C5 | N1 | C6 | H2 | 98.6° | 102.0° |
| N1 | C5 | C4 | H7 | 108.2° | 135.1° |
| O6 | C8 | C9 | N2 | 179.1° | 179.9° |
| O6 | C8 | C9 | C10 | 92.9° | 120.0° |
| O6 | C8 | N2 | C2 | 1.7° | 0.1° |
| O6 | C8 | C9 | H11 | 149.0° | 120.0° |
| O6 | C8 | N2 | H36 | 178.3° | 180.0° |
| C5 | C4 | C3 | H7 | 120.2° | 122.6° |
| C5 | C4 | C3 | C2 | 167.5° | 66.5° |
| C4 | C5 | N1 | H6 | 170.9° | 179.6° |
| C5 | C4 | C3 | H8 | 72.2° | 173.5° |
| C5 | C4 | C3 | H9 | 47.2° | 53.5° |
| C5 | C4 | C7 | H34 | 137.2° | 93.3° |
| C5 | C4 | C7 | H35 | 101.4° | 142.9° |
| O2 | C5 | C4 | C3 | 49.8° | 77.6° |
| O2 | C5 | N1 | H6 | 10.5° | 0.4° |
| O2 | C5 | C4 | H7 | 70.3° | 45.0° |
| C4 | C3 | C2 | N2 | 74.1° | 65.0° |
| C4 | C3 | C2 | H8 | 120.3° | 120.0° |
| C4 | C3 | C2 | H9 | 120.3° | 120.0° |
| C4 | C3 | C2 | C1 | 165.4° | 175.0° |
| C4 | C3 | H8 | H9 | 119.1° | 120.0° |
| C4 | C3 | C2 | H10 | 45.6° | 55.0° |
| C3 | C4 | C7 | H34 | 97.3° | 148.0° |
| C3 | C4 | C7 | H35 | 24.1° | 24.3° |
| C8 | C9 | C10 | H11 | 118.1° | 120.0° |
| C8 | C9 | C10 | C11 | 161.0° | 175.0° |
| C9 | C8 | N2 | C2 | 177.4° | 180.0° |
| C8 | C9 | C10 | H13 | 40.3° | 65.0° |
| C8 | C9 | C10 | H14 | 78.2° | 55.0° |
| C9 | C8 | N2 | H36 | 2.7° | 0.1° |
| C8 | C9 | N3 | H37 | 90.3° | 25.0° |
| N2 | C8 | C9 | C10 | 88.0° | 60.0° |
| C8 | N2 | C2 | H36 | 180.0° | 179.9° |
| C8 | N2 | C2 | C3 | 120.3° | 155.0° |
| C8 | N2 | C2 | C1 | 117.5° | 85.1° |
| C8 | N2 | C2 | H10 | 1.1° | 35.0° |
| N2 | C8 | C9 | H11 | 30.0° | 60.1° |
| C9 | C10 | C11 | C13 | 51.9° | 64.9° |
| C9 | C10 | C11 | H13 | 120.8° | 120.0° |
| C9 | C10 | C11 | H14 | 120.8° | 119.9° |
| C9 | C10 | C11 | C12 | 175.0° | 175.0° |
| C9 | C10 | H13 | H14 | 117.6° | 120.0° |
| C9 | C10 | C11 | H15 | 66.5° | 55.1° |
| C10 | C9 | N3 | H37 | 33.0° | 95.0° |
| C13 | C11 | C10 | C12 | 123.1° | 120.0° |
| C13 | C11 | C10 | H15 | 118.4° | 120.0° |
| C13 | C11 | C12 | H15 | 118.3° | 120.0° |
| C13 | C11 | C10 | H13 | 172.7° | 175.0° |
| C13 | C11 | C10 | H14 | 68.9° | 55.0° |
| C13 | C11 | C12 | H16 | 180.0° | 60.0° |
| C13 | C11 | C12 | H17 | 60.0° | 180.0° |
| C13 | C11 | C12 | H18 | 60.0° | 60.0° |
| C11 | C13 | H21 | H22 | 120.0° | 120.0° |
| C11 | C13 | H21 | H23 | 120.0° | 120.0° |
| C11 | C13 | H22 | H23 | 120.0° | 120.0° |
| C10 | C11 | C12 | H15 | 118.4° | 120.0° |
| C11 | C10 | C9 | H11 | 80.9° | 55.0° |
| C11 | C10 | H13 | H14 | 117.6° | 120.0° |
| C10 | C11 | C12 | H16 | 56.7° | 180.0° |
| C10 | C11 | C12 | H17 | 63.3° | 60.0° |
| C10 | C11 | C12 | H18 | 176.7° | 60.0° |
| C10 | C11 | C13 | H21 | 180.0° | 60.0° |
| C10 | C11 | C13 | H22 | 60.0° | 60.0° |
| C10 | C11 | C13 | H23 | 60.0° | 180.0° |
| C12 | C11 | C10 | H13 | 64.2° | 55.0° |
| C12 | C11 | C10 | H14 | 54.2° | 65.1° |
| C11 | C12 | H16 | H17 | 120.0° | 119.9° |
| C11 | C12 | H16 | H18 | 120.0° | 119.9° |
| C11 | C12 | H17 | H18 | 120.0° | 120.0° |
| C12 | C11 | C13 | H21 | 56.6° | 60.0° |
| C12 | C11 | C13 | H22 | 63.4° | 180.0° |
| C12 | C11 | C13 | H23 | 176.6° | 60.0° |
| N2 | C2 | C3 | C1 | 120.5° | 120.0° |
| N2 | C2 | C3 | H10 | 119.7° | 120.0° |
| N2 | C2 | C1 | H10 | 119.2° | 120.0° |
| N2 | C2 | C1 | O1 | 66.1° | 65.0° |
| N2 | C2 | C1 | S1 | 56.0° | 55.0° |
| N2 | C2 | C1 | H4 | 178.0° | 175.1° |
| N2 | C2 | C3 | H8 | 165.5° | 175.0° |
| N2 | C2 | C3 | H9 | 46.2° | 55.0° |
| C3 | C2 | C1 | H10 | 119.8° | 120.0° |
| C3 | C2 | C1 | O1 | 172.9° | 175.0° |
| C3 | C2 | C1 | S1 | 65.1° | 65.0° |
| C3 | C2 | C1 | H4 | 57.0° | 55.0° |
| C2 | C3 | C4 | H7 | 47.3° | 56.1° |
| C2 | C3 | H8 | H9 | 119.0° | 120.0° |
| C3 | C2 | N2 | H36 | 59.7° | 25.0° |
| C2 | C1 | O1 | S1 | 122.0° | 120.0° |
| C2 | C1 | O1 | H4 | 115.1° | 120.0° |
| C2 | C1 | S1 | H4 | 117.8° | 120.0° |
| C2 | C1 | O1 | H5 | 180.0° | 60.0° |
| C1 | C2 | C3 | H8 | 45.1° | 55.0° |
| C1 | C2 | C3 | H9 | 74.3° | 65.0° |
| C1 | C2 | N2 | H36 | 62.4° | 95.0° |
| C2 | C1 | S1 | O8 | 84.0° | 180.0° |
| C2 | C1 | S1 | O9 | 84.0° | 68.4° |
| C2 | C1 | S1 | O7 | 84.0° | 68.4° |
| O1 | C1 | S1 | H4 | 119.4° | 120.0° |
| O1 | C1 | C2 | H10 | 53.1° | 55.0° |
| O1 | C1 | S1 | O8 | 153.2° | 60.0° |
| O1 | C1 | S1 | O9 | 153.2° | 171.6° |
| O1 | C1 | S1 | O7 | 153.2° | 51.7° |
| H1 | C6 | N1 | H6 | 40.7° | 44.0° |
| H1 | C6 | C7 | H34 | 99.2° | 26.3° |
| H1 | C6 | C7 | H35 | 22.2° | 97.5° |
| H2 | C6 | N1 | H6 | 81.4° | 78.0° |
| H2 | C6 | C7 | H34 | 22.8° | 148.3° |
| H2 | C6 | C7 | H35 | 144.2° | 24.5° |
| S1 | C1 | O1 | H5 | 58.0° | 60.0° |
| S1 | C1 | C2 | H10 | 175.1° | 175.0° |
| C1 | S1 | O8 | O9 | 90.0° | 116.1° |
| C1 | S1 | O8 | O7 | 90.0° | 116.1° |
| C1 | S1 | O9 | O7 | 90.0° | 131.5° |
| C1 | S1 | O8 | H3 | 90.0° | 180.0° |
| H4 | C1 | O1 | H5 | 64.9° | 179.9° |
| H4 | C1 | C2 | H10 | 62.8° | 65.0° |
| H4 | C1 | S1 | O8 | 33.8° | 60.0° |
| H4 | C1 | S1 | O9 | 33.8° | 51.7° |
| H4 | C1 | S1 | O7 | 33.8° | 171.6° |
| H7 | C4 | C3 | H8 | 167.6° | 63.9° |
| H7 | C4 | C3 | H9 | 73.0° | 176.1° |
| H7 | C4 | C7 | H34 | 22.7° | 25.4° |
| H7 | C4 | C7 | H35 | 144.1° | 98.3° |
| H8 | C3 | C2 | H10 | 74.8° | 65.0° |
| H9 | C3 | C2 | H10 | 165.9° | 175.0° |
| H10 | C2 | N2 | H36 | 178.9° | 145.0° |
| H11 | C9 | C10 | H13 | 158.4° | 175.0° |
| H11 | C9 | C10 | H14 | 39.9° | 65.0° |
| H11 | C9 | N3 | H37 | 150.8° | 145.0° |
| H12 | C16 | C15 | H19 | 151.0° | 64.6° |
| H12 | C16 | C15 | H20 | 30.4° | 55.5° |
| H12 | C16 | C26 | H32 | 162.7° | 148.3° |
| H12 | C16 | C26 | H33 | 40.6° | 24.6° |
| H13 | C10 | C11 | H15 | 54.2° | 65.0° |
| H14 | C10 | C11 | H15 | 172.7° | 175.0° |
| H15 | C11 | C12 | H16 | 61.7° | 60.0° |
| H15 | C11 | C12 | H17 | 178.3° | 60.0° |
| H15 | C11 | C12 | H18 | 58.3° | 180.0° |
| H15 | C11 | C13 | H21 | 61.7° | 180.0° |
| H15 | C11 | C13 | H22 | 178.4° | 60.0° |
| H15 | C11 | C13 | H23 | 58.4° | 60.0° |
| H16 | C12 | H17 | H18 | 120.0° | 120.1° |
| H21 | C13 | H22 | H23 | 120.0° | 120.0° |
| H26 | C19 | C20 | H28 | 0.1° | 0.1° |
| H27 | C21 | C20 | H28 | 0.1° | 0.1° |
| H30 | C25 | C26 | H32 | 149.3° | 148.0° |
| H30 | C25 | C26 | H33 | 27.1° | 24.2° |
| H31 | C25 | C26 | H32 | 27.4° | 25.4° |
| H31 | C25 | C26 | H33 | 94.8° | 98.4° |
| O8 | S1 | O9 | O7 | 90.0° | 116.7° |
| O9 | S1 | O8 | H3 | 90.0° | 63.9° |
| O7 | S1 | O8 | H3 | 90.0° | 63.9° |
