AY1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| O1 | C1 | doub | 1.21Å | 1.20Å | |
| C5 | C6 | doub | 1.40Å | 1.38Å | Aromatic |
| C1 | N1 | sing | 1.35Å | 1.43Å | |
| C2 | N1 | sing | 1.40Å | 1.36Å | |
| C2 | C7 | doub | 1.39Å | 1.42Å | Aromatic |
| C6 | C7 | sing | 1.40Å | 1.45Å | Aromatic |
| C6 | C8 | sing | 1.48Å | 1.48Å | |
| C7 | O2 | sing | 1.36Å | 1.22Å | |
| N2 | C8 | sing | 1.35Å | 1.32Å | |
| N2 | C9 | sing | 1.46Å | 1.47Å | |
| C8 | O3 | doub | 1.22Å | 1.22Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C10 | C9 | sing | 1.53Å | 1.59Å | |
| C10 | O4 | sing | 1.43Å | 1.49Å | |
| C9 | C17 | sing | 1.51Å | 1.52Å | |
| O5 | C12 | doub | 1.21Å | 1.21Å | |
| O4 | C12 | sing | 1.31Å | 1.39Å | |
| C12 | C13 | sing | 1.49Å | 1.49Å | |
| C17 | O6 | sing | 1.35Å | 1.35Å | |
| C17 | O7 | doub | 1.21Å | 1.21Å | |
| C19 | C20 | sing | 1.53Å | 1.54Å | |
| C19 | C18 | sing | 1.53Å | 1.54Å | |
| O6 | C15 | sing | 1.47Å | 1.52Å | |
| C20 | C21 | sing | 1.53Å | 1.54Å | |
| C13 | C18 | sing | 1.53Å | 1.57Å | |
| C13 | C14 | sing | 1.54Å | 1.56Å | |
| C21 | C22 | sing | 1.53Å | 1.53Å | |
| C14 | C15 | sing | 1.55Å | 1.62Å | |
| C14 | O8 | sing | 1.45Å | 1.49Å | |
| C15 | C16 | sing | 1.53Å | 1.52Å | |
| O9 | C24 | doub | 1.21Å | 1.22Å | |
| O8 | C24 | sing | 1.34Å | 1.43Å | |
| C22 | C23 | sing | 1.53Å | 1.53Å | |
| C24 | C25 | sing | 1.51Å | 1.49Å | |
| C25 | C26 | sing | 1.53Å | 1.53Å | |
| C25 | C27 | sing | 1.53Å | 1.54Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C4 | H10 | sing | 1.08Å | 1.08Å | |
| N2 | H11 | sing | 0.97Å | 1.00Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H21 | sing | 1.09Å | 1.10Å | |
| C20 | H22 | sing | 1.09Å | 1.10Å | |
| C21 | 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 | |
| C23 | H28 | sing | 1.09Å | 1.10Å | |
| C23 | H29 | sing | 1.09Å | 1.10Å | |
| C25 | H30 | sing | 1.09Å | 1.10Å | |
| C26 | H31 | sing | 1.09Å | 1.10Å | |
| C26 | H32 | sing | 1.09Å | 1.10Å | |
| C26 | H33 | sing | 1.09Å | 1.10Å | |
| C27 | H34 | sing | 1.09Å | 1.10Å | |
| C27 | H35 | sing | 1.09Å | 1.10Å | |
| C27 | H36 | sing | 1.09Å | 1.10Å | |
| N1 | H37 | sing | 0.97Å | 1.00Å | |
| O2 | H38 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C4 | C5 | 122.3° | 120.3° |
| C4 | C3 | C2 | 120.1° | 120.3° |
| C4 | C3 | H2 | 119.9° | 119.8° |
| C3 | C4 | H10 | 118.8° | 119.9° |
| C4 | C5 | C6 | 119.1° | 120.1° |
| C4 | C5 | H3 | 120.5° | 120.0° |
| C5 | C4 | H10 | 118.8° | 119.8° |
| C3 | C2 | N1 | 129.0° | 120.0° |
| C3 | C2 | C7 | 118.1° | 120.0° |
| C2 | C3 | H2 | 120.0° | 119.9° |
| O1 | C1 | N1 | 118.8° | 120.0° |
| O1 | C1 | H1 | 120.6° | 120.0° |
| C5 | C6 | C7 | 119.2° | 119.7° |
| C5 | C6 | C8 | 126.4° | 120.2° |
| C6 | C5 | H3 | 120.5° | 119.9° |
| C1 | N1 | C2 | 125.2° | 120.0° |
| N1 | C1 | H1 | 120.6° | 120.0° |
| C1 | N1 | H37 | 117.4° | 120.0° |
| N1 | C2 | C7 | 112.9° | 120.0° |
| C2 | N1 | H37 | 117.4° | 120.0° |
| C2 | C7 | C6 | 121.1° | 119.6° |
| C2 | C7 | O2 | 116.5° | 120.2° |
| C7 | C6 | C8 | 114.4° | 120.1° |
| C6 | C7 | O2 | 122.4° | 120.2° |
| C6 | C8 | N2 | 123.0° | 120.0° |
| C6 | C8 | O3 | 114.8° | 120.0° |
| C7 | O2 | H38 | 109.5° | 114.0° |
| C8 | N2 | C9 | 127.8° | 120.0° |
| N2 | C8 | O3 | 122.2° | 119.9° |
| C8 | N2 | H11 | 116.1° | 120.0° |
| N2 | C9 | C10 | 108.8° | 109.8° |
| N2 | C9 | C17 | 103.8° | 109.6° |
| N2 | C9 | H4 | 112.8° | 109.6° |
| C9 | N2 | H11 | 116.1° | 120.0° |
| C11 | C10 | C9 | 118.0° | 109.1° |
| C11 | C10 | O4 | 103.9° | 109.1° |
| C10 | C11 | H5 | 109.5° | 109.5° |
| C10 | C11 | H6 | 109.5° | 109.5° |
| C10 | C11 | H7 | 109.4° | 109.5° |
| C11 | C10 | H12 | 109.5° | 109.1° |
| C9 | C10 | O4 | 106.5° | 111.6° |
| C10 | C9 | C17 | 108.1° | 108.6° |
| C10 | C9 | H4 | 111.0° | 109.6° |
| C9 | C10 | H12 | 108.7° | 109.1° |
| C10 | O4 | C12 | 118.8° | 125.1° |
| O4 | C10 | H12 | 110.0° | 109.0° |
| C9 | C17 | O6 | 109.3° | 118.1° |
| C9 | C17 | O7 | 127.6° | 121.0° |
| C17 | C9 | H4 | 112.0° | 109.6° |
| O5 | C12 | O4 | 122.2° | 115.8° |
| O5 | C12 | C13 | 128.5° | 115.8° |
| O4 | C12 | C13 | 109.3° | 128.4° |
| C12 | C13 | C18 | 107.5° | 109.5° |
| C12 | C13 | C14 | 109.2° | 109.2° |
| C12 | C13 | H8 | 112.0° | 109.6° |
| O6 | C17 | O7 | 122.8° | 121.0° |
| C17 | O6 | C15 | 113.8° | 115.0° |
| C20 | C19 | C18 | 110.4° | 109.5° |
| C19 | C20 | C21 | 113.8° | 109.5° |
| C20 | C19 | H19 | 109.3° | 109.5° |
| C20 | C19 | H20 | 109.2° | 109.5° |
| C19 | C20 | H21 | 108.4° | 109.5° |
| C19 | C20 | H22 | 108.4° | 109.5° |
| C19 | C18 | C13 | 111.8° | 109.4° |
| C19 | C18 | H17 | 108.9° | 109.5° |
| C19 | C18 | H18 | 108.9° | 109.5° |
| C18 | C19 | H19 | 109.2° | 109.5° |
| C18 | C19 | H20 | 109.2° | 109.4° |
| O6 | C15 | C14 | 94.5° | 104.3° |
| O6 | C15 | C16 | 108.9° | 110.5° |
| O6 | C15 | H13 | 114.0° | 110.4° |
| C20 | C21 | C22 | 112.0° | 109.5° |
| C21 | C20 | H21 | 108.4° | 109.5° |
| C21 | C20 | H22 | 108.4° | 109.4° |
| C20 | C21 | H23 | 108.8° | 109.5° |
| C20 | C21 | H24 | 108.8° | 109.5° |
| C18 | C13 | C14 | 106.0° | 109.5° |
| C18 | C13 | H8 | 110.9° | 109.5° |
| C13 | C18 | H17 | 108.9° | 109.6° |
| C13 | C18 | H18 | 108.9° | 109.5° |
| C13 | C14 | C15 | 110.4° | 106.4° |
| C13 | C14 | O8 | 100.0° | 110.0° |
| C14 | C13 | H8 | 111.0° | 109.6° |
| C13 | C14 | H9 | 115.3° | 110.0° |
| C21 | C22 | C23 | 112.0° | 109.5° |
| C22 | C21 | H23 | 108.9° | 109.5° |
| C22 | C21 | H24 | 108.9° | 109.5° |
| C21 | C22 | H25 | 108.8° | 109.5° |
| C21 | C22 | H26 | 108.9° | 109.5° |
| C15 | C14 | O8 | 98.5° | 110.1° |
| C14 | C15 | C16 | 111.5° | 110.5° |
| C15 | C14 | H9 | 114.2° | 110.1° |
| C14 | C15 | H13 | 112.4° | 110.4° |
| C14 | O8 | C24 | 107.5° | 117.0° |
| O8 | C14 | H9 | 116.5° | 110.2° |
| C16 | C15 | H13 | 113.9° | 110.5° |
| C15 | C16 | H14 | 109.5° | 109.5° |
| C15 | C16 | H15 | 109.5° | 109.5° |
| C15 | C16 | H16 | 109.5° | 109.4° |
| O9 | C24 | O8 | 117.9° | 120.0° |
| O9 | C24 | C25 | 122.2° | 120.0° |
| O8 | C24 | C25 | 119.9° | 120.0° |
| C23 | C22 | H25 | 108.8° | 109.5° |
| C23 | C22 | H26 | 108.8° | 109.5° |
| C22 | C23 | H27 | 109.5° | 109.5° |
| C22 | C23 | H28 | 109.5° | 109.5° |
| C22 | C23 | H29 | 109.4° | 109.5° |
| C24 | C25 | C26 | 107.2° | 109.5° |
| C24 | C25 | C27 | 107.7° | 109.5° |
| C24 | C25 | H30 | 109.9° | 109.4° |
| C26 | C25 | C27 | 113.3° | 109.5° |
| C26 | C25 | H30 | 109.5° | 109.5° |
| C25 | C26 | H31 | 109.5° | 109.5° |
| C25 | C26 | H32 | 109.5° | 109.5° |
| C25 | C26 | H33 | 109.5° | 109.5° |
| C27 | C25 | H30 | 109.3° | 109.4° |
| C25 | C27 | H34 | 109.5° | 109.5° |
| C25 | C27 | H35 | 109.5° | 109.5° |
| C25 | C27 | H36 | 109.5° | 109.4° |
| H5 | C11 | H6 | 109.5° | 109.5° |
| H5 | C11 | H7 | 109.4° | 109.5° |
| H6 | C11 | H7 | 109.5° | 109.4° |
| H14 | C16 | H15 | 109.4° | 109.5° |
| H14 | C16 | H16 | 109.5° | 109.5° |
| H15 | C16 | H16 | 109.5° | 109.5° |
| H17 | C18 | H18 | 109.5° | 109.4° |
| H19 | C19 | H20 | 109.5° | 109.5° |
| H21 | C20 | H22 | 109.5° | 109.5° |
| H23 | C21 | H24 | 109.5° | 109.4° |
| H25 | C22 | H26 | 109.4° | 109.5° |
| H27 | C23 | H28 | 109.5° | 109.5° |
| H27 | C23 | H29 | 109.5° | 109.5° |
| H28 | C23 | H29 | 109.5° | 109.5° |
| H31 | C26 | H32 | 109.5° | 109.4° |
| H31 | C26 | H33 | 109.5° | 109.5° |
| H32 | C26 | H33 | 109.5° | 109.4° |
| H34 | C27 | H35 | 109.5° | 109.5° |
| H34 | C27 | H36 | 109.5° | 109.4° |
| H35 | C27 | H36 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C4 | C5 | H10 | 180.0° | 180.0° |
| C4 | C3 | C2 | H2 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.5° | 0.3° |
| C4 | C3 | C2 | N1 | 179.6° | 180.0° |
| C4 | C3 | C2 | C7 | 0.9° | 0.3° |
| C3 | C4 | C5 | H3 | 179.5° | 180.0° |
| C5 | C4 | C3 | C2 | 1.2° | 0.0° |
| C4 | C5 | C6 | H3 | 180.0° | 179.7° |
| C4 | C5 | C6 | C7 | 0.3° | 0.3° |
| C4 | C5 | C6 | C8 | 179.5° | 179.7° |
| C5 | C4 | C3 | H2 | 178.8° | 179.9° |
| C3 | C2 | N1 | C1 | 0.0° | 33.6° |
| C3 | C2 | N1 | C7 | 179.5° | 179.7° |
| C3 | C2 | C7 | C6 | 0.1° | 0.3° |
| C3 | C2 | C7 | O2 | 180.0° | 179.7° |
| C2 | C3 | C4 | H10 | 178.8° | 180.0° |
| C3 | C2 | N1 | H37 | 179.9° | 146.4° |
| O1 | C1 | N1 | H1 | 180.0° | 179.7° |
| O1 | C1 | N1 | C2 | 0.2° | 3.8° |
| O1 | C1 | N1 | H37 | 179.8° | 176.2° |
| C5 | C6 | C7 | C2 | 0.5° | 0.0° |
| C5 | C6 | C7 | C8 | 179.2° | 180.0° |
| C5 | C6 | C7 | O2 | 179.3° | 180.0° |
| C5 | C6 | C8 | N2 | 0.1° | 0.0° |
| C5 | C6 | C8 | O3 | 179.4° | 180.0° |
| C6 | C5 | C4 | H10 | 179.5° | 179.7° |
| C1 | N1 | C2 | H37 | 180.0° | 180.0° |
| C1 | N1 | C2 | C7 | 179.5° | 146.7° |
| N1 | C2 | C7 | C6 | 179.7° | 180.0° |
| N1 | C2 | C7 | O2 | 0.4° | 0.0° |
| C2 | N1 | C1 | H1 | 179.8° | 175.9° |
| N1 | C2 | C3 | H2 | 0.4° | 0.1° |
| C2 | C7 | C6 | O2 | 179.9° | 180.0° |
| C2 | C7 | C6 | C8 | 179.8° | 180.0° |
| C7 | C2 | C3 | H2 | 179.1° | 179.8° |
| C7 | C2 | N1 | H37 | 0.4° | 33.3° |
| C2 | C7 | O2 | H38 | 179.9° | 90.0° |
| C7 | C6 | C8 | N2 | 179.3° | 180.0° |
| C7 | C6 | C8 | O3 | 0.2° | 0.0° |
| C7 | C6 | C5 | H3 | 179.6° | 180.0° |
| C6 | C7 | O2 | H38 | 0.0° | 90.0° |
| C8 | C6 | C7 | O2 | 0.1° | 0.0° |
| C6 | C8 | N2 | O3 | 179.5° | 180.0° |
| C6 | C8 | N2 | C9 | 171.0° | 180.0° |
| C8 | C6 | C5 | H3 | 0.5° | 0.0° |
| C6 | C8 | N2 | H11 | 9.1° | 0.0° |
| C8 | N2 | C9 | H11 | 180.0° | 180.0° |
| C8 | N2 | C9 | C10 | 64.0° | 155.8° |
| C8 | N2 | C9 | C17 | 50.9° | 85.0° |
| C8 | N2 | C9 | H4 | 172.4° | 35.4° |
| C9 | N2 | C8 | O3 | 9.5° | 0.0° |
| N2 | C9 | C10 | C11 | 50.3° | 63.3° |
| N2 | C9 | C10 | C17 | 112.1° | 119.8° |
| N2 | C9 | C10 | H4 | 124.7° | 120.4° |
| N2 | C9 | C10 | O4 | 166.5° | 57.2° |
| N2 | C9 | C17 | H4 | 122.0° | 120.3° |
| N2 | C9 | C17 | O6 | 121.3° | 177.4° |
| N2 | C9 | C17 | O7 | 64.7° | 2.6° |
| N2 | C9 | C10 | H12 | 75.1° | 177.7° |
| O3 | C8 | N2 | H11 | 170.5° | 180.0° |
| C11 | C10 | C9 | O4 | 116.2° | 120.5° |
| C11 | C10 | C9 | H12 | 125.3° | 119.0° |
| C11 | C10 | O4 | H12 | 117.1° | 119.0° |
| C11 | C10 | C9 | C17 | 61.9° | 176.9° |
| C11 | C10 | O4 | C12 | 159.0° | 150.5° |
| C11 | C10 | C9 | H4 | 174.9° | 57.1° |
| C10 | C11 | H5 | H6 | 120.0° | 120.0° |
| C10 | C11 | H5 | H7 | 120.0° | 120.0° |
| C10 | C11 | H6 | H7 | 120.0° | 120.0° |
| C9 | C10 | O4 | H12 | 117.6° | 120.5° |
| C10 | C9 | C17 | H4 | 122.6° | 119.8° |
| C9 | C10 | O4 | C12 | 33.7° | 89.0° |
| C10 | C9 | C17 | O6 | 123.2° | 57.5° |
| C10 | C9 | C17 | O7 | 50.7° | 122.5° |
| C9 | C10 | C11 | H5 | 180.0° | 60.0° |
| C9 | C10 | C11 | H6 | 60.0° | 180.0° |
| C9 | C10 | C11 | H7 | 60.0° | 60.1° |
| C10 | C9 | N2 | H11 | 116.0° | 24.2° |
| O4 | C10 | C9 | C17 | 54.4° | 62.6° |
| C10 | O4 | C12 | O5 | 44.7° | 179.9° |
| C10 | O4 | C12 | C13 | 135.8° | 0.1° |
| O4 | C10 | C9 | H4 | 68.8° | 177.6° |
| O4 | C10 | C11 | H5 | 62.4° | 62.1° |
| O4 | C10 | C11 | H6 | 177.6° | 58.0° |
| O4 | C10 | C11 | H7 | 57.6° | 177.9° |
| C9 | C17 | O6 | O7 | 174.3° | 179.9° |
| C9 | C17 | O6 | C15 | 144.9° | 153.5° |
| C17 | C9 | N2 | H11 | 129.1° | 95.0° |
| C17 | C9 | C10 | H12 | 172.8° | 57.9° |
| O5 | C12 | O4 | C13 | 179.5° | 180.0° |
| O5 | C12 | C13 | C18 | 63.1° | 159.9° |
| O5 | C12 | C13 | C14 | 51.5° | 80.3° |
| O5 | C12 | C13 | H8 | 174.9° | 39.7° |
| O4 | C12 | C13 | C18 | 116.4° | 20.1° |
| O4 | C12 | C13 | C14 | 129.0° | 99.8° |
| O4 | C12 | C13 | H8 | 5.6° | 140.3° |
| C12 | O4 | C10 | H12 | 83.9° | 31.5° |
| C12 | C13 | C18 | C19 | 55.6° | 66.7° |
| C12 | C13 | C18 | C14 | 116.7° | 119.7° |
| C12 | C13 | C18 | H8 | 122.7° | 120.2° |
| C12 | C13 | C14 | H8 | 124.0° | 120.0° |
| C12 | C13 | C14 | C15 | 87.1° | 123.4° |
| C12 | C13 | C14 | O8 | 169.8° | 4.2° |
| C12 | C13 | C14 | H9 | 44.0° | 117.4° |
| C12 | C13 | C18 | H17 | 64.8° | 173.3° |
| C12 | C13 | C18 | H18 | 175.9° | 53.3° |
| C17 | O6 | C15 | C14 | 111.2° | 52.8° |
| C17 | O6 | C15 | C16 | 134.3° | 171.6° |
| O6 | C17 | C9 | H4 | 0.6° | 62.3° |
| C17 | O6 | C15 | H13 | 5.8° | 65.8° |
| O7 | C17 | O6 | C15 | 29.5° | 26.4° |
| O7 | C17 | C9 | H4 | 173.3° | 117.8° |
| C20 | C19 | C18 | H19 | 120.2° | 120.0° |
| C20 | C19 | C18 | H20 | 120.1° | 120.0° |
| C19 | C20 | C21 | H21 | 120.6° | 120.0° |
| C19 | C20 | C21 | H22 | 120.6° | 120.0° |
| C20 | C19 | C18 | C13 | 59.1° | 180.0° |
| C19 | C20 | C21 | C22 | 110.0° | 180.0° |
| C20 | C19 | C18 | H17 | 179.4° | 59.9° |
| C20 | C19 | C18 | H18 | 61.2° | 60.0° |
| C20 | C19 | H19 | H20 | 119.5° | 120.0° |
| C19 | C20 | H21 | H22 | 118.0° | 120.0° |
| C19 | C20 | C21 | H23 | 10.4° | 59.9° |
| C19 | C20 | C21 | H24 | 129.7° | 60.0° |
| C18 | C19 | C20 | C21 | 116.8° | 180.0° |
| C19 | C18 | C13 | H17 | 120.3° | 120.0° |
| C19 | C18 | C13 | H18 | 120.3° | 120.0° |
| C19 | C18 | C13 | C14 | 172.3° | 173.7° |
| C19 | C18 | C13 | H8 | 67.2° | 53.5° |
| C19 | C18 | H17 | H18 | 118.9° | 120.0° |
| C18 | C19 | H19 | H20 | 119.6° | 120.0° |
| C18 | C19 | C20 | H21 | 122.6° | 60.0° |
| C18 | C19 | C20 | H22 | 3.9° | 60.1° |
| O6 | C15 | C14 | C13 | 79.4° | 52.4° |
| O6 | C15 | C14 | C16 | 112.3° | 118.8° |
| O6 | C15 | C14 | H13 | 118.3° | 118.7° |
| O6 | C15 | C14 | O8 | 176.5° | 66.8° |
| O6 | C15 | C16 | H13 | 128.5° | 122.5° |
| O6 | C15 | C14 | H9 | 52.3° | 171.5° |
| O6 | C15 | C16 | H14 | 180.0° | 147.8° |
| O6 | C15 | C16 | H15 | 60.0° | 27.8° |
| O6 | C15 | C16 | H16 | 60.0° | 92.2° |
| C20 | C21 | C22 | H23 | 120.4° | 120.0° |
| C20 | C21 | C22 | H24 | 120.4° | 120.0° |
| C20 | C21 | C22 | C23 | 115.3° | 180.0° |
| C21 | C20 | C19 | H19 | 123.1° | 60.0° |
| C21 | C20 | C19 | H20 | 3.4° | 60.1° |
| C21 | C20 | H21 | H22 | 118.0° | 120.0° |
| C20 | C21 | H23 | H24 | 118.8° | 120.0° |
| C20 | C21 | C22 | H25 | 124.3° | 60.0° |
| C20 | C21 | C22 | H26 | 5.1° | 60.0° |
| C18 | C13 | C14 | H8 | 120.5° | 120.1° |
| C18 | C13 | C14 | C15 | 157.4° | 3.5° |
| C18 | C13 | C14 | O8 | 54.3° | 115.7° |
| C18 | C13 | C14 | H9 | 71.5° | 122.7° |
| C13 | C18 | H17 | H18 | 119.0° | 120.0° |
| C13 | C18 | C19 | H19 | 61.1° | 60.0° |
| C13 | C18 | C19 | H20 | 179.2° | 60.1° |
| C13 | C14 | C15 | O8 | 104.0° | 119.2° |
| C13 | C14 | C15 | H9 | 131.7° | 119.2° |
| C13 | C14 | O8 | H9 | 124.9° | 121.5° |
| C13 | C14 | C15 | C16 | 168.2° | 66.4° |
| C13 | C14 | O8 | C24 | 121.0° | 150.0° |
| C13 | C14 | C15 | H13 | 38.9° | 171.0° |
| C14 | C13 | C18 | H17 | 51.9° | 53.7° |
| C14 | C13 | C18 | H18 | 67.4° | 66.3° |
| C21 | C22 | C23 | H25 | 120.4° | 120.0° |
| C21 | C22 | C23 | H26 | 120.4° | 120.0° |
| C22 | C21 | C20 | H21 | 129.4° | 60.0° |
| C22 | C21 | C20 | H22 | 10.7° | 60.1° |
| C22 | C21 | H23 | H24 | 118.9° | 120.0° |
| C21 | C22 | H25 | H26 | 118.9° | 120.0° |
| C21 | C22 | C23 | H27 | 180.0° | 60.0° |
| C21 | C22 | C23 | H28 | 60.0° | 60.0° |
| C21 | C22 | C23 | H29 | 60.0° | 180.0° |
| C15 | C14 | O8 | H9 | 122.5° | 121.6° |
| C14 | C15 | C16 | H13 | 128.6° | 122.5° |
| C15 | C14 | O8 | C24 | 126.4° | 93.1° |
| C15 | C14 | C13 | H8 | 36.9° | 116.6° |
| C14 | C15 | C16 | H14 | 77.1° | 97.3° |
| C14 | C15 | C16 | H15 | 163.0° | 142.7° |
| C14 | C15 | C16 | H16 | 43.0° | 22.7° |
| O8 | C14 | C15 | C16 | 64.2° | 174.5° |
| C14 | O8 | C24 | O9 | 4.1° | 0.0° |
| C14 | O8 | C24 | C25 | 176.7° | 180.0° |
| O8 | C14 | C13 | H8 | 66.2° | 124.2° |
| O8 | C14 | C15 | H13 | 65.1° | 51.9° |
| C16 | C15 | C14 | H9 | 60.0° | 52.8° |
| C15 | C16 | H14 | H15 | 120.0° | 120.0° |
| C15 | C16 | H14 | H16 | 120.0° | 120.0° |
| C15 | C16 | H15 | H16 | 120.0° | 119.9° |
| O9 | C24 | O8 | C25 | 179.1° | 180.0° |
| O9 | C24 | C25 | C26 | 11.6° | 120.0° |
| O9 | C24 | C25 | C27 | 110.6° | 0.0° |
| O9 | C24 | C25 | H30 | 130.4° | 120.0° |
| O8 | C24 | C25 | C26 | 169.3° | 60.0° |
| O8 | C24 | C25 | C27 | 68.5° | 180.0° |
| C24 | O8 | C14 | H9 | 3.9° | 28.5° |
| O8 | C24 | C25 | H30 | 50.5° | 60.0° |
| C23 | C22 | C21 | H23 | 5.1° | 60.0° |
| C23 | C22 | C21 | H24 | 124.4° | 60.0° |
| C23 | C22 | H25 | H26 | 118.8° | 120.0° |
| C22 | C23 | H27 | H28 | 120.0° | 120.0° |
| C22 | C23 | H27 | H29 | 120.0° | 120.0° |
| C22 | C23 | H28 | H29 | 120.0° | 120.0° |
| C24 | C25 | C26 | C27 | 118.7° | 120.0° |
| C24 | C25 | C26 | H30 | 119.1° | 120.0° |
| C24 | C25 | C27 | H30 | 119.3° | 119.9° |
| C24 | C25 | C26 | H31 | 180.0° | 60.0° |
| C24 | C25 | C26 | H32 | 60.0° | 180.0° |
| C24 | C25 | C26 | H33 | 60.0° | 60.0° |
| C24 | C25 | C27 | H34 | 180.0° | 60.0° |
| C24 | C25 | C27 | H35 | 60.0° | 179.9° |
| C24 | C25 | C27 | H36 | 60.0° | 60.0° |
| C26 | C25 | C27 | H30 | 122.3° | 120.0° |
| C25 | C26 | H31 | H32 | 120.0° | 120.1° |
| C25 | C26 | H31 | H33 | 120.0° | 120.0° |
| C25 | C26 | H32 | H33 | 120.0° | 120.0° |
| C26 | C25 | C27 | H34 | 61.6° | 180.0° |
| C26 | C25 | C27 | H35 | 58.4° | 60.0° |
| C26 | C25 | C27 | H36 | 178.4° | 60.1° |
| C27 | C25 | C26 | H31 | 61.3° | 60.0° |
| C27 | C25 | C26 | H32 | 178.7° | 60.0° |
| C27 | C25 | C26 | H33 | 58.7° | 180.0° |
| C25 | C27 | H34 | H35 | 120.0° | 120.0° |
| C25 | C27 | H34 | H36 | 120.0° | 119.9° |
| C25 | C27 | H35 | H36 | 120.0° | 120.0° |
| H1 | C1 | N1 | H37 | 0.2° | 4.1° |
| H2 | C3 | C4 | H10 | 1.2° | 0.1° |
| H3 | C5 | C4 | H10 | 0.5° | 0.0° |
| H4 | C9 | N2 | H11 | 7.6° | 144.7° |
| H4 | C9 | C10 | H12 | 49.6° | 61.9° |
| H5 | C11 | H6 | H7 | 120.0° | 120.0° |
| H5 | C11 | C10 | H12 | 55.0° | 179.0° |
| H6 | C11 | C10 | H12 | 65.0° | 60.9° |
| H7 | C11 | C10 | H12 | 175.0° | 59.0° |
| H8 | C13 | C14 | H9 | 168.0° | 2.6° |
| H8 | C13 | C18 | H17 | 172.5° | 66.5° |
| H8 | C13 | C18 | H18 | 53.2° | 173.5° |
| H9 | C14 | C15 | H13 | 170.6° | 69.8° |
| H13 | C15 | C16 | H14 | 51.5° | 25.3° |
| H13 | C15 | C16 | H15 | 68.5° | 94.8° |
| H13 | C15 | C16 | H16 | 171.5° | 145.3° |
| H14 | C16 | H15 | H16 | 120.0° | 120.0° |
| H17 | C18 | C19 | H19 | 59.3° | 179.9° |
| H17 | C18 | C19 | H20 | 60.4° | 60.0° |
| H18 | C18 | C19 | H19 | 178.6° | 60.0° |
| H18 | C18 | C19 | H20 | 58.9° | 180.0° |
| H19 | C19 | C20 | H21 | 2.4° | 180.0° |
| H19 | C19 | C20 | H22 | 116.3° | 59.9° |
| H20 | C19 | C20 | H21 | 117.3° | 59.9° |
| H20 | C19 | C20 | H22 | 124.0° | NaN° |
| H21 | C20 | C21 | H23 | 110.2° | 179.9° |
| H21 | C20 | C21 | H24 | 9.0° | 60.0° |
| H22 | C20 | C21 | H23 | 131.0° | 60.0° |
| H22 | C20 | C21 | H24 | 109.7° | 180.0° |
| H23 | C21 | C22 | H25 | 115.3° | 180.0° |
| H23 | C21 | C22 | H26 | 125.5° | 60.0° |
| H24 | C21 | C22 | H25 | 4.0° | 60.0° |
| H24 | C21 | C22 | H26 | 115.3° | NaN° |
| H25 | C22 | C23 | H27 | 59.6° | 180.0° |
| H25 | C22 | C23 | H28 | 179.6° | 60.0° |
| H25 | C22 | C23 | H29 | 60.4° | 60.0° |
| H26 | C22 | C23 | H27 | 59.6° | 60.0° |
| H26 | C22 | C23 | H28 | 60.4° | 180.0° |
| H26 | C22 | C23 | H29 | 179.6° | 60.0° |
| H27 | C23 | H28 | H29 | 120.0° | 120.0° |
| H30 | C25 | C26 | H31 | 60.9° | 180.0° |
| H30 | C25 | C26 | H32 | 59.1° | 60.0° |
| H30 | C25 | C26 | H33 | 179.1° | 60.0° |
| H30 | C25 | C27 | H34 | 60.7° | 60.0° |
| H30 | C25 | C27 | H35 | 179.3° | 60.0° |
| H30 | C25 | C27 | H36 | 59.3° | 179.9° |
| H31 | C26 | H32 | H33 | 120.0° | 120.0° |
| H34 | C27 | H35 | H36 | 120.0° | 120.0° |
