A1AIH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C51 | C26 | sing | 1.53Å | 1.49Å | |
| C26 | C25 | sing | 1.55Å | 1.54Å | |
| C26 | O27 | sing | 1.44Å | 1.44Å | |
| C25 | C24 | sing | 1.55Å | 1.52Å | |
| C15 | C13 | sing | 1.53Å | 1.54Å | |
| O27 | C28 | sing | 1.44Å | 1.44Å | |
| C14 | C13 | sing | 1.53Å | 1.55Å | |
| C28 | C24 | sing | 1.55Å | 1.52Å | |
| C28 | C41 | sing | 1.53Å | 1.54Å | |
| C13 | C12 | sing | 1.53Å | 1.54Å | |
| C24 | O23 | sing | 1.45Å | 1.44Å | |
| O22 | C21 | doub | 1.21Å | 1.24Å | |
| C41 | C45 | sing | 1.55Å | 1.55Å | |
| C41 | O42 | sing | 1.44Å | 1.52Å | |
| O23 | C21 | sing | 1.35Å | 1.39Å | |
| C12 | N11 | sing | 1.47Å | 1.49Å | |
| C21 | N20 | sing | 1.35Å | 1.32Å | |
| C45 | C44 | sing | 1.55Å | 1.49Å | |
| O10 | S8 | doub | 1.42Å | 1.39Å | |
| O42 | C43 | sing | 1.44Å | 1.42Å | |
| N11 | S8 | sing | 1.66Å | 1.69Å | |
| N11 | C16 | sing | 1.46Å | 1.51Å | |
| N20 | C19 | sing | 1.47Å | 1.44Å | |
| C17 | C19 | sing | 1.53Å | 1.57Å | |
| C17 | C16 | sing | 1.53Å | 1.57Å | |
| C17 | O18 | sing | 1.43Å | 1.37Å | |
| C44 | C43 | sing | 1.54Å | 1.53Å | |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C32 | sing | 1.53Å | 1.55Å | |
| S8 | C5 | sing | 1.76Å | 1.67Å | |
| S8 | O9 | doub | 1.42Å | 1.40Å | |
| C7 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C40 | O39 | sing | 1.43Å | 1.43Å | |
| C32 | C38 | sing | 1.51Å | 1.48Å | |
| C2 | O39 | sing | 1.36Å | 1.36Å | |
| C2 | C3 | doub | 1.39Å | 1.37Å | Aromatic |
| C37 | C36 | doub | 1.38Å | 1.38Å | Aromatic |
| C37 | C38 | sing | 1.38Å | 1.38Å | Aromatic |
| C36 | C35 | sing | 1.38Å | 1.39Å | Aromatic |
| C38 | C33 | doub | 1.38Å | 1.41Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.41Å | Aromatic |
| C35 | C34 | doub | 1.38Å | 1.38Å | Aromatic |
| C33 | C34 | sing | 1.38Å | 1.42Å | Aromatic |
| C24 | H1 | sing | 1.09Å | 1.10Å | |
| C28 | H2 | sing | 1.09Å | 1.10Å | |
| C41 | H3 | sing | 1.09Å | 1.10Å | |
| C45 | H4 | sing | 1.09Å | 1.10Å | |
| C45 | H5 | sing | 1.09Å | 1.10Å | |
| C44 | H6 | sing | 1.09Å | 1.10Å | |
| C44 | H7 | sing | 1.09Å | 1.10Å | |
| C43 | H8 | sing | 1.09Å | 1.10Å | |
| C43 | H9 | sing | 1.09Å | 1.10Å | |
| C26 | H10 | sing | 1.09Å | 1.10Å | |
| C51 | H11 | sing | 1.09Å | 1.10Å | |
| C51 | H12 | sing | 1.09Å | 1.10Å | |
| C51 | H13 | sing | 1.09Å | 1.10Å | |
| C25 | H14 | sing | 1.09Å | 1.10Å | |
| C25 | H15 | sing | 1.09Å | 1.10Å | |
| N20 | H16 | sing | 0.97Å | 1.00Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C32 | H18 | sing | 1.09Å | 1.10Å | |
| C32 | H19 | sing | 1.09Å | 1.10Å | |
| C37 | H20 | sing | 1.08Å | 1.08Å | |
| C36 | H21 | sing | 1.08Å | 1.08Å | |
| C35 | H22 | sing | 1.08Å | 1.08Å | |
| C34 | H23 | sing | 1.08Å | 1.08Å | |
| C33 | H24 | sing | 1.08Å | 1.08Å | |
| C17 | H25 | sing | 1.09Å | 1.10Å | |
| O18 | H26 | sing | 0.97Å | 0.95Å | |
| C16 | H27 | sing | 1.09Å | 1.10Å | |
| C16 | H28 | sing | 1.09Å | 1.10Å | |
| C12 | H29 | sing | 1.09Å | 1.10Å | |
| C12 | H30 | sing | 1.09Å | 1.10Å | |
| C13 | H31 | sing | 1.09Å | 1.10Å | |
| C15 | H32 | sing | 1.09Å | 1.10Å | |
| C15 | H33 | sing | 1.09Å | 1.10Å | |
| C15 | H34 | sing | 1.09Å | 1.10Å | |
| C14 | H35 | sing | 1.09Å | 1.10Å | |
| C14 | H36 | sing | 1.09Å | 1.10Å | |
| C14 | H37 | sing | 1.09Å | 1.10Å | |
| C4 | H38 | sing | 1.08Å | 1.08Å | |
| C3 | H39 | sing | 1.08Å | 1.08Å | |
| C6 | H40 | sing | 1.08Å | 1.08Å | |
| C7 | H41 | sing | 1.08Å | 1.08Å | |
| C40 | H42 | sing | 1.09Å | 1.10Å | |
| C40 | H43 | sing | 1.09Å | 1.10Å | |
| C40 | H44 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C51 | C26 | C25 | 109.4° | 110.3° |
| C51 | C26 | O27 | 111.7° | 110.4° |
| C51 | C26 | H10 | 109.9° | 110.4° |
| C26 | C51 | H11 | 109.5° | 109.5° |
| C26 | C51 | H12 | 109.5° | 109.4° |
| C26 | C51 | H13 | 109.5° | 109.5° |
| C25 | C26 | O27 | 105.6° | 104.9° |
| C26 | C25 | C24 | 103.5° | 103.9° |
| C25 | C26 | H10 | 109.4° | 110.4° |
| C26 | C25 | H14 | 110.9° | 110.5° |
| C26 | C25 | H15 | 110.9° | 110.6° |
| C26 | O27 | C28 | 107.5° | 105.3° |
| O27 | C26 | H10 | 110.8° | 110.3° |
| C25 | C24 | C28 | 102.7° | 104.2° |
| C25 | C24 | O23 | 109.2° | 110.5° |
| C25 | C24 | H1 | 111.5° | 110.5° |
| C24 | C25 | H14 | 110.9° | 110.6° |
| C24 | C25 | H15 | 110.9° | 110.5° |
| C15 | C13 | C14 | 111.4° | 109.5° |
| C15 | C13 | C12 | 109.5° | 109.5° |
| C15 | C13 | H31 | 106.9° | 109.5° |
| C13 | C15 | H32 | 109.5° | 109.5° |
| C13 | C15 | H33 | 109.5° | 109.5° |
| C13 | C15 | H34 | 109.5° | 109.5° |
| O27 | C28 | C24 | 100.7° | 104.8° |
| O27 | C28 | C41 | 112.0° | 110.3° |
| O27 | C28 | H2 | 108.3° | 110.5° |
| C14 | C13 | C12 | 115.1° | 109.4° |
| C14 | C13 | H31 | 106.7° | 109.5° |
| C13 | C14 | H35 | 109.5° | 109.5° |
| C13 | C14 | H36 | 109.5° | 109.4° |
| C13 | C14 | H37 | 109.5° | 109.5° |
| C24 | C28 | C41 | 120.7° | 110.4° |
| C28 | C24 | O23 | 108.5° | 110.5° |
| C28 | C24 | H1 | 111.6° | 110.5° |
| C24 | C28 | H2 | 107.4° | 110.4° |
| C28 | C41 | C45 | 114.7° | 110.4° |
| C28 | C41 | O42 | 113.8° | 110.3° |
| C41 | C28 | H2 | 107.1° | 110.4° |
| C28 | C41 | H3 | 107.7° | 110.4° |
| C13 | C12 | N11 | 108.6° | 109.4° |
| C13 | C12 | H29 | 109.7° | 109.5° |
| C13 | C12 | H30 | 109.7° | 109.5° |
| C12 | C13 | H31 | 106.8° | 109.5° |
| C24 | O23 | C21 | 117.7° | 116.9° |
| O23 | C24 | H1 | 112.9° | 110.5° |
| O22 | C21 | O23 | 117.5° | 120.0° |
| O22 | C21 | N20 | 128.7° | 120.0° |
| C45 | C41 | O42 | 104.6° | 104.8° |
| C41 | C45 | C44 | 100.9° | 104.1° |
| C45 | C41 | H3 | 107.7° | 110.4° |
| C41 | C45 | H4 | 111.6° | 110.5° |
| C41 | C45 | H5 | 111.6° | 110.5° |
| C41 | O42 | C43 | 106.4° | 105.3° |
| O42 | C41 | H3 | 108.1° | 110.5° |
| O23 | C21 | N20 | 113.7° | 119.9° |
| C12 | N11 | S8 | 118.9° | 120.0° |
| C12 | N11 | C16 | 113.2° | 120.0° |
| N11 | C12 | H29 | 109.7° | 109.4° |
| N11 | C12 | H30 | 109.7° | 109.5° |
| C21 | N20 | C19 | 123.4° | 120.0° |
| C21 | N20 | H16 | 118.3° | 120.1° |
| C45 | C44 | C43 | 102.3° | 104.1° |
| C44 | C45 | H4 | 111.5° | 110.5° |
| C44 | C45 | H5 | 111.6° | 110.5° |
| C45 | C44 | H6 | 111.2° | 110.5° |
| C45 | C44 | H7 | 111.2° | 110.4° |
| O10 | S8 | N11 | 100.7° | 106.4° |
| O10 | S8 | C5 | 108.8° | 106.4° |
| O10 | S8 | O9 | 119.0° | 123.2° |
| O42 | C43 | C44 | 108.4° | 104.8° |
| O42 | C43 | H8 | 109.7° | 110.4° |
| O42 | C43 | H9 | 109.7° | 110.5° |
| S8 | N11 | C16 | 115.1° | 120.0° |
| N11 | S8 | C5 | 111.8° | 107.2° |
| N11 | S8 | O9 | 108.5° | 106.4° |
| N11 | C16 | C17 | 111.0° | 109.5° |
| N11 | C16 | H27 | 109.1° | 109.5° |
| N11 | C16 | H28 | 109.1° | 109.5° |
| N20 | C19 | C17 | 111.5° | 109.5° |
| N20 | C19 | C32 | 109.4° | 109.5° |
| C19 | N20 | H16 | 118.3° | 120.0° |
| N20 | C19 | H17 | 108.3° | 109.5° |
| C19 | C17 | C16 | 114.5° | 109.5° |
| C19 | C17 | O18 | 108.9° | 109.5° |
| C17 | C19 | C32 | 113.8° | 109.4° |
| C17 | C19 | H17 | 106.6° | 109.4° |
| C19 | C17 | H25 | 107.3° | 109.5° |
| C16 | C17 | O18 | 109.0° | 109.4° |
| C16 | C17 | H25 | 107.3° | 109.5° |
| C17 | C16 | H27 | 109.1° | 109.4° |
| C17 | C16 | H28 | 109.1° | 109.5° |
| O18 | C17 | H25 | 109.8° | 109.5° |
| C17 | O18 | H26 | 109.5° | 114.0° |
| C43 | C44 | H6 | 111.2° | 110.6° |
| C43 | C44 | H7 | 111.2° | 110.5° |
| C44 | C43 | H8 | 109.7° | 110.4° |
| C44 | C43 | H9 | 109.7° | 110.4° |
| C7 | C6 | C5 | 123.4° | 120.1° |
| C6 | C7 | C2 | 119.6° | 120.0° |
| C7 | C6 | H40 | 118.3° | 120.0° |
| C6 | C7 | H41 | 120.2° | 120.0° |
| C6 | C5 | S8 | 120.7° | 120.0° |
| C6 | C5 | C4 | 115.6° | 120.1° |
| C5 | C6 | H40 | 118.3° | 119.9° |
| C19 | C32 | C38 | 113.5° | 109.4° |
| C32 | C19 | H17 | 106.9° | 109.5° |
| C19 | C32 | H18 | 108.5° | 109.5° |
| C19 | C32 | H19 | 108.5° | 109.5° |
| C5 | S8 | O9 | 107.9° | 106.4° |
| S8 | C5 | C4 | 123.0° | 119.9° |
| C7 | C2 | O39 | 122.9° | 120.1° |
| C7 | C2 | C3 | 118.7° | 119.8° |
| C2 | C7 | H41 | 120.2° | 120.0° |
| C5 | C4 | C3 | 122.7° | 120.0° |
| C5 | C4 | H38 | 118.6° | 120.0° |
| C40 | O39 | C2 | 117.5° | 117.0° |
| O39 | C40 | H42 | 109.5° | 109.5° |
| O39 | C40 | H43 | 109.5° | 109.5° |
| O39 | C40 | H44 | 109.5° | 109.5° |
| C32 | C38 | C37 | 120.2° | 120.0° |
| C32 | C38 | C33 | 119.8° | 120.0° |
| C38 | C32 | H18 | 108.5° | 109.4° |
| C38 | C32 | H19 | 108.5° | 109.4° |
| O39 | C2 | C3 | 118.3° | 120.1° |
| C2 | C3 | C4 | 119.9° | 120.0° |
| C2 | C3 | H39 | 120.1° | 120.0° |
| C36 | C37 | C38 | 119.8° | 120.0° |
| C37 | C36 | C35 | 121.0° | 120.0° |
| C36 | C37 | H20 | 120.1° | 120.0° |
| C37 | C36 | H21 | 119.5° | 120.0° |
| C37 | C38 | C33 | 119.9° | 120.0° |
| C38 | C37 | H20 | 120.1° | 120.0° |
| C36 | C35 | C34 | 120.6° | 120.0° |
| C35 | C36 | H21 | 119.5° | 120.0° |
| C36 | C35 | H22 | 119.7° | 120.0° |
| C38 | C33 | C34 | 119.9° | 120.0° |
| C38 | C33 | H24 | 120.0° | 120.0° |
| C3 | C4 | H38 | 118.7° | 120.0° |
| C4 | C3 | H39 | 120.0° | 120.1° |
| C35 | C34 | C33 | 118.7° | 120.0° |
| C34 | C35 | H22 | 119.7° | 120.0° |
| C35 | C34 | H23 | 120.7° | 120.0° |
| C33 | C34 | H23 | 120.6° | 120.0° |
| C34 | C33 | H24 | 120.0° | 120.0° |
| H4 | C45 | H5 | 109.5° | 110.6° |
| H6 | C44 | H7 | 109.5° | 110.6° |
| H8 | C43 | H9 | 109.5° | 110.3° |
| H11 | C51 | H12 | 109.4° | 109.5° |
| H11 | C51 | H13 | 109.5° | 109.5° |
| H12 | C51 | H13 | 109.4° | 109.4° |
| H14 | C25 | H15 | 109.5° | 110.6° |
| H18 | C32 | H19 | 109.5° | 109.5° |
| H27 | C16 | H28 | 109.5° | 109.4° |
| H29 | C12 | H30 | 109.5° | 109.5° |
| H32 | C15 | H33 | 109.5° | 109.4° |
| H32 | C15 | H34 | 109.5° | 109.5° |
| H33 | C15 | H34 | 109.5° | 109.4° |
| H35 | C14 | H36 | 109.5° | 109.5° |
| H35 | C14 | H37 | 109.5° | 109.5° |
| H36 | C14 | H37 | 109.4° | 109.5° |
| H42 | C40 | H43 | 109.5° | 109.5° |
| H42 | C40 | H44 | 109.4° | 109.5° |
| H43 | C40 | H44 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C51 | C26 | C25 | O27 | 120.3° | 118.9° |
| C51 | C26 | C25 | H10 | 120.5° | 122.3° |
| C51 | C26 | O27 | H10 | 122.9° | 122.3° |
| C51 | C26 | C25 | C24 | 118.7° | 142.8° |
| C51 | C26 | O27 | C28 | 145.1° | 159.3° |
| C26 | C51 | H11 | H12 | 120.0° | 120.0° |
| C26 | C51 | H11 | H13 | 120.0° | 120.0° |
| C26 | C51 | H12 | H13 | 120.0° | 120.0° |
| C51 | C26 | C25 | H14 | 0.4° | 98.5° |
| C51 | C26 | C25 | H15 | 122.3° | 24.3° |
| C25 | C26 | O27 | H10 | 118.3° | 118.8° |
| C26 | C25 | C24 | H14 | 119.0° | 118.6° |
| C26 | C25 | C24 | H15 | 119.1° | 118.6° |
| C25 | C26 | O27 | C28 | 26.3° | 40.5° |
| C26 | C25 | C24 | C28 | 26.9° | 0.1° |
| C26 | C25 | C24 | O23 | 88.1° | 118.6° |
| C26 | C25 | C24 | H1 | 146.5° | 118.8° |
| C25 | C26 | C51 | H11 | 180.0° | 60.0° |
| C25 | C26 | C51 | H12 | 60.0° | 180.0° |
| C25 | C26 | C51 | H13 | 60.0° | 60.0° |
| C26 | C25 | H14 | H15 | 122.8° | 122.7° |
| O27 | C26 | C25 | C24 | 1.6° | 23.9° |
| C26 | O27 | C28 | C24 | 43.3° | 40.5° |
| C26 | O27 | C28 | C41 | 172.7° | 159.3° |
| C26 | O27 | C28 | H2 | 69.3° | 78.4° |
| O27 | C26 | C51 | H11 | 63.5° | 55.5° |
| O27 | C26 | C51 | H12 | 176.5° | 64.6° |
| O27 | C26 | C51 | H13 | 56.5° | 175.5° |
| O27 | C26 | C25 | H14 | 120.6° | 142.6° |
| O27 | C26 | C25 | H15 | 117.4° | 94.6° |
| C25 | C24 | C28 | O27 | 42.5° | 24.1° |
| C25 | C24 | C28 | O23 | 115.5° | 118.7° |
| C25 | C24 | C28 | H1 | 119.5° | 118.7° |
| C25 | C24 | C28 | C41 | 166.2° | 142.8° |
| C25 | C24 | O23 | H1 | 124.6° | 122.6° |
| C25 | C24 | O23 | C21 | 71.6° | 93.3° |
| C25 | C24 | C28 | H2 | 70.8° | 94.9° |
| C24 | C25 | C26 | H10 | 120.9° | 94.8° |
| C24 | C25 | H14 | H15 | 122.7° | 122.8° |
| C15 | C13 | C14 | C12 | 125.5° | 120.0° |
| C15 | C13 | C14 | H31 | 116.3° | 120.0° |
| C15 | C13 | C12 | H31 | 115.4° | 120.0° |
| C15 | C13 | C12 | N11 | 175.4° | 63.1° |
| C15 | C13 | C12 | H29 | 55.5° | 56.8° |
| C15 | C13 | C12 | H30 | 64.8° | 176.9° |
| C13 | C15 | H32 | H33 | 120.0° | 120.0° |
| C13 | C15 | H32 | H34 | 120.0° | 120.1° |
| C13 | C15 | H33 | H34 | 120.0° | 120.0° |
| C15 | C13 | C14 | H35 | 180.0° | 180.0° |
| C15 | C13 | C14 | H36 | 60.0° | 60.0° |
| C15 | C13 | C14 | H37 | 60.0° | 60.0° |
| O27 | C28 | C24 | C41 | 123.7° | 118.8° |
| O27 | C28 | C24 | H2 | 113.3° | 119.0° |
| O27 | C28 | C41 | H2 | 118.7° | 122.4° |
| O27 | C28 | C24 | O23 | 73.0° | 94.6° |
| O27 | C28 | C41 | C45 | 179.3° | 64.7° |
| O27 | C28 | C41 | O42 | 60.3° | 180.0° |
| O27 | C28 | C24 | H1 | 162.0° | 142.8° |
| O27 | C28 | C41 | H3 | 59.5° | 57.6° |
| C28 | O27 | C26 | H10 | 92.0° | 78.3° |
| C14 | C13 | C12 | H31 | 118.2° | 120.0° |
| C14 | C13 | C12 | N11 | 58.2° | 177.0° |
| C14 | C13 | C12 | H29 | 178.1° | 63.1° |
| C14 | C13 | C12 | H30 | 61.7° | 57.0° |
| C14 | C13 | C15 | H32 | 180.0° | 67.2° |
| C14 | C13 | C15 | H33 | 60.0° | 52.8° |
| C14 | C13 | C15 | H34 | 60.0° | 172.8° |
| C13 | C14 | H35 | H36 | 120.0° | 120.0° |
| C13 | C14 | H35 | H37 | 120.0° | 120.0° |
| C13 | C14 | H36 | H37 | 120.0° | 120.0° |
| C24 | C28 | C41 | H2 | 123.2° | 122.3° |
| C28 | C24 | O23 | H1 | 124.2° | 122.6° |
| C24 | C28 | C41 | C45 | 62.5° | 180.0° |
| C24 | C28 | C41 | O42 | 57.9° | 64.7° |
| C28 | C24 | O23 | C21 | 177.2° | 151.9° |
| C24 | C28 | C41 | H3 | 177.7° | 57.7° |
| C28 | C24 | C25 | H14 | 145.9° | 118.5° |
| C28 | C24 | C25 | H15 | 92.1° | 118.7° |
| C41 | C28 | C24 | O23 | 50.7° | 24.1° |
| C28 | C41 | C45 | O42 | 125.3° | 118.8° |
| C28 | C41 | C45 | H3 | 119.9° | 122.3° |
| C28 | C41 | O42 | H3 | 119.6° | 122.3° |
| C28 | C41 | C45 | C44 | 89.1° | 142.7° |
| C28 | C41 | O42 | C43 | 109.1° | 159.3° |
| C41 | C28 | C24 | H1 | 74.3° | 98.4° |
| C28 | C41 | C45 | H4 | 29.5° | 24.1° |
| C28 | C41 | C45 | H5 | 152.3° | 98.6° |
| C13 | C12 | N11 | H29 | 119.9° | 119.9° |
| C13 | C12 | N11 | H30 | 119.8° | 120.0° |
| C13 | C12 | N11 | S8 | 140.6° | 93.2° |
| C13 | C12 | N11 | C16 | 79.6° | 86.8° |
| C13 | C12 | H29 | H30 | 120.4° | 120.1° |
| C12 | C13 | C15 | H32 | 51.5° | 52.7° |
| C12 | C13 | C15 | H33 | 171.5° | 172.7° |
| C12 | C13 | C15 | H34 | 68.6° | 67.3° |
| C12 | C13 | C14 | H35 | 54.5° | 60.0° |
| C12 | C13 | C14 | H36 | 65.5° | 180.0° |
| C12 | C13 | C14 | H37 | 174.6° | 60.0° |
| C24 | O23 | C21 | O22 | 5.3° | 0.0° |
| C24 | O23 | C21 | N20 | 177.0° | 179.7° |
| O23 | C24 | C28 | H2 | 173.7° | 146.4° |
| O23 | C24 | C25 | H14 | 31.0° | 122.8° |
| O23 | C24 | C25 | H15 | 152.9° | 0.0° |
| O22 | C21 | O23 | N20 | 177.7° | 179.7° |
| O22 | C21 | N20 | C19 | 2.8° | 0.0° |
| O22 | C21 | N20 | H16 | 177.2° | 180.0° |
| C45 | C41 | O42 | H3 | 114.5° | 118.9° |
| C41 | C45 | C44 | H4 | 118.6° | 118.6° |
| C41 | C45 | C44 | H5 | 118.6° | 118.6° |
| C45 | C41 | O42 | C43 | 16.8° | 40.5° |
| C41 | C45 | C44 | C43 | 40.6° | 0.0° |
| C45 | C41 | C28 | H2 | 60.7° | 57.7° |
| C41 | C45 | H4 | H5 | 124.0° | 122.7° |
| C41 | C45 | C44 | H6 | 78.2° | 118.7° |
| C41 | C45 | C44 | H7 | 159.5° | 118.6° |
| O42 | C41 | C45 | C44 | 36.3° | 24.0° |
| C41 | O42 | C43 | C44 | 9.0° | 40.6° |
| O42 | C41 | C28 | H2 | 179.0° | 57.6° |
| O42 | C41 | C45 | H4 | 154.9° | 94.6° |
| O42 | C41 | C45 | H5 | 82.3° | 142.7° |
| C41 | O42 | C43 | H8 | 110.8° | 159.4° |
| C41 | O42 | C43 | H9 | 128.8° | 78.4° |
| O23 | C21 | N20 | C19 | 174.6° | 179.7° |
| C21 | O23 | C24 | H1 | 53.0° | 29.3° |
| O23 | C21 | N20 | H16 | 5.4° | 0.3° |
| C12 | N11 | S8 | O10 | 65.6° | 156.5° |
| C12 | N11 | S8 | C16 | 139.0° | 180.0° |
| C12 | N11 | C16 | C17 | 103.7° | 86.0° |
| C12 | N11 | S8 | C5 | 49.8° | 90.0° |
| C12 | N11 | S8 | O9 | 168.7° | 23.5° |
| C12 | N11 | C16 | H27 | 16.5° | 154.1° |
| C12 | N11 | C16 | H28 | 136.1° | 34.1° |
| N11 | C12 | H29 | H30 | 120.4° | 120.0° |
| N11 | C12 | C13 | H31 | 60.0° | 57.0° |
| C21 | N20 | C19 | H16 | 180.0° | 180.0° |
| C21 | N20 | C19 | C17 | 116.1° | 155.0° |
| C21 | N20 | C19 | C32 | 117.1° | 85.0° |
| C21 | N20 | C19 | H17 | 0.9° | 35.0° |
| C45 | C44 | C43 | O42 | 32.4° | 24.0° |
| C45 | C44 | C43 | H6 | 118.8° | 118.7° |
| C45 | C44 | C43 | H7 | 118.9° | 118.6° |
| C44 | C45 | C41 | H3 | 151.0° | 95.0° |
| C44 | C45 | H4 | H5 | 123.9° | 122.7° |
| C45 | C44 | H6 | H7 | 123.4° | 122.6° |
| C45 | C44 | C43 | H8 | 87.4° | 142.9° |
| C45 | C44 | C43 | H9 | 152.3° | 94.9° |
| O10 | S8 | N11 | C5 | 115.4° | 113.5° |
| O10 | S8 | N11 | O9 | 125.7° | 132.9° |
| O10 | S8 | N11 | C16 | 155.4° | 23.5° |
| O10 | S8 | C5 | C6 | 29.7° | 23.2° |
| O10 | S8 | C5 | O9 | 130.5° | 132.9° |
| O10 | S8 | C5 | C4 | 160.5° | 156.5° |
| O42 | C43 | C44 | H8 | 119.8° | 118.8° |
| O42 | C43 | C44 | H9 | 119.8° | 119.0° |
| C43 | O42 | C41 | H3 | 131.3° | 78.4° |
| O42 | C43 | C44 | H6 | 86.4° | 94.6° |
| O42 | C43 | C44 | H7 | 151.3° | 142.6° |
| O42 | C43 | H8 | H9 | 120.5° | 122.4° |
| S8 | N11 | C16 | C17 | 114.9° | 94.1° |
| N11 | S8 | C5 | C6 | 80.6° | 90.3° |
| N11 | S8 | C5 | O9 | 119.2° | 113.6° |
| N11 | S8 | C5 | C4 | 89.2° | 90.0° |
| S8 | N11 | C16 | H27 | 124.8° | 25.9° |
| S8 | N11 | C16 | H28 | 5.3° | 145.9° |
| S8 | N11 | C12 | H29 | 99.5° | 146.9° |
| S8 | N11 | C12 | H30 | 20.8° | 26.8° |
| N11 | C16 | C17 | C19 | 70.3° | 175.0° |
| N11 | C16 | C17 | H27 | 120.3° | 120.0° |
| N11 | C16 | C17 | H28 | 120.2° | 120.1° |
| N11 | C16 | C17 | O18 | 167.5° | 65.0° |
| C16 | N11 | S8 | C5 | 89.2° | 90.0° |
| C16 | N11 | S8 | O9 | 29.6° | 156.5° |
| N11 | C16 | C17 | H25 | 48.6° | 55.0° |
| N11 | C16 | H27 | H28 | 119.3° | 120.0° |
| C16 | N11 | C12 | H29 | 40.3° | 33.1° |
| C16 | N11 | C12 | H30 | 160.6° | 153.2° |
| N20 | C19 | C17 | C32 | 124.4° | 120.0° |
| N20 | C19 | C17 | H17 | 118.0° | 120.0° |
| N20 | C19 | C17 | C16 | 169.5° | 175.0° |
| N20 | C19 | C17 | O18 | 68.2° | 65.0° |
| N20 | C19 | C32 | H17 | 117.0° | 120.1° |
| N20 | C19 | C32 | C38 | 58.7° | 65.0° |
| N20 | C19 | C32 | H18 | 61.9° | 54.9° |
| N20 | C19 | C32 | H19 | 179.3° | 175.0° |
| N20 | C19 | C17 | H25 | 50.6° | 55.0° |
| C19 | C17 | C16 | O18 | 122.2° | 120.0° |
| C19 | C17 | C16 | H25 | 118.9° | 120.0° |
| C19 | C17 | O18 | H25 | 117.2° | 120.0° |
| C17 | C19 | C32 | H17 | 117.5° | 120.0° |
| C17 | C19 | C32 | C38 | 175.9° | 175.0° |
| C17 | C19 | N20 | H16 | 63.9° | 25.0° |
| C17 | C19 | C32 | H18 | 63.5° | 65.0° |
| C17 | C19 | C32 | H19 | 55.3° | 55.0° |
| C19 | C17 | O18 | H26 | 180.0° | 60.0° |
| C19 | C17 | C16 | H27 | 169.4° | 55.0° |
| C19 | C17 | C16 | H28 | 49.9° | 64.9° |
| C16 | C17 | O18 | H25 | 117.3° | 120.0° |
| C16 | C17 | C19 | C32 | 66.1° | 65.0° |
| C16 | C17 | C19 | H17 | 51.5° | 55.0° |
| C16 | C17 | O18 | H26 | 54.5° | 60.0° |
| C17 | C16 | H27 | H28 | 119.3° | 120.0° |
| O18 | C17 | C19 | C32 | 56.2° | 55.0° |
| O18 | C17 | C19 | H17 | 173.8° | 175.0° |
| O18 | C17 | C16 | H27 | 47.2° | 175.0° |
| O18 | C17 | C16 | H28 | 72.3° | 55.0° |
| C43 | C44 | C45 | H4 | 159.3° | 118.7° |
| C43 | C44 | C45 | H5 | 78.0° | 118.6° |
| C43 | C44 | H6 | H7 | 123.3° | 122.7° |
| C44 | C43 | H8 | H9 | 120.5° | 122.3° |
| C7 | C6 | C5 | H40 | 180.0° | 180.0° |
| C7 | C6 | C5 | S8 | 173.1° | 180.0° |
| C6 | C7 | C2 | H41 | 180.0° | 180.0° |
| C7 | C6 | C5 | C4 | 2.6° | 0.3° |
| C6 | C7 | C2 | O39 | 175.8° | 180.0° |
| C6 | C7 | C2 | C3 | 1.4° | 0.3° |
| C6 | C5 | S8 | C4 | 169.8° | 179.7° |
| C6 | C5 | S8 | O9 | 160.1° | 156.1° |
| C5 | C6 | C7 | C2 | 1.9° | 0.0° |
| C6 | C5 | C4 | C3 | 3.1° | 0.3° |
| C6 | C5 | C4 | H38 | 176.8° | 179.7° |
| C5 | C6 | C7 | H41 | 178.1° | 180.0° |
| C19 | C32 | C38 | H18 | 120.6° | 120.0° |
| C19 | C32 | C38 | H19 | 120.6° | 120.0° |
| C19 | C32 | C38 | C37 | 67.1° | 89.8° |
| C19 | C32 | C38 | C33 | 109.2° | 90.0° |
| C32 | C19 | N20 | H16 | 62.9° | 95.0° |
| C19 | C32 | H18 | H19 | 118.2° | 120.1° |
| C32 | C19 | C17 | H25 | 174.9° | 175.0° |
| S8 | C5 | C4 | C3 | 173.4° | 180.0° |
| S8 | C5 | C4 | H38 | 6.5° | 0.0° |
| S8 | C5 | C6 | H40 | 6.8° | 0.0° |
| O9 | S8 | C5 | C4 | 30.1° | 23.6° |
| C7 | C2 | O39 | C40 | 1.4° | 180.0° |
| C7 | C2 | O39 | C3 | 177.2° | 179.7° |
| C7 | C2 | C3 | C4 | 2.0° | 0.3° |
| C7 | C2 | C3 | H39 | 178.0° | 179.8° |
| C2 | C7 | C6 | H40 | 178.1° | 180.0° |
| C5 | C4 | C3 | C2 | 3.0° | 0.0° |
| C5 | C4 | C3 | H38 | 180.0° | 180.0° |
| C5 | C4 | C3 | H39 | 177.0° | 180.0° |
| C4 | C5 | C6 | H40 | 177.4° | 179.7° |
| C40 | O39 | C2 | C3 | 175.9° | 0.3° |
| O39 | C40 | H42 | H43 | 120.0° | 120.0° |
| O39 | C40 | H42 | H44 | 120.0° | 120.0° |
| O39 | C40 | H43 | H44 | 120.0° | 120.0° |
| C32 | C38 | C37 | C36 | 176.9° | 180.0° |
| C32 | C38 | C37 | C33 | 176.4° | 179.8° |
| C32 | C38 | C33 | C34 | 176.8° | 179.8° |
| C38 | C32 | C19 | H17 | 58.4° | 55.0° |
| C38 | C32 | H18 | H19 | 118.1° | 120.0° |
| C32 | C38 | C37 | H20 | 3.1° | 0.0° |
| C32 | C38 | C33 | H24 | 3.2° | 0.0° |
| O39 | C2 | C3 | C4 | 175.4° | 180.0° |
| O39 | C2 | C3 | H39 | 4.6° | 0.0° |
| O39 | C2 | C7 | H41 | 4.3° | 0.0° |
| C2 | O39 | C40 | H42 | 180.0° | 60.0° |
| C2 | O39 | C40 | H43 | 60.0° | 60.0° |
| C2 | O39 | C40 | H44 | 60.0° | 180.0° |
| C2 | C3 | C4 | H39 | 180.0° | 180.0° |
| C2 | C3 | C4 | H38 | 177.0° | 180.0° |
| C3 | C2 | C7 | H41 | 178.5° | 179.7° |
| C36 | C37 | C38 | H20 | 180.0° | 180.0° |
| C37 | C36 | C35 | H21 | 180.0° | 180.0° |
| C36 | C37 | C38 | C33 | 0.5° | 0.2° |
| C37 | C36 | C35 | C34 | 0.3° | 0.1° |
| C37 | C36 | C35 | H22 | 179.7° | 180.0° |
| C38 | C37 | C36 | C35 | 0.2° | 0.0° |
| C37 | C38 | C33 | C34 | 0.4° | 0.4° |
| C37 | C38 | C32 | H18 | 172.3° | 150.3° |
| C37 | C38 | C32 | H19 | 53.5° | 30.3° |
| C38 | C37 | C36 | H21 | 179.8° | 180.0° |
| C37 | C38 | C33 | H24 | 179.6° | 179.7° |
| C36 | C35 | C34 | H22 | 180.0° | 180.0° |
| C36 | C35 | C34 | C33 | 0.4° | 0.1° |
| C35 | C36 | C37 | H20 | 179.8° | 180.0° |
| C36 | C35 | C34 | H23 | 179.6° | 180.0° |
| C38 | C33 | C34 | C35 | 0.1° | 0.4° |
| C38 | C33 | C34 | H24 | 180.0° | 179.8° |
| C33 | C38 | C32 | H18 | 11.4° | 30.0° |
| C33 | C38 | C32 | H19 | 130.2° | 150.0° |
| C33 | C38 | C37 | H20 | 179.5° | 179.8° |
| C38 | C33 | C34 | H23 | 179.9° | 179.7° |
| C35 | C34 | C33 | H23 | 180.0° | 179.9° |
| C34 | C35 | C36 | H21 | 179.7° | 180.0° |
| C35 | C34 | C33 | H24 | 179.9° | 179.8° |
| C33 | C34 | C35 | H22 | 179.6° | 179.8° |
| H1 | C24 | C28 | H2 | 48.7° | 23.8° |
| H1 | C24 | C25 | H14 | 94.5° | 0.2° |
| H1 | C24 | C25 | H15 | 27.4° | 122.6° |
| H2 | C28 | C41 | H3 | 59.2° | 180.0° |
| H3 | C41 | C45 | H4 | 90.4° | 146.4° |
| H3 | C41 | C45 | H5 | 32.4° | 23.7° |
| H4 | C45 | C44 | H6 | 40.4° | 0.0° |
| H4 | C45 | C44 | H7 | 81.9° | 122.7° |
| H5 | C45 | C44 | H6 | 163.2° | 122.7° |
| H5 | C45 | C44 | H7 | 40.8° | 0.0° |
| H6 | C44 | C43 | H8 | 153.8° | 24.2° |
| H6 | C44 | C43 | H9 | 33.4° | 146.4° |
| H7 | C44 | C43 | H8 | 31.4° | 98.6° |
| H7 | C44 | C43 | H9 | 88.9° | 23.6° |
| H10 | C26 | C51 | H11 | 59.9° | 177.7° |
| H10 | C26 | C51 | H12 | 60.1° | 57.7° |
| H10 | C26 | C51 | H13 | 179.9° | 62.3° |
| H10 | C26 | C25 | H14 | 120.1° | 23.8° |
| H10 | C26 | C25 | H15 | 1.8° | 146.6° |
| H11 | C51 | H12 | H13 | 120.0° | 120.0° |
| H16 | N20 | C19 | H17 | 179.1° | 145.0° |
| H17 | C19 | C32 | H18 | 178.9° | 175.0° |
| H17 | C19 | C32 | H19 | 62.2° | 64.9° |
| H17 | C19 | C17 | H25 | 67.4° | 65.0° |
| H20 | C37 | C36 | H21 | 0.2° | 0.0° |
| H21 | C36 | C35 | H22 | 0.3° | 0.0° |
| H22 | C35 | C34 | H23 | 0.4° | 0.1° |
| H23 | C34 | C33 | H24 | 0.1° | 0.1° |
| H25 | C17 | O18 | H26 | 62.8° | 180.0° |
| H25 | C17 | C16 | H27 | 71.7° | 65.0° |
| H25 | C17 | C16 | H28 | 168.8° | 175.0° |
| H29 | C12 | C13 | H31 | 59.8° | 176.9° |
| H30 | C12 | C13 | H31 | 179.9° | 63.0° |
| H31 | C13 | C15 | H32 | 63.8° | 172.8° |
| H31 | C13 | C15 | H33 | 56.2° | 67.3° |
| H31 | C13 | C15 | H34 | 176.1° | 52.7° |
| H31 | C13 | C14 | H35 | 63.7° | 60.0° |
| H31 | C13 | C14 | H36 | 176.3° | 60.0° |
| H31 | C13 | C14 | H37 | 56.3° | 180.0° |
| H32 | C15 | H33 | H34 | 120.0° | 119.9° |
| H35 | C14 | H36 | H37 | 120.0° | 120.0° |
| H38 | C4 | C3 | H39 | 3.0° | 0.0° |
| H40 | C6 | C7 | H41 | 1.9° | 0.0° |
| H42 | C40 | H43 | H44 | 119.9° | 120.0° |
