4UY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C35 | C36 | doub | 1.38Å | 1.40Å | Aromatic |
| C35 | C34 | sing | 1.38Å | 1.39Å | Aromatic |
| C36 | C37 | sing | 1.38Å | 1.40Å | Aromatic |
| C34 | C33 | doub | 1.38Å | 1.40Å | Aromatic |
| C37 | C38 | doub | 1.38Å | 1.39Å | Aromatic |
| C42 | N41 | sing | 1.47Å | 1.47Å | |
| C33 | C38 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| O39 | C40 | sing | 1.43Å | 1.42Å | |
| O39 | C2 | sing | 1.36Å | 1.36Å | |
| C38 | C32 | sing | 1.51Å | 1.54Å | |
| C4 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| O9 | S8 | doub | 1.42Å | 1.49Å | |
| C2 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | S8 | sing | 1.76Å | 1.75Å | |
| C7 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C32 | C19 | sing | 1.53Å | 1.54Å | |
| N41 | C30 | sing | 1.47Å | 1.47Å | |
| S8 | O10 | doub | 1.42Å | 1.49Å | |
| S8 | N11 | sing | 1.66Å | 1.65Å | |
| C30 | C29 | sing | 1.54Å | 1.54Å | |
| C30 | C31 | sing | 1.55Å | 1.55Å | |
| C19 | N20 | sing | 1.47Å | 1.46Å | |
| C19 | C17 | sing | 1.53Å | 1.53Å | |
| C29 | O28 | sing | 1.44Å | 1.42Å | |
| C16 | N11 | sing | 1.46Å | 1.45Å | |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| N11 | C12 | sing | 1.47Å | 1.45Å | |
| N20 | C21 | sing | 1.35Å | 1.33Å | |
| O22 | C21 | doub | 1.22Å | 1.23Å | |
| C21 | O23 | sing | 1.35Å | 1.36Å | |
| C17 | O18 | sing | 1.43Å | 1.44Å | |
| C31 | C24 | sing | 1.54Å | 1.53Å | |
| C31 | C27 | sing | 1.56Å | 1.51Å | |
| O28 | C27 | sing | 1.44Å | 1.44Å | |
| O23 | C24 | sing | 1.45Å | 1.43Å | |
| C12 | C13 | sing | 1.53Å | 1.54Å | |
| C24 | C25 | sing | 1.54Å | 1.55Å | |
| C27 | O26 | sing | 1.44Å | 1.43Å | |
| C14 | C13 | sing | 1.53Å | 1.54Å | |
| C13 | C15 | sing | 1.53Å | 1.54Å | |
| O26 | C25 | sing | 1.44Å | 1.43Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | 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 | |
| C17 | H16 | sing | 1.09Å | 1.10Å | |
| O18 | H17 | sing | 0.97Å | 0.95Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| N20 | H19 | sing | 0.97Å | 1.00Å | |
| C24 | H20 | sing | 1.09Å | 1.10Å | |
| C25 | H21 | sing | 1.09Å | 1.10Å | |
| C25 | H22 | sing | 1.09Å | 1.10Å | |
| C27 | H23 | sing | 1.09Å | 1.10Å | |
| C29 | H24 | sing | 1.09Å | 1.10Å | |
| C29 | H25 | sing | 1.09Å | 1.10Å | |
| C30 | H26 | sing | 1.09Å | 1.10Å | |
| C31 | H27 | sing | 1.09Å | 1.10Å | |
| N41 | H28 | sing | 1.01Å | 1.00Å | |
| C42 | H30 | sing | 1.09Å | 1.10Å | |
| C42 | H31 | sing | 1.09Å | 1.10Å | |
| C42 | H32 | sing | 1.09Å | 1.10Å | |
| C32 | H33 | sing | 1.09Å | 1.10Å | |
| C32 | H34 | sing | 1.09Å | 1.10Å | |
| C33 | H35 | sing | 1.08Å | 1.08Å | |
| C34 | H36 | sing | 1.08Å | 1.08Å | |
| C35 | H37 | sing | 1.08Å | 1.08Å | |
| C36 | H38 | sing | 1.08Å | 1.08Å | |
| C37 | H39 | sing | 1.08Å | 1.08Å | |
| C40 | H40 | sing | 1.09Å | 1.10Å | |
| C40 | H41 | sing | 1.09Å | 1.10Å | |
| C40 | H42 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C36 | C35 | C34 | 119.4° | 120.0° |
| C35 | C36 | C37 | 120.5° | 119.9° |
| C36 | C35 | H37 | 120.3° | 120.0° |
| C35 | C36 | H38 | 119.8° | 120.0° |
| C35 | C34 | C33 | 119.5° | 120.0° |
| C35 | C34 | H36 | 120.2° | 120.0° |
| C34 | C35 | H37 | 120.3° | 120.0° |
| C36 | C37 | C38 | 120.1° | 120.0° |
| C37 | C36 | H38 | 119.7° | 120.1° |
| C36 | C37 | H39 | 120.0° | 119.9° |
| C34 | C33 | C38 | 121.5° | 120.0° |
| C34 | C33 | H35 | 119.2° | 120.1° |
| C33 | C34 | H36 | 120.2° | 120.0° |
| C37 | C38 | C33 | 118.9° | 120.0° |
| C37 | C38 | C32 | 120.1° | 120.0° |
| C38 | C37 | H39 | 119.9° | 120.0° |
| C42 | N41 | C30 | 113.2° | 111.0° |
| C42 | N41 | H28 | 108.5° | 111.0° |
| N41 | C42 | H30 | 109.5° | 109.4° |
| N41 | C42 | H31 | 109.4° | 109.5° |
| N41 | C42 | H32 | 109.5° | 109.5° |
| C33 | C38 | C32 | 121.0° | 120.1° |
| C38 | C33 | H35 | 119.3° | 119.9° |
| C4 | C3 | C2 | 121.1° | 119.9° |
| C3 | C4 | C5 | 120.9° | 120.1° |
| C4 | C3 | H1 | 119.5° | 120.1° |
| C3 | C4 | H2 | 119.6° | 120.0° |
| C3 | C2 | O39 | 117.4° | 120.1° |
| C3 | C2 | C7 | 118.1° | 119.9° |
| C2 | C3 | H1 | 119.5° | 120.0° |
| C40 | O39 | C2 | 117.3° | 117.0° |
| O39 | C40 | H40 | 109.5° | 109.5° |
| O39 | C40 | H41 | 109.5° | 109.5° |
| O39 | C40 | H42 | 109.4° | 109.5° |
| O39 | C2 | C7 | 124.4° | 120.0° |
| C38 | C32 | C19 | 108.8° | 109.4° |
| C38 | C32 | H33 | 109.6° | 109.5° |
| C38 | C32 | H34 | 109.7° | 109.5° |
| C4 | C5 | C6 | 117.9° | 120.1° |
| C4 | C5 | S8 | 120.5° | 120.0° |
| C5 | C4 | H2 | 119.6° | 120.0° |
| O9 | S8 | C5 | 109.5° | 106.4° |
| O9 | S8 | O10 | 113.1° | 123.2° |
| O9 | S8 | N11 | 107.6° | 106.4° |
| C2 | C7 | C6 | 121.1° | 120.0° |
| C2 | C7 | H4 | 119.5° | 120.0° |
| C6 | C5 | S8 | 121.6° | 119.9° |
| C5 | C6 | C7 | 121.0° | 120.1° |
| C5 | C6 | H3 | 119.5° | 119.9° |
| C5 | S8 | O10 | 110.6° | 106.4° |
| C5 | S8 | N11 | 110.5° | 107.3° |
| C7 | C6 | H3 | 119.5° | 120.0° |
| C6 | C7 | H4 | 119.4° | 120.0° |
| C32 | C19 | N20 | 106.8° | 109.5° |
| C32 | C19 | C17 | 112.6° | 109.4° |
| C32 | C19 | H18 | 108.4° | 109.4° |
| C19 | C32 | H33 | 109.7° | 109.5° |
| C19 | C32 | H34 | 109.7° | 109.5° |
| N41 | C30 | C29 | 109.2° | 110.5° |
| N41 | C30 | C31 | 108.2° | 110.1° |
| N41 | C30 | H26 | 113.4° | 110.5° |
| C30 | N41 | H28 | 108.6° | 111.0° |
| O10 | S8 | N11 | 105.5° | 106.4° |
| S8 | N11 | C16 | 114.4° | 120.0° |
| S8 | N11 | C12 | 115.0° | 120.0° |
| C29 | C30 | C31 | 100.9° | 104.3° |
| C30 | C29 | O28 | 108.0° | 104.8° |
| C30 | C29 | H24 | 109.9° | 110.4° |
| C30 | C29 | H25 | 109.9° | 110.5° |
| C29 | C30 | H26 | 112.3° | 110.5° |
| C30 | C31 | C24 | 113.5° | 108.6° |
| C30 | C31 | C27 | 104.6° | 103.5° |
| C31 | C30 | H26 | 112.1° | 110.9° |
| C30 | C31 | H27 | 110.9° | 112.8° |
| N20 | C19 | C17 | 111.1° | 109.5° |
| C19 | N20 | C21 | 129.6° | 120.0° |
| N20 | C19 | H18 | 109.5° | 109.5° |
| C19 | N20 | H19 | 115.2° | 120.0° |
| C19 | C17 | C16 | 112.9° | 109.5° |
| C19 | C17 | O18 | 110.3° | 109.5° |
| C19 | C17 | H16 | 107.5° | 109.5° |
| C17 | C19 | H18 | 108.5° | 109.5° |
| C29 | O28 | C27 | 109.2° | 105.6° |
| O28 | C29 | H24 | 109.9° | 110.3° |
| O28 | C29 | H25 | 109.9° | 110.4° |
| N11 | C16 | C17 | 109.8° | 109.5° |
| C16 | N11 | C12 | 115.1° | 120.0° |
| N11 | C16 | H14 | 109.4° | 109.5° |
| N11 | C16 | H15 | 109.4° | 109.4° |
| C16 | C17 | O18 | 110.0° | 109.4° |
| C17 | C16 | H14 | 109.4° | 109.5° |
| C17 | C16 | H15 | 109.4° | 109.4° |
| C16 | C17 | H16 | 107.4° | 109.5° |
| N11 | C12 | C13 | 114.8° | 109.4° |
| N11 | C12 | H5 | 108.1° | 109.5° |
| N11 | C12 | H6 | 108.1° | 109.4° |
| N20 | C21 | O22 | 121.1° | 120.0° |
| N20 | C21 | O23 | 113.0° | 120.0° |
| C21 | N20 | H19 | 115.2° | 120.0° |
| O22 | C21 | O23 | 125.9° | 120.0° |
| C21 | O23 | C24 | 118.1° | 117.0° |
| O18 | C17 | H16 | 108.6° | 109.5° |
| C17 | O18 | H17 | 109.5° | 114.0° |
| C24 | C31 | C27 | 105.3° | 104.0° |
| C31 | C24 | O23 | 111.7° | 110.5° |
| C31 | C24 | C25 | 99.5° | 104.2° |
| C31 | C24 | H20 | 112.2° | 110.6° |
| C24 | C31 | H27 | 111.1° | 112.7° |
| C31 | C27 | O28 | 107.9° | 105.3° |
| C31 | C27 | O26 | 106.0° | 104.7° |
| C31 | C27 | H23 | 110.8° | 112.7° |
| C27 | C31 | H27 | 111.3° | 114.5° |
| O28 | C27 | O26 | 107.9° | 108.6° |
| O28 | C27 | H23 | 111.8° | 112.5° |
| O23 | C24 | C25 | 106.7° | 110.5° |
| O23 | C24 | H20 | 113.8° | 110.4° |
| C12 | C13 | C14 | 112.0° | 109.5° |
| C12 | C13 | C15 | 110.4° | 109.5° |
| C13 | C12 | H5 | 108.1° | 109.5° |
| C13 | C12 | H6 | 108.1° | 109.5° |
| C12 | C13 | H7 | 108.6° | 109.4° |
| C24 | C25 | O26 | 103.5° | 104.8° |
| C25 | C24 | H20 | 112.0° | 110.5° |
| C24 | C25 | H21 | 110.9° | 110.4° |
| C24 | C25 | H22 | 111.0° | 110.4° |
| C27 | O26 | C25 | 109.9° | 105.6° |
| O26 | C27 | H23 | 112.2° | 112.5° |
| C14 | C13 | C15 | 108.6° | 109.5° |
| C14 | C13 | H7 | 108.6° | 109.5° |
| C13 | C14 | H8 | 109.5° | 109.5° |
| C13 | C14 | H9 | 109.4° | 109.5° |
| C13 | C14 | H10 | 109.5° | 109.5° |
| C15 | C13 | H7 | 108.6° | 109.4° |
| C13 | C15 | H11 | 109.5° | 109.4° |
| C13 | C15 | H12 | 109.5° | 109.4° |
| C13 | C15 | H13 | 109.5° | 109.5° |
| O26 | C25 | H21 | 111.0° | 110.3° |
| O26 | C25 | H22 | 110.9° | 110.4° |
| H5 | C12 | H6 | 109.4° | 109.5° |
| H8 | C14 | H9 | 109.5° | 109.5° |
| H8 | C14 | H10 | 109.5° | 109.4° |
| H9 | C14 | H10 | 109.5° | 109.4° |
| H11 | C15 | H12 | 109.5° | 109.5° |
| H11 | C15 | H13 | 109.5° | 109.5° |
| H12 | C15 | H13 | 109.5° | 109.5° |
| H14 | C16 | H15 | 109.4° | 109.5° |
| H21 | C25 | H22 | 109.5° | 110.4° |
| H24 | C29 | H25 | 109.4° | 110.3° |
| H30 | C42 | H31 | 109.5° | 109.4° |
| H30 | C42 | H32 | 109.4° | 109.5° |
| H31 | C42 | H32 | 109.5° | 109.5° |
| H33 | C32 | H34 | 109.5° | 109.5° |
| H40 | C40 | H41 | 109.5° | 109.4° |
| H40 | C40 | H42 | 109.5° | 109.4° |
| H41 | C40 | H42 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C36 | C35 | C34 | H37 | 180.0° | 180.0° |
| C35 | C36 | C37 | H38 | 180.0° | 179.9° |
| C36 | C35 | C34 | C33 | 2.7° | 0.0° |
| C35 | C36 | C37 | C38 | 0.8° | 0.0° |
| C36 | C35 | C34 | H36 | 177.3° | 180.0° |
| C35 | C36 | C37 | H39 | 179.2° | 180.0° |
| C34 | C35 | C36 | C37 | 2.2° | 0.0° |
| C35 | C34 | C33 | H36 | 180.0° | 180.0° |
| C35 | C34 | C33 | C38 | 2.0° | 0.0° |
| C35 | C34 | C33 | H35 | 178.0° | 179.7° |
| C34 | C35 | C36 | H38 | 177.8° | 179.9° |
| C36 | C37 | C38 | H39 | 180.0° | 179.9° |
| C36 | C37 | C38 | C33 | 0.0° | 0.1° |
| C36 | C37 | C38 | C32 | 178.1° | 179.7° |
| C37 | C36 | C35 | H37 | 177.8° | 180.0° |
| C34 | C33 | C38 | C37 | 0.6° | 0.0° |
| C34 | C33 | C38 | H35 | 180.0° | 179.7° |
| C34 | C33 | C38 | C32 | 177.5° | 179.7° |
| C33 | C34 | C35 | H37 | 177.2° | 180.0° |
| C37 | C38 | C33 | C32 | 178.1° | 179.7° |
| C37 | C38 | C32 | C19 | 66.8° | 90.3° |
| C37 | C38 | C32 | H33 | 53.0° | 149.7° |
| C37 | C38 | C32 | H34 | 173.2° | 29.7° |
| C37 | C38 | C33 | H35 | 179.4° | 179.7° |
| C38 | C37 | C36 | H38 | 179.2° | 179.9° |
| C42 | N41 | C30 | H28 | 120.6° | 123.9° |
| C42 | N41 | C30 | C29 | 88.7° | 86.4° |
| C42 | N41 | C30 | C31 | 162.4° | 158.9° |
| C42 | N41 | C30 | H26 | 37.3° | 36.1° |
| N41 | C42 | H30 | H31 | 120.0° | 120.0° |
| N41 | C42 | H30 | H32 | 120.0° | 120.0° |
| N41 | C42 | H31 | H32 | 120.0° | 120.1° |
| C33 | C38 | C32 | C19 | 111.2° | 90.0° |
| C33 | C38 | C32 | H33 | 128.9° | 30.0° |
| C33 | C38 | C32 | H34 | 8.7° | 150.0° |
| C38 | C33 | C34 | H36 | 178.0° | 180.0° |
| C33 | C38 | C37 | H39 | 180.0° | 180.0° |
| C4 | C3 | C2 | H1 | 180.0° | 180.0° |
| C4 | C3 | C2 | O39 | 179.9° | 179.7° |
| C3 | C4 | C5 | H2 | 180.0° | 180.0° |
| C4 | C3 | C2 | C7 | 0.1° | 0.0° |
| C3 | C4 | C5 | C6 | 0.0° | 0.0° |
| C3 | C4 | C5 | S8 | 180.0° | 180.0° |
| C3 | C2 | O39 | C40 | 176.2° | 0.3° |
| C3 | C2 | O39 | C7 | 179.9° | 179.7° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C3 | C2 | C7 | C6 | 0.1° | 0.0° |
| C2 | C3 | C4 | H2 | 179.9° | 180.0° |
| C3 | C2 | C7 | H4 | 179.9° | 180.0° |
| C40 | O39 | C2 | C7 | 3.8° | 180.0° |
| O39 | C40 | H40 | H41 | 120.0° | 120.0° |
| O39 | C40 | H40 | H42 | 120.0° | 120.0° |
| O39 | C40 | H41 | H42 | 120.0° | 120.0° |
| O39 | C2 | C7 | C6 | 179.9° | 179.8° |
| O39 | C2 | C3 | H1 | 0.0° | 0.3° |
| O39 | C2 | C7 | H4 | 0.1° | 0.3° |
| C2 | O39 | C40 | H40 | 180.0° | 60.0° |
| C2 | O39 | C40 | H41 | 60.0° | 60.0° |
| C2 | O39 | C40 | H42 | 60.0° | 180.0° |
| C38 | C32 | C19 | H33 | 119.9° | 120.0° |
| C38 | C32 | C19 | H34 | 119.9° | 120.0° |
| C38 | C32 | C19 | N20 | 59.3° | 65.0° |
| C38 | C32 | C19 | C17 | 178.6° | 175.0° |
| C38 | C32 | C19 | H18 | 58.6° | 55.0° |
| C38 | C32 | H33 | H34 | 120.3° | 120.0° |
| C32 | C38 | C33 | H35 | 2.5° | 0.0° |
| C32 | C38 | C37 | H39 | 1.9° | 0.3° |
| C4 | C5 | S8 | O9 | 28.9° | 156.5° |
| C4 | C5 | C6 | S8 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.0° | 0.0° |
| C4 | C5 | S8 | O10 | 154.2° | 23.6° |
| C4 | C5 | S8 | N11 | 89.4° | 90.0° |
| C5 | C4 | C3 | H1 | 180.0° | 180.0° |
| C4 | C5 | C6 | H3 | 180.0° | 180.0° |
| O9 | S8 | C5 | C6 | 151.0° | 23.6° |
| O9 | S8 | C5 | O10 | 125.2° | 132.9° |
| O9 | S8 | C5 | N11 | 118.3° | 113.6° |
| O9 | S8 | O10 | N11 | 117.3° | 123.0° |
| O9 | S8 | N11 | C16 | 34.8° | 156.5° |
| O9 | S8 | N11 | C12 | 171.2° | 23.6° |
| C2 | C7 | C6 | C5 | 0.1° | 0.0° |
| C2 | C7 | C6 | H4 | 180.0° | 180.0° |
| C7 | C2 | C3 | H1 | 179.9° | 180.0° |
| C2 | C7 | C6 | H3 | 180.0° | 180.0° |
| C5 | C6 | C7 | H3 | 180.0° | 179.9° |
| C6 | C5 | S8 | O10 | 25.8° | 156.5° |
| C6 | C5 | S8 | N11 | 90.6° | 90.0° |
| C6 | C5 | C4 | H2 | 180.0° | 180.0° |
| C5 | C6 | C7 | H4 | 179.9° | 180.0° |
| S8 | C5 | C6 | C7 | 180.0° | 179.9° |
| C5 | S8 | O10 | N11 | 119.5° | 114.1° |
| C5 | S8 | N11 | C16 | 84.7° | 89.9° |
| C5 | S8 | N11 | C12 | 51.8° | 90.0° |
| S8 | C5 | C4 | H2 | 0.0° | 0.0° |
| S8 | C5 | C6 | H3 | 0.0° | 0.0° |
| C32 | C19 | N20 | C17 | 123.1° | 120.0° |
| C32 | C19 | N20 | H18 | 117.2° | 120.0° |
| C32 | C19 | C17 | H18 | 119.9° | 120.0° |
| C32 | C19 | C17 | C16 | 73.3° | 65.0° |
| C32 | C19 | N20 | C21 | 125.9° | 85.1° |
| C32 | C19 | C17 | O18 | 50.3° | 55.0° |
| C32 | C19 | C17 | H16 | 168.5° | 175.0° |
| C32 | C19 | N20 | H19 | 54.1° | 95.0° |
| C19 | C32 | H33 | H34 | 120.3° | 120.0° |
| N41 | C30 | C29 | C31 | 113.8° | 118.3° |
| N41 | C30 | C29 | H26 | 126.6° | 122.6° |
| N41 | C30 | C31 | H26 | 125.8° | 122.6° |
| N41 | C30 | C29 | O28 | 83.9° | 143.3° |
| N41 | C30 | C31 | C24 | 159.5° | 129.7° |
| N41 | C30 | C31 | C27 | 86.4° | 120.3° |
| N41 | C30 | C29 | H24 | 156.4° | 24.5° |
| N41 | C30 | C29 | H25 | 35.9° | 97.8° |
| N41 | C30 | C31 | H27 | 33.7° | 4.0° |
| C30 | N41 | C42 | H30 | 180.0° | 60.0° |
| C30 | N41 | C42 | H31 | 60.0° | 180.0° |
| C30 | N41 | C42 | H32 | 60.0° | 60.0° |
| O10 | S8 | N11 | C16 | 155.8° | 23.6° |
| O10 | S8 | N11 | C12 | 67.8° | 156.5° |
| S8 | N11 | C16 | C12 | 136.4° | 179.9° |
| S8 | N11 | C16 | C17 | 118.4° | 94.9° |
| S8 | N11 | C12 | C13 | 143.4° | 95.0° |
| S8 | N11 | C12 | H5 | 22.6° | 144.9° |
| S8 | N11 | C12 | H6 | 95.8° | 24.9° |
| S8 | N11 | C16 | H14 | 121.5° | 145.1° |
| S8 | N11 | C16 | H15 | 1.7° | 25.0° |
| C29 | C30 | C31 | H26 | 119.7° | 118.9° |
| C30 | C29 | O28 | H24 | 119.8° | 118.8° |
| C30 | C29 | O28 | H25 | 119.8° | 119.0° |
| C29 | C30 | C31 | C24 | 86.0° | 111.8° |
| C29 | C30 | C31 | C27 | 28.2° | 1.7° |
| C30 | C29 | O28 | C27 | 20.0° | 40.5° |
| C30 | C29 | H24 | H25 | 120.7° | 122.4° |
| C29 | C30 | C31 | H27 | 148.3° | 122.6° |
| C29 | C30 | N41 | H28 | 31.9° | 37.5° |
| C31 | C30 | C29 | O28 | 29.9° | 25.0° |
| C30 | C31 | C24 | C27 | 113.7° | 109.7° |
| C30 | C31 | C24 | H27 | 125.7° | 125.7° |
| C30 | C31 | C27 | H27 | 119.8° | 123.2° |
| C30 | C31 | C27 | O28 | 18.1° | 22.2° |
| C30 | C31 | C24 | O23 | 33.3° | 9.8° |
| C30 | C31 | C24 | C25 | 145.6° | 108.9° |
| C30 | C31 | C27 | O26 | 133.5° | 136.6° |
| C30 | C31 | C24 | H20 | 95.9° | 132.4° |
| C30 | C31 | C27 | H23 | 104.6° | 100.8° |
| C31 | C30 | C29 | H24 | 89.9° | 93.8° |
| C31 | C30 | C29 | H25 | 149.7° | 144.0° |
| C31 | C30 | N41 | H28 | 77.1° | 77.1° |
| N20 | C19 | C17 | H18 | 120.3° | 120.1° |
| N20 | C19 | C17 | C16 | 167.0° | 175.1° |
| C19 | N20 | C21 | H19 | 180.0° | 179.9° |
| C19 | N20 | C21 | O22 | 2.3° | 0.0° |
| C19 | N20 | C21 | O23 | 178.3° | 180.0° |
| N20 | C19 | C17 | O18 | 69.4° | 65.0° |
| N20 | C19 | C17 | H16 | 48.8° | 55.0° |
| N20 | C19 | C32 | H33 | 179.1° | 55.0° |
| N20 | C19 | C32 | H34 | 60.7° | 175.0° |
| C19 | C17 | C16 | N11 | 69.4° | 175.0° |
| C19 | C17 | C16 | O18 | 123.7° | 120.0° |
| C19 | C17 | C16 | H16 | 118.3° | 120.0° |
| C17 | C19 | N20 | C21 | 111.0° | 155.0° |
| C19 | C17 | O18 | H16 | 117.5° | 120.0° |
| C19 | C17 | C16 | H14 | 170.5° | 65.0° |
| C19 | C17 | C16 | H15 | 50.7° | 55.0° |
| C19 | C17 | O18 | H17 | 180.0° | 60.0° |
| C17 | C19 | N20 | H19 | 69.0° | 24.9° |
| C17 | C19 | C32 | H33 | 58.7° | 65.0° |
| C17 | C19 | C32 | H34 | 61.5° | 55.0° |
| C29 | O28 | C27 | C31 | 0.9° | 39.5° |
| C29 | O28 | C27 | O26 | 113.2° | 151.1° |
| C29 | O28 | C27 | H23 | 123.0° | 83.7° |
| O28 | C29 | H24 | H25 | 120.7° | 122.2° |
| O28 | C29 | C30 | H26 | 149.5° | 94.1° |
| N11 | C16 | C17 | H14 | 120.1° | 120.1° |
| N11 | C16 | C17 | H15 | 120.1° | 119.9° |
| N11 | C16 | C17 | O18 | 166.9° | 65.0° |
| C16 | N11 | C12 | C13 | 80.5° | 85.1° |
| C16 | N11 | C12 | H5 | 158.7° | 35.0° |
| C16 | N11 | C12 | H6 | 40.3° | 155.0° |
| N11 | C16 | H14 | H15 | 119.8° | 120.0° |
| N11 | C16 | C17 | H16 | 48.9° | 55.0° |
| C17 | C16 | N11 | C12 | 105.2° | 85.0° |
| C16 | C17 | O18 | H16 | 117.2° | 120.0° |
| C17 | C16 | H14 | H15 | 119.8° | 120.0° |
| C16 | C17 | O18 | H17 | 54.8° | 60.0° |
| C16 | C17 | C19 | H18 | 46.7° | 55.0° |
| N11 | C12 | C13 | H5 | 120.8° | 120.0° |
| N11 | C12 | C13 | H6 | 120.8° | 119.9° |
| N11 | C12 | C13 | C14 | 61.2° | 175.0° |
| N11 | C12 | C13 | C15 | 177.7° | 65.0° |
| N11 | C12 | H5 | H6 | 117.6° | 120.0° |
| N11 | C12 | C13 | H7 | 58.7° | 55.0° |
| C12 | N11 | C16 | H14 | 14.9° | 35.0° |
| C12 | N11 | C16 | H15 | 134.7° | 155.1° |
| N20 | C21 | O22 | O23 | 179.3° | 180.0° |
| N20 | C21 | O23 | C24 | 176.4° | 180.0° |
| C21 | N20 | C19 | H18 | 8.7° | 34.9° |
| O22 | C21 | O23 | C24 | 4.3° | 0.0° |
| O22 | C21 | N20 | H19 | 177.8° | 180.0° |
| C21 | O23 | C24 | C31 | 122.5° | 153.7° |
| C21 | O23 | C24 | C25 | 129.8° | 91.4° |
| O23 | C21 | N20 | H19 | 1.6° | 0.1° |
| C21 | O23 | C24 | H20 | 5.8° | 31.1° |
| O18 | C17 | C16 | H14 | 46.8° | 55.0° |
| O18 | C17 | C16 | H15 | 73.1° | 175.0° |
| O18 | C17 | C19 | H18 | 170.2° | 175.0° |
| C24 | C31 | C27 | H27 | 120.4° | 123.4° |
| C24 | C31 | C27 | O28 | 101.7° | 91.2° |
| C31 | C24 | O23 | C25 | 107.7° | 114.8° |
| C31 | C24 | O23 | H20 | 128.3° | 122.7° |
| C31 | C24 | C25 | H20 | 118.7° | 118.8° |
| C24 | C31 | C27 | O26 | 13.7° | 23.2° |
| C31 | C24 | C25 | O26 | 39.4° | 24.4° |
| C31 | C24 | C25 | H21 | 79.7° | 143.2° |
| C31 | C24 | C25 | H22 | 158.4° | 94.5° |
| C24 | C31 | C27 | H23 | 135.6° | 145.8° |
| C24 | C31 | C30 | H26 | 33.7° | 7.1° |
| C31 | C27 | O28 | O26 | 114.1° | 111.7° |
| C31 | C27 | O28 | H23 | 122.1° | 123.1° |
| C27 | C31 | C24 | O23 | 80.5° | 119.4° |
| C27 | C31 | C24 | C25 | 31.8° | 0.7° |
| C31 | C27 | O26 | H23 | 121.0° | 122.7° |
| C31 | C27 | O26 | C25 | 12.7° | 40.0° |
| C27 | C31 | C24 | H20 | 150.4° | 118.0° |
| C27 | C31 | C30 | H26 | 147.8° | 117.1° |
| O28 | C27 | O26 | H23 | 123.6° | 125.2° |
| O28 | C27 | O26 | C25 | 128.0° | 72.1° |
| C27 | O28 | C29 | H24 | 99.8° | 78.3° |
| C27 | O28 | C29 | H25 | 139.8° | 159.5° |
| O28 | C27 | C31 | H27 | 137.9° | 145.3° |
| O23 | C24 | C25 | H20 | 125.1° | 122.5° |
| O23 | C24 | C25 | O26 | 76.8° | 143.2° |
| O23 | C24 | C25 | H21 | 164.2° | 98.1° |
| O23 | C24 | C25 | H22 | 42.2° | 24.3° |
| O23 | C24 | C31 | H27 | 159.0° | 116.0° |
| C12 | C13 | C14 | C15 | 122.2° | 120.0° |
| C12 | C13 | C14 | H7 | 119.9° | 120.0° |
| C12 | C13 | C15 | H7 | 119.0° | 120.0° |
| C13 | C12 | H5 | H6 | 117.6° | 120.0° |
| C12 | C13 | C14 | H8 | 180.0° | 60.0° |
| C12 | C13 | C14 | H9 | 60.0° | 179.9° |
| C12 | C13 | C14 | H10 | 60.0° | 60.0° |
| C12 | C13 | C15 | H11 | 180.0° | 60.0° |
| C12 | C13 | C15 | H12 | 60.0° | 60.0° |
| C12 | C13 | C15 | H13 | 60.0° | 180.0° |
| C24 | C25 | O26 | C27 | 33.5° | 40.6° |
| C24 | C25 | O26 | H21 | 119.0° | 118.8° |
| C24 | C25 | O26 | H22 | 119.1° | 118.9° |
| C24 | C25 | H21 | H22 | 122.8° | 122.3° |
| C25 | C24 | C31 | H27 | 88.7° | 125.3° |
| C27 | O26 | C25 | H21 | 85.5° | 159.4° |
| C27 | O26 | C25 | H22 | 152.6° | 78.2° |
| O26 | C27 | C31 | H27 | 106.7° | 100.2° |
| C14 | C13 | C15 | H7 | 117.9° | 120.0° |
| C14 | C13 | C12 | H5 | 59.6° | 55.0° |
| C14 | C13 | C12 | H6 | 178.0° | 65.0° |
| C13 | C14 | H8 | H9 | 120.0° | 120.1° |
| C13 | C14 | H8 | H10 | 120.0° | 120.0° |
| C13 | C14 | H9 | H10 | 120.0° | 120.0° |
| C14 | C13 | C15 | H11 | 56.9° | 60.0° |
| C14 | C13 | C15 | H12 | 63.1° | 180.0° |
| C14 | C13 | C15 | H13 | 176.9° | 60.0° |
| C15 | C13 | C12 | H5 | 61.5° | 175.0° |
| C15 | C13 | C12 | H6 | 56.9° | 55.0° |
| C15 | C13 | C14 | H8 | 57.8° | 60.1° |
| C15 | C13 | C14 | H9 | 177.8° | 60.0° |
| C15 | C13 | C14 | H10 | 62.2° | 180.0° |
| C13 | C15 | H11 | H12 | 120.0° | 120.0° |
| C13 | C15 | H11 | H13 | 120.0° | 120.0° |
| C13 | C15 | H12 | H13 | 120.0° | 120.0° |
| O26 | C25 | C24 | H20 | 158.1° | 94.4° |
| O26 | C25 | H21 | H22 | 122.8° | 122.3° |
| C25 | O26 | C27 | H23 | 108.4° | 162.7° |
| H1 | C3 | C4 | H2 | 0.0° | 0.0° |
| H3 | C6 | C7 | H4 | 0.0° | 0.1° |
| H5 | C12 | C13 | H7 | 179.5° | 65.0° |
| H6 | C12 | C13 | H7 | 62.1° | 175.0° |
| H7 | C13 | C14 | H8 | 60.1° | 180.0° |
| H7 | C13 | C14 | H9 | 59.9° | 60.0° |
| H7 | C13 | C14 | H10 | 179.9° | 60.0° |
| H7 | C13 | C15 | H11 | 61.0° | 180.0° |
| H7 | C13 | C15 | H12 | 179.0° | 60.0° |
| H7 | C13 | C15 | H13 | 59.0° | 60.0° |
| H8 | C14 | H9 | H10 | 120.0° | 119.9° |
| H11 | C15 | H12 | H13 | 120.0° | 120.1° |
| H14 | C16 | C17 | H16 | 71.2° | 175.0° |
| H15 | C16 | C17 | H16 | 169.0° | 65.0° |
| H16 | C17 | O18 | H17 | 62.4° | 180.0° |
| H16 | C17 | C19 | H18 | 71.6° | 65.1° |
| H18 | C19 | N20 | H19 | 171.3° | 145.0° |
| H18 | C19 | C32 | H33 | 61.3° | 175.0° |
| H18 | C19 | C32 | H34 | 178.5° | 65.0° |
| H20 | C24 | C25 | H21 | 39.0° | 24.4° |
| H20 | C24 | C25 | H22 | 82.9° | 146.7° |
| H20 | C24 | C31 | H27 | 29.8° | 6.6° |
| H23 | C27 | C31 | H27 | 15.2° | 22.3° |
| H24 | C29 | C30 | H26 | 29.7° | 147.1° |
| H25 | C29 | C30 | H26 | 90.7° | 24.8° |
| H26 | C30 | C31 | H27 | 92.1° | 118.5° |
| H26 | C30 | N41 | H28 | 157.9° | 160.1° |
| H28 | N41 | C42 | H30 | 59.4° | 176.0° |
| H28 | N41 | C42 | H31 | 60.6° | 56.1° |
| H28 | N41 | C42 | H32 | 179.4° | 64.0° |
| H30 | C42 | H31 | H32 | 120.0° | 120.0° |
| H35 | C33 | C34 | H36 | 2.0° | 0.3° |
| H36 | C34 | C35 | H37 | 2.8° | 0.0° |
| H37 | C35 | C36 | H38 | 2.2° | 0.0° |
| H38 | C36 | C37 | H39 | 0.8° | 0.0° |
| H40 | C40 | H41 | H42 | 120.0° | 119.9° |
