4UX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C13 | sing | 1.53Å | 1.54Å | |
| C14 | C13 | sing | 1.53Å | 1.54Å | |
| C25 | O26 | sing | 1.44Å | 1.43Å | |
| C25 | C24 | sing | 1.55Å | 1.53Å | |
| C13 | C12 | sing | 1.53Å | 1.54Å | |
| O26 | C27 | sing | 1.43Å | 1.43Å | |
| C24 | C31 | sing | 1.55Å | 1.52Å | |
| C24 | O23 | sing | 1.45Å | 1.43Å | |
| C31 | C27 | sing | 1.55Å | 1.51Å | |
| C31 | C30 | sing | 1.54Å | 1.53Å | |
| O22 | C21 | doub | 1.21Å | 1.23Å | |
| C27 | O28 | sing | 1.44Å | 1.43Å | |
| C12 | N11 | sing | 1.47Å | 1.45Å | |
| O23 | C21 | sing | 1.35Å | 1.34Å | |
| C21 | N20 | sing | 1.35Å | 1.33Å | |
| O10 | S8 | doub | 1.42Å | 1.46Å | |
| C30 | N51 | sing | 1.47Å | 1.47Å | |
| C30 | C29 | sing | 1.54Å | 1.51Å | |
| O28 | C29 | sing | 1.44Å | 1.44Å | |
| N11 | S8 | sing | 1.66Å | 1.64Å | |
| N11 | C16 | sing | 1.46Å | 1.45Å | |
| N51 | C52 | sing | 1.47Å | 1.45Å | |
| N20 | C19 | sing | 1.47Å | 1.45Å | |
| C17 | C19 | sing | 1.53Å | 1.53Å | |
| C17 | C16 | sing | 1.53Å | 1.52Å | |
| C17 | O18 | sing | 1.43Å | 1.43Å | |
| S8 | C5 | sing | 1.76Å | 1.74Å | |
| S8 | O9 | doub | 1.42Å | 1.51Å | |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C32 | sing | 1.53Å | 1.55Å | |
| C7 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C37 | C36 | doub | 1.38Å | 1.40Å | Aromatic |
| C37 | C38 | sing | 1.38Å | 1.40Å | Aromatic |
| C32 | C38 | sing | 1.51Å | 1.54Å | |
| C36 | C35 | sing | 1.38Å | 1.40Å | Aromatic |
| C38 | C33 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | N1 | sing | 1.40Å | 1.32Å | |
| C2 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C35 | C34 | doub | 1.38Å | 1.39Å | Aromatic |
| C33 | C34 | sing | 1.38Å | 1.40Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C17 | H15 | sing | 1.09Å | 1.10Å | |
| O18 | H16 | sing | 0.97Å | 0.95Å | |
| C29 | H17 | sing | 1.09Å | 1.10Å | |
| C29 | H18 | sing | 1.09Å | 1.10Å | |
| C30 | H19 | sing | 1.09Å | 1.10Å | |
| C31 | H20 | sing | 1.09Å | 1.10Å | |
| C32 | H21 | sing | 1.09Å | 1.10Å | |
| C32 | H22 | sing | 1.09Å | 1.10Å | |
| C3 | H23 | sing | 1.08Å | 1.08Å | |
| C12 | H24 | sing | 1.09Å | 1.10Å | |
| C12 | H25 | sing | 1.09Å | 1.10Å | |
| C19 | H26 | sing | 1.09Å | 1.10Å | |
| N20 | H27 | sing | 0.97Å | 1.00Å | |
| C24 | H28 | sing | 1.09Å | 1.10Å | |
| C25 | H29 | sing | 1.09Å | 1.10Å | |
| C25 | H30 | sing | 1.09Å | 1.10Å | |
| C27 | H31 | sing | 1.09Å | 1.10Å | |
| C33 | H32 | sing | 1.08Å | 1.08Å | |
| C34 | H33 | sing | 1.08Å | 1.08Å | |
| C35 | H34 | sing | 1.08Å | 1.08Å | |
| C36 | H35 | sing | 1.08Å | 1.08Å | |
| C37 | H36 | sing | 1.08Å | 1.08Å | |
| N51 | H37 | sing | 1.01Å | 1.00Å | |
| C52 | H39 | sing | 1.09Å | 1.10Å | |
| C52 | H40 | sing | 1.09Å | 1.10Å | |
| C52 | H41 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C13 | C14 | 107.3° | 109.5° |
| C15 | C13 | C12 | 111.0° | 109.4° |
| C15 | C13 | H6 | 109.2° | 109.5° |
| C13 | C15 | H10 | 109.5° | 109.5° |
| C13 | C15 | H11 | 109.5° | 109.5° |
| C13 | C15 | H12 | 109.5° | 109.4° |
| C14 | C13 | C12 | 110.9° | 109.5° |
| C14 | C13 | H6 | 109.2° | 109.5° |
| C13 | C14 | H7 | 109.5° | 109.5° |
| C13 | C14 | H8 | 109.5° | 109.4° |
| C13 | C14 | H9 | 109.5° | 109.5° |
| O26 | C25 | C24 | 105.5° | 105.1° |
| C25 | O26 | C27 | 108.8° | 110.2° |
| O26 | C25 | H29 | 110.5° | 110.3° |
| O26 | C25 | H30 | 110.5° | 110.3° |
| C25 | C24 | C31 | 100.4° | 101.0° |
| C25 | C24 | O23 | 106.5° | 111.1° |
| C25 | C24 | H28 | 112.3° | 111.2° |
| C24 | C25 | H29 | 110.4° | 110.3° |
| C24 | C25 | H30 | 110.5° | 110.3° |
| C13 | C12 | N11 | 114.0° | 109.5° |
| C12 | C13 | H6 | 109.2° | 109.5° |
| C13 | C12 | H24 | 108.3° | 109.5° |
| C13 | C12 | H25 | 108.3° | 109.5° |
| O26 | C27 | C31 | 107.3° | 107.1° |
| O26 | C27 | O28 | 107.7° | 108.4° |
| O26 | C27 | H31 | 111.7° | 111.8° |
| C31 | C24 | O23 | 110.6° | 111.1° |
| C24 | C31 | C27 | 104.8° | 102.2° |
| C24 | C31 | C30 | 113.1° | 109.1° |
| C24 | C31 | H20 | 111.5° | 113.8° |
| C31 | C24 | H28 | 112.3° | 111.1° |
| C24 | O23 | C21 | 118.9° | 117.0° |
| O23 | C24 | H28 | 113.9° | 111.0° |
| C27 | C31 | C30 | 104.1° | 104.4° |
| C31 | C27 | O28 | 108.0° | 104.9° |
| C27 | C31 | H20 | 111.7° | 113.4° |
| C31 | C27 | H31 | 110.4° | 111.8° |
| C31 | C30 | N51 | 106.4° | 110.5° |
| C31 | C30 | C29 | 103.4° | 104.1° |
| C31 | C30 | H19 | 111.7° | 110.7° |
| C30 | C31 | H20 | 111.4° | 113.1° |
| O22 | C21 | O23 | 120.6° | 120.1° |
| O22 | C21 | N20 | 127.5° | 120.0° |
| C27 | O28 | C29 | 109.9° | 106.1° |
| O28 | C27 | H31 | 111.7° | 112.5° |
| C12 | N11 | S8 | 113.2° | 120.0° |
| C12 | N11 | C16 | 120.8° | 120.1° |
| N11 | C12 | H24 | 108.3° | 109.4° |
| N11 | C12 | H25 | 108.3° | 109.5° |
| O23 | C21 | N20 | 111.8° | 120.0° |
| C21 | N20 | C19 | 125.0° | 120.0° |
| C21 | N20 | H27 | 117.5° | 120.0° |
| O10 | S8 | N11 | 105.6° | 106.4° |
| O10 | S8 | C5 | 112.3° | 106.4° |
| O10 | S8 | O9 | 115.6° | 123.1° |
| N51 | C30 | C29 | 110.1° | 110.5° |
| C30 | N51 | C52 | 115.9° | 111.0° |
| N51 | C30 | H19 | 112.6° | 110.4° |
| C30 | N51 | H37 | 107.9° | 111.0° |
| C30 | C29 | O28 | 107.2° | 104.8° |
| C30 | C29 | H17 | 110.1° | 110.4° |
| C30 | C29 | H18 | 110.0° | 110.5° |
| C29 | C30 | H19 | 112.1° | 110.5° |
| O28 | C29 | H17 | 110.0° | 110.3° |
| O28 | C29 | H18 | 110.0° | 110.4° |
| S8 | N11 | C16 | 114.5° | 120.0° |
| N11 | S8 | C5 | 110.6° | 107.2° |
| N11 | S8 | O9 | 106.2° | 106.4° |
| N11 | C16 | C17 | 111.8° | 109.5° |
| N11 | C16 | H13 | 108.9° | 109.5° |
| N11 | C16 | H14 | 108.9° | 109.5° |
| C52 | N51 | H37 | 107.8° | 111.0° |
| N51 | C52 | H39 | 109.5° | 109.5° |
| N51 | C52 | H40 | 109.5° | 109.5° |
| N51 | C52 | H41 | 109.5° | 109.5° |
| N20 | C19 | C17 | 109.1° | 109.4° |
| N20 | C19 | C32 | 110.4° | 109.5° |
| N20 | C19 | H26 | 108.7° | 109.5° |
| C19 | N20 | H27 | 117.5° | 120.0° |
| C19 | C17 | C16 | 114.5° | 109.5° |
| C19 | C17 | O18 | 109.5° | 109.5° |
| C17 | C19 | C32 | 113.4° | 109.5° |
| C19 | C17 | H15 | 107.0° | 109.5° |
| C17 | C19 | H26 | 107.7° | 109.5° |
| C16 | C17 | O18 | 110.2° | 109.5° |
| C17 | C16 | H13 | 108.9° | 109.4° |
| C17 | C16 | H14 | 108.9° | 109.5° |
| C16 | C17 | H15 | 107.2° | 109.4° |
| O18 | C17 | H15 | 108.2° | 109.5° |
| C17 | O18 | H16 | 109.5° | 114.0° |
| C5 | S8 | O9 | 106.4° | 106.4° |
| S8 | C5 | C6 | 118.1° | 120.0° |
| S8 | C5 | C4 | 119.9° | 119.9° |
| C7 | C6 | C5 | 121.2° | 120.1° |
| C6 | C7 | C2 | 116.5° | 119.9° |
| C7 | C6 | H4 | 119.4° | 119.9° |
| C6 | C7 | H5 | 121.7° | 120.1° |
| C6 | C5 | C4 | 122.0° | 120.2° |
| C5 | C6 | H4 | 119.4° | 120.0° |
| C19 | C32 | C38 | 109.9° | 109.5° |
| C19 | C32 | H21 | 109.3° | 109.5° |
| C19 | C32 | H22 | 109.4° | 109.4° |
| C32 | C19 | H26 | 107.4° | 109.5° |
| C7 | C2 | N1 | 117.5° | 120.1° |
| C7 | C2 | C3 | 122.9° | 119.9° |
| C2 | C7 | H5 | 121.8° | 120.0° |
| C5 | C4 | C3 | 117.9° | 120.1° |
| C5 | C4 | H3 | 121.0° | 120.0° |
| C36 | C37 | C38 | 120.3° | 120.0° |
| C37 | C36 | C35 | 118.5° | 120.0° |
| C37 | C36 | H35 | 120.8° | 120.0° |
| C36 | C37 | H36 | 119.8° | 120.0° |
| C37 | C38 | C32 | 119.3° | 120.0° |
| C37 | C38 | C33 | 121.0° | 120.0° |
| C38 | C37 | H36 | 119.9° | 120.0° |
| C32 | C38 | C33 | 119.6° | 120.0° |
| C38 | C32 | H21 | 109.4° | 109.5° |
| C38 | C32 | H22 | 109.4° | 109.4° |
| C36 | C35 | C34 | 121.2° | 120.0° |
| C36 | C35 | H34 | 119.4° | 120.0° |
| C35 | C36 | H35 | 120.8° | 120.0° |
| C38 | C33 | C34 | 118.8° | 120.0° |
| C38 | C33 | H32 | 120.6° | 120.0° |
| N1 | C2 | C3 | 119.3° | 120.0° |
| C2 | N1 | H1 | 109.5° | 120.1° |
| C2 | N1 | H2 | 109.5° | 120.0° |
| C2 | C3 | C4 | 118.8° | 119.9° |
| C2 | C3 | H23 | 120.6° | 120.1° |
| C3 | C4 | H3 | 121.1° | 119.9° |
| C4 | C3 | H23 | 120.6° | 120.1° |
| C35 | C34 | C33 | 120.2° | 120.0° |
| C35 | C34 | H33 | 119.9° | 120.0° |
| C34 | C35 | H34 | 119.4° | 120.0° |
| C34 | C33 | H32 | 120.6° | 120.0° |
| C33 | C34 | H33 | 119.9° | 120.0° |
| H1 | N1 | H2 | 109.4° | 119.9° |
| H7 | C14 | H8 | 109.5° | 109.5° |
| H7 | C14 | H9 | 109.5° | 109.5° |
| H8 | C14 | H9 | 109.5° | 109.5° |
| H10 | C15 | H11 | 109.4° | 109.5° |
| H10 | C15 | H12 | 109.5° | 109.5° |
| H11 | C15 | H12 | 109.5° | 109.5° |
| H13 | C16 | H14 | 109.5° | 109.5° |
| H17 | C29 | H18 | 109.5° | 110.4° |
| H21 | C32 | H22 | 109.5° | 109.5° |
| H24 | C12 | H25 | 109.5° | 109.5° |
| H29 | C25 | H30 | 109.5° | 110.3° |
| H39 | C52 | H40 | 109.4° | 109.5° |
| H39 | C52 | H41 | 109.5° | 109.5° |
| H40 | C52 | H41 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C13 | C14 | C12 | 121.3° | 119.9° |
| C15 | C13 | C14 | H6 | 118.3° | 120.0° |
| C15 | C13 | C12 | H6 | 120.5° | 120.0° |
| C15 | C13 | C12 | N11 | 171.8° | 65.4° |
| C15 | C13 | C14 | H7 | 180.0° | 59.9° |
| C15 | C13 | C14 | H8 | 60.0° | 60.0° |
| C15 | C13 | C14 | H9 | 60.0° | 180.0° |
| C13 | C15 | H10 | H11 | 120.0° | 120.0° |
| C13 | C15 | H10 | H12 | 120.0° | 120.0° |
| C13 | C15 | H11 | H12 | 120.0° | 119.9° |
| C15 | C13 | C12 | H24 | 51.2° | 174.7° |
| C15 | C13 | C12 | H25 | 67.5° | 54.6° |
| C14 | C13 | C12 | H6 | 120.4° | 120.0° |
| C14 | C13 | C12 | N11 | 69.0° | 174.6° |
| C13 | C14 | H7 | H8 | 120.0° | 120.0° |
| C13 | C14 | H7 | H9 | 120.0° | 120.0° |
| C13 | C14 | H8 | H9 | 120.0° | 120.0° |
| C14 | C13 | C15 | H10 | 180.0° | 58.2° |
| C14 | C13 | C15 | H11 | 60.0° | 178.2° |
| C14 | C13 | C15 | H12 | 60.0° | 61.8° |
| C14 | C13 | C12 | H24 | 170.4° | 54.7° |
| C14 | C13 | C12 | H25 | 51.7° | 65.4° |
| O26 | C25 | C24 | H29 | 119.4° | 118.9° |
| O26 | C25 | C24 | H30 | 119.4° | 118.9° |
| O26 | C25 | C24 | C31 | 36.2° | 36.6° |
| O26 | C25 | C24 | O23 | 79.0° | 81.3° |
| C25 | O26 | C27 | C31 | 7.1° | 1.3° |
| C25 | O26 | C27 | O28 | 123.1° | 114.0° |
| O26 | C25 | C24 | H28 | 155.7° | 154.6° |
| O26 | C25 | H29 | H30 | 121.8° | 122.1° |
| C25 | O26 | C27 | H31 | 114.0° | 121.4° |
| C24 | C25 | O26 | C27 | 27.8° | 24.3° |
| C25 | C24 | C31 | O23 | 112.1° | 117.9° |
| C25 | C24 | C31 | H28 | 119.4° | 118.0° |
| C25 | C24 | O23 | H28 | 124.3° | 124.2° |
| C25 | C24 | C31 | C27 | 31.3° | 34.5° |
| C25 | C24 | C31 | C30 | 144.0° | 144.6° |
| C25 | C24 | O23 | C21 | 126.2° | 98.3° |
| C25 | C24 | C31 | H20 | 89.7° | 88.1° |
| C24 | C25 | H29 | H30 | 121.8° | 122.2° |
| C13 | C12 | N11 | H24 | 120.7° | 120.0° |
| C13 | C12 | N11 | H25 | 120.6° | 120.0° |
| C13 | C12 | N11 | S8 | 145.5° | 115.8° |
| C13 | C12 | N11 | C16 | 73.2° | 64.2° |
| C12 | C13 | C14 | H7 | 58.7° | 60.0° |
| C12 | C13 | C14 | H8 | 61.3° | 180.0° |
| C12 | C13 | C14 | H9 | 178.7° | 60.0° |
| C12 | C13 | C15 | H10 | 58.7° | 61.8° |
| C12 | C13 | C15 | H11 | 178.7° | 58.2° |
| C12 | C13 | C15 | H12 | 61.3° | 178.2° |
| C13 | C12 | H24 | H25 | 117.9° | 120.0° |
| O26 | C27 | C31 | C24 | 16.4° | 21.8° |
| O26 | C27 | C31 | O28 | 115.8° | 115.0° |
| O26 | C27 | C31 | H31 | 121.9° | 122.7° |
| O26 | C27 | C31 | C30 | 135.3° | 135.4° |
| O26 | C27 | O28 | H31 | 122.9° | 124.1° |
| O26 | C27 | O28 | C29 | 119.5° | 152.1° |
| O26 | C27 | C31 | H20 | 104.5° | 101.1° |
| C27 | O26 | C25 | H29 | 147.2° | 94.7° |
| C27 | O26 | C25 | H30 | 91.6° | 143.2° |
| C31 | C24 | O23 | H28 | 127.6° | 124.2° |
| C24 | C31 | C27 | C30 | 118.9° | 113.6° |
| C24 | C31 | C27 | H20 | 120.8° | 122.9° |
| C24 | C31 | C30 | H20 | 126.5° | 127.6° |
| C24 | C31 | C27 | O28 | 99.4° | 93.2° |
| C31 | C24 | O23 | C21 | 125.7° | 150.0° |
| C24 | C31 | C30 | N51 | 157.6° | 129.7° |
| C24 | C31 | C30 | C29 | 86.4° | 111.7° |
| C24 | C31 | C30 | H19 | 34.3° | 7.0° |
| C31 | C24 | C25 | H29 | 155.6° | 82.3° |
| C31 | C24 | C25 | H30 | 83.2° | 155.5° |
| C24 | C31 | C27 | H31 | 138.3° | 144.5° |
| O23 | C24 | C31 | C27 | 80.8° | 83.4° |
| O23 | C24 | C31 | C30 | 31.8° | 26.7° |
| C24 | O23 | C21 | O22 | 1.5° | 0.1° |
| C24 | O23 | C21 | N20 | 177.5° | 180.0° |
| O23 | C24 | C31 | H20 | 158.2° | 154.0° |
| O23 | C24 | C25 | H29 | 40.4° | 159.8° |
| O23 | C24 | C25 | H30 | 161.6° | 37.6° |
| C27 | C31 | C30 | H20 | 120.5° | 123.7° |
| C31 | C27 | O28 | H31 | 121.6° | 121.8° |
| C27 | C31 | C30 | N51 | 89.3° | 121.7° |
| C27 | C31 | C30 | C29 | 26.7° | 3.1° |
| C31 | C27 | O28 | C29 | 4.0° | 37.9° |
| C27 | C31 | C30 | H19 | 147.4° | 115.7° |
| C27 | C31 | C24 | H28 | 150.7° | 152.5° |
| C30 | C31 | C27 | O28 | 19.5° | 20.4° |
| C31 | C30 | N51 | C29 | 111.4° | 114.7° |
| C31 | C30 | N51 | H19 | 122.7° | 122.8° |
| C31 | C30 | C29 | H19 | 120.5° | 118.8° |
| C31 | C30 | C29 | O28 | 25.1° | 25.6° |
| C31 | C30 | N51 | C52 | 168.2° | 158.9° |
| C31 | C30 | C29 | H17 | 94.6° | 93.2° |
| C31 | C30 | C29 | H18 | 144.7° | 144.5° |
| C30 | C31 | C24 | H28 | 96.6° | 97.4° |
| C30 | C31 | C27 | H31 | 102.8° | 101.8° |
| C31 | C30 | N51 | H37 | 47.3° | 34.9° |
| O22 | C21 | O23 | N20 | 179.0° | 179.9° |
| O22 | C21 | N20 | C19 | 11.0° | 0.0° |
| O22 | C21 | N20 | H27 | 169.0° | 179.9° |
| C27 | O28 | C29 | C30 | 13.6° | 40.1° |
| C27 | O28 | C29 | H17 | 106.0° | 78.7° |
| C27 | O28 | C29 | H18 | 133.2° | 159.0° |
| O28 | C27 | C31 | H20 | 139.7° | 143.9° |
| C12 | N11 | S8 | O10 | 54.5° | 17.2° |
| C12 | N11 | S8 | C16 | 143.8° | 180.0° |
| C12 | N11 | C16 | C17 | 102.4° | 85.0° |
| C12 | N11 | S8 | C5 | 67.2° | 96.3° |
| C12 | N11 | S8 | O9 | 177.8° | 150.1° |
| N11 | C12 | C13 | H6 | 51.4° | 54.6° |
| C12 | N11 | C16 | H13 | 18.0° | 35.0° |
| C12 | N11 | C16 | H14 | 137.3° | 155.0° |
| N11 | C12 | H24 | H25 | 118.0° | 120.0° |
| O23 | C21 | N20 | C19 | 170.0° | 179.9° |
| O23 | C21 | N20 | H27 | 9.9° | 0.0° |
| C21 | O23 | C24 | H28 | 1.9° | 25.9° |
| C21 | N20 | C19 | H27 | 180.0° | 180.0° |
| C21 | N20 | C19 | C17 | 113.2° | 155.0° |
| C21 | N20 | C19 | C32 | 121.5° | 85.0° |
| C21 | N20 | C19 | H26 | 3.9° | 35.0° |
| O10 | S8 | N11 | C5 | 121.7° | 113.5° |
| O10 | S8 | N11 | O9 | 123.3° | 132.9° |
| O10 | S8 | N11 | C16 | 161.7° | 162.8° |
| O10 | S8 | C5 | O9 | 127.5° | 132.9° |
| O10 | S8 | C5 | C6 | 28.9° | 18.0° |
| O10 | S8 | C5 | C4 | 147.1° | 162.3° |
| N51 | C30 | C29 | H19 | 126.1° | 122.5° |
| N51 | C30 | C29 | O28 | 88.3° | 144.2° |
| C30 | N51 | C52 | H37 | 121.0° | 124.0° |
| N51 | C30 | C29 | H17 | 152.1° | 25.5° |
| N51 | C30 | C29 | H18 | 31.4° | 96.8° |
| N51 | C30 | C31 | H20 | 31.1° | 2.0° |
| C30 | N51 | C52 | H39 | 180.0° | 60.0° |
| C30 | N51 | C52 | H40 | 60.0° | 60.0° |
| C30 | N51 | C52 | H41 | 60.0° | 180.0° |
| C30 | C29 | O28 | H17 | 119.7° | 118.8° |
| C30 | C29 | O28 | H18 | 119.6° | 119.0° |
| C29 | C30 | N51 | C52 | 80.4° | 86.4° |
| C30 | C29 | H17 | H18 | 121.0° | 122.4° |
| C29 | C30 | C31 | H20 | 147.1° | 120.7° |
| C29 | C30 | N51 | H37 | 158.7° | 149.6° |
| O28 | C29 | H17 | H18 | 121.1° | 122.3° |
| O28 | C29 | C30 | H19 | 145.6° | 93.3° |
| C29 | O28 | C27 | H31 | 117.5° | 83.8° |
| S8 | N11 | C16 | C17 | 116.8° | 95.0° |
| N11 | S8 | C5 | O9 | 114.9° | 113.6° |
| N11 | S8 | C5 | C6 | 88.7° | 95.6° |
| N11 | S8 | C5 | C4 | 95.3° | 84.1° |
| S8 | N11 | C16 | H13 | 122.8° | 145.0° |
| S8 | N11 | C16 | H14 | 3.5° | 25.0° |
| S8 | N11 | C12 | H24 | 93.8° | 124.2° |
| S8 | N11 | C12 | H25 | 24.9° | 4.2° |
| N11 | C16 | C17 | C19 | 73.7° | 175.0° |
| N11 | C16 | C17 | H13 | 120.4° | 120.0° |
| N11 | C16 | C17 | H14 | 120.3° | 120.1° |
| N11 | C16 | C17 | O18 | 162.4° | 64.9° |
| C16 | N11 | S8 | C5 | 76.6° | 83.7° |
| C16 | N11 | S8 | O9 | 38.4° | 29.9° |
| N11 | C16 | H13 | H14 | 118.9° | 120.1° |
| N11 | C16 | C17 | H15 | 44.9° | 55.0° |
| C16 | N11 | C12 | H24 | 47.5° | 55.8° |
| C16 | N11 | C12 | H25 | 166.2° | 175.8° |
| C52 | N51 | C30 | H19 | 45.5° | 36.1° |
| N51 | C52 | H39 | H40 | 120.0° | 120.0° |
| N51 | C52 | H39 | H41 | 120.0° | 120.0° |
| N51 | C52 | H40 | H41 | 120.0° | 120.0° |
| N20 | C19 | C17 | C32 | 123.5° | 120.0° |
| N20 | C19 | C17 | H26 | 117.8° | 120.0° |
| N20 | C19 | C17 | C16 | 169.0° | 175.0° |
| N20 | C19 | C17 | O18 | 66.6° | 65.0° |
| N20 | C19 | C32 | H26 | 118.4° | 120.0° |
| N20 | C19 | C32 | C38 | 58.5° | 65.0° |
| N20 | C19 | C17 | H15 | 50.4° | 55.0° |
| N20 | C19 | C32 | H21 | 61.5° | 55.0° |
| N20 | C19 | C32 | H22 | 178.6° | 175.0° |
| C19 | C17 | C16 | O18 | 124.0° | 120.0° |
| C19 | C17 | C16 | H15 | 118.5° | 120.0° |
| C19 | C17 | O18 | H15 | 116.3° | 120.0° |
| C17 | C19 | C32 | H26 | 118.8° | 120.0° |
| C17 | C19 | C32 | C38 | 178.7° | 175.0° |
| C19 | C17 | C16 | H13 | 166.0° | 65.0° |
| C19 | C17 | C16 | H14 | 46.7° | 55.0° |
| C19 | C17 | O18 | H16 | 180.0° | 60.0° |
| C17 | C19 | C32 | H21 | 61.2° | 65.0° |
| C17 | C19 | C32 | H22 | 58.6° | 55.1° |
| C17 | C19 | N20 | H27 | 66.8° | 25.0° |
| C16 | C17 | O18 | H15 | 116.9° | 120.0° |
| C16 | C17 | C19 | C32 | 67.5° | 65.1° |
| C17 | C16 | H13 | H14 | 118.9° | 120.0° |
| C16 | C17 | O18 | H16 | 53.2° | 60.0° |
| C16 | C17 | C19 | H26 | 51.3° | 55.0° |
| O18 | C17 | C19 | C32 | 56.9° | 55.0° |
| O18 | C17 | C16 | H13 | 42.0° | 55.0° |
| O18 | C17 | C16 | H14 | 77.3° | 175.0° |
| O18 | C17 | C19 | H26 | 175.6° | 175.0° |
| S8 | C5 | C6 | C7 | 179.9° | 180.0° |
| S8 | C5 | C6 | C4 | 175.9° | 179.7° |
| S8 | C5 | C4 | C3 | 179.9° | 180.0° |
| S8 | C5 | C4 | H3 | 0.1° | 0.0° |
| S8 | C5 | C6 | H4 | 0.1° | 0.0° |
| O9 | S8 | C5 | C6 | 156.4° | 150.8° |
| O9 | S8 | C5 | C4 | 19.6° | 29.5° |
| C7 | C6 | C5 | H4 | 180.0° | 180.0° |
| C6 | C7 | C2 | H5 | 180.0° | 180.0° |
| C7 | C6 | C5 | C4 | 4.2° | 0.2° |
| C6 | C7 | C2 | N1 | 177.0° | 180.0° |
| C6 | C7 | C2 | C3 | 9.2° | 0.2° |
| C5 | C6 | C7 | C2 | 2.4° | 0.0° |
| C6 | C5 | C4 | C3 | 4.2° | 0.3° |
| C6 | C5 | C4 | H3 | 175.8° | 179.7° |
| C5 | C6 | C7 | H5 | 177.6° | 180.0° |
| C19 | C32 | C38 | C37 | 70.0° | 90.0° |
| C19 | C32 | C38 | H21 | 120.1° | 120.0° |
| C19 | C32 | C38 | H22 | 120.1° | 119.9° |
| C19 | C32 | C38 | C33 | 108.1° | 90.6° |
| C32 | C19 | C17 | H15 | 173.9° | 175.0° |
| C19 | C32 | H21 | H22 | 119.8° | 120.0° |
| C32 | C19 | N20 | H27 | 58.4° | 94.9° |
| C7 | C2 | N1 | C3 | 174.0° | 179.8° |
| C7 | C2 | C3 | C4 | 9.3° | 0.2° |
| C7 | C2 | N1 | H1 | 180.0° | 179.7° |
| C7 | C2 | N1 | H2 | 60.0° | 0.0° |
| C2 | C7 | C6 | H4 | 177.6° | 180.0° |
| C7 | C2 | C3 | H23 | 170.7° | 179.7° |
| C5 | C4 | C3 | C2 | 2.4° | 0.0° |
| C5 | C4 | C3 | H3 | 180.0° | 180.0° |
| C4 | C5 | C6 | H4 | 175.8° | 179.8° |
| C5 | C4 | C3 | H23 | 177.6° | 179.9° |
| C36 | C37 | C38 | H36 | 180.0° | 179.8° |
| C36 | C37 | C38 | C32 | 178.9° | 180.0° |
| C37 | C36 | C35 | H35 | 180.0° | 179.9° |
| C36 | C37 | C38 | C33 | 0.8° | 0.5° |
| C37 | C36 | C35 | C34 | 1.9° | 0.0° |
| C37 | C36 | C35 | H34 | 178.1° | 180.0° |
| C37 | C38 | C32 | C33 | 178.2° | 179.4° |
| C38 | C37 | C36 | C35 | 0.8° | 0.3° |
| C37 | C38 | C33 | C34 | 1.4° | 0.6° |
| C37 | C38 | C32 | H21 | 169.9° | 30.0° |
| C37 | C38 | C32 | H22 | 50.0° | 150.1° |
| C37 | C38 | C33 | H32 | 178.6° | 179.8° |
| C38 | C37 | C36 | H35 | 179.1° | 179.8° |
| C32 | C38 | C33 | C34 | 179.5° | 180.0° |
| C38 | C32 | H21 | H22 | 119.8° | 120.0° |
| C38 | C32 | C19 | H26 | 59.8° | 55.0° |
| C32 | C38 | C33 | H32 | 0.5° | 0.3° |
| C32 | C38 | C37 | H36 | 1.1° | 0.2° |
| C36 | C35 | C34 | H34 | 180.0° | 179.9° |
| C36 | C35 | C34 | C33 | 1.4° | 0.1° |
| C36 | C35 | C34 | H33 | 178.6° | 180.0° |
| C35 | C36 | C37 | H36 | 179.1° | 179.9° |
| C38 | C33 | C34 | C35 | 0.3° | 0.4° |
| C38 | C33 | C34 | H32 | 180.0° | 179.6° |
| C33 | C38 | C32 | H21 | 11.9° | 149.4° |
| C33 | C38 | C32 | H22 | 131.8° | 29.4° |
| C38 | C33 | C34 | H33 | 179.7° | 179.7° |
| C33 | C38 | C37 | H36 | 179.2° | 179.6° |
| N1 | C2 | C3 | C4 | 177.0° | 180.0° |
| C2 | N1 | H1 | H2 | 120.0° | 179.7° |
| N1 | C2 | C7 | H5 | 3.0° | 0.0° |
| N1 | C2 | C3 | H23 | 3.0° | 0.1° |
| C2 | C3 | C4 | H23 | 180.0° | 179.9° |
| C3 | C2 | N1 | H1 | 6.0° | 0.1° |
| C3 | C2 | N1 | H2 | 126.0° | 179.8° |
| C2 | C3 | C4 | H3 | 177.7° | 180.0° |
| C3 | C2 | C7 | H5 | 170.8° | 179.8° |
| C35 | C34 | C33 | H33 | 180.0° | 179.9° |
| C35 | C34 | C33 | H32 | 179.7° | 180.0° |
| C34 | C35 | C36 | H35 | 178.1° | 180.0° |
| C33 | C34 | C35 | H34 | 178.6° | 180.0° |
| H3 | C4 | C3 | H23 | 2.3° | 0.1° |
| H4 | C6 | C7 | H5 | 2.4° | 0.0° |
| H6 | C13 | C14 | H7 | 61.7° | 180.0° |
| H6 | C13 | C14 | H8 | 178.3° | 60.0° |
| H6 | C13 | C14 | H9 | 58.3° | 60.0° |
| H6 | C13 | C15 | H10 | 61.7° | 178.2° |
| H6 | C13 | C15 | H11 | 58.2° | 61.8° |
| H6 | C13 | C15 | H12 | 178.3° | 58.2° |
| H6 | C13 | C12 | H24 | 69.3° | 65.3° |
| H6 | C13 | C12 | H25 | 172.1° | 174.6° |
| H7 | C14 | H8 | H9 | 120.0° | 120.0° |
| H10 | C15 | H11 | H12 | 120.0° | 120.0° |
| H13 | C16 | C17 | H15 | 75.5° | 175.0° |
| H14 | C16 | C17 | H15 | 165.2° | 65.0° |
| H15 | C17 | O18 | H16 | 63.7° | 180.0° |
| H15 | C17 | C19 | H26 | 67.3° | 64.9° |
| H17 | C29 | C30 | H19 | 26.0° | 148.0° |
| H18 | C29 | C30 | H19 | 94.7° | 25.7° |
| H19 | C30 | C31 | H20 | 92.1° | 120.6° |
| H19 | C30 | N51 | H37 | 75.5° | 87.9° |
| H20 | C31 | C24 | H28 | 29.8° | 29.9° |
| H20 | C31 | C27 | H31 | 17.4° | 21.7° |
| H21 | C32 | C19 | H26 | 179.9° | 175.0° |
| H22 | C32 | C19 | H26 | 60.2° | 65.0° |
| H26 | C19 | N20 | H27 | 176.0° | 145.0° |
| H28 | C24 | C25 | H29 | 84.9° | 35.7° |
| H28 | C24 | C25 | H30 | 36.3° | 86.5° |
| H32 | C33 | C34 | H33 | 0.3° | 0.1° |
| H33 | C34 | C35 | H34 | 1.3° | 0.1° |
| H34 | C35 | C36 | H35 | 1.9° | 0.1° |
| H35 | C36 | C37 | H36 | 0.9° | 0.0° |
| H37 | N51 | C52 | H39 | 59.1° | 176.0° |
| H37 | N51 | C52 | H40 | 179.0° | 64.0° |
| H37 | N51 | C52 | H41 | 60.9° | 56.0° |
| H39 | C52 | H40 | H41 | 120.0° | 120.0° |
