5B5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C35 | C36 | doub | 1.38Å | 1.39Å | Aromatic |
| C35 | C34 | sing | 1.38Å | 1.39Å | Aromatic |
| C36 | C37 | sing | 1.38Å | 1.40Å | Aromatic |
| C54 | C53 | sing | 1.53Å | 1.54Å | |
| C34 | C33 | doub | 1.38Å | 1.40Å | Aromatic |
| C37 | C38 | doub | 1.38Å | 1.39Å | Aromatic |
| O39 | C2 | sing | 1.36Å | 1.36Å | |
| O39 | C40 | sing | 1.43Å | 1.43Å | |
| C7 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C53 | N52 | sing | 1.47Å | 1.47Å | |
| C33 | C38 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C38 | C32 | sing | 1.51Å | 1.54Å | |
| C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| O9 | S8 | doub | 1.42Å | 1.50Å | |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | S8 | sing | 1.76Å | 1.75Å | |
| C32 | C19 | sing | 1.53Å | 1.54Å | |
| N52 | C30 | sing | 1.47Å | 1.48Å | |
| S8 | O10 | doub | 1.42Å | 1.50Å | |
| S8 | N11 | sing | 1.66Å | 1.63Å | |
| C30 | C29 | sing | 1.54Å | 1.52Å | |
| C30 | C31 | sing | 1.54Å | 1.53Å | |
| C19 | N20 | sing | 1.46Å | 1.47Å | |
| C19 | C17 | sing | 1.53Å | 1.53Å | |
| C29 | O28 | sing | 1.44Å | 1.42Å | |
| O22 | C21 | doub | 1.21Å | 1.23Å | |
| N11 | C16 | sing | 1.46Å | 1.45Å | |
| N11 | C12 | sing | 1.47Å | 1.45Å | |
| C16 | C17 | sing | 1.53Å | 1.52Å | |
| N20 | C21 | sing | 1.35Å | 1.33Å | |
| C21 | O23 | sing | 1.35Å | 1.36Å | |
| C17 | O18 | sing | 1.43Å | 1.43Å | |
| C31 | C24 | sing | 1.51Å | 1.52Å | |
| C31 | C27 | sing | 1.54Å | 1.50Å | |
| O23 | C24 | sing | 1.45Å | 1.43Å | |
| C24 | C51 | sing | 1.53Å | 1.53Å | |
| O28 | C27 | sing | 1.45Å | 1.43Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C27 | O26 | sing | 1.43Å | 1.41Å | |
| C14 | C13 | sing | 1.53Å | 1.53Å | |
| C13 | C15 | sing | 1.53Å | 1.54Å | |
| C51 | C25 | sing | 1.53Å | 1.53Å | |
| O26 | C25 | sing | 1.43Å | 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 | |
| C32 | H28 | sing | 1.09Å | 1.10Å | |
| C32 | H29 | sing | 1.09Å | 1.10Å | |
| C33 | H30 | sing | 1.08Å | 1.08Å | |
| C34 | H31 | sing | 1.08Å | 1.08Å | |
| C35 | H32 | sing | 1.08Å | 1.08Å | |
| C36 | H33 | sing | 1.08Å | 1.08Å | |
| C37 | H34 | sing | 1.08Å | 1.08Å | |
| C40 | H35 | sing | 1.09Å | 1.10Å | |
| C40 | H36 | sing | 1.09Å | 1.10Å | |
| C40 | H37 | sing | 1.09Å | 1.10Å | |
| C51 | H38 | sing | 1.09Å | 1.10Å | |
| C51 | H39 | sing | 1.09Å | 1.10Å | |
| N52 | H40 | sing | 1.01Å | 1.00Å | |
| C53 | H42 | sing | 1.09Å | 1.10Å | |
| C53 | H43 | sing | 1.09Å | 1.10Å | |
| C54 | H44 | sing | 1.09Å | 1.10Å | |
| C54 | H45 | sing | 1.09Å | 1.10Å | |
| C54 | H46 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C36 | C35 | C34 | 120.0° | 119.9° |
| C35 | C36 | C37 | 120.0° | 120.1° |
| C36 | C35 | H32 | 120.0° | 120.0° |
| C35 | C36 | H33 | 120.0° | 119.9° |
| C35 | C34 | C33 | 119.7° | 120.0° |
| C35 | C34 | H31 | 120.1° | 120.0° |
| C34 | C35 | H32 | 120.0° | 120.0° |
| C36 | C37 | C38 | 120.2° | 120.0° |
| C37 | C36 | H33 | 120.0° | 120.0° |
| C36 | C37 | H34 | 119.9° | 120.0° |
| C54 | C53 | N52 | 109.2° | 109.4° |
| C54 | C53 | H42 | 109.6° | 109.5° |
| C54 | C53 | H43 | 109.6° | 109.4° |
| C53 | C54 | H44 | 109.5° | 109.5° |
| C53 | C54 | H45 | 109.4° | 109.5° |
| C53 | C54 | H46 | 109.4° | 109.5° |
| C34 | C33 | C38 | 120.5° | 120.0° |
| C34 | C33 | H30 | 119.7° | 120.0° |
| C33 | C34 | H31 | 120.2° | 119.9° |
| C37 | C38 | C33 | 119.7° | 120.0° |
| C37 | C38 | C32 | 120.8° | 120.0° |
| C38 | C37 | H34 | 119.9° | 120.0° |
| C2 | O39 | C40 | 109.8° | 117.0° |
| O39 | C2 | C7 | 120.8° | 120.1° |
| O39 | C2 | C3 | 118.8° | 120.0° |
| O39 | C40 | H35 | 109.5° | 109.5° |
| O39 | C40 | H36 | 109.4° | 109.4° |
| O39 | C40 | H37 | 109.4° | 109.5° |
| C2 | C7 | C6 | 119.3° | 120.0° |
| C7 | C2 | C3 | 120.4° | 119.9° |
| C2 | C7 | H4 | 120.3° | 120.0° |
| C7 | C6 | C5 | 120.5° | 120.0° |
| C7 | C6 | H3 | 119.7° | 120.0° |
| C6 | C7 | H4 | 120.4° | 120.0° |
| C53 | N52 | C30 | 111.0° | 111.0° |
| C53 | N52 | H40 | 109.1° | 111.0° |
| N52 | C53 | H42 | 109.5° | 109.5° |
| N52 | C53 | H43 | 109.5° | 109.5° |
| C33 | C38 | C32 | 119.5° | 120.0° |
| C38 | C33 | H30 | 119.8° | 120.0° |
| C2 | C3 | C4 | 119.5° | 119.9° |
| C2 | C3 | H1 | 120.2° | 120.0° |
| C38 | C32 | C19 | 110.7° | 109.5° |
| C38 | C32 | H28 | 109.1° | 109.4° |
| C38 | C32 | H29 | 109.2° | 109.5° |
| C6 | C5 | C4 | 119.4° | 120.1° |
| C6 | C5 | S8 | 118.8° | 119.9° |
| C5 | C6 | H3 | 119.7° | 120.0° |
| O9 | S8 | C5 | 107.2° | 106.4° |
| O9 | S8 | O10 | 110.9° | 123.2° |
| O9 | S8 | N11 | 109.7° | 106.4° |
| C3 | C4 | C5 | 120.5° | 120.1° |
| C4 | C3 | H1 | 120.2° | 120.1° |
| C3 | C4 | H2 | 119.7° | 119.9° |
| C4 | C5 | S8 | 121.2° | 120.0° |
| C5 | C4 | H2 | 119.8° | 119.9° |
| C5 | S8 | O10 | 108.9° | 106.4° |
| C5 | S8 | N11 | 113.7° | 107.2° |
| C32 | C19 | N20 | 106.9° | 109.5° |
| C32 | C19 | C17 | 111.8° | 109.5° |
| C32 | C19 | H18 | 109.7° | 109.4° |
| C19 | C32 | H28 | 109.1° | 109.5° |
| C19 | C32 | H29 | 109.2° | 109.5° |
| N52 | C30 | C29 | 106.4° | 110.6° |
| N52 | C30 | C31 | 108.3° | 110.6° |
| N52 | C30 | H26 | 113.0° | 110.6° |
| C30 | N52 | H40 | 109.1° | 111.0° |
| O10 | S8 | N11 | 106.6° | 106.4° |
| S8 | N11 | C16 | 114.2° | 120.0° |
| S8 | N11 | C12 | 113.5° | 120.0° |
| C29 | C30 | C31 | 103.9° | 103.6° |
| C30 | C29 | O28 | 107.3° | 107.1° |
| C30 | C29 | H24 | 110.0° | 109.9° |
| C30 | C29 | H25 | 110.0° | 110.1° |
| C29 | C30 | H26 | 112.4° | 110.6° |
| C30 | C31 | C24 | 111.9° | 111.9° |
| C30 | C31 | C27 | 102.1° | 102.6° |
| C31 | C30 | H26 | 112.2° | 110.6° |
| C30 | C31 | H27 | 109.6° | 109.8° |
| N20 | C19 | C17 | 107.9° | 109.5° |
| C19 | N20 | C21 | 127.3° | 120.0° |
| N20 | C19 | H18 | 110.7° | 109.5° |
| C19 | N20 | H19 | 116.4° | 120.0° |
| C19 | C17 | C16 | 114.1° | 109.5° |
| C19 | C17 | O18 | 111.3° | 109.5° |
| C19 | C17 | H16 | 106.1° | 109.5° |
| C17 | C19 | H18 | 109.8° | 109.5° |
| C29 | O28 | C27 | 106.3° | 106.5° |
| O28 | C29 | H24 | 110.0° | 109.9° |
| O28 | C29 | H25 | 110.0° | 109.9° |
| O22 | C21 | N20 | 122.3° | 120.0° |
| O22 | C21 | O23 | 122.1° | 120.0° |
| C16 | N11 | C12 | 114.6° | 120.0° |
| N11 | C16 | C17 | 111.5° | 109.5° |
| N11 | C16 | H14 | 109.0° | 109.5° |
| N11 | C16 | H15 | 109.0° | 109.5° |
| N11 | C12 | C13 | 112.4° | 109.5° |
| N11 | C12 | H5 | 108.7° | 109.5° |
| N11 | C12 | H6 | 108.7° | 109.5° |
| C16 | C17 | O18 | 111.3° | 109.4° |
| C17 | C16 | H14 | 109.0° | 109.4° |
| C17 | C16 | H15 | 109.0° | 109.5° |
| C16 | C17 | H16 | 106.2° | 109.4° |
| N20 | C21 | O23 | 115.6° | 120.0° |
| C21 | N20 | H19 | 116.4° | 120.0° |
| C21 | O23 | C24 | 114.2° | 117.0° |
| O18 | C17 | H16 | 107.3° | 109.5° |
| C17 | O18 | H17 | 109.5° | 114.0° |
| C24 | C31 | C27 | 113.1° | 112.5° |
| C31 | C24 | O23 | 109.4° | 109.2° |
| C31 | C24 | C51 | 107.7° | 110.8° |
| C31 | C24 | H20 | 110.5° | 109.2° |
| C24 | C31 | H27 | 109.8° | 109.8° |
| C31 | C27 | O28 | 104.4° | 102.3° |
| C31 | C27 | O26 | 117.6° | 110.7° |
| C31 | C27 | H23 | 106.8° | 112.7° |
| C27 | C31 | H27 | 110.0° | 109.9° |
| O23 | C24 | C51 | 106.9° | 109.2° |
| O23 | C24 | H20 | 111.8° | 109.2° |
| C24 | C51 | C25 | 108.4° | 108.0° |
| C51 | C24 | H20 | 110.3° | 109.2° |
| C24 | C51 | H38 | 109.7° | 109.8° |
| C24 | C51 | H39 | 109.7° | 109.7° |
| O28 | C27 | O26 | 112.1° | 106.2° |
| O28 | C27 | H23 | 107.6° | 112.3° |
| C12 | C13 | C14 | 112.6° | 109.5° |
| C12 | C13 | C15 | 110.0° | 109.5° |
| C13 | C12 | H5 | 108.7° | 109.4° |
| C13 | C12 | H6 | 108.7° | 109.5° |
| C12 | C13 | H7 | 108.4° | 109.5° |
| C27 | O26 | C25 | 115.0° | 115.9° |
| O26 | C27 | H23 | 107.8° | 112.0° |
| C14 | C13 | C15 | 109.1° | 109.5° |
| C14 | C13 | H7 | 108.4° | 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 | 108.3° | 109.4° |
| C13 | C15 | H11 | 109.5° | 109.4° |
| C13 | C15 | H12 | 109.5° | 109.5° |
| C13 | C15 | H13 | 109.4° | 109.5° |
| C51 | C25 | O26 | 112.8° | 108.4° |
| C51 | C25 | H21 | 108.6° | 109.6° |
| C51 | C25 | H22 | 108.6° | 109.6° |
| C25 | C51 | H38 | 109.7° | 109.8° |
| C25 | C51 | H39 | 109.7° | 109.8° |
| O26 | C25 | H21 | 108.6° | 109.7° |
| O26 | C25 | H22 | 108.6° | 109.8° |
| H5 | C12 | H6 | 109.5° | 109.5° |
| H8 | C14 | H9 | 109.5° | 109.5° |
| H8 | C14 | H10 | 109.4° | 109.5° |
| H9 | C14 | H10 | 109.5° | 109.5° |
| H11 | C15 | H12 | 109.4° | 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° | 109.7° |
| H24 | C29 | H25 | 109.5° | 109.9° |
| H28 | C32 | H29 | 109.5° | 109.5° |
| H35 | C40 | H36 | 109.5° | 109.4° |
| H35 | C40 | H37 | 109.5° | 109.5° |
| H36 | C40 | H37 | 109.5° | 109.4° |
| H38 | C51 | H39 | 109.5° | 109.8° |
| H42 | C53 | H43 | 109.5° | 109.5° |
| H44 | C54 | H45 | 109.5° | 109.4° |
| H44 | C54 | H46 | 109.5° | 109.4° |
| H45 | C54 | H46 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C36 | C35 | C34 | H32 | 180.0° | 180.0° |
| C35 | C36 | C37 | H33 | 180.0° | 179.9° |
| C36 | C35 | C34 | C33 | 1.4° | 0.0° |
| C35 | C36 | C37 | C38 | 0.1° | 0.0° |
| C36 | C35 | C34 | H31 | 178.6° | 180.0° |
| C35 | C36 | C37 | H34 | 179.9° | 180.0° |
| C34 | C35 | C36 | C37 | 0.6° | 0.0° |
| C35 | C34 | C33 | H31 | 180.0° | 180.0° |
| C35 | C34 | C33 | C38 | 1.6° | 0.0° |
| C35 | C34 | C33 | H30 | 178.4° | 179.7° |
| C34 | C35 | C36 | H33 | 179.3° | 179.9° |
| C36 | C37 | C38 | H34 | 180.0° | 180.0° |
| C36 | C37 | C38 | C33 | 0.3° | 0.0° |
| C36 | C37 | C38 | C32 | 179.6° | 179.7° |
| C37 | C36 | C35 | H32 | 179.4° | 180.0° |
| C54 | C53 | N52 | H42 | 120.0° | 120.0° |
| C54 | C53 | N52 | H43 | 120.0° | 120.0° |
| C54 | C53 | N52 | C30 | 154.6° | 180.0° |
| C54 | C53 | N52 | H40 | 85.2° | 56.1° |
| C54 | C53 | H42 | H43 | 120.1° | 120.0° |
| C53 | C54 | H44 | H45 | 120.0° | 120.0° |
| C53 | C54 | H44 | H46 | 120.0° | 120.0° |
| C53 | C54 | H45 | H46 | 120.0° | 120.1° |
| C34 | C33 | C38 | C37 | 1.0° | 0.0° |
| C34 | C33 | C38 | H30 | 180.0° | 179.7° |
| C34 | C33 | C38 | C32 | 178.8° | 179.7° |
| C33 | C34 | C35 | H32 | 178.6° | 180.0° |
| C37 | C38 | C33 | C32 | 179.9° | 179.7° |
| C37 | C38 | C32 | C19 | 64.2° | 90.3° |
| C37 | C38 | C32 | H28 | 55.9° | 149.7° |
| C37 | C38 | C32 | H29 | 175.5° | 29.7° |
| C37 | C38 | C33 | H30 | 179.0° | 179.7° |
| C38 | C37 | C36 | H33 | 179.9° | 179.9° |
| O39 | C2 | C7 | C3 | 178.4° | 179.8° |
| O39 | C2 | C7 | C6 | 177.0° | 179.7° |
| O39 | C2 | C3 | C4 | 176.1° | 179.7° |
| O39 | C2 | C3 | H1 | 3.9° | 0.3° |
| O39 | C2 | C7 | H4 | 3.0° | 0.3° |
| C2 | O39 | C40 | H35 | 180.0° | 180.0° |
| C2 | O39 | C40 | H36 | 60.0° | 60.0° |
| C2 | O39 | C40 | H37 | 60.0° | 59.9° |
| C40 | O39 | C2 | C7 | 164.9° | 0.2° |
| C40 | O39 | C2 | C3 | 13.5° | 180.0° |
| O39 | C40 | H35 | H36 | 120.0° | 120.0° |
| O39 | C40 | H35 | H37 | 120.0° | 120.1° |
| O39 | C40 | H36 | H37 | 119.9° | 120.0° |
| C2 | C7 | C6 | H4 | 180.0° | 180.0° |
| C2 | C7 | C6 | C5 | 3.4° | 0.0° |
| C7 | C2 | C3 | C4 | 2.3° | 0.0° |
| C7 | C2 | C3 | H1 | 177.7° | 180.0° |
| C2 | C7 | C6 | H3 | 176.7° | 180.0° |
| C6 | C7 | C2 | C3 | 1.4° | 0.0° |
| C7 | C6 | C5 | H3 | 180.0° | 180.0° |
| C7 | C6 | C5 | C4 | 7.1° | 0.0° |
| C7 | C6 | C5 | S8 | 177.8° | 180.0° |
| C53 | N52 | C30 | H40 | 120.3° | 124.0° |
| C53 | N52 | C30 | C29 | 74.5° | 86.4° |
| C53 | N52 | C30 | C31 | 174.2° | 159.4° |
| C53 | N52 | C30 | H26 | 49.3° | 36.5° |
| N52 | C53 | H42 | H43 | 120.1° | 120.0° |
| N52 | C53 | C54 | H44 | 180.0° | 60.0° |
| N52 | C53 | C54 | H45 | 60.0° | 60.0° |
| N52 | C53 | C54 | H46 | 60.0° | 180.0° |
| C33 | C38 | C32 | C19 | 115.6° | 90.0° |
| C33 | C38 | C32 | H28 | 124.2° | 30.0° |
| C33 | C38 | C32 | H29 | 4.6° | 150.0° |
| C38 | C33 | C34 | H31 | 178.4° | 180.0° |
| C33 | C38 | C37 | H34 | 179.7° | 180.0° |
| C2 | C3 | C4 | H1 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 1.6° | 0.0° |
| C2 | C3 | C4 | H2 | 178.4° | 180.0° |
| C3 | C2 | C7 | H4 | 178.6° | 180.0° |
| C38 | C32 | C19 | H28 | 120.2° | 120.0° |
| C38 | C32 | C19 | H29 | 120.2° | 120.1° |
| C38 | C32 | C19 | N20 | 57.9° | 65.0° |
| C38 | C32 | C19 | C17 | 175.8° | 175.0° |
| C38 | C32 | C19 | H18 | 62.2° | 55.0° |
| C38 | C32 | H28 | H29 | 119.4° | 120.0° |
| C32 | C38 | C33 | H30 | 1.2° | 0.0° |
| C32 | C38 | C37 | H34 | 0.4° | 0.3° |
| C6 | C5 | S8 | O9 | 26.4° | 30.1° |
| C6 | C5 | C4 | C3 | 6.2° | 0.0° |
| C6 | C5 | C4 | S8 | 170.4° | 180.0° |
| C6 | C5 | S8 | O10 | 146.4° | 163.1° |
| C6 | C5 | S8 | N11 | 95.0° | 83.4° |
| C6 | C5 | C4 | H2 | 173.8° | 180.0° |
| C5 | C6 | C7 | H4 | 176.6° | 180.0° |
| O9 | S8 | C5 | C4 | 144.0° | 149.9° |
| O9 | S8 | C5 | O10 | 120.0° | 132.9° |
| O9 | S8 | C5 | N11 | 121.4° | 113.6° |
| O9 | S8 | O10 | N11 | 119.3° | 122.9° |
| O9 | S8 | N11 | C16 | 35.9° | 29.5° |
| O9 | S8 | N11 | C12 | 169.8° | 150.5° |
| C3 | C4 | C5 | H2 | 180.0° | 180.0° |
| C3 | C4 | C5 | S8 | 176.6° | 180.0° |
| C4 | C5 | S8 | O10 | 24.0° | 16.9° |
| C4 | C5 | S8 | N11 | 94.6° | 96.6° |
| C5 | C4 | C3 | H1 | 178.5° | 180.0° |
| C4 | C5 | C6 | H3 | 172.9° | 180.0° |
| C5 | S8 | O10 | N11 | 123.0° | 114.1° |
| C5 | S8 | N11 | C16 | 84.1° | 84.1° |
| C5 | S8 | N11 | C12 | 49.8° | 95.9° |
| S8 | C5 | C4 | H2 | 3.4° | 0.0° |
| S8 | C5 | C6 | H3 | 2.3° | 0.0° |
| C32 | C19 | N20 | C17 | 120.4° | 120.0° |
| C32 | C19 | N20 | H18 | 119.5° | 120.0° |
| C32 | C19 | C17 | H18 | 122.0° | 120.0° |
| C32 | C19 | C17 | C16 | 79.3° | 65.0° |
| C32 | C19 | N20 | C21 | 111.7° | 85.0° |
| C32 | C19 | C17 | O18 | 47.6° | 55.0° |
| C32 | C19 | C17 | H16 | 164.1° | 175.0° |
| C32 | C19 | N20 | H19 | 68.3° | 95.0° |
| C19 | C32 | H28 | H29 | 119.5° | 120.0° |
| N52 | C30 | C29 | C31 | 114.3° | 118.5° |
| N52 | C30 | C29 | H26 | 124.2° | 123.0° |
| N52 | C30 | C31 | H26 | 125.5° | 122.9° |
| N52 | C30 | C29 | O28 | 115.6° | 116.9° |
| N52 | C30 | C31 | C24 | 147.5° | 97.9° |
| N52 | C30 | C31 | C27 | 91.2° | 141.3° |
| N52 | C30 | C29 | H24 | 124.8° | 2.5° |
| N52 | C30 | C29 | H25 | 4.1° | 123.7° |
| N52 | C30 | C31 | H27 | 25.4° | 24.4° |
| C30 | N52 | C53 | H42 | 34.6° | 60.0° |
| C30 | N52 | C53 | H43 | 85.4° | 60.0° |
| O10 | S8 | N11 | C16 | 155.9° | 162.4° |
| O10 | S8 | N11 | C12 | 70.1° | 17.6° |
| S8 | N11 | C16 | C12 | 133.4° | 180.0° |
| S8 | N11 | C16 | C17 | 116.3° | 95.0° |
| S8 | N11 | C12 | C13 | 142.1° | 114.2° |
| S8 | N11 | C12 | H5 | 21.6° | 125.8° |
| S8 | N11 | C12 | H6 | 97.5° | 5.8° |
| S8 | N11 | C16 | H14 | 123.4° | 145.0° |
| S8 | N11 | C16 | H15 | 4.0° | 25.0° |
| C29 | C30 | C31 | H26 | 121.6° | 118.6° |
| C30 | C29 | O28 | H24 | 119.7° | 119.4° |
| C30 | C29 | O28 | H25 | 119.7° | 119.5° |
| C29 | C30 | C31 | C24 | 99.6° | 143.6° |
| C29 | C30 | C31 | C27 | 21.7° | 22.7° |
| C30 | C29 | O28 | C27 | 25.5° | 27.5° |
| C30 | C29 | H24 | H25 | 121.0° | 121.3° |
| C29 | C30 | C31 | H27 | 138.3° | 94.1° |
| C29 | C30 | N52 | H40 | 45.7° | 37.5° |
| C31 | C30 | C29 | O28 | 1.3° | 1.7° |
| C30 | C31 | C24 | C27 | 114.6° | 114.9° |
| C30 | C31 | C24 | H27 | 122.0° | 122.3° |
| C30 | C31 | C27 | H27 | 116.3° | 116.8° |
| C30 | C31 | C24 | O23 | 49.9° | 55.6° |
| C30 | C31 | C24 | C51 | 165.8° | 64.7° |
| C30 | C31 | C27 | O28 | 37.7° | 39.4° |
| C30 | C31 | C27 | O26 | 162.6° | 73.5° |
| C30 | C31 | C24 | H20 | 73.7° | 175.0° |
| C30 | C31 | C27 | H23 | 76.2° | 160.2° |
| C31 | C30 | C29 | H24 | 121.0° | 121.0° |
| C31 | C30 | C29 | H25 | 118.4° | 117.8° |
| C31 | C30 | N52 | H40 | 65.5° | 76.7° |
| N20 | C19 | C17 | H18 | 120.7° | 120.0° |
| C19 | N20 | C21 | O22 | 8.0° | 0.0° |
| N20 | C19 | C17 | C16 | 163.4° | 175.0° |
| C19 | N20 | C21 | H19 | 180.0° | 179.9° |
| C19 | N20 | C21 | O23 | 171.6° | 180.0° |
| N20 | C19 | C17 | O18 | 69.7° | 65.0° |
| N20 | C19 | C17 | H16 | 46.8° | 55.0° |
| N20 | C19 | C32 | H28 | 178.1° | 55.0° |
| N20 | C19 | C32 | H29 | 62.3° | 175.0° |
| C19 | C17 | C16 | N11 | 62.6° | 175.0° |
| C19 | C17 | C16 | O18 | 126.9° | 120.0° |
| C19 | C17 | C16 | H16 | 116.6° | 120.0° |
| C17 | C19 | N20 | C21 | 127.9° | 155.0° |
| C19 | C17 | O18 | H16 | 115.7° | 120.0° |
| C19 | C17 | C16 | H14 | 177.1° | 65.0° |
| C19 | C17 | C16 | H15 | 57.7° | 54.9° |
| C19 | C17 | O18 | H17 | 180.0° | 60.0° |
| C17 | C19 | N20 | H19 | 52.0° | 25.0° |
| C17 | C19 | C32 | H28 | 64.0° | 65.0° |
| C17 | C19 | C32 | H29 | 55.6° | 55.0° |
| C29 | O28 | C27 | C31 | 40.1° | 41.9° |
| C29 | O28 | C27 | O26 | 168.4° | 74.2° |
| C29 | O28 | C27 | H23 | 73.1° | 163.0° |
| O28 | C29 | H24 | H25 | 121.0° | 121.1° |
| O28 | C29 | C30 | H26 | 120.2° | 120.2° |
| O22 | C21 | N20 | O23 | 179.6° | 180.0° |
| O22 | C21 | O23 | C24 | 0.0° | 0.0° |
| O22 | C21 | N20 | H19 | 171.9° | 180.0° |
| N11 | C16 | C17 | H14 | 120.3° | 120.0° |
| N11 | C16 | C17 | H15 | 120.3° | 120.1° |
| N11 | C16 | C17 | O18 | 170.5° | 65.0° |
| C16 | N11 | C12 | C13 | 84.2° | 65.8° |
| C16 | N11 | C12 | H5 | 155.4° | 54.2° |
| C16 | N11 | C12 | H6 | 36.2° | 174.2° |
| N11 | C16 | H14 | H15 | 119.1° | 120.1° |
| N11 | C16 | C17 | H16 | 54.0° | 55.0° |
| C12 | N11 | C16 | C17 | 110.3° | 85.0° |
| N11 | C12 | C13 | H5 | 120.4° | 120.0° |
| N11 | C12 | C13 | H6 | 120.4° | 120.0° |
| N11 | C12 | C13 | C14 | 57.1° | 176.6° |
| N11 | C12 | C13 | C15 | 179.0° | 63.3° |
| N11 | C12 | H5 | H6 | 118.7° | 120.0° |
| N11 | C12 | C13 | H7 | 62.7° | 56.6° |
| C12 | N11 | C16 | H14 | 10.0° | 35.0° |
| C12 | N11 | C16 | H15 | 129.4° | 155.0° |
| C16 | C17 | O18 | H16 | 115.8° | 119.9° |
| C17 | C16 | H14 | H15 | 119.1° | 119.9° |
| C16 | C17 | O18 | H17 | 51.6° | 60.1° |
| C16 | C17 | C19 | H18 | 42.7° | 55.0° |
| N20 | C21 | O23 | C24 | 179.6° | 180.0° |
| C21 | N20 | C19 | H18 | 7.8° | 35.0° |
| C21 | O23 | C24 | C31 | 137.6° | 148.7° |
| C21 | O23 | C24 | C51 | 106.1° | 90.0° |
| O23 | C21 | N20 | H19 | 8.5° | 0.0° |
| C21 | O23 | C24 | H20 | 14.8° | 29.4° |
| O18 | C17 | C16 | H14 | 50.2° | 55.0° |
| O18 | C17 | C16 | H15 | 69.2° | 175.0° |
| O18 | C17 | C19 | H18 | 169.6° | 175.0° |
| C24 | C31 | C27 | H27 | 123.3° | 122.8° |
| C31 | C24 | O23 | C51 | 116.3° | 121.3° |
| C31 | C24 | O23 | H20 | 122.8° | 119.3° |
| C31 | C24 | C51 | H20 | 120.7° | 120.3° |
| C24 | C31 | C27 | O28 | 82.8° | 159.8° |
| C24 | C31 | C27 | O26 | 42.1° | 47.0° |
| C31 | C24 | C51 | C25 | 59.6° | 56.7° |
| C24 | C31 | C27 | H23 | 163.4° | 79.3° |
| C24 | C31 | C30 | H26 | 22.0° | 25.0° |
| C31 | C24 | C51 | H38 | 60.2° | 176.4° |
| C31 | C24 | C51 | H39 | 179.4° | 62.9° |
| C27 | C31 | C24 | O23 | 64.7° | 170.6° |
| C27 | C31 | C24 | C51 | 51.1° | 50.2° |
| C31 | C27 | O28 | O26 | 128.4° | 116.1° |
| C31 | C27 | O28 | H23 | 113.2° | 121.1° |
| C31 | C27 | O26 | H23 | 120.7° | 126.7° |
| C31 | C27 | O26 | C25 | 40.4° | 54.9° |
| C27 | C31 | C24 | H20 | 171.7° | 70.1° |
| C27 | C31 | C30 | H26 | 143.3° | 95.8° |
| O23 | C24 | C51 | H20 | 121.8° | 119.4° |
| O23 | C24 | C51 | C25 | 57.9° | 177.0° |
| O23 | C24 | C31 | H27 | 171.9° | 66.6° |
| O23 | C24 | C51 | H38 | 177.7° | 63.3° |
| O23 | C24 | C51 | H39 | 61.9° | 57.4° |
| C24 | C51 | C25 | H38 | 119.8° | 119.7° |
| C24 | C51 | C25 | H39 | 119.8° | 119.6° |
| C24 | C51 | C25 | O26 | 60.2° | 61.2° |
| C24 | C51 | C25 | H21 | 179.3° | 179.1° |
| C24 | C51 | C25 | H22 | 60.3° | 58.7° |
| C51 | C24 | C31 | H27 | 72.2° | 173.0° |
| C24 | C51 | H38 | H39 | 120.5° | 120.7° |
| O28 | C27 | O26 | H23 | 118.3° | 123.0° |
| O28 | C27 | O26 | C25 | 80.5° | 165.2° |
| C27 | O28 | C29 | H24 | 145.2° | 146.9° |
| C27 | O28 | C29 | H25 | 94.2° | 92.0° |
| O28 | C27 | C31 | H27 | 154.0° | 77.4° |
| C12 | C13 | C14 | C15 | 122.4° | 120.0° |
| C12 | C13 | C14 | H7 | 119.8° | 120.0° |
| C12 | C13 | C15 | H7 | 118.3° | 120.0° |
| C13 | C12 | H5 | H6 | 118.7° | 120.0° |
| C12 | C13 | C14 | H8 | 180.0° | 60.0° |
| C12 | C13 | C14 | H9 | 60.0° | 180.0° |
| C12 | C13 | C14 | H10 | 60.0° | 60.0° |
| C12 | C13 | C15 | H11 | 180.0° | 52.3° |
| C12 | C13 | C15 | H12 | 60.0° | 67.7° |
| C12 | C13 | C15 | H13 | 60.0° | 172.3° |
| C27 | O26 | C25 | C51 | 49.6° | 62.9° |
| C27 | O26 | C25 | H21 | 170.0° | 177.5° |
| C27 | O26 | C25 | H22 | 71.0° | 56.9° |
| O26 | C27 | C31 | H27 | 81.1° | 169.8° |
| C14 | C13 | C15 | H7 | 117.8° | 120.0° |
| C14 | C13 | C12 | H5 | 63.3° | 56.6° |
| C14 | C13 | C12 | H6 | 177.5° | 63.3° |
| C13 | C14 | H8 | H9 | 120.0° | 120.0° |
| C13 | C14 | H8 | H10 | 120.0° | 120.0° |
| C13 | C14 | H9 | H10 | 120.0° | 120.0° |
| C14 | C13 | C15 | H11 | 56.0° | 67.7° |
| C14 | C13 | C15 | H12 | 64.0° | 172.3° |
| C14 | C13 | C15 | H13 | 176.0° | 52.3° |
| C15 | C13 | C12 | H5 | 58.6° | 176.7° |
| C15 | C13 | C12 | H6 | 60.5° | 56.7° |
| C15 | C13 | C14 | H8 | 57.6° | 60.0° |
| C15 | C13 | C14 | H9 | 177.6° | 60.0° |
| C15 | C13 | C14 | H10 | 62.4° | 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° |
| C51 | C25 | O26 | H21 | 120.5° | 119.6° |
| C51 | C25 | O26 | H22 | 120.5° | 119.7° |
| C25 | C51 | C24 | H20 | 179.7° | 63.6° |
| C51 | C25 | H21 | H22 | 118.4° | 120.4° |
| C25 | C51 | H38 | H39 | 120.5° | 120.7° |
| O26 | C25 | H21 | H22 | 118.5° | 120.7° |
| C25 | O26 | C27 | H23 | 161.1° | 71.8° |
| O26 | C25 | C51 | H38 | 59.6° | 179.1° |
| O26 | C25 | C51 | H39 | 179.9° | 58.4° |
| H1 | C3 | C4 | H2 | 1.5° | 0.0° |
| H3 | C6 | C7 | H4 | 3.4° | 0.0° |
| H5 | C12 | C13 | H7 | 176.8° | 63.4° |
| H6 | C12 | C13 | H7 | 57.7° | 176.6° |
| H7 | C13 | C14 | H8 | 60.2° | 180.0° |
| H7 | C13 | C14 | H9 | 59.8° | 60.0° |
| H7 | C13 | C14 | H10 | 179.8° | 60.0° |
| H7 | C13 | C15 | H11 | 61.8° | 172.3° |
| H7 | C13 | C15 | H12 | 178.3° | 52.3° |
| H7 | C13 | C15 | H13 | 58.3° | 67.8° |
| H8 | C14 | H9 | H10 | 120.0° | 120.0° |
| H11 | C15 | H12 | H13 | 120.0° | 120.0° |
| H14 | C16 | C17 | H16 | 66.3° | 175.0° |
| H15 | C16 | C17 | H16 | 174.3° | 65.1° |
| H16 | C17 | O18 | H17 | 64.3° | 180.0° |
| H16 | C17 | C19 | H18 | 73.9° | 65.0° |
| H18 | C19 | N20 | H19 | 172.2° | 145.1° |
| H18 | C19 | C32 | H28 | 58.0° | 175.0° |
| H18 | C19 | C32 | H29 | 177.6° | 65.0° |
| H20 | C24 | C31 | H27 | 48.3° | 52.7° |
| H20 | C24 | C51 | H38 | 60.5° | 56.1° |
| H20 | C24 | C51 | H39 | 59.9° | 176.7° |
| H21 | C25 | C51 | H38 | 60.9° | 59.5° |
| H21 | C25 | C51 | H39 | 59.4° | 61.3° |
| H22 | C25 | C51 | H38 | 179.9° | 61.0° |
| H22 | C25 | C51 | H39 | 59.6° | 178.3° |
| H23 | C27 | C31 | H27 | 40.1° | 43.5° |
| H24 | C29 | C30 | H26 | 0.5° | 120.5° |
| H25 | C29 | C30 | H26 | 120.1° | 0.8° |
| H26 | C30 | C31 | H27 | 100.1° | 147.3° |
| H26 | C30 | N52 | H40 | 169.5° | 160.5° |
| H30 | C33 | C34 | H31 | 1.6° | 0.3° |
| H31 | C34 | C35 | H32 | 1.4° | 0.0° |
| H32 | C35 | C36 | H33 | 0.7° | 0.1° |
| H33 | C36 | C37 | H34 | 0.1° | 0.1° |
| H35 | C40 | H36 | H37 | 120.0° | 120.0° |
| H40 | N52 | C53 | H42 | 154.9° | 63.9° |
| H40 | N52 | C53 | H43 | 34.8° | 176.0° |
| H42 | C53 | C54 | H44 | 60.0° | 180.0° |
| H42 | C53 | C54 | H45 | 60.0° | 60.1° |
| H42 | C53 | C54 | H46 | 180.0° | 60.0° |
| H43 | C53 | C54 | H44 | 60.1° | 60.0° |
| H43 | C53 | C54 | H45 | 180.0° | 179.9° |
| H43 | C53 | C54 | H46 | 60.0° | 60.0° |
| H44 | C54 | H45 | H46 | 120.0° | 119.9° |
