J0S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C36 | C35 | doub | 1.38Å | 1.40Å | Aromatic |
| C36 | C37 | sing | 1.38Å | 1.40Å | Aromatic |
| C35 | C34 | sing | 1.38Å | 1.39Å | Aromatic |
| C37 | C38 | doub | 1.38Å | 1.41Å | Aromatic |
| C34 | C33 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| O39 | C2 | sing | 1.36Å | 1.36Å | |
| O39 | C40 | sing | 1.43Å | 1.42Å | |
| C2 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C38 | C33 | sing | 1.38Å | 1.40Å | Aromatic |
| C38 | C32 | sing | 1.51Å | 1.55Å | |
| O9 | S8 | doub | 1.42Å | 1.48Å | |
| C7 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | S8 | sing | 1.76Å | 1.75Å | |
| C32 | C19 | sing | 1.53Å | 1.54Å | |
| S8 | O10 | doub | 1.42Å | 1.48Å | |
| S8 | N11 | sing | 1.66Å | 1.64Å | |
| C19 | N20 | sing | 1.46Å | 1.49Å | |
| C19 | C17 | sing | 1.53Å | 1.53Å | |
| N29 | C28 | sing | 1.34Å | 1.33Å | |
| N29 | C30 | sing | 1.49Å | 1.45Å | |
| C16 | N11 | sing | 1.47Å | 1.44Å | |
| C16 | C17 | sing | 1.53Å | 1.54Å | |
| N11 | C12 | sing | 1.47Å | 1.46Å | |
| O41 | C28 | doub | 1.22Å | 1.26Å | |
| N20 | C21 | sing | 1.35Å | 1.32Å | |
| C17 | O18 | sing | 1.43Å | 1.44Å | |
| C28 | O27 | sing | 1.34Å | 1.34Å | |
| C30 | C31 | sing | 1.54Å | 1.51Å | |
| C30 | C26 | sing | 1.55Å | 1.52Å | |
| O22 | C21 | doub | 1.22Å | 1.23Å | |
| C31 | C24 | sing | 1.55Å | 1.51Å | |
| C21 | O23 | sing | 1.35Å | 1.37Å | |
| C12 | C13 | sing | 1.53Å | 1.54Å | |
| O23 | C24 | sing | 1.45Å | 1.43Å | |
| O27 | C26 | sing | 1.46Å | 1.42Å | |
| C24 | C25 | sing | 1.55Å | 1.52Å | |
| C26 | C25 | sing | 1.54Å | 1.53Å | |
| C14 | C13 | sing | 1.53Å | 1.52Å | |
| C13 | C15 | sing | 1.53Å | 1.54Å | |
| C40 | H1 | sing | 1.09Å | 1.10Å | |
| C40 | H2 | sing | 1.09Å | 1.10Å | |
| C40 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| O18 | H20 | sing | 0.97Å | 0.95Å | |
| C19 | H21 | sing | 1.09Å | 1.10Å | |
| N20 | H22 | sing | 0.97Å | 1.00Å | |
| C24 | H23 | sing | 1.09Å | 1.10Å | |
| C25 | H24 | sing | 1.09Å | 1.10Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C26 | H26 | sing | 1.09Å | 1.10Å | |
| N29 | H27 | sing | 0.97Å | 1.00Å | |
| C30 | H28 | sing | 1.09Å | 1.10Å | |
| C31 | H29 | sing | 1.09Å | 1.10Å | |
| C31 | H30 | sing | 1.09Å | 1.10Å | |
| C32 | H31 | sing | 1.09Å | 1.10Å | |
| C32 | H32 | sing | 1.09Å | 1.10Å | |
| C33 | H33 | sing | 1.08Å | 1.08Å | |
| C34 | H34 | sing | 1.08Å | 1.08Å | |
| C35 | H35 | sing | 1.08Å | 1.08Å | |
| C36 | H36 | sing | 1.08Å | 1.08Å | |
| C37 | H37 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C35 | C36 | C37 | 119.1° | 120.0° |
| C36 | C35 | C34 | 120.6° | 120.0° |
| C36 | C35 | H35 | 119.7° | 120.0° |
| C35 | C36 | H36 | 120.5° | 120.0° |
| C36 | C37 | C38 | 121.0° | 120.0° |
| C37 | C36 | H36 | 120.4° | 120.0° |
| C36 | C37 | H37 | 119.5° | 120.0° |
| C35 | C34 | C33 | 120.2° | 120.0° |
| C35 | C34 | H34 | 119.9° | 120.0° |
| C34 | C35 | H35 | 119.7° | 120.0° |
| C37 | C38 | C33 | 118.5° | 120.0° |
| C37 | C38 | C32 | 119.7° | 120.0° |
| C38 | C37 | H37 | 119.5° | 120.0° |
| C34 | C33 | C38 | 120.6° | 120.0° |
| C34 | C33 | H33 | 119.7° | 120.0° |
| C33 | C34 | H34 | 119.9° | 120.0° |
| C2 | C3 | C4 | 120.7° | 119.9° |
| C3 | C2 | O39 | 115.4° | 120.0° |
| C3 | C2 | C7 | 119.3° | 119.9° |
| C2 | C3 | H4 | 119.7° | 120.1° |
| C3 | C4 | C5 | 120.5° | 120.0° |
| C4 | C3 | H4 | 119.7° | 120.0° |
| C3 | C4 | H5 | 119.7° | 120.0° |
| C2 | O39 | C40 | 113.4° | 117.0° |
| O39 | C2 | C7 | 125.1° | 120.1° |
| O39 | C40 | H1 | 109.5° | 109.5° |
| O39 | C40 | H2 | 109.5° | 109.5° |
| O39 | C40 | H3 | 109.5° | 109.4° |
| C2 | C7 | C6 | 118.9° | 120.0° |
| C2 | C7 | H7 | 120.6° | 120.0° |
| C4 | C5 | C6 | 118.4° | 120.1° |
| C4 | C5 | S8 | 119.4° | 119.9° |
| C5 | C4 | H5 | 119.8° | 120.0° |
| C33 | C38 | C32 | 121.8° | 120.0° |
| C38 | C33 | H33 | 119.7° | 120.0° |
| C38 | C32 | C19 | 110.0° | 109.5° |
| C38 | C32 | H31 | 109.3° | 109.4° |
| C38 | C32 | H32 | 109.3° | 109.5° |
| O9 | S8 | C5 | 109.3° | 106.4° |
| O9 | S8 | O10 | 117.8° | 123.1° |
| O9 | S8 | N11 | 107.7° | 106.4° |
| C7 | C6 | C5 | 122.1° | 120.0° |
| C7 | C6 | H6 | 118.9° | 120.0° |
| C6 | C7 | H7 | 120.5° | 120.0° |
| C6 | C5 | S8 | 122.2° | 119.9° |
| C5 | C6 | H6 | 118.9° | 120.0° |
| C5 | S8 | O10 | 107.3° | 106.4° |
| C5 | S8 | N11 | 107.6° | 107.2° |
| C32 | C19 | N20 | 109.3° | 109.5° |
| C32 | C19 | C17 | 113.4° | 109.4° |
| C32 | C19 | H21 | 108.4° | 109.5° |
| C19 | C32 | H31 | 109.3° | 109.5° |
| C19 | C32 | H32 | 109.3° | 109.5° |
| O10 | S8 | N11 | 106.7° | 106.4° |
| S8 | N11 | C16 | 118.0° | 120.0° |
| S8 | N11 | C12 | 115.7° | 120.0° |
| N20 | C19 | C17 | 108.2° | 109.5° |
| C19 | N20 | C21 | 124.2° | 120.0° |
| N20 | C19 | H21 | 109.0° | 109.5° |
| C19 | N20 | H22 | 117.9° | 120.0° |
| C19 | C17 | C16 | 112.8° | 109.5° |
| C19 | C17 | O18 | 110.5° | 109.5° |
| C19 | C17 | H19 | 108.3° | 109.4° |
| C17 | C19 | H21 | 108.5° | 109.5° |
| C28 | N29 | C30 | 113.8° | 109.2° |
| N29 | C28 | O41 | 130.9° | 123.1° |
| N29 | C28 | O27 | 108.0° | 113.9° |
| C28 | N29 | H27 | 123.1° | 125.5° |
| N29 | C30 | C31 | 114.3° | 109.5° |
| N29 | C30 | C26 | 101.0° | 102.6° |
| C30 | N29 | H27 | 123.1° | 125.3° |
| N29 | C30 | H28 | 112.1° | 112.0° |
| N11 | C16 | C17 | 110.8° | 109.5° |
| C16 | N11 | C12 | 119.0° | 120.0° |
| N11 | C16 | H17 | 109.1° | 109.5° |
| N11 | C16 | H18 | 109.1° | 109.5° |
| C16 | C17 | O18 | 107.5° | 109.5° |
| C17 | C16 | H17 | 109.2° | 109.5° |
| C17 | C16 | H18 | 109.2° | 109.5° |
| C16 | C17 | H19 | 108.2° | 109.4° |
| N11 | C12 | C13 | 114.8° | 109.5° |
| N11 | C12 | H8 | 108.1° | 109.5° |
| N11 | C12 | H9 | 108.1° | 109.4° |
| O41 | C28 | O27 | 121.0° | 123.0° |
| N20 | C21 | O22 | 125.5° | 120.0° |
| N20 | C21 | O23 | 114.5° | 120.0° |
| C21 | N20 | H22 | 117.9° | 120.0° |
| O18 | C17 | H19 | 109.5° | 109.5° |
| C17 | O18 | H20 | 109.5° | 114.0° |
| C28 | O27 | C26 | 112.3° | 109.6° |
| C31 | C30 | C26 | 106.5° | 106.4° |
| C30 | C31 | C24 | 105.3° | 104.3° |
| C31 | C30 | H28 | 111.2° | 111.7° |
| C30 | C31 | H29 | 110.5° | 110.5° |
| C30 | C31 | H30 | 110.5° | 110.5° |
| C30 | C26 | O27 | 104.7° | 104.7° |
| C30 | C26 | C25 | 106.4° | 106.4° |
| C30 | C26 | H26 | 111.9° | 112.1° |
| C26 | C30 | H28 | 111.1° | 114.1° |
| O22 | C21 | O23 | 120.0° | 120.0° |
| C31 | C24 | O23 | 109.1° | 110.8° |
| C31 | C24 | C25 | 103.7° | 102.8° |
| C31 | C24 | H23 | 112.3° | 110.9° |
| C24 | C31 | H29 | 110.5° | 109.4° |
| C24 | C31 | H30 | 110.5° | 111.5° |
| C21 | O23 | C24 | 113.5° | 117.0° |
| C12 | C13 | C14 | 112.0° | 109.5° |
| C12 | C13 | C15 | 108.8° | 109.5° |
| C13 | C12 | H8 | 108.1° | 109.5° |
| C13 | C12 | H9 | 108.1° | 109.5° |
| C12 | C13 | H10 | 108.0° | 109.5° |
| O23 | C24 | C25 | 105.7° | 110.7° |
| O23 | C24 | H23 | 113.5° | 110.7° |
| O27 | C26 | C25 | 108.2° | 109.3° |
| O27 | C26 | H26 | 113.4° | 111.9° |
| C24 | C25 | C26 | 105.4° | 104.3° |
| C25 | C24 | H23 | 112.0° | 110.7° |
| C24 | C25 | H24 | 110.5° | 110.5° |
| C24 | C25 | H25 | 110.5° | 110.4° |
| C26 | C25 | H24 | 110.5° | 110.5° |
| C26 | C25 | H25 | 110.5° | 110.6° |
| C25 | C26 | H26 | 111.7° | 112.0° |
| C14 | C13 | C15 | 111.6° | 109.5° |
| C14 | C13 | H10 | 108.3° | 109.5° |
| C13 | C14 | H11 | 109.5° | 109.4° |
| C13 | C14 | H12 | 109.5° | 109.4° |
| C13 | C14 | H13 | 109.4° | 109.5° |
| C15 | C13 | H10 | 108.1° | 109.5° |
| C13 | C15 | H14 | 109.5° | 109.4° |
| C13 | C15 | H15 | 109.5° | 109.4° |
| C13 | C15 | H16 | 109.5° | 109.5° |
| H1 | C40 | H2 | 109.4° | 109.5° |
| H1 | C40 | H3 | 109.5° | 109.5° |
| H2 | C40 | H3 | 109.5° | 109.5° |
| H8 | C12 | H9 | 109.5° | 109.5° |
| H11 | C14 | H12 | 109.5° | 109.5° |
| H11 | C14 | H13 | 109.5° | 109.5° |
| H12 | C14 | H13 | 109.5° | 109.5° |
| H14 | C15 | H15 | 109.5° | 109.5° |
| H14 | C15 | H16 | 109.4° | 109.5° |
| H15 | C15 | H16 | 109.5° | 109.5° |
| H17 | C16 | H18 | 109.5° | 109.4° |
| H24 | C25 | H25 | 109.5° | 110.4° |
| H29 | C31 | H30 | 109.5° | 110.5° |
| H31 | C32 | H32 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C35 | C36 | C37 | H36 | 180.0° | 179.9° |
| C36 | C35 | C34 | H35 | 180.0° | 180.0° |
| C35 | C36 | C37 | C38 | 1.4° | 0.3° |
| C36 | C35 | C34 | C33 | 1.0° | 0.0° |
| C36 | C35 | C34 | H34 | 179.1° | 180.0° |
| C35 | C36 | C37 | H37 | 178.6° | 180.0° |
| C37 | C36 | C35 | C34 | 1.1° | 0.0° |
| C36 | C37 | C38 | H37 | 180.0° | 179.8° |
| C36 | C37 | C38 | C33 | 0.4° | 0.5° |
| C36 | C37 | C38 | C32 | 178.7° | 180.0° |
| C37 | C36 | C35 | H35 | 178.9° | 180.0° |
| C35 | C34 | C33 | H34 | 180.0° | 180.0° |
| C35 | C34 | C33 | C38 | 2.7° | 0.3° |
| C35 | C34 | C33 | H33 | 177.3° | 180.0° |
| C34 | C35 | C36 | H36 | 178.9° | 179.9° |
| C37 | C38 | C33 | C34 | 2.4° | 0.5° |
| C37 | C38 | C33 | C32 | 179.0° | 179.5° |
| C37 | C38 | C32 | C19 | 81.2° | 90.0° |
| C37 | C38 | C32 | H31 | 38.8° | 30.1° |
| C37 | C38 | C32 | H32 | 158.7° | 150.0° |
| C37 | C38 | C33 | H33 | 177.6° | 179.8° |
| C38 | C37 | C36 | H36 | 178.6° | 179.8° |
| C34 | C33 | C38 | H33 | 180.0° | 179.8° |
| C34 | C33 | C38 | C32 | 176.6° | 180.0° |
| C33 | C34 | C35 | H35 | 179.0° | 180.0° |
| C2 | C3 | C4 | H4 | 180.0° | 180.0° |
| C3 | C2 | O39 | C7 | 175.1° | 179.8° |
| C3 | C2 | O39 | C40 | 174.2° | 0.3° |
| C2 | C3 | C4 | C5 | 0.2° | 0.1° |
| C3 | C2 | C7 | C6 | 3.6° | 0.5° |
| C2 | C3 | C4 | H5 | 179.8° | 180.0° |
| C3 | C2 | C7 | H7 | 176.4° | 179.8° |
| C4 | C3 | C2 | O39 | 173.1° | 180.0° |
| C4 | C3 | C2 | C7 | 2.3° | 0.2° |
| C3 | C4 | C5 | H5 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.5° | 0.0° |
| C3 | C4 | C5 | S8 | 176.3° | 180.0° |
| O39 | C2 | C7 | C6 | 171.4° | 179.7° |
| C2 | O39 | C40 | H1 | 180.0° | 180.0° |
| C2 | O39 | C40 | H2 | 60.0° | 60.0° |
| C2 | O39 | C40 | H3 | 60.0° | 60.0° |
| O39 | C2 | C3 | H4 | 6.9° | 0.0° |
| O39 | C2 | C7 | H7 | 8.7° | 0.0° |
| C40 | O39 | C2 | C7 | 0.9° | 180.0° |
| O39 | C40 | H1 | H2 | 120.0° | 120.0° |
| O39 | C40 | H1 | H3 | 120.0° | 120.0° |
| O39 | C40 | H2 | H3 | 120.0° | 120.0° |
| C2 | C7 | C6 | H7 | 180.0° | 179.7° |
| C2 | C7 | C6 | C5 | 2.9° | 0.6° |
| C7 | C2 | C3 | H4 | 177.7° | 179.8° |
| C2 | C7 | C6 | H6 | 177.1° | 179.7° |
| C4 | C5 | S8 | O9 | 36.2° | 156.5° |
| C4 | C5 | C6 | C7 | 0.9° | 0.3° |
| C4 | C5 | C6 | S8 | 176.7° | 180.0° |
| C4 | C5 | S8 | O10 | 165.1° | 23.6° |
| C4 | C5 | S8 | N11 | 80.4° | 90.0° |
| C5 | C4 | C3 | H4 | 179.8° | 179.9° |
| C4 | C5 | C6 | H6 | 179.2° | 180.0° |
| C33 | C38 | C32 | C19 | 97.7° | 90.5° |
| C33 | C38 | C32 | H31 | 142.2° | 149.5° |
| C33 | C38 | C32 | H32 | 22.4° | 29.6° |
| C38 | C33 | C34 | H34 | 177.3° | 179.8° |
| C33 | C38 | C37 | H37 | 179.7° | 179.7° |
| C38 | C32 | C19 | H31 | 120.1° | 120.0° |
| C38 | C32 | C19 | H32 | 120.1° | 120.0° |
| C38 | C32 | C19 | N20 | 60.8° | 65.0° |
| C38 | C32 | C19 | C17 | 178.4° | 175.0° |
| C38 | C32 | C19 | H21 | 57.8° | 55.0° |
| C38 | C32 | H31 | H32 | 119.7° | 119.9° |
| C32 | C38 | C33 | H33 | 3.4° | 0.2° |
| C32 | C38 | C37 | H37 | 1.3° | 0.2° |
| O9 | S8 | C5 | C6 | 147.0° | 23.5° |
| O9 | S8 | C5 | O10 | 128.8° | 132.9° |
| O9 | S8 | C5 | N11 | 116.6° | 113.5° |
| O9 | S8 | O10 | N11 | 121.1° | 122.9° |
| O9 | S8 | N11 | C16 | 26.1° | 156.5° |
| O9 | S8 | N11 | C12 | 175.9° | 23.5° |
| C7 | C6 | C5 | H6 | 180.0° | 179.7° |
| C7 | C6 | C5 | S8 | 177.6° | 179.7° |
| C6 | C5 | S8 | O10 | 18.2° | 156.4° |
| C6 | C5 | S8 | N11 | 96.3° | 90.0° |
| C6 | C5 | C4 | H5 | 179.5° | 180.0° |
| C5 | C6 | C7 | H7 | 177.0° | 179.7° |
| C5 | S8 | O10 | N11 | 115.1° | 114.1° |
| C5 | S8 | N11 | C16 | 91.6° | 90.0° |
| C5 | S8 | N11 | C12 | 58.2° | 90.0° |
| S8 | C5 | C4 | H5 | 3.6° | 0.0° |
| S8 | C5 | C6 | H6 | 2.4° | 0.0° |
| C32 | C19 | N20 | C17 | 123.9° | 120.0° |
| C32 | C19 | N20 | H21 | 118.2° | 120.0° |
| C32 | C19 | C17 | H21 | 120.5° | 120.0° |
| C32 | C19 | C17 | C16 | 69.8° | 65.0° |
| C32 | C19 | N20 | C21 | 136.1° | 85.0° |
| C32 | C19 | C17 | O18 | 50.5° | 55.0° |
| C32 | C19 | C17 | H19 | 170.5° | 175.0° |
| C32 | C19 | N20 | H22 | 43.8° | 95.0° |
| C19 | C32 | H31 | H32 | 119.8° | 120.0° |
| O10 | S8 | N11 | C16 | 153.5° | 23.6° |
| O10 | S8 | N11 | C12 | 56.7° | 156.4° |
| S8 | N11 | C16 | C12 | 148.8° | 180.0° |
| S8 | N11 | C16 | C17 | 114.3° | 94.1° |
| S8 | N11 | C12 | C13 | 135.2° | 93.4° |
| S8 | N11 | C12 | H8 | 14.4° | 146.6° |
| S8 | N11 | C12 | H9 | 104.1° | 26.6° |
| S8 | N11 | C16 | H17 | 125.4° | 145.9° |
| S8 | N11 | C16 | H18 | 5.9° | 26.0° |
| N20 | C19 | C17 | H21 | 118.1° | 120.0° |
| N20 | C19 | C17 | C16 | 168.8° | 175.0° |
| C19 | N20 | C21 | H22 | 180.0° | 180.0° |
| N20 | C19 | C17 | O18 | 70.9° | 65.0° |
| C19 | N20 | C21 | O22 | 0.9° | 0.0° |
| C19 | N20 | C21 | O23 | 179.5° | 180.0° |
| N20 | C19 | C17 | H19 | 49.1° | 55.0° |
| N20 | C19 | C32 | H31 | 179.1° | 55.0° |
| N20 | C19 | C32 | H32 | 59.2° | 175.0° |
| C19 | C17 | C16 | N11 | 74.5° | 175.0° |
| C19 | C17 | C16 | O18 | 122.0° | 120.0° |
| C19 | C17 | C16 | H19 | 119.8° | 119.9° |
| C17 | C19 | N20 | C21 | 99.9° | 155.0° |
| C19 | C17 | O18 | H19 | 119.2° | 120.0° |
| C19 | C17 | C16 | H17 | 165.3° | 65.0° |
| C19 | C17 | C16 | H18 | 45.7° | 54.9° |
| C19 | C17 | O18 | H20 | 180.0° | 60.1° |
| C17 | C19 | N20 | H22 | 80.1° | 25.0° |
| C17 | C19 | C32 | H31 | 58.3° | 65.0° |
| C17 | C19 | C32 | H32 | 61.6° | 55.0° |
| C28 | N29 | C30 | H27 | 180.0° | 179.5° |
| N29 | C28 | O41 | O27 | 177.6° | 180.0° |
| C28 | N29 | C30 | C31 | 111.7° | 113.4° |
| C28 | N29 | C30 | C26 | 2.2° | 0.7° |
| N29 | C28 | O27 | C26 | 2.8° | 0.0° |
| C28 | N29 | C30 | H28 | 120.6° | 122.1° |
| C30 | N29 | C28 | O41 | 179.0° | 179.5° |
| C30 | N29 | C28 | O27 | 3.2° | 0.4° |
| N29 | C30 | C31 | C26 | 110.7° | 110.2° |
| N29 | C30 | C31 | H28 | 128.2° | 124.7° |
| N29 | C30 | C26 | H28 | 119.1° | 121.4° |
| N29 | C30 | C31 | C24 | 85.5° | 133.9° |
| N29 | C30 | C26 | O27 | 0.5° | 0.7° |
| N29 | C30 | C26 | C25 | 115.0° | 115.0° |
| N29 | C30 | C26 | H26 | 122.8° | 122.3° |
| N29 | C30 | C31 | H29 | 155.2° | 16.4° |
| N29 | C30 | C31 | H30 | 33.8° | 106.2° |
| N11 | C16 | C17 | H17 | 120.2° | 120.0° |
| N11 | C16 | C17 | H18 | 120.2° | 120.0° |
| N11 | C16 | C17 | O18 | 163.5° | 65.0° |
| C16 | N11 | C12 | C13 | 75.3° | 86.6° |
| C16 | N11 | C12 | H8 | 163.9° | 33.4° |
| C16 | N11 | C12 | H9 | 45.4° | 153.4° |
| N11 | C16 | H17 | H18 | 119.4° | 120.0° |
| N11 | C16 | C17 | H19 | 45.3° | 55.0° |
| C17 | C16 | N11 | C12 | 96.9° | 85.9° |
| C16 | C17 | O18 | H19 | 117.4° | 120.0° |
| C17 | C16 | H17 | H18 | 119.4° | 120.0° |
| C16 | C17 | O18 | H20 | 56.6° | 60.0° |
| C16 | C17 | C19 | H21 | 50.7° | 54.9° |
| N11 | C12 | C13 | H8 | 120.8° | 120.0° |
| N11 | C12 | C13 | H9 | 120.8° | 119.9° |
| N11 | C12 | C13 | C14 | 64.8° | 65.4° |
| N11 | C12 | C13 | C15 | 171.4° | 174.7° |
| N11 | C12 | H8 | H9 | 117.6° | 120.0° |
| N11 | C12 | C13 | H10 | 54.4° | 54.7° |
| C12 | N11 | C16 | H17 | 23.4° | 34.1° |
| C12 | N11 | C16 | H18 | 142.9° | 154.0° |
| O41 | C28 | O27 | C26 | 179.1° | 180.0° |
| O41 | C28 | N29 | H27 | 1.0° | 0.0° |
| N20 | C21 | O22 | O23 | 179.6° | 180.0° |
| N20 | C21 | O23 | C24 | 174.6° | 180.0° |
| C21 | N20 | C19 | H21 | 17.9° | 35.0° |
| O18 | C17 | C16 | H17 | 43.3° | 55.0° |
| O18 | C17 | C16 | H18 | 76.3° | 175.0° |
| O18 | C17 | C19 | H21 | 171.0° | 175.0° |
| C28 | O27 | C26 | C30 | 1.3° | 0.5° |
| C28 | O27 | C26 | C25 | 111.9° | 113.2° |
| C28 | O27 | C26 | H26 | 123.6° | 122.2° |
| O27 | C28 | N29 | H27 | 176.8° | 180.0° |
| C31 | C30 | C26 | H28 | 121.2° | 123.7° |
| C30 | C31 | C24 | H29 | 119.4° | 118.2° |
| C30 | C31 | C24 | H30 | 119.4° | 119.2° |
| C30 | C31 | C24 | O23 | 76.6° | 156.4° |
| C31 | C30 | C26 | O27 | 119.2° | 115.7° |
| C30 | C31 | C24 | C25 | 35.7° | 38.1° |
| C31 | C30 | C26 | C25 | 4.7° | 0.0° |
| C30 | C31 | C24 | H23 | 156.7° | 80.2° |
| C31 | C30 | C26 | H26 | 117.6° | 122.7° |
| C31 | C30 | N29 | H27 | 68.3° | 67.0° |
| C30 | C31 | H29 | H30 | 121.9° | 122.6° |
| C26 | C30 | C31 | C24 | 25.2° | 23.7° |
| C30 | C26 | O27 | C25 | 113.2° | 113.7° |
| C30 | C26 | O27 | H26 | 122.2° | 121.7° |
| C30 | C26 | C25 | C24 | 17.2° | 23.7° |
| C30 | C26 | C25 | H26 | 122.4° | 122.8° |
| C30 | C26 | C25 | H24 | 102.2° | 142.4° |
| C30 | C26 | C25 | H25 | 136.6° | 95.1° |
| C26 | C30 | N29 | H27 | 177.8° | 179.8° |
| C26 | C30 | C31 | H29 | 94.2° | 93.8° |
| C26 | C30 | C31 | H30 | 144.5° | 143.6° |
| O22 | C21 | O23 | C24 | 5.0° | 0.1° |
| O22 | C21 | N20 | H22 | 179.0° | 180.0° |
| C31 | C24 | O23 | C21 | 79.0° | 155.2° |
| C31 | C24 | O23 | C25 | 111.0° | 113.4° |
| C31 | C24 | O23 | H23 | 125.9° | 123.5° |
| C31 | C24 | C25 | H23 | 121.3° | 118.5° |
| C31 | C24 | C25 | C26 | 32.6° | 38.1° |
| C31 | C24 | C25 | H24 | 86.8° | 156.8° |
| C31 | C24 | C25 | H25 | 151.9° | 80.7° |
| C24 | C31 | C30 | H28 | 146.3° | 101.4° |
| C24 | C31 | H29 | H30 | 121.9° | 123.1° |
| C21 | O23 | C24 | C25 | 170.0° | 91.5° |
| O23 | C21 | N20 | H22 | 0.6° | 0.0° |
| C21 | O23 | C24 | H23 | 46.9° | 31.7° |
| C12 | C13 | C14 | C15 | 122.2° | 120.0° |
| C12 | C13 | C14 | H10 | 119.0° | 120.0° |
| C12 | C13 | C15 | H10 | 117.0° | 120.0° |
| C13 | C12 | H8 | H9 | 117.6° | 120.0° |
| C12 | C13 | C14 | H11 | 180.0° | 172.5° |
| C12 | C13 | C14 | H12 | 60.0° | 67.5° |
| C12 | C13 | C14 | H13 | 60.0° | 52.5° |
| C12 | C13 | C15 | H14 | 180.0° | 60.0° |
| C12 | C13 | C15 | H15 | 60.0° | 180.0° |
| C12 | C13 | C15 | H16 | 60.0° | 60.0° |
| O23 | C24 | C25 | H23 | 124.0° | 123.1° |
| O23 | C24 | C25 | C26 | 82.1° | 156.5° |
| O23 | C24 | C25 | H24 | 158.5° | 84.8° |
| O23 | C24 | C25 | H25 | 37.2° | 37.7° |
| O23 | C24 | C31 | H29 | 164.0° | 38.2° |
| O23 | C24 | C31 | H30 | 42.7° | 84.3° |
| O27 | C26 | C25 | C24 | 94.8° | 136.2° |
| O27 | C26 | C25 | H26 | 125.6° | 124.6° |
| O27 | C26 | C25 | H24 | 145.8° | 105.0° |
| O27 | C26 | C25 | H25 | 24.5° | 17.5° |
| O27 | C26 | C30 | H28 | 119.6° | 120.7° |
| C24 | C25 | C26 | H24 | 119.4° | 118.7° |
| C24 | C25 | C26 | H25 | 119.4° | 118.7° |
| C24 | C25 | H24 | H25 | 121.9° | 122.5° |
| C24 | C25 | C26 | H26 | 139.6° | 99.1° |
| C25 | C24 | C31 | H29 | 83.7° | 80.1° |
| C25 | C24 | C31 | H30 | 155.0° | 157.4° |
| C26 | C25 | C24 | H23 | 153.8° | 80.4° |
| C26 | C25 | H24 | H25 | 121.9° | 122.6° |
| C25 | C26 | C30 | H28 | 125.9° | 123.6° |
| C14 | C13 | C15 | H10 | 118.9° | 120.0° |
| C14 | C13 | C12 | H8 | 56.0° | 54.7° |
| C14 | C13 | C12 | H9 | 174.4° | 174.7° |
| C13 | C14 | H11 | H12 | 120.0° | 119.9° |
| C13 | C14 | H11 | H13 | 120.0° | 120.0° |
| C13 | C14 | H12 | H13 | 120.0° | 120.0° |
| C14 | C13 | C15 | H14 | 56.0° | 180.0° |
| C14 | C13 | C15 | H15 | 64.0° | 60.1° |
| C14 | C13 | C15 | H16 | 176.0° | 60.0° |
| C15 | C13 | C12 | H8 | 67.8° | 65.3° |
| C15 | C13 | C12 | H9 | 50.7° | 54.7° |
| C15 | C13 | C14 | H11 | 57.8° | 52.5° |
| C15 | C13 | C14 | H12 | 177.8° | 172.5° |
| C15 | C13 | C14 | H13 | 62.2° | 67.5° |
| C13 | C15 | H14 | H15 | 120.0° | 119.9° |
| C13 | C15 | H14 | H16 | 120.0° | 120.0° |
| C13 | C15 | H15 | H16 | 120.0° | 120.0° |
| H1 | C40 | H2 | H3 | 120.0° | 120.0° |
| H4 | C3 | C4 | H5 | 0.3° | 0.0° |
| H6 | C6 | C7 | H7 | 3.0° | 0.0° |
| H8 | C12 | C13 | H10 | 175.2° | 174.7° |
| H9 | C12 | C13 | H10 | 66.4° | 65.3° |
| H10 | C13 | C14 | H11 | 61.0° | 67.5° |
| H10 | C13 | C14 | H12 | 59.0° | 52.5° |
| H10 | C13 | C14 | H13 | 179.0° | 172.5° |
| H10 | C13 | C15 | H14 | 62.9° | 60.0° |
| H10 | C13 | C15 | H15 | 177.0° | 60.0° |
| H10 | C13 | C15 | H16 | 57.0° | NaN° |
| H11 | C14 | H12 | H13 | 120.0° | 120.1° |
| H14 | C15 | H15 | H16 | 120.0° | 120.1° |
| H17 | C16 | C17 | H19 | 74.9° | 175.1° |
| H18 | C16 | C17 | H19 | 165.5° | 65.0° |
| H19 | C17 | O18 | H20 | 60.8° | 180.0° |
| H19 | C17 | C19 | H21 | 69.1° | 65.0° |
| H21 | C19 | N20 | H22 | 162.1° | 145.0° |
| H21 | C19 | C32 | H31 | 62.3° | 175.0° |
| H21 | C19 | C32 | H32 | 177.9° | 65.0° |
| H23 | C24 | C25 | H24 | 34.5° | 38.3° |
| H23 | C24 | C25 | H25 | 86.8° | 160.8° |
| H23 | C24 | C31 | H29 | 37.4° | 161.6° |
| H23 | C24 | C31 | H30 | 83.9° | 39.0° |
| H24 | C25 | C26 | H26 | 20.2° | 19.6° |
| H25 | C25 | C26 | H26 | 101.1° | 142.1° |
| H26 | C26 | C30 | H28 | 3.6° | 0.9° |
| H27 | N29 | C30 | H28 | 59.4° | 57.5° |
| H28 | C30 | C31 | H29 | 27.0° | 141.1° |
| H28 | C30 | C31 | H30 | 94.4° | 18.5° |
| H33 | C33 | C34 | H34 | 2.7° | 0.0° |
| H34 | C34 | C35 | H35 | 1.0° | 0.0° |
| H35 | C35 | C36 | H36 | 1.1° | 0.1° |
| H36 | C36 | C37 | H37 | 1.4° | 0.0° |
