J53
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | C31 | doub | 1.21Å | 1.26Å | |
| C31 | O3 | sing | 1.34Å | 1.25Å | |
| C31 | C29 | sing | 1.51Å | 1.52Å | |
| C32 | C30 | sing | 1.53Å | 1.52Å | |
| C30 | C29 | sing | 1.53Å | 1.54Å | |
| C29 | C26 | sing | 1.53Å | 1.56Å | |
| C26 | C25 | sing | 1.51Å | 1.53Å | |
| C24 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C21 | sing | 1.39Å | 1.39Å | Aromatic |
| C25 | C22 | doub | 1.38Å | 1.40Å | Aromatic |
| C34 | O1 | sing | 1.43Å | 1.45Å | |
| C34 | C33 | sing | 1.53Å | 1.53Å | |
| C28 | C33 | sing | 1.53Å | 1.54Å | |
| C28 | C27 | sing | 1.53Å | 1.52Å | |
| C21 | O1 | sing | 1.36Å | 1.40Å | |
| C21 | C20 | doub | 1.39Å | 1.41Å | Aromatic |
| C22 | C20 | sing | 1.38Å | 1.41Å | Aromatic |
| C20 | C19 | sing | 1.51Å | 1.52Å | |
| C19 | N | sing | 1.47Å | 1.46Å | |
| N | C3 | sing | 1.35Å | 1.36Å | |
| C3 | O2 | doub | 1.22Å | 1.22Å | |
| C3 | C1 | sing | 1.48Å | 1.52Å | |
| C1 | C2 | doub | 1.40Å | 1.40Å | Aromatic |
| C1 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
| C2 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| C4 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| C11 | C12 | sing | 1.53Å | 1.54Å | |
| C11 | C7 | sing | 1.53Å | 1.53Å | |
| C8 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.53Å | |
| C12 | C40 | sing | 1.53Å | 1.53Å | |
| C12 | C42 | sing | 1.53Å | 1.53Å | |
| C7 | C41 | sing | 1.53Å | 1.53Å | |
| C7 | C9 | sing | 1.53Å | 1.54Å | |
| C40 | C37 | sing | 1.53Å | 1.53Å | |
| C42 | C38 | sing | 1.53Å | 1.53Å | |
| C41 | C37 | sing | 1.53Å | 1.54Å | |
| C9 | C38 | sing | 1.53Å | 1.53Å | |
| C37 | C39 | sing | 1.53Å | 1.52Å | |
| C38 | C39 | sing | 1.53Å | 1.52Å | |
| O3 | H1 | sing | 0.97Å | 0.95Å | |
| C29 | H2 | sing | 1.09Å | 1.10Å | |
| C30 | H3 | sing | 1.09Å | 1.10Å | |
| C30 | H4 | sing | 1.09Å | 1.10Å | |
| C32 | H5 | sing | 1.09Å | 1.10Å | |
| C32 | H6 | sing | 1.09Å | 1.10Å | |
| C32 | H7 | sing | 1.09Å | 1.10Å | |
| C26 | H8 | sing | 1.09Å | 1.10Å | |
| C26 | H9 | sing | 1.09Å | 1.10Å | |
| C24 | H10 | sing | 1.08Å | 1.08Å | |
| C23 | H11 | sing | 1.08Å | 1.08Å | |
| C34 | H12 | sing | 1.09Å | 1.10Å | |
| C34 | H13 | sing | 1.09Å | 1.10Å | |
| C33 | H14 | sing | 1.09Å | 1.10Å | |
| C33 | H15 | sing | 1.09Å | 1.10Å | |
| C28 | H16 | sing | 1.09Å | 1.10Å | |
| C28 | H17 | sing | 1.09Å | 1.10Å | |
| C27 | H18 | sing | 1.09Å | 1.10Å | |
| C27 | H19 | sing | 1.09Å | 1.10Å | |
| C27 | H20 | sing | 1.09Å | 1.10Å | |
| C22 | H21 | sing | 1.08Å | 1.08Å | |
| C19 | H22 | sing | 1.09Å | 1.10Å | |
| C19 | H23 | sing | 1.09Å | 1.10Å | |
| N | H24 | sing | 0.97Å | 1.00Å | |
| C4 | H25 | sing | 1.08Å | 1.08Å | |
| C8 | H26 | sing | 1.08Å | 1.08Å | |
| C5 | H27 | sing | 1.08Å | 1.08Å | |
| C2 | H28 | sing | 1.08Å | 1.08Å | |
| C41 | H29 | sing | 1.09Å | 1.10Å | |
| C41 | H30 | sing | 1.09Å | 1.10Å | |
| C37 | H31 | sing | 1.09Å | 1.10Å | |
| C40 | H32 | sing | 1.09Å | 1.10Å | |
| C40 | H33 | sing | 1.09Å | 1.10Å | |
| C39 | H34 | sing | 1.09Å | 1.10Å | |
| C39 | H35 | sing | 1.09Å | 1.10Å | |
| C38 | H36 | sing | 1.09Å | 1.10Å | |
| C9 | H37 | sing | 1.09Å | 1.10Å | |
| C9 | H38 | sing | 1.09Å | 1.10Å | |
| C42 | H39 | sing | 1.09Å | 1.10Å | |
| C42 | H40 | sing | 1.09Å | 1.10Å | |
| C12 | H41 | sing | 1.09Å | 1.10Å | |
| C11 | H42 | sing | 1.09Å | 1.10Å | |
| C11 | H43 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | C31 | O3 | 120.4° | 120.0° |
| O4 | C31 | C29 | 121.3° | 120.0° |
| O3 | C31 | C29 | 118.3° | 120.0° |
| C31 | O3 | H1 | 109.5° | 117.0° |
| C31 | C29 | C30 | 108.9° | 109.4° |
| C31 | C29 | C26 | 113.7° | 109.5° |
| C31 | C29 | H2 | 108.0° | 109.5° |
| C32 | C30 | C29 | 113.3° | 109.4° |
| C32 | C30 | H3 | 108.5° | 109.4° |
| C32 | C30 | H4 | 108.5° | 109.5° |
| C30 | C32 | H5 | 109.5° | 109.5° |
| C30 | C32 | H6 | 109.5° | 109.4° |
| C30 | C32 | H7 | 109.5° | 109.5° |
| C30 | C29 | C26 | 110.7° | 109.5° |
| C30 | C29 | H2 | 107.8° | 109.5° |
| C29 | C30 | H3 | 108.5° | 109.5° |
| C29 | C30 | H4 | 108.5° | 109.5° |
| C29 | C26 | C25 | 113.7° | 109.4° |
| C26 | C29 | H2 | 107.5° | 109.5° |
| C29 | C26 | H8 | 108.4° | 109.5° |
| C29 | C26 | H9 | 108.4° | 109.5° |
| C26 | C25 | C24 | 118.6° | 119.9° |
| C26 | C25 | C22 | 123.5° | 119.9° |
| C25 | C26 | H8 | 108.4° | 109.5° |
| C25 | C26 | H9 | 108.4° | 109.5° |
| C23 | C24 | C25 | 121.6° | 120.0° |
| C24 | C23 | C21 | 121.5° | 120.0° |
| C23 | C24 | H10 | 119.2° | 120.0° |
| C24 | C23 | H11 | 119.2° | 120.0° |
| C24 | C25 | C22 | 117.9° | 120.1° |
| C25 | C24 | H10 | 119.2° | 120.0° |
| C23 | C21 | O1 | 118.7° | 120.1° |
| C23 | C21 | C20 | 117.9° | 119.9° |
| C21 | C23 | H11 | 119.3° | 120.1° |
| C25 | C22 | C20 | 120.9° | 120.1° |
| C25 | C22 | H21 | 119.5° | 120.0° |
| O1 | C34 | C33 | 114.4° | 109.5° |
| C34 | O1 | C21 | 122.3° | 117.0° |
| O1 | C34 | H12 | 108.2° | 109.5° |
| O1 | C34 | H13 | 108.2° | 109.5° |
| C34 | C33 | C28 | 111.5° | 109.5° |
| C33 | C34 | H12 | 108.2° | 109.4° |
| C33 | C34 | H13 | 108.2° | 109.5° |
| C34 | C33 | H14 | 108.9° | 109.4° |
| C34 | C33 | H15 | 109.0° | 109.5° |
| C33 | C28 | C27 | 113.2° | 109.5° |
| C28 | C33 | H14 | 109.0° | 109.5° |
| C28 | C33 | H15 | 109.0° | 109.5° |
| C33 | C28 | H16 | 108.5° | 109.5° |
| C33 | C28 | H17 | 108.5° | 109.5° |
| C27 | C28 | H16 | 108.5° | 109.5° |
| C27 | C28 | H17 | 108.5° | 109.5° |
| C28 | C27 | H18 | 109.5° | 109.5° |
| C28 | C27 | H19 | 109.5° | 109.5° |
| C28 | C27 | H20 | 109.5° | 109.5° |
| O1 | C21 | C20 | 123.4° | 120.0° |
| C21 | C20 | C22 | 120.3° | 119.9° |
| C21 | C20 | C19 | 119.8° | 120.1° |
| C22 | C20 | C19 | 119.9° | 120.0° |
| C20 | C22 | H21 | 119.6° | 119.9° |
| C20 | C19 | N | 115.0° | 109.5° |
| C20 | C19 | H22 | 108.1° | 109.5° |
| C20 | C19 | H23 | 108.1° | 109.5° |
| C19 | N | C3 | 125.1° | 120.0° |
| N | C19 | H22 | 108.0° | 109.5° |
| N | C19 | H23 | 108.0° | 109.4° |
| C19 | N | H24 | 117.4° | 120.0° |
| N | C3 | O2 | 121.9° | 120.0° |
| N | C3 | C1 | 120.6° | 120.0° |
| C3 | N | H24 | 117.4° | 120.0° |
| O2 | C3 | C1 | 117.4° | 120.0° |
| C3 | C1 | C2 | 124.9° | 120.2° |
| C3 | C1 | C4 | 117.4° | 120.2° |
| C2 | C1 | C4 | 117.7° | 119.7° |
| C1 | C2 | C5 | 120.7° | 119.9° |
| C1 | C2 | H28 | 119.7° | 120.0° |
| C1 | C4 | C8 | 121.7° | 119.8° |
| C1 | C4 | H25 | 119.1° | 120.1° |
| C2 | C5 | C6 | 121.1° | 120.1° |
| C2 | C5 | H27 | 119.5° | 120.0° |
| C5 | C2 | H28 | 119.7° | 120.1° |
| C4 | C8 | C6 | 121.7° | 120.2° |
| C8 | C4 | H25 | 119.1° | 120.1° |
| C4 | C8 | H26 | 119.1° | 119.9° |
| C5 | C6 | C8 | 117.1° | 120.3° |
| C5 | C6 | C7 | 124.0° | 119.9° |
| C6 | C5 | H27 | 119.5° | 119.9° |
| C12 | C11 | C7 | 111.2° | 109.5° |
| C11 | C12 | C40 | 110.0° | 109.5° |
| C11 | C12 | C42 | 110.6° | 109.5° |
| C11 | C12 | H41 | 109.3° | 109.5° |
| C12 | C11 | H42 | 109.1° | 109.5° |
| C12 | C11 | H43 | 109.0° | 109.5° |
| C11 | C7 | C6 | 111.6° | 109.5° |
| C11 | C7 | C41 | 107.6° | 109.5° |
| C11 | C7 | C9 | 107.6° | 109.5° |
| C7 | C11 | H42 | 109.0° | 109.5° |
| C7 | C11 | H43 | 109.0° | 109.5° |
| C8 | C6 | C7 | 118.9° | 119.8° |
| C6 | C8 | H26 | 119.2° | 119.9° |
| C6 | C7 | C41 | 111.3° | 109.4° |
| C6 | C7 | C9 | 111.5° | 109.5° |
| C40 | C12 | C42 | 108.0° | 109.4° |
| C12 | C40 | C37 | 109.1° | 109.5° |
| C12 | C40 | H32 | 109.6° | 109.5° |
| C12 | C40 | H33 | 109.6° | 109.4° |
| C40 | C12 | H41 | 109.5° | 109.4° |
| C12 | C42 | C38 | 109.4° | 109.4° |
| C12 | C42 | H39 | 109.5° | 109.4° |
| C12 | C42 | H40 | 109.5° | 109.5° |
| C42 | C12 | H41 | 109.4° | 109.5° |
| C41 | C7 | C9 | 107.1° | 109.5° |
| C7 | C41 | C37 | 111.6° | 109.5° |
| C7 | C41 | H29 | 109.0° | 109.5° |
| C7 | C41 | H30 | 108.9° | 109.5° |
| C7 | C9 | C38 | 112.4° | 109.4° |
| C7 | C9 | H37 | 108.7° | 109.5° |
| C7 | C9 | H38 | 108.7° | 109.5° |
| C40 | C37 | C41 | 110.1° | 109.5° |
| C40 | C37 | C39 | 108.6° | 109.5° |
| C40 | C37 | H31 | 109.4° | 109.5° |
| C37 | C40 | H32 | 109.5° | 109.5° |
| C37 | C40 | H33 | 109.6° | 109.5° |
| C42 | C38 | C9 | 108.7° | 109.5° |
| C42 | C38 | C39 | 109.0° | 109.5° |
| C42 | C38 | H36 | 109.6° | 109.5° |
| C38 | C42 | H39 | 109.5° | 109.5° |
| C38 | C42 | H40 | 109.5° | 109.5° |
| C41 | C37 | C39 | 110.1° | 109.5° |
| C37 | C41 | H29 | 108.9° | 109.5° |
| C37 | C41 | H30 | 109.0° | 109.5° |
| C41 | C37 | H31 | 109.2° | 109.5° |
| C9 | C38 | C39 | 110.2° | 109.5° |
| C9 | C38 | H36 | 109.6° | 109.4° |
| C38 | C9 | H37 | 108.7° | 109.5° |
| C38 | C9 | H38 | 108.7° | 109.5° |
| C37 | C39 | C38 | 109.0° | 109.5° |
| C39 | C37 | H31 | 109.4° | 109.5° |
| C37 | C39 | H34 | 109.6° | 109.5° |
| C37 | C39 | H35 | 109.6° | 109.4° |
| C38 | C39 | H34 | 109.6° | 109.5° |
| C38 | C39 | H35 | 109.6° | 109.5° |
| C39 | C38 | H36 | 109.7° | 109.5° |
| H3 | C30 | H4 | 109.4° | 109.5° |
| H5 | C32 | H6 | 109.5° | 109.4° |
| H5 | C32 | H7 | 109.5° | 109.5° |
| H6 | C32 | H7 | 109.4° | 109.4° |
| H8 | C26 | H9 | 109.5° | 109.5° |
| H12 | C34 | H13 | 109.5° | 109.5° |
| H14 | C33 | H15 | 109.5° | 109.5° |
| H16 | C28 | H17 | 109.5° | 109.4° |
| H18 | C27 | H19 | 109.5° | 109.5° |
| H18 | C27 | H20 | 109.4° | 109.4° |
| H19 | C27 | H20 | 109.5° | 109.5° |
| H22 | C19 | H23 | 109.5° | 109.5° |
| H29 | C41 | H30 | 109.5° | 109.4° |
| H32 | C40 | H33 | 109.5° | 109.5° |
| H34 | C39 | H35 | 109.5° | 109.5° |
| H37 | C9 | H38 | 109.5° | 109.5° |
| H39 | C42 | H40 | 109.5° | 109.5° |
| H42 | C11 | H43 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | C31 | O3 | C29 | 180.0° | 179.7° |
| O4 | C31 | C29 | C30 | 65.7° | 83.4° |
| O4 | C31 | C29 | C26 | 170.4° | 36.6° |
| O4 | C31 | O3 | H1 | 0.0° | 0.0° |
| O4 | C31 | C29 | H2 | 51.2° | 156.7° |
| O3 | C31 | C29 | C30 | 114.3° | 96.4° |
| O3 | C31 | C29 | C26 | 9.6° | 143.7° |
| O3 | C31 | C29 | H2 | 128.8° | 23.6° |
| C31 | C29 | C30 | C32 | 66.0° | 173.8° |
| C31 | C29 | C30 | C26 | 125.7° | 120.0° |
| C31 | C29 | C30 | H2 | 117.0° | 120.0° |
| C31 | C29 | C26 | H2 | 119.6° | 120.0° |
| C31 | C29 | C26 | C25 | 101.0° | 63.0° |
| C29 | C31 | O3 | H1 | 180.0° | 179.7° |
| C31 | C29 | C30 | H3 | 173.4° | 53.8° |
| C31 | C29 | C30 | H4 | 54.5° | 66.2° |
| C31 | C29 | C26 | H8 | 138.4° | 177.0° |
| C31 | C29 | C26 | H9 | 19.6° | 57.0° |
| C32 | C30 | C29 | H3 | 120.6° | 119.9° |
| C32 | C30 | C29 | H4 | 120.6° | 120.0° |
| C32 | C30 | C29 | C26 | 168.3° | 66.2° |
| C32 | C30 | C29 | H2 | 50.9° | 53.8° |
| C32 | C30 | H3 | H4 | 118.3° | 120.1° |
| C30 | C32 | H5 | H6 | 120.0° | 119.9° |
| C30 | C32 | H5 | H7 | 120.0° | 120.1° |
| C30 | C32 | H6 | H7 | 120.0° | 120.0° |
| C30 | C29 | C26 | H2 | 117.6° | 120.0° |
| C30 | C29 | C26 | C25 | 136.1° | 177.0° |
| C29 | C30 | H3 | H4 | 118.2° | 120.0° |
| C29 | C30 | C32 | H5 | 180.0° | 173.7° |
| C29 | C30 | C32 | H6 | 60.0° | 66.3° |
| C29 | C30 | C32 | H7 | 60.0° | 53.6° |
| C30 | C29 | C26 | H8 | 15.5° | 57.0° |
| C30 | C29 | C26 | H9 | 103.3° | 63.0° |
| C29 | C26 | C25 | H8 | 120.6° | 120.0° |
| C29 | C26 | C25 | H9 | 120.6° | 120.0° |
| C29 | C26 | C25 | C24 | 40.5° | 93.5° |
| C29 | C26 | C25 | C22 | 139.4° | 86.3° |
| C26 | C29 | C30 | H3 | 47.7° | 173.8° |
| C26 | C29 | C30 | H4 | 71.1° | 53.8° |
| C29 | C26 | H8 | H9 | 118.1° | 120.0° |
| C26 | C25 | C24 | C23 | 179.5° | 180.0° |
| C26 | C25 | C24 | C22 | 179.8° | 179.8° |
| C26 | C25 | C22 | C20 | 178.9° | 179.8° |
| C25 | C26 | C29 | H2 | 18.5° | 57.0° |
| C25 | C26 | H8 | H9 | 118.1° | 120.0° |
| C26 | C25 | C24 | H10 | 0.5° | 0.0° |
| C26 | C25 | C22 | H21 | 1.1° | 0.0° |
| C23 | C24 | C25 | H10 | 180.0° | 179.9° |
| C24 | C23 | C21 | H11 | 180.0° | 180.0° |
| C23 | C24 | C25 | C22 | 0.4° | 0.2° |
| C24 | C23 | C21 | O1 | 179.5° | 180.0° |
| C24 | C23 | C21 | C20 | 0.9° | 0.0° |
| C25 | C24 | C23 | C21 | 0.3° | 0.0° |
| C24 | C25 | C22 | C20 | 1.0° | 0.4° |
| C24 | C25 | C26 | H8 | 161.1° | 146.5° |
| C24 | C25 | C26 | H9 | 80.2° | 26.5° |
| C25 | C24 | C23 | H11 | 179.6° | 180.0° |
| C24 | C25 | C22 | H21 | 179.0° | 179.7° |
| C23 | C21 | O1 | C34 | 19.4° | 0.0° |
| C23 | C21 | O1 | C20 | 179.7° | 180.0° |
| C23 | C21 | C20 | C22 | 1.4° | 0.2° |
| C23 | C21 | C20 | C19 | 179.7° | 180.0° |
| C21 | C23 | C24 | H10 | 179.7° | 179.9° |
| C25 | C22 | C20 | C21 | 1.5° | 0.4° |
| C25 | C22 | C20 | H21 | 180.0° | 179.8° |
| C25 | C22 | C20 | C19 | 179.8° | 179.7° |
| C22 | C25 | C26 | H8 | 18.8° | 33.7° |
| C22 | C25 | C26 | H9 | 100.0° | 153.7° |
| C22 | C25 | C24 | H10 | 179.6° | 179.7° |
| O1 | C34 | C33 | H12 | 120.7° | 120.0° |
| O1 | C34 | C33 | H13 | 120.7° | 120.0° |
| O1 | C34 | C33 | C28 | 173.3° | 180.0° |
| C34 | O1 | C21 | C20 | 161.0° | 180.0° |
| O1 | C34 | H12 | H13 | 117.8° | 120.0° |
| O1 | C34 | C33 | H14 | 66.4° | 60.0° |
| O1 | C34 | C33 | H15 | 53.0° | 60.0° |
| C34 | C33 | C28 | H14 | 120.3° | 120.0° |
| C34 | C33 | C28 | H15 | 120.3° | 120.0° |
| C34 | C33 | C28 | C27 | 166.1° | 180.0° |
| C33 | C34 | O1 | C21 | 165.0° | 180.0° |
| C33 | C34 | H12 | H13 | 117.8° | 120.0° |
| C34 | C33 | H14 | H15 | 119.1° | 120.0° |
| C34 | C33 | C28 | H16 | 45.6° | 60.0° |
| C34 | C33 | C28 | H17 | 73.3° | 60.0° |
| C33 | C28 | C27 | H16 | 120.5° | 120.0° |
| C33 | C28 | C27 | H17 | 120.6° | 120.0° |
| C28 | C33 | C34 | H12 | 52.5° | 60.0° |
| C28 | C33 | C34 | H13 | 66.0° | 60.0° |
| C28 | C33 | H14 | H15 | 119.1° | 120.0° |
| C33 | C28 | H16 | H17 | 118.3° | 120.0° |
| C33 | C28 | C27 | H18 | 180.0° | 180.0° |
| C33 | C28 | C27 | H19 | 60.0° | 60.0° |
| C33 | C28 | C27 | H20 | 60.0° | 60.0° |
| C27 | C28 | C33 | H14 | 73.6° | 60.0° |
| C27 | C28 | C33 | H15 | 45.8° | 60.0° |
| C27 | C28 | H16 | H17 | 118.3° | 120.0° |
| C28 | C27 | H18 | H19 | 120.0° | 120.0° |
| C28 | C27 | H18 | H20 | 120.0° | 120.0° |
| C28 | C27 | H19 | H20 | 120.0° | 120.0° |
| O1 | C21 | C20 | C22 | 178.9° | 179.8° |
| O1 | C21 | C20 | C19 | 0.6° | 0.0° |
| O1 | C21 | C23 | H11 | 0.5° | 0.0° |
| C21 | O1 | C34 | H12 | 44.2° | 60.0° |
| C21 | O1 | C34 | H13 | 74.3° | 60.0° |
| C21 | C20 | C22 | C19 | 178.3° | 179.8° |
| C21 | C20 | C19 | N | 103.8° | 80.0° |
| C20 | C21 | C23 | H11 | 179.1° | 180.0° |
| C21 | C20 | C22 | H21 | 178.5° | 179.7° |
| C21 | C20 | C19 | H22 | 135.4° | 160.0° |
| C21 | C20 | C19 | H23 | 17.0° | 39.9° |
| C22 | C20 | C19 | N | 77.9° | 99.8° |
| C22 | C20 | C19 | H22 | 42.9° | 20.2° |
| C22 | C20 | C19 | H23 | 161.3° | 140.2° |
| C20 | C19 | N | H22 | 120.8° | 120.1° |
| C20 | C19 | N | H23 | 120.8° | 120.0° |
| C20 | C19 | N | C3 | 106.4° | 180.0° |
| C19 | C20 | C22 | H21 | 0.2° | 0.1° |
| C20 | C19 | H22 | H23 | 117.5° | 120.1° |
| C20 | C19 | N | H24 | 73.5° | 0.1° |
| C19 | N | C3 | H24 | 180.0° | 179.9° |
| C19 | N | C3 | O2 | 0.1° | 0.0° |
| C19 | N | C3 | C1 | 177.7° | 179.9° |
| N | C19 | H22 | H23 | 117.4° | 119.9° |
| N | C3 | O2 | C1 | 177.9° | 179.9° |
| N | C3 | C1 | C2 | 147.4° | 180.0° |
| N | C3 | C1 | C4 | 35.0° | 0.2° |
| C3 | N | C19 | H22 | 132.8° | 60.0° |
| C3 | N | C19 | H23 | 14.4° | 60.0° |
| O2 | C3 | C1 | C2 | 34.7° | 0.1° |
| O2 | C3 | C1 | C4 | 142.9° | 179.7° |
| O2 | C3 | N | H24 | 179.8° | 179.9° |
| C3 | C1 | C2 | C4 | 177.5° | 179.8° |
| C3 | C1 | C2 | C5 | 179.0° | 179.7° |
| C3 | C1 | C4 | C8 | 179.2° | 180.0° |
| C1 | C3 | N | H24 | 2.4° | 0.0° |
| C3 | C1 | C4 | H25 | 0.8° | 0.0° |
| C3 | C1 | C2 | H28 | 1.0° | 0.1° |
| C1 | C2 | C5 | H28 | 180.0° | 179.7° |
| C2 | C1 | C4 | C8 | 1.5° | 0.2° |
| C1 | C2 | C5 | C6 | 0.8° | 0.6° |
| C2 | C1 | C4 | H25 | 178.5° | 179.8° |
| C1 | C2 | C5 | H27 | 179.2° | 179.8° |
| C4 | C1 | C2 | C5 | 1.4° | 0.5° |
| C1 | C4 | C8 | H25 | 180.0° | 180.0° |
| C1 | C4 | C8 | C6 | 0.9° | 0.0° |
| C1 | C4 | C8 | H26 | 179.1° | 180.0° |
| C4 | C1 | C2 | H28 | 178.6° | 179.7° |
| C2 | C5 | C6 | H27 | 180.0° | 179.6° |
| C2 | C5 | C6 | C8 | 0.2° | 0.4° |
| C2 | C5 | C6 | C7 | 179.8° | 179.7° |
| C4 | C8 | C6 | C5 | 0.2° | 0.0° |
| C4 | C8 | C6 | H26 | 180.0° | 180.0° |
| C4 | C8 | C6 | C7 | 179.7° | 180.0° |
| C5 | C6 | C7 | C11 | 78.3° | 119.9° |
| C5 | C6 | C8 | C7 | 179.9° | 179.9° |
| C5 | C6 | C7 | C41 | 41.9° | 0.0° |
| C5 | C6 | C7 | C9 | 161.4° | 120.0° |
| C5 | C6 | C8 | H26 | 179.8° | 179.9° |
| C6 | C5 | C2 | H28 | 179.2° | 179.6° |
| C12 | C11 | C7 | H42 | 120.3° | 120.0° |
| C12 | C11 | C7 | H43 | 120.3° | 120.0° |
| C12 | C11 | C7 | C6 | 179.1° | 180.0° |
| C11 | C12 | C40 | C42 | 120.8° | 120.0° |
| C11 | C12 | C40 | H41 | 120.1° | 120.1° |
| C11 | C12 | C42 | H41 | 120.5° | 120.1° |
| C12 | C11 | C7 | C41 | 58.5° | 60.0° |
| C12 | C11 | C7 | C9 | 56.6° | 60.0° |
| C11 | C12 | C40 | C37 | 58.9° | 60.0° |
| C11 | C12 | C42 | C38 | 59.2° | 60.0° |
| C11 | C12 | C40 | H32 | 61.0° | 180.0° |
| C11 | C12 | C40 | H33 | 178.9° | 60.0° |
| C11 | C12 | C42 | H39 | 179.2° | 60.0° |
| C11 | C12 | C42 | H40 | 60.8° | 179.9° |
| C12 | C11 | H42 | H43 | 119.2° | 120.0° |
| C11 | C7 | C6 | C8 | 101.7° | 60.0° |
| C11 | C7 | C6 | C41 | 120.2° | 120.0° |
| C11 | C7 | C6 | C9 | 120.3° | 120.0° |
| C7 | C11 | C12 | C40 | 60.4° | 60.0° |
| C7 | C11 | C12 | C42 | 58.8° | 60.0° |
| C11 | C7 | C41 | C9 | 115.4° | 120.0° |
| C11 | C7 | C41 | C37 | 58.0° | 60.0° |
| C11 | C7 | C9 | C38 | 58.4° | 60.0° |
| C11 | C7 | C41 | H29 | 178.3° | 180.0° |
| C11 | C7 | C41 | H30 | 62.3° | 60.0° |
| C11 | C7 | C9 | H37 | 62.0° | 60.0° |
| C11 | C7 | C9 | H38 | 178.9° | 180.0° |
| C7 | C11 | C12 | H41 | 179.4° | 180.0° |
| C7 | C11 | H42 | H43 | 119.2° | 120.0° |
| C8 | C6 | C7 | C41 | 138.1° | 180.0° |
| C8 | C6 | C7 | C9 | 18.6° | 60.0° |
| C6 | C8 | C4 | H25 | 179.0° | 180.0° |
| C8 | C6 | C5 | H27 | 179.8° | 180.0° |
| C6 | C7 | C41 | C9 | 122.1° | 120.0° |
| C6 | C7 | C41 | C37 | 179.4° | 180.0° |
| C6 | C7 | C9 | C38 | 178.9° | 180.0° |
| C7 | C6 | C8 | H26 | 0.3° | 0.0° |
| C7 | C6 | C5 | H27 | 0.3° | 0.1° |
| C6 | C7 | C41 | H29 | 59.1° | 60.0° |
| C6 | C7 | C41 | H30 | 60.2° | 60.0° |
| C6 | C7 | C9 | H37 | 60.6° | 60.1° |
| C6 | C7 | C9 | H38 | 58.5° | 60.0° |
| C6 | C7 | C11 | H42 | 58.8° | 60.0° |
| C6 | C7 | C11 | H43 | 60.6° | 60.0° |
| C40 | C12 | C42 | H41 | 119.1° | 119.9° |
| C12 | C40 | C37 | H32 | 119.9° | 120.0° |
| C12 | C40 | C37 | H33 | 120.0° | 120.0° |
| C40 | C12 | C42 | C38 | 61.2° | 60.0° |
| C12 | C40 | C37 | C41 | 58.3° | 60.0° |
| C12 | C40 | C37 | C39 | 62.3° | 60.0° |
| C12 | C40 | C37 | H31 | 178.3° | 180.0° |
| C12 | C40 | H32 | H33 | 120.2° | 120.0° |
| C40 | C12 | C42 | H39 | 58.8° | 180.0° |
| C40 | C12 | C42 | H40 | 178.8° | 59.9° |
| C40 | C12 | C11 | H42 | 179.4° | 60.0° |
| C40 | C12 | C11 | H43 | 59.9° | 180.0° |
| C42 | C12 | C40 | C37 | 61.9° | 60.0° |
| C12 | C42 | C38 | H39 | 120.0° | 120.0° |
| C12 | C42 | C38 | H40 | 120.0° | 120.0° |
| C12 | C42 | C38 | C9 | 59.1° | 60.0° |
| C12 | C42 | C38 | C39 | 61.1° | 60.0° |
| C42 | C12 | C40 | H32 | 178.2° | 60.0° |
| C42 | C12 | C40 | H33 | 58.1° | 180.0° |
| C12 | C42 | C38 | H36 | 178.8° | 179.9° |
| C12 | C42 | H39 | H40 | 120.1° | 120.0° |
| C42 | C12 | C11 | H42 | 61.4° | 180.0° |
| C42 | C12 | C11 | H43 | 179.1° | 60.0° |
| C7 | C41 | C37 | C40 | 59.3° | 60.0° |
| C7 | C41 | C37 | H29 | 120.3° | 120.0° |
| C7 | C41 | C37 | H30 | 120.3° | 120.0° |
| C41 | C7 | C9 | C38 | 57.0° | 60.0° |
| C7 | C41 | C37 | C39 | 60.4° | 60.0° |
| C7 | C41 | H29 | H30 | 119.0° | 120.0° |
| C7 | C41 | C37 | H31 | 179.3° | 180.0° |
| C41 | C7 | C9 | H37 | 177.4° | 180.0° |
| C41 | C7 | C9 | H38 | 63.5° | 60.0° |
| C41 | C7 | C11 | H42 | 178.8° | 60.0° |
| C41 | C7 | C11 | H43 | 61.8° | 180.0° |
| C7 | C9 | C38 | C42 | 60.5° | 60.0° |
| C9 | C7 | C41 | C37 | 57.4° | 60.0° |
| C7 | C9 | C38 | H37 | 120.4° | 119.9° |
| C7 | C9 | C38 | H38 | 120.4° | 120.0° |
| C7 | C9 | C38 | C39 | 59.0° | 60.0° |
| C9 | C7 | C41 | H29 | 62.9° | 60.0° |
| C9 | C7 | C41 | H30 | 177.7° | 180.0° |
| C7 | C9 | C38 | H36 | 179.8° | 180.0° |
| C7 | C9 | H37 | H38 | 118.7° | 120.0° |
| C9 | C7 | C11 | H42 | 63.7° | 180.0° |
| C9 | C7 | C11 | H43 | 176.8° | 60.0° |
| C40 | C37 | C41 | C39 | 119.7° | 120.0° |
| C40 | C37 | C41 | H31 | 120.1° | 120.0° |
| C40 | C37 | C39 | H31 | 119.3° | 120.0° |
| C40 | C37 | C39 | C38 | 61.5° | 60.0° |
| C40 | C37 | C41 | H29 | 179.6° | 180.0° |
| C40 | C37 | C41 | H30 | 61.0° | 60.0° |
| C37 | C40 | H32 | H33 | 120.1° | 120.0° |
| C40 | C37 | C39 | H34 | 178.6° | 180.0° |
| C40 | C37 | C39 | H35 | 58.5° | 60.0° |
| C37 | C40 | C12 | H41 | 179.1° | 180.0° |
| C42 | C38 | C9 | C39 | 119.4° | 120.0° |
| C42 | C38 | C9 | H36 | 119.7° | 120.0° |
| C42 | C38 | C39 | C37 | 60.9° | 60.0° |
| C42 | C38 | C39 | H36 | 120.0° | 120.0° |
| C42 | C38 | C39 | H34 | 179.2° | 180.0° |
| C42 | C38 | C39 | H35 | 59.0° | 60.0° |
| C42 | C38 | C9 | H37 | 60.0° | 59.9° |
| C42 | C38 | C9 | H38 | 179.1° | 180.0° |
| C38 | C42 | H39 | H40 | 120.1° | 120.0° |
| C38 | C42 | C12 | H41 | 179.7° | 180.0° |
| C41 | C37 | C39 | H31 | 120.1° | 120.0° |
| C41 | C37 | C39 | C38 | 59.1° | 60.0° |
| C37 | C41 | H29 | H30 | 119.1° | 120.0° |
| C41 | C37 | C40 | H32 | 61.6° | 180.0° |
| C41 | C37 | C40 | H33 | 178.3° | 60.0° |
| C41 | C37 | C39 | H34 | 60.8° | 60.0° |
| C41 | C37 | C39 | H35 | 179.1° | 180.0° |
| C9 | C38 | C39 | C37 | 58.3° | 60.1° |
| C9 | C38 | C39 | H36 | 120.8° | 119.9° |
| C9 | C38 | C39 | H34 | 61.6° | 60.0° |
| C9 | C38 | C39 | H35 | 178.2° | 180.0° |
| C38 | C9 | H37 | H38 | 118.7° | 120.0° |
| C9 | C38 | C42 | H39 | 179.1° | 59.9° |
| C9 | C38 | C42 | H40 | 60.9° | 180.0° |
| C37 | C39 | C38 | H34 | 119.9° | 120.0° |
| C37 | C39 | C38 | H35 | 119.9° | 119.9° |
| C39 | C37 | C41 | H29 | 59.9° | 60.0° |
| C39 | C37 | C41 | H30 | 179.2° | 180.0° |
| C39 | C37 | C40 | H32 | 177.7° | 60.0° |
| C39 | C37 | C40 | H33 | 57.6° | 180.0° |
| C37 | C39 | H34 | H35 | 120.2° | 120.0° |
| C37 | C39 | C38 | H36 | 179.0° | 180.0° |
| C38 | C39 | C37 | H31 | 179.2° | 180.0° |
| C38 | C39 | H34 | H35 | 120.2° | 120.0° |
| C39 | C38 | C9 | H37 | 179.4° | 180.0° |
| C39 | C38 | C9 | H38 | 61.5° | 60.0° |
| C39 | C38 | C42 | H39 | 58.9° | 180.0° |
| C39 | C38 | C42 | H40 | 179.0° | 59.9° |
| H2 | C29 | C30 | H3 | 69.7° | 66.1° |
| H2 | C29 | C30 | H4 | 171.5° | 173.8° |
| H2 | C29 | C26 | H8 | 102.1° | 63.0° |
| H2 | C29 | C26 | H9 | 139.2° | 177.0° |
| H3 | C30 | C32 | H5 | 59.4° | 53.8° |
| H3 | C30 | C32 | H6 | 60.6° | 173.7° |
| H3 | C30 | C32 | H7 | 179.4° | 66.3° |
| H4 | C30 | C32 | H5 | 59.4° | 66.3° |
| H4 | C30 | C32 | H6 | 179.4° | 53.7° |
| H4 | C30 | C32 | H7 | 60.6° | 173.6° |
| H5 | C32 | H6 | H7 | 120.0° | 120.0° |
| H10 | C24 | C23 | H11 | 0.4° | 0.1° |
| H12 | C34 | C33 | H14 | 172.9° | 180.0° |
| H12 | C34 | C33 | H15 | 67.8° | 60.0° |
| H13 | C34 | C33 | H14 | 54.3° | 60.0° |
| H13 | C34 | C33 | H15 | 173.7° | 180.0° |
| H14 | C33 | C28 | H16 | 165.9° | 180.0° |
| H14 | C33 | C28 | H17 | 47.0° | 60.0° |
| H15 | C33 | C28 | H16 | 74.7° | 60.0° |
| H15 | C33 | C28 | H17 | 166.4° | 180.0° |
| H16 | C28 | C27 | H18 | 59.4° | 60.0° |
| H16 | C28 | C27 | H19 | 179.5° | 180.0° |
| H16 | C28 | C27 | H20 | 60.6° | 60.0° |
| H17 | C28 | C27 | H18 | 59.4° | 60.0° |
| H17 | C28 | C27 | H19 | 60.6° | 60.0° |
| H17 | C28 | C27 | H20 | 179.4° | 180.0° |
| H18 | C27 | H19 | H20 | 120.0° | 119.9° |
| H22 | C19 | N | H24 | 47.3° | 120.0° |
| H23 | C19 | N | H24 | 165.6° | 120.0° |
| H25 | C4 | C8 | H26 | 1.0° | 0.0° |
| H27 | C5 | C2 | H28 | 0.8° | 0.0° |
| H29 | C41 | C37 | H31 | 60.3° | 59.9° |
| H30 | C41 | C37 | H31 | 59.0° | 60.0° |
| H31 | C37 | C40 | H32 | 58.3° | 60.0° |
| H31 | C37 | C40 | H33 | 61.8° | 60.0° |
| H31 | C37 | C39 | H34 | 59.3° | 59.9° |
| H31 | C37 | C39 | H35 | 60.9° | 60.1° |
| H32 | C40 | C12 | H41 | 59.2° | 59.9° |
| H33 | C40 | C12 | H41 | 61.0° | 60.1° |
| H34 | C39 | C38 | H36 | 59.1° | 60.0° |
| H35 | C39 | C38 | H36 | 61.0° | 60.1° |
| H36 | C38 | C9 | H37 | 59.8° | 60.0° |
| H36 | C38 | C9 | H38 | 59.4° | 60.0° |
| H36 | C38 | C42 | H39 | 61.2° | 60.0° |
| H36 | C38 | C42 | H40 | 58.9° | 60.1° |
| H39 | C42 | C12 | H41 | 60.3° | 60.1° |
| H40 | C42 | C12 | H41 | 59.7° | 60.0° |
| H41 | C12 | C11 | H42 | 59.1° | 60.0° |
| H41 | C12 | C11 | H43 | 60.3° | 60.0° |
