4SS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C39 | C36 | sing | 1.53Å | 1.54Å | |
| C36 | O35 | sing | 1.43Å | 1.44Å | |
| O35 | C23 | sing | 1.36Å | 1.40Å | |
| CL1 | C2 | sing | 1.74Å | 1.75Å | |
| C31 | C28 | sing | 1.53Å | 1.55Å | |
| C23 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| C23 | C24 | sing | 1.39Å | 1.39Å | Aromatic |
| O27 | C28 | sing | 1.43Å | 1.43Å | |
| O27 | C24 | sing | 1.36Å | 1.40Å | |
| C3 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C21 | C20 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.41Å | Aromatic |
| N65 | N63 | doub | 1.29Å | 1.34Å | Aromatic |
| N65 | N66 | sing | 1.29Å | 1.35Å | Aromatic |
| C5 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| N63 | N62 | sing | 1.29Å | 1.34Å | Aromatic |
| N66 | C61 | doub | 1.31Å | 1.45Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C12 | sing | 1.51Å | 1.53Å | |
| C20 | C12 | sing | 1.50Å | 1.52Å | |
| C20 | C19 | doub | 1.38Å | 1.41Å | Aromatic |
| C25 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | N14 | sing | 1.45Å | 1.49Å | |
| C19 | C16 | sing | 1.50Å | 1.54Å | |
| N62 | C61 | sing | 1.35Å | 1.27Å | Aromatic |
| C61 | C58 | sing | 1.51Å | 1.50Å | |
| N14 | C44 | sing | 1.40Å | 1.42Å | |
| N14 | C15 | sing | 1.33Å | 1.36Å | |
| C16 | C15 | sing | 1.50Å | 1.51Å | |
| O57 | C58 | sing | 1.43Å | 1.43Å | |
| O57 | C45 | sing | 1.36Å | 1.40Å | |
| C44 | C45 | doub | 1.39Å | 1.40Å | Aromatic |
| C44 | C51 | sing | 1.39Å | 1.40Å | Aromatic |
| C45 | C46 | sing | 1.39Å | 1.41Å | Aromatic |
| C15 | O43 | doub | 1.21Å | 1.23Å | |
| C51 | C49 | doub | 1.38Å | 1.40Å | Aromatic |
| C46 | C48 | doub | 1.38Å | 1.40Å | Aromatic |
| C49 | C48 | sing | 1.38Å | 1.41Å | Aromatic |
| C48 | C53 | sing | 1.51Å | 1.53Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C46 | H2 | sing | 1.08Å | 1.08Å | |
| C49 | H3 | sing | 1.08Å | 1.08Å | |
| C51 | H4 | sing | 1.08Å | 1.08Å | |
| C53 | H5 | sing | 1.09Å | 1.10Å | |
| C53 | H6 | sing | 1.09Å | 1.10Å | |
| C53 | H7 | sing | 1.09Å | 1.10Å | |
| C58 | H8 | sing | 1.09Å | 1.10Å | |
| C58 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C21 | H13 | sing | 1.08Å | 1.08Å | |
| C25 | H14 | sing | 1.08Å | 1.08Å | |
| C28 | H15 | sing | 1.09Å | 1.10Å | |
| C28 | H16 | sing | 1.09Å | 1.10Å | |
| C5 | H17 | sing | 1.08Å | 1.08Å | |
| C8 | H18 | sing | 1.08Å | 1.08Å | |
| C10 | H19 | sing | 1.08Å | 1.08Å | |
| C31 | H20 | sing | 1.09Å | 1.10Å | |
| C31 | H21 | sing | 1.09Å | 1.10Å | |
| C31 | H22 | sing | 1.09Å | 1.10Å | |
| C36 | H23 | sing | 1.09Å | 1.10Å | |
| C36 | H24 | sing | 1.09Å | 1.10Å | |
| C39 | H25 | sing | 1.09Å | 1.10Å | |
| C39 | H26 | sing | 1.09Å | 1.10Å | |
| C39 | H27 | sing | 1.09Å | 1.10Å | |
| N62 | H28 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C39 | C36 | O35 | 108.5° | 109.4° |
| C39 | C36 | H23 | 109.7° | 109.4° |
| C39 | C36 | H24 | 109.7° | 109.5° |
| C36 | C39 | H25 | 109.5° | 109.4° |
| C36 | C39 | H26 | 109.5° | 109.5° |
| C36 | C39 | H27 | 109.5° | 109.5° |
| C36 | O35 | C23 | 124.3° | 117.0° |
| O35 | C36 | H23 | 109.8° | 109.5° |
| O35 | C36 | H24 | 109.7° | 109.5° |
| O35 | C23 | C21 | 123.6° | 120.1° |
| O35 | C23 | C24 | 116.5° | 120.1° |
| CL1 | C2 | C3 | 120.9° | 120.0° |
| CL1 | C2 | C10 | 118.7° | 120.0° |
| C31 | C28 | O27 | 109.9° | 109.5° |
| C31 | C28 | H15 | 109.3° | 109.5° |
| C31 | C28 | H16 | 109.4° | 109.5° |
| C28 | C31 | H20 | 109.5° | 109.5° |
| C28 | C31 | H21 | 109.5° | 109.5° |
| C28 | C31 | H22 | 109.5° | 109.5° |
| C21 | C23 | C24 | 119.8° | 119.7° |
| C23 | C21 | C20 | 119.9° | 120.4° |
| C23 | C21 | H13 | 120.0° | 119.8° |
| C23 | C24 | O27 | 115.4° | 120.2° |
| C23 | C24 | C25 | 120.1° | 119.7° |
| C28 | O27 | C24 | 124.3° | 117.1° |
| O27 | C28 | H15 | 109.4° | 109.4° |
| O27 | C28 | H16 | 109.4° | 109.5° |
| O27 | C24 | C25 | 124.5° | 120.1° |
| C2 | C3 | C5 | 119.9° | 120.0° |
| C3 | C2 | C10 | 120.4° | 119.9° |
| C2 | C3 | H1 | 120.0° | 120.0° |
| C3 | C5 | C7 | 119.5° | 120.0° |
| C5 | C3 | H1 | 120.0° | 120.0° |
| C3 | C5 | H17 | 120.3° | 120.0° |
| C21 | C20 | C12 | 119.4° | 118.5° |
| C21 | C20 | C19 | 120.6° | 119.8° |
| C20 | C21 | H13 | 120.0° | 119.8° |
| C2 | C10 | C8 | 119.7° | 120.0° |
| C2 | C10 | H19 | 120.2° | 119.9° |
| C24 | C25 | C19 | 120.5° | 120.3° |
| C24 | C25 | H14 | 119.7° | 119.8° |
| N63 | N65 | N66 | 107.7° | 109.4° |
| N65 | N63 | N62 | 110.4° | 108.8° |
| N65 | N66 | C61 | 104.1° | 108.0° |
| C5 | C7 | C8 | 120.3° | 120.0° |
| C5 | C7 | C12 | 121.1° | 119.9° |
| C7 | C5 | H17 | 120.2° | 120.0° |
| C10 | C8 | C7 | 120.1° | 120.0° |
| C10 | C8 | H18 | 120.0° | 120.0° |
| C8 | C10 | H19 | 120.1° | 120.0° |
| N63 | N62 | C61 | 108.1° | 107.1° |
| N63 | N62 | H28 | 125.9° | 126.5° |
| N66 | C61 | N62 | 109.8° | 106.7° |
| N66 | C61 | C58 | 124.8° | 126.6° |
| C8 | C7 | C12 | 118.6° | 120.0° |
| C7 | C8 | H18 | 119.9° | 120.0° |
| C7 | C12 | C20 | 111.1° | 108.9° |
| C7 | C12 | N14 | 108.8° | 108.9° |
| C7 | C12 | H10 | 107.3° | 109.0° |
| C12 | C20 | C19 | 120.0° | 121.6° |
| C20 | C12 | N14 | 114.3° | 112.0° |
| C20 | C12 | H10 | 107.3° | 109.0° |
| C20 | C19 | C25 | 119.0° | 120.0° |
| C20 | C19 | C16 | 120.8° | 121.4° |
| C25 | C19 | C16 | 120.1° | 118.6° |
| C19 | C25 | H14 | 119.7° | 119.9° |
| C12 | N14 | C44 | 115.4° | 118.2° |
| C12 | N14 | C15 | 124.4° | 123.5° |
| N14 | C12 | H10 | 107.8° | 109.0° |
| C19 | C16 | C15 | 114.0° | 111.1° |
| C19 | C16 | H11 | 108.3° | 109.2° |
| C19 | C16 | H12 | 108.3° | 109.1° |
| N62 | C61 | C58 | 125.4° | 126.7° |
| C61 | N62 | H28 | 126.0° | 126.4° |
| C61 | C58 | O57 | 107.6° | 109.5° |
| C61 | C58 | H8 | 109.9° | 109.5° |
| C61 | C58 | H9 | 109.9° | 109.5° |
| C44 | N14 | C15 | 120.1° | 118.2° |
| N14 | C44 | C45 | 116.0° | 120.1° |
| N14 | C44 | C51 | 122.3° | 120.1° |
| N14 | C15 | C16 | 120.1° | 122.8° |
| N14 | C15 | O43 | 122.6° | 118.5° |
| C16 | C15 | O43 | 117.3° | 118.6° |
| C15 | C16 | H11 | 108.3° | 109.2° |
| C15 | C16 | H12 | 108.3° | 109.1° |
| C58 | O57 | C45 | 125.7° | 117.0° |
| O57 | C58 | H8 | 109.9° | 109.5° |
| O57 | C58 | H9 | 109.9° | 109.4° |
| O57 | C45 | C44 | 115.9° | 120.1° |
| O57 | C45 | C46 | 124.4° | 120.1° |
| C45 | C44 | C51 | 121.8° | 119.8° |
| C44 | C45 | C46 | 119.7° | 119.8° |
| C44 | C51 | C49 | 118.4° | 120.0° |
| C44 | C51 | H4 | 120.8° | 120.0° |
| C45 | C46 | C48 | 119.2° | 120.0° |
| C45 | C46 | H2 | 120.4° | 120.0° |
| C51 | C49 | C48 | 120.4° | 120.2° |
| C51 | C49 | H3 | 119.8° | 120.0° |
| C49 | C51 | H4 | 120.8° | 120.0° |
| C46 | C48 | C49 | 120.5° | 120.2° |
| C46 | C48 | C53 | 118.5° | 119.9° |
| C48 | C46 | H2 | 120.4° | 120.0° |
| C49 | C48 | C53 | 121.0° | 119.9° |
| C48 | C49 | H3 | 119.8° | 119.9° |
| C48 | C53 | H5 | 109.5° | 109.4° |
| C48 | C53 | H6 | 109.5° | 109.5° |
| C48 | C53 | H7 | 109.5° | 109.5° |
| H5 | C53 | H6 | 109.4° | 109.4° |
| H5 | C53 | H7 | 109.5° | 109.5° |
| H6 | C53 | H7 | 109.5° | 109.5° |
| H8 | C58 | H9 | 109.5° | 109.5° |
| H11 | C16 | H12 | 109.5° | 109.1° |
| H15 | C28 | H16 | 109.5° | 109.4° |
| H20 | C31 | H21 | 109.5° | 109.5° |
| H20 | C31 | H22 | 109.5° | 109.5° |
| H21 | C31 | H22 | 109.5° | 109.5° |
| H23 | C36 | H24 | 109.4° | 109.5° |
| H25 | C39 | H26 | 109.4° | 109.4° |
| H25 | C39 | H27 | 109.5° | 109.5° |
| H26 | C39 | H27 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C39 | C36 | O35 | H23 | 119.8° | 119.9° |
| C39 | C36 | O35 | H24 | 119.9° | 120.0° |
| C39 | C36 | O35 | C23 | 96.6° | 180.0° |
| C39 | C36 | H23 | H24 | 120.4° | 120.0° |
| C36 | C39 | H25 | H26 | 120.0° | 119.9° |
| C36 | C39 | H25 | H27 | 120.0° | 120.0° |
| C36 | C39 | H26 | H27 | 120.0° | 120.1° |
| C36 | O35 | C23 | C21 | 11.4° | 0.0° |
| C36 | O35 | C23 | C24 | 169.3° | 180.0° |
| O35 | C36 | H23 | H24 | 120.5° | 120.1° |
| O35 | C36 | C39 | H25 | 180.0° | 180.0° |
| O35 | C36 | C39 | H26 | 60.0° | 60.1° |
| O35 | C36 | C39 | H27 | 60.0° | 60.0° |
| O35 | C23 | C21 | C24 | 179.3° | 179.9° |
| O35 | C23 | C24 | O27 | 0.6° | 0.0° |
| O35 | C23 | C21 | C20 | 179.7° | 180.0° |
| O35 | C23 | C24 | C25 | 179.7° | 179.9° |
| O35 | C23 | C21 | H13 | 0.3° | 0.1° |
| C23 | O35 | C36 | H23 | 23.3° | 60.1° |
| C23 | O35 | C36 | H24 | 143.6° | 60.0° |
| CL1 | C2 | C3 | C10 | 179.9° | 179.7° |
| CL1 | C2 | C3 | C5 | 179.7° | 179.7° |
| CL1 | C2 | C10 | C8 | 179.9° | 179.7° |
| CL1 | C2 | C3 | H1 | 0.3° | 0.3° |
| CL1 | C2 | C10 | H19 | 0.1° | 0.3° |
| C31 | C28 | O27 | H15 | 120.0° | 120.0° |
| C31 | C28 | O27 | H16 | 120.1° | 120.1° |
| C31 | C28 | O27 | C24 | 173.5° | 180.0° |
| C31 | C28 | H15 | H16 | 119.8° | 120.0° |
| C28 | C31 | H20 | H21 | 120.0° | 120.0° |
| C28 | C31 | H20 | H22 | 120.0° | 120.0° |
| C28 | C31 | H21 | H22 | 120.0° | 120.0° |
| C21 | C23 | C24 | O27 | 180.0° | 180.0° |
| C23 | C21 | C20 | H13 | 180.0° | 180.0° |
| C21 | C23 | C24 | C25 | 0.4° | 0.0° |
| C23 | C21 | C20 | C12 | 178.7° | 179.9° |
| C23 | C21 | C20 | C19 | 0.2° | 0.0° |
| C23 | C24 | O27 | C28 | 175.0° | 180.0° |
| C23 | C24 | O27 | C25 | 179.6° | 180.0° |
| C24 | C23 | C21 | C20 | 0.4° | 0.0° |
| C23 | C24 | C25 | C19 | 0.2° | 0.0° |
| C24 | C23 | C21 | H13 | 179.6° | 180.0° |
| C23 | C24 | C25 | H14 | 179.8° | 180.0° |
| C28 | O27 | C24 | C25 | 5.4° | 0.0° |
| O27 | C28 | H15 | H16 | 119.8° | 120.0° |
| O27 | C28 | C31 | H20 | 180.0° | 60.0° |
| O27 | C28 | C31 | H21 | 60.0° | 60.0° |
| O27 | C28 | C31 | H22 | 60.0° | 180.0° |
| O27 | C24 | C25 | C19 | 179.3° | 180.0° |
| O27 | C24 | C25 | H14 | 0.6° | 0.0° |
| C24 | O27 | C28 | H15 | 53.5° | 60.0° |
| C24 | O27 | C28 | H16 | 66.4° | 59.9° |
| C2 | C3 | C5 | H1 | 180.0° | 180.0° |
| C2 | C3 | C5 | C7 | 0.7° | 0.0° |
| C3 | C2 | C10 | C8 | 0.1° | 0.0° |
| C2 | C3 | C5 | H17 | 179.4° | 180.0° |
| C3 | C2 | C10 | H19 | 179.9° | 180.0° |
| C5 | C3 | C2 | C10 | 0.4° | 0.0° |
| C3 | C5 | C7 | H17 | 180.0° | 179.9° |
| C3 | C5 | C7 | C8 | 0.6° | 0.1° |
| C3 | C5 | C7 | C12 | 179.6° | 180.0° |
| C21 | C20 | C12 | C7 | 75.8° | 80.9° |
| C21 | C20 | C12 | C19 | 178.5° | 180.0° |
| C21 | C20 | C19 | C25 | 0.8° | 0.0° |
| C21 | C20 | C12 | N14 | 160.7° | 158.5° |
| C21 | C20 | C19 | C16 | 179.2° | 180.0° |
| C21 | C20 | C12 | H10 | 41.2° | 37.8° |
| C2 | C10 | C8 | H19 | 180.0° | 180.0° |
| C2 | C10 | C8 | C7 | 0.1° | 0.0° |
| C10 | C2 | C3 | H1 | 179.6° | 180.0° |
| C2 | C10 | C8 | H18 | 179.9° | 179.9° |
| C24 | C25 | C19 | C20 | 0.8° | 0.0° |
| C24 | C25 | C19 | H14 | 180.0° | 180.0° |
| C24 | C25 | C19 | C16 | 179.2° | 180.0° |
| N63 | N65 | N66 | C61 | 0.3° | 0.4° |
| N65 | N63 | N62 | C61 | 0.2° | 0.0° |
| N65 | N63 | N62 | H28 | 179.8° | 179.9° |
| N66 | N65 | N63 | N62 | 0.3° | 0.2° |
| N65 | N66 | C61 | N62 | 0.2° | 0.4° |
| N65 | N66 | C61 | C58 | 179.8° | 179.9° |
| C5 | C7 | C8 | C10 | 0.4° | 0.1° |
| C5 | C7 | C8 | C12 | 179.8° | 179.9° |
| C5 | C7 | C12 | C20 | 114.0° | 104.1° |
| C5 | C7 | C12 | N14 | 119.4° | 133.4° |
| C7 | C5 | C3 | H1 | 179.4° | 180.0° |
| C5 | C7 | C12 | H10 | 3.0° | 14.6° |
| C5 | C7 | C8 | H18 | 179.6° | 179.9° |
| C10 | C8 | C7 | H18 | 180.0° | 180.0° |
| C10 | C8 | C7 | C12 | 179.9° | 180.0° |
| N63 | N62 | C61 | N66 | 0.1° | 0.2° |
| N63 | N62 | C61 | H28 | 180.0° | 179.9° |
| N63 | N62 | C61 | C58 | 180.0° | 180.0° |
| N66 | C61 | N62 | C58 | 180.0° | 179.8° |
| N66 | C61 | C58 | O57 | 32.9° | 174.6° |
| N66 | C61 | C58 | H8 | 152.6° | 54.6° |
| N66 | C61 | C58 | H9 | 86.8° | 65.4° |
| N66 | C61 | N62 | H28 | 179.9° | 179.9° |
| C8 | C7 | C12 | C20 | 65.8° | 76.0° |
| C8 | C7 | C12 | N14 | 60.8° | 46.5° |
| C8 | C7 | C12 | H10 | 177.2° | 165.3° |
| C8 | C7 | C5 | H17 | 179.4° | 180.0° |
| C7 | C8 | C10 | H19 | 179.9° | 179.9° |
| C7 | C12 | C20 | N14 | 123.5° | 120.6° |
| C7 | C12 | C20 | H10 | 117.0° | 118.8° |
| C7 | C12 | C20 | C19 | 105.7° | 99.0° |
| C7 | C12 | N14 | H10 | 116.0° | 118.8° |
| C7 | C12 | N14 | C44 | 76.4° | 81.5° |
| C7 | C12 | N14 | C15 | 105.3° | 98.4° |
| C12 | C7 | C5 | H17 | 0.4° | 0.1° |
| C12 | C7 | C8 | H18 | 0.1° | 0.0° |
| C12 | C20 | C19 | C25 | 179.3° | 179.9° |
| C20 | C12 | N14 | H10 | 119.2° | 120.7° |
| C12 | C20 | C19 | C16 | 2.3° | 0.1° |
| C20 | C12 | N14 | C44 | 158.8° | 157.9° |
| C20 | C12 | N14 | C15 | 19.5° | 22.1° |
| C12 | C20 | C21 | H13 | 1.3° | 0.0° |
| C20 | C19 | C25 | C16 | 178.4° | 180.0° |
| C19 | C20 | C12 | N14 | 17.8° | 21.5° |
| C20 | C19 | C16 | C15 | 21.6° | 20.8° |
| C19 | C20 | C12 | H10 | 137.3° | 142.2° |
| C20 | C19 | C16 | H11 | 142.3° | 99.7° |
| C20 | C19 | C16 | H12 | 99.0° | 141.1° |
| C19 | C20 | C21 | H13 | 179.8° | 180.0° |
| C20 | C19 | C25 | H14 | 179.2° | 180.0° |
| C25 | C19 | C16 | C15 | 160.0° | 159.2° |
| C25 | C19 | C16 | H11 | 39.4° | 80.3° |
| C25 | C19 | C16 | H12 | 79.3° | 38.9° |
| C12 | N14 | C44 | C15 | 178.4° | 180.0° |
| C12 | N14 | C15 | C16 | 0.3° | 0.7° |
| C12 | N14 | C44 | C45 | 79.3° | 85.4° |
| C12 | N14 | C44 | C51 | 99.9° | 94.8° |
| C12 | N14 | C15 | O43 | 179.8° | 179.4° |
| C19 | C16 | C15 | N14 | 20.7° | 21.0° |
| C19 | C16 | C15 | H11 | 120.7° | 120.5° |
| C19 | C16 | C15 | H12 | 120.7° | 120.4° |
| C19 | C16 | C15 | O43 | 159.8° | 158.9° |
| C19 | C16 | H11 | H12 | 117.9° | 119.2° |
| C16 | C19 | C25 | H14 | 0.8° | 0.0° |
| N62 | C61 | C58 | O57 | 147.0° | 5.1° |
| N62 | C61 | C58 | H8 | 27.3° | 125.1° |
| N62 | C61 | C58 | H9 | 93.3° | 114.9° |
| C61 | C58 | O57 | H8 | 119.7° | 120.0° |
| C61 | C58 | O57 | H9 | 119.7° | 120.0° |
| C61 | C58 | O57 | C45 | 87.9° | 176.6° |
| C61 | C58 | H8 | H9 | 120.9° | 120.1° |
| C58 | C61 | N62 | H28 | 0.0° | 0.1° |
| C44 | N14 | C15 | C16 | 178.6° | 179.4° |
| N14 | C44 | C45 | O57 | 1.1° | 0.3° |
| N14 | C44 | C45 | C51 | 179.2° | 179.8° |
| N14 | C44 | C45 | C46 | 179.6° | 179.8° |
| C44 | N14 | C15 | O43 | 1.9° | 0.6° |
| N14 | C44 | C51 | C49 | 179.3° | 179.7° |
| N14 | C44 | C51 | H4 | 0.7° | 0.2° |
| C44 | N14 | C12 | H10 | 39.7° | 37.2° |
| N14 | C15 | C16 | O43 | 179.5° | 179.9° |
| C15 | N14 | C44 | C45 | 99.1° | 94.6° |
| C15 | N14 | C44 | C51 | 81.6° | 85.1° |
| C15 | N14 | C12 | H10 | 138.7° | 142.8° |
| N14 | C15 | C16 | H11 | 141.4° | 99.4° |
| N14 | C15 | C16 | H12 | 99.9° | 141.4° |
| C15 | C16 | H11 | H12 | 118.0° | 119.2° |
| C58 | O57 | C45 | C44 | 177.4° | 175.0° |
| C58 | O57 | C45 | C46 | 3.3° | 4.9° |
| O57 | C58 | H8 | H9 | 120.8° | 119.9° |
| O57 | C45 | C44 | C46 | 179.3° | 179.9° |
| O57 | C45 | C44 | C51 | 179.7° | 179.9° |
| O57 | C45 | C46 | C48 | 179.7° | 179.9° |
| O57 | C45 | C46 | H2 | 0.3° | 0.1° |
| C45 | O57 | C58 | H8 | 31.9° | 56.6° |
| C45 | O57 | C58 | H9 | 152.4° | 63.4° |
| C45 | C44 | C51 | C49 | 0.1° | 0.0° |
| C44 | C45 | C46 | C48 | 0.5° | 0.0° |
| C44 | C45 | C46 | H2 | 179.5° | 180.0° |
| C45 | C44 | C51 | H4 | 179.9° | 180.0° |
| C51 | C44 | C45 | C46 | 0.4° | 0.0° |
| C44 | C51 | C49 | H4 | 180.0° | 179.9° |
| C44 | C51 | C49 | C48 | 0.1° | 0.0° |
| C44 | C51 | C49 | H3 | 179.9° | 180.0° |
| C45 | C46 | C48 | H2 | 180.0° | 180.0° |
| C45 | C46 | C48 | C49 | 0.3° | 0.0° |
| C45 | C46 | C48 | C53 | 179.6° | 179.9° |
| O43 | C15 | C16 | H11 | 39.1° | 80.6° |
| O43 | C15 | C16 | H12 | 79.6° | 38.5° |
| C51 | C49 | C48 | C46 | 0.1° | 0.0° |
| C51 | C49 | C48 | H3 | 180.0° | 179.9° |
| C51 | C49 | C48 | C53 | 179.9° | 179.9° |
| C46 | C48 | C49 | C53 | 180.0° | 179.9° |
| C46 | C48 | C49 | H3 | 179.9° | 179.9° |
| C46 | C48 | C53 | H5 | 90.0° | 90.1° |
| C46 | C48 | C53 | H6 | 150.0° | 150.0° |
| C46 | C48 | C53 | H7 | 30.0° | 29.9° |
| C49 | C48 | C46 | H2 | 179.7° | 180.0° |
| C48 | C49 | C51 | H4 | 179.9° | 180.0° |
| C49 | C48 | C53 | H5 | 90.0° | 90.0° |
| C49 | C48 | C53 | H6 | 30.0° | 29.9° |
| C49 | C48 | C53 | H7 | 149.9° | 150.0° |
| C53 | C48 | C46 | H2 | 0.4° | 0.1° |
| C53 | C48 | C49 | H3 | 0.1° | 0.0° |
| C48 | C53 | H5 | H6 | 120.0° | 120.0° |
| C48 | C53 | H5 | H7 | 120.0° | 120.0° |
| C48 | C53 | H6 | H7 | 120.0° | 120.1° |
| H1 | C3 | C5 | H17 | 0.6° | 0.0° |
| H3 | C49 | C51 | H4 | 0.1° | 0.1° |
| H5 | C53 | H6 | H7 | 120.0° | 120.0° |
| H15 | C28 | C31 | H20 | 59.9° | 180.0° |
| H15 | C28 | C31 | H21 | 60.1° | 60.0° |
| H15 | C28 | C31 | H22 | 179.9° | 60.0° |
| H16 | C28 | C31 | H20 | 59.9° | 60.0° |
| H16 | C28 | C31 | H21 | 179.9° | 179.9° |
| H16 | C28 | C31 | H22 | 60.1° | 59.9° |
| H18 | C8 | C10 | H19 | 0.1° | 0.1° |
| H20 | C31 | H21 | H22 | 120.0° | 120.0° |
| H23 | C36 | C39 | H25 | 60.1° | 60.1° |
| H23 | C36 | C39 | H26 | 59.9° | 180.0° |
| H23 | C36 | C39 | H27 | 179.9° | 59.9° |
| H24 | C36 | C39 | H25 | 60.2° | 60.0° |
| H24 | C36 | C39 | H26 | 179.9° | 59.9° |
| H24 | C36 | C39 | H27 | 59.9° | 180.0° |
| H25 | C39 | H26 | H27 | 120.0° | 120.0° |
