7K6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O05 | C16 | doub | 1.21Å | 1.21Å | |
| C16 | C09 | sing | 1.51Å | 1.52Å | |
| C16 | O04 | sing | 1.34Å | 1.35Å | |
| C09 | C08 | sing | 1.53Å | 1.54Å | |
| C06 | C07 | sing | 1.53Å | 1.54Å | |
| C06 | C05 | sing | 1.53Å | 1.54Å | |
| C08 | C07 | sing | 1.53Å | 1.54Å | |
| C04 | C05 | sing | 1.53Å | 1.53Å | |
| C04 | O02 | sing | 1.43Å | 1.41Å | |
| C25 | C26 | doub | 1.38Å | 1.34Å | Aromatic |
| C25 | C24 | sing | 1.39Å | 1.34Å | Aromatic |
| O02 | C29 | sing | 1.36Å | 1.37Å | |
| C28 | C29 | doub | 1.39Å | 1.35Å | Aromatic |
| C28 | C27 | sing | 1.38Å | 1.34Å | Aromatic |
| C26 | C20 | sing | 1.40Å | 1.35Å | Aromatic |
| O01 | C24 | sing | 1.36Å | 1.36Å | |
| C29 | C30 | sing | 1.39Å | 1.35Å | Aromatic |
| C27 | C21 | doub | 1.40Å | 1.35Å | Aromatic |
| C24 | C23 | doub | 1.39Å | 1.35Å | Aromatic |
| C30 | C31 | doub | 1.38Å | 1.34Å | Aromatic |
| C21 | C31 | sing | 1.40Å | 1.35Å | Aromatic |
| C21 | C18 | sing | 1.47Å | 1.35Å | |
| C20 | C01 | sing | 1.47Å | 1.34Å | |
| C20 | C22 | doub | 1.40Å | 1.35Å | Aromatic |
| C18 | C01 | doub | 1.36Å | 1.35Å | |
| C18 | C19 | sing | 1.53Å | 1.52Å | |
| C01 | C02 | sing | 1.53Å | 1.53Å | |
| C23 | C22 | sing | 1.38Å | 1.34Å | Aromatic |
| O08 | C19 | sing | 1.47Å | 1.40Å | |
| O08 | C02 | sing | 1.47Å | 1.40Å | |
| C19 | C17 | sing | 1.56Å | 1.53Å | |
| C02 | C03 | sing | 1.56Å | 1.53Å | |
| C12 | C11 | doub | 1.38Å | 1.34Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.34Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.35Å | Aromatic |
| C17 | C03 | sing | 1.55Å | 1.54Å | |
| C17 | S01 | sing | 1.81Å | 1.75Å | |
| BR1 | C13 | sing | 1.89Å | 1.89Å | |
| C13 | C14 | doub | 1.38Å | 1.34Å | Aromatic |
| C10 | O03 | sing | 1.36Å | 1.37Å | |
| C10 | C15 | doub | 1.39Å | 1.35Å | Aromatic |
| O03 | S01 | sing | 1.52Å | 1.68Å | |
| O06 | S01 | doub | 1.42Å | 1.46Å | |
| S01 | O07 | doub | 1.42Å | 1.46Å | |
| C14 | C15 | sing | 1.38Å | 1.34Å | Aromatic |
| C02 | H1 | sing | 1.09Å | 1.10Å | |
| C03 | H2 | sing | 1.09Å | 1.10Å | |
| C03 | H3 | sing | 1.09Å | 1.10Å | |
| C04 | H4 | sing | 1.09Å | 1.10Å | |
| C04 | H5 | sing | 1.09Å | 1.10Å | |
| C05 | H6 | sing | 1.09Å | 1.10Å | |
| C05 | H7 | sing | 1.09Å | 1.10Å | |
| C06 | H8 | sing | 1.09Å | 1.10Å | |
| C06 | H9 | sing | 1.09Å | 1.10Å | |
| C07 | H10 | sing | 1.09Å | 1.10Å | |
| C07 | H11 | sing | 1.09Å | 1.10Å | |
| C08 | H12 | sing | 1.09Å | 1.10Å | |
| C08 | H13 | sing | 1.09Å | 1.10Å | |
| C09 | H14 | sing | 1.09Å | 1.10Å | |
| C09 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.08Å | 1.08Å | |
| C12 | H17 | sing | 1.08Å | 1.08Å | |
| C14 | H18 | sing | 1.08Å | 1.08Å | |
| C15 | H19 | sing | 1.08Å | 1.08Å | |
| O04 | H20 | sing | 0.97Å | 0.95Å | |
| C17 | H21 | sing | 1.09Å | 1.10Å | |
| C19 | H22 | sing | 1.09Å | 1.10Å | |
| C22 | H23 | sing | 1.08Å | 1.08Å | |
| C23 | H24 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C30 | H29 | sing | 1.08Å | 1.08Å | |
| C31 | H30 | sing | 1.08Å | 1.08Å | |
| O01 | H31 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O05 | C16 | C09 | 127.4° | 120.0° |
| O05 | C16 | O04 | 121.5° | 120.0° |
| C09 | C16 | O04 | 111.2° | 120.0° |
| C16 | C09 | C08 | 113.6° | 109.5° |
| C16 | C09 | H14 | 108.4° | 109.5° |
| C16 | C09 | H15 | 108.4° | 109.5° |
| C16 | O04 | H20 | 109.5° | 117.0° |
| C09 | C08 | C07 | 112.2° | 109.4° |
| C09 | C08 | H12 | 108.8° | 109.5° |
| C09 | C08 | H13 | 108.8° | 109.4° |
| C08 | C09 | H14 | 108.4° | 109.5° |
| C08 | C09 | H15 | 108.4° | 109.4° |
| C07 | C06 | C05 | 112.1° | 109.4° |
| C06 | C07 | C08 | 111.6° | 109.4° |
| C07 | C06 | H8 | 108.8° | 109.5° |
| C07 | C06 | H9 | 108.8° | 109.5° |
| C06 | C07 | H10 | 108.9° | 109.5° |
| C06 | C07 | H11 | 108.9° | 109.4° |
| C06 | C05 | C04 | 111.0° | 109.4° |
| C06 | C05 | H6 | 109.1° | 109.5° |
| C06 | C05 | H7 | 109.1° | 109.4° |
| C05 | C06 | H8 | 108.8° | 109.5° |
| C05 | C06 | H9 | 108.8° | 109.4° |
| C08 | C07 | H10 | 108.9° | 109.5° |
| C08 | C07 | H11 | 108.9° | 109.5° |
| C07 | C08 | H12 | 108.8° | 109.5° |
| C07 | C08 | H13 | 108.8° | 109.5° |
| C05 | C04 | O02 | 110.7° | 109.4° |
| C05 | C04 | H4 | 109.2° | 109.5° |
| C05 | C04 | H5 | 109.1° | 109.5° |
| C04 | C05 | H6 | 109.1° | 109.5° |
| C04 | C05 | H7 | 109.1° | 109.5° |
| C04 | O02 | C29 | 118.2° | 117.0° |
| O02 | C04 | H4 | 109.2° | 109.5° |
| O02 | C04 | H5 | 109.2° | 109.4° |
| C26 | C25 | C24 | 121.5° | 120.1° |
| C25 | C26 | C20 | 121.4° | 119.9° |
| C26 | C25 | H25 | 119.3° | 120.0° |
| C25 | C26 | H26 | 119.3° | 120.1° |
| C25 | C24 | O01 | 120.9° | 119.9° |
| C25 | C24 | C23 | 117.6° | 120.2° |
| C24 | C25 | H25 | 119.2° | 119.9° |
| O02 | C29 | C28 | 118.7° | 119.9° |
| O02 | C29 | C30 | 125.6° | 119.9° |
| C29 | C28 | C27 | 122.9° | 120.1° |
| C28 | C29 | C30 | 115.7° | 120.2° |
| C29 | C28 | H28 | 118.6° | 119.9° |
| C28 | C27 | C21 | 121.2° | 119.9° |
| C28 | C27 | H27 | 119.4° | 120.0° |
| C27 | C28 | H28 | 118.6° | 119.9° |
| C26 | C20 | C01 | 123.2° | 120.1° |
| C26 | C20 | C22 | 116.9° | 119.8° |
| C20 | C26 | H26 | 119.3° | 120.0° |
| O01 | C24 | C23 | 121.6° | 119.8° |
| C24 | O01 | H31 | 109.5° | 114.0° |
| C29 | C30 | C31 | 121.5° | 120.1° |
| C29 | C30 | H29 | 119.3° | 119.9° |
| C27 | C21 | C31 | 116.1° | 119.8° |
| C27 | C21 | C18 | 121.4° | 120.1° |
| C21 | C27 | H27 | 119.4° | 120.1° |
| C24 | C23 | C22 | 121.0° | 120.1° |
| C24 | C23 | H24 | 119.5° | 120.0° |
| C30 | C31 | C21 | 122.6° | 119.9° |
| C31 | C30 | H29 | 119.3° | 120.0° |
| C30 | C31 | H30 | 118.7° | 120.1° |
| C31 | C21 | C18 | 122.3° | 120.1° |
| C21 | C31 | H30 | 118.7° | 120.1° |
| C21 | C18 | C01 | 136.9° | 127.0° |
| C21 | C18 | C19 | 119.7° | 127.1° |
| C01 | C20 | C22 | 119.9° | 120.2° |
| C20 | C01 | C18 | 133.9° | 127.0° |
| C20 | C01 | C02 | 121.4° | 127.0° |
| C20 | C22 | C23 | 121.7° | 119.9° |
| C20 | C22 | H23 | 119.1° | 120.0° |
| C01 | C18 | C19 | 103.2° | 106.0° |
| C18 | C01 | C02 | 104.7° | 106.0° |
| C18 | C19 | O08 | 105.4° | 100.7° |
| C18 | C19 | C17 | 101.3° | 105.1° |
| C18 | C19 | H22 | 114.6° | 115.7° |
| C01 | C02 | O08 | 104.5° | 100.7° |
| C01 | C02 | C03 | 108.0° | 105.1° |
| C01 | C02 | H1 | 113.6° | 115.7° |
| C23 | C22 | H23 | 119.1° | 120.1° |
| C22 | C23 | H24 | 119.5° | 119.9° |
| C19 | O08 | C02 | 95.9° | 97.0° |
| O08 | C19 | C17 | 102.3° | 101.0° |
| O08 | C19 | H22 | 116.9° | 116.5° |
| O08 | C02 | C03 | 99.7° | 101.0° |
| O08 | C02 | H1 | 116.0° | 116.5° |
| C19 | C17 | C03 | 101.3° | 102.0° |
| C19 | C17 | S01 | 107.5° | 110.9° |
| C19 | C17 | H21 | 111.5° | 111.0° |
| C17 | C19 | H22 | 114.4° | 115.6° |
| C02 | C03 | C17 | 98.2° | 101.9° |
| C03 | C02 | H1 | 113.7° | 115.6° |
| C02 | C03 | H2 | 112.2° | 110.9° |
| C02 | C03 | H3 | 112.2° | 111.0° |
| C11 | C12 | C13 | 119.3° | 120.0° |
| C12 | C11 | C10 | 122.0° | 119.9° |
| C12 | C11 | H16 | 119.0° | 120.0° |
| C11 | C12 | H17 | 120.4° | 120.0° |
| C12 | C13 | BR1 | 120.2° | 119.9° |
| C12 | C13 | C14 | 120.3° | 120.1° |
| C13 | C12 | H17 | 120.4° | 120.0° |
| C11 | C10 | O03 | 120.4° | 120.0° |
| C11 | C10 | C15 | 117.1° | 119.9° |
| C10 | C11 | H16 | 119.0° | 120.0° |
| C03 | C17 | S01 | 116.3° | 110.9° |
| C17 | C03 | H2 | 112.2° | 110.9° |
| C17 | C03 | H3 | 112.2° | 111.0° |
| C03 | C17 | H21 | 111.3° | 110.9° |
| C17 | S01 | O03 | 104.4° | 104.5° |
| C17 | S01 | O06 | 112.6° | 110.6° |
| C17 | S01 | O07 | 115.0° | 110.5° |
| S01 | C17 | H21 | 108.7° | 110.8° |
| BR1 | C13 | C14 | 119.6° | 120.0° |
| C13 | C14 | C15 | 119.5° | 120.0° |
| C13 | C14 | H18 | 120.2° | 120.0° |
| O03 | C10 | C15 | 122.4° | 120.0° |
| C10 | O03 | S01 | 119.7° | 114.0° |
| C10 | C15 | C14 | 121.8° | 120.0° |
| C10 | C15 | H19 | 119.1° | 120.1° |
| O03 | S01 | O06 | 97.6° | 104.3° |
| O03 | S01 | O07 | 99.6° | 104.3° |
| O06 | S01 | O07 | 122.8° | 121.0° |
| C15 | C14 | H18 | 120.3° | 120.0° |
| C14 | C15 | H19 | 119.1° | 120.0° |
| H2 | C03 | H3 | 109.5° | 110.8° |
| H4 | C04 | H5 | 109.5° | 109.4° |
| H6 | C05 | H7 | 109.5° | 109.5° |
| H8 | C06 | H9 | 109.5° | 109.4° |
| H10 | C07 | H11 | 109.5° | 109.5° |
| H12 | C08 | H13 | 109.5° | 109.5° |
| H14 | C09 | H15 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O05 | C16 | C09 | O04 | 179.8° | 180.0° |
| O05 | C16 | C09 | C08 | 132.0° | 0.0° |
| O05 | C16 | C09 | H14 | 107.4° | 120.0° |
| O05 | C16 | C09 | H15 | 11.3° | 120.0° |
| O05 | C16 | O04 | H20 | 0.0° | 0.0° |
| C16 | C09 | C08 | H14 | 120.6° | 120.0° |
| C16 | C09 | C08 | H15 | 120.6° | 120.0° |
| C16 | C09 | C08 | C07 | 129.0° | 180.0° |
| C16 | C09 | C08 | H12 | 110.5° | 60.0° |
| C16 | C09 | C08 | H13 | 8.6° | 60.1° |
| C16 | C09 | H14 | H15 | 118.1° | 120.0° |
| C09 | C16 | O04 | H20 | 179.8° | 180.0° |
| O04 | C16 | C09 | C08 | 47.8° | 180.0° |
| O04 | C16 | C09 | H14 | 72.8° | 59.9° |
| O04 | C16 | C09 | H15 | 168.4° | 60.0° |
| C09 | C08 | C07 | C06 | 82.6° | 180.0° |
| C09 | C08 | C07 | H12 | 120.4° | 120.0° |
| C09 | C08 | C07 | H13 | 120.4° | 119.9° |
| C09 | C08 | C07 | H10 | 37.7° | 60.0° |
| C09 | C08 | C07 | H11 | 157.1° | 60.1° |
| C09 | C08 | H12 | H13 | 118.8° | 120.0° |
| C08 | C09 | H14 | H15 | 118.1° | 120.0° |
| C07 | C06 | C05 | H8 | 120.4° | 120.0° |
| C07 | C06 | C05 | H9 | 120.4° | 120.0° |
| C06 | C07 | C08 | H10 | 120.3° | 120.0° |
| C06 | C07 | C08 | H11 | 120.3° | 119.9° |
| C07 | C06 | C05 | C04 | 166.7° | NaN° |
| C07 | C06 | C05 | H6 | 46.4° | 60.0° |
| C07 | C06 | C05 | H7 | 73.1° | 60.0° |
| C07 | C06 | H8 | H9 | 118.8° | 120.1° |
| C06 | C07 | H10 | H11 | 119.0° | 120.0° |
| C06 | C07 | C08 | H12 | 37.8° | 60.0° |
| C06 | C07 | C08 | H13 | 157.0° | 60.1° |
| C05 | C06 | C07 | C08 | 161.6° | 180.0° |
| C06 | C05 | C04 | H6 | 120.2° | 120.0° |
| C06 | C05 | C04 | H7 | 120.2° | 119.9° |
| C06 | C05 | C04 | O02 | 170.1° | 180.0° |
| C06 | C05 | C04 | H4 | 49.9° | 60.0° |
| C06 | C05 | C04 | H5 | 69.7° | 60.0° |
| C06 | C05 | H6 | H7 | 119.3° | 120.0° |
| C05 | C06 | H8 | H9 | 118.8° | 119.9° |
| C05 | C06 | C07 | H10 | 78.0° | 60.0° |
| C05 | C06 | C07 | H11 | 41.3° | 60.0° |
| C08 | C07 | C06 | H8 | 78.0° | 60.0° |
| C08 | C07 | C06 | H9 | 41.2° | 60.0° |
| C08 | C07 | H10 | H11 | 119.0° | 120.1° |
| C07 | C08 | H12 | H13 | 118.8° | 120.0° |
| C07 | C08 | C09 | H14 | 8.4° | 60.0° |
| C07 | C08 | C09 | H15 | 110.3° | 60.0° |
| C05 | C04 | O02 | H4 | 120.2° | 120.0° |
| C05 | C04 | O02 | H5 | 120.2° | 120.0° |
| C05 | C04 | O02 | C29 | 150.8° | 180.0° |
| C05 | C04 | H4 | H5 | 119.4° | 120.1° |
| C04 | C05 | H6 | H7 | 119.3° | 120.0° |
| C04 | C05 | C06 | H8 | 72.9° | 60.0° |
| C04 | C05 | C06 | H9 | 46.3° | 60.0° |
| C04 | O02 | C29 | C28 | 18.9° | 180.0° |
| C04 | O02 | C29 | C30 | 160.6° | 0.0° |
| O02 | C04 | H4 | H5 | 119.5° | 120.0° |
| O02 | C04 | C05 | H6 | 69.7° | 60.0° |
| O02 | C04 | C05 | H7 | 49.9° | 60.0° |
| C26 | C25 | C24 | H25 | 180.0° | 179.4° |
| C25 | C26 | C20 | H26 | 180.0° | 179.3° |
| C26 | C25 | C24 | O01 | 179.6° | 179.7° |
| C26 | C25 | C24 | C23 | 0.4° | 0.4° |
| C25 | C26 | C20 | C01 | 179.1° | 179.7° |
| C25 | C26 | C20 | C22 | 0.5° | 0.6° |
| C24 | C25 | C26 | C20 | 0.5° | 0.7° |
| C25 | C24 | O01 | C23 | 179.1° | 179.9° |
| C25 | C24 | C23 | C22 | 0.4° | 0.0° |
| C25 | C24 | C23 | H24 | 179.6° | 179.9° |
| C24 | C25 | C26 | H26 | 179.5° | 180.0° |
| C25 | C24 | O01 | H31 | 180.0° | 90.0° |
| O02 | C29 | C28 | C30 | 179.5° | 179.9° |
| O02 | C29 | C28 | C27 | 179.7° | 180.0° |
| O02 | C29 | C30 | C31 | 179.4° | 180.0° |
| C29 | O02 | C04 | H4 | 89.0° | 60.0° |
| C29 | O02 | C04 | H5 | 30.7° | 60.0° |
| O02 | C29 | C28 | H28 | 0.4° | 0.1° |
| O02 | C29 | C30 | H29 | 0.6° | 0.1° |
| C29 | C28 | C27 | H28 | 180.0° | 179.9° |
| C29 | C28 | C27 | C21 | 1.0° | 0.1° |
| C28 | C29 | C30 | C31 | 0.1° | 0.0° |
| C29 | C28 | C27 | H27 | 179.0° | 179.9° |
| C28 | C29 | C30 | H29 | 179.9° | 180.0° |
| C27 | C28 | C29 | C30 | 0.1° | 0.1° |
| C28 | C27 | C21 | H27 | 180.0° | 180.0° |
| C28 | C27 | C21 | C31 | 2.3° | 0.0° |
| C28 | C27 | C21 | C18 | 177.5° | 179.7° |
| C26 | C20 | C01 | C22 | 178.5° | 179.6° |
| C26 | C20 | C01 | C18 | 38.5° | 115.7° |
| C26 | C20 | C01 | C02 | 140.5° | 64.7° |
| C26 | C20 | C22 | C23 | 0.5° | 0.3° |
| C26 | C20 | C22 | H23 | 179.5° | 179.7° |
| C20 | C26 | C25 | H25 | 179.5° | 179.9° |
| O01 | C24 | C23 | C22 | 179.6° | 179.9° |
| O01 | C24 | C23 | H24 | 0.4° | 0.0° |
| O01 | C24 | C25 | H25 | 0.4° | 0.3° |
| C29 | C30 | C31 | H29 | 180.0° | 180.0° |
| C29 | C30 | C31 | C21 | 1.5° | 0.0° |
| C30 | C29 | C28 | H28 | 179.9° | 180.0° |
| C29 | C30 | C31 | H30 | 178.5° | 179.8° |
| C27 | C21 | C31 | C30 | 2.5° | 0.0° |
| C27 | C21 | C31 | C18 | 175.2° | 179.8° |
| C27 | C21 | C18 | C01 | 140.7° | 114.7° |
| C27 | C21 | C18 | C19 | 46.4° | 65.2° |
| C21 | C27 | C28 | H28 | 179.0° | 180.0° |
| C27 | C21 | C31 | H30 | 177.5° | 179.8° |
| C24 | C23 | C22 | C20 | 0.5° | 0.0° |
| C24 | C23 | C22 | H24 | 180.0° | 179.9° |
| C24 | C23 | C22 | H23 | 179.5° | 180.0° |
| C23 | C24 | C25 | H25 | 179.6° | 179.8° |
| C23 | C24 | O01 | H31 | 0.9° | 90.1° |
| C30 | C31 | C21 | H30 | 180.0° | 179.8° |
| C30 | C31 | C21 | C18 | 177.7° | 179.8° |
| C31 | C21 | C18 | C01 | 44.4° | 65.0° |
| C31 | C21 | C18 | C19 | 128.5° | 115.0° |
| C31 | C21 | C27 | H27 | 177.8° | 180.0° |
| C21 | C31 | C30 | H29 | 178.5° | 179.9° |
| C21 | C18 | C01 | C20 | 5.4° | 0.3° |
| C21 | C18 | C01 | C19 | 173.7° | 180.0° |
| C21 | C18 | C01 | C02 | 175.5° | 180.0° |
| C21 | C18 | C19 | O08 | 152.4° | 147.8° |
| C21 | C18 | C19 | C17 | 101.3° | 107.5° |
| C21 | C18 | C19 | H22 | 22.4° | 21.3° |
| C18 | C21 | C27 | H27 | 2.5° | 0.2° |
| C18 | C21 | C31 | H30 | 2.3° | 0.0° |
| C20 | C01 | C18 | C02 | 179.1° | 179.7° |
| C20 | C01 | C18 | C19 | 179.1° | 179.7° |
| C01 | C20 | C22 | C23 | 179.1° | 179.9° |
| C20 | C01 | C02 | O08 | 150.1° | 147.6° |
| C20 | C01 | C02 | C03 | 104.4° | 107.8° |
| C20 | C01 | C02 | H1 | 22.7° | 21.0° |
| C01 | C20 | C22 | H23 | 0.9° | 0.1° |
| C01 | C20 | C26 | H26 | 0.9° | 0.4° |
| C22 | C20 | C01 | C18 | 143.0° | 64.7° |
| C22 | C20 | C01 | C02 | 38.1° | 114.9° |
| C20 | C22 | C23 | H23 | 180.0° | 180.0° |
| C20 | C22 | C23 | H24 | 179.5° | 180.0° |
| C22 | C20 | C26 | H26 | 179.5° | 180.0° |
| C01 | C18 | C19 | O08 | 32.6° | 32.1° |
| C18 | C01 | C02 | O08 | 29.1° | 32.1° |
| C01 | C18 | C19 | C17 | 73.7° | 72.5° |
| C18 | C01 | C02 | C03 | 76.4° | 72.5° |
| C18 | C01 | C02 | H1 | 156.5° | 158.7° |
| C01 | C18 | C19 | H22 | 162.6° | 158.7° |
| C19 | C18 | C01 | C02 | 1.8° | 0.0° |
| C18 | C19 | O08 | C17 | 105.6° | 107.9° |
| C18 | C19 | O08 | H22 | 128.7° | 125.9° |
| C18 | C19 | O08 | C02 | 49.0° | 50.5° |
| C18 | C19 | C17 | H22 | 123.9° | 128.8° |
| C18 | C19 | C17 | C03 | 81.8° | 69.6° |
| C18 | C19 | C17 | S01 | 155.7° | 172.2° |
| C18 | C19 | C17 | H21 | 36.7° | 48.5° |
| C01 | C02 | O08 | C19 | 47.0° | 50.5° |
| C01 | C02 | O08 | C03 | 111.6° | 107.9° |
| C01 | C02 | O08 | H1 | 125.9° | 126.0° |
| C01 | C02 | C03 | H1 | 127.1° | 128.8° |
| C01 | C02 | C03 | C17 | 63.3° | 69.6° |
| C01 | C02 | C03 | H2 | 54.8° | 48.5° |
| C01 | C02 | C03 | H3 | 178.6° | 172.2° |
| O08 | C19 | C17 | H22 | 127.4° | 126.8° |
| C19 | O08 | C02 | C03 | 64.5° | 57.4° |
| O08 | C19 | C17 | C03 | 26.9° | 34.8° |
| O08 | C19 | C17 | S01 | 95.5° | 83.4° |
| C19 | O08 | C02 | H1 | 172.9° | 176.5° |
| O08 | C19 | C17 | H21 | 145.5° | 152.9° |
| C02 | O08 | C19 | C17 | 56.6° | 57.4° |
| O08 | C02 | C03 | H1 | 124.2° | 126.8° |
| O08 | C02 | C03 | C17 | 45.5° | 34.8° |
| O08 | C02 | C03 | H2 | 163.6° | 152.9° |
| O08 | C02 | C03 | H3 | 72.7° | 83.4° |
| C02 | O08 | C19 | H22 | 177.7° | 176.5° |
| C19 | C17 | C03 | C02 | 10.7° | 0.0° |
| C19 | C17 | C03 | S01 | 116.1° | 118.2° |
| C19 | C17 | C03 | H21 | 118.6° | 118.2° |
| C19 | C17 | S01 | H21 | 120.8° | 123.8° |
| C19 | C17 | S01 | O03 | 55.8° | 170.0° |
| C19 | C17 | S01 | O06 | 48.9° | 58.4° |
| C19 | C17 | S01 | O07 | 163.8° | 78.4° |
| C19 | C17 | C03 | H2 | 128.8° | 118.1° |
| C19 | C17 | C03 | H3 | 107.4° | 118.2° |
| C02 | C03 | C17 | H2 | 118.1° | 118.1° |
| C02 | C03 | C17 | H3 | 118.1° | 118.2° |
| C02 | C03 | C17 | S01 | 126.8° | 118.2° |
| C02 | C03 | H2 | H3 | 125.2° | 123.7° |
| C02 | C03 | C17 | H21 | 108.0° | 118.2° |
| C11 | C12 | C13 | H17 | 180.0° | 180.0° |
| C12 | C11 | C10 | H16 | 180.0° | 180.0° |
| C11 | C12 | C13 | BR1 | 179.9° | 180.0° |
| C11 | C12 | C13 | C14 | 0.4° | 0.1° |
| C12 | C11 | C10 | O03 | 179.5° | 180.0° |
| C12 | C11 | C10 | C15 | 0.9° | 0.3° |
| C13 | C12 | C11 | C10 | 0.2° | 0.0° |
| C12 | C13 | BR1 | C14 | 179.7° | 179.9° |
| C12 | C13 | C14 | C15 | 1.3° | 0.4° |
| C13 | C12 | C11 | H16 | 179.7° | 180.0° |
| C12 | C13 | C14 | H18 | 178.7° | 180.0° |
| C11 | C10 | O03 | C15 | 178.5° | 179.7° |
| C11 | C10 | O03 | S01 | 134.8° | 89.6° |
| C11 | C10 | C15 | C14 | 1.7° | 0.6° |
| C10 | C11 | C12 | H17 | 179.7° | 180.0° |
| C11 | C10 | C15 | H19 | 178.3° | 179.7° |
| C03 | C17 | S01 | H21 | 126.6° | 123.7° |
| C03 | C17 | S01 | O03 | 168.4° | 57.4° |
| C03 | C17 | S01 | O06 | 63.7° | 54.2° |
| C03 | C17 | S01 | O07 | 83.5° | 169.1° |
| C17 | C03 | C02 | H1 | 169.6° | 161.6° |
| C17 | C03 | H2 | H3 | 125.3° | 123.8° |
| C03 | C17 | C19 | H22 | 154.3° | 161.5° |
| C17 | S01 | O03 | C10 | 145.8° | 74.6° |
| C17 | S01 | O03 | O06 | 115.7° | 116.1° |
| C17 | S01 | O03 | O07 | 119.1° | 116.0° |
| C17 | S01 | O06 | O07 | 144.3° | 131.5° |
| S01 | C17 | C03 | H2 | 115.1° | 123.7° |
| S01 | C17 | C03 | H3 | 8.7° | 0.0° |
| S01 | C17 | C19 | H22 | 31.9° | 43.4° |
| BR1 | C13 | C14 | C15 | 179.1° | 179.7° |
| BR1 | C13 | C12 | H17 | 0.1° | 0.0° |
| BR1 | C13 | C14 | H18 | 1.0° | 0.1° |
| C13 | C14 | C15 | C10 | 2.0° | 0.6° |
| C13 | C14 | C15 | H18 | 180.0° | 179.6° |
| C14 | C13 | C12 | H17 | 179.5° | 179.9° |
| C13 | C14 | C15 | H19 | 178.0° | 179.6° |
| C10 | O03 | S01 | O06 | 30.1° | 169.3° |
| C10 | O03 | S01 | O07 | 95.1° | 41.4° |
| O03 | C10 | C15 | C14 | 179.7° | 179.7° |
| O03 | C10 | C11 | H16 | 0.5° | 0.1° |
| O03 | C10 | C15 | H19 | 0.3° | 0.0° |
| C15 | C10 | O03 | S01 | 46.6° | 90.1° |
| C10 | C15 | C14 | H19 | 180.0° | 179.7° |
| C15 | C10 | C11 | H16 | 179.1° | 179.8° |
| C10 | C15 | C14 | H18 | 178.0° | 179.7° |
| O03 | S01 | O06 | O07 | 106.6° | 116.8° |
| O03 | S01 | C17 | H21 | 65.0° | 66.2° |
| O06 | S01 | C17 | H21 | 169.8° | 177.9° |
| O07 | S01 | C17 | H21 | 43.0° | 45.4° |
| H1 | C02 | C03 | H2 | 72.2° | 80.3° |
| H1 | C02 | C03 | H3 | 51.5° | 43.3° |
| H2 | C03 | C17 | H21 | 10.2° | 0.1° |
| H3 | C03 | C17 | H21 | 133.9° | 123.6° |
| H4 | C04 | C05 | H6 | 170.1° | 60.0° |
| H4 | C04 | C05 | H7 | 70.3° | 179.9° |
| H5 | C04 | C05 | H6 | 50.5° | 180.0° |
| H5 | C04 | C05 | H7 | 170.1° | 59.9° |
| H6 | C05 | C06 | H8 | 166.8° | 179.9° |
| H6 | C05 | C06 | H9 | 74.0° | 60.0° |
| H7 | C05 | C06 | H8 | 47.3° | 60.0° |
| H7 | C05 | C06 | H9 | 166.5° | 179.9° |
| H8 | C06 | C07 | H10 | 42.3° | 180.0° |
| H8 | C06 | C07 | H11 | 161.7° | 60.0° |
| H9 | C06 | C07 | H10 | 161.5° | 60.0° |
| H9 | C06 | C07 | H11 | 79.1° | 180.0° |
| H10 | C07 | C08 | H12 | 158.1° | 180.0° |
| H10 | C07 | C08 | H13 | 82.7° | 59.9° |
| H11 | C07 | C08 | H12 | 82.5° | 59.9° |
| H11 | C07 | C08 | H13 | 36.7° | 180.0° |
| H12 | C08 | C09 | H14 | 128.8° | 180.0° |
| H12 | C08 | C09 | H15 | 10.1° | 60.0° |
| H13 | C08 | C09 | H14 | 112.0° | 60.0° |
| H13 | C08 | C09 | H15 | 129.3° | 179.9° |
| H16 | C11 | C12 | H17 | 0.3° | 0.0° |
| H18 | C14 | C15 | H19 | 2.0° | 0.0° |
| H21 | C17 | C19 | H22 | 87.2° | 80.3° |
| H23 | C22 | C23 | H24 | 0.5° | 0.1° |
| H25 | C25 | C26 | H26 | 0.5° | 0.6° |
| H27 | C27 | C28 | H28 | 1.0° | 0.0° |
| H29 | C30 | C31 | H30 | 1.5° | 0.3° |
