7J9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O02 | C11 | sing | 1.36Å | 1.36Å | |
| C11 | C12 | doub | 1.39Å | 1.34Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.34Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.34Å | Aromatic |
| C10 | C09 | doub | 1.38Å | 1.34Å | Aromatic |
| C13 | C07 | doub | 1.40Å | 1.35Å | Aromatic |
| C09 | C07 | sing | 1.40Å | 1.35Å | Aromatic |
| C07 | C01 | sing | 1.47Å | 1.35Å | |
| C01 | C05 | doub | 1.36Å | 1.35Å | |
| C01 | C02 | sing | 1.53Å | 1.53Å | |
| C14 | C15 | doub | 1.38Å | 1.34Å | Aromatic |
| C14 | C08 | sing | 1.40Å | 1.35Å | Aromatic |
| C05 | C08 | sing | 1.47Å | 1.35Å | |
| C05 | C06 | sing | 1.53Å | 1.52Å | |
| C15 | C16 | sing | 1.39Å | 1.34Å | Aromatic |
| C08 | C18 | doub | 1.40Å | 1.35Å | Aromatic |
| C02 | O01 | sing | 1.47Å | 1.41Å | |
| C02 | C03 | sing | 1.56Å | 1.53Å | |
| C16 | O03 | sing | 1.36Å | 1.37Å | |
| C16 | C17 | doub | 1.39Å | 1.35Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.34Å | Aromatic |
| O01 | C06 | sing | 1.47Å | 1.40Å | |
| C06 | C04 | sing | 1.56Å | 1.54Å | |
| C03 | C04 | sing | 1.55Å | 1.55Å | |
| C04 | S01 | sing | 1.81Å | 1.77Å | |
| O07 | S01 | doub | 1.42Å | 1.46Å | |
| S01 | O04 | doub | 1.42Å | 1.68Å | |
| S01 | O08 | sing | 1.52Å | 1.46Å | |
| C02 | H2 | sing | 1.09Å | 1.10Å | |
| C03 | H3 | sing | 1.09Å | 1.10Å | |
| C03 | H4 | sing | 1.09Å | 1.10Å | |
| C04 | H5 | sing | 1.09Å | 1.10Å | |
| C06 | H7 | sing | 1.09Å | 1.10Å | |
| C09 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | H13 | sing | 1.08Å | 1.08Å | |
| C17 | H14 | sing | 1.08Å | 1.08Å | |
| C18 | H15 | sing | 1.08Å | 1.08Å | |
| O02 | H16 | sing | 0.97Å | 0.95Å | |
| O08 | C1 | sing | 1.36Å | 20.60Å | |
| C1 | C2 | sing | 1.39Å | 0.00Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 0.00Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 0.00Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 0.00Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 0.00Å | Aromatic |
| C6 | C1 | doub | 1.39Å | 0.00Å | Aromatic |
| C4 | BR1 | sing | 1.89Å | 0.00Å | |
| O03 | C7 | sing | 1.43Å | 24.75Å | |
| C7 | C8 | sing | 1.53Å | 0.00Å | |
| C8 | C9 | sing | 1.53Å | 0.00Å | |
| C9 | C19 | sing | 1.53Å | 0.00Å | |
| C19 | C20 | sing | 1.53Å | 0.00Å | |
| C20 | C21 | sing | 1.51Å | 0.00Å | |
| C21 | O1 | doub | 1.21Å | 0.00Å | |
| C21 | O2 | sing | 1.34Å | 0.00Å | |
| C2 | H17 | sing | 1.08Å | 0.00Å | |
| C3 | H18 | sing | 1.08Å | 0.00Å | |
| C5 | H19 | sing | 1.08Å | 0.00Å | |
| C6 | H20 | sing | 1.08Å | 0.00Å | |
| C7 | H21 | sing | 1.09Å | 0.00Å | |
| C7 | H22 | sing | 1.09Å | 0.00Å | |
| C8 | H23 | sing | 1.09Å | 0.00Å | |
| C8 | H24 | sing | 1.09Å | 0.00Å | |
| C9 | H25 | sing | 1.09Å | 0.00Å | |
| C9 | H26 | sing | 1.09Å | 0.00Å | |
| C19 | H27 | sing | 1.09Å | 0.00Å | |
| C19 | H28 | sing | 1.09Å | 0.00Å | |
| C20 | H29 | sing | 1.09Å | 0.00Å | |
| C20 | H30 | sing | 1.09Å | 0.00Å | |
| O2 | H31 | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O02 | C11 | C12 | 121.5° | 119.9° |
| O02 | C11 | C10 | 120.7° | 119.9° |
| C11 | O02 | H16 | 109.5° | 114.0° |
| C12 | C11 | C10 | 117.8° | 120.2° |
| C11 | C12 | C13 | 120.9° | 120.1° |
| C11 | C12 | H10 | 119.5° | 120.0° |
| C11 | C10 | C09 | 121.1° | 120.1° |
| C11 | C10 | H9 | 119.5° | 120.0° |
| C12 | C13 | C07 | 121.6° | 119.9° |
| C13 | C12 | H10 | 119.6° | 120.0° |
| C12 | C13 | H11 | 119.2° | 120.0° |
| C10 | C09 | C07 | 121.8° | 119.9° |
| C10 | C09 | H8 | 119.1° | 120.1° |
| C09 | C10 | H9 | 119.4° | 119.9° |
| C13 | C07 | C09 | 116.8° | 119.8° |
| C13 | C07 | C01 | 123.7° | 120.1° |
| C07 | C13 | H11 | 119.2° | 120.1° |
| C09 | C07 | C01 | 119.5° | 120.1° |
| C07 | C09 | H8 | 119.1° | 120.1° |
| C07 | C01 | C05 | 133.2° | 127.0° |
| C07 | C01 | C02 | 120.3° | 127.0° |
| C05 | C01 | C02 | 104.4° | 105.9° |
| C01 | C05 | C08 | 133.9° | 127.0° |
| C01 | C05 | C06 | 103.6° | 106.0° |
| C01 | C02 | O01 | 102.5° | 100.7° |
| C01 | C02 | C03 | 109.1° | 105.1° |
| C01 | C02 | H2 | 113.6° | 115.6° |
| C15 | C14 | C08 | 122.3° | 119.9° |
| C14 | C15 | C16 | 122.7° | 120.1° |
| C15 | C14 | H12 | 118.9° | 120.1° |
| C14 | C15 | H13 | 118.7° | 119.9° |
| C14 | C08 | C05 | 120.0° | 120.1° |
| C14 | C08 | C18 | 115.3° | 119.8° |
| C08 | C14 | H12 | 118.8° | 120.0° |
| C08 | C05 | C06 | 121.2° | 127.0° |
| C05 | C08 | C18 | 124.8° | 120.1° |
| C05 | C06 | O01 | 103.3° | 100.7° |
| C05 | C06 | C04 | 104.2° | 105.2° |
| C05 | C06 | H7 | 114.2° | 115.6° |
| C15 | C16 | O03 | 118.1° | 119.9° |
| C15 | C16 | C17 | 115.3° | 120.2° |
| C16 | C15 | H13 | 118.6° | 120.0° |
| C08 | C18 | C17 | 122.4° | 119.9° |
| C08 | C18 | H15 | 118.8° | 120.1° |
| O01 | C02 | C03 | 100.9° | 101.1° |
| C02 | O01 | C06 | 96.1° | 97.0° |
| O01 | C02 | H2 | 115.8° | 115.9° |
| C02 | C03 | C04 | 100.1° | 102.0° |
| C03 | C02 | H2 | 113.6° | 116.2° |
| C02 | C03 | H3 | 111.8° | 110.9° |
| C02 | C03 | H4 | 111.8° | 110.9° |
| O03 | C16 | C17 | 126.6° | 119.8° |
| C16 | O03 | C7 | 26.1° | 117.0° |
| C16 | C17 | C18 | 122.0° | 120.1° |
| C16 | C17 | H14 | 119.0° | 120.0° |
| C18 | C17 | H14 | 119.0° | 119.9° |
| C17 | C18 | H15 | 118.8° | 120.0° |
| O01 | C06 | C04 | 103.2° | 101.1° |
| O01 | C06 | H7 | 116.4° | 116.6° |
| C06 | C04 | C03 | 100.0° | 101.9° |
| C06 | C04 | S01 | 112.8° | 110.9° |
| C06 | C04 | H5 | 110.4° | 111.0° |
| C04 | C06 | H7 | 114.0° | 115.6° |
| C03 | C04 | S01 | 115.5° | 111.0° |
| C04 | C03 | H3 | 111.7° | 110.9° |
| C04 | C03 | H4 | 111.8° | 111.0° |
| C03 | C04 | H5 | 110.3° | 110.9° |
| C04 | S01 | O07 | 114.0° | 110.6° |
| C04 | S01 | O04 | 110.1° | 110.5° |
| C04 | S01 | O08 | 115.9° | 104.5° |
| S01 | C04 | H5 | 107.7° | 110.8° |
| O07 | S01 | O04 | 94.2° | 121.1° |
| O07 | S01 | O08 | 120.2° | 104.2° |
| O04 | S01 | O08 | 97.9° | 104.3° |
| S01 | O08 | C1 | 91.4° | 114.0° |
| H3 | C03 | H4 | 109.5° | 110.8° |
| O08 | C1 | C2 | 90.0° | 120.1° |
| O08 | C1 | C6 | 90.0° | 120.0° |
| C1 | C2 | C3 | 90.0° | 120.0° |
| C2 | C1 | C6 | 90.0° | 119.9° |
| C1 | C2 | H17 | 90.0° | 120.0° |
| C2 | C3 | C4 | 90.0° | 120.0° |
| C3 | C2 | H17 | 90.0° | 120.0° |
| C2 | C3 | H18 | 90.0° | 120.0° |
| C3 | C4 | C5 | 90.0° | 120.1° |
| C3 | C4 | BR1 | 90.0° | 119.9° |
| C4 | C3 | H18 | 90.0° | 120.0° |
| C4 | C5 | C6 | 90.0° | 120.1° |
| C5 | C4 | BR1 | 90.0° | 120.0° |
| C4 | C5 | H19 | 90.0° | 120.0° |
| C5 | C6 | C1 | 90.0° | 119.9° |
| C6 | C5 | H19 | 90.0° | 119.9° |
| C5 | C6 | H20 | 90.0° | 120.0° |
| C1 | C6 | H20 | 90.0° | 120.0° |
| O03 | C7 | C8 | 90.0° | 109.4° |
| O03 | C7 | H21 | 90.0° | 109.5° |
| O03 | C7 | H22 | 90.0° | 109.5° |
| C7 | C8 | C9 | 90.0° | 109.5° |
| C8 | C7 | H21 | 90.0° | 109.4° |
| C8 | C7 | H22 | 90.0° | 109.5° |
| C7 | C8 | H23 | 90.0° | 109.4° |
| C7 | C8 | H24 | 90.0° | 109.5° |
| C8 | C9 | C19 | 90.0° | 109.5° |
| C9 | C8 | H23 | 90.0° | 109.4° |
| C9 | C8 | H24 | 90.0° | 109.5° |
| C8 | C9 | H25 | 90.0° | 109.5° |
| C8 | C9 | H26 | 90.0° | 109.5° |
| C9 | C19 | C20 | 90.0° | 109.5° |
| C19 | C9 | H25 | 90.0° | 109.4° |
| C19 | C9 | H26 | 90.0° | 109.5° |
| C9 | C19 | H27 | 90.0° | 109.4° |
| C9 | C19 | H28 | 90.0° | 109.5° |
| C19 | C20 | C21 | 90.0° | 109.5° |
| C20 | C19 | H27 | 90.0° | 109.5° |
| C20 | C19 | H28 | 90.0° | 109.5° |
| C19 | C20 | H29 | 90.0° | 109.5° |
| C19 | C20 | H30 | 90.0° | 109.5° |
| C20 | C21 | O1 | 90.0° | 120.0° |
| C20 | C21 | O2 | 90.0° | 120.0° |
| C21 | C20 | H29 | 90.0° | 109.5° |
| C21 | C20 | H30 | 90.0° | 109.5° |
| O1 | C21 | O2 | 90.0° | 120.0° |
| C21 | O2 | H31 | 90.0° | 117.0° |
| H21 | C7 | H22 | 90.0° | 109.5° |
| H23 | C8 | H24 | 90.0° | 109.5° |
| H25 | C9 | H26 | 90.0° | 109.5° |
| H27 | C19 | H28 | 90.0° | 109.5° |
| H29 | C20 | H30 | 90.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O02 | C11 | C12 | C10 | 179.9° | 179.7° |
| O02 | C11 | C12 | C13 | 179.9° | 180.0° |
| O02 | C11 | C10 | C09 | 180.0° | 179.7° |
| O02 | C11 | C10 | H9 | 0.1° | 0.3° |
| O02 | C11 | C12 | H10 | 0.1° | 0.3° |
| C11 | C12 | C13 | H10 | 180.0° | 179.7° |
| C12 | C11 | C10 | C09 | 0.0° | 0.0° |
| C11 | C12 | C13 | C07 | 0.1° | 0.5° |
| C12 | C11 | C10 | H9 | 180.0° | 180.0° |
| C11 | C12 | C13 | H11 | 179.9° | 180.0° |
| C12 | C11 | O02 | H16 | 180.0° | 90.0° |
| C10 | C11 | C12 | C13 | 0.0° | 0.3° |
| C11 | C10 | C09 | H9 | 180.0° | 180.0° |
| C11 | C10 | C09 | C07 | 0.0° | 0.0° |
| C11 | C10 | C09 | H8 | 180.0° | 180.0° |
| C10 | C11 | C12 | H10 | 180.0° | 180.0° |
| C10 | C11 | O02 | H16 | 0.1° | 89.7° |
| C12 | C13 | C07 | H11 | 180.0° | 179.5° |
| C12 | C13 | C07 | C09 | 0.1° | 0.5° |
| C12 | C13 | C07 | C01 | 179.7° | 179.7° |
| C10 | C09 | C07 | C13 | 0.1° | 0.2° |
| C10 | C09 | C07 | H8 | 180.0° | 180.0° |
| C10 | C09 | C07 | C01 | 179.7° | 180.0° |
| C13 | C07 | C09 | C01 | 179.6° | 179.8° |
| C13 | C07 | C01 | C05 | 14.0° | 115.3° |
| C13 | C07 | C01 | C02 | 147.2° | 65.1° |
| C13 | C07 | C09 | H8 | 179.9° | 179.8° |
| C07 | C13 | C12 | H10 | 179.9° | 179.8° |
| C09 | C07 | C01 | C05 | 166.4° | 64.9° |
| C09 | C07 | C01 | C02 | 32.4° | 114.7° |
| C07 | C09 | C10 | H9 | 179.9° | 180.0° |
| C09 | C07 | C13 | H11 | 179.9° | 180.0° |
| C07 | C01 | C05 | C02 | 163.3° | 179.7° |
| C07 | C01 | C05 | C08 | 30.8° | 0.3° |
| C07 | C01 | C05 | C06 | 162.6° | 179.7° |
| C07 | C01 | C02 | O01 | 133.0° | 147.6° |
| C07 | C01 | C02 | C03 | 120.7° | 107.8° |
| C07 | C01 | C02 | H2 | 7.3° | 21.8° |
| C01 | C07 | C09 | H8 | 0.3° | 0.0° |
| C01 | C07 | C13 | H11 | 0.3° | 0.2° |
| C01 | C05 | C08 | C14 | 140.8° | 114.7° |
| C01 | C05 | C08 | C06 | 164.7° | 179.9° |
| C01 | C05 | C08 | C18 | 40.1° | 65.0° |
| C05 | C01 | C02 | O01 | 33.0° | 32.1° |
| C05 | C01 | C02 | C03 | 73.4° | 72.5° |
| C01 | C05 | C06 | O01 | 31.9° | 32.2° |
| C01 | C05 | C06 | C04 | 75.6° | 72.5° |
| C05 | C01 | C02 | H2 | 158.7° | 157.9° |
| C01 | C05 | C06 | H7 | 159.3° | 158.7° |
| C02 | C01 | C05 | C08 | 165.9° | 180.0° |
| C02 | C01 | C05 | C06 | 0.7° | 0.0° |
| C01 | C02 | O01 | C03 | 112.5° | 107.9° |
| C01 | C02 | O01 | H2 | 124.3° | 125.6° |
| C01 | C02 | C03 | H2 | 127.9° | 129.2° |
| C01 | C02 | O01 | C06 | 51.2° | 50.5° |
| C01 | C02 | C03 | C04 | 66.2° | 69.6° |
| C01 | C02 | C03 | H3 | 52.3° | 48.5° |
| C01 | C02 | C03 | H4 | 175.3° | 172.2° |
| C15 | C14 | C08 | H12 | 180.0° | 179.9° |
| C15 | C14 | C08 | C05 | 179.7° | 179.9° |
| C14 | C15 | C16 | H13 | 180.0° | 179.9° |
| C15 | C14 | C08 | C18 | 0.5° | 0.3° |
| C14 | C15 | C16 | O03 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.1° | 0.0° |
| C14 | C08 | C05 | C18 | 179.1° | 179.7° |
| C14 | C08 | C05 | C06 | 54.5° | 65.4° |
| C08 | C14 | C15 | C16 | 0.3° | 0.0° |
| C14 | C08 | C18 | C17 | 0.5° | 0.5° |
| C08 | C14 | C15 | H13 | 179.7° | 179.9° |
| C14 | C08 | C18 | H15 | 179.5° | 179.7° |
| C05 | C08 | C18 | C17 | 179.6° | 179.8° |
| C08 | C05 | C06 | O01 | 159.3° | 147.9° |
| C08 | C05 | C06 | C04 | 93.1° | 107.5° |
| C08 | C05 | C06 | H7 | 31.9° | 21.3° |
| C05 | C08 | C14 | H12 | 0.3° | 0.1° |
| C05 | C08 | C18 | H15 | 0.4° | 0.0° |
| C06 | C05 | C08 | C18 | 124.6° | 115.0° |
| C05 | C06 | O01 | C02 | 51.2° | 50.6° |
| C05 | C06 | O01 | C04 | 108.4° | 107.9° |
| C05 | C06 | O01 | H7 | 126.0° | 125.9° |
| C05 | C06 | C04 | H7 | 125.1° | 128.8° |
| C05 | C06 | C04 | C03 | 77.5° | 69.6° |
| C05 | C06 | C04 | S01 | 159.2° | 172.2° |
| C05 | C06 | C04 | H5 | 38.7° | 48.6° |
| C15 | C16 | O03 | C17 | 179.9° | 180.0° |
| C15 | C16 | C17 | C18 | 0.0° | 0.2° |
| C16 | C15 | C14 | H12 | 179.7° | 179.9° |
| C15 | C16 | C17 | H14 | 180.0° | 180.0° |
| C15 | C16 | O03 | C7 | 151.0° | 180.0° |
| C08 | C18 | C17 | C16 | 0.2° | 0.5° |
| C08 | C18 | C17 | H15 | 180.0° | 179.8° |
| C18 | C08 | C14 | H12 | 179.5° | 179.8° |
| C08 | C18 | C17 | H14 | 179.7° | 179.8° |
| O01 | C02 | C03 | H2 | 124.6° | 126.4° |
| C02 | O01 | C06 | C04 | 57.2° | 57.4° |
| O01 | C02 | C03 | C04 | 41.3° | 34.8° |
| O01 | C02 | C03 | H3 | 159.7° | 153.0° |
| O01 | C02 | C03 | H4 | 77.2° | 83.4° |
| C02 | O01 | C06 | H7 | 177.2° | 176.4° |
| C03 | C02 | O01 | C06 | 61.4° | 57.4° |
| C02 | C03 | C04 | C06 | 6.4° | 0.0° |
| C02 | C03 | C04 | H3 | 118.5° | 118.2° |
| C02 | C03 | C04 | H4 | 118.5° | 118.2° |
| C02 | C03 | C04 | S01 | 127.7° | 118.2° |
| C02 | C03 | H3 | H4 | 124.4° | 123.7° |
| C02 | C03 | C04 | H5 | 109.9° | 118.2° |
| O03 | C16 | C17 | C18 | 180.0° | 179.8° |
| O03 | C16 | C15 | H13 | 0.0° | 0.1° |
| O03 | C16 | C17 | H14 | 0.0° | 0.0° |
| C16 | O03 | C7 | C8 | 90.0° | 180.0° |
| C16 | O03 | C7 | H21 | 90.0° | 60.0° |
| C16 | O03 | C7 | H22 | 90.0° | 60.0° |
| C16 | C17 | C18 | H14 | 180.0° | 179.7° |
| C17 | C16 | C15 | H13 | 180.0° | 179.9° |
| C16 | C17 | C18 | H15 | 179.8° | 179.7° |
| C17 | C16 | O03 | C7 | 29.0° | 0.0° |
| O01 | C06 | C04 | H7 | 127.2° | 126.8° |
| O01 | C06 | C04 | C03 | 30.2° | 34.8° |
| O01 | C06 | C04 | S01 | 93.1° | 83.4° |
| C06 | O01 | C02 | H2 | 175.5° | 176.1° |
| O01 | C06 | C04 | H5 | 146.4° | 153.0° |
| C06 | C04 | C03 | S01 | 121.3° | 118.2° |
| C06 | C04 | C03 | H5 | 116.3° | 118.2° |
| C06 | C04 | S01 | H5 | 122.1° | 123.7° |
| C06 | C04 | S01 | O07 | 41.2° | 77.2° |
| C06 | C04 | S01 | O04 | 63.2° | 59.7° |
| C06 | C04 | S01 | O08 | 173.0° | 171.3° |
| C06 | C04 | C03 | H3 | 124.9° | 118.2° |
| C06 | C04 | C03 | H4 | 112.1° | 118.2° |
| C03 | C04 | S01 | H5 | 123.8° | 123.7° |
| C03 | C04 | S01 | O07 | 73.0° | 170.3° |
| C03 | C04 | S01 | O04 | 177.3° | 52.9° |
| C03 | C04 | S01 | O08 | 72.8° | 58.7° |
| C04 | C03 | C02 | H2 | 165.9° | 161.1° |
| C04 | C03 | H3 | H4 | 124.4° | 123.7° |
| C03 | C04 | C06 | H7 | 157.4° | 161.6° |
| C04 | S01 | O07 | O04 | 114.2° | 131.6° |
| C04 | S01 | O07 | O08 | 144.2° | 111.7° |
| C04 | S01 | O04 | O08 | 121.3° | 111.7° |
| S01 | C04 | C03 | H3 | 113.8° | 123.7° |
| S01 | C04 | C03 | H4 | 9.2° | 0.0° |
| S01 | C04 | C06 | H7 | 34.1° | 43.4° |
| C04 | S01 | O08 | C1 | 53.8° | 74.5° |
| O07 | S01 | O04 | O08 | 121.2° | 116.7° |
| O07 | S01 | C04 | H5 | 163.3° | 46.6° |
| O07 | S01 | O08 | C1 | 89.8° | 41.5° |
| O04 | S01 | C04 | H5 | 58.9° | 176.6° |
| O04 | S01 | O08 | C1 | 170.7° | 169.4° |
| O08 | S01 | C04 | H5 | 50.9° | 65.0° |
| S01 | O08 | C1 | C2 | 90.0° | 90.7° |
| S01 | O08 | C1 | C6 | 90.0° | 89.7° |
| H2 | C02 | C03 | H3 | 75.7° | 80.7° |
| H2 | C02 | C03 | H4 | 47.4° | 42.9° |
| H3 | C03 | C04 | H5 | 8.5° | 0.1° |
| H4 | C03 | C04 | H5 | 131.6° | 123.6° |
| H5 | C04 | C06 | H7 | 86.4° | 80.2° |
| H8 | C09 | C10 | H9 | 0.0° | 0.0° |
| H10 | C12 | C13 | H11 | 0.1° | 0.3° |
| H12 | C14 | C15 | H13 | 0.3° | 0.0° |
| H14 | C17 | C18 | H15 | 0.3° | 0.1° |
| O08 | C1 | C2 | C6 | 90.0° | 179.7° |
| O08 | C1 | C2 | C3 | 90.0° | 180.0° |
| O08 | C1 | C6 | C5 | 90.0° | 179.7° |
| O08 | C1 | C2 | H17 | 90.0° | 0.0° |
| O08 | C1 | C6 | H20 | 90.0° | 0.3° |
| C1 | C2 | C3 | H17 | 90.0° | 180.0° |
| C1 | C2 | C3 | C4 | 90.0° | 0.0° |
| C2 | C1 | C6 | C5 | 90.0° | 0.6° |
| C1 | C2 | C3 | H18 | 90.0° | 180.0° |
| C2 | C1 | C6 | H20 | 90.0° | 180.0° |
| C2 | C3 | C4 | H18 | 90.0° | 180.0° |
| C2 | C3 | C4 | C5 | 90.0° | 0.0° |
| C3 | C2 | C1 | C6 | 90.0° | 0.3° |
| C2 | C3 | C4 | BR1 | 90.0° | 179.9° |
| C3 | C4 | C5 | BR1 | 90.0° | 179.9° |
| C3 | C4 | C5 | C6 | 90.0° | 0.3° |
| C4 | C3 | C2 | H17 | 90.0° | 180.0° |
| C3 | C4 | C5 | H19 | 90.0° | 180.0° |
| C4 | C5 | C6 | H19 | 90.0° | 179.7° |
| C4 | C5 | C6 | C1 | 90.0° | 0.6° |
| C5 | C4 | C3 | H18 | 90.0° | 180.0° |
| C4 | C5 | C6 | H20 | 90.0° | 180.0° |
| C5 | C6 | C1 | H20 | 90.0° | 179.4° |
| C6 | C5 | C4 | BR1 | 90.0° | 179.7° |
| C6 | C1 | C2 | H17 | 90.0° | 179.7° |
| C1 | C6 | C5 | H19 | 90.0° | 179.7° |
| BR1 | C4 | C3 | H18 | 90.0° | 0.0° |
| BR1 | C4 | C5 | H19 | 90.0° | 0.0° |
| O03 | C7 | C8 | H21 | 90.0° | 120.0° |
| O03 | C7 | C8 | H22 | 90.0° | 120.0° |
| O03 | C7 | C8 | C9 | 90.0° | 180.0° |
| O03 | C7 | H21 | H22 | 90.0° | 120.0° |
| O03 | C7 | C8 | H23 | 90.0° | 60.0° |
| O03 | C7 | C8 | H24 | 90.0° | 60.0° |
| C7 | C8 | C9 | H23 | 90.0° | 119.9° |
| C7 | C8 | C9 | H24 | 90.0° | 120.1° |
| C7 | C8 | C9 | C19 | 90.0° | NaN° |
| C8 | C7 | H21 | H22 | 90.0° | 120.0° |
| C7 | C8 | H23 | H24 | 90.0° | 120.0° |
| C7 | C8 | C9 | H25 | 90.0° | 60.1° |
| C7 | C8 | C9 | H26 | 90.0° | 60.0° |
| C8 | C9 | C19 | H25 | 90.0° | 120.0° |
| C8 | C9 | C19 | H26 | 90.0° | 120.1° |
| C8 | C9 | C19 | C20 | 90.0° | 180.0° |
| C9 | C8 | C7 | H21 | 90.0° | 60.0° |
| C9 | C8 | C7 | H22 | 90.0° | 60.0° |
| C9 | C8 | H23 | H24 | 90.0° | 120.0° |
| C8 | C9 | H25 | H26 | 90.0° | 120.1° |
| C8 | C9 | C19 | H27 | 90.0° | 60.0° |
| C8 | C9 | C19 | H28 | 90.0° | 59.9° |
| C9 | C19 | C20 | H27 | 90.0° | 120.0° |
| C9 | C19 | C20 | H28 | 90.0° | 120.0° |
| C9 | C19 | C20 | C21 | 90.0° | 180.0° |
| C19 | C9 | C8 | H23 | 90.0° | 60.1° |
| C19 | C9 | C8 | H24 | 90.0° | 59.9° |
| C19 | C9 | H25 | H26 | 90.0° | 120.0° |
| C9 | C19 | H27 | H28 | 90.0° | 120.0° |
| C9 | C19 | C20 | H29 | 90.0° | 60.0° |
| C9 | C19 | C20 | H30 | 90.0° | 60.0° |
| C19 | C20 | C21 | H29 | 90.0° | 120.0° |
| C19 | C20 | C21 | H30 | 90.0° | 120.0° |
| C19 | C20 | C21 | O1 | 90.0° | 0.0° |
| C19 | C20 | C21 | O2 | 90.0° | 180.0° |
| C20 | C19 | C9 | H25 | 90.0° | 60.0° |
| C20 | C19 | C9 | H26 | 90.0° | 60.0° |
| C20 | C19 | H27 | H28 | 90.0° | 120.0° |
| C19 | C20 | H29 | H30 | 90.0° | 120.0° |
| C20 | C21 | O1 | O2 | 90.0° | 180.0° |
| C21 | C20 | C19 | H27 | 90.0° | 60.0° |
| C21 | C20 | C19 | H28 | 90.0° | 60.0° |
| C21 | C20 | H29 | H30 | 90.0° | 120.0° |
| C20 | C21 | O2 | H31 | 90.0° | 180.0° |
| O1 | C21 | C20 | H29 | 90.0° | 120.0° |
| O1 | C21 | C20 | H30 | 90.0° | 120.0° |
| O1 | C21 | O2 | H31 | 90.0° | 0.0° |
| O2 | C21 | C20 | H29 | 90.0° | 60.0° |
| O2 | C21 | C20 | H30 | 90.0° | 60.0° |
| H17 | C2 | C3 | H18 | 90.0° | 0.0° |
| H19 | C5 | C6 | H20 | 90.0° | 0.3° |
| H21 | C7 | C8 | H23 | 90.0° | 180.0° |
| H21 | C7 | C8 | H24 | 90.0° | 60.0° |
| H22 | C7 | C8 | H23 | 90.0° | 59.9° |
| H22 | C7 | C8 | H24 | 90.0° | 179.9° |
| H23 | C8 | C9 | H25 | 90.0° | 180.0° |
| H23 | C8 | C9 | H26 | 90.0° | 60.0° |
| H24 | C8 | C9 | H25 | 90.0° | 60.0° |
| H24 | C8 | C9 | H26 | 90.0° | 180.0° |
| H25 | C9 | C19 | H27 | 90.0° | 180.0° |
| H25 | C9 | C19 | H28 | 90.0° | 60.0° |
| H26 | C9 | C19 | H27 | 90.0° | 60.0° |
| H26 | C9 | C19 | H28 | 90.0° | NaN° |
| H27 | C19 | C20 | H29 | 90.0° | 180.0° |
| H27 | C19 | C20 | H30 | 90.0° | 60.0° |
| H28 | C19 | C20 | H29 | 90.0° | 60.0° |
| H28 | C19 | C20 | H30 | 90.0° | 180.0° |
