A1BVI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C02 | sing | 1.36Å | 1.41Å | |
| C07 | C02 | doub | 1.39Å | 1.39Å | Aromatic |
| C07 | C06 | sing | 1.38Å | 1.38Å | Aromatic |
| C02 | C03 | sing | 1.39Å | 1.38Å | Aromatic |
| C06 | C05 | doub | 1.38Å | 1.38Å | Aromatic |
| C03 | C04 | doub | 1.38Å | 1.40Å | Aromatic |
| C05 | C04 | sing | 1.38Å | 1.40Å | Aromatic |
| C05 | C08 | sing | 1.51Å | 1.55Å | |
| C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C09 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C08 | sing | 1.51Å | 1.55Å | |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C08 | C09 | sing | 1.51Å | 1.54Å | |
| C08 | C21 | sing | 1.51Å | 1.54Å | |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C09 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C22 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
| C21 | C27 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C23 | C24 | doub | 1.39Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C27 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | C26 | sing | 1.39Å | 1.38Å | Aromatic |
| C24 | O25 | sing | 1.36Å | 1.41Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C20 | H4 | sing | 1.08Å | 1.08Å | |
| C22 | H5 | sing | 1.08Å | 1.08Å | |
| C26 | H6 | sing | 1.08Å | 1.08Å | |
| C03 | H7 | sing | 1.08Å | 1.08Å | |
| C04 | H8 | sing | 1.08Å | 1.08Å | |
| C06 | H9 | sing | 1.08Å | 1.08Å | |
| C07 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| C18 | H15 | sing | 1.08Å | 1.08Å | |
| C19 | H16 | sing | 1.08Å | 1.08Å | |
| C23 | H17 | sing | 1.08Å | 1.08Å | |
| C27 | H18 | sing | 1.08Å | 1.08Å | |
| O01 | H19 | sing | 0.97Å | 0.95Å | |
| O25 | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | C07 | 119.8° | 120.1° |
| O01 | C02 | C03 | 121.1° | 120.1° |
| C02 | O01 | H19 | 109.5° | 114.0° |
| C02 | C07 | C06 | 120.1° | 120.0° |
| C07 | C02 | C03 | 119.1° | 119.9° |
| C02 | C07 | H10 | 119.9° | 120.1° |
| C07 | C06 | C05 | 122.7° | 120.0° |
| C07 | C06 | H9 | 118.7° | 120.0° |
| C06 | C07 | H10 | 120.0° | 120.0° |
| C02 | C03 | C04 | 119.8° | 120.0° |
| C02 | C03 | H7 | 120.1° | 120.1° |
| C06 | C05 | C04 | 116.6° | 120.1° |
| C06 | C05 | C08 | 123.7° | 120.0° |
| C05 | C06 | H9 | 118.7° | 119.9° |
| C03 | C04 | C05 | 121.8° | 120.0° |
| C04 | C03 | H7 | 120.1° | 120.0° |
| C03 | C04 | H8 | 119.1° | 120.0° |
| C04 | C05 | C08 | 119.7° | 119.9° |
| C05 | C04 | H8 | 119.1° | 120.0° |
| C05 | C08 | C15 | 113.7° | 109.4° |
| C05 | C08 | C09 | 113.9° | 109.5° |
| C05 | C08 | C21 | 102.9° | 109.4° |
| C20 | C19 | C18 | 120.1° | 120.0° |
| C19 | C20 | C15 | 120.5° | 120.0° |
| C19 | C20 | H4 | 119.7° | 120.0° |
| C20 | C19 | H16 | 119.9° | 120.0° |
| C19 | C18 | C17 | 119.7° | 120.0° |
| C19 | C18 | H15 | 120.1° | 120.1° |
| C18 | C19 | H16 | 119.9° | 119.9° |
| C20 | C15 | C08 | 119.2° | 120.0° |
| C20 | C15 | C16 | 119.0° | 120.0° |
| C15 | C20 | H4 | 119.8° | 120.0° |
| C18 | C17 | C16 | 119.7° | 119.9° |
| C18 | C17 | H3 | 120.1° | 120.0° |
| C17 | C18 | H15 | 120.2° | 119.9° |
| C13 | C14 | C09 | 119.6° | 120.1° |
| C14 | C13 | C12 | 120.5° | 120.0° |
| C14 | C13 | H2 | 119.8° | 120.1° |
| C13 | C14 | H13 | 120.2° | 120.0° |
| C14 | C09 | C08 | 121.0° | 120.0° |
| C14 | C09 | C10 | 119.4° | 119.9° |
| C09 | C14 | H13 | 120.2° | 120.0° |
| C08 | C15 | C16 | 121.7° | 120.0° |
| C15 | C08 | C09 | 101.9° | 109.5° |
| C15 | C08 | C21 | 110.1° | 109.5° |
| C15 | C16 | C17 | 120.8° | 120.0° |
| C15 | C16 | H14 | 119.6° | 120.0° |
| C09 | C08 | C21 | 114.7° | 109.5° |
| C08 | C09 | C10 | 119.5° | 120.0° |
| C08 | C21 | C22 | 118.8° | 119.9° |
| C08 | C21 | C27 | 123.4° | 119.9° |
| C13 | C12 | C11 | 120.5° | 120.0° |
| C12 | C13 | H2 | 119.7° | 120.0° |
| C13 | C12 | H12 | 119.8° | 120.0° |
| C09 | C10 | C11 | 121.1° | 120.0° |
| C09 | C10 | H1 | 119.4° | 120.0° |
| C16 | C17 | H3 | 120.1° | 120.0° |
| C17 | C16 | H14 | 119.6° | 119.9° |
| C21 | C22 | C23 | 121.2° | 120.0° |
| C22 | C21 | C27 | 117.9° | 120.1° |
| C21 | C22 | H5 | 119.4° | 120.0° |
| C22 | C23 | C24 | 120.1° | 119.9° |
| C23 | C22 | H5 | 119.4° | 120.0° |
| C22 | C23 | H17 | 119.9° | 120.1° |
| C21 | C27 | C26 | 120.8° | 120.1° |
| C21 | C27 | H18 | 119.6° | 120.0° |
| C12 | C11 | C10 | 118.8° | 120.0° |
| C12 | C11 | H11 | 120.6° | 120.0° |
| C11 | C12 | H12 | 119.7° | 120.0° |
| C23 | C24 | C26 | 119.4° | 119.9° |
| C23 | C24 | O25 | 119.5° | 120.0° |
| C24 | C23 | H17 | 119.9° | 120.0° |
| C11 | C10 | H1 | 119.4° | 120.0° |
| C10 | C11 | H11 | 120.6° | 120.0° |
| C27 | C26 | C24 | 120.6° | 119.9° |
| C27 | C26 | H6 | 119.7° | 120.1° |
| C26 | C27 | H18 | 119.6° | 119.9° |
| C26 | C24 | O25 | 121.1° | 120.1° |
| C24 | C26 | H6 | 119.7° | 120.0° |
| C24 | O25 | H20 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C07 | C03 | 179.7° | 179.7° |
| O01 | C02 | C07 | C06 | 179.9° | 179.7° |
| O01 | C02 | C03 | C04 | 179.9° | 179.7° |
| O01 | C02 | C03 | H7 | 0.1° | 0.3° |
| O01 | C02 | C07 | H10 | 0.0° | 0.3° |
| C02 | C07 | C06 | H10 | 180.0° | 179.9° |
| C02 | C07 | C06 | C05 | 0.5° | 0.0° |
| C07 | C02 | C03 | C04 | 0.2° | 0.0° |
| C07 | C02 | C03 | H7 | 179.8° | 180.0° |
| C02 | C07 | C06 | H9 | 179.4° | 180.0° |
| C07 | C02 | O01 | H19 | 180.0° | 90.3° |
| C06 | C07 | C02 | C03 | 0.2° | 0.1° |
| C07 | C06 | C05 | H9 | 180.0° | 180.0° |
| C07 | C06 | C05 | C04 | 1.2° | 0.0° |
| C07 | C06 | C05 | C08 | 178.5° | 180.0° |
| C02 | C03 | C04 | H7 | 180.0° | 179.9° |
| C02 | C03 | C04 | C05 | 0.6° | 0.0° |
| C02 | C03 | C04 | H8 | 179.4° | 180.0° |
| C03 | C02 | C07 | H10 | 179.8° | 180.0° |
| C03 | C02 | O01 | H19 | 0.3° | 90.0° |
| C06 | C05 | C04 | C03 | 1.3° | 0.1° |
| C06 | C05 | C04 | C08 | 177.4° | 179.9° |
| C06 | C05 | C08 | C15 | 5.6° | 113.6° |
| C06 | C05 | C08 | C09 | 110.6° | 126.4° |
| C06 | C05 | C08 | C21 | 124.6° | 6.4° |
| C06 | C05 | C04 | H8 | 178.7° | 179.9° |
| C05 | C06 | C07 | H10 | 179.5° | 180.0° |
| C03 | C04 | C05 | H8 | 180.0° | 180.0° |
| C03 | C04 | C05 | C08 | 178.7° | 180.0° |
| C04 | C05 | C08 | C15 | 171.7° | 66.5° |
| C04 | C05 | C08 | C09 | 72.2° | 53.5° |
| C04 | C05 | C08 | C21 | 52.6° | 173.6° |
| C05 | C04 | C03 | H7 | 179.4° | 179.9° |
| C04 | C05 | C06 | H9 | 178.7° | 179.9° |
| C05 | C08 | C15 | C20 | 62.4° | 5.7° |
| C05 | C08 | C09 | C14 | 4.0° | 127.8° |
| C05 | C08 | C15 | C09 | 123.0° | 120.0° |
| C05 | C08 | C15 | C21 | 114.9° | 119.9° |
| C05 | C08 | C15 | C16 | 120.3° | 174.6° |
| C05 | C08 | C09 | C21 | 118.2° | 120.0° |
| C05 | C08 | C09 | C10 | 179.9° | 52.3° |
| C05 | C08 | C21 | C22 | 53.1° | 67.0° |
| C05 | C08 | C21 | C27 | 124.9° | 113.3° |
| C08 | C05 | C04 | H8 | 1.3° | 0.0° |
| C08 | C05 | C06 | H9 | 1.4° | 0.0° |
| C20 | C19 | C18 | H16 | 180.0° | 179.9° |
| C19 | C20 | C15 | H4 | 180.0° | 179.9° |
| C20 | C19 | C18 | C17 | 0.3° | 0.3° |
| C19 | C20 | C15 | C08 | 179.1° | 180.0° |
| C19 | C20 | C15 | C16 | 1.8° | 0.3° |
| C20 | C19 | C18 | H15 | 179.7° | 180.0° |
| C18 | C19 | C20 | C15 | 0.6° | 0.0° |
| C19 | C18 | C17 | H15 | 180.0° | 179.8° |
| C19 | C18 | C17 | C16 | 0.0° | 0.3° |
| C19 | C18 | C17 | H3 | 179.9° | 179.7° |
| C18 | C19 | C20 | H4 | 179.4° | 179.9° |
| C20 | C15 | C08 | C16 | 177.3° | 179.7° |
| C20 | C15 | C08 | C09 | 60.6° | 114.3° |
| C20 | C15 | C08 | C21 | 177.3° | 125.7° |
| C20 | C15 | C16 | C17 | 2.0° | 0.3° |
| C20 | C15 | C16 | H14 | 178.0° | 179.7° |
| C15 | C20 | C19 | H16 | 179.4° | 180.0° |
| C18 | C17 | C16 | C15 | 1.1° | 0.0° |
| C18 | C17 | C16 | H3 | 180.0° | 180.0° |
| C18 | C17 | C16 | H14 | 178.8° | 180.0° |
| C17 | C18 | C19 | H16 | 179.7° | 179.7° |
| C13 | C14 | C09 | H13 | 180.0° | 179.1° |
| C13 | C14 | C09 | C08 | 178.5° | 179.4° |
| C14 | C13 | C12 | H2 | 180.0° | 179.4° |
| C13 | C14 | C09 | C10 | 2.7° | 0.6° |
| C14 | C13 | C12 | C11 | 0.6° | 0.6° |
| C14 | C13 | C12 | H12 | 179.4° | 180.0° |
| C14 | C09 | C08 | C15 | 118.8° | 7.8° |
| C14 | C09 | C08 | C10 | 175.8° | 179.9° |
| C14 | C09 | C08 | C21 | 122.2° | 112.2° |
| C09 | C14 | C13 | C12 | 1.4° | 0.9° |
| C14 | C09 | C10 | C11 | 3.2° | 0.1° |
| C14 | C09 | C10 | H1 | 176.8° | 179.7° |
| C09 | C14 | C13 | H2 | 178.6° | 179.7° |
| C15 | C08 | C09 | C21 | 118.9° | 120.0° |
| C15 | C08 | C09 | C10 | 57.0° | 172.3° |
| C08 | C15 | C16 | C17 | 179.3° | 180.0° |
| C15 | C08 | C21 | C22 | 68.4° | 52.9° |
| C15 | C08 | C21 | C27 | 113.6° | 126.8° |
| C08 | C15 | C20 | H4 | 0.9° | 0.1° |
| C08 | C15 | C16 | H14 | 0.7° | 0.0° |
| C16 | C15 | C08 | C09 | 116.7° | 65.4° |
| C16 | C15 | C08 | C21 | 5.4° | 54.6° |
| C15 | C16 | C17 | H14 | 180.0° | 180.0° |
| C15 | C16 | C17 | H3 | 178.9° | 180.0° |
| C16 | C15 | C20 | H4 | 178.2° | 179.8° |
| C09 | C08 | C21 | C22 | 177.4° | 173.0° |
| C09 | C08 | C21 | C27 | 0.6° | 6.7° |
| C08 | C09 | C10 | C11 | 179.1° | 180.0° |
| C08 | C09 | C10 | H1 | 0.9° | 0.2° |
| C08 | C09 | C14 | H13 | 1.5° | 0.3° |
| C21 | C08 | C09 | C10 | 61.9° | 67.7° |
| C08 | C21 | C22 | C27 | 178.1° | 179.7° |
| C08 | C21 | C22 | C23 | 179.7° | 179.7° |
| C08 | C21 | C27 | C26 | 179.0° | 179.7° |
| C08 | C21 | C22 | H5 | 0.3° | 0.3° |
| C08 | C21 | C27 | H18 | 1.1° | 0.3° |
| C13 | C12 | C11 | H12 | 180.0° | 179.4° |
| C13 | C12 | C11 | C10 | 1.0° | 0.1° |
| C13 | C12 | C11 | H11 | 179.0° | 179.9° |
| C12 | C13 | C14 | H13 | 178.6° | 180.0° |
| C09 | C10 | C11 | C12 | 2.3° | 0.2° |
| C09 | C10 | C11 | H1 | 180.0° | 179.8° |
| C09 | C10 | C11 | H11 | 177.7° | 179.8° |
| C10 | C09 | C14 | H13 | 177.3° | 179.7° |
| C16 | C17 | C18 | H15 | 180.0° | 180.0° |
| C21 | C22 | C23 | H5 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 1.6° | 0.0° |
| C22 | C21 | C27 | C26 | 0.9° | 0.0° |
| C21 | C22 | C23 | H17 | 178.4° | 180.0° |
| C22 | C21 | C27 | H18 | 179.1° | 180.0° |
| C23 | C22 | C21 | C27 | 1.6° | 0.0° |
| C22 | C23 | C24 | H17 | 180.0° | 180.0° |
| C22 | C23 | C24 | C26 | 0.9° | 0.0° |
| C22 | C23 | C24 | O25 | 179.4° | 180.0° |
| C21 | C27 | C26 | H18 | 180.0° | 180.0° |
| C21 | C27 | C26 | C24 | 0.3° | 0.0° |
| C27 | C21 | C22 | H5 | 178.4° | 180.0° |
| C21 | C27 | C26 | H6 | 179.7° | 180.0° |
| C12 | C11 | C10 | H11 | 180.0° | 180.0° |
| C12 | C11 | C10 | H1 | 177.7° | 180.0° |
| C11 | C12 | C13 | H2 | 179.4° | 180.0° |
| C23 | C24 | C26 | C27 | 0.2° | 0.0° |
| C23 | C24 | C26 | O25 | 179.7° | 180.0° |
| C24 | C23 | C22 | H5 | 178.4° | 180.0° |
| C23 | C24 | C26 | H6 | 179.8° | 180.0° |
| C23 | C24 | O25 | H20 | 180.0° | 90.0° |
| C10 | C11 | C12 | H12 | 179.0° | 179.4° |
| C27 | C26 | C24 | H6 | 180.0° | 180.0° |
| C27 | C26 | C24 | O25 | 179.9° | 179.9° |
| C26 | C24 | C23 | H17 | 179.1° | 180.0° |
| C24 | C26 | C27 | H18 | 179.7° | 180.0° |
| C26 | C24 | O25 | H20 | 0.3° | 90.0° |
| O25 | C24 | C26 | H6 | 0.1° | 0.0° |
| O25 | C24 | C23 | H17 | 0.6° | 0.0° |
| H1 | C10 | C11 | H11 | 2.3° | 0.0° |
| H2 | C13 | C12 | H12 | 0.6° | 0.6° |
| H2 | C13 | C14 | H13 | 1.4° | 0.6° |
| H3 | C17 | C16 | H14 | 1.1° | 0.0° |
| H3 | C17 | C18 | H15 | 0.0° | 0.0° |
| H4 | C20 | C19 | H16 | 0.6° | 0.1° |
| H5 | C22 | C23 | H17 | 1.6° | 0.0° |
| H6 | C26 | C27 | H18 | 0.2° | 0.0° |
| H7 | C03 | C04 | H8 | 0.6° | 0.1° |
| H9 | C06 | C07 | H10 | 0.5° | 0.1° |
| H11 | C11 | C12 | H12 | 1.0° | 0.5° |
| H15 | C18 | C19 | H16 | 0.3° | 0.1° |
