A1BUG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C22 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
| C06 | C03 | sing | 1.51Å | 1.53Å | |
| C03 | C07 | sing | 1.53Å | 1.52Å | |
| C03 | C05 | sing | 1.51Å | 1.53Å | |
| C03 | C04 | sing | 1.51Å | 1.53Å | |
| C05 | C09 | doub | 1.38Å | 1.39Å | Aromatic |
| C05 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C09 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C08 | C04 | doub | 1.38Å | 1.40Å | Aromatic |
| C08 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | C21 | doub | 1.39Å | 1.38Å | Aromatic |
| C17 | C21 | sing | 1.39Å | 1.40Å | Aromatic |
| C04 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C21 | O02 | sing | 1.36Å | 1.42Å | |
| C14 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C20 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C20 | O01 | sing | 1.36Å | 1.40Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C15 | H3 | sing | 1.08Å | 1.08Å | |
| C17 | H4 | sing | 1.08Å | 1.08Å | |
| C22 | H5 | sing | 1.08Å | 1.08Å | |
| C07 | H6 | sing | 1.09Å | 1.10Å | |
| C07 | H7 | sing | 1.09Å | 1.10Å | |
| C07 | H8 | sing | 1.09Å | 1.10Å | |
| C08 | H9 | sing | 1.08Å | 1.08Å | |
| C09 | 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 | |
| O01 | H17 | sing | 0.97Å | 0.95Å | |
| O02 | H18 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C22 | C19 | 119.4° | 120.0° |
| C22 | C18 | C12 | 119.8° | 120.0° |
| C18 | C22 | H5 | 120.3° | 120.0° |
| C22 | C18 | H15 | 120.1° | 120.0° |
| C22 | C19 | C13 | 120.5° | 120.0° |
| C19 | C22 | H5 | 120.3° | 120.0° |
| C22 | C19 | H16 | 119.7° | 120.0° |
| C18 | C12 | C06 | 121.1° | 120.0° |
| C18 | C12 | H12 | 119.5° | 120.0° |
| C12 | C18 | H15 | 120.1° | 120.0° |
| C19 | C13 | C06 | 120.4° | 120.0° |
| C19 | C13 | H2 | 119.8° | 120.0° |
| C13 | C19 | H16 | 119.8° | 120.0° |
| C12 | C06 | C13 | 118.7° | 120.0° |
| C12 | C06 | C03 | 120.1° | 120.0° |
| C06 | C12 | H12 | 119.4° | 120.0° |
| C13 | C06 | C03 | 121.1° | 120.0° |
| C06 | C13 | H2 | 119.8° | 120.0° |
| C06 | C03 | C07 | 108.3° | 109.5° |
| C06 | C03 | C05 | 112.1° | 109.5° |
| C06 | C03 | C04 | 113.8° | 109.5° |
| C07 | C03 | C05 | 107.5° | 109.5° |
| C07 | C03 | C04 | 110.1° | 109.5° |
| C03 | C07 | H6 | 109.5° | 109.5° |
| C03 | C07 | H7 | 109.5° | 109.5° |
| C03 | C07 | H8 | 109.5° | 109.5° |
| C05 | C03 | C04 | 104.8° | 109.4° |
| C03 | C05 | C09 | 120.0° | 119.9° |
| C03 | C05 | C11 | 121.5° | 120.0° |
| C03 | C04 | C08 | 122.9° | 119.9° |
| C03 | C04 | C10 | 118.6° | 120.0° |
| C09 | C05 | C11 | 118.5° | 120.1° |
| C05 | C09 | C15 | 122.5° | 120.1° |
| C05 | C09 | H10 | 118.8° | 119.9° |
| C05 | C11 | C17 | 119.4° | 120.1° |
| C05 | C11 | H11 | 120.3° | 120.0° |
| C09 | C15 | C21 | 119.2° | 119.9° |
| C09 | C15 | H3 | 120.4° | 120.0° |
| C15 | C09 | H10 | 118.8° | 120.0° |
| C11 | C17 | C21 | 121.5° | 119.9° |
| C11 | C17 | H4 | 119.3° | 120.0° |
| C17 | C11 | H11 | 120.3° | 120.0° |
| C04 | C08 | C14 | 120.5° | 120.0° |
| C08 | C04 | C10 | 118.4° | 120.1° |
| C04 | C08 | H9 | 119.7° | 120.0° |
| C08 | C14 | C20 | 120.7° | 119.9° |
| C14 | C08 | H9 | 119.7° | 120.0° |
| C08 | C14 | H13 | 119.6° | 120.0° |
| C15 | C21 | C17 | 119.0° | 119.9° |
| C15 | C21 | O02 | 119.2° | 120.0° |
| C21 | C15 | H3 | 120.4° | 120.1° |
| C17 | C21 | O02 | 121.8° | 120.0° |
| C21 | C17 | H4 | 119.3° | 120.1° |
| C04 | C10 | C16 | 120.6° | 120.1° |
| C04 | C10 | H1 | 119.7° | 119.9° |
| C21 | O02 | H18 | 109.5° | 114.1° |
| C14 | C20 | C16 | 118.8° | 119.9° |
| C14 | C20 | O01 | 120.7° | 120.0° |
| C20 | C14 | H13 | 119.6° | 120.1° |
| C10 | C16 | C20 | 120.9° | 120.0° |
| C16 | C10 | H1 | 119.7° | 120.0° |
| C10 | C16 | H14 | 119.6° | 120.0° |
| C16 | C20 | O01 | 120.5° | 120.1° |
| C20 | C16 | H14 | 119.6° | 120.0° |
| C20 | O01 | H17 | 109.5° | 114.0° |
| H6 | C07 | H7 | 109.5° | 109.5° |
| H6 | C07 | H8 | 109.5° | 109.5° |
| H7 | C07 | H8 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C22 | C19 | H5 | 180.0° | 179.8° |
| C22 | C18 | C12 | H15 | 180.0° | 179.8° |
| C18 | C22 | C19 | C13 | 0.4° | 0.6° |
| C22 | C18 | C12 | C06 | 0.2° | 0.1° |
| C22 | C18 | C12 | H12 | 179.9° | 180.0° |
| C18 | C22 | C19 | H16 | 179.6° | 180.0° |
| C19 | C22 | C18 | C12 | 1.0° | 0.2° |
| C22 | C19 | C13 | H16 | 180.0° | 179.4° |
| C22 | C19 | C13 | C06 | 1.0° | 0.6° |
| C22 | C19 | C13 | H2 | 179.0° | 179.7° |
| C19 | C22 | C18 | H15 | 179.0° | 179.9° |
| C18 | C12 | C06 | H12 | 180.0° | 179.9° |
| C18 | C12 | C06 | C13 | 1.2° | 0.1° |
| C18 | C12 | C06 | C03 | 179.2° | 179.9° |
| C12 | C18 | C22 | H5 | 179.0° | 180.0° |
| C19 | C13 | C06 | C12 | 1.8° | 0.2° |
| C19 | C13 | C06 | H2 | 180.0° | 179.8° |
| C19 | C13 | C06 | C03 | 179.7° | 179.8° |
| C13 | C19 | C22 | H5 | 179.6° | 179.7° |
| C12 | C06 | C13 | C03 | 177.9° | 180.0° |
| C12 | C06 | C03 | C07 | 97.0° | 126.8° |
| C12 | C06 | C03 | C05 | 21.5° | 6.7° |
| C12 | C06 | C03 | C04 | 140.2° | 113.2° |
| C12 | C06 | C13 | H2 | 178.2° | 180.0° |
| C06 | C12 | C18 | H15 | 179.8° | 179.8° |
| C13 | C06 | C03 | C07 | 80.9° | 53.2° |
| C13 | C06 | C03 | C05 | 160.6° | 173.3° |
| C13 | C06 | C03 | C04 | 41.9° | 66.8° |
| C13 | C06 | C12 | H12 | 178.8° | 180.0° |
| C06 | C13 | C19 | H16 | 179.1° | 180.0° |
| C06 | C03 | C07 | C05 | 121.3° | 120.0° |
| C06 | C03 | C07 | C04 | 125.0° | 120.0° |
| C06 | C03 | C05 | C04 | 123.9° | 120.0° |
| C06 | C03 | C05 | C09 | 78.9° | 62.5° |
| C06 | C03 | C05 | C11 | 102.8° | 117.0° |
| C06 | C03 | C04 | C08 | 38.8° | 127.4° |
| C06 | C03 | C04 | C10 | 143.6° | 52.6° |
| C03 | C06 | C13 | H2 | 0.3° | 0.0° |
| C06 | C03 | C07 | H6 | 180.0° | 60.0° |
| C06 | C03 | C07 | H7 | 60.0° | 60.0° |
| C06 | C03 | C07 | H8 | 60.0° | 180.0° |
| C03 | C06 | C12 | H12 | 0.8° | 0.0° |
| C07 | C03 | C05 | C04 | 117.2° | 120.0° |
| C07 | C03 | C05 | C09 | 162.2° | 57.6° |
| C07 | C03 | C05 | C11 | 16.1° | 122.9° |
| C07 | C03 | C04 | C08 | 160.6° | 7.3° |
| C07 | C03 | C04 | C10 | 21.8° | 172.6° |
| C03 | C07 | H6 | H7 | 120.0° | 120.0° |
| C03 | C07 | H6 | H8 | 120.0° | 120.1° |
| C03 | C07 | H7 | H8 | 120.0° | 120.0° |
| C03 | C05 | C09 | C11 | 178.4° | 179.5° |
| C03 | C05 | C09 | C15 | 179.2° | 180.0° |
| C03 | C05 | C11 | C17 | 179.6° | 179.7° |
| C05 | C03 | C04 | C08 | 84.0° | 112.7° |
| C05 | C03 | C04 | C10 | 93.5° | 67.4° |
| C05 | C03 | C07 | H6 | 58.7° | 60.0° |
| C05 | C03 | C07 | H7 | 61.4° | 180.0° |
| C05 | C03 | C07 | H8 | 178.7° | 60.0° |
| C03 | C05 | C09 | H10 | 0.8° | 0.1° |
| C03 | C05 | C11 | H11 | 0.4° | 0.1° |
| C04 | C03 | C05 | C09 | 45.0° | 177.6° |
| C04 | C03 | C05 | C11 | 133.3° | 2.9° |
| C03 | C04 | C08 | C10 | 177.5° | 180.0° |
| C03 | C04 | C08 | C14 | 177.5° | 180.0° |
| C03 | C04 | C10 | C16 | 177.7° | 180.0° |
| C03 | C04 | C10 | H1 | 2.3° | 0.3° |
| C04 | C03 | C07 | H6 | 55.0° | 180.0° |
| C04 | C03 | C07 | H7 | 175.0° | 60.0° |
| C04 | C03 | C07 | H8 | 65.0° | 60.0° |
| C03 | C04 | C08 | H9 | 2.5° | 0.1° |
| C05 | C09 | C15 | H10 | 180.0° | 179.9° |
| C09 | C05 | C11 | C17 | 1.3° | 0.7° |
| C05 | C09 | C15 | C21 | 0.1° | 0.0° |
| C05 | C09 | C15 | H3 | 179.9° | 179.7° |
| C09 | C05 | C11 | H11 | 178.7° | 179.4° |
| C11 | C05 | C09 | C15 | 0.8° | 0.5° |
| C05 | C11 | C17 | H11 | 180.0° | 179.8° |
| C05 | C11 | C17 | C21 | 0.9° | 0.5° |
| C05 | C11 | C17 | H4 | 179.1° | 179.5° |
| C11 | C05 | C09 | H10 | 179.2° | 179.6° |
| C09 | C15 | C21 | H3 | 180.0° | 179.7° |
| C09 | C15 | C21 | C17 | 0.5° | 0.3° |
| C09 | C15 | C21 | O02 | 179.7° | 179.8° |
| C11 | C17 | C21 | C15 | 0.0° | 0.0° |
| C11 | C17 | C21 | H4 | 180.0° | 180.0° |
| C11 | C17 | C21 | O02 | 179.8° | 180.0° |
| C04 | C08 | C14 | H9 | 180.0° | 180.0° |
| C04 | C08 | C14 | C20 | 0.3° | 0.0° |
| C08 | C04 | C10 | C16 | 0.0° | 0.0° |
| C08 | C04 | C10 | H1 | 180.0° | 179.7° |
| C04 | C08 | C14 | H13 | 179.6° | 180.0° |
| C14 | C08 | C04 | C10 | 0.1° | 0.0° |
| C08 | C14 | C20 | H13 | 180.0° | 179.9° |
| C08 | C14 | C20 | C16 | 0.5° | 0.1° |
| C08 | C14 | C20 | O01 | 179.1° | 180.0° |
| C15 | C21 | C17 | O02 | 179.8° | 180.0° |
| C15 | C21 | C17 | H4 | 180.0° | 180.0° |
| C21 | C15 | C09 | H10 | 179.9° | 179.9° |
| C15 | C21 | O02 | H18 | 180.0° | 90.0° |
| C17 | C21 | C15 | H3 | 179.5° | 180.0° |
| C21 | C17 | C11 | H11 | 179.1° | 179.7° |
| C17 | C21 | O02 | H18 | 0.2° | 90.1° |
| C04 | C10 | C16 | H1 | 180.0° | 179.7° |
| C04 | C10 | C16 | C20 | 0.2° | 0.0° |
| C10 | C04 | C08 | H9 | 180.0° | 180.0° |
| C04 | C10 | C16 | H14 | 179.8° | 179.7° |
| O02 | C21 | C15 | H3 | 0.3° | 0.0° |
| O02 | C21 | C17 | H4 | 0.2° | 0.0° |
| C14 | C20 | C16 | C10 | 0.5° | 0.0° |
| C14 | C20 | C16 | O01 | 179.7° | 179.9° |
| C20 | C14 | C08 | H9 | 179.7° | 179.9° |
| C14 | C20 | C16 | H14 | 179.6° | 179.7° |
| C14 | C20 | O01 | H17 | 180.0° | 90.1° |
| C10 | C16 | C20 | H14 | 180.0° | 179.7° |
| C10 | C16 | C20 | O01 | 179.2° | 180.0° |
| C20 | C16 | C10 | H1 | 179.8° | 179.7° |
| C16 | C20 | C14 | H13 | 179.4° | 180.0° |
| C16 | C20 | O01 | H17 | 0.3° | 90.0° |
| O01 | C20 | C14 | H13 | 0.9° | 0.1° |
| O01 | C20 | C16 | H14 | 0.8° | 0.3° |
| H1 | C10 | C16 | H14 | 0.2° | 0.0° |
| H2 | C13 | C19 | H16 | 1.0° | 0.3° |
| H3 | C15 | C09 | H10 | 0.1° | 0.2° |
| H4 | C17 | C11 | H11 | 0.9° | 0.3° |
| H5 | C22 | C18 | H15 | 1.0° | 0.2° |
| H5 | C22 | C19 | H16 | 0.4° | 0.3° |
| H6 | C07 | H7 | H8 | 120.0° | 119.9° |
| H9 | C08 | C14 | H13 | 0.4° | 0.0° |
| H12 | C12 | C18 | H15 | 0.2° | 0.2° |
