A1A13
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C24 | C23 | doub | 1.38Å | 1.40Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.38Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.40Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| BR14 | C13 | sing | 1.89Å | 1.97Å | |
| C22 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C26 | C21 | sing | 1.38Å | 1.40Å | Aromatic |
| C21 | C20 | sing | 1.51Å | 1.54Å | |
| C13 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.42Å | Aromatic |
| C19 | C20 | sing | 1.51Å | 1.36Å | |
| C19 | C18 | doub | 1.32Å | 1.54Å | |
| C15 | C16 | sing | 1.39Å | 1.37Å | Aromatic |
| C12 | C11 | doub | 1.37Å | 1.38Å | Aromatic |
| C18 | N17 | sing | 1.39Å | 1.50Å | |
| C16 | N17 | sing | 1.38Å | 1.55Å | |
| C16 | C10 | doub | 1.41Å | 1.44Å | Aromatic |
| C11 | C10 | sing | 1.40Å | 1.41Å | Aromatic |
| N17 | C02 | sing | 1.34Å | 1.46Å | |
| C10 | C04 | sing | 1.46Å | 1.53Å | |
| C02 | O01 | doub | 1.22Å | 1.25Å | |
| C02 | C03 | sing | 1.41Å | 1.53Å | |
| C04 | C03 | doub | 1.36Å | 1.50Å | |
| C04 | C05 | sing | 1.51Å | 1.57Å | |
| C05 | P06 | sing | 1.82Å | 1.95Å | |
| O09 | P06 | doub | 1.48Å | 1.50Å | |
| O07 | P06 | sing | 1.61Å | 1.49Å | |
| P06 | O08 | sing | 1.61Å | 1.51Å | |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.08Å | 1.08Å | |
| C12 | H3 | sing | 1.08Å | 1.08Å | |
| C03 | H4 | sing | 1.08Å | 1.08Å | |
| C05 | H5 | sing | 1.09Å | 1.10Å | |
| C05 | H6 | sing | 1.09Å | 1.10Å | |
| O07 | H7 | sing | 0.97Å | 0.95Å | |
| O08 | H8 | sing | 0.97Å | 0.95Å | |
| C18 | H9 | sing | 1.08Å | 1.08Å | |
| C19 | H11 | sing | 1.08Å | 1.08Å | |
| C20 | H13 | sing | 1.09Å | 1.10Å | |
| C20 | H14 | sing | 1.09Å | 1.10Å | |
| C22 | H15 | sing | 1.08Å | 1.08Å | |
| C23 | H16 | sing | 1.08Å | 1.08Å | |
| C24 | H17 | sing | 1.08Å | 1.08Å | |
| C25 | H18 | sing | 1.08Å | 1.08Å | |
| C26 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C23 | C24 | C25 | 120.4° | 119.9° |
| C24 | C23 | C22 | 121.5° | 120.0° |
| C24 | C23 | H16 | 119.3° | 120.0° |
| C23 | C24 | H17 | 119.8° | 120.0° |
| C24 | C25 | C26 | 118.6° | 120.1° |
| C25 | C24 | H17 | 119.8° | 120.1° |
| C24 | C25 | H18 | 120.7° | 119.9° |
| C23 | C22 | C21 | 117.6° | 120.0° |
| C23 | C22 | H15 | 121.2° | 120.0° |
| C22 | C23 | H16 | 119.3° | 120.0° |
| C25 | C26 | C21 | 121.1° | 120.0° |
| C26 | C25 | H18 | 120.7° | 120.0° |
| C25 | C26 | H19 | 119.5° | 120.0° |
| BR14 | C13 | C15 | 114.0° | 119.7° |
| BR14 | C13 | C12 | 122.2° | 119.7° |
| C22 | C21 | C26 | 120.9° | 120.0° |
| C22 | C21 | C20 | 121.9° | 120.0° |
| C21 | C22 | H15 | 121.2° | 120.0° |
| C26 | C21 | C20 | 117.2° | 120.0° |
| C21 | C26 | H19 | 119.5° | 120.0° |
| C21 | C20 | C19 | 105.5° | 109.5° |
| C21 | C20 | H13 | 110.5° | 109.5° |
| C21 | C20 | H14 | 110.4° | 109.5° |
| C15 | C13 | C12 | 123.8° | 120.6° |
| C13 | C15 | C16 | 118.2° | 119.8° |
| C13 | C15 | H1 | 120.9° | 120.1° |
| C13 | C12 | C11 | 118.4° | 120.6° |
| C13 | C12 | H3 | 120.8° | 119.7° |
| C20 | C19 | C18 | 115.1° | 120.0° |
| C20 | C19 | H11 | 122.5° | 120.0° |
| C19 | C20 | H13 | 110.4° | 109.4° |
| C19 | C20 | H14 | 110.4° | 109.5° |
| C19 | C18 | N17 | 117.4° | 120.0° |
| C19 | C18 | H9 | 121.3° | 120.0° |
| C18 | C19 | H11 | 122.5° | 120.0° |
| C15 | C16 | N17 | 118.2° | 121.0° |
| C15 | C16 | C10 | 118.9° | 119.4° |
| C16 | C15 | H1 | 120.9° | 120.1° |
| C12 | C11 | C10 | 118.3° | 119.7° |
| C12 | C11 | H2 | 120.9° | 120.1° |
| C11 | C12 | H3 | 120.8° | 119.7° |
| C18 | N17 | C16 | 122.6° | 119.5° |
| C18 | N17 | C02 | 117.9° | 119.5° |
| N17 | C18 | H9 | 121.3° | 120.0° |
| N17 | C16 | C10 | 122.8° | 119.6° |
| C16 | N17 | C02 | 119.6° | 120.9° |
| C16 | C10 | C11 | 122.4° | 119.8° |
| C16 | C10 | C04 | 118.3° | 119.0° |
| C11 | C10 | C04 | 119.3° | 121.1° |
| C10 | C11 | H2 | 120.9° | 120.2° |
| N17 | C02 | O01 | 116.9° | 119.2° |
| N17 | C02 | C03 | 118.2° | 121.7° |
| C10 | C04 | C03 | 119.3° | 118.6° |
| C10 | C04 | C05 | 116.0° | 120.8° |
| O01 | C02 | C03 | 124.9° | 119.1° |
| C02 | C03 | C04 | 121.7° | 120.2° |
| C02 | C03 | H4 | 119.1° | 119.9° |
| C03 | C04 | C05 | 124.3° | 120.7° |
| C04 | C03 | H4 | 119.1° | 119.9° |
| C04 | C05 | P06 | 101.1° | 109.5° |
| C04 | C05 | H5 | 111.5° | 109.4° |
| C04 | C05 | H6 | 111.5° | 109.5° |
| C05 | P06 | O09 | 109.3° | 109.5° |
| C05 | P06 | O07 | 112.4° | 109.5° |
| C05 | P06 | O08 | 112.4° | 109.4° |
| P06 | C05 | H5 | 111.5° | 109.5° |
| P06 | C05 | H6 | 111.5° | 109.5° |
| O09 | P06 | O07 | 108.5° | 109.5° |
| O09 | P06 | O08 | 112.7° | 109.4° |
| O07 | P06 | O08 | 101.4° | 109.4° |
| P06 | O07 | H7 | 109.5° | 114.1° |
| P06 | O08 | H8 | 109.5° | 114.0° |
| H5 | C05 | H6 | 109.5° | 109.5° |
| H13 | C20 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C23 | C24 | C25 | H17 | 180.0° | 180.0° |
| C24 | C23 | C22 | H16 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 0.1° | 0.3° |
| C24 | C23 | C22 | C21 | 0.6° | 0.0° |
| C24 | C23 | C22 | H15 | 179.4° | 179.9° |
| C23 | C24 | C25 | H18 | 179.9° | 179.9° |
| C25 | C24 | C23 | C22 | 0.1° | 0.0° |
| C24 | C25 | C26 | H18 | 180.0° | 179.8° |
| C24 | C25 | C26 | C21 | 0.1° | 0.5° |
| C25 | C24 | C23 | H16 | 179.9° | 180.0° |
| C24 | C25 | C26 | H19 | 179.9° | 180.0° |
| C23 | C22 | C21 | H15 | 180.0° | 179.9° |
| C23 | C22 | C21 | C26 | 0.8° | 0.3° |
| C23 | C22 | C21 | C20 | 178.8° | 179.9° |
| C22 | C23 | C24 | H17 | 179.9° | 180.0° |
| C25 | C26 | C21 | C22 | 0.6° | 0.6° |
| C25 | C26 | C21 | H19 | 180.0° | 179.5° |
| C25 | C26 | C21 | C20 | 179.1° | 179.7° |
| C26 | C25 | C24 | H17 | 179.9° | 179.8° |
| BR14 | C13 | C15 | C12 | 176.5° | 179.8° |
| BR14 | C13 | C15 | C16 | 178.9° | 179.7° |
| BR14 | C13 | C12 | C11 | 177.6° | 179.7° |
| BR14 | C13 | C15 | H1 | 1.1° | 0.3° |
| BR14 | C13 | C12 | H3 | 2.4° | 0.3° |
| C22 | C21 | C26 | C20 | 179.6° | 179.8° |
| C22 | C21 | C20 | C19 | 157.3° | 90.0° |
| C22 | C21 | C20 | H13 | 83.3° | 30.0° |
| C22 | C21 | C20 | H14 | 38.0° | 150.0° |
| C21 | C22 | C23 | H16 | 179.4° | 180.0° |
| C22 | C21 | C26 | H19 | 179.5° | 180.0° |
| C26 | C21 | C20 | C19 | 23.0° | 90.3° |
| C26 | C21 | C20 | H13 | 96.3° | 149.8° |
| C26 | C21 | C20 | H14 | 142.4° | 29.8° |
| C26 | C21 | C22 | H15 | 179.2° | 179.8° |
| C21 | C26 | C25 | H18 | 179.9° | 179.7° |
| C21 | C20 | C19 | H13 | 119.4° | 120.0° |
| C21 | C20 | C19 | H14 | 119.4° | 120.0° |
| C21 | C20 | C19 | C18 | 179.2° | 126.5° |
| C21 | C20 | C19 | H11 | 0.8° | 53.4° |
| C21 | C20 | H13 | H14 | 121.8° | 120.0° |
| C20 | C21 | C22 | H15 | 1.2° | 0.0° |
| C20 | C21 | C26 | H19 | 0.9° | 0.2° |
| C13 | C15 | C16 | H1 | 180.0° | 180.0° |
| C15 | C13 | C12 | C11 | 1.3° | 0.0° |
| C13 | C15 | C16 | N17 | 179.2° | 180.0° |
| C13 | C15 | C16 | C10 | 2.6° | 0.0° |
| C15 | C13 | C12 | H3 | 178.6° | 179.9° |
| C12 | C13 | C15 | C16 | 2.4° | 0.1° |
| C13 | C12 | C11 | H3 | 180.0° | 180.0° |
| C13 | C12 | C11 | C10 | 0.5° | 0.0° |
| C12 | C13 | C15 | H1 | 177.6° | 179.9° |
| C13 | C12 | C11 | H2 | 179.5° | 180.0° |
| C20 | C19 | C18 | H11 | 180.0° | 179.9° |
| C20 | C19 | C18 | N17 | 15.9° | 6.3° |
| C20 | C19 | C18 | H9 | 164.1° | 173.7° |
| C19 | C20 | H13 | H14 | 121.8° | 119.9° |
| C19 | C18 | N17 | H9 | 180.0° | 180.0° |
| C19 | C18 | N17 | C16 | 75.7° | 90.3° |
| C19 | C18 | N17 | C02 | 106.1° | 89.7° |
| C18 | C19 | C20 | H13 | 59.8° | 113.5° |
| C18 | C19 | C20 | H14 | 61.5° | 6.4° |
| C15 | C16 | N17 | C18 | 0.9° | 0.0° |
| C15 | C16 | N17 | C10 | 178.2° | 180.0° |
| C15 | C16 | C10 | C11 | 1.9° | 0.0° |
| C15 | C16 | N17 | C02 | 179.1° | 180.0° |
| C15 | C16 | C10 | C04 | 180.0° | 180.0° |
| C12 | C11 | C10 | C16 | 0.8° | 0.0° |
| C12 | C11 | C10 | H2 | 180.0° | 180.0° |
| C12 | C11 | C10 | C04 | 178.9° | 180.0° |
| C18 | N17 | C16 | C02 | 178.3° | 180.0° |
| C18 | N17 | C16 | C10 | 177.3° | 180.0° |
| C18 | N17 | C02 | O01 | 1.9° | 0.0° |
| C18 | N17 | C02 | C03 | 178.3° | 180.0° |
| N17 | C18 | C19 | H11 | 164.1° | 173.8° |
| N17 | C16 | C10 | C11 | 180.0° | 180.0° |
| N17 | C16 | C10 | C04 | 1.8° | 0.0° |
| C16 | N17 | C02 | O01 | 179.7° | 180.0° |
| C16 | N17 | C02 | C03 | 0.1° | 0.0° |
| N17 | C16 | C15 | H1 | 0.8° | 0.1° |
| C16 | N17 | C18 | H9 | 104.3° | 89.7° |
| C16 | C10 | C11 | C04 | 178.1° | 180.0° |
| C10 | C16 | N17 | C02 | 1.0° | 0.0° |
| C16 | C10 | C04 | C03 | 1.8° | 0.0° |
| C16 | C10 | C04 | C05 | 176.1° | 180.0° |
| C10 | C16 | C15 | H1 | 177.5° | 180.0° |
| C16 | C10 | C11 | H2 | 179.2° | 179.9° |
| C11 | C10 | C04 | C03 | 180.0° | 180.0° |
| C11 | C10 | C04 | C05 | 5.7° | 0.0° |
| C10 | C11 | C12 | H3 | 179.5° | 180.0° |
| N17 | C02 | O01 | C03 | 179.8° | 180.0° |
| N17 | C02 | C03 | C04 | 0.1° | 0.0° |
| N17 | C02 | C03 | H4 | 179.8° | 179.9° |
| C02 | N17 | C18 | H9 | 74.0° | 90.3° |
| C10 | C04 | C03 | C02 | 1.0° | 0.0° |
| C10 | C04 | C03 | C05 | 173.7° | 180.0° |
| C10 | C04 | C05 | P06 | 90.1° | 180.0° |
| C04 | C10 | C11 | H2 | 1.1° | 0.0° |
| C10 | C04 | C03 | H4 | 179.0° | 179.9° |
| C10 | C04 | C05 | H5 | 151.3° | 60.0° |
| C10 | C04 | C05 | H6 | 28.6° | 60.0° |
| O01 | C02 | C03 | C04 | 179.6° | 180.0° |
| O01 | C02 | C03 | H4 | 0.4° | 0.0° |
| C02 | C03 | C04 | H4 | 180.0° | 180.0° |
| C02 | C03 | C04 | C05 | 174.7° | 180.0° |
| C03 | C04 | C05 | P06 | 83.8° | 0.0° |
| C03 | C04 | C05 | H5 | 34.8° | 120.0° |
| C03 | C04 | C05 | H6 | 157.5° | 120.0° |
| C04 | C05 | P06 | H5 | 118.6° | 119.9° |
| C04 | C05 | P06 | H6 | 118.6° | 120.1° |
| C04 | C05 | P06 | O09 | 102.1° | 54.9° |
| C04 | C05 | P06 | O07 | 18.4° | 175.0° |
| C04 | C05 | P06 | O08 | 132.0° | 65.0° |
| C05 | C04 | C03 | H4 | 5.2° | 0.0° |
| C04 | C05 | H5 | H6 | 123.8° | 120.0° |
| C05 | P06 | O09 | O07 | 122.8° | 120.1° |
| C05 | P06 | O09 | O08 | 125.8° | 120.0° |
| C05 | P06 | O07 | O08 | 120.2° | 120.0° |
| P06 | C05 | H5 | H6 | 123.9° | 120.0° |
| C05 | P06 | O07 | H7 | 120.9° | 180.0° |
| C05 | P06 | O08 | H8 | 124.1° | 60.0° |
| O09 | P06 | O07 | O08 | 118.8° | 120.0° |
| O09 | P06 | C05 | H5 | 139.3° | 65.0° |
| O09 | P06 | C05 | H6 | 16.5° | 175.0° |
| O09 | P06 | O07 | H7 | 0.0° | 59.9° |
| O09 | P06 | O08 | H8 | 0.0° | 180.0° |
| O07 | P06 | C05 | H5 | 100.3° | 55.1° |
| O07 | P06 | C05 | H6 | 137.0° | 65.0° |
| O07 | P06 | O08 | H8 | 115.7° | 60.0° |
| O08 | P06 | C05 | H5 | 13.4° | 175.0° |
| O08 | P06 | C05 | H6 | 109.4° | 55.0° |
| O08 | P06 | O07 | H7 | 118.8° | 60.0° |
| H2 | C11 | C12 | H3 | 0.5° | 0.0° |
| H9 | C18 | C19 | H11 | 15.9° | 6.2° |
| H11 | C19 | C20 | H13 | 120.2° | 66.6° |
| H11 | C19 | C20 | H14 | 118.5° | 173.5° |
| H15 | C22 | C23 | H16 | 0.6° | 0.1° |
| H16 | C23 | C24 | H17 | 0.2° | 0.0° |
| H17 | C24 | C25 | H18 | 0.1° | 0.0° |
| H18 | C25 | C26 | H19 | 0.1° | 0.2° |
