A1A20
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR14 | C13 | sing | 1.89Å | 2.04Å | |
| C21 | C20 | sing | 1.54Å | 1.59Å | |
| C21 | C22 | sing | 1.55Å | 1.61Å | |
| C20 | C19 | sing | 1.54Å | 1.63Å | |
| C22 | C23 | sing | 1.55Å | 1.49Å | |
| C13 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C19 | C23 | sing | 1.54Å | 1.60Å | |
| C19 | C18 | sing | 1.53Å | 1.62Å | |
| C15 | C16 | sing | 1.39Å | 1.42Å | Aromatic |
| C12 | C11 | doub | 1.37Å | 1.44Å | Aromatic |
| C18 | N17 | sing | 1.47Å | 1.59Å | |
| C16 | N17 | sing | 1.38Å | 1.48Å | |
| C16 | C10 | doub | 1.41Å | 1.47Å | Aromatic |
| C11 | C10 | sing | 1.40Å | 1.44Å | Aromatic |
| N17 | C02 | sing | 1.34Å | 1.54Å | |
| C10 | C04 | sing | 1.46Å | 1.49Å | |
| C02 | O01 | doub | 1.22Å | 1.29Å | |
| C02 | C03 | sing | 1.41Å | 1.50Å | |
| C04 | C03 | doub | 1.36Å | 1.45Å | |
| C04 | C05 | sing | 1.51Å | 1.50Å | |
| C05 | P06 | sing | 1.82Å | 2.04Å | |
| O08 | P06 | doub | 1.48Å | 1.50Å | |
| O07 | P06 | sing | 1.61Å | 1.55Å | |
| P06 | O09 | sing | 1.61Å | 1.50Å | |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C20 | H2 | sing | 1.09Å | 1.10Å | |
| C20 | H3 | sing | 1.09Å | 1.10Å | |
| C21 | H4 | sing | 1.09Å | 1.10Å | |
| C21 | H5 | sing | 1.09Å | 1.10Å | |
| C22 | H6 | sing | 1.09Å | 1.10Å | |
| C22 | H7 | sing | 1.09Å | 1.10Å | |
| C03 | H8 | sing | 1.08Å | 1.08Å | |
| C05 | H9 | sing | 1.09Å | 1.10Å | |
| C05 | H10 | sing | 1.09Å | 1.10Å | |
| O07 | H11 | sing | 0.97Å | 0.95Å | |
| O09 | H12 | sing | 0.97Å | 0.95Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | H14 | sing | 1.08Å | 1.08Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C23 | H18 | sing | 1.09Å | 1.10Å | |
| C23 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR14 | C13 | C15 | 109.5° | 119.6° |
| BR14 | C13 | C12 | 120.1° | 119.7° |
| C20 | C21 | C22 | 103.2° | 104.2° |
| C21 | C20 | C19 | 105.8° | 106.6° |
| C21 | C20 | H2 | 110.4° | 110.0° |
| C21 | C20 | H3 | 110.4° | 110.0° |
| C20 | C21 | H4 | 111.0° | 110.5° |
| C20 | C21 | H5 | 111.0° | 110.5° |
| C21 | C22 | C23 | 105.4° | 102.7° |
| C22 | C21 | H4 | 111.0° | 110.4° |
| C22 | C21 | H5 | 111.0° | 110.5° |
| C21 | C22 | H6 | 110.5° | 110.8° |
| C21 | C22 | H7 | 110.5° | 110.8° |
| C20 | C19 | C23 | 103.1° | 106.6° |
| C20 | C19 | C18 | 124.2° | 110.0° |
| C19 | C20 | H2 | 110.4° | 110.0° |
| C19 | C20 | H3 | 110.4° | 110.0° |
| C20 | C19 | H17 | 105.5° | 110.0° |
| C22 | C23 | C19 | 102.8° | 104.2° |
| C23 | C22 | H6 | 110.5° | 110.8° |
| C23 | C22 | H7 | 110.5° | 110.7° |
| C22 | C23 | H18 | 111.1° | 110.5° |
| C22 | C23 | H19 | 111.1° | 110.5° |
| C15 | C13 | C12 | 130.2° | 120.7° |
| C13 | C15 | C16 | 119.3° | 119.7° |
| C13 | C15 | H1 | 120.3° | 120.2° |
| C13 | C12 | C11 | 111.1° | 120.6° |
| C13 | C12 | H14 | 124.4° | 119.7° |
| C23 | C19 | C18 | 111.2° | 110.1° |
| C23 | C19 | H17 | 105.8° | 110.0° |
| C19 | C23 | H18 | 111.1° | 110.5° |
| C19 | C23 | H19 | 111.1° | 110.5° |
| C19 | C18 | N17 | 109.0° | 109.4° |
| C19 | C18 | H15 | 109.6° | 109.4° |
| C19 | C18 | H16 | 109.6° | 109.4° |
| C18 | C19 | H17 | 105.6° | 110.1° |
| C15 | C16 | N17 | 120.5° | 121.0° |
| C15 | C16 | C10 | 114.9° | 119.4° |
| C16 | C15 | H1 | 120.4° | 120.1° |
| C12 | C11 | C10 | 122.4° | 119.7° |
| C12 | C11 | H13 | 118.8° | 120.1° |
| C11 | C12 | H14 | 124.5° | 119.8° |
| C18 | N17 | C16 | 124.0° | 119.5° |
| C18 | N17 | C02 | 120.2° | 119.5° |
| N17 | C18 | H15 | 109.6° | 109.5° |
| N17 | C18 | H16 | 109.6° | 109.5° |
| N17 | C16 | C10 | 124.6° | 119.6° |
| C16 | N17 | C02 | 115.8° | 121.0° |
| C16 | C10 | C11 | 122.0° | 119.9° |
| C16 | C10 | C04 | 120.6° | 119.0° |
| C11 | C10 | C04 | 117.3° | 121.1° |
| C10 | C11 | H13 | 118.8° | 120.1° |
| N17 | C02 | O01 | 116.9° | 119.2° |
| N17 | C02 | C03 | 116.2° | 121.7° |
| C10 | C04 | C03 | 115.0° | 118.5° |
| C10 | C04 | C05 | 117.1° | 120.8° |
| O01 | C02 | C03 | 126.8° | 119.2° |
| C02 | C03 | C04 | 127.6° | 120.2° |
| C02 | C03 | H8 | 116.2° | 119.8° |
| C03 | C04 | C05 | 127.3° | 120.7° |
| C04 | C03 | H8 | 116.2° | 120.0° |
| C04 | C05 | P06 | 100.1° | 109.5° |
| C04 | C05 | H9 | 111.8° | 109.5° |
| C04 | C05 | H10 | 111.7° | 109.5° |
| C05 | P06 | O08 | 107.1° | 109.5° |
| C05 | P06 | O07 | 108.6° | 109.5° |
| C05 | P06 | O09 | 107.3° | 109.5° |
| P06 | C05 | H9 | 111.8° | 109.5° |
| P06 | C05 | H10 | 111.8° | 109.5° |
| O08 | P06 | O07 | 109.5° | 109.5° |
| O08 | P06 | O09 | 114.9° | 109.5° |
| O07 | P06 | O09 | 109.2° | 109.5° |
| P06 | O07 | H11 | 109.5° | 114.0° |
| P06 | O09 | H12 | 109.5° | 114.0° |
| H2 | C20 | H3 | 109.5° | 110.0° |
| H4 | C21 | H5 | 109.5° | 110.6° |
| H6 | C22 | H7 | 109.5° | 110.8° |
| H9 | C05 | H10 | 109.5° | 109.4° |
| H15 | C18 | H16 | 109.5° | 109.5° |
| H18 | C23 | H19 | 109.5° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR14 | C13 | C15 | C12 | 174.9° | 179.8° |
| BR14 | C13 | C15 | C16 | 179.0° | 180.0° |
| BR14 | C13 | C12 | C11 | 176.4° | 180.0° |
| BR14 | C13 | C15 | H1 | 1.0° | 0.2° |
| BR14 | C13 | C12 | H14 | 3.6° | 0.0° |
| C20 | C21 | C22 | H4 | 119.0° | 118.7° |
| C20 | C21 | C22 | H5 | 119.0° | 118.7° |
| C21 | C20 | C19 | H2 | 119.4° | 119.3° |
| C21 | C20 | C19 | H3 | 119.4° | 119.3° |
| C20 | C21 | C22 | C23 | 34.9° | 37.9° |
| C21 | C20 | C19 | C23 | 15.9° | 0.0° |
| C21 | C20 | C19 | C18 | 143.3° | 119.3° |
| C21 | C20 | H2 | H3 | 121.7° | 121.4° |
| C20 | C21 | H4 | H5 | 123.0° | 122.7° |
| C20 | C21 | C22 | H6 | 154.3° | 156.3° |
| C20 | C21 | C22 | H7 | 84.4° | 80.3° |
| C21 | C20 | C19 | H17 | 94.9° | 119.3° |
| C22 | C21 | C20 | C19 | 9.9° | 23.6° |
| C21 | C22 | C23 | H6 | 119.3° | 118.3° |
| C21 | C22 | C23 | H7 | 119.4° | 118.3° |
| C21 | C22 | C23 | C19 | 45.5° | 37.9° |
| C22 | C21 | C20 | H2 | 109.5° | 95.7° |
| C22 | C21 | C20 | H3 | 129.3° | 142.9° |
| C22 | C21 | H4 | H5 | 122.9° | 122.6° |
| C21 | C22 | H6 | H7 | 121.9° | 123.4° |
| C21 | C22 | C23 | H18 | 73.4° | 80.7° |
| C21 | C22 | C23 | H19 | 164.4° | 156.6° |
| C20 | C19 | C23 | C22 | 37.9° | 23.6° |
| C20 | C19 | C23 | C18 | 135.2° | 119.3° |
| C20 | C19 | C23 | H17 | 110.5° | 119.2° |
| C20 | C19 | C18 | H17 | 121.7° | 121.4° |
| C20 | C19 | C18 | N17 | 175.1° | 175.0° |
| C19 | C20 | H2 | H3 | 121.7° | 121.4° |
| C19 | C20 | C21 | H4 | 109.1° | 95.0° |
| C19 | C20 | C21 | H5 | 128.9° | 142.3° |
| C20 | C19 | C18 | H15 | 65.0° | 65.0° |
| C20 | C19 | C18 | H16 | 55.2° | 55.0° |
| C20 | C19 | C23 | H18 | 81.0° | 95.1° |
| C20 | C19 | C23 | H19 | 156.8° | 142.3° |
| C22 | C23 | C19 | H18 | 118.9° | 118.7° |
| C22 | C23 | C19 | H19 | 118.9° | 118.7° |
| C22 | C23 | C19 | C18 | 173.1° | 142.9° |
| C23 | C22 | C21 | H4 | 84.1° | 80.7° |
| C23 | C22 | C21 | H5 | 153.9° | 156.6° |
| C23 | C22 | H6 | H7 | 121.9° | 123.3° |
| C22 | C23 | C19 | H17 | 72.7° | 95.6° |
| C22 | C23 | H18 | H19 | 123.1° | 122.6° |
| C13 | C15 | C16 | H1 | 180.0° | 179.8° |
| C15 | C13 | C12 | C11 | 1.9° | 0.2° |
| C13 | C15 | C16 | N17 | 178.6° | 180.0° |
| C13 | C15 | C16 | C10 | 2.1° | 0.0° |
| C15 | C13 | C12 | H14 | 178.1° | 179.8° |
| C12 | C13 | C15 | C16 | 4.0° | 0.2° |
| C13 | C12 | C11 | H14 | 180.0° | 179.9° |
| C13 | C12 | C11 | C10 | 1.8° | 0.0° |
| C12 | C13 | C15 | H1 | 176.0° | 180.0° |
| C13 | C12 | C11 | H13 | 178.2° | 180.0° |
| C23 | C19 | C18 | H17 | 114.4° | 121.4° |
| C23 | C19 | C18 | N17 | 51.2° | 67.8° |
| C23 | C19 | C20 | H2 | 135.3° | 119.3° |
| C23 | C19 | C20 | H3 | 103.5° | 119.3° |
| C19 | C23 | C22 | H6 | 164.9° | 156.2° |
| C19 | C23 | C22 | H7 | 73.8° | 80.4° |
| C23 | C19 | C18 | H15 | 171.1° | 52.2° |
| C23 | C19 | C18 | H16 | 68.7° | 172.2° |
| C19 | C23 | H18 | H19 | 123.1° | 122.7° |
| C19 | C18 | N17 | H15 | 119.9° | 120.0° |
| C19 | C18 | N17 | H16 | 119.9° | 119.9° |
| C19 | C18 | N17 | C16 | 77.6° | 90.0° |
| C19 | C18 | N17 | C02 | 101.2° | 90.0° |
| C18 | C19 | C20 | H2 | 97.2° | 121.4° |
| C18 | C19 | C20 | H3 | 23.9° | 0.0° |
| C19 | C18 | H15 | H16 | 120.2° | 120.0° |
| C18 | C19 | C23 | H18 | 54.2° | 24.2° |
| C18 | C19 | C23 | H19 | 68.0° | 98.4° |
| C15 | C16 | N17 | C18 | 0.7° | 0.0° |
| C15 | C16 | N17 | C10 | 179.2° | 180.0° |
| C15 | C16 | C10 | C11 | 1.2° | 0.2° |
| C15 | C16 | N17 | C02 | 179.6° | 180.0° |
| C15 | C16 | C10 | C04 | 178.7° | 180.0° |
| C12 | C11 | C10 | C16 | 3.3° | 0.2° |
| C12 | C11 | C10 | H13 | 180.0° | 180.0° |
| C12 | C11 | C10 | C04 | 176.6° | 180.0° |
| C18 | N17 | C16 | C02 | 178.9° | 180.0° |
| C18 | N17 | C16 | C10 | 179.9° | 180.0° |
| C18 | N17 | C02 | O01 | 2.0° | 0.2° |
| C18 | N17 | C02 | C03 | 179.7° | 179.7° |
| N17 | C18 | H15 | H16 | 120.2° | 120.1° |
| N17 | C18 | C19 | H17 | 63.2° | 53.6° |
| N17 | C16 | C10 | C11 | 178.0° | 179.8° |
| N17 | C16 | C10 | C04 | 2.1° | 0.0° |
| C16 | N17 | C02 | O01 | 179.1° | 179.8° |
| C16 | N17 | C02 | C03 | 0.8° | 0.3° |
| N17 | C16 | C15 | H1 | 1.4° | 0.2° |
| C16 | N17 | C18 | H15 | 42.3° | 150.0° |
| C16 | N17 | C18 | H16 | 162.5° | 29.9° |
| C16 | C10 | C11 | C04 | 179.9° | 179.8° |
| C10 | C16 | N17 | C02 | 1.2° | 0.0° |
| C16 | C10 | C04 | C03 | 2.4° | 0.2° |
| C16 | C10 | C04 | C05 | 174.7° | 179.8° |
| C10 | C16 | C15 | H1 | 177.9° | 179.8° |
| C16 | C10 | C11 | H13 | 176.7° | 179.8° |
| C11 | C10 | C04 | C03 | 177.7° | 180.0° |
| C11 | C10 | C04 | C05 | 5.4° | 0.0° |
| C10 | C11 | C12 | H14 | 178.2° | 180.0° |
| N17 | C02 | O01 | C03 | 178.1° | 179.5° |
| N17 | C02 | C03 | C04 | 1.4° | 0.5° |
| N17 | C02 | C03 | H8 | 178.6° | 179.5° |
| C02 | N17 | C18 | H15 | 138.9° | 30.0° |
| C02 | N17 | C18 | H16 | 18.7° | 150.1° |
| C10 | C04 | C03 | C02 | 2.2° | 0.5° |
| C10 | C04 | C03 | C05 | 171.4° | 180.0° |
| C10 | C04 | C05 | P06 | 87.3° | 180.0° |
| C10 | C04 | C03 | H8 | 177.8° | 179.5° |
| C10 | C04 | C05 | H9 | 154.2° | 60.0° |
| C10 | C04 | C05 | H10 | 31.2° | 60.0° |
| C04 | C10 | C11 | H13 | 3.5° | 0.0° |
| O01 | C02 | C03 | C04 | 179.5° | 180.0° |
| O01 | C02 | C03 | H8 | 0.5° | 0.0° |
| C02 | C03 | C04 | H8 | 180.0° | 180.0° |
| C02 | C03 | C04 | C05 | 173.6° | 179.5° |
| C03 | C04 | C05 | P06 | 83.9° | 0.0° |
| C03 | C04 | C05 | H9 | 34.5° | 120.0° |
| C03 | C04 | C05 | H10 | 157.6° | 120.0° |
| C04 | C05 | P06 | H9 | 118.5° | 120.0° |
| C04 | C05 | P06 | H10 | 118.4° | 120.1° |
| C04 | C05 | P06 | O08 | 103.3° | 55.0° |
| C04 | C05 | P06 | O07 | 14.8° | 65.0° |
| C04 | C05 | P06 | O09 | 132.8° | 175.0° |
| C05 | C04 | C03 | H8 | 6.4° | 0.5° |
| C04 | C05 | H9 | H10 | 124.4° | 120.0° |
| C05 | P06 | O08 | O07 | 117.6° | 120.0° |
| C05 | P06 | O08 | O09 | 119.1° | 120.0° |
| C05 | P06 | O07 | O09 | 116.8° | 120.0° |
| P06 | C05 | H9 | H10 | 124.4° | 120.0° |
| C05 | P06 | O07 | H11 | 116.7° | 60.0° |
| C05 | P06 | O09 | H12 | 119.0° | 180.0° |
| O08 | P06 | O07 | O09 | 126.6° | 120.0° |
| O08 | P06 | C05 | H9 | 138.2° | 65.0° |
| O08 | P06 | C05 | H10 | 15.1° | 175.0° |
| O08 | P06 | O07 | H11 | 0.0° | 180.0° |
| O08 | P06 | O09 | H12 | 0.0° | 60.0° |
| O07 | P06 | C05 | H9 | 103.7° | 175.0° |
| O07 | P06 | C05 | H10 | 133.3° | 55.0° |
| O07 | P06 | O09 | H12 | 123.4° | 60.0° |
| O09 | P06 | C05 | H9 | 14.3° | 54.9° |
| O09 | P06 | C05 | H10 | 108.8° | 65.0° |
| O09 | P06 | O07 | H11 | 126.6° | 60.0° |
| H2 | C20 | C21 | H4 | 131.5° | 145.7° |
| H2 | C20 | C21 | H5 | 9.4° | 23.0° |
| H2 | C20 | C19 | H17 | 24.5° | 0.0° |
| H3 | C20 | C21 | H4 | 10.4° | 24.3° |
| H3 | C20 | C21 | H5 | 111.7° | 98.4° |
| H3 | C20 | C19 | H17 | 145.7° | 121.4° |
| H4 | C21 | C22 | H6 | 35.3° | 37.6° |
| H4 | C21 | C22 | H7 | 156.6° | 161.0° |
| H5 | C21 | C22 | H6 | 86.7° | 85.1° |
| H5 | C21 | C22 | H7 | 34.6° | 38.4° |
| H6 | C22 | C23 | H18 | 46.0° | 37.6° |
| H6 | C22 | C23 | H19 | 76.2° | 85.0° |
| H7 | C22 | C23 | H18 | 167.3° | 161.0° |
| H7 | C22 | C23 | H19 | 45.1° | 38.4° |
| H13 | C11 | C12 | H14 | 1.8° | 0.0° |
| H15 | C18 | C19 | H17 | 56.7° | 173.6° |
| H16 | C18 | C19 | H17 | 176.9° | 66.4° |
| H17 | C19 | C23 | H18 | 168.4° | 145.7° |
| H17 | C19 | C23 | H19 | 46.3° | 23.0° |
