A1A14
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR13 | C12 | sing | 1.89Å | 1.96Å | |
| C22 | C21 | sing | 1.55Å | 1.37Å | |
| C22 | C18 | sing | 1.55Å | 1.61Å | |
| C21 | C20 | sing | 1.54Å | 1.68Å | |
| C12 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C18 | C17 | sing | 1.53Å | 1.56Å | |
| C18 | C19 | sing | 1.54Å | 1.60Å | |
| C14 | C15 | sing | 1.39Å | 1.35Å | Aromatic |
| C17 | N16 | sing | 1.46Å | 1.50Å | |
| C20 | C19 | sing | 1.54Å | 1.37Å | |
| C11 | C10 | doub | 1.36Å | 1.42Å | Aromatic |
| C15 | N16 | sing | 1.38Å | 1.50Å | |
| C15 | C09 | doub | 1.41Å | 1.43Å | Aromatic |
| N16 | C23 | sing | 1.34Å | 1.44Å | |
| C10 | C09 | sing | 1.40Å | 1.37Å | Aromatic |
| C09 | C03 | sing | 1.46Å | 1.51Å | |
| C23 | O24 | doub | 1.22Å | 1.19Å | |
| C23 | C02 | sing | 1.41Å | 1.50Å | |
| C03 | C02 | doub | 1.36Å | 1.48Å | |
| C03 | C04 | sing | 1.51Å | 1.57Å | |
| C02 | C01 | sing | 1.51Å | 1.54Å | |
| C04 | P05 | sing | 1.82Å | 1.80Å | |
| O06 | P05 | doub | 1.48Å | 1.53Å | |
| O08 | P05 | sing | 1.61Å | 1.54Å | |
| P05 | O07 | sing | 1.61Å | 1.52Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.08Å | 1.08Å | |
| C14 | H3 | sing | 1.08Å | 1.08Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C04 | H7 | sing | 1.09Å | 1.10Å | |
| C04 | H8 | sing | 1.09Å | 1.10Å | |
| O07 | H9 | sing | 0.97Å | 0.95Å | |
| O08 | H10 | sing | 0.97Å | 0.95Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| C20 | H16 | sing | 1.09Å | 1.10Å | |
| C20 | H17 | sing | 1.09Å | 1.10Å | |
| C21 | H18 | sing | 1.09Å | 1.10Å | |
| C21 | H19 | sing | 1.09Å | 1.10Å | |
| C22 | H20 | sing | 1.09Å | 1.10Å | |
| C22 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR13 | C12 | C14 | 114.8° | 119.7° |
| BR13 | C12 | C11 | 120.2° | 119.7° |
| C21 | C22 | C18 | 101.4° | 102.8° |
| C22 | C21 | C20 | 105.8° | 104.2° |
| C22 | C21 | H18 | 110.4° | 110.5° |
| C22 | C21 | H19 | 110.4° | 110.6° |
| C21 | C22 | H20 | 111.4° | 110.8° |
| C21 | C22 | H21 | 111.5° | 110.7° |
| C22 | C18 | C17 | 105.3° | 110.5° |
| C22 | C18 | C19 | 101.5° | 104.2° |
| C22 | C18 | H13 | 111.3° | 110.5° |
| C18 | C22 | H20 | 111.4° | 110.8° |
| C18 | C22 | H21 | 111.4° | 110.7° |
| C21 | C20 | C19 | 108.0° | 106.6° |
| C21 | C20 | H16 | 109.9° | 110.1° |
| C21 | C20 | H17 | 109.8° | 110.1° |
| C20 | C21 | H18 | 110.4° | 110.5° |
| C20 | C21 | H19 | 110.4° | 110.5° |
| C14 | C12 | C11 | 125.0° | 120.7° |
| C12 | C14 | C15 | 117.2° | 119.7° |
| C12 | C14 | H3 | 121.4° | 120.2° |
| C12 | C11 | C10 | 117.7° | 120.6° |
| C12 | C11 | H2 | 121.1° | 119.7° |
| C17 | C18 | C19 | 114.3° | 110.5° |
| C18 | C17 | N16 | 109.1° | 109.5° |
| C18 | C17 | H11 | 109.6° | 109.5° |
| C18 | C17 | H12 | 109.6° | 109.4° |
| C17 | C18 | H13 | 112.1° | 110.5° |
| C18 | C19 | C20 | 103.3° | 106.6° |
| C19 | C18 | H13 | 111.5° | 110.5° |
| C18 | C19 | H14 | 111.0° | 110.0° |
| C18 | C19 | H15 | 111.0° | 110.0° |
| C14 | C15 | N16 | 117.5° | 121.0° |
| C14 | C15 | C09 | 119.9° | 119.4° |
| C15 | C14 | H3 | 121.4° | 120.1° |
| C17 | N16 | C15 | 120.4° | 119.5° |
| C17 | N16 | C23 | 120.2° | 119.5° |
| N16 | C17 | H11 | 109.6° | 109.5° |
| N16 | C17 | H12 | 109.6° | 109.5° |
| C20 | C19 | H14 | 111.0° | 110.0° |
| C20 | C19 | H15 | 111.0° | 110.1° |
| C19 | C20 | H16 | 109.8° | 110.1° |
| C19 | C20 | H17 | 109.8° | 110.0° |
| C11 | C10 | C09 | 117.1° | 119.7° |
| C11 | C10 | H1 | 121.4° | 120.2° |
| C10 | C11 | H2 | 121.1° | 119.7° |
| N16 | C15 | C09 | 122.6° | 119.6° |
| C15 | N16 | C23 | 119.4° | 121.0° |
| C15 | C09 | C10 | 123.1° | 119.8° |
| C15 | C09 | C03 | 118.7° | 119.0° |
| N16 | C23 | O24 | 120.2° | 119.2° |
| N16 | C23 | C02 | 119.6° | 121.6° |
| C10 | C09 | C03 | 118.2° | 121.1° |
| C09 | C10 | H1 | 121.4° | 120.1° |
| C09 | C03 | C02 | 119.1° | 118.5° |
| C09 | C03 | C04 | 116.1° | 120.7° |
| O24 | C23 | C02 | 120.1° | 119.2° |
| C23 | C02 | C03 | 120.5° | 120.3° |
| C23 | C02 | C01 | 115.7° | 119.9° |
| C02 | C03 | C04 | 124.8° | 120.8° |
| C03 | C02 | C01 | 123.8° | 119.8° |
| C03 | C04 | P05 | 106.9° | 109.5° |
| C03 | C04 | H7 | 110.1° | 109.5° |
| C03 | C04 | H8 | 110.1° | 109.5° |
| C02 | C01 | H4 | 109.5° | 109.4° |
| C02 | C01 | H5 | 109.5° | 109.5° |
| C02 | C01 | H6 | 109.4° | 109.5° |
| C04 | P05 | O06 | 111.7° | 109.4° |
| C04 | P05 | O08 | 109.6° | 109.5° |
| C04 | P05 | O07 | 107.6° | 109.5° |
| P05 | C04 | H7 | 110.1° | 109.5° |
| P05 | C04 | H8 | 110.1° | 109.5° |
| O06 | P05 | O08 | 116.2° | 109.5° |
| O06 | P05 | O07 | 103.4° | 109.5° |
| O08 | P05 | O07 | 107.8° | 109.5° |
| P05 | O08 | H10 | 109.5° | 114.0° |
| P05 | O07 | H9 | 109.5° | 113.9° |
| H4 | C01 | H5 | 109.4° | 109.4° |
| H4 | C01 | H6 | 109.5° | 109.5° |
| H5 | C01 | H6 | 109.5° | 109.5° |
| H7 | C04 | H8 | 109.4° | 109.5° |
| H11 | C17 | H12 | 109.5° | 109.5° |
| H14 | C19 | H15 | 109.5° | 110.0° |
| H16 | C20 | H17 | 109.5° | 110.0° |
| H18 | C21 | H19 | 109.5° | 110.4° |
| H20 | C22 | H21 | 109.5° | 110.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR13 | C12 | C14 | C11 | 179.2° | 180.0° |
| BR13 | C12 | C14 | C15 | 178.8° | 180.0° |
| BR13 | C12 | C11 | C10 | 179.1° | 180.0° |
| BR13 | C12 | C11 | H2 | 0.9° | 0.1° |
| BR13 | C12 | C14 | H3 | 1.2° | 0.0° |
| C21 | C22 | C18 | H20 | 118.7° | 118.3° |
| C21 | C22 | C18 | H21 | 118.7° | 118.3° |
| C22 | C21 | C20 | H18 | 119.4° | 118.6° |
| C22 | C21 | C20 | H19 | 119.4° | 118.8° |
| C21 | C22 | C18 | C17 | 74.7° | 156.6° |
| C21 | C22 | C18 | C19 | 44.8° | 37.9° |
| C22 | C21 | C20 | C19 | 10.3° | 23.6° |
| C21 | C22 | C18 | H13 | 163.5° | 80.8° |
| C22 | C21 | C20 | H16 | 109.5° | 95.7° |
| C22 | C21 | C20 | H17 | 130.0° | 142.9° |
| C22 | C21 | H18 | H19 | 121.7° | 122.7° |
| C21 | C22 | H20 | H21 | 123.8° | 123.3° |
| C18 | C22 | C21 | C20 | 33.2° | 38.0° |
| C22 | C18 | C17 | C19 | 110.5° | 114.8° |
| C22 | C18 | C17 | H13 | 121.2° | 122.6° |
| C22 | C18 | C19 | H13 | 118.6° | 118.7° |
| C22 | C18 | C17 | N16 | 179.4° | 70.2° |
| C22 | C18 | C19 | C20 | 38.1° | 23.6° |
| C22 | C18 | C17 | H11 | 60.7° | 49.8° |
| C22 | C18 | C17 | H12 | 59.5° | 169.8° |
| C22 | C18 | C19 | H14 | 157.1° | 95.7° |
| C22 | C18 | C19 | H15 | 81.0° | 142.9° |
| C18 | C22 | C21 | H18 | 152.6° | 156.6° |
| C18 | C22 | C21 | H19 | 86.3° | 80.8° |
| C18 | C22 | H20 | H21 | 123.7° | 123.3° |
| C21 | C20 | C19 | C18 | 18.6° | 0.0° |
| C21 | C20 | C19 | H16 | 119.8° | 119.3° |
| C21 | C20 | C19 | H17 | 119.8° | 119.3° |
| C21 | C20 | C19 | H14 | 137.6° | 119.3° |
| C21 | C20 | C19 | H15 | 100.4° | 119.3° |
| C21 | C20 | H16 | H17 | 120.7° | 121.4° |
| C20 | C21 | H18 | H19 | 121.7° | 122.6° |
| C20 | C21 | C22 | H20 | 151.8° | 156.3° |
| C20 | C21 | C22 | H21 | 85.5° | 80.3° |
| C12 | C14 | C15 | H3 | 180.0° | 180.0° |
| C14 | C12 | C11 | C10 | 0.0° | 0.0° |
| C12 | C14 | C15 | N16 | 179.1° | 180.0° |
| C12 | C14 | C15 | C09 | 0.1° | 0.0° |
| C14 | C12 | C11 | H2 | 180.0° | 180.0° |
| C11 | C12 | C14 | C15 | 0.3° | 0.0° |
| C12 | C11 | C10 | H2 | 180.0° | 179.9° |
| C12 | C11 | C10 | C09 | 0.8° | 0.0° |
| C12 | C11 | C10 | H1 | 179.3° | 179.8° |
| C11 | C12 | C14 | H3 | 179.7° | 180.0° |
| C17 | C18 | C19 | H13 | 128.6° | 122.6° |
| C18 | C17 | N16 | H11 | 119.9° | 120.0° |
| C18 | C17 | N16 | H12 | 119.9° | 120.0° |
| C17 | C18 | C19 | C20 | 74.7° | 142.3° |
| C18 | C17 | N16 | C15 | 80.6° | 90.0° |
| C18 | C17 | N16 | C23 | 97.8° | 90.0° |
| C18 | C17 | H11 | H12 | 120.2° | 119.9° |
| C17 | C18 | C19 | H14 | 44.2° | 23.0° |
| C17 | C18 | C19 | H15 | 166.2° | 98.4° |
| C17 | C18 | C22 | H20 | 44.0° | 85.0° |
| C17 | C18 | C22 | H21 | 166.6° | 38.3° |
| C19 | C18 | C17 | N16 | 70.1° | 175.0° |
| C18 | C19 | C20 | H14 | 119.0° | 119.3° |
| C18 | C19 | C20 | H15 | 119.0° | 119.3° |
| C19 | C18 | C17 | H11 | 49.9° | 65.0° |
| C19 | C18 | C17 | H12 | 170.0° | 55.0° |
| C18 | C19 | H14 | H15 | 122.9° | 121.4° |
| C18 | C19 | C20 | H16 | 138.4° | 119.3° |
| C18 | C19 | C20 | H17 | 101.2° | 119.3° |
| C19 | C18 | C22 | H20 | 163.4° | 156.3° |
| C19 | C18 | C22 | H21 | 73.9° | 80.4° |
| C14 | C15 | N16 | C17 | 2.3° | 0.1° |
| C14 | C15 | N16 | C09 | 179.2° | 179.9° |
| C14 | C15 | N16 | C23 | 179.3° | 179.9° |
| C14 | C15 | C09 | C10 | 0.9° | 0.0° |
| C14 | C15 | C09 | C03 | 179.3° | 179.7° |
| C17 | N16 | C15 | C23 | 178.4° | 180.0° |
| C17 | N16 | C15 | C09 | 178.5° | 180.0° |
| C17 | N16 | C23 | O24 | 0.8° | 0.0° |
| C17 | N16 | C23 | C02 | 177.5° | 179.9° |
| N16 | C17 | H11 | H12 | 120.2° | 120.0° |
| N16 | C17 | C18 | H13 | 58.2° | 52.4° |
| C20 | C19 | C18 | H13 | 156.7° | 95.2° |
| C20 | C19 | H14 | H15 | 122.9° | 121.4° |
| C19 | C20 | H16 | H17 | 120.7° | 121.4° |
| C19 | C20 | C21 | H18 | 129.7° | 142.3° |
| C19 | C20 | C21 | H19 | 109.2° | 95.2° |
| C11 | C10 | C09 | C15 | 1.2° | 0.0° |
| C11 | C10 | C09 | H1 | 180.0° | 179.8° |
| C11 | C10 | C09 | C03 | 179.6° | 179.7° |
| N16 | C15 | C09 | C10 | 178.3° | 179.9° |
| N16 | C15 | C09 | C03 | 0.1° | 0.2° |
| C15 | N16 | C23 | O24 | 179.2° | 180.0° |
| C15 | N16 | C23 | C02 | 0.9° | 0.2° |
| N16 | C15 | C14 | H3 | 0.9° | 0.1° |
| C15 | N16 | C17 | H11 | 159.5° | 150.0° |
| C15 | N16 | C17 | H12 | 39.3° | 30.0° |
| C09 | C15 | N16 | C23 | 0.1° | 0.0° |
| C15 | C09 | C10 | C03 | 178.4° | 179.7° |
| C15 | C09 | C03 | C02 | 0.8° | 0.3° |
| C15 | C09 | C03 | C04 | 179.7° | 179.7° |
| C15 | C09 | C10 | H1 | 178.8° | 179.7° |
| C09 | C15 | C14 | H3 | 179.9° | 180.0° |
| N16 | C23 | O24 | C02 | 178.3° | 179.8° |
| N16 | C23 | C02 | C03 | 1.8° | 0.1° |
| N16 | C23 | C02 | C01 | 179.3° | 179.8° |
| C23 | N16 | C17 | H11 | 22.1° | 30.0° |
| C23 | N16 | C17 | H12 | 142.3° | 150.0° |
| C10 | C09 | C03 | C02 | 179.2° | 180.0° |
| C10 | C09 | C03 | C04 | 1.3° | 0.0° |
| C09 | C10 | C11 | H2 | 179.3° | 179.9° |
| C09 | C03 | C02 | C23 | 1.7° | 0.1° |
| C09 | C03 | C02 | C04 | 179.5° | 180.0° |
| C09 | C03 | C02 | C01 | 179.4° | 180.0° |
| C09 | C03 | C04 | P05 | 86.0° | 84.5° |
| C03 | C09 | C10 | H1 | 0.4° | 0.0° |
| C09 | C03 | C04 | H7 | 154.4° | 35.5° |
| C09 | C03 | C04 | H8 | 33.6° | 155.5° |
| O24 | C23 | C02 | C03 | 179.9° | 179.9° |
| O24 | C23 | C02 | C01 | 0.9° | 0.1° |
| C23 | C02 | C03 | C01 | 178.9° | 179.9° |
| C23 | C02 | C03 | C04 | 178.8° | 179.9° |
| C23 | C02 | C01 | H4 | 180.0° | 95.2° |
| C23 | C02 | C01 | H5 | 60.0° | 24.7° |
| C23 | C02 | C01 | H6 | 60.0° | 144.8° |
| C02 | C03 | C04 | P05 | 93.5° | 95.5° |
| C03 | C02 | C01 | H4 | 1.1° | 84.9° |
| C03 | C02 | C01 | H5 | 121.0° | 155.1° |
| C03 | C02 | C01 | H6 | 118.9° | 35.0° |
| C02 | C03 | C04 | H7 | 26.1° | 144.5° |
| C02 | C03 | C04 | H8 | 146.9° | 24.5° |
| C04 | C03 | C02 | C01 | 0.0° | 0.0° |
| C03 | C04 | P05 | H7 | 119.6° | 120.0° |
| C03 | C04 | P05 | H8 | 119.6° | 120.0° |
| C03 | C04 | P05 | O06 | 101.4° | 54.9° |
| C03 | C04 | P05 | O08 | 28.9° | 65.1° |
| C03 | C04 | P05 | O07 | 145.8° | 174.9° |
| C03 | C04 | H7 | H8 | 121.2° | 120.0° |
| C02 | C01 | H4 | H5 | 120.0° | 119.9° |
| C02 | C01 | H4 | H6 | 120.0° | 120.0° |
| C02 | C01 | H5 | H6 | 120.0° | 120.1° |
| C04 | P05 | O06 | O08 | 126.8° | 120.0° |
| C04 | P05 | O06 | O07 | 115.4° | 120.0° |
| C04 | P05 | O08 | O07 | 116.8° | 120.0° |
| P05 | C04 | H7 | H8 | 121.2° | 120.0° |
| C04 | P05 | O07 | H9 | 118.3° | 180.0° |
| C04 | P05 | O08 | H10 | 127.8° | 60.0° |
| O06 | P05 | O08 | O07 | 115.4° | 120.0° |
| O06 | P05 | C04 | H7 | 139.0° | 65.2° |
| O06 | P05 | C04 | H8 | 18.2° | 174.9° |
| O06 | P05 | O07 | H9 | 0.0° | 60.1° |
| O06 | P05 | O08 | H10 | 0.0° | 180.0° |
| O08 | P05 | C04 | H7 | 90.7° | 174.9° |
| O08 | P05 | C04 | H8 | 148.5° | 54.9° |
| O08 | P05 | O07 | H9 | 123.6° | 60.0° |
| O07 | P05 | C04 | H7 | 26.2° | 54.8° |
| O07 | P05 | C04 | H8 | 94.6° | 65.1° |
| O07 | P05 | O08 | H10 | 115.4° | 60.0° |
| H1 | C10 | C11 | H2 | 0.7° | 0.3° |
| H4 | C01 | H5 | H6 | 120.0° | 120.0° |
| H11 | C17 | C18 | H13 | 178.1° | 172.4° |
| H12 | C17 | C18 | H13 | 61.7° | 67.6° |
| H13 | C18 | C19 | H14 | 84.3° | 145.6° |
| H13 | C18 | C19 | H15 | 37.7° | 24.2° |
| H13 | C18 | C22 | H20 | 77.8° | 37.6° |
| H13 | C18 | C22 | H21 | 44.8° | 160.9° |
| H14 | C19 | C20 | H16 | 102.6° | 0.0° |
| H14 | C19 | C20 | H17 | 17.8° | 121.4° |
| H15 | C19 | C20 | H16 | 19.4° | 121.4° |
| H15 | C19 | C20 | H17 | 139.8° | 0.0° |
| H16 | C20 | C21 | H18 | 9.9° | 22.9° |
| H16 | C20 | C21 | H19 | 131.1° | 145.5° |
| H17 | C20 | C21 | H18 | 110.6° | 98.5° |
| H17 | C20 | C21 | H19 | 10.6° | 24.1° |
| H18 | C21 | C22 | H20 | 88.8° | 85.1° |
| H18 | C21 | C22 | H21 | 33.9° | 38.3° |
| H19 | C21 | C22 | H20 | 32.4° | 37.5° |
| H19 | C21 | C22 | H21 | 155.0° | 160.9° |
