A1A25
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O01 | C02 | doub | 1.22Å | 1.17Å | |
| C02 | C03 | sing | 1.41Å | 1.50Å | |
| C02 | N21 | sing | 1.35Å | 1.43Å | |
| C03 | C04 | doub | 1.36Å | 1.45Å | |
| O08 | P06 | doub | 1.48Å | 1.54Å | |
| C22 | N21 | sing | 1.46Å | 1.46Å | |
| N21 | C20 | sing | 1.38Å | 1.52Å | |
| C04 | C05 | sing | 1.51Å | 1.52Å | |
| C04 | C10 | sing | 1.42Å | 1.52Å | |
| C05 | P06 | sing | 1.82Å | 1.82Å | |
| P06 | O07 | sing | 1.61Å | 1.55Å | |
| P06 | O09 | sing | 1.61Å | 1.54Å | |
| C20 | C10 | doub | 1.41Å | 1.42Å | Aromatic |
| C20 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.40Å | 1.42Å | Aromatic |
| C19 | C13 | doub | 1.39Å | 1.37Å | Aromatic |
| C11 | C12 | doub | 1.36Å | 1.41Å | Aromatic |
| C13 | C12 | sing | 1.40Å | 1.47Å | Aromatic |
| C13 | N14 | sing | 1.39Å | 1.46Å | |
| C18 | N14 | sing | 1.49Å | 1.35Å | |
| C18 | C17 | sing | 1.55Å | 1.64Å | |
| N14 | C15 | sing | 1.48Å | 1.53Å | |
| C17 | C16 | sing | 1.55Å | 1.32Å | |
| C15 | C16 | sing | 1.54Å | 1.57Å | |
| C03 | H1 | sing | 1.08Å | 1.08Å | |
| C05 | H2 | sing | 1.09Å | 1.10Å | |
| C05 | H3 | sing | 1.09Å | 1.10Å | |
| O07 | H4 | sing | 0.97Å | 0.95Å | |
| O09 | H5 | sing | 0.97Å | 0.95Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C19 | H16 | sing | 1.08Å | 1.08Å | |
| C22 | H17 | sing | 1.09Å | 1.10Å | |
| C22 | H18 | sing | 1.09Å | 1.10Å | |
| C22 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | C03 | 120.1° | 119.5° |
| O01 | C02 | N21 | 119.1° | 119.5° |
| C03 | C02 | N21 | 120.8° | 121.0° |
| C02 | C03 | C04 | 118.2° | 120.3° |
| C02 | C03 | H1 | 120.9° | 119.8° |
| C02 | N21 | C22 | 120.7° | 119.8° |
| C02 | N21 | C20 | 120.0° | 120.4° |
| C03 | C04 | C05 | 118.3° | 120.4° |
| C03 | C04 | C10 | 121.6° | 119.2° |
| C04 | C03 | H1 | 120.9° | 119.9° |
| O08 | P06 | C05 | 108.0° | 109.5° |
| O08 | P06 | O07 | 108.3° | 109.5° |
| O08 | P06 | O09 | 109.6° | 109.5° |
| C22 | N21 | C20 | 119.3° | 119.8° |
| N21 | C22 | H17 | 109.5° | 109.5° |
| N21 | C22 | H18 | 109.4° | 109.5° |
| N21 | C22 | H19 | 109.5° | 109.5° |
| N21 | C20 | C10 | 121.0° | 119.7° |
| N21 | C20 | C19 | 119.1° | 120.8° |
| C05 | C04 | C10 | 120.0° | 120.4° |
| C04 | C05 | P06 | 115.0° | 109.4° |
| C04 | C05 | H2 | 108.1° | 109.5° |
| C04 | C05 | H3 | 108.1° | 109.5° |
| C04 | C10 | C20 | 118.2° | 119.3° |
| C04 | C10 | C11 | 120.1° | 120.9° |
| C05 | P06 | O07 | 106.7° | 109.5° |
| C05 | P06 | O09 | 110.2° | 109.4° |
| P06 | C05 | H2 | 108.1° | 109.4° |
| P06 | C05 | H3 | 108.1° | 109.5° |
| O07 | P06 | O09 | 113.9° | 109.5° |
| P06 | O07 | H4 | 109.5° | 114.0° |
| P06 | O09 | H5 | 109.5° | 114.0° |
| C10 | C20 | C19 | 119.8° | 119.6° |
| C20 | C10 | C11 | 121.7° | 119.8° |
| C20 | C19 | C13 | 118.8° | 119.7° |
| C20 | C19 | H16 | 120.6° | 120.1° |
| C10 | C11 | C12 | 119.3° | 119.9° |
| C10 | C11 | H6 | 120.3° | 120.0° |
| C19 | C13 | C12 | 123.9° | 120.5° |
| C19 | C13 | N14 | 114.6° | 119.7° |
| C13 | C19 | H16 | 120.6° | 120.1° |
| C11 | C12 | C13 | 116.3° | 120.5° |
| C12 | C11 | H6 | 120.4° | 120.1° |
| C11 | C12 | H7 | 121.8° | 119.7° |
| C12 | C13 | N14 | 121.3° | 119.8° |
| C13 | C12 | H7 | 121.9° | 119.8° |
| C13 | N14 | C18 | 117.9° | 111.0° |
| C13 | N14 | C15 | 119.8° | 111.0° |
| N14 | C18 | C17 | 101.6° | 103.2° |
| C18 | N14 | C15 | 112.6° | 105.8° |
| N14 | C18 | H14 | 111.4° | 110.6° |
| N14 | C18 | H15 | 111.4° | 110.7° |
| C18 | C17 | C16 | 109.6° | 102.9° |
| C18 | C17 | H12 | 109.4° | 110.8° |
| C18 | C17 | H13 | 109.4° | 110.9° |
| C17 | C18 | H14 | 111.4° | 110.7° |
| C17 | C18 | H15 | 111.4° | 110.7° |
| N14 | C15 | C16 | 99.5° | 107.1° |
| N14 | C15 | H8 | 111.9° | 109.9° |
| N14 | C15 | H9 | 111.9° | 109.9° |
| C17 | C16 | C15 | 108.9° | 105.1° |
| C17 | C16 | H10 | 109.6° | 110.4° |
| C17 | C16 | H11 | 109.6° | 110.4° |
| C16 | C17 | H12 | 109.4° | 110.7° |
| C16 | C17 | H13 | 109.4° | 110.7° |
| C16 | C15 | H8 | 111.9° | 109.9° |
| C16 | C15 | H9 | 111.9° | 109.9° |
| C15 | C16 | H10 | 109.6° | 110.3° |
| C15 | C16 | H11 | 109.6° | 110.3° |
| H2 | C05 | H3 | 109.5° | 109.5° |
| H8 | C15 | H9 | 109.4° | 110.0° |
| H10 | C16 | H11 | 109.5° | 110.2° |
| H12 | C17 | H13 | 109.5° | 110.6° |
| H14 | C18 | H15 | 109.5° | 110.7° |
| H17 | C22 | H18 | 109.5° | 109.4° |
| H17 | C22 | H19 | 109.5° | 109.4° |
| H18 | C22 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C03 | N21 | 176.8° | 179.9° |
| O01 | C02 | C03 | C04 | 179.7° | 179.9° |
| O01 | C02 | N21 | C22 | 1.8° | 0.2° |
| O01 | C02 | N21 | C20 | 179.6° | 179.4° |
| O01 | C02 | C03 | H1 | 0.3° | 0.3° |
| C02 | C03 | C04 | H1 | 180.0° | 179.8° |
| C03 | C02 | N21 | C22 | 178.5° | 180.0° |
| C03 | C02 | N21 | C20 | 3.6° | 0.4° |
| C02 | C03 | C04 | C05 | 176.0° | 179.7° |
| C02 | C03 | C04 | C10 | 1.3° | 0.2° |
| N21 | C02 | C03 | C04 | 3.5° | 0.0° |
| C02 | N21 | C22 | C20 | 177.9° | 179.6° |
| C02 | N21 | C20 | C10 | 1.4° | 0.7° |
| C02 | N21 | C20 | C19 | 176.3° | 179.8° |
| N21 | C02 | C03 | H1 | 176.5° | 179.8° |
| C02 | N21 | C22 | H17 | 180.0° | 0.0° |
| C02 | N21 | C22 | H18 | 60.0° | 120.0° |
| C02 | N21 | C22 | H19 | 60.0° | 120.0° |
| C03 | C04 | C05 | C10 | 177.3° | 180.0° |
| C03 | C04 | C05 | P06 | 91.8° | 0.0° |
| C03 | C04 | C10 | C20 | 0.9° | 0.0° |
| C03 | C04 | C10 | C11 | 179.7° | 180.0° |
| C03 | C04 | C05 | H2 | 147.4° | 119.9° |
| C03 | C04 | C05 | H3 | 29.0° | 120.0° |
| O08 | P06 | C05 | C04 | 61.8° | 55.0° |
| O08 | P06 | C05 | O07 | 116.2° | 120.0° |
| O08 | P06 | C05 | O09 | 119.7° | 120.0° |
| O08 | P06 | O07 | O09 | 122.2° | 120.0° |
| O08 | P06 | C05 | H2 | 177.4° | 65.0° |
| O08 | P06 | C05 | H3 | 59.0° | 175.0° |
| O08 | P06 | O07 | H4 | 0.0° | 180.0° |
| O08 | P06 | O09 | H5 | 0.0° | 60.0° |
| C22 | N21 | C20 | C10 | 179.3° | 179.7° |
| C22 | N21 | C20 | C19 | 1.6° | 0.2° |
| N21 | C22 | H17 | H18 | 120.0° | 120.0° |
| N21 | C22 | H17 | H19 | 120.0° | 120.0° |
| N21 | C22 | H18 | H19 | 120.0° | 120.0° |
| N21 | C20 | C10 | C04 | 0.8° | 0.5° |
| N21 | C20 | C10 | C19 | 177.6° | 179.5° |
| N21 | C20 | C10 | C11 | 179.7° | 179.5° |
| N21 | C20 | C19 | C13 | 180.0° | 179.5° |
| N21 | C20 | C19 | H16 | 0.0° | 0.6° |
| C20 | N21 | C22 | H17 | 2.1° | 179.6° |
| C20 | N21 | C22 | H18 | 122.2° | 59.6° |
| C20 | N21 | C22 | H19 | 117.9° | 60.4° |
| C04 | C05 | P06 | H2 | 120.8° | 120.0° |
| C04 | C05 | P06 | H3 | 120.8° | 120.0° |
| C04 | C05 | P06 | O07 | 178.0° | 65.0° |
| C04 | C05 | P06 | O09 | 57.9° | 175.0° |
| C05 | C04 | C10 | C20 | 178.1° | 180.0° |
| C05 | C04 | C10 | C11 | 3.0° | 0.0° |
| C05 | C04 | C03 | H1 | 4.0° | 0.0° |
| C04 | C05 | H2 | H3 | 117.5° | 120.1° |
| C10 | C04 | C05 | P06 | 90.9° | 180.0° |
| C04 | C10 | C20 | C11 | 178.8° | 180.0° |
| C04 | C10 | C20 | C19 | 178.5° | 180.0° |
| C04 | C10 | C11 | C12 | 178.9° | 180.0° |
| C10 | C04 | C03 | H1 | 178.7° | 180.0° |
| C10 | C04 | C05 | H2 | 29.9° | 60.0° |
| C10 | C04 | C05 | H3 | 148.3° | 60.0° |
| C04 | C10 | C11 | H6 | 1.1° | 0.0° |
| C05 | P06 | O07 | O09 | 121.9° | 119.9° |
| P06 | C05 | H2 | H3 | 117.5° | 120.0° |
| C05 | P06 | O07 | H4 | 116.0° | 60.0° |
| C05 | P06 | O09 | H5 | 118.7° | 180.0° |
| O07 | P06 | C05 | H2 | 61.2° | 175.0° |
| O07 | P06 | C05 | H3 | 57.2° | 55.0° |
| O07 | P06 | O09 | H5 | 121.5° | 60.0° |
| O09 | P06 | C05 | H2 | 62.9° | 55.0° |
| O09 | P06 | C05 | H3 | 178.7° | 65.0° |
| O09 | P06 | O07 | H4 | 122.2° | 60.0° |
| C10 | C20 | C19 | C13 | 2.3° | 0.0° |
| C20 | C10 | C11 | C12 | 0.1° | 0.0° |
| C20 | C10 | C11 | H6 | 179.9° | 180.0° |
| C10 | C20 | C19 | H16 | 177.7° | 179.9° |
| C19 | C20 | C10 | C11 | 2.7° | 0.0° |
| C20 | C19 | C13 | H16 | 180.0° | 179.9° |
| C20 | C19 | C13 | C12 | 0.6° | 0.0° |
| C20 | C19 | C13 | N14 | 176.3° | 180.0° |
| C10 | C11 | C12 | H6 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 2.5° | 0.0° |
| C10 | C11 | C12 | H7 | 177.4° | 180.0° |
| C19 | C13 | C12 | C11 | 3.0° | 0.1° |
| C19 | C13 | C12 | N14 | 175.5° | 179.9° |
| C19 | C13 | N14 | C18 | 24.9° | 152.9° |
| C19 | C13 | N14 | C15 | 168.5° | 35.5° |
| C19 | C13 | C12 | H7 | 177.0° | 180.0° |
| C11 | C12 | C13 | H7 | 180.0° | 180.0° |
| C11 | C12 | C13 | N14 | 178.5° | 180.0° |
| C12 | C13 | N14 | C18 | 159.2° | 27.1° |
| C12 | C13 | N14 | C15 | 15.6° | 144.4° |
| C13 | C12 | C11 | H6 | 177.5° | 180.0° |
| C12 | C13 | C19 | H16 | 179.4° | 179.9° |
| C13 | N14 | C18 | C15 | 146.1° | 120.5° |
| C13 | N14 | C18 | C17 | 170.4° | 159.7° |
| C13 | N14 | C15 | C16 | 174.3° | 145.8° |
| N14 | C13 | C12 | H7 | 1.5° | 0.0° |
| C13 | N14 | C15 | H8 | 55.9° | 26.4° |
| C13 | N14 | C15 | H9 | 67.3° | 94.8° |
| C13 | N14 | C18 | H14 | 70.9° | 81.8° |
| C13 | N14 | C18 | H15 | 51.7° | 41.3° |
| N14 | C13 | C19 | H16 | 3.7° | 0.1° |
| N14 | C18 | C17 | H14 | 118.7° | 118.4° |
| N14 | C18 | C17 | H15 | 118.7° | 118.5° |
| N14 | C18 | C17 | C16 | 9.8° | 37.4° |
| C18 | N14 | C15 | C16 | 29.0° | 25.3° |
| C18 | N14 | C15 | H8 | 89.4° | 94.1° |
| C18 | N14 | C15 | H9 | 147.4° | 144.7° |
| N14 | C18 | C17 | H12 | 110.2° | 155.8° |
| N14 | C18 | C17 | H13 | 129.8° | 81.0° |
| N14 | C18 | H14 | H15 | 123.7° | 123.1° |
| C17 | C18 | N14 | C15 | 24.4° | 39.2° |
| C18 | C17 | C16 | H12 | 120.0° | 118.4° |
| C18 | C17 | C16 | H13 | 120.0° | 118.6° |
| C18 | C17 | C16 | C15 | 8.0° | 22.0° |
| C18 | C17 | C16 | H10 | 111.9° | 97.0° |
| C18 | C17 | C16 | H11 | 127.9° | 140.9° |
| C18 | C17 | H12 | H13 | 119.9° | 123.4° |
| C17 | C18 | H14 | H15 | 123.7° | 123.1° |
| N14 | C15 | C16 | C17 | 20.7° | 1.2° |
| N14 | C15 | C16 | H8 | 118.4° | 119.4° |
| N14 | C15 | C16 | H9 | 118.4° | 119.4° |
| N14 | C15 | H8 | H9 | 124.6° | 121.2° |
| N14 | C15 | C16 | H10 | 99.2° | 120.2° |
| N14 | C15 | C16 | H11 | 140.6° | 117.8° |
| C15 | N14 | C18 | H14 | 143.1° | 157.7° |
| C15 | N14 | C18 | H15 | 94.4° | 79.3° |
| C17 | C16 | C15 | H10 | 119.9° | 119.0° |
| C17 | C16 | C15 | H11 | 119.9° | 119.0° |
| C17 | C16 | C15 | H8 | 97.7° | 118.2° |
| C17 | C16 | C15 | H9 | 139.1° | 120.6° |
| C17 | C16 | H10 | H11 | 120.3° | 122.2° |
| C16 | C17 | H12 | H13 | 119.9° | 123.1° |
| C16 | C17 | C18 | H14 | 128.5° | 155.9° |
| C16 | C17 | C18 | H15 | 108.9° | 81.0° |
| C16 | C15 | H8 | H9 | 124.7° | 121.2° |
| C15 | C16 | H10 | H11 | 120.2° | 122.0° |
| C15 | C16 | C17 | H12 | 128.0° | 140.4° |
| C15 | C16 | C17 | H13 | 112.0° | 96.6° |
| H6 | C11 | C12 | H7 | 2.6° | 0.0° |
| H8 | C15 | C16 | H10 | 142.4° | 0.8° |
| H8 | C15 | C16 | H11 | 22.3° | 122.8° |
| H9 | C15 | C16 | H10 | 19.2° | 120.4° |
| H9 | C15 | C16 | H11 | 101.0° | 1.6° |
| H10 | C16 | C17 | H12 | 8.1° | 21.4° |
| H10 | C16 | C17 | H13 | 128.1° | 144.4° |
| H11 | C16 | C17 | H12 | 112.1° | 100.7° |
| H11 | C16 | C17 | H13 | 7.9° | 22.3° |
| H12 | C17 | C18 | H14 | 8.5° | 85.8° |
| H12 | C17 | C18 | H15 | 131.0° | 37.3° |
| H13 | C17 | C18 | H14 | 111.5° | 37.4° |
| H13 | C17 | C18 | H15 | 11.1° | 160.5° |
| H17 | C22 | H18 | H19 | 120.0° | 119.9° |
