A1A46
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O20 | C19 | doub | 1.21Å | 1.27Å | |
| O21 | C19 | sing | 1.34Å | 1.28Å | |
| C19 | C10 | sing | 1.51Å | 1.55Å | |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.53Å | 1.54Å | |
| C10 | N09 | sing | 1.47Å | 1.48Å | |
| O16 | C15 | sing | 1.36Å | 1.41Å | |
| C11 | C12 | sing | 1.51Å | 1.53Å | |
| C15 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| O05 | C04 | sing | 1.43Å | 1.41Å | |
| N09 | C06 | sing | 1.47Å | 1.48Å | |
| C18 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C04 | C06 | sing | 1.53Å | 1.56Å | |
| C04 | C02 | sing | 1.51Å | 1.54Å | |
| C06 | C07 | sing | 1.53Å | 1.54Å | |
| C01 | C02 | sing | 1.51Å | 1.55Å | |
| C02 | O03 | doub | 1.21Å | 1.18Å | |
| C07 | O08 | sing | 1.43Å | 1.41Å | |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C04 | H5 | sing | 1.09Å | 1.10Å | |
| C06 | H6 | sing | 1.09Å | 1.10Å | |
| C07 | H7 | sing | 1.09Å | 1.10Å | |
| C07 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| C18 | H10 | sing | 1.08Å | 1.08Å | |
| O08 | H11 | sing | 0.97Å | 0.95Å | |
| O21 | H12 | sing | 0.97Å | 0.95Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H16 | sing | 1.08Å | 1.08Å | |
| N09 | H17 | sing | 1.01Å | 1.00Å | |
| O05 | H19 | sing | 0.97Å | 0.95Å | |
| O16 | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O20 | C19 | O21 | 118.8° | 120.0° |
| O20 | C19 | C10 | 118.6° | 120.0° |
| O21 | C19 | C10 | 122.6° | 120.0° |
| C19 | O21 | H12 | 109.5° | 117.0° |
| C19 | C10 | C11 | 111.9° | 109.5° |
| C19 | C10 | N09 | 116.3° | 109.5° |
| C19 | C10 | H13 | 103.8° | 109.5° |
| C13 | C14 | C15 | 120.9° | 120.0° |
| C14 | C13 | C12 | 120.1° | 120.0° |
| C14 | C13 | H1 | 120.0° | 120.0° |
| C13 | C14 | H9 | 119.6° | 120.1° |
| C14 | C15 | O16 | 118.6° | 120.1° |
| C14 | C15 | C17 | 119.1° | 119.9° |
| C15 | C14 | H9 | 119.5° | 120.0° |
| C13 | C12 | C11 | 119.2° | 119.9° |
| C13 | C12 | C18 | 119.3° | 120.1° |
| C12 | C13 | H1 | 119.9° | 120.0° |
| C11 | C10 | N09 | 114.6° | 109.4° |
| C10 | C11 | C12 | 111.1° | 109.5° |
| C11 | C10 | H13 | 103.9° | 109.5° |
| C10 | C11 | H14 | 109.0° | 109.5° |
| C10 | C11 | H15 | 109.1° | 109.5° |
| C10 | N09 | C06 | 114.1° | 111.0° |
| N09 | C10 | H13 | 104.5° | 109.5° |
| C10 | N09 | H17 | 108.3° | 111.0° |
| O16 | C15 | C17 | 122.3° | 120.0° |
| C15 | O16 | H20 | 109.5° | 114.0° |
| C11 | C12 | C18 | 121.4° | 119.9° |
| C12 | C11 | H14 | 109.1° | 109.4° |
| C12 | C11 | H15 | 109.0° | 109.5° |
| C15 | C17 | C18 | 119.9° | 119.9° |
| C15 | C17 | H16 | 120.1° | 120.1° |
| C12 | C18 | C17 | 120.7° | 120.0° |
| C12 | C18 | H10 | 119.7° | 120.0° |
| O05 | C04 | C06 | 114.3° | 109.5° |
| O05 | C04 | C02 | 112.6° | 109.5° |
| O05 | C04 | H5 | 105.2° | 109.5° |
| C04 | O05 | H19 | 109.5° | 114.0° |
| N09 | C06 | C04 | 115.4° | 109.5° |
| N09 | C06 | C07 | 112.8° | 109.5° |
| N09 | C06 | H6 | 104.7° | 109.5° |
| C06 | N09 | H17 | 108.3° | 111.0° |
| C17 | C18 | H10 | 119.6° | 120.0° |
| C18 | C17 | H16 | 120.1° | 120.0° |
| C06 | C04 | C02 | 115.5° | 109.5° |
| C04 | C06 | C07 | 114.3° | 109.5° |
| C06 | C04 | H5 | 103.7° | 109.5° |
| C04 | C06 | H6 | 103.9° | 109.5° |
| C04 | C02 | C01 | 123.6° | 120.0° |
| C04 | C02 | O03 | 117.0° | 119.9° |
| C02 | C04 | H5 | 103.9° | 109.5° |
| C06 | C07 | O08 | 109.9° | 109.5° |
| C07 | C06 | H6 | 104.1° | 109.5° |
| C06 | C07 | H7 | 109.4° | 109.4° |
| C06 | C07 | H8 | 109.4° | 109.4° |
| C01 | C02 | O03 | 119.4° | 120.0° |
| C02 | C01 | H2 | 109.5° | 109.4° |
| C02 | C01 | H3 | 109.4° | 109.5° |
| C02 | C01 | H4 | 109.5° | 109.5° |
| O08 | C07 | H7 | 109.3° | 109.5° |
| O08 | C07 | H8 | 109.4° | 109.5° |
| C07 | O08 | H11 | 109.5° | 114.0° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H4 | 109.5° | 109.5° |
| H3 | C01 | H4 | 109.5° | 109.5° |
| H7 | C07 | H8 | 109.5° | 109.5° |
| H14 | C11 | H15 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O20 | C19 | O21 | C10 | 179.0° | 180.0° |
| O20 | C19 | C10 | C11 | 25.4° | 92.1° |
| O20 | C19 | C10 | N09 | 159.8° | 27.8° |
| O20 | C19 | O21 | H12 | 0.0° | 0.1° |
| O20 | C19 | C10 | H13 | 86.1° | 147.8° |
| O21 | C19 | C10 | C11 | 155.6° | 87.8° |
| O21 | C19 | C10 | N09 | 21.2° | 152.2° |
| O21 | C19 | C10 | H13 | 92.9° | 32.2° |
| C19 | C10 | C11 | N09 | 135.2° | 120.0° |
| C19 | C10 | C11 | H13 | 111.4° | 120.1° |
| C19 | C10 | N09 | H13 | 113.8° | 120.0° |
| C19 | C10 | C11 | C12 | 119.9° | 175.0° |
| C19 | C10 | N09 | C06 | 94.1° | 87.9° |
| C10 | C19 | O21 | H12 | 179.0° | 180.0° |
| C19 | C10 | C11 | H14 | 119.8° | 55.0° |
| C19 | C10 | C11 | H15 | 0.3° | 65.0° |
| C19 | C10 | N09 | H17 | 145.2° | 36.1° |
| C13 | C14 | C15 | H9 | 180.0° | 180.0° |
| C14 | C13 | C12 | H1 | 180.0° | 179.7° |
| C13 | C14 | C15 | O16 | 179.2° | 180.0° |
| C14 | C13 | C12 | C11 | 179.0° | 179.7° |
| C13 | C14 | C15 | C17 | 0.7° | 0.0° |
| C14 | C13 | C12 | C18 | 0.1° | 0.3° |
| C15 | C14 | C13 | C12 | 0.6° | 0.0° |
| C14 | C15 | O16 | C17 | 179.9° | 180.0° |
| C14 | C15 | C17 | C18 | 0.2° | 0.3° |
| C15 | C14 | C13 | H1 | 179.4° | 179.7° |
| C14 | C15 | C17 | H16 | 179.8° | 180.0° |
| C14 | C15 | O16 | H20 | 180.0° | 90.0° |
| C13 | C12 | C11 | C10 | 116.3° | 90.0° |
| C13 | C12 | C11 | C18 | 179.0° | 180.0° |
| C13 | C12 | C18 | C17 | 0.4° | 0.6° |
| C12 | C13 | C14 | H9 | 179.4° | 180.0° |
| C13 | C12 | C18 | H10 | 179.6° | 180.0° |
| C13 | C12 | C11 | H14 | 123.4° | 150.0° |
| C13 | C12 | C11 | H15 | 3.9° | 30.1° |
| C11 | C10 | N09 | H13 | 113.1° | 120.0° |
| C10 | C11 | C12 | H14 | 120.2° | 120.0° |
| C10 | C11 | C12 | H15 | 120.3° | 120.1° |
| C10 | C11 | C12 | C18 | 62.7° | 90.0° |
| C11 | C10 | N09 | C06 | 39.0° | 152.1° |
| C10 | C11 | H14 | H15 | 119.3° | 120.0° |
| C11 | C10 | N09 | H17 | 81.7° | 84.0° |
| N09 | C10 | C11 | C12 | 104.9° | 65.0° |
| C10 | N09 | C06 | H17 | 120.7° | 124.0° |
| C10 | N09 | C06 | C04 | 54.6° | 151.5° |
| C10 | N09 | C06 | C07 | 171.6° | 88.5° |
| C10 | N09 | C06 | H6 | 59.0° | 31.5° |
| N09 | C10 | C11 | H14 | 15.4° | 175.0° |
| N09 | C10 | C11 | H15 | 134.9° | 55.0° |
| O16 | C15 | C17 | C18 | 179.7° | 179.7° |
| O16 | C15 | C14 | H9 | 0.8° | 0.0° |
| O16 | C15 | C17 | H16 | 0.4° | 0.0° |
| C11 | C12 | C18 | C17 | 179.4° | 179.4° |
| C11 | C12 | C13 | H1 | 1.0° | 0.0° |
| C11 | C12 | C18 | H10 | 0.6° | 0.0° |
| C12 | C11 | C10 | H13 | 8.5° | 54.9° |
| C12 | C11 | H14 | H15 | 119.3° | 120.0° |
| C15 | C17 | C18 | C12 | 0.3° | 0.6° |
| C15 | C17 | C18 | H16 | 180.0° | 179.7° |
| C17 | C15 | C14 | H9 | 179.3° | 180.0° |
| C15 | C17 | C18 | H10 | 179.7° | 180.0° |
| C17 | C15 | O16 | H20 | 0.2° | 90.0° |
| C12 | C18 | C17 | H10 | 180.0° | 179.4° |
| C18 | C12 | C13 | H1 | 179.9° | 180.0° |
| C18 | C12 | C11 | H14 | 57.5° | 30.0° |
| C18 | C12 | C11 | H15 | 177.0° | 150.0° |
| C12 | C18 | C17 | H16 | 179.7° | 179.7° |
| O05 | C04 | C06 | N09 | 42.5° | 65.7° |
| O05 | C04 | C06 | C02 | 133.1° | 120.0° |
| O05 | C04 | C06 | H5 | 114.0° | 120.0° |
| O05 | C04 | C02 | H5 | 113.3° | 120.0° |
| O05 | C04 | C06 | C07 | 90.6° | 54.3° |
| O05 | C04 | C02 | C01 | 5.2° | 165.0° |
| O05 | C04 | C02 | O03 | 175.7° | 15.0° |
| O05 | C04 | C06 | H6 | 156.6° | 174.3° |
| N09 | C06 | C04 | C07 | 133.1° | 120.0° |
| N09 | C06 | C04 | H6 | 114.1° | 120.0° |
| N09 | C06 | C04 | C02 | 175.6° | 174.3° |
| N09 | C06 | C07 | H6 | 113.0° | 120.0° |
| N09 | C06 | C07 | O08 | 68.8° | 178.4° |
| N09 | C06 | C04 | H5 | 71.5° | 54.3° |
| N09 | C06 | C07 | H7 | 51.3° | 61.6° |
| N09 | C06 | C07 | H8 | 171.2° | 58.4° |
| C06 | N09 | C10 | H13 | 152.1° | 32.1° |
| C06 | C04 | C02 | H5 | 112.9° | 120.0° |
| C04 | C06 | C07 | H6 | 112.7° | 120.0° |
| C06 | C04 | C02 | C01 | 139.1° | 75.0° |
| C06 | C04 | C02 | O03 | 41.8° | 105.0° |
| C04 | C06 | C07 | O08 | 156.9° | 58.4° |
| C04 | C06 | C07 | H7 | 83.0° | 178.4° |
| C04 | C06 | C07 | H8 | 36.9° | 61.6° |
| C04 | C06 | N09 | H17 | 175.2° | 84.5° |
| C06 | C04 | O05 | H19 | 180.0° | 61.9° |
| C02 | C04 | C06 | C07 | 42.5° | 65.7° |
| C04 | C02 | C01 | O03 | 179.1° | 180.0° |
| C04 | C02 | C01 | H2 | 179.1° | 90.0° |
| C04 | C02 | C01 | H3 | 60.9° | 30.0° |
| C04 | C02 | C01 | H4 | 59.1° | 150.0° |
| C02 | C04 | C06 | H6 | 70.4° | 54.3° |
| C02 | C04 | O05 | H19 | 45.5° | 58.2° |
| C06 | C07 | O08 | H7 | 120.1° | 120.0° |
| C06 | C07 | O08 | H8 | 120.0° | 120.0° |
| C07 | C06 | C04 | H5 | 155.4° | 174.3° |
| C06 | C07 | H7 | H8 | 119.8° | 120.0° |
| C06 | C07 | O08 | H11 | 180.0° | 180.0° |
| C07 | C06 | N09 | H17 | 51.0° | 35.5° |
| C02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H4 | 120.0° | 120.0° |
| C02 | C01 | H3 | H4 | 120.0° | 120.0° |
| C01 | C02 | C04 | H5 | 108.1° | 45.0° |
| O03 | C02 | C01 | H2 | 0.0° | 90.0° |
| O03 | C02 | C01 | H3 | 120.0° | 150.0° |
| O03 | C02 | C01 | H4 | 120.0° | 30.0° |
| O03 | C02 | C04 | H5 | 71.0° | 135.0° |
| O08 | C07 | C06 | H6 | 44.2° | 61.6° |
| O08 | C07 | H7 | H8 | 119.8° | 120.0° |
| H1 | C13 | C14 | H9 | 0.6° | 0.3° |
| H2 | C01 | H3 | H4 | 120.0° | 120.0° |
| H5 | C04 | C06 | H6 | 42.6° | 65.7° |
| H5 | C04 | O05 | H19 | 66.9° | 178.2° |
| H6 | C06 | C07 | H7 | 164.2° | 58.4° |
| H6 | C06 | C07 | H8 | 75.8° | 178.4° |
| H6 | C06 | N09 | H17 | 61.6° | 155.4° |
| H7 | C07 | O08 | H11 | 59.9° | 60.0° |
| H8 | C07 | O08 | H11 | 60.0° | 60.0° |
| H10 | C18 | C17 | H16 | 0.3° | 0.3° |
| H13 | C10 | C11 | H14 | 128.8° | 65.1° |
| H13 | C10 | C11 | H15 | 111.7° | 175.0° |
| H13 | C10 | N09 | H17 | 31.4° | 156.1° |
