A1A22
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | N02 | sing | 1.46Å | 1.52Å | |
| O21 | C20 | doub | 1.22Å | 1.17Å | |
| C08 | C07 | sing | 1.53Å | 1.54Å | |
| C08 | C06 | sing | 1.53Å | 1.52Å | |
| N02 | C20 | sing | 1.34Å | 1.44Å | |
| N02 | C03 | sing | 1.38Å | 1.47Å | |
| C07 | C06 | sing | 1.53Å | 1.54Å | |
| C20 | C19 | sing | 1.41Å | 1.50Å | |
| C04 | C03 | doub | 1.39Å | 1.41Å | Aromatic |
| C04 | C05 | sing | 1.38Å | 1.38Å | Aromatic |
| C03 | C12 | sing | 1.41Å | 1.40Å | Aromatic |
| C06 | C05 | sing | 1.51Å | 1.55Å | |
| C05 | C09 | doub | 1.39Å | 1.40Å | Aromatic |
| C19 | C13 | doub | 1.36Å | 1.41Å | |
| C12 | C13 | sing | 1.46Å | 1.53Å | |
| C12 | C11 | doub | 1.40Å | 1.43Å | Aromatic |
| C13 | C14 | sing | 1.51Å | 1.54Å | |
| C09 | C11 | sing | 1.38Å | 1.44Å | Aromatic |
| C09 | F10 | sing | 1.35Å | 1.38Å | |
| C14 | P15 | sing | 1.82Å | 1.88Å | |
| O18 | P15 | doub | 1.48Å | 1.52Å | |
| O17 | P15 | sing | 1.61Å | 1.51Å | |
| P15 | O16 | sing | 1.61Å | 1.50Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C04 | H4 | sing | 1.08Å | 1.08Å | |
| C06 | H5 | sing | 1.09Å | 1.10Å | |
| C07 | H6 | sing | 1.09Å | 1.10Å | |
| C07 | H7 | sing | 1.09Å | 1.10Å | |
| C08 | H8 | sing | 1.09Å | 1.10Å | |
| C08 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| O16 | H13 | sing | 0.97Å | 0.95Å | |
| O17 | H14 | sing | 0.97Å | 0.95Å | |
| C19 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | N02 | C20 | 118.4° | 119.6° |
| C01 | N02 | C03 | 119.3° | 119.5° |
| N02 | C01 | H1 | 109.5° | 109.5° |
| N02 | C01 | H2 | 109.5° | 109.5° |
| N02 | C01 | H3 | 109.4° | 109.5° |
| O21 | C20 | N02 | 120.6° | 119.2° |
| O21 | C20 | C19 | 116.2° | 119.1° |
| C07 | C08 | C06 | 60.1° | 60.0° |
| C08 | C07 | C06 | 59.3° | 60.0° |
| C08 | C07 | H6 | 120.1° | 117.5° |
| C08 | C07 | H7 | 120.1° | 117.5° |
| C07 | C08 | H8 | 120.0° | 117.5° |
| C07 | C08 | H9 | 120.0° | 117.5° |
| C08 | C06 | C07 | 60.6° | 60.0° |
| C08 | C06 | C05 | 125.9° | 117.5° |
| C08 | C06 | H5 | 113.6° | 117.5° |
| C06 | C08 | H8 | 120.0° | 117.5° |
| C06 | C08 | H9 | 120.0° | 117.5° |
| C20 | N02 | C03 | 122.2° | 120.9° |
| N02 | C20 | C19 | 123.2° | 121.7° |
| N02 | C03 | C04 | 120.1° | 120.9° |
| N02 | C03 | C12 | 116.3° | 119.6° |
| C07 | C06 | C05 | 120.0° | 117.5° |
| C07 | C06 | H5 | 113.4° | 117.5° |
| C06 | C07 | H6 | 120.1° | 117.5° |
| C06 | C07 | H7 | 120.1° | 117.5° |
| C20 | C19 | C13 | 112.7° | 120.2° |
| C20 | C19 | H15 | 123.7° | 119.9° |
| C03 | C04 | C05 | 121.5° | 119.9° |
| C04 | C03 | C12 | 123.5° | 119.5° |
| C03 | C04 | H4 | 119.3° | 120.0° |
| C04 | C05 | C06 | 117.3° | 119.7° |
| C04 | C05 | C09 | 117.2° | 120.7° |
| C05 | C04 | H4 | 119.2° | 120.0° |
| C03 | C12 | C13 | 121.1° | 119.0° |
| C03 | C12 | C11 | 115.5° | 119.9° |
| C06 | C05 | C09 | 125.4° | 119.6° |
| C05 | C06 | H5 | 113.2° | 115.5° |
| C05 | C09 | C11 | 122.0° | 120.4° |
| C05 | C09 | F10 | 116.1° | 119.8° |
| C19 | C13 | C12 | 124.4° | 118.5° |
| C19 | C13 | C14 | 116.5° | 120.7° |
| C13 | C19 | H15 | 123.7° | 119.8° |
| C13 | C12 | C11 | 123.4° | 121.1° |
| C12 | C13 | C14 | 118.7° | 120.7° |
| C12 | C11 | C09 | 120.2° | 119.6° |
| C12 | C11 | H10 | 119.9° | 120.2° |
| C13 | C14 | P15 | 107.6° | 109.4° |
| C13 | C14 | H11 | 109.9° | 109.4° |
| C13 | C14 | H12 | 110.0° | 109.5° |
| C11 | C09 | F10 | 121.8° | 119.8° |
| C09 | C11 | H10 | 119.9° | 120.2° |
| C14 | P15 | O18 | 106.2° | 109.5° |
| C14 | P15 | O17 | 109.4° | 109.4° |
| C14 | P15 | O16 | 107.0° | 109.5° |
| P15 | C14 | H11 | 110.0° | 109.5° |
| P15 | C14 | H12 | 109.9° | 109.5° |
| O18 | P15 | O17 | 114.5° | 109.4° |
| O18 | P15 | O16 | 110.4° | 109.5° |
| O17 | P15 | O16 | 109.0° | 109.5° |
| P15 | O17 | H14 | 109.5° | 114.0° |
| P15 | O16 | H13 | 109.5° | 114.0° |
| H1 | C01 | H2 | 109.5° | 109.4° |
| H1 | C01 | H3 | 109.5° | 109.4° |
| H2 | C01 | H3 | 109.4° | 109.5° |
| H6 | C07 | H7 | 109.5° | 115.6° |
| H8 | C08 | H9 | 109.5° | 115.5° |
| H11 | C14 | H12 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | N02 | C20 | O21 | 0.2° | 0.1° |
| C01 | N02 | C20 | C03 | 178.5° | 179.8° |
| C01 | N02 | C20 | C19 | 177.3° | 180.0° |
| C01 | N02 | C03 | C04 | 0.8° | 0.0° |
| C01 | N02 | C03 | C12 | 180.0° | 180.0° |
| N02 | C01 | H1 | H2 | 120.0° | 120.0° |
| N02 | C01 | H1 | H3 | 120.0° | 120.0° |
| N02 | C01 | H2 | H3 | 120.0° | 120.1° |
| O21 | C20 | N02 | C19 | 177.5° | 179.9° |
| O21 | C20 | N02 | C03 | 178.7° | 179.7° |
| O21 | C20 | C19 | C13 | 178.6° | 180.0° |
| O21 | C20 | C19 | H15 | 1.4° | 0.0° |
| C07 | C08 | C06 | H8 | 109.5° | 107.5° |
| C07 | C08 | C06 | H9 | 109.5° | 107.5° |
| C08 | C07 | C06 | H6 | 109.3° | 107.4° |
| C08 | C07 | C06 | H7 | 109.3° | 107.5° |
| C07 | C08 | C06 | C05 | 107.5° | 107.5° |
| C07 | C08 | C06 | H5 | 104.6° | 107.5° |
| C08 | C07 | H6 | H7 | 145.1° | 145.7° |
| C07 | C08 | H8 | H9 | 144.7° | 145.7° |
| C08 | C06 | C05 | C04 | 25.2° | 8.7° |
| C08 | C06 | C05 | H5 | 148.1° | 145.7° |
| C08 | C06 | C05 | C09 | 156.0° | 171.2° |
| C06 | C08 | H8 | H9 | 144.7° | 145.7° |
| C20 | N02 | C03 | C04 | 177.6° | 179.7° |
| C20 | N02 | C03 | C12 | 1.5° | 0.2° |
| N02 | C20 | C19 | C13 | 3.8° | 0.1° |
| C20 | N02 | C01 | H1 | 180.0° | 0.0° |
| C20 | N02 | C01 | H2 | 60.0° | 120.0° |
| C20 | N02 | C01 | H3 | 60.0° | 119.9° |
| N02 | C20 | C19 | H15 | 176.2° | 180.0° |
| C03 | N02 | C20 | C19 | 1.2° | 0.2° |
| N02 | C03 | C04 | C12 | 179.1° | 180.0° |
| N02 | C03 | C04 | C05 | 179.2° | 180.0° |
| N02 | C03 | C12 | C13 | 1.4° | 0.0° |
| N02 | C03 | C12 | C11 | 179.2° | 180.0° |
| C03 | N02 | C01 | H1 | 1.4° | 179.7° |
| C03 | N02 | C01 | H2 | 118.6° | 59.8° |
| C03 | N02 | C01 | H3 | 121.5° | 60.3° |
| N02 | C03 | C04 | H4 | 0.8° | 0.1° |
| C07 | C06 | C05 | C04 | 48.5° | 59.9° |
| C07 | C06 | C05 | H5 | 138.3° | 145.7° |
| C07 | C06 | C05 | C09 | 130.3° | 120.1° |
| C06 | C07 | H6 | H7 | 145.1° | 145.8° |
| C20 | C19 | C13 | H15 | 180.0° | 180.0° |
| C20 | C19 | C13 | C12 | 4.0° | 0.3° |
| C20 | C19 | C13 | C14 | 177.4° | 180.0° |
| C03 | C04 | C05 | H4 | 180.0° | 179.9° |
| C03 | C04 | C05 | C06 | 179.2° | 180.0° |
| C03 | C04 | C05 | C09 | 1.9° | 0.1° |
| C04 | C03 | C12 | C13 | 177.8° | 180.0° |
| C04 | C03 | C12 | C11 | 0.1° | 0.0° |
| C05 | C04 | C03 | C12 | 1.7° | 0.0° |
| C04 | C05 | C06 | C09 | 178.8° | 179.9° |
| C04 | C05 | C09 | C11 | 0.6° | 0.0° |
| C04 | C05 | C09 | F10 | 176.8° | 179.9° |
| C04 | C05 | C06 | H5 | 173.2° | 154.4° |
| C03 | C12 | C13 | C19 | 1.6° | 0.3° |
| C03 | C12 | C13 | C11 | 177.7° | 179.9° |
| C03 | C12 | C13 | C14 | 174.9° | 179.9° |
| C03 | C12 | C11 | C09 | 1.2° | 0.1° |
| C12 | C03 | C04 | H4 | 178.3° | 179.9° |
| C03 | C12 | C11 | H10 | 178.8° | 180.0° |
| C06 | C05 | C09 | C11 | 179.4° | 180.0° |
| C06 | C05 | C09 | F10 | 2.0° | 0.0° |
| C06 | C05 | C04 | H4 | 0.8° | 0.1° |
| C05 | C06 | C07 | H6 | 7.6° | 145.1° |
| C05 | C06 | C07 | H7 | 133.8° | 0.0° |
| C05 | C06 | C08 | H8 | 143.0° | 0.0° |
| C05 | C06 | C08 | H9 | 2.0° | 145.0° |
| C05 | C09 | C11 | C12 | 1.0° | 0.0° |
| C05 | C09 | C11 | F10 | 177.2° | 180.0° |
| C09 | C05 | C04 | H4 | 178.1° | 180.0° |
| C09 | C05 | C06 | H5 | 8.0° | 25.6° |
| C05 | C09 | C11 | H10 | 179.0° | 179.9° |
| C19 | C13 | C12 | C14 | 173.3° | 179.7° |
| C19 | C13 | C12 | C11 | 176.0° | 179.7° |
| C19 | C13 | C14 | P15 | 93.0° | 0.3° |
| C19 | C13 | C14 | H11 | 147.3° | 120.3° |
| C19 | C13 | C14 | H12 | 26.7° | 119.7° |
| C13 | C12 | C11 | C09 | 179.0° | 180.0° |
| C12 | C13 | C14 | P15 | 80.8° | 180.0° |
| C13 | C12 | C11 | H10 | 1.0° | 0.1° |
| C12 | C13 | C14 | H11 | 38.9° | 60.1° |
| C12 | C13 | C14 | H12 | 159.5° | 59.9° |
| C12 | C13 | C19 | H15 | 176.0° | 179.7° |
| C11 | C12 | C13 | C14 | 2.8° | 0.0° |
| C12 | C11 | C09 | H10 | 180.0° | 179.9° |
| C12 | C11 | C09 | F10 | 178.2° | 180.0° |
| C13 | C14 | P15 | H11 | 119.7° | 119.9° |
| C13 | C14 | P15 | H12 | 119.7° | 120.0° |
| C13 | C14 | P15 | O18 | 71.0° | 55.1° |
| C13 | C14 | P15 | O17 | 53.1° | 175.0° |
| C13 | C14 | P15 | O16 | 171.1° | 65.0° |
| C13 | C14 | H11 | H12 | 120.9° | 120.0° |
| C14 | C13 | C19 | H15 | 2.6° | 0.1° |
| F10 | C09 | C11 | H10 | 1.8° | 0.1° |
| C14 | P15 | O18 | O17 | 120.9° | 120.0° |
| C14 | P15 | O18 | O16 | 115.6° | 120.1° |
| C14 | P15 | O17 | O16 | 116.7° | 120.0° |
| P15 | C14 | H11 | H12 | 120.9° | 120.1° |
| C14 | P15 | O16 | H13 | 115.1° | 60.0° |
| C14 | P15 | O17 | H14 | 119.1° | 180.0° |
| O18 | P15 | O17 | O16 | 124.2° | 120.0° |
| O18 | P15 | C14 | H11 | 169.2° | 175.0° |
| O18 | P15 | C14 | H12 | 48.7° | 65.0° |
| O18 | P15 | O16 | H13 | 0.0° | 180.0° |
| O18 | P15 | O17 | H14 | 0.0° | 60.0° |
| O17 | P15 | C14 | H11 | 66.6° | 65.1° |
| O17 | P15 | C14 | H12 | 172.8° | 55.0° |
| O17 | P15 | O16 | H13 | 126.6° | 60.0° |
| O16 | P15 | C14 | H11 | 51.4° | 54.9° |
| O16 | P15 | C14 | H12 | 69.2° | 175.0° |
| O16 | P15 | O17 | H14 | 124.2° | 60.0° |
| H1 | C01 | H2 | H3 | 120.0° | 119.9° |
| H5 | C06 | C07 | H6 | 145.8° | 0.1° |
| H5 | C06 | C07 | H7 | 4.4° | 145.0° |
| H5 | C06 | C08 | H8 | 4.9° | 145.0° |
| H5 | C06 | C08 | H9 | 146.0° | 0.0° |
| H6 | C07 | C08 | H8 | 141.2° | 145.0° |
| H6 | C07 | C08 | H9 | 0.2° | 0.0° |
| H7 | C07 | C08 | H8 | 0.2° | 0.0° |
| H7 | C07 | C08 | H9 | 141.2° | 145.0° |
