A1AFO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O2 | sing | 1.43Å | 1.44Å | |
| C16 | C17 | sing | 1.52Å | 1.50Å | |
| C16 | C15 | sing | 1.55Å | 1.53Å | |
| O2 | C3 | sing | 1.36Å | 1.37Å | |
| O18 | C17 | doub | 1.21Å | 1.23Å | |
| C17 | N19 | sing | 1.34Å | 1.34Å | |
| C15 | C13 | sing | 1.54Å | 1.54Å | |
| N24 | C22 | sing | 1.35Å | 1.34Å | |
| C3 | C4 | doub | 1.37Å | 1.37Å | Aromatic |
| C3 | C21 | sing | 1.41Å | 1.41Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.41Å | Aromatic |
| C22 | C21 | sing | 1.48Å | 1.50Å | |
| C22 | O23 | doub | 1.22Å | 1.23Å | |
| N19 | C13 | sing | 1.47Å | 1.46Å | |
| C21 | C20 | doub | 1.39Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.53Å | 1.52Å | |
| O11 | C12 | sing | 1.43Å | 1.44Å | |
| O11 | C10 | sing | 1.36Å | 1.35Å | |
| C5 | C10 | doub | 1.41Å | 1.43Å | Aromatic |
| C5 | C6 | sing | 1.42Å | 1.42Å | Aromatic |
| C20 | C6 | sing | 1.40Å | 1.42Å | Aromatic |
| C10 | N9 | sing | 1.32Å | 1.37Å | Aromatic |
| C6 | C7 | doub | 1.41Å | 1.42Å | Aromatic |
| N9 | C8 | doub | 1.33Å | 1.35Å | Aromatic |
| C7 | C8 | sing | 1.36Å | 1.37Å | Aromatic |
| C4 | H28 | sing | 1.08Å | 1.08Å | |
| C7 | H29 | sing | 1.08Å | 1.08Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C20 | H38 | sing | 1.08Å | 1.08Å | |
| C8 | H30 | sing | 1.08Å | 1.08Å | |
| C16 | H36 | sing | 1.09Å | 1.10Å | |
| C16 | H35 | sing | 1.09Å | 1.10Å | |
| C1 | H27 | sing | 1.09Å | 1.10Å | |
| C1 | H26 | sing | 1.09Å | 1.10Å | |
| C1 | H25 | sing | 1.09Å | 1.10Å | |
| C12 | H32 | sing | 1.09Å | 1.10Å | |
| C12 | H31 | sing | 1.09Å | 1.10Å | |
| C15 | H34 | sing | 1.09Å | 1.10Å | |
| C15 | H33 | sing | 1.09Å | 1.10Å | |
| N19 | H37 | sing | 0.97Å | 1.00Å | |
| N24 | H39 | sing | 0.97Å | 1.00Å | |
| N24 | H40 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O2 | C3 | 118.9° | 117.0° |
| O2 | C1 | H27 | 109.5° | 109.5° |
| O2 | C1 | H26 | 109.5° | 109.5° |
| O2 | C1 | H25 | 109.5° | 109.5° |
| C17 | C16 | C15 | 104.7° | 104.2° |
| C16 | C17 | O18 | 126.3° | 124.9° |
| C16 | C17 | N19 | 108.7° | 110.1° |
| C17 | C16 | H36 | 110.6° | 110.5° |
| C17 | C16 | H35 | 110.7° | 110.5° |
| C16 | C15 | C13 | 106.0° | 101.8° |
| C15 | C16 | H36 | 110.7° | 110.5° |
| C15 | C16 | H35 | 110.7° | 110.4° |
| C16 | C15 | H34 | 110.3° | 110.9° |
| C16 | C15 | H33 | 110.4° | 111.0° |
| O2 | C3 | C4 | 124.5° | 119.5° |
| O2 | C3 | C21 | 114.9° | 119.7° |
| O18 | C17 | N19 | 124.9° | 125.1° |
| C17 | N19 | C13 | 115.5° | 111.4° |
| C17 | N19 | H37 | 122.2° | 124.3° |
| C15 | C13 | N19 | 102.5° | 105.5° |
| C15 | C13 | C12 | 114.1° | 110.2° |
| C15 | C13 | H14 | 108.7° | 110.3° |
| C13 | C15 | H34 | 110.4° | 111.0° |
| C13 | C15 | H33 | 110.3° | 111.0° |
| N24 | C22 | C21 | 119.6° | 120.0° |
| N24 | C22 | O23 | 121.2° | 120.0° |
| C22 | N24 | H39 | 120.0° | 120.0° |
| C22 | N24 | H40 | 120.0° | 120.0° |
| C4 | C3 | C21 | 120.6° | 120.8° |
| C3 | C4 | C5 | 121.5° | 119.8° |
| C3 | C4 | H28 | 119.3° | 120.1° |
| C3 | C21 | C22 | 125.2° | 119.8° |
| C3 | C21 | C20 | 119.0° | 120.4° |
| C4 | C5 | C10 | 125.5° | 121.7° |
| C4 | C5 | C6 | 118.5° | 119.8° |
| C5 | C4 | H28 | 119.3° | 120.1° |
| C21 | C22 | O23 | 119.2° | 120.0° |
| C22 | C21 | C20 | 115.8° | 119.8° |
| N19 | C13 | C12 | 112.5° | 110.2° |
| N19 | C13 | H14 | 109.8° | 110.2° |
| C13 | N19 | H37 | 122.2° | 124.3° |
| C21 | C20 | C6 | 121.6° | 119.4° |
| C21 | C20 | H38 | 119.2° | 120.3° |
| C13 | C12 | O11 | 105.9° | 109.5° |
| C12 | C13 | H14 | 109.0° | 110.2° |
| C13 | C12 | H32 | 110.4° | 109.4° |
| C13 | C12 | H31 | 110.4° | 109.5° |
| C12 | O11 | C10 | 125.0° | 117.0° |
| O11 | C12 | H32 | 110.3° | 109.5° |
| O11 | C12 | H31 | 110.4° | 109.5° |
| O11 | C10 | C5 | 115.1° | 120.1° |
| O11 | C10 | N9 | 120.6° | 120.1° |
| C10 | C5 | C6 | 116.0° | 118.4° |
| C5 | C10 | N9 | 124.3° | 119.8° |
| C5 | C6 | C20 | 118.7° | 119.8° |
| C5 | C6 | C7 | 118.9° | 118.3° |
| C20 | C6 | C7 | 122.3° | 122.0° |
| C6 | C20 | H38 | 119.2° | 120.3° |
| C10 | N9 | C8 | 116.8° | 122.7° |
| C6 | C7 | C8 | 119.6° | 118.8° |
| C6 | C7 | H29 | 120.2° | 120.6° |
| N9 | C8 | C7 | 124.2° | 121.9° |
| N9 | C8 | H30 | 117.9° | 119.0° |
| C8 | C7 | H29 | 120.2° | 120.6° |
| C7 | C8 | H30 | 117.9° | 119.0° |
| H36 | C16 | H35 | 109.5° | 110.6° |
| H27 | C1 | H26 | 109.4° | 109.4° |
| H27 | C1 | H25 | 109.5° | 109.4° |
| H26 | C1 | H25 | 109.5° | 109.5° |
| H32 | C12 | H31 | 109.5° | 109.5° |
| H34 | C15 | H33 | 109.5° | 110.9° |
| H39 | N24 | H40 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | O2 | C3 | C4 | 7.6° | 0.0° |
| C1 | O2 | C3 | C21 | 171.3° | 180.0° |
| O2 | C1 | H27 | H26 | 120.0° | 120.0° |
| O2 | C1 | H27 | H25 | 120.0° | 120.0° |
| O2 | C1 | H26 | H25 | 120.0° | 120.0° |
| C17 | C16 | C15 | H36 | 119.2° | 118.7° |
| C17 | C16 | C15 | H35 | 119.2° | 118.7° |
| C16 | C17 | O18 | N19 | 177.4° | 180.0° |
| C17 | C16 | C15 | C13 | 14.8° | 24.7° |
| C16 | C17 | N19 | C13 | 2.2° | 0.4° |
| C17 | C16 | H36 | H35 | 122.2° | 122.7° |
| C17 | C16 | C15 | H34 | 104.7° | 93.4° |
| C17 | C16 | C15 | H33 | 134.2° | 142.8° |
| C16 | C17 | N19 | H37 | 177.9° | 179.6° |
| C15 | C16 | C17 | O18 | 174.0° | 163.8° |
| C15 | C16 | C17 | N19 | 8.2° | 16.2° |
| C16 | C15 | C13 | H34 | 119.4° | 118.1° |
| C16 | C15 | C13 | H33 | 119.5° | 118.1° |
| C16 | C15 | C13 | N19 | 15.6° | 25.4° |
| C16 | C15 | C13 | C12 | 106.4° | 144.4° |
| C16 | C15 | C13 | H14 | 131.8° | 93.7° |
| C15 | C16 | H36 | H35 | 122.2° | 122.6° |
| C16 | C15 | H34 | H33 | 121.6° | 123.8° |
| O2 | C3 | C4 | C21 | 178.8° | 180.0° |
| O2 | C3 | C4 | C5 | 178.6° | 180.0° |
| O2 | C3 | C21 | C22 | 2.0° | 0.3° |
| O2 | C3 | C21 | C20 | 179.6° | 179.4° |
| O2 | C3 | C4 | H28 | 1.4° | 0.3° |
| C3 | O2 | C1 | H27 | 180.0° | 180.0° |
| C3 | O2 | C1 | H26 | 60.0° | 60.0° |
| C3 | O2 | C1 | H25 | 60.0° | 60.1° |
| O18 | C17 | N19 | C13 | 175.6° | 179.6° |
| O18 | C17 | C16 | H36 | 54.8° | 45.1° |
| O18 | C17 | C16 | H35 | 66.7° | 77.6° |
| O18 | C17 | N19 | H37 | 4.4° | 0.4° |
| C17 | N19 | C13 | C15 | 11.4° | 17.0° |
| C17 | N19 | C13 | H37 | 180.0° | 180.0° |
| C17 | N19 | C13 | C12 | 111.6° | 136.0° |
| C17 | N19 | C13 | H14 | 126.9° | 102.1° |
| N19 | C17 | C16 | H36 | 127.5° | 134.9° |
| N19 | C17 | C16 | H35 | 111.0° | 102.4° |
| C15 | C13 | N19 | C12 | 123.0° | 119.0° |
| C15 | C13 | N19 | H14 | 115.5° | 119.1° |
| C15 | C13 | C12 | H14 | 121.7° | 122.0° |
| C15 | C13 | C12 | O11 | 68.4° | 176.2° |
| C13 | C15 | C16 | H36 | 134.0° | 143.4° |
| C13 | C15 | C16 | H35 | 104.5° | 94.0° |
| C15 | C13 | C12 | H32 | 172.2° | 56.2° |
| C15 | C13 | C12 | H31 | 51.0° | 63.8° |
| C13 | C15 | H34 | H33 | 121.6° | 123.8° |
| C15 | C13 | N19 | H37 | 168.6° | 163.0° |
| N24 | C22 | C21 | C3 | 17.2° | 179.1° |
| N24 | C22 | C21 | O23 | 177.7° | 179.9° |
| N24 | C22 | C21 | C20 | 161.3° | 0.0° |
| C22 | N24 | H39 | H40 | 180.0° | 179.9° |
| C3 | C4 | C5 | H28 | 180.0° | 179.7° |
| C4 | C3 | C21 | C22 | 177.0° | 179.7° |
| C4 | C3 | C21 | C20 | 1.5° | 0.6° |
| C3 | C4 | C5 | C10 | 174.3° | 179.8° |
| C3 | C4 | C5 | C6 | 2.5° | 0.3° |
| C21 | C3 | C4 | C5 | 0.2° | 0.0° |
| C3 | C21 | C22 | C20 | 178.5° | 179.1° |
| C3 | C21 | C22 | O23 | 165.1° | 0.9° |
| C3 | C21 | C20 | C6 | 0.9° | 0.9° |
| C21 | C3 | C4 | H28 | 179.8° | 179.7° |
| C3 | C21 | C20 | H38 | 179.1° | 179.7° |
| C4 | C5 | C10 | O11 | 0.7° | 0.1° |
| C4 | C5 | C10 | C6 | 176.9° | 179.9° |
| C4 | C5 | C6 | C20 | 3.0° | 0.1° |
| C4 | C5 | C10 | N9 | 177.8° | 179.9° |
| C4 | C5 | C6 | C7 | 179.8° | 180.0° |
| C22 | C21 | C20 | C6 | 177.7° | 180.0° |
| C22 | C21 | C20 | H38 | 2.3° | 0.6° |
| C21 | C22 | N24 | H39 | 177.6° | 0.1° |
| C21 | C22 | N24 | H40 | 2.4° | 180.0° |
| O23 | C22 | C21 | C20 | 16.4° | 180.0° |
| O23 | C22 | N24 | H39 | 0.0° | 180.0° |
| O23 | C22 | N24 | H40 | 180.0° | 0.1° |
| N19 | C13 | C12 | H14 | 122.0° | 121.9° |
| N19 | C13 | C12 | O11 | 47.8° | 67.7° |
| N19 | C13 | C12 | H32 | 71.6° | 172.4° |
| N19 | C13 | C12 | H31 | 167.3° | 52.3° |
| N19 | C13 | C15 | H34 | 103.9° | 92.7° |
| N19 | C13 | C15 | H33 | 135.0° | 143.5° |
| C21 | C20 | C6 | C5 | 1.4° | 0.6° |
| C21 | C20 | C6 | H38 | 180.0° | 179.4° |
| C21 | C20 | C6 | C7 | 178.1° | 179.4° |
| C13 | C12 | O11 | H32 | 119.4° | 120.0° |
| C13 | C12 | O11 | H31 | 119.4° | 120.0° |
| C13 | C12 | O11 | C10 | 173.3° | 180.0° |
| C13 | C12 | H32 | H31 | 121.7° | 120.0° |
| C12 | C13 | C15 | H34 | 134.2° | 26.3° |
| C12 | C13 | C15 | H33 | 13.1° | 97.5° |
| C12 | C13 | N19 | H37 | 68.4° | 44.0° |
| C12 | O11 | C10 | C5 | 178.0° | 180.0° |
| C12 | O11 | C10 | N9 | 0.5° | 0.0° |
| O11 | C12 | C13 | H14 | 169.9° | 54.3° |
| O11 | C12 | H32 | H31 | 121.7° | 120.0° |
| O11 | C10 | C5 | N9 | 178.4° | 180.0° |
| O11 | C10 | C5 | C6 | 177.6° | 180.0° |
| O11 | C10 | N9 | C8 | 179.5° | 180.0° |
| C10 | O11 | C12 | H32 | 53.9° | 60.0° |
| C10 | O11 | C12 | H31 | 67.3° | 60.0° |
| C10 | C5 | C6 | C20 | 174.1° | 180.0° |
| C10 | C5 | C6 | C7 | 2.7° | 0.1° |
| C5 | C10 | N9 | C8 | 1.2° | 0.0° |
| C10 | C5 | C4 | H28 | 5.7° | 0.0° |
| C5 | C6 | C20 | C7 | 176.7° | 180.0° |
| C6 | C5 | C10 | N9 | 0.9° | 0.0° |
| C5 | C6 | C7 | C8 | 2.6° | 0.1° |
| C6 | C5 | C4 | H28 | 177.5° | 180.0° |
| C5 | C6 | C7 | H29 | 177.4° | 180.0° |
| C5 | C6 | C20 | H38 | 178.6° | 180.0° |
| C20 | C6 | C7 | C8 | 174.1° | 180.0° |
| C20 | C6 | C7 | H29 | 5.9° | 0.0° |
| C10 | N9 | C8 | C7 | 1.4° | 0.0° |
| C10 | N9 | C8 | H30 | 178.6° | 180.0° |
| C6 | C7 | C8 | N9 | 0.5° | 0.0° |
| C6 | C7 | C8 | H29 | 180.0° | 179.9° |
| C7 | C6 | C20 | H38 | 1.9° | 0.0° |
| C6 | C7 | C8 | H30 | 179.5° | 180.0° |
| N9 | C8 | C7 | H30 | 180.0° | 180.0° |
| N9 | C8 | C7 | H29 | 179.5° | 180.0° |
| H29 | C7 | C8 | H30 | 0.5° | 0.0° |
| H14 | C13 | C12 | H32 | 50.4° | 65.7° |
| H14 | C13 | C12 | H31 | 70.7° | 174.3° |
| H14 | C13 | C15 | H34 | 12.4° | 148.2° |
| H14 | C13 | C15 | H33 | 108.7° | 24.4° |
| H14 | C13 | N19 | H37 | 53.1° | 77.9° |
| H36 | C16 | C15 | H34 | 14.5° | 25.3° |
| H36 | C16 | C15 | H33 | 106.6° | 98.5° |
| H35 | C16 | C15 | H34 | 136.0° | 148.0° |
| H35 | C16 | C15 | H33 | 15.0° | 24.2° |
| H27 | C1 | H26 | H25 | 120.0° | 119.9° |
