A1AFX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C25 | N23 | sing | 1.47Å | 1.44Å | |
| N23 | C03 | sing | 1.40Å | 1.45Å | |
| N23 | C24 | sing | 1.47Å | 1.45Å | |
| C02 | C03 | doub | 1.39Å | 1.37Å | Aromatic |
| C02 | C01 | sing | 1.39Å | 1.38Å | Aromatic |
| O26 | C27 | sing | 1.43Å | 1.39Å | |
| O26 | C01 | sing | 1.36Å | 1.39Å | |
| C03 | C04 | sing | 1.39Å | 1.38Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.37Å | Aromatic |
| C16 | C11 | sing | 1.38Å | 1.37Å | Aromatic |
| C01 | C06 | doub | 1.39Å | 1.37Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C08 | N09 | sing | 1.47Å | 1.44Å | |
| C08 | C07 | sing | 1.53Å | 1.51Å | |
| C10 | C11 | sing | 1.51Å | 1.50Å | |
| C10 | N09 | sing | 1.47Å | 1.44Å | |
| C11 | C12 | doub | 1.39Å | 1.36Å | Aromatic |
| C04 | O21 | sing | 1.36Å | 1.39Å | |
| C04 | C05 | doub | 1.38Å | 1.38Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.37Å | Aromatic |
| C06 | C07 | sing | 1.51Å | 1.51Å | |
| C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| O21 | C22 | sing | 1.43Å | 1.39Å | |
| C12 | C13 | sing | 1.39Å | 1.37Å | Aromatic |
| C12 | O17 | sing | 1.36Å | 1.39Å | |
| O17 | C18 | sing | 1.43Å | 1.39Å | |
| C18 | C19 | sing | 1.47Å | 1.52Å | |
| C19 | C20 | trip | 1.17Å | 1.18Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C25 | H253 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.05Å | 1.06Å | |
| C22 | H223 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C24 | H243 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C27 | H272 | sing | 1.09Å | 1.10Å | |
| C27 | H271 | sing | 1.09Å | 1.10Å | |
| C27 | H273 | sing | 1.09Å | 1.10Å | |
| N09 | H091 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C25 | N23 | C03 | 118.9° | 111.0° |
| C25 | N23 | C24 | 118.6° | 111.1° |
| N23 | C25 | H252 | 109.5° | 109.5° |
| N23 | C25 | H251 | 109.5° | 109.5° |
| N23 | C25 | H253 | 109.5° | 109.4° |
| C03 | N23 | C24 | 122.5° | 111.0° |
| N23 | C03 | C02 | 118.5° | 120.0° |
| N23 | C03 | C04 | 122.0° | 120.1° |
| N23 | C24 | H242 | 109.5° | 109.5° |
| N23 | C24 | H243 | 109.5° | 109.5° |
| N23 | C24 | H241 | 109.4° | 109.5° |
| C03 | C02 | C01 | 119.0° | 119.9° |
| C02 | C03 | C04 | 119.5° | 119.9° |
| C03 | C02 | H021 | 120.5° | 120.0° |
| C02 | C01 | O26 | 118.9° | 120.0° |
| C02 | C01 | C06 | 121.2° | 120.1° |
| C01 | C02 | H021 | 120.5° | 120.1° |
| C27 | O26 | C01 | 112.3° | 117.0° |
| O26 | C27 | H272 | 109.5° | 109.5° |
| O26 | C27 | H271 | 109.4° | 109.4° |
| O26 | C27 | H273 | 109.5° | 109.4° |
| O26 | C01 | C06 | 119.9° | 120.0° |
| C03 | C04 | O21 | 119.6° | 120.0° |
| C03 | C04 | C05 | 121.3° | 119.9° |
| C15 | C16 | C11 | 119.7° | 120.0° |
| C16 | C15 | C14 | 119.8° | 120.1° |
| C16 | C15 | H151 | 120.2° | 120.0° |
| C15 | C16 | H161 | 120.1° | 120.0° |
| C16 | C11 | C10 | 118.8° | 120.0° |
| C16 | C11 | C12 | 120.8° | 120.0° |
| C11 | C16 | H161 | 120.2° | 120.0° |
| C01 | C06 | C05 | 120.2° | 120.1° |
| C01 | C06 | C07 | 121.3° | 120.0° |
| C15 | C14 | C13 | 119.8° | 120.1° |
| C15 | C14 | H141 | 120.1° | 120.0° |
| C14 | C15 | H151 | 120.1° | 119.9° |
| N09 | C08 | C07 | 106.6° | 109.5° |
| C08 | N09 | C10 | 110.3° | 111.0° |
| N09 | C08 | H081 | 110.2° | 109.5° |
| N09 | C08 | H082 | 110.2° | 109.5° |
| C08 | N09 | H091 | 109.2° | 111.0° |
| C08 | C07 | C06 | 115.3° | 109.5° |
| C08 | C07 | H072 | 108.0° | 109.4° |
| C08 | C07 | H071 | 108.0° | 109.5° |
| C07 | C08 | H081 | 110.2° | 109.5° |
| C07 | C08 | H082 | 110.2° | 109.5° |
| C11 | C10 | N09 | 107.5° | 109.5° |
| C10 | C11 | C12 | 120.4° | 120.0° |
| C11 | C10 | H102 | 109.9° | 109.5° |
| C11 | C10 | H101 | 109.9° | 109.4° |
| N09 | C10 | H102 | 110.0° | 109.4° |
| N09 | C10 | H101 | 110.0° | 109.5° |
| C10 | N09 | H091 | 109.3° | 111.0° |
| C11 | C12 | C13 | 119.6° | 119.9° |
| C11 | C12 | O17 | 121.0° | 120.1° |
| O21 | C04 | C05 | 119.1° | 120.1° |
| C04 | O21 | C22 | 115.8° | 117.0° |
| C04 | C05 | C06 | 118.7° | 120.1° |
| C04 | C05 | H051 | 120.6° | 119.9° |
| C05 | C06 | C07 | 118.4° | 119.9° |
| C06 | C05 | H051 | 120.6° | 120.0° |
| C06 | C07 | H072 | 108.0° | 109.5° |
| C06 | C07 | H071 | 108.0° | 109.5° |
| C14 | C13 | C12 | 120.3° | 120.0° |
| C14 | C13 | H131 | 119.9° | 120.1° |
| C13 | C14 | H141 | 120.1° | 119.9° |
| O21 | C22 | H223 | 109.5° | 109.5° |
| O21 | C22 | H222 | 109.5° | 109.4° |
| O21 | C22 | H221 | 109.4° | 109.4° |
| C13 | C12 | O17 | 119.3° | 120.1° |
| C12 | C13 | H131 | 119.8° | 120.0° |
| C12 | O17 | C18 | 114.2° | 117.0° |
| O17 | C18 | C19 | 110.1° | 109.5° |
| O17 | C18 | H182 | 109.3° | 109.5° |
| O17 | C18 | H181 | 109.3° | 109.5° |
| C18 | C19 | C20 | 178.1° | 180.0° |
| C19 | C18 | H182 | 109.3° | 109.5° |
| C19 | C18 | H181 | 109.3° | 109.5° |
| C19 | C20 | H201 | 180.0° | 179.9° |
| H252 | C25 | H251 | 109.4° | 109.5° |
| H252 | C25 | H253 | 109.5° | 109.5° |
| H251 | C25 | H253 | 109.4° | 109.4° |
| H072 | C07 | H071 | 109.4° | 109.4° |
| H081 | C08 | H082 | 109.5° | 109.5° |
| H102 | C10 | H101 | 109.5° | 109.5° |
| H182 | C18 | H181 | 109.5° | 109.4° |
| H223 | C22 | H222 | 109.5° | 109.5° |
| H223 | C22 | H221 | 109.4° | 109.5° |
| H222 | C22 | H221 | 109.5° | 109.4° |
| H242 | C24 | H243 | 109.5° | 109.5° |
| H242 | C24 | H241 | 109.4° | 109.5° |
| H243 | C24 | H241 | 109.5° | 109.4° |
| H272 | C27 | H271 | 109.5° | 109.4° |
| H272 | C27 | H273 | 109.5° | 109.5° |
| H271 | C27 | H273 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C25 | N23 | C03 | C24 | 179.8° | 124.0° |
| C25 | N23 | C03 | C02 | 35.0° | 60.0° |
| C25 | N23 | C03 | C04 | 144.8° | 120.0° |
| N23 | C25 | H252 | H251 | 120.0° | 120.0° |
| N23 | C25 | H252 | H253 | 120.0° | 120.0° |
| N23 | C25 | H251 | H253 | 120.0° | 120.0° |
| C25 | N23 | C24 | H242 | 180.0° | 56.0° |
| C25 | N23 | C24 | H243 | 60.0° | 176.0° |
| C25 | N23 | C24 | H241 | 60.0° | 64.0° |
| N23 | C03 | C02 | C04 | 179.8° | 180.0° |
| N23 | C03 | C02 | C01 | 179.9° | 180.0° |
| N23 | C03 | C04 | O21 | 0.4° | 0.0° |
| N23 | C03 | C04 | C05 | 179.4° | 179.9° |
| C03 | N23 | C25 | H252 | 180.0° | 60.0° |
| C03 | N23 | C25 | H251 | 60.0° | 180.0° |
| C03 | N23 | C25 | H253 | 60.0° | 60.0° |
| N23 | C03 | C02 | H021 | 0.1° | 0.0° |
| C03 | N23 | C24 | H242 | 0.2° | 180.0° |
| C03 | N23 | C24 | H243 | 120.2° | 60.0° |
| C03 | N23 | C24 | H241 | 119.8° | 60.0° |
| C24 | N23 | C03 | C02 | 144.8° | 64.0° |
| C24 | N23 | C03 | C04 | 35.4° | 116.0° |
| C24 | N23 | C25 | H252 | 0.2° | 176.1° |
| C24 | N23 | C25 | H251 | 120.2° | 56.0° |
| C24 | N23 | C25 | H253 | 119.8° | 63.9° |
| N23 | C24 | H242 | H243 | 120.0° | 120.1° |
| N23 | C24 | H242 | H241 | 120.0° | 120.0° |
| N23 | C24 | H243 | H241 | 120.0° | 120.0° |
| C03 | C02 | C01 | H021 | 180.0° | 180.0° |
| C03 | C02 | C01 | O26 | 179.5° | 179.7° |
| C03 | C02 | C01 | C06 | 0.9° | 0.0° |
| C02 | C03 | C04 | O21 | 179.4° | 180.0° |
| C02 | C03 | C04 | C05 | 0.4° | 0.0° |
| C02 | C01 | O26 | C27 | 70.5° | 0.3° |
| C02 | C01 | O26 | C06 | 179.7° | 179.7° |
| C01 | C02 | C03 | C04 | 0.3° | 0.0° |
| C02 | C01 | C06 | C05 | 0.7° | 0.1° |
| C02 | C01 | C06 | C07 | 179.0° | 180.0° |
| C27 | O26 | C01 | C06 | 109.8° | 180.0° |
| O26 | C27 | H272 | H271 | 120.0° | 120.0° |
| O26 | C27 | H272 | H273 | 120.0° | 120.0° |
| O26 | C27 | H271 | H273 | 120.0° | 119.9° |
| O26 | C01 | C06 | C05 | 179.6° | 179.8° |
| O26 | C01 | C06 | C07 | 1.3° | 0.3° |
| O26 | C01 | C02 | H021 | 0.5° | 0.3° |
| C01 | O26 | C27 | H272 | 180.0° | 60.0° |
| C01 | O26 | C27 | H271 | 60.0° | 180.0° |
| C01 | O26 | C27 | H273 | 60.0° | 60.1° |
| C03 | C04 | O21 | C05 | 179.0° | 179.9° |
| C03 | C04 | C05 | C06 | 0.5° | 0.1° |
| C03 | C04 | O21 | C22 | 142.2° | 180.0° |
| C04 | C03 | C02 | H021 | 179.7° | 180.0° |
| C03 | C04 | C05 | H051 | 179.5° | 180.0° |
| C15 | C16 | C11 | H161 | 180.0° | 179.7° |
| C16 | C15 | C14 | H151 | 180.0° | 180.0° |
| C15 | C16 | C11 | C10 | 179.6° | 180.0° |
| C15 | C16 | C11 | C12 | 0.4° | 0.5° |
| C16 | C15 | C14 | C13 | 0.1° | 0.0° |
| C16 | C15 | C14 | H141 | 180.0° | 180.0° |
| C11 | C16 | C15 | C14 | 0.1° | 0.3° |
| C16 | C11 | C10 | C12 | 179.2° | 179.5° |
| C16 | C11 | C10 | N09 | 93.6° | 100.0° |
| C16 | C11 | C12 | C13 | 0.9° | 0.5° |
| C16 | C11 | C12 | O17 | 179.8° | 179.7° |
| C11 | C16 | C15 | H151 | 179.9° | 179.7° |
| C16 | C11 | C10 | H102 | 26.1° | 19.9° |
| C16 | C11 | C10 | H101 | 146.7° | 140.0° |
| C01 | C06 | C07 | C08 | 55.6° | 85.0° |
| C01 | C06 | C05 | C04 | 0.0° | 0.1° |
| C01 | C06 | C05 | C07 | 178.4° | 179.9° |
| C06 | C01 | C02 | H021 | 179.2° | 180.0° |
| C01 | C06 | C05 | H051 | 180.0° | 180.0° |
| C01 | C06 | C07 | H072 | 65.3° | 155.0° |
| C01 | C06 | C07 | H071 | 176.5° | 35.0° |
| C15 | C14 | C13 | H141 | 180.0° | 179.9° |
| C15 | C14 | C13 | C12 | 0.5° | 0.1° |
| C15 | C14 | C13 | H131 | 179.5° | 180.0° |
| C14 | C15 | C16 | H161 | 179.9° | 180.0° |
| N09 | C08 | C07 | H081 | 119.5° | 120.0° |
| N09 | C08 | C07 | H082 | 119.6° | 120.0° |
| C08 | N09 | C10 | C11 | 92.0° | 180.0° |
| C08 | N09 | C10 | H091 | 120.1° | 124.0° |
| N09 | C08 | C07 | C06 | 158.4° | 180.0° |
| N09 | C08 | C07 | H072 | 80.7° | 60.0° |
| N09 | C08 | C07 | H071 | 37.6° | 59.9° |
| N09 | C08 | H081 | H082 | 121.4° | 120.0° |
| C08 | N09 | C10 | H102 | 27.6° | 60.0° |
| C08 | N09 | C10 | H101 | 148.3° | 60.0° |
| C07 | C08 | N09 | C10 | 152.8° | 180.0° |
| C08 | C07 | C06 | C05 | 126.1° | 95.0° |
| C08 | C07 | C06 | H072 | 120.9° | 120.0° |
| C08 | C07 | C06 | H071 | 120.9° | 120.0° |
| C08 | C07 | H072 | H071 | 117.4° | 119.9° |
| C07 | C08 | H081 | H082 | 121.3° | 120.0° |
| C07 | C08 | N09 | H091 | 32.7° | 56.0° |
| C11 | C10 | N09 | H102 | 119.7° | 120.0° |
| C11 | C10 | N09 | H101 | 119.7° | 120.0° |
| C10 | C11 | C12 | C13 | 179.9° | 180.0° |
| C10 | C11 | C12 | O17 | 0.6° | 0.2° |
| C10 | C11 | C16 | H161 | 0.4° | 0.2° |
| C11 | C10 | H102 | H101 | 120.9° | 120.0° |
| C11 | C10 | N09 | H091 | 28.1° | 56.0° |
| N09 | C10 | C11 | C12 | 85.7° | 79.5° |
| C10 | N09 | C08 | H081 | 33.3° | 60.0° |
| C10 | N09 | C08 | H082 | 87.6° | 60.0° |
| N09 | C10 | H102 | H101 | 120.9° | 120.0° |
| C11 | C12 | C13 | C14 | 1.0° | 0.2° |
| C11 | C12 | C13 | O17 | 179.3° | 179.8° |
| C11 | C12 | O17 | C18 | 86.8° | 179.8° |
| C11 | C12 | C13 | H131 | 179.0° | 179.7° |
| C12 | C11 | C16 | H161 | 179.7° | 179.7° |
| C12 | C11 | C10 | H102 | 154.6° | 160.6° |
| C12 | C11 | C10 | H101 | 34.0° | 40.5° |
| O21 | C04 | C05 | C06 | 179.5° | 180.0° |
| O21 | C04 | C05 | H051 | 0.5° | 0.1° |
| C04 | O21 | C22 | H223 | 180.0° | 180.0° |
| C04 | O21 | C22 | H222 | 60.0° | 59.9° |
| C04 | O21 | C22 | H221 | 60.0° | 60.0° |
| C04 | C05 | C06 | H051 | 180.0° | 179.9° |
| C04 | C05 | C06 | C07 | 178.4° | 180.0° |
| C05 | C04 | O21 | C22 | 38.8° | 0.1° |
| C05 | C06 | C07 | H072 | 113.0° | 25.0° |
| C05 | C06 | C07 | H071 | 5.2° | 145.0° |
| C07 | C06 | C05 | H051 | 1.6° | 0.0° |
| C06 | C07 | H072 | H071 | 117.3° | 120.1° |
| C06 | C07 | C08 | H081 | 38.9° | 60.0° |
| C06 | C07 | C08 | H082 | 82.0° | 60.0° |
| C14 | C13 | C12 | H131 | 180.0° | 179.9° |
| C14 | C13 | C12 | O17 | 179.7° | 180.0° |
| C13 | C14 | C15 | H151 | 179.9° | 179.9° |
| O21 | C22 | H223 | H222 | 120.0° | 120.0° |
| O21 | C22 | H223 | H221 | 120.0° | 120.0° |
| O21 | C22 | H222 | H221 | 120.0° | 119.9° |
| C13 | C12 | O17 | C18 | 94.0° | 0.0° |
| C12 | C13 | C14 | H141 | 179.5° | 180.0° |
| C12 | O17 | C18 | C19 | 76.7° | 180.0° |
| O17 | C12 | C13 | H131 | 0.3° | 0.1° |
| C12 | O17 | C18 | H182 | 43.3° | 60.0° |
| C12 | O17 | C18 | H181 | 163.2° | 60.0° |
| O17 | C18 | C19 | H182 | 120.1° | 120.0° |
| O17 | C18 | C19 | H181 | 120.1° | 120.0° |
| O17 | C18 | C19 | C20 | 135.9° | 48.7° |
| O17 | C18 | H182 | H181 | 119.7° | 120.0° |
| C19 | C18 | H182 | H181 | 119.7° | 120.0° |
| C18 | C19 | C20 | H201 | 148.9° | 143.4° |
| C20 | C19 | C18 | H182 | 15.8° | 71.3° |
| C20 | C19 | C18 | H181 | 104.1° | 168.7° |
| H131 | C13 | C14 | H141 | 0.5° | 0.1° |
| H141 | C14 | C15 | H151 | 0.0° | 0.0° |
| H151 | C15 | C16 | H161 | 0.1° | 0.0° |
| H252 | C25 | H251 | H253 | 120.0° | 120.0° |
| H072 | C07 | C08 | H081 | 159.8° | 180.0° |
| H072 | C07 | C08 | H082 | 38.9° | 60.0° |
| H071 | C07 | C08 | H081 | 82.0° | 60.1° |
| H071 | C07 | C08 | H082 | 157.1° | 179.9° |
| H081 | C08 | N09 | H091 | 86.9° | 176.0° |
| H082 | C08 | N09 | H091 | 152.2° | 63.9° |
| H102 | C10 | N09 | H091 | 147.8° | 64.0° |
| H101 | C10 | N09 | H091 | 91.6° | 176.0° |
| H223 | C22 | H222 | H221 | 120.0° | 120.1° |
| H242 | C24 | H243 | H241 | 120.0° | 120.0° |
| H272 | C27 | H271 | H273 | 120.0° | 120.1° |
