A1A52
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C09 | sing | 1.53Å | 1.53Å | |
| C10 | C08 | sing | 1.53Å | 1.54Å | |
| C09 | C08 | sing | 1.53Å | 1.53Å | |
| C08 | N07 | sing | 1.47Å | 1.46Å | |
| N07 | C05 | sing | 1.35Å | 1.46Å | |
| C05 | O06 | doub | 1.22Å | 1.19Å | |
| C05 | C04 | sing | 1.48Å | 1.52Å | |
| N03 | C04 | doub | 1.32Å | 1.34Å | Aromatic |
| N03 | N02 | sing | 1.28Å | 1.38Å | Aromatic |
| C04 | C11 | sing | 1.41Å | 1.40Å | Aromatic |
| N02 | C01 | sing | 1.46Å | 1.47Å | |
| N02 | C12 | sing | 1.35Å | 1.33Å | Aromatic |
| C11 | C24 | sing | 1.51Å | 1.54Å | |
| C11 | C12 | doub | 1.35Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.51Å | 1.55Å | |
| C13 | C14 | sing | 1.51Å | 1.54Å | |
| C15 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | N18 | doub | 1.32Å | 1.32Å | Aromatic |
| C17 | N18 | sing | 1.32Å | 1.32Å | Aromatic |
| C17 | C20 | sing | 1.51Å | 1.53Å | |
| F21 | C20 | sing | 1.40Å | 1.36Å | |
| C20 | F23 | sing | 1.40Å | 1.36Å | |
| C20 | F22 | sing | 1.40Å | 1.36Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C24 | H243 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| N07 | H071 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C09 | C10 | C08 | 59.9° | 60.0° |
| C10 | C09 | C08 | 60.2° | 60.0° |
| C10 | C09 | H092 | 119.9° | 117.5° |
| C10 | C09 | H091 | 119.9° | 117.6° |
| C09 | C10 | H102 | 120.0° | 117.5° |
| C09 | C10 | H101 | 120.0° | 117.5° |
| C10 | C08 | C09 | 59.8° | 60.0° |
| C10 | C08 | N07 | 112.5° | 117.5° |
| C10 | C08 | H081 | 117.6° | 117.5° |
| C08 | C10 | H102 | 120.0° | 117.5° |
| C08 | C10 | H101 | 120.0° | 117.6° |
| C09 | C08 | N07 | 116.0° | 117.5° |
| C09 | C08 | H081 | 117.7° | 117.5° |
| C08 | C09 | H092 | 120.0° | 117.5° |
| C08 | C09 | H091 | 120.0° | 117.5° |
| C08 | N07 | C05 | 119.7° | 120.0° |
| N07 | C08 | H081 | 119.3° | 115.5° |
| C08 | N07 | H071 | 120.1° | 120.0° |
| N07 | C05 | O06 | 122.4° | 120.0° |
| N07 | C05 | C04 | 115.4° | 120.0° |
| C05 | N07 | H071 | 120.1° | 120.0° |
| O06 | C05 | C04 | 122.1° | 120.0° |
| C05 | C04 | N03 | 122.7° | 126.5° |
| C05 | C04 | C11 | 128.0° | 126.5° |
| C04 | N03 | N02 | 106.5° | 110.0° |
| N03 | C04 | C11 | 109.0° | 107.0° |
| N03 | N02 | C01 | 124.0° | 124.8° |
| N03 | N02 | C12 | 110.7° | 110.2° |
| C04 | C11 | C24 | 127.3° | 127.2° |
| C04 | C11 | C12 | 106.6° | 105.5° |
| C01 | N02 | C12 | 125.2° | 125.0° |
| N02 | C01 | H012 | 109.5° | 109.5° |
| N02 | C01 | H011 | 109.5° | 109.5° |
| N02 | C01 | H013 | 109.5° | 109.4° |
| N02 | C12 | C11 | 107.2° | 107.2° |
| N02 | C12 | C13 | 125.9° | 126.4° |
| C24 | C11 | C12 | 126.1° | 127.2° |
| C11 | C24 | H243 | 109.5° | 109.5° |
| C11 | C24 | H242 | 109.5° | 109.5° |
| C11 | C24 | H241 | 109.4° | 109.5° |
| C11 | C12 | C13 | 126.9° | 126.4° |
| C12 | C13 | C14 | 114.7° | 109.5° |
| C12 | C13 | H132 | 108.2° | 109.5° |
| C12 | C13 | H131 | 108.1° | 109.4° |
| C13 | C14 | C15 | 122.0° | 120.4° |
| C13 | C14 | C19 | 118.0° | 120.4° |
| C14 | C13 | H132 | 108.2° | 109.5° |
| C14 | C13 | H131 | 108.2° | 109.5° |
| C14 | C15 | C16 | 117.3° | 118.4° |
| C15 | C14 | C19 | 120.0° | 119.2° |
| C14 | C15 | H151 | 121.3° | 120.8° |
| C15 | C16 | C17 | 119.0° | 119.2° |
| C16 | C15 | H151 | 121.4° | 120.8° |
| C15 | C16 | H161 | 120.5° | 120.4° |
| C14 | C19 | N18 | 121.1° | 120.8° |
| C14 | C19 | H191 | 119.4° | 119.6° |
| C16 | C17 | N18 | 122.1° | 120.8° |
| C16 | C17 | C20 | 120.0° | 119.6° |
| C17 | C16 | H161 | 120.5° | 120.4° |
| C19 | N18 | C17 | 120.4° | 121.7° |
| N18 | C19 | H191 | 119.5° | 119.6° |
| N18 | C17 | C20 | 117.9° | 119.6° |
| C17 | C20 | F21 | 109.0° | 109.5° |
| C17 | C20 | F23 | 108.5° | 109.5° |
| C17 | C20 | F22 | 109.2° | 109.5° |
| F21 | C20 | F23 | 110.0° | 109.4° |
| F21 | C20 | F22 | 110.5° | 109.5° |
| F23 | C20 | F22 | 109.6° | 109.5° |
| H012 | C01 | H011 | 109.4° | 109.5° |
| H012 | C01 | H013 | 109.4° | 109.4° |
| H011 | C01 | H013 | 109.5° | 109.5° |
| H092 | C09 | H091 | 109.5° | 115.5° |
| H102 | C10 | H101 | 109.4° | 115.5° |
| H132 | C13 | H131 | 109.4° | 109.5° |
| H243 | C24 | H242 | 109.5° | 109.5° |
| H243 | C24 | H241 | 109.5° | 109.4° |
| H242 | C24 | H241 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C09 | C10 | C08 | H102 | 109.5° | 107.5° |
| C09 | C10 | C08 | H101 | 109.5° | 107.5° |
| C10 | C09 | C08 | H092 | 109.5° | 107.5° |
| C10 | C09 | C08 | H091 | 109.5° | 107.6° |
| C09 | C10 | C08 | N07 | 107.9° | 107.5° |
| C09 | C10 | C08 | H081 | 107.6° | 107.6° |
| C10 | C09 | H092 | H091 | 144.6° | 145.8° |
| C09 | C10 | H102 | H101 | 144.8° | 145.7° |
| C10 | C08 | N07 | H081 | 143.8° | 145.6° |
| C10 | C08 | N07 | C05 | 120.0° | 136.3° |
| C08 | C10 | H102 | H101 | 144.8° | 145.7° |
| C10 | C08 | N07 | H071 | 60.1° | 43.8° |
| C09 | C08 | N07 | H081 | 150.0° | 145.8° |
| C09 | C08 | N07 | C05 | 53.7° | 155.1° |
| C08 | C09 | H092 | H091 | 144.6° | 145.6° |
| C09 | C08 | N07 | H071 | 126.3° | 24.8° |
| C08 | N07 | C05 | H071 | 180.0° | 179.9° |
| C08 | N07 | C05 | O06 | 0.8° | 0.0° |
| C08 | N07 | C05 | C04 | 177.2° | 180.0° |
| N07 | C08 | C09 | H092 | 148.4° | 0.1° |
| N07 | C08 | C09 | H091 | 7.5° | 145.0° |
| N07 | C08 | C10 | H102 | 1.5° | 145.0° |
| N07 | C08 | C10 | H101 | 142.6° | 0.0° |
| N07 | C05 | O06 | C04 | 176.2° | 180.0° |
| N07 | C05 | C04 | N03 | 4.8° | 0.3° |
| N07 | C05 | C04 | C11 | 169.6° | 180.0° |
| C05 | N07 | C08 | H081 | 96.2° | 9.3° |
| O06 | C05 | C04 | N03 | 178.8° | 179.6° |
| O06 | C05 | C04 | C11 | 6.8° | 0.0° |
| O06 | C05 | N07 | H071 | 179.2° | 179.9° |
| C05 | C04 | N03 | C11 | 175.3° | 179.7° |
| C05 | C04 | N03 | N02 | 176.5° | 179.8° |
| C05 | C04 | C11 | C24 | 4.5° | 0.1° |
| C05 | C04 | C11 | C12 | 176.9° | 180.0° |
| C04 | C05 | N07 | H071 | 2.8° | 0.0° |
| C04 | N03 | N02 | C01 | 178.5° | 179.8° |
| C04 | N03 | N02 | C12 | 0.0° | 0.5° |
| N03 | C04 | C11 | C24 | 179.5° | 179.8° |
| N03 | C04 | C11 | C12 | 1.9° | 0.3° |
| N02 | N03 | C04 | C11 | 1.2° | 0.5° |
| N03 | N02 | C01 | C12 | 178.3° | 179.7° |
| N03 | N02 | C12 | C11 | 1.2° | 0.3° |
| N03 | N02 | C12 | C13 | 179.2° | 179.7° |
| N03 | N02 | C01 | H012 | 0.0° | 89.8° |
| N03 | N02 | C01 | H011 | 120.0° | 30.3° |
| N03 | N02 | C01 | H013 | 120.0° | 150.3° |
| C04 | C11 | C12 | N02 | 1.9° | 0.0° |
| C04 | C11 | C24 | C12 | 178.3° | 180.0° |
| C04 | C11 | C12 | C13 | 179.9° | 180.0° |
| C04 | C11 | C24 | H243 | 90.9° | 90.0° |
| C04 | C11 | C24 | H242 | 149.1° | 149.9° |
| C04 | C11 | C24 | H241 | 29.1° | 29.9° |
| C01 | N02 | C12 | C11 | 179.7° | 180.0° |
| C01 | N02 | C12 | C13 | 2.3° | 0.1° |
| N02 | C01 | H012 | H011 | 120.0° | 120.1° |
| N02 | C01 | H012 | H013 | 120.0° | 119.9° |
| N02 | C01 | H011 | H013 | 120.0° | 120.0° |
| N02 | C12 | C11 | C24 | 179.6° | 180.0° |
| N02 | C12 | C11 | C13 | 178.0° | 180.0° |
| N02 | C12 | C13 | C14 | 91.2° | 90.0° |
| C12 | N02 | C01 | H012 | 178.3° | 89.9° |
| C12 | N02 | C01 | H011 | 58.3° | 150.0° |
| C12 | N02 | C01 | H013 | 61.7° | 29.9° |
| N02 | C12 | C13 | H132 | 148.0° | 150.0° |
| N02 | C12 | C13 | H131 | 29.6° | 29.9° |
| C24 | C11 | C12 | C13 | 1.6° | 0.0° |
| C11 | C24 | H243 | H242 | 120.0° | 120.1° |
| C11 | C24 | H243 | H241 | 120.0° | 120.0° |
| C11 | C24 | H242 | H241 | 120.0° | 120.0° |
| C11 | C12 | C13 | C14 | 91.2° | 90.0° |
| C11 | C12 | C13 | H132 | 29.6° | 30.0° |
| C11 | C12 | C13 | H131 | 148.1° | 150.0° |
| C12 | C11 | C24 | H243 | 90.8° | 90.0° |
| C12 | C11 | C24 | H242 | 29.1° | 30.0° |
| C12 | C11 | C24 | H241 | 149.1° | 150.0° |
| C12 | C13 | C14 | H132 | 120.8° | 120.0° |
| C12 | C13 | C14 | H131 | 120.8° | 120.0° |
| C12 | C13 | C14 | C15 | 2.2° | 89.7° |
| C12 | C13 | C14 | C19 | 179.2° | 90.0° |
| C12 | C13 | H132 | H131 | 117.6° | 120.0° |
| C13 | C14 | C15 | C19 | 178.6° | 179.7° |
| C13 | C14 | C15 | C16 | 179.0° | 180.0° |
| C13 | C14 | C19 | N18 | 178.9° | 179.7° |
| C14 | C13 | H132 | H131 | 117.6° | 120.0° |
| C13 | C14 | C15 | H151 | 1.0° | 0.0° |
| C13 | C14 | C19 | H191 | 1.1° | 0.1° |
| C14 | C15 | C16 | H151 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.5° | 0.1° |
| C15 | C14 | C19 | N18 | 0.2° | 0.5° |
| C15 | C14 | C13 | H132 | 118.5° | 150.3° |
| C15 | C14 | C13 | H131 | 123.0° | 30.2° |
| C14 | C15 | C16 | H161 | 179.4° | 180.0° |
| C15 | C14 | C19 | H191 | 179.7° | 179.7° |
| C16 | C15 | C14 | C19 | 0.4° | 0.3° |
| C15 | C16 | C17 | H161 | 180.0° | 180.0° |
| C15 | C16 | C17 | N18 | 0.4° | 0.0° |
| C15 | C16 | C17 | C20 | 179.9° | 180.0° |
| C14 | C19 | N18 | H191 | 180.0° | 179.8° |
| C14 | C19 | N18 | C17 | 0.1° | 0.6° |
| C19 | C14 | C13 | H132 | 60.1° | 30.0° |
| C19 | C14 | C13 | H131 | 58.4° | 150.0° |
| C19 | C14 | C15 | H151 | 179.6° | 179.8° |
| C16 | C17 | N18 | C19 | 0.2° | 0.3° |
| C16 | C17 | N18 | C20 | 179.7° | 180.0° |
| C16 | C17 | C20 | F21 | 32.4° | 150.0° |
| C16 | C17 | C20 | F23 | 87.4° | 90.1° |
| C16 | C17 | C20 | F22 | 153.1° | 29.9° |
| C17 | C16 | C15 | H151 | 179.5° | 180.0° |
| C19 | N18 | C17 | C20 | 179.9° | 179.7° |
| N18 | C17 | C20 | F21 | 147.3° | 29.9° |
| N18 | C17 | C20 | F23 | 92.9° | 90.0° |
| N18 | C17 | C20 | F22 | 26.6° | 150.0° |
| N18 | C17 | C16 | H161 | 179.5° | 180.0° |
| C17 | N18 | C19 | H191 | 179.8° | 179.7° |
| C17 | C20 | F21 | F23 | 118.9° | 120.0° |
| C17 | C20 | F21 | F22 | 120.0° | 120.1° |
| C17 | C20 | F23 | F22 | 119.2° | 120.0° |
| C20 | C17 | C16 | H161 | 0.1° | 0.0° |
| F21 | C20 | F23 | F22 | 121.7° | 120.0° |
| H012 | C01 | H011 | H013 | 119.9° | 119.9° |
| H081 | C08 | C09 | H092 | 2.0° | 145.0° |
| H081 | C08 | C09 | H091 | 143.0° | 0.1° |
| H081 | C08 | C10 | H102 | 142.9° | 0.1° |
| H081 | C08 | C10 | H101 | 1.9° | 144.9° |
| H081 | C08 | N07 | H071 | 83.7° | 170.6° |
| H092 | C09 | C10 | H102 | 141.0° | 145.0° |
| H092 | C09 | C10 | H101 | 0.1° | 0.0° |
| H091 | C09 | C10 | H102 | 0.1° | 0.0° |
| H091 | C09 | C10 | H101 | 141.0° | 145.0° |
| H151 | C15 | C16 | H161 | 0.6° | 0.0° |
| H243 | C24 | H242 | H241 | 120.0° | 119.9° |
