A1A53
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F12 | C09 | sing | 1.40Å | 1.37Å | |
| F10 | C09 | sing | 1.40Å | 1.37Å | |
| C09 | F11 | sing | 1.40Å | 1.37Å | |
| C09 | C08 | sing | 1.51Å | 1.53Å | |
| C08 | C07 | doub | 1.38Å | 1.40Å | Aromatic |
| C08 | N13 | sing | 1.32Å | 1.33Å | Aromatic |
| C01 | N02 | sing | 1.46Å | 1.47Å | |
| C07 | C06 | sing | 1.39Å | 1.40Å | Aromatic |
| N13 | C14 | doub | 1.32Å | 1.32Å | Aromatic |
| N26 | N02 | sing | 1.29Å | 1.39Å | Aromatic |
| N26 | C16 | doub | 1.31Å | 1.37Å | Aromatic |
| N02 | C03 | sing | 1.35Å | 1.33Å | Aromatic |
| C06 | C05 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | C05 | sing | 1.38Å | 1.40Å | Aromatic |
| O25 | C17 | doub | 1.22Å | 1.18Å | |
| C05 | C04 | sing | 1.51Å | 1.55Å | |
| C16 | C17 | sing | 1.47Å | 1.57Å | |
| C16 | C15 | sing | 1.47Å | 1.40Å | Aromatic |
| C03 | C04 | sing | 1.51Å | 1.55Å | |
| C03 | C15 | doub | 1.37Å | 1.41Å | Aromatic |
| C17 | N18 | sing | 1.35Å | 1.47Å | |
| C15 | C23 | sing | 1.47Å | 1.54Å | |
| N18 | C19 | sing | 1.46Å | 1.46Å | |
| N18 | C22 | sing | 1.37Å | 1.45Å | |
| C19 | C21 | sing | 1.53Å | 1.53Å | |
| C19 | C20 | sing | 1.53Å | 1.53Å | |
| C23 | C22 | doub | 1.34Å | 1.51Å | |
| C23 | C24 | sing | 1.51Å | 1.55Å | |
| C21 | C20 | sing | 1.53Å | 1.52Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C24 | H243 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F12 | C09 | F10 | 109.7° | 109.5° |
| F12 | C09 | F11 | 109.9° | 109.5° |
| F12 | C09 | C08 | 109.8° | 109.4° |
| F10 | C09 | F11 | 109.5° | 109.5° |
| F10 | C09 | C08 | 109.2° | 109.4° |
| F11 | C09 | C08 | 108.7° | 109.5° |
| C09 | C08 | C07 | 120.0° | 119.6° |
| C09 | C08 | N13 | 119.1° | 119.6° |
| C07 | C08 | N13 | 120.8° | 120.8° |
| C08 | C07 | C06 | 119.6° | 119.1° |
| C08 | C07 | H071 | 120.2° | 120.4° |
| C08 | N13 | C14 | 121.8° | 121.7° |
| C01 | N02 | N26 | 125.2° | 124.1° |
| C01 | N02 | C03 | 124.8° | 124.1° |
| N02 | C01 | H012 | 109.5° | 109.5° |
| N02 | C01 | H011 | 109.5° | 109.5° |
| N02 | C01 | H013 | 109.5° | 109.5° |
| C07 | C06 | C05 | 117.3° | 118.4° |
| C07 | C06 | H061 | 121.4° | 120.8° |
| C06 | C07 | H071 | 120.2° | 120.5° |
| N13 | C14 | C05 | 120.2° | 120.8° |
| N13 | C14 | H141 | 119.9° | 119.5° |
| N02 | N26 | C16 | 107.6° | 110.8° |
| N26 | N02 | C03 | 110.0° | 111.8° |
| N26 | C16 | C17 | 132.0° | 136.6° |
| N26 | C16 | C15 | 107.7° | 106.0° |
| N02 | C03 | C04 | 125.7° | 126.6° |
| N02 | C03 | C15 | 107.5° | 106.8° |
| C06 | C05 | C14 | 120.3° | 119.1° |
| C06 | C05 | C04 | 120.6° | 120.4° |
| C05 | C06 | H061 | 121.4° | 120.8° |
| C14 | C05 | C04 | 119.0° | 120.4° |
| C05 | C14 | H141 | 119.9° | 119.7° |
| O25 | C17 | C16 | 120.0° | 120.5° |
| O25 | C17 | N18 | 119.8° | 120.4° |
| C05 | C04 | C03 | 113.2° | 109.5° |
| C05 | C04 | H041 | 108.5° | 109.4° |
| C05 | C04 | H042 | 108.5° | 109.4° |
| C17 | C16 | C15 | 120.3° | 117.4° |
| C16 | C17 | N18 | 120.2° | 119.2° |
| C16 | C15 | C03 | 107.2° | 104.7° |
| C16 | C15 | C23 | 119.2° | 118.0° |
| C04 | C03 | C15 | 126.8° | 126.6° |
| C03 | C04 | H041 | 108.5° | 109.5° |
| C03 | C04 | H042 | 108.5° | 109.5° |
| C03 | C15 | C23 | 133.6° | 137.3° |
| C17 | N18 | C19 | 121.0° | 118.5° |
| C17 | N18 | C22 | 119.8° | 123.1° |
| C15 | C23 | C22 | 120.2° | 119.3° |
| C15 | C23 | C24 | 121.4° | 120.3° |
| C19 | N18 | C22 | 119.2° | 118.4° |
| N18 | C19 | C21 | 120.9° | 117.5° |
| N18 | C19 | C20 | 136.8° | 117.5° |
| N18 | C19 | H191 | 110.1° | 115.6° |
| N18 | C22 | C23 | 120.2° | 123.1° |
| N18 | C22 | H221 | 119.9° | 118.5° |
| C21 | C19 | C20 | 59.7° | 60.0° |
| C19 | C21 | C20 | 60.2° | 60.0° |
| C21 | C19 | H191 | 109.1° | 117.5° |
| C19 | C21 | H211 | 120.0° | 117.5° |
| C19 | C21 | H212 | 120.0° | 117.5° |
| C19 | C20 | C21 | 60.1° | 60.0° |
| C20 | C19 | H191 | 109.1° | 117.5° |
| C19 | C20 | H201 | 120.0° | 117.5° |
| C19 | C20 | H202 | 120.0° | 117.5° |
| C22 | C23 | C24 | 118.4° | 120.4° |
| C23 | C22 | H221 | 119.9° | 118.5° |
| C23 | C24 | H241 | 109.5° | 109.4° |
| C23 | C24 | H242 | 109.5° | 109.4° |
| C23 | C24 | H243 | 109.5° | 109.5° |
| C21 | C20 | H201 | 120.0° | 117.5° |
| C21 | C20 | H202 | 120.0° | 117.5° |
| C20 | C21 | H211 | 120.0° | 117.5° |
| C20 | C21 | H212 | 120.0° | 117.5° |
| H012 | C01 | H011 | 109.4° | 109.5° |
| H012 | C01 | H013 | 109.4° | 109.4° |
| H011 | C01 | H013 | 109.5° | 109.5° |
| H041 | C04 | H042 | 109.5° | 109.5° |
| H201 | C20 | H202 | 109.5° | 115.5° |
| H211 | C21 | H212 | 109.4° | 115.6° |
| H241 | C24 | H242 | 109.5° | 109.5° |
| H241 | C24 | H243 | 109.5° | 109.5° |
| H242 | C24 | H243 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F12 | C09 | F10 | F11 | 120.7° | 120.1° |
| F12 | C09 | F10 | C08 | 120.4° | 119.9° |
| F12 | C09 | F11 | C08 | 120.2° | 120.0° |
| F12 | C09 | C08 | C07 | 55.1° | 150.0° |
| F12 | C09 | C08 | N13 | 125.1° | 30.1° |
| F10 | C09 | F11 | C08 | 119.2° | 120.0° |
| F10 | C09 | C08 | C07 | 175.5° | 30.1° |
| F10 | C09 | C08 | N13 | 4.8° | 150.0° |
| F11 | C09 | C08 | C07 | 65.1° | 90.0° |
| F11 | C09 | C08 | N13 | 114.6° | 89.9° |
| C09 | C08 | C07 | N13 | 179.7° | 179.9° |
| C09 | C08 | C07 | C06 | 179.8° | 180.0° |
| C09 | C08 | N13 | C14 | 179.9° | 179.7° |
| C09 | C08 | C07 | H071 | 0.2° | 0.0° |
| C08 | C07 | C06 | H071 | 180.0° | 180.0° |
| C07 | C08 | N13 | C14 | 0.2° | 0.2° |
| C08 | C07 | C06 | C05 | 0.3° | 0.0° |
| C08 | C07 | C06 | H061 | 179.7° | 179.9° |
| N13 | C08 | C07 | C06 | 0.1° | 0.0° |
| C08 | N13 | C14 | C05 | 0.1° | 0.5° |
| N13 | C08 | C07 | H071 | 179.9° | 180.0° |
| C08 | N13 | C14 | H141 | 179.8° | 179.8° |
| C01 | N02 | N26 | C03 | 179.7° | 179.9° |
| C01 | N02 | N26 | C16 | 180.0° | 179.9° |
| C01 | N02 | C03 | C04 | 1.0° | 0.0° |
| C01 | N02 | C03 | C15 | 179.7° | 180.0° |
| N02 | C01 | H012 | H011 | 120.0° | 120.0° |
| N02 | C01 | H012 | H013 | 120.0° | 120.0° |
| N02 | C01 | H011 | H013 | 120.0° | 120.0° |
| C07 | C06 | C05 | H061 | 180.0° | 180.0° |
| C07 | C06 | C05 | C14 | 0.6° | 0.2° |
| C07 | C06 | C05 | C04 | 179.3° | 180.0° |
| N13 | C14 | C05 | C06 | 0.6° | 0.5° |
| N13 | C14 | C05 | H141 | 180.0° | 179.7° |
| N13 | C14 | C05 | C04 | 179.2° | 179.7° |
| N02 | N26 | C16 | C17 | 179.9° | 180.0° |
| N02 | N26 | C16 | C15 | 0.1° | 0.3° |
| N26 | N02 | C03 | C04 | 179.3° | 179.9° |
| N26 | N02 | C03 | C15 | 0.6° | 0.1° |
| N26 | N02 | C01 | H012 | 0.0° | 90.2° |
| N26 | N02 | C01 | H011 | 120.0° | 29.9° |
| N26 | N02 | C01 | H013 | 120.0° | 149.8° |
| C16 | N26 | N02 | C03 | 0.3° | 0.2° |
| N26 | C16 | C17 | O25 | 0.1° | 0.3° |
| N26 | C16 | C17 | C15 | 179.7° | 179.7° |
| N26 | C16 | C15 | C03 | 0.5° | 0.2° |
| N26 | C16 | C17 | N18 | 180.0° | 179.7° |
| N26 | C16 | C15 | C23 | 180.0° | 179.8° |
| N02 | C03 | C04 | C05 | 64.9° | 86.5° |
| N02 | C03 | C15 | C16 | 0.6° | 0.1° |
| N02 | C03 | C04 | C15 | 178.4° | 179.9° |
| N02 | C03 | C15 | C23 | 179.9° | 179.9° |
| C03 | N02 | C01 | H012 | 179.6° | 90.0° |
| C03 | N02 | C01 | H011 | 60.4° | 150.0° |
| C03 | N02 | C01 | H013 | 59.7° | 30.0° |
| N02 | C03 | C04 | H041 | 174.5° | 153.5° |
| N02 | C03 | C04 | H042 | 55.6° | 33.4° |
| C06 | C05 | C14 | C04 | 178.7° | 179.8° |
| C06 | C05 | C04 | C03 | 50.8° | 87.3° |
| C06 | C05 | C04 | H041 | 69.8° | 32.7° |
| C06 | C05 | C04 | H042 | 171.3° | 152.7° |
| C05 | C06 | C07 | H071 | 179.7° | 180.0° |
| C06 | C05 | C14 | H141 | 179.4° | 179.8° |
| C14 | C05 | C04 | C03 | 130.6° | 92.9° |
| C14 | C05 | C04 | H041 | 108.9° | 147.1° |
| C14 | C05 | C04 | H042 | 10.0° | 27.1° |
| C14 | C05 | C06 | H061 | 179.4° | 179.8° |
| O25 | C17 | C16 | N18 | 179.9° | 180.0° |
| O25 | C17 | C16 | C15 | 179.9° | 180.0° |
| O25 | C17 | N18 | C19 | 0.7° | 0.0° |
| O25 | C17 | N18 | C22 | 179.9° | 180.0° |
| C05 | C04 | C03 | H041 | 120.6° | 120.0° |
| C05 | C04 | C03 | H042 | 120.5° | 120.0° |
| C05 | C04 | C03 | C15 | 116.6° | 93.4° |
| C05 | C04 | H041 | H042 | 118.3° | 120.0° |
| C04 | C05 | C06 | H061 | 0.7° | 0.0° |
| C04 | C05 | C14 | H141 | 0.7° | 0.0° |
| C17 | C16 | C15 | C03 | 179.7° | 180.0° |
| C17 | C16 | C15 | C23 | 0.2° | 0.0° |
| C16 | C17 | N18 | C19 | 179.5° | 180.0° |
| C16 | C17 | N18 | C22 | 0.2° | 0.0° |
| C16 | C15 | C03 | C04 | 179.3° | 180.0° |
| C16 | C15 | C03 | C23 | 179.5° | 180.0° |
| C15 | C16 | C17 | N18 | 0.3° | 0.0° |
| C16 | C15 | C23 | C22 | 0.1° | 0.0° |
| C16 | C15 | C23 | C24 | 179.9° | 180.0° |
| C04 | C03 | C15 | C23 | 1.2° | 0.1° |
| C03 | C04 | H041 | H042 | 118.3° | 120.1° |
| C03 | C15 | C23 | C22 | 179.5° | 180.0° |
| C03 | C15 | C23 | C24 | 0.5° | 0.1° |
| C15 | C03 | C04 | H041 | 3.9° | 26.6° |
| C15 | C03 | C04 | H042 | 122.8° | 146.6° |
| C17 | N18 | C19 | C22 | 179.2° | 180.0° |
| C17 | N18 | C19 | C21 | 86.5° | 125.6° |
| C17 | N18 | C19 | C20 | 163.6° | 165.7° |
| C17 | N18 | C22 | C23 | 0.2° | 0.0° |
| C17 | N18 | C19 | H191 | 42.2° | 20.0° |
| C17 | N18 | C22 | H221 | 179.9° | 180.0° |
| C15 | C23 | C22 | N18 | 0.1° | 0.0° |
| C15 | C23 | C22 | C24 | 180.0° | 180.0° |
| C15 | C23 | C22 | H221 | 180.0° | 180.0° |
| C15 | C23 | C24 | H241 | 180.0° | 95.7° |
| C15 | C23 | C24 | H242 | 60.0° | 144.3° |
| C15 | C23 | C24 | H243 | 60.0° | 24.3° |
| N18 | C19 | C21 | C20 | 129.4° | 107.5° |
| N18 | C19 | C21 | H191 | 129.1° | 145.0° |
| N18 | C19 | C20 | H191 | 154.3° | 145.1° |
| C19 | N18 | C22 | C23 | 179.4° | 180.0° |
| N18 | C19 | C20 | H201 | 146.3° | 145.0° |
| N18 | C19 | C20 | H202 | 5.3° | 0.1° |
| N18 | C19 | C21 | H211 | 19.9° | 0.0° |
| N18 | C19 | C21 | H212 | 121.1° | 145.0° |
| C19 | N18 | C22 | H221 | 0.6° | 0.0° |
| C22 | N18 | C19 | C21 | 92.8° | 54.3° |
| C22 | N18 | C19 | C20 | 15.6° | 14.3° |
| N18 | C22 | C23 | H221 | 180.0° | 180.0° |
| N18 | C22 | C23 | C24 | 179.9° | 180.0° |
| C22 | N18 | C19 | H191 | 138.5° | 160.0° |
| C21 | C19 | C20 | H191 | 101.5° | 107.5° |
| C19 | C21 | C20 | H211 | 109.6° | 107.5° |
| C19 | C21 | C20 | H212 | 109.6° | 107.5° |
| C21 | C19 | C20 | H201 | 109.5° | 107.5° |
| C21 | C19 | C20 | H202 | 109.5° | 107.5° |
| C19 | C21 | H211 | H212 | 144.6° | 145.7° |
| C19 | C20 | H201 | H202 | 144.7° | 145.7° |
| C22 | C23 | C24 | H241 | 0.0° | 84.3° |
| C22 | C23 | C24 | H242 | 120.0° | 35.7° |
| C22 | C23 | C24 | H243 | 120.0° | 155.7° |
| C24 | C23 | C22 | H221 | 0.0° | 0.1° |
| C23 | C24 | H241 | H242 | 120.0° | 120.0° |
| C23 | C24 | H241 | H243 | 120.0° | 120.0° |
| C23 | C24 | H242 | H243 | 120.0° | 120.0° |
| C21 | C20 | H201 | H202 | 144.7° | 145.7° |
| C20 | C21 | H211 | H212 | 144.6° | 145.7° |
| H012 | C01 | H011 | H013 | 120.0° | 120.0° |
| H061 | C06 | C07 | H071 | 0.3° | 0.1° |
| H191 | C19 | C20 | H201 | 8.0° | 0.0° |
| H191 | C19 | C20 | H202 | 149.0° | 145.0° |
| H191 | C19 | C21 | H211 | 149.0° | 145.0° |
| H191 | C19 | C21 | H212 | 8.1° | 0.0° |
| H201 | C20 | C21 | H211 | 141.0° | 145.0° |
| H201 | C20 | C21 | H212 | 0.1° | 0.1° |
| H202 | C20 | C21 | H211 | 0.1° | 0.0° |
| H202 | C20 | C21 | H212 | 140.9° | 145.0° |
| H241 | C24 | H242 | H243 | 120.0° | 120.0° |
