A1A5P
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C24 | C23 | sing | 1.51Å | 1.54Å | |
| C20 | C21 | sing | 1.53Å | 1.53Å | |
| C20 | C19 | sing | 1.53Å | 1.53Å | |
| C21 | C19 | sing | 1.53Å | 1.53Å | |
| C22 | C23 | doub | 1.34Å | 1.51Å | |
| C22 | N18 | sing | 1.37Å | 1.45Å | |
| C23 | C15 | sing | 1.46Å | 1.54Å | |
| C19 | N18 | sing | 1.47Å | 1.46Å | |
| N18 | C17 | sing | 1.35Å | 1.47Å | |
| C04 | C03 | sing | 1.51Å | 1.55Å | |
| C04 | C05 | sing | 1.51Å | 1.55Å | |
| C15 | C03 | doub | 1.37Å | 1.42Å | Aromatic |
| C15 | C16 | sing | 1.47Å | 1.40Å | Aromatic |
| C03 | N02 | sing | 1.35Å | 1.34Å | Aromatic |
| C17 | C16 | sing | 1.47Å | 1.57Å | |
| C17 | O25 | doub | 1.22Å | 1.19Å | |
| C16 | N26 | doub | 1.31Å | 1.37Å | Aromatic |
| C05 | C06 | doub | 1.38Å | 1.40Å | Aromatic |
| C05 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C06 | C07 | sing | 1.38Å | 1.39Å | Aromatic |
| N02 | N26 | sing | 1.29Å | 1.39Å | Aromatic |
| N02 | C01 | sing | 1.47Å | 1.47Å | |
| C14 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C07 | C08 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C08 | sing | 1.38Å | 1.40Å | Aromatic |
| C08 | C09 | sing | 1.51Å | 1.53Å | |
| F12 | C09 | sing | 1.40Å | 1.37Å | |
| C09 | F11 | sing | 1.40Å | 1.37Å | |
| C09 | F10 | sing | 1.40Å | 1.37Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | 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 | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H243 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C24 | C23 | C22 | 118.5° | 120.4° |
| C24 | C23 | C15 | 121.5° | 120.4° |
| C23 | C24 | H241 | 109.5° | 109.5° |
| C23 | C24 | H243 | 109.4° | 109.4° |
| C23 | C24 | H242 | 109.5° | 109.5° |
| C21 | C20 | C19 | 60.0° | 60.0° |
| C20 | C21 | C19 | 60.1° | 60.0° |
| C21 | C20 | H202 | 120.0° | 117.5° |
| C21 | C20 | H201 | 120.0° | 117.5° |
| C20 | C21 | H212 | 120.0° | 117.5° |
| C20 | C21 | H211 | 120.0° | 117.5° |
| C20 | C19 | C21 | 59.9° | 60.0° |
| C20 | C19 | N18 | 136.9° | 117.5° |
| C20 | C19 | H191 | 109.1° | 117.5° |
| C19 | C20 | H202 | 120.0° | 117.5° |
| C19 | C20 | H201 | 120.0° | 117.5° |
| C21 | C19 | N18 | 121.0° | 117.5° |
| C21 | C19 | H191 | 109.1° | 117.5° |
| C19 | C21 | H212 | 120.0° | 117.5° |
| C19 | C21 | H211 | 120.0° | 117.5° |
| C23 | C22 | N18 | 120.2° | 123.1° |
| C22 | C23 | C15 | 120.1° | 119.2° |
| C23 | C22 | H221 | 119.9° | 118.4° |
| C22 | N18 | C19 | 119.4° | 118.5° |
| C22 | N18 | C17 | 120.0° | 123.1° |
| N18 | C22 | H221 | 119.9° | 118.5° |
| C23 | C15 | C03 | 133.7° | 137.3° |
| C23 | C15 | C16 | 119.2° | 118.1° |
| C19 | N18 | C17 | 120.6° | 118.4° |
| N18 | C19 | H191 | 110.0° | 115.6° |
| N18 | C17 | C16 | 120.1° | 119.1° |
| N18 | C17 | O25 | 119.8° | 120.4° |
| C03 | C04 | C05 | 111.7° | 109.5° |
| C04 | C03 | C15 | 127.2° | 126.6° |
| C04 | C03 | N02 | 125.3° | 126.6° |
| C03 | C04 | H041 | 108.9° | 109.4° |
| C03 | C04 | H042 | 108.9° | 109.5° |
| C04 | C05 | C06 | 119.1° | 120.0° |
| C04 | C05 | C14 | 120.5° | 120.0° |
| C05 | C04 | H041 | 108.9° | 109.5° |
| C05 | C04 | H042 | 108.9° | 109.5° |
| C03 | C15 | C16 | 107.1° | 104.7° |
| C15 | C03 | N02 | 107.5° | 106.8° |
| C15 | C16 | C17 | 120.5° | 117.4° |
| C15 | C16 | N26 | 107.8° | 106.0° |
| C03 | N02 | N26 | 110.0° | 111.8° |
| C03 | N02 | C01 | 125.0° | 124.1° |
| C16 | C17 | O25 | 120.1° | 120.4° |
| C17 | C16 | N26 | 131.7° | 136.6° |
| C16 | N26 | N02 | 107.6° | 110.7° |
| C06 | C05 | C14 | 120.4° | 120.0° |
| C05 | C06 | C07 | 120.0° | 120.0° |
| C05 | C06 | H061 | 120.0° | 120.0° |
| C05 | C14 | C13 | 119.6° | 120.0° |
| C05 | C14 | H141 | 120.2° | 120.0° |
| C06 | C07 | C08 | 119.7° | 120.1° |
| C07 | C06 | H061 | 120.0° | 120.0° |
| C06 | C07 | H071 | 120.2° | 120.0° |
| N26 | N02 | C01 | 125.0° | 124.1° |
| N02 | C01 | H013 | 109.5° | 109.4° |
| N02 | C01 | H011 | 109.5° | 109.4° |
| N02 | C01 | H012 | 109.5° | 109.5° |
| C14 | C13 | C08 | 119.8° | 120.0° |
| C14 | C13 | H131 | 120.1° | 120.0° |
| C13 | C14 | H141 | 120.2° | 120.0° |
| C07 | C08 | C13 | 120.6° | 119.9° |
| C07 | C08 | C09 | 119.5° | 120.0° |
| C08 | C07 | H071 | 120.2° | 120.0° |
| C13 | C08 | C09 | 119.9° | 120.0° |
| C08 | C13 | H131 | 120.1° | 119.9° |
| C08 | C09 | F12 | 108.4° | 109.5° |
| C08 | C09 | F11 | 109.4° | 109.5° |
| C08 | C09 | F10 | 109.4° | 109.5° |
| F12 | C09 | F11 | 109.9° | 109.4° |
| F12 | C09 | F10 | 109.9° | 109.5° |
| F11 | C09 | F10 | 109.9° | 109.5° |
| H013 | C01 | H011 | 109.4° | 109.5° |
| H013 | C01 | H012 | 109.5° | 109.5° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H041 | C04 | H042 | 109.4° | 109.5° |
| H202 | C20 | H201 | 109.5° | 115.5° |
| H212 | C21 | H211 | 109.5° | 115.6° |
| H241 | C24 | H243 | 109.5° | 109.5° |
| H241 | C24 | H242 | 109.4° | 109.5° |
| H243 | C24 | H242 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C24 | C23 | C22 | C15 | 180.0° | 179.9° |
| C24 | C23 | C22 | N18 | 179.9° | 180.0° |
| C24 | C23 | C15 | C03 | 0.3° | 0.0° |
| C24 | C23 | C15 | C16 | 179.9° | 180.0° |
| C24 | C23 | C22 | H221 | 0.1° | 0.1° |
| C23 | C24 | H241 | H243 | 120.0° | 120.0° |
| C23 | C24 | H241 | H242 | 120.0° | 120.0° |
| C23 | C24 | H243 | H242 | 120.0° | 119.9° |
| C21 | C20 | C19 | H202 | 109.5° | 107.5° |
| C21 | C20 | C19 | H201 | 109.5° | 107.5° |
| C20 | C21 | C19 | H212 | 109.5° | 107.5° |
| C20 | C21 | C19 | H211 | 109.5° | 107.5° |
| C21 | C20 | C19 | N18 | 104.6° | 107.5° |
| C21 | C20 | C19 | H191 | 101.5° | 107.5° |
| C21 | C20 | H202 | H201 | 144.7° | 145.7° |
| C20 | C21 | H212 | H211 | 144.7° | 145.7° |
| C20 | C19 | N18 | C22 | 6.6° | 54.3° |
| C20 | C19 | N18 | H191 | 153.7° | 145.7° |
| C20 | C19 | N18 | C17 | 172.9° | 125.7° |
| C19 | C20 | H202 | H201 | 144.8° | 145.7° |
| C21 | C19 | N18 | C22 | 84.2° | 14.4° |
| C21 | C19 | N18 | H191 | 128.7° | 145.7° |
| C21 | C19 | N18 | C17 | 95.3° | 165.7° |
| C19 | C21 | H212 | H211 | 144.7° | 145.7° |
| C23 | C22 | N18 | H221 | 180.0° | 179.9° |
| C23 | C22 | N18 | C19 | 179.6° | 179.9° |
| C23 | C22 | N18 | C17 | 0.1° | 0.0° |
| C22 | C23 | C15 | C03 | 179.7° | 179.9° |
| C22 | C23 | C15 | C16 | 0.1° | 0.1° |
| C22 | C23 | C24 | H241 | 180.0° | 5.2° |
| C22 | C23 | C24 | H243 | 60.0° | 114.9° |
| C22 | C23 | C24 | H242 | 60.0° | 125.2° |
| N18 | C22 | C23 | C15 | 0.0° | 0.0° |
| C22 | N18 | C19 | C17 | 179.5° | 180.0° |
| C22 | N18 | C17 | C16 | 0.2° | 0.0° |
| C22 | N18 | C17 | O25 | 179.9° | 180.0° |
| C22 | N18 | C19 | H191 | 147.1° | 160.1° |
| C23 | C15 | C03 | C04 | 0.8° | 0.2° |
| C23 | C15 | C03 | C16 | 179.7° | 180.0° |
| C23 | C15 | C03 | N02 | 180.0° | 180.0° |
| C23 | C15 | C16 | C17 | 0.1° | 0.1° |
| C23 | C15 | C16 | N26 | 179.9° | 180.0° |
| C15 | C23 | C22 | H221 | 180.0° | 180.0° |
| C15 | C23 | C24 | H241 | 0.0° | 174.7° |
| C15 | C23 | C24 | H243 | 120.0° | 65.2° |
| C15 | C23 | C24 | H242 | 119.9° | 54.7° |
| C19 | N18 | C17 | C16 | 179.6° | 179.9° |
| C19 | N18 | C17 | O25 | 0.5° | 0.0° |
| N18 | C19 | C20 | H202 | 4.9° | 145.0° |
| N18 | C19 | C20 | H201 | 146.0° | 0.0° |
| N18 | C19 | C21 | H212 | 121.0° | 0.0° |
| N18 | C19 | C21 | H211 | 19.9° | 145.0° |
| C19 | N18 | C22 | H221 | 0.4° | 0.0° |
| N18 | C17 | C16 | C15 | 0.2° | 0.0° |
| N18 | C17 | C16 | O25 | 179.9° | 180.0° |
| N18 | C17 | C16 | N26 | 179.9° | 179.9° |
| C17 | N18 | C19 | H191 | 33.4° | 20.0° |
| C17 | N18 | C22 | H221 | 179.9° | 179.9° |
| C03 | C04 | C05 | H041 | 120.4° | 120.0° |
| C03 | C04 | C05 | H042 | 120.4° | 120.0° |
| C04 | C03 | C15 | N02 | 179.2° | 179.8° |
| C04 | C03 | C15 | C16 | 179.5° | 179.8° |
| C03 | C04 | C05 | C06 | 144.6° | 89.8° |
| C03 | C04 | C05 | C14 | 36.2° | 90.5° |
| C04 | C03 | N02 | N26 | 179.4° | 179.8° |
| C04 | C03 | N02 | C01 | 0.7° | 0.1° |
| C03 | C04 | H041 | H042 | 118.9° | 120.0° |
| C05 | C04 | C03 | C15 | 114.9° | 96.6° |
| C05 | C04 | C03 | N02 | 66.1° | 83.6° |
| C04 | C05 | C06 | C14 | 179.2° | 179.7° |
| C04 | C05 | C06 | C07 | 179.5° | 180.0° |
| C04 | C05 | C14 | C13 | 179.5° | 179.8° |
| C05 | C04 | H041 | H042 | 119.0° | 120.0° |
| C04 | C05 | C06 | H061 | 0.5° | 0.0° |
| C04 | C05 | C14 | H141 | 0.5° | 0.0° |
| C03 | C15 | C16 | C17 | 179.9° | 179.9° |
| C03 | C15 | C16 | N26 | 0.3° | 0.0° |
| C15 | C03 | N02 | N26 | 0.2° | 0.1° |
| C15 | C03 | N02 | C01 | 179.9° | 179.7° |
| C15 | C03 | C04 | H041 | 124.7° | 143.4° |
| C15 | C03 | C04 | H042 | 5.4° | 23.4° |
| C16 | C15 | C03 | N02 | 0.3° | 0.0° |
| C15 | C16 | C17 | N26 | 179.7° | 179.9° |
| C15 | C16 | C17 | O25 | 179.9° | 180.0° |
| C15 | C16 | N26 | N02 | 0.2° | 0.1° |
| C03 | N02 | N26 | C16 | 0.0° | 0.1° |
| C03 | N02 | N26 | C01 | 179.9° | 179.7° |
| C03 | N02 | C01 | H013 | 179.9° | 90.1° |
| C03 | N02 | C01 | H011 | 60.1° | 150.0° |
| C03 | N02 | C01 | H012 | 59.8° | 30.0° |
| N02 | C03 | C04 | H041 | 54.3° | 36.4° |
| N02 | C03 | C04 | H042 | 173.6° | 156.4° |
| C17 | C16 | N26 | N02 | 180.0° | 179.9° |
| O25 | C17 | C16 | N26 | 0.2° | 0.1° |
| C16 | N26 | N02 | C01 | 179.9° | 179.8° |
| C05 | C06 | C07 | H061 | 180.0° | 180.0° |
| C06 | C05 | C14 | C13 | 0.3° | 0.5° |
| C05 | C06 | C07 | C08 | 0.1° | 0.0° |
| C06 | C05 | C04 | H041 | 24.3° | 30.1° |
| C06 | C05 | C04 | H042 | 95.0° | 150.1° |
| C05 | C06 | C07 | H071 | 179.8° | 179.9° |
| C06 | C05 | C14 | H141 | 179.7° | 179.7° |
| C14 | C05 | C06 | C07 | 0.4° | 0.3° |
| C05 | C14 | C13 | H141 | 180.0° | 179.8° |
| C05 | C14 | C13 | C08 | 0.1° | 0.4° |
| C14 | C05 | C04 | H041 | 156.6° | 149.6° |
| C14 | C05 | C04 | H042 | 84.1° | 29.6° |
| C14 | C05 | C06 | H061 | 179.6° | 179.7° |
| C05 | C14 | C13 | H131 | 179.9° | 179.8° |
| C06 | C07 | C08 | H071 | 180.0° | 180.0° |
| C06 | C07 | C08 | C13 | 0.1° | 0.1° |
| C06 | C07 | C08 | C09 | 180.0° | 180.0° |
| N26 | N02 | C01 | H013 | 0.0° | 90.3° |
| N26 | N02 | C01 | H011 | 120.0° | 29.7° |
| N26 | N02 | C01 | H012 | 120.0° | 149.7° |
| N02 | C01 | H013 | H011 | 120.0° | 119.9° |
| N02 | C01 | H013 | H012 | 120.0° | 120.0° |
| N02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C14 | C13 | C08 | C07 | 0.2° | 0.1° |
| C14 | C13 | C08 | H131 | 180.0° | 179.9° |
| C14 | C13 | C08 | C09 | 180.0° | 179.8° |
| C07 | C08 | C13 | C09 | 179.9° | 180.0° |
| C07 | C08 | C09 | F12 | 113.1° | 150.0° |
| C07 | C08 | C09 | F11 | 6.7° | 90.0° |
| C07 | C08 | C09 | F10 | 127.1° | 30.0° |
| C08 | C07 | C06 | H061 | 179.9° | 180.0° |
| C07 | C08 | C13 | H131 | 179.8° | 180.0° |
| C13 | C08 | C09 | F12 | 66.8° | 30.0° |
| C13 | C08 | C09 | F11 | 173.4° | 90.0° |
| C13 | C08 | C09 | F10 | 53.0° | 150.0° |
| C13 | C08 | C07 | H071 | 179.9° | 180.0° |
| C08 | C13 | C14 | H141 | 179.9° | 179.8° |
| C08 | C09 | F12 | F11 | 119.5° | 120.0° |
| C08 | C09 | F12 | F10 | 119.5° | 120.0° |
| C08 | C09 | F11 | F10 | 120.1° | 120.0° |
| C09 | C08 | C07 | H071 | 0.0° | 0.0° |
| C09 | C08 | C13 | H131 | 0.1° | 0.0° |
| F12 | C09 | F11 | F10 | 121.0° | 120.0° |
| H013 | C01 | H011 | H012 | 120.0° | 120.1° |
| H061 | C06 | C07 | H071 | 0.2° | 0.0° |
| H131 | C13 | C14 | H141 | 0.1° | 0.1° |
| H191 | C19 | C20 | H202 | 149.0° | 0.0° |
| H191 | C19 | C20 | H201 | 7.9° | 145.0° |
| H191 | C19 | C21 | H212 | 8.0° | 145.1° |
| H191 | C19 | C21 | H211 | 149.0° | 0.0° |
| H202 | C20 | C21 | H212 | 141.0° | 145.0° |
| H202 | C20 | C21 | H211 | 0.0° | 0.0° |
| H201 | C20 | C21 | H212 | 0.1° | 0.0° |
| H201 | C20 | C21 | H211 | 141.0° | 145.0° |
| H241 | C24 | H243 | H242 | 120.0° | 120.0° |
