A1A5Q
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C10 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C29 | C27 | sing | 1.53Å | 1.53Å | |
| C29 | C28 | sing | 1.53Å | 1.53Å | |
| C10 | C12 | sing | 1.53Å | 1.54Å | |
| C10 | C09 | sing | 1.51Å | 1.53Å | |
| N08 | C09 | doub | 1.30Å | 1.46Å | |
| N08 | N07 | sing | 1.39Å | 1.43Å | |
| C09 | C13 | sing | 1.46Å | 1.54Å | |
| C27 | C28 | sing | 1.53Å | 1.53Å | |
| C27 | N07 | sing | 1.47Å | 1.46Å | |
| N07 | C05 | sing | 1.35Å | 1.47Å | |
| C13 | C14 | doub | 1.37Å | 1.44Å | Aromatic |
| C13 | C04 | sing | 1.47Å | 1.36Å | Aromatic |
| C15 | C14 | sing | 1.51Å | 1.55Å | |
| C15 | C16 | sing | 1.51Å | 1.56Å | |
| C05 | C04 | sing | 1.47Å | 1.54Å | |
| C05 | O06 | doub | 1.22Å | 1.19Å | |
| C14 | N02 | sing | 1.35Å | 1.32Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C04 | N03 | doub | 1.31Å | 1.37Å | Aromatic |
| C16 | C22 | sing | 1.38Å | 1.40Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| N02 | N03 | sing | 1.29Å | 1.37Å | Aromatic |
| N02 | C01 | sing | 1.47Å | 1.47Å | |
| C22 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
| C19 | C20 | sing | 1.39Å | 1.40Å | Aromatic |
| C19 | C23 | sing | 1.51Å | 1.54Å | |
| C20 | F21 | sing | 1.35Å | 1.37Å | |
| F24 | C23 | sing | 1.40Å | 1.37Å | |
| F26 | C23 | sing | 1.40Å | 1.37Å | |
| C23 | F25 | sing | 1.40Å | 1.37Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C27 | H271 | sing | 1.09Å | 1.10Å | |
| C28 | H281 | sing | 1.09Å | 1.10Å | |
| C28 | H282 | sing | 1.09Å | 1.10Å | |
| C29 | H291 | sing | 1.09Å | 1.10Å | |
| C29 | H292 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C11 | C12 | 60.5° | 60.0° |
| C11 | C10 | C12 | 59.5° | 60.0° |
| C11 | C10 | C09 | 141.1° | 117.5° |
| C11 | C10 | H101 | 109.4° | 117.5° |
| C10 | C11 | H111 | 119.9° | 117.6° |
| C10 | C11 | H112 | 119.9° | 117.5° |
| C11 | C12 | C10 | 60.0° | 60.0° |
| C12 | C11 | H111 | 119.9° | 117.5° |
| C12 | C11 | H112 | 119.9° | 117.5° |
| C11 | C12 | H122 | 120.0° | 117.5° |
| C11 | C12 | H121 | 120.0° | 117.5° |
| C27 | C29 | C28 | 59.9° | 60.0° |
| C29 | C27 | C28 | 59.8° | 60.0° |
| C29 | C27 | N07 | 134.1° | 117.5° |
| C29 | C27 | H271 | 109.2° | 117.5° |
| C27 | C29 | H291 | 120.0° | 117.5° |
| C27 | C29 | H292 | 120.0° | 117.5° |
| C29 | C28 | C27 | 60.2° | 60.0° |
| C29 | C28 | H281 | 119.9° | 117.5° |
| C29 | C28 | H282 | 119.9° | 117.5° |
| C28 | C29 | H291 | 120.0° | 117.5° |
| C28 | C29 | H292 | 120.0° | 117.4° |
| C12 | C10 | C09 | 107.9° | 117.5° |
| C12 | C10 | H101 | 109.3° | 117.5° |
| C10 | C12 | H122 | 120.0° | 117.5° |
| C10 | C12 | H121 | 120.0° | 117.6° |
| C10 | C09 | N08 | 117.2° | 120.1° |
| C10 | C09 | C13 | 121.4° | 120.1° |
| C09 | C10 | H101 | 109.5° | 115.5° |
| C09 | N08 | N07 | 119.6° | 123.4° |
| N08 | C09 | C13 | 121.4° | 119.8° |
| N08 | N07 | C27 | 118.2° | 118.7° |
| N08 | N07 | C05 | 120.0° | 122.7° |
| C09 | C13 | C14 | 134.5° | 137.3° |
| C09 | C13 | C04 | 118.8° | 118.2° |
| C28 | C27 | N07 | 124.9° | 117.5° |
| C28 | C27 | H271 | 109.2° | 117.5° |
| C27 | C28 | H281 | 119.9° | 117.5° |
| C27 | C28 | H282 | 119.9° | 117.5° |
| C27 | N07 | C05 | 121.8° | 118.6° |
| N07 | C27 | H271 | 110.1° | 115.6° |
| N07 | C05 | C04 | 120.0° | 118.7° |
| N07 | C05 | O06 | 120.1° | 120.6° |
| C14 | C13 | C04 | 106.7° | 104.5° |
| C13 | C14 | C15 | 127.2° | 126.6° |
| C13 | C14 | N02 | 107.5° | 106.8° |
| C13 | C04 | C05 | 120.2° | 117.3° |
| C13 | C04 | N03 | 107.6° | 106.0° |
| C14 | C15 | C16 | 114.2° | 109.5° |
| C15 | C14 | N02 | 125.4° | 126.6° |
| C14 | C15 | H151 | 108.3° | 109.5° |
| C14 | C15 | H152 | 108.3° | 109.5° |
| C15 | C16 | C17 | 118.8° | 120.0° |
| C15 | C16 | C22 | 121.4° | 120.0° |
| C16 | C15 | H151 | 108.3° | 109.5° |
| C16 | C15 | H152 | 108.3° | 109.4° |
| C04 | C05 | O06 | 119.9° | 120.7° |
| C05 | C04 | N03 | 132.2° | 136.8° |
| C14 | N02 | N03 | 109.2° | 111.9° |
| C14 | N02 | C01 | 125.0° | 124.1° |
| C16 | C17 | C18 | 120.3° | 120.1° |
| C17 | C16 | C22 | 119.8° | 120.0° |
| C16 | C17 | H171 | 119.8° | 120.0° |
| C17 | C18 | C19 | 120.0° | 120.0° |
| C18 | C17 | H171 | 119.9° | 119.9° |
| C17 | C18 | H181 | 120.0° | 120.0° |
| C04 | N03 | N02 | 109.1° | 110.8° |
| C16 | C22 | C20 | 119.8° | 120.0° |
| C16 | C22 | H221 | 120.1° | 120.0° |
| C18 | C19 | C20 | 119.8° | 120.0° |
| C18 | C19 | C23 | 119.8° | 120.0° |
| C19 | C18 | H181 | 120.0° | 120.0° |
| N03 | N02 | C01 | 125.9° | 124.0° |
| N02 | C01 | H012 | 109.5° | 109.4° |
| N02 | C01 | H013 | 109.5° | 109.5° |
| N02 | C01 | H011 | 109.4° | 109.5° |
| C22 | C20 | C19 | 120.4° | 119.9° |
| C22 | C20 | F21 | 119.7° | 120.1° |
| C20 | C22 | H221 | 120.1° | 120.0° |
| C20 | C19 | C23 | 120.4° | 120.0° |
| C19 | C20 | F21 | 120.0° | 120.0° |
| C19 | C23 | F24 | 109.6° | 109.5° |
| C19 | C23 | F26 | 109.4° | 109.5° |
| C19 | C23 | F25 | 109.6° | 109.5° |
| F24 | C23 | F26 | 109.2° | 109.5° |
| F24 | C23 | F25 | 109.3° | 109.5° |
| F26 | C23 | F25 | 109.7° | 109.4° |
| H111 | C11 | H112 | 109.4° | 115.6° |
| H122 | C12 | H121 | 109.5° | 115.5° |
| H281 | C28 | H282 | 109.5° | 115.5° |
| H291 | C29 | H292 | 109.5° | 115.6° |
| H012 | C01 | H013 | 109.5° | 109.4° |
| H012 | C01 | H011 | 109.4° | 109.5° |
| H013 | C01 | H011 | 109.5° | 109.5° |
| H151 | C15 | H152 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C11 | C12 | H111 | 109.6° | 107.6° |
| C10 | C11 | C12 | H112 | 109.6° | 107.5° |
| C11 | C10 | C12 | C09 | 139.4° | 107.5° |
| C11 | C10 | C12 | H101 | 101.6° | 107.5° |
| C11 | C10 | C09 | H101 | 177.8° | 145.6° |
| C11 | C10 | C09 | N08 | 49.5° | 63.7° |
| C11 | C10 | C09 | C13 | 128.6° | 116.3° |
| C10 | C11 | H111 | H112 | 144.5° | 145.8° |
| C10 | C11 | C12 | H122 | 109.5° | 107.5° |
| C10 | C11 | C12 | H121 | 109.5° | 107.5° |
| C12 | C11 | H111 | H112 | 144.5° | 145.6° |
| C11 | C12 | H122 | H121 | 144.8° | 145.7° |
| C27 | C29 | C28 | H291 | 109.5° | 107.5° |
| C27 | C29 | C28 | H292 | 109.5° | 107.5° |
| C29 | C27 | N07 | N08 | 63.9° | 8.5° |
| C29 | C27 | C28 | N07 | 125.1° | 107.5° |
| C29 | C27 | C28 | H271 | 101.5° | 107.5° |
| C29 | C27 | N07 | H271 | 147.2° | 145.6° |
| C29 | C27 | N07 | C05 | 115.9° | 171.4° |
| C27 | C29 | C28 | H281 | 109.5° | 107.5° |
| C27 | C29 | C28 | H282 | 109.5° | 107.5° |
| C27 | C29 | H291 | H292 | 144.8° | 145.7° |
| C29 | C28 | H281 | H282 | 144.6° | 145.7° |
| C28 | C29 | H291 | H292 | 144.7° | 145.6° |
| C12 | C10 | C09 | H101 | 118.8° | 145.7° |
| C12 | C10 | C09 | N08 | 112.8° | 5.0° |
| C12 | C10 | C09 | C13 | 65.3° | 175.0° |
| C10 | C12 | H122 | H121 | 144.7° | 145.7° |
| C10 | C09 | N08 | C13 | 178.1° | 179.9° |
| C10 | C09 | N08 | N07 | 179.2° | 179.8° |
| C10 | C09 | C13 | C14 | 1.1° | 0.0° |
| C10 | C09 | C13 | C04 | 179.1° | 179.6° |
| C09 | C10 | C11 | H111 | 169.7° | 145.0° |
| C09 | C10 | C11 | H112 | 28.9° | 0.1° |
| C09 | C10 | C12 | H122 | 111.1° | 0.0° |
| C09 | C10 | C12 | H121 | 29.9° | 145.0° |
| C09 | N08 | N07 | C27 | 179.3° | 180.0° |
| C09 | N08 | N07 | C05 | 0.5° | 0.1° |
| N08 | C09 | C13 | C14 | 179.1° | 180.0° |
| N08 | C09 | C13 | C04 | 1.1° | 0.3° |
| N08 | C09 | C10 | H101 | 128.4° | 150.6° |
| N07 | N08 | C09 | C13 | 1.1° | 0.1° |
| N08 | N07 | C27 | C28 | 143.7° | 60.1° |
| N08 | N07 | C27 | C05 | 179.9° | 179.8° |
| N08 | N07 | C05 | C04 | 0.0° | 0.2° |
| N08 | N07 | C05 | O06 | 179.9° | 179.8° |
| N08 | N07 | C27 | H271 | 83.2° | 154.1° |
| C09 | C13 | C14 | C04 | 179.8° | 179.7° |
| C09 | C13 | C14 | C15 | 0.4° | 0.3° |
| C09 | C13 | C04 | C05 | 0.5° | 0.3° |
| C09 | C13 | C14 | N02 | 179.2° | 179.7° |
| C09 | C13 | C04 | N03 | 179.5° | 179.8° |
| C13 | C09 | C10 | H101 | 53.5° | 29.3° |
| C28 | C27 | N07 | H271 | 133.0° | 145.8° |
| C28 | C27 | N07 | C05 | 36.1° | 120.0° |
| C27 | C28 | H281 | H282 | 144.6° | 145.7° |
| C27 | N07 | C05 | C04 | 179.9° | 180.0° |
| C27 | N07 | C05 | O06 | 0.1° | 0.0° |
| N07 | C27 | C28 | H281 | 125.4° | 0.0° |
| N07 | C27 | C28 | H282 | 15.6° | 145.0° |
| N07 | C27 | C29 | H291 | 139.5° | 145.0° |
| N07 | C27 | C29 | H292 | 1.6° | 0.1° |
| N07 | C05 | C04 | C13 | 0.0° | 0.1° |
| N07 | C05 | C04 | O06 | 180.0° | 180.0° |
| N07 | C05 | C04 | N03 | 179.9° | 180.0° |
| C05 | N07 | C27 | H271 | 96.9° | 25.7° |
| C13 | C14 | C15 | N02 | 178.7° | 180.0° |
| C13 | C14 | C15 | C16 | 113.1° | 90.0° |
| C14 | C13 | C04 | C05 | 179.6° | 180.0° |
| C14 | C13 | C04 | N03 | 0.3° | 0.0° |
| C13 | C14 | N02 | N03 | 0.5° | 0.0° |
| C13 | C14 | N02 | C01 | 179.8° | 180.0° |
| C13 | C14 | C15 | H151 | 126.2° | 150.0° |
| C13 | C14 | C15 | H152 | 7.7° | 30.0° |
| C04 | C13 | C14 | C15 | 179.4° | 180.0° |
| C13 | C04 | C05 | N03 | 180.0° | 179.9° |
| C13 | C04 | C05 | O06 | 179.9° | 180.0° |
| C04 | C13 | C14 | N02 | 0.5° | 0.0° |
| C13 | C04 | N03 | N02 | 0.0° | 0.0° |
| C14 | C15 | C16 | H151 | 120.7° | 120.0° |
| C14 | C15 | C16 | H152 | 120.7° | 120.0° |
| C14 | C15 | C16 | C17 | 164.3° | 89.7° |
| C14 | C15 | C16 | C22 | 16.5° | 90.0° |
| C15 | C14 | N02 | N03 | 179.5° | 179.9° |
| C15 | C14 | N02 | C01 | 0.9° | 0.0° |
| C14 | C15 | H151 | H152 | 117.8° | 120.0° |
| C16 | C15 | C14 | N02 | 68.3° | 90.0° |
| C15 | C16 | C17 | C22 | 179.2° | 179.7° |
| C15 | C16 | C17 | C18 | 179.5° | 179.7° |
| C15 | C16 | C22 | C20 | 179.5° | 179.7° |
| C15 | C16 | C17 | H171 | 0.5° | 0.3° |
| C15 | C16 | C22 | H221 | 0.5° | 0.3° |
| C16 | C15 | H151 | H152 | 117.8° | 119.9° |
| C05 | C04 | N03 | N02 | 180.0° | 179.9° |
| O06 | C05 | C04 | N03 | 0.1° | 0.0° |
| C14 | N02 | N03 | C04 | 0.4° | 0.0° |
| C14 | N02 | N03 | C01 | 179.7° | 180.0° |
| C14 | N02 | C01 | H012 | 179.6° | 90.0° |
| C14 | N02 | C01 | H013 | 60.3° | 150.0° |
| C14 | N02 | C01 | H011 | 59.7° | 30.0° |
| N02 | C14 | C15 | H151 | 52.4° | 30.0° |
| N02 | C14 | C15 | H152 | 171.0° | 150.0° |
| C16 | C17 | C18 | H171 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.1° | 0.0° |
| C17 | C16 | C22 | C20 | 0.3° | 0.0° |
| C16 | C17 | C18 | H181 | 179.9° | 180.0° |
| C17 | C16 | C22 | H221 | 179.7° | 179.9° |
| C17 | C16 | C15 | H151 | 43.6° | 30.3° |
| C17 | C16 | C15 | H152 | 75.0° | 150.3° |
| C18 | C17 | C16 | C22 | 0.3° | 0.0° |
| C17 | C18 | C19 | H181 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.0° | 0.0° |
| C17 | C18 | C19 | C23 | 179.9° | 180.0° |
| C04 | N03 | N02 | C01 | 180.0° | 180.0° |
| C16 | C22 | C20 | H221 | 180.0° | 180.0° |
| C16 | C22 | C20 | C19 | 0.1° | 0.0° |
| C16 | C22 | C20 | F21 | 179.9° | 180.0° |
| C22 | C16 | C17 | H171 | 179.7° | 180.0° |
| C22 | C16 | C15 | H151 | 137.2° | 150.0° |
| C22 | C16 | C15 | H152 | 104.2° | 30.0° |
| C18 | C19 | C20 | C22 | 0.0° | 0.0° |
| C18 | C19 | C20 | C23 | 179.9° | 180.0° |
| C18 | C19 | C20 | F21 | 180.0° | 180.0° |
| C18 | C19 | C23 | F24 | 8.3° | 120.0° |
| C18 | C19 | C23 | F26 | 128.0° | 120.0° |
| C18 | C19 | C23 | F25 | 111.6° | 0.0° |
| C19 | C18 | C17 | H171 | 179.9° | 180.0° |
| N03 | N02 | C01 | H012 | 0.0° | 90.0° |
| N03 | N02 | C01 | H013 | 120.0° | 30.0° |
| N03 | N02 | C01 | H011 | 120.0° | 150.0° |
| N02 | C01 | H012 | H013 | 120.0° | 120.0° |
| N02 | C01 | H012 | H011 | 120.0° | 120.0° |
| N02 | C01 | H013 | H011 | 120.0° | 120.0° |
| C22 | C20 | C19 | F21 | 180.0° | 180.0° |
| C22 | C20 | C19 | C23 | 179.9° | 180.0° |
| C20 | C19 | C23 | F24 | 171.6° | 60.0° |
| C20 | C19 | C23 | F26 | 51.9° | 60.0° |
| C20 | C19 | C23 | F25 | 68.4° | 180.0° |
| C20 | C19 | C18 | H181 | 180.0° | 180.0° |
| C19 | C20 | C22 | H221 | 179.9° | 179.9° |
| C23 | C19 | C20 | F21 | 0.1° | 0.1° |
| C19 | C23 | F24 | F26 | 119.8° | 120.0° |
| C19 | C23 | F24 | F25 | 120.1° | 120.0° |
| C19 | C23 | F26 | F25 | 120.3° | 120.0° |
| C23 | C19 | C18 | H181 | 0.1° | 0.0° |
| F21 | C20 | C22 | H221 | 0.1° | 0.0° |
| F24 | C23 | F26 | F25 | 119.8° | 120.0° |
| H101 | C10 | C11 | H111 | 8.1° | 0.1° |
| H101 | C10 | C11 | H112 | 148.9° | 145.1° |
| H101 | C10 | C12 | H122 | 7.8° | 145.0° |
| H101 | C10 | C12 | H121 | 148.9° | 0.0° |
| H111 | C11 | C12 | H122 | 0.1° | 145.0° |
| H111 | C11 | C12 | H121 | 140.9° | 0.0° |
| H112 | C11 | C12 | H122 | 140.9° | 0.0° |
| H112 | C11 | C12 | H121 | 0.2° | 145.0° |
| H171 | C17 | C18 | H181 | 0.1° | 0.0° |
| H271 | C27 | C28 | H281 | 8.0° | 145.0° |
| H271 | C27 | C28 | H282 | 149.0° | 0.0° |
| H271 | C27 | C29 | H291 | 7.9° | 0.0° |
| H271 | C27 | C29 | H292 | 149.0° | 145.0° |
| H281 | C28 | C29 | H291 | 0.1° | 144.9° |
| H281 | C28 | C29 | H292 | 141.0° | 0.0° |
| H282 | C28 | C29 | H291 | 141.0° | 0.0° |
| H282 | C28 | C29 | H292 | 0.0° | 145.0° |
| H012 | C01 | H013 | H011 | 120.0° | 120.0° |
