YQY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F26 | C9 | sing | 1.35Å | 1.31Å | |
| C9 | C10 | sing | 1.38Å | 1.35Å | Aromatic |
| C9 | C8 | doub | 1.39Å | 1.36Å | Aromatic |
| C10 | F22 | sing | 1.35Å | 1.33Å | |
| C10 | C11 | doub | 1.39Å | 1.37Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.40Å | 1.39Å | Aromatic |
| C13 | C16 | sing | 1.47Å | 1.49Å | |
| C13 | C8 | sing | 1.40Å | 1.40Å | Aromatic |
| C16 | O18 | doub | 1.22Å | 1.23Å | |
| C16 | N17 | sing | 1.35Å | 1.33Å | |
| N17 | C21 | sing | 1.47Å | 1.46Å | |
| N17 | C19 | sing | 1.47Å | 1.46Å | |
| C21 | C20 | sing | 1.53Å | 1.53Å | |
| C20 | O23 | sing | 1.43Å | 1.43Å | |
| C20 | C24 | sing | 1.53Å | 1.52Å | |
| C20 | C19 | sing | 1.54Å | 1.50Å | |
| C24 | N25 | sing | 1.47Å | 1.42Å | |
| C8 | N7 | sing | 1.39Å | 1.36Å | |
| N7 | C5 | sing | 1.40Å | 1.41Å | |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | F15 | sing | 1.35Å | 1.31Å | |
| C6 | C1 | doub | 1.38Å | 1.41Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.36Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.43Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | I14 | sing | 2.09Å | 2.17Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| O23 | H23 | sing | 0.97Å | 0.95Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| N25 | H251 | sing | 1.01Å | 1.00Å | |
| N25 | H252 | sing | 1.01Å | 1.00Å | |
| N7 | H7 | sing | 0.97Å | 1.00Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F26 | C9 | C10 | 115.0° | 120.0° |
| F26 | C9 | C8 | 122.4° | 120.0° |
| C10 | C9 | C8 | 122.2° | 120.1° |
| C9 | C10 | F22 | 113.6° | 119.9° |
| C9 | C10 | C11 | 121.9° | 120.3° |
| C9 | C8 | C13 | 117.1° | 119.6° |
| C9 | C8 | N7 | 120.6° | 120.2° |
| F22 | C10 | C11 | 124.5° | 119.9° |
| C10 | C11 | C12 | 117.4° | 120.4° |
| C10 | C11 | H11 | 121.3° | 119.8° |
| C11 | C12 | C13 | 120.5° | 119.9° |
| C12 | C11 | H11 | 121.3° | 119.8° |
| C11 | C12 | H12 | 119.7° | 120.1° |
| C12 | C13 | C16 | 118.9° | 120.2° |
| C12 | C13 | C8 | 120.6° | 119.7° |
| C13 | C12 | H12 | 119.8° | 120.0° |
| C16 | C13 | C8 | 120.5° | 120.2° |
| C13 | C16 | O18 | 120.8° | 120.0° |
| C13 | C16 | N17 | 121.2° | 120.0° |
| C13 | C8 | N7 | 122.3° | 120.2° |
| O18 | C16 | N17 | 118.0° | 120.0° |
| C16 | N17 | C21 | 133.3° | 136.1° |
| C16 | N17 | C19 | 128.3° | 136.0° |
| C21 | N17 | C19 | 98.3° | 87.9° |
| N17 | C21 | C20 | 83.7° | 88.0° |
| N17 | C21 | H211 | 115.5° | 113.5° |
| N17 | C21 | H212 | 115.5° | 113.5° |
| N17 | C19 | C20 | 84.8° | 87.9° |
| N17 | C19 | H191 | 115.3° | 113.5° |
| N17 | C19 | H192 | 115.2° | 113.5° |
| C21 | C20 | O23 | 118.8° | 114.2° |
| C21 | C20 | C24 | 109.7° | 114.2° |
| C21 | C20 | C19 | 93.1° | 83.2° |
| C20 | C21 | H211 | 115.5° | 113.5° |
| C20 | C21 | H212 | 115.5° | 113.5° |
| O23 | C20 | C24 | 112.0° | 113.3° |
| O23 | C20 | C19 | 103.3° | 114.4° |
| C20 | O23 | H23 | 109.5° | 114.0° |
| C24 | C20 | C19 | 119.0° | 114.2° |
| C20 | C24 | N25 | 106.0° | 109.5° |
| C20 | C24 | H241 | 110.3° | 109.4° |
| C20 | C24 | H242 | 110.3° | 109.5° |
| C20 | C19 | H191 | 115.2° | 113.5° |
| C20 | C19 | H192 | 115.2° | 113.5° |
| N25 | C24 | H241 | 110.3° | 109.5° |
| N25 | C24 | H242 | 110.3° | 109.5° |
| C24 | N25 | H251 | 109.5° | 111.0° |
| C24 | N25 | H252 | 109.5° | 111.0° |
| C8 | N7 | C5 | 125.8° | 120.0° |
| C8 | N7 | H7 | 117.1° | 120.1° |
| N7 | C5 | C6 | 117.1° | 120.1° |
| N7 | C5 | C4 | 127.6° | 120.1° |
| C5 | N7 | H7 | 117.1° | 120.0° |
| C6 | C5 | C4 | 115.2° | 119.8° |
| C5 | C6 | F15 | 116.2° | 120.1° |
| C5 | C6 | C1 | 125.9° | 119.9° |
| C5 | C4 | C3 | 118.3° | 120.0° |
| C5 | C4 | H4 | 120.8° | 120.0° |
| F15 | C6 | C1 | 118.0° | 120.0° |
| C6 | C1 | C2 | 119.1° | 120.0° |
| C6 | C1 | H1 | 120.5° | 120.0° |
| C1 | C2 | C3 | 117.1° | 120.1° |
| C1 | C2 | I14 | 117.5° | 119.9° |
| C2 | C1 | H1 | 120.4° | 120.0° |
| C4 | C3 | C2 | 124.4° | 120.1° |
| C3 | C4 | H4 | 120.8° | 120.0° |
| C4 | C3 | H3 | 117.8° | 119.9° |
| C3 | C2 | I14 | 125.3° | 120.0° |
| C2 | C3 | H3 | 117.8° | 119.9° |
| H211 | C21 | H212 | 109.4° | 112.8° |
| H191 | C19 | H192 | 109.5° | 112.8° |
| H241 | C24 | H242 | 109.5° | 109.4° |
| H251 | N25 | H252 | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F26 | C9 | C10 | C8 | 173.0° | 179.7° |
| F26 | C9 | C10 | F22 | 2.5° | 0.0° |
| F26 | C9 | C10 | C11 | 178.4° | 179.9° |
| F26 | C9 | C8 | C13 | 178.9° | 179.8° |
| F26 | C9 | C8 | N7 | 3.7° | 0.0° |
| C9 | C10 | F22 | C11 | 179.1° | 179.9° |
| C9 | C10 | C11 | C12 | 0.7° | 0.1° |
| C10 | C9 | C8 | C13 | 6.5° | 0.4° |
| C10 | C9 | C8 | N7 | 176.2° | 179.7° |
| C9 | C10 | C11 | H11 | 179.3° | 180.0° |
| C8 | C9 | C10 | F22 | 175.5° | 179.7° |
| C8 | C9 | C10 | C11 | 5.4° | 0.2° |
| C9 | C8 | C13 | C12 | 3.2° | 0.4° |
| C9 | C8 | C13 | C16 | 177.2° | 179.8° |
| C9 | C8 | C13 | N7 | 177.3° | 179.8° |
| C9 | C8 | N7 | C5 | 49.2° | 82.9° |
| C9 | C8 | N7 | H7 | 130.8° | 97.1° |
| F22 | C10 | C11 | C12 | 179.7° | 180.0° |
| F22 | C10 | C11 | H11 | 0.3° | 0.1° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 2.4° | 0.1° |
| C10 | C11 | C12 | H12 | 177.6° | 180.0° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | C16 | 178.4° | 180.0° |
| C11 | C12 | C13 | C8 | 1.2° | 0.2° |
| C12 | C13 | C16 | C8 | 179.5° | 179.8° |
| C12 | C13 | C16 | O18 | 149.6° | 173.4° |
| C12 | C13 | C16 | N17 | 31.7° | 6.7° |
| C12 | C13 | C8 | N7 | 179.5° | 179.7° |
| C13 | C12 | C11 | H11 | 177.6° | 180.0° |
| C13 | C16 | O18 | N17 | 178.8° | 180.0° |
| C13 | C16 | N17 | C21 | 4.3° | 174.3° |
| C13 | C16 | N17 | C19 | 178.9° | 5.3° |
| C16 | C13 | C8 | N7 | 0.0° | 0.1° |
| C16 | C13 | C12 | H12 | 1.6° | 0.0° |
| C8 | C13 | C16 | O18 | 30.9° | 6.8° |
| C8 | C13 | C16 | N17 | 147.9° | 173.1° |
| C13 | C8 | N7 | C5 | 133.7° | 97.0° |
| C8 | C13 | C12 | H12 | 178.9° | 179.8° |
| C13 | C8 | N7 | H7 | 46.4° | 83.1° |
| O18 | C16 | N17 | C21 | 174.5° | 5.8° |
| O18 | C16 | N17 | C19 | 2.2° | 174.6° |
| C16 | N17 | C21 | C19 | 177.4° | 179.7° |
| C16 | N17 | C21 | C20 | 174.3° | 152.9° |
| C16 | N17 | C19 | C20 | 174.4° | 153.0° |
| C16 | N17 | C21 | H211 | 59.0° | 38.1° |
| C16 | N17 | C21 | H212 | 70.4° | 92.3° |
| C16 | N17 | C19 | H191 | 70.1° | 92.3° |
| C16 | N17 | C19 | H192 | 59.0° | 38.2° |
| N17 | C21 | C20 | H211 | 115.3° | 114.8° |
| N17 | C21 | C20 | H212 | 115.3° | 114.8° |
| N17 | C21 | C20 | O23 | 104.0° | 87.5° |
| N17 | C21 | C20 | C24 | 125.4° | 139.8° |
| C21 | N17 | C19 | C20 | 3.2° | 27.3° |
| N17 | C21 | H211 | H212 | 132.4° | 130.8° |
| C21 | N17 | C19 | H191 | 112.3° | 87.5° |
| C21 | N17 | C19 | H192 | 118.6° | 142.1° |
| N17 | C19 | C20 | O23 | 117.6° | 87.3° |
| N17 | C19 | C20 | C24 | 117.7° | 139.8° |
| N17 | C19 | C20 | H191 | 115.5° | 114.7° |
| N17 | C19 | C20 | H192 | 115.5° | 114.7° |
| C19 | N17 | C21 | H211 | 118.4° | 142.1° |
| C19 | N17 | C21 | H212 | 112.1° | 87.4° |
| N17 | C19 | H191 | H192 | 131.8° | 130.8° |
| C21 | C20 | O23 | C24 | 129.6° | 133.1° |
| C21 | C20 | O23 | C19 | 101.1° | 93.5° |
| C21 | C20 | C24 | C19 | 105.4° | 93.5° |
| C21 | C20 | C24 | N25 | 169.1° | 180.0° |
| C20 | C21 | H211 | H212 | 132.4° | 130.8° |
| C21 | C20 | C19 | H191 | 112.5° | 88.5° |
| C21 | C20 | C19 | H192 | 118.5° | 141.0° |
| C21 | C20 | O23 | H23 | 180.0° | 180.0° |
| C21 | C20 | C24 | H241 | 71.5° | 60.0° |
| C21 | C20 | C24 | H242 | 49.7° | 59.9° |
| O23 | C20 | C24 | C19 | 120.4° | 133.4° |
| O23 | C20 | C24 | N25 | 56.7° | 46.9° |
| O23 | C20 | C21 | H211 | 11.3° | 27.3° |
| O23 | C20 | C21 | H212 | 140.7° | 157.7° |
| O23 | C20 | C19 | H191 | 126.9° | 158.0° |
| O23 | C20 | C19 | H192 | 2.1° | 27.4° |
| O23 | C20 | C24 | H241 | 62.7° | 73.1° |
| O23 | C20 | C24 | H242 | 176.2° | 167.0° |
| C20 | C24 | N25 | H241 | 119.4° | 119.9° |
| C20 | C24 | N25 | H242 | 119.4° | 120.1° |
| C24 | C20 | C21 | H211 | 119.3° | 105.4° |
| C24 | C20 | C21 | H212 | 10.1° | 25.1° |
| C24 | C20 | C19 | H191 | 2.2° | 25.1° |
| C24 | C20 | C19 | H192 | 126.9° | 105.5° |
| C24 | C20 | O23 | H23 | 50.4° | 46.9° |
| C20 | C24 | H241 | H242 | 121.6° | 120.0° |
| C20 | C24 | N25 | H251 | 180.0° | 56.0° |
| C20 | C24 | N25 | H252 | 60.0° | 180.0° |
| C19 | C20 | C24 | N25 | 63.7° | 86.5° |
| C19 | C20 | C21 | H211 | 118.3° | 141.0° |
| C19 | C20 | C21 | H212 | 112.3° | 88.5° |
| C20 | C19 | H191 | H192 | 131.8° | 130.9° |
| C19 | C20 | O23 | H23 | 78.9° | 86.5° |
| C19 | C20 | C24 | H241 | 176.9° | 153.5° |
| C19 | C20 | C24 | H242 | 55.7° | 33.6° |
| N25 | C24 | H241 | H242 | 121.6° | 120.1° |
| C24 | N25 | H251 | H252 | 120.0° | 124.0° |
| C8 | N7 | C5 | H7 | 180.0° | 180.0° |
| C8 | N7 | C5 | C6 | 178.0° | 174.9° |
| C8 | N7 | C5 | C4 | 0.2° | 5.4° |
| N7 | C5 | C6 | C4 | 178.0° | 179.7° |
| N7 | C5 | C6 | F15 | 1.7° | 0.1° |
| N7 | C5 | C6 | C1 | 179.1° | 180.0° |
| N7 | C5 | C4 | C3 | 177.7° | 180.0° |
| N7 | C5 | C4 | H4 | 2.3° | 0.0° |
| C5 | C6 | F15 | C1 | 179.2° | 180.0° |
| C5 | C6 | C1 | C2 | 0.5° | 0.0° |
| C6 | C5 | C4 | C3 | 0.1° | 0.3° |
| C6 | C5 | N7 | H7 | 2.0° | 5.1° |
| C6 | C5 | C4 | H4 | 179.9° | 179.7° |
| C5 | C6 | C1 | H1 | 179.5° | 179.9° |
| C4 | C5 | C6 | F15 | 179.8° | 179.7° |
| C4 | C5 | C6 | C1 | 1.1° | 0.3° |
| C5 | C4 | C3 | H4 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 1.9° | 0.0° |
| C4 | C5 | N7 | H7 | 179.7° | 174.6° |
| C5 | C4 | C3 | H3 | 178.1° | 180.0° |
| F15 | C6 | C1 | C2 | 179.6° | 180.0° |
| F15 | C6 | C1 | H1 | 0.4° | 0.0° |
| C6 | C1 | C2 | H1 | 180.0° | 179.9° |
| C6 | C1 | C2 | C3 | 1.3° | 0.3° |
| C6 | C1 | C2 | I14 | 177.2° | 180.0° |
| C1 | C2 | C3 | C4 | 2.5° | 0.3° |
| C1 | C2 | C3 | I14 | 175.5° | 179.7° |
| C1 | C2 | C3 | H3 | 177.5° | 179.7° |
| C4 | C3 | C2 | H3 | 180.0° | 180.0° |
| C4 | C3 | C2 | I14 | 178.1° | 180.0° |
| C2 | C3 | C4 | H4 | 178.1° | 180.0° |
| C3 | C2 | C1 | H1 | 178.7° | 179.8° |
| I14 | C2 | C1 | H1 | 2.8° | 0.1° |
| I14 | C2 | C3 | H3 | 2.0° | 0.0° |
| H11 | C11 | C12 | H12 | 2.4° | 0.1° |
| H241 | C24 | N25 | H251 | 60.6° | 63.9° |
| H241 | C24 | N25 | H252 | 179.4° | 60.1° |
| H242 | C24 | N25 | H251 | 60.6° | 176.1° |
| H242 | C24 | N25 | H252 | 59.4° | 59.9° |
| H4 | C4 | C3 | H3 | 1.9° | 0.1° |
