2CY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | N1 | doub | 1.32Å | 1.35Å | Aromatic |
| N1 | C6 | sing | 1.34Å | 1.35Å | Aromatic |
| N11 | C2 | sing | 1.38Å | 1.34Å | |
| C2 | N3 | sing | 1.33Å | 1.36Å | Aromatic |
| N3 | C4 | doub | 1.33Å | 1.36Å | Aromatic |
| C4 | C5 | sing | 1.42Å | 1.44Å | Aromatic |
| C4 | N12 | sing | 1.38Å | 1.34Å | |
| C6 | C5 | doub | 1.42Å | 1.45Å | Aromatic |
| C5 | C7 | sing | 1.40Å | 1.45Å | Aromatic |
| C6 | C10 | sing | 1.40Å | 1.42Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.44Å | Aromatic |
| C7 | O13 | sing | 1.36Å | 1.26Å | |
| C9 | C8 | sing | 1.39Å | 1.41Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | C9 | doub | 1.36Å | 1.42Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| N11 | HN11 | sing | 0.97Å | 1.00Å | |
| N11 | HN1A | sing | 0.97Å | 1.00Å | |
| N12 | HN12 | sing | 0.97Å | 1.00Å | |
| N12 | HN1B | sing | 0.97Å | 1.00Å | |
| O13 | C14 | sing | 1.43Å | 1.42Å | |
| C14 | C15 | sing | 1.53Å | 1.52Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C15 | C16 | sing | 1.53Å | 1.54Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| O17 | C16 | sing | 1.43Å | 1.44Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| O17 | C18 | sing | 1.36Å | 1.26Å | |
| C19 | C18 | doub | 1.39Å | 1.43Å | Aromatic |
| C18 | C23 | sing | 1.39Å | 1.45Å | Aromatic |
| C20 | C19 | sing | 1.38Å | 1.43Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | C21 | doub | 1.38Å | 1.43Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | C22 | sing | 1.38Å | 1.43Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | C23 | doub | 1.38Å | 1.43Å | Aromatic |
| C22 | F24 | sing | 1.35Å | 1.39Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 121.2° | 120.4° |
| N1 | C2 | N11 | 119.8° | 118.6° |
| N1 | C2 | N3 | 120.3° | 122.7° |
| N1 | C6 | C5 | 120.6° | 118.7° |
| N1 | C6 | C10 | 118.6° | 121.9° |
| N11 | C2 | N3 | 119.9° | 118.7° |
| C2 | N11 | HN11 | 109.5° | 120.0° |
| C2 | N11 | HN1A | 109.5° | 119.9° |
| C2 | N3 | C4 | 122.5° | 121.5° |
| N3 | C4 | C5 | 119.2° | 118.3° |
| N3 | C4 | N12 | 115.3° | 120.9° |
| C5 | C4 | N12 | 125.4° | 120.8° |
| C4 | C5 | C6 | 116.1° | 118.4° |
| C4 | C5 | C7 | 124.9° | 121.9° |
| C4 | N12 | HN12 | 109.5° | 120.0° |
| C4 | N12 | HN1B | 109.5° | 120.0° |
| C6 | C5 | C7 | 119.0° | 119.7° |
| C5 | C6 | C10 | 120.8° | 119.4° |
| C5 | C7 | C8 | 118.7° | 119.2° |
| C5 | C7 | O13 | 121.0° | 120.4° |
| C6 | C10 | C9 | 120.0° | 119.9° |
| C6 | C10 | H10 | 120.0° | 120.1° |
| C8 | C7 | O13 | 120.3° | 120.4° |
| C7 | C8 | C9 | 121.1° | 120.6° |
| C7 | C8 | H8 | 119.4° | 119.6° |
| C7 | O13 | C14 | 126.9° | 117.0° |
| C9 | C8 | H8 | 119.4° | 119.7° |
| C8 | C9 | C10 | 120.3° | 121.2° |
| C8 | C9 | H9 | 119.8° | 119.4° |
| C10 | C9 | H9 | 119.8° | 119.5° |
| C9 | C10 | H10 | 120.0° | 120.1° |
| HN11 | N11 | HN1A | 109.4° | 120.0° |
| HN12 | N12 | HN1B | 109.5° | 120.0° |
| O13 | C14 | C15 | 111.8° | 109.5° |
| O13 | C14 | H14 | 108.7° | 109.5° |
| O13 | C14 | H14A | 108.7° | 109.4° |
| C15 | C14 | H14 | 108.7° | 109.5° |
| C15 | C14 | H14A | 108.7° | 109.5° |
| C14 | C15 | C16 | 108.5° | 109.5° |
| C14 | C15 | H15 | 109.8° | 109.5° |
| C14 | C15 | H15A | 109.8° | 109.5° |
| H14 | C14 | H14A | 110.2° | 109.4° |
| C16 | C15 | H15 | 109.8° | 109.5° |
| C16 | C15 | H15A | 109.8° | 109.4° |
| C15 | C16 | O17 | 109.3° | 109.5° |
| C15 | C16 | H16 | 109.6° | 109.5° |
| C15 | C16 | H16A | 109.6° | 109.4° |
| H15 | C15 | H15A | 109.2° | 109.5° |
| O17 | C16 | H16 | 109.5° | 109.5° |
| O17 | C16 | H16A | 109.5° | 109.5° |
| C16 | O17 | C18 | 129.2° | 117.0° |
| H16 | C16 | H16A | 109.4° | 109.5° |
| O17 | C18 | C19 | 116.3° | 120.1° |
| O17 | C18 | C23 | 124.6° | 120.1° |
| C19 | C18 | C23 | 119.1° | 119.9° |
| C18 | C19 | C20 | 120.7° | 120.0° |
| C18 | C19 | H19 | 119.7° | 120.0° |
| C18 | C23 | C22 | 120.2° | 119.9° |
| C18 | C23 | H23 | 119.9° | 120.0° |
| C20 | C19 | H19 | 119.6° | 120.0° |
| C19 | C20 | C21 | 119.8° | 120.1° |
| C19 | C20 | H20 | 120.1° | 120.0° |
| C21 | C20 | H20 | 120.1° | 119.9° |
| C20 | C21 | C22 | 120.2° | 120.1° |
| C20 | C21 | H21 | 119.9° | 119.9° |
| C22 | C21 | H21 | 119.9° | 120.0° |
| C21 | C22 | C23 | 120.1° | 120.0° |
| C21 | C22 | F24 | 120.2° | 120.0° |
| C23 | C22 | F24 | 119.8° | 120.0° |
| C22 | C23 | H23 | 119.9° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | N11 | N3 | 179.8° | 180.0° |
| N1 | C2 | N3 | C4 | 0.1° | 0.0° |
| C2 | N1 | C6 | C5 | 0.1° | 0.0° |
| C2 | N1 | C6 | C10 | 179.7° | 180.0° |
| N1 | C2 | N11 | HN11 | 0.0° | 0.0° |
| N1 | C2 | N11 | HN1A | 120.0° | 180.0° |
| C6 | N1 | C2 | N11 | 180.0° | 180.0° |
| C6 | N1 | C2 | N3 | 0.2° | 0.0° |
| N1 | C6 | C5 | C4 | 0.1° | 0.0° |
| N1 | C6 | C5 | C10 | 179.8° | 180.0° |
| N1 | C6 | C5 | C7 | 179.6° | 180.0° |
| N1 | C6 | C10 | C9 | 179.6° | 180.0° |
| N1 | C6 | C10 | H10 | 0.4° | 0.0° |
| N11 | C2 | N3 | C4 | 179.9° | 180.0° |
| C2 | N11 | HN11 | HN1A | 120.0° | 180.0° |
| C2 | N3 | C4 | C5 | 0.1° | 0.0° |
| C2 | N3 | C4 | N12 | 180.0° | 180.0° |
| N3 | C2 | N11 | HN11 | 179.8° | 180.0° |
| N3 | C2 | N11 | HN1A | 59.8° | 0.1° |
| N3 | C4 | C5 | N12 | 179.9° | 179.9° |
| N3 | C4 | C5 | C6 | 0.2° | 0.0° |
| N3 | C4 | C5 | C7 | 179.5° | 179.9° |
| N3 | C4 | N12 | HN12 | 0.0° | 22.2° |
| N3 | C4 | N12 | HN1B | 120.0° | 157.9° |
| C4 | C5 | C6 | C7 | 179.8° | 180.0° |
| C4 | C5 | C6 | C10 | 179.9° | 180.0° |
| C4 | C5 | C7 | C8 | 179.7° | 180.0° |
| C4 | C5 | C7 | O13 | 0.1° | 0.0° |
| C5 | C4 | N12 | HN12 | 179.9° | 157.9° |
| C5 | C4 | N12 | HN1B | 60.1° | 22.0° |
| N12 | C4 | C5 | C6 | 179.9° | 180.0° |
| N12 | C4 | C5 | C7 | 0.3° | 0.0° |
| C4 | N12 | HN12 | HN1B | 120.0° | 179.9° |
| C6 | C5 | C7 | C8 | 0.1° | 0.0° |
| C6 | C5 | C7 | O13 | 179.7° | 180.0° |
| C5 | C6 | C10 | C9 | 0.1° | 0.0° |
| C5 | C6 | C10 | H10 | 179.8° | 180.0° |
| C7 | C5 | C6 | C10 | 0.1° | 0.0° |
| C5 | C7 | C8 | O13 | 179.6° | 180.0° |
| C5 | C7 | C8 | C9 | 0.3° | 0.0° |
| C5 | C7 | C8 | H8 | 179.7° | 179.9° |
| C5 | C7 | O13 | C14 | 147.4° | 180.0° |
| C6 | C10 | C9 | C8 | 0.1° | 0.0° |
| C6 | C10 | C9 | H10 | 180.0° | 180.0° |
| C6 | C10 | C9 | H9 | 179.9° | 179.9° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.3° | 0.0° |
| C7 | C8 | C9 | H9 | 179.7° | 179.9° |
| C8 | C7 | O13 | C14 | 32.2° | 0.0° |
| O13 | C7 | C8 | C9 | 179.9° | 180.0° |
| O13 | C7 | C8 | H8 | 0.1° | 0.0° |
| C7 | O13 | C14 | C15 | 129.5° | 180.0° |
| C7 | O13 | C14 | H14 | 9.5° | 60.0° |
| C7 | O13 | C14 | H14A | 110.5° | 60.0° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | H10 | 179.9° | 180.0° |
| H8 | C8 | C9 | C10 | 179.7° | 179.9° |
| H8 | C8 | C9 | H9 | 0.3° | 0.1° |
| H9 | C9 | C10 | H10 | 0.1° | 0.1° |
| O13 | C14 | C15 | H14 | 120.0° | 120.0° |
| O13 | C14 | C15 | H14A | 120.0° | 120.0° |
| O13 | C14 | H14 | H14A | 119.0° | 119.9° |
| O13 | C14 | C15 | C16 | 99.5° | 180.0° |
| O13 | C14 | C15 | H15 | 140.5° | 60.0° |
| O13 | C14 | C15 | H15A | 20.5° | 60.1° |
| C15 | C14 | H14 | H14A | 119.0° | 120.0° |
| C14 | C15 | C16 | H15 | 120.0° | 120.0° |
| C14 | C15 | C16 | H15A | 120.0° | 120.0° |
| C14 | C15 | H15 | H15A | 120.4° | 120.0° |
| C14 | C15 | C16 | O17 | 34.1° | 180.0° |
| C14 | C15 | C16 | H16 | 154.1° | 60.0° |
| C14 | C15 | C16 | H16A | 85.9° | 60.0° |
| H14 | C14 | C15 | C16 | 20.5° | 60.0° |
| H14 | C14 | C15 | H15 | 99.4° | 180.0° |
| H14 | C14 | C15 | H15A | 140.6° | 60.0° |
| H14A | C14 | C15 | C16 | 140.5° | 60.0° |
| H14A | C14 | C15 | H15 | 20.6° | 60.0° |
| H14A | C14 | C15 | H15A | 99.5° | 180.0° |
| C16 | C15 | H15 | H15A | 120.4° | 120.0° |
| C15 | C16 | O17 | H16 | 120.0° | 120.0° |
| C15 | C16 | O17 | H16A | 120.0° | 120.0° |
| C15 | C16 | H16 | H16A | 120.1° | 120.0° |
| C15 | C16 | O17 | C18 | 158.5° | 180.0° |
| H15 | C15 | C16 | O17 | 85.9° | 60.0° |
| H15 | C15 | C16 | H16 | 34.1° | 180.0° |
| H15 | C15 | C16 | H16A | 154.1° | 60.0° |
| H15A | C15 | C16 | O17 | 154.1° | 60.0° |
| H15A | C15 | C16 | H16 | 85.9° | 59.9° |
| H15A | C15 | C16 | H16A | 34.1° | 180.0° |
| O17 | C16 | H16 | H16A | 120.0° | 120.0° |
| C16 | O17 | C18 | C19 | 178.9° | 0.3° |
| C16 | O17 | C18 | C23 | 0.4° | 180.0° |
| H16 | C16 | O17 | C18 | 81.5° | 60.0° |
| H16A | C16 | O17 | C18 | 38.5° | 60.1° |
| O17 | C18 | C19 | C23 | 179.4° | 179.7° |
| O17 | C18 | C19 | C20 | 179.5° | 180.0° |
| O17 | C18 | C19 | H19 | 0.5° | 0.1° |
| O17 | C18 | C23 | C22 | 179.5° | 179.8° |
| O17 | C18 | C23 | H23 | 0.5° | 0.1° |
| C18 | C19 | C20 | H19 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.1° | 0.0° |
| C18 | C19 | C20 | H20 | 180.0° | 180.0° |
| C19 | C18 | C23 | C22 | 0.1° | 0.6° |
| C19 | C18 | C23 | H23 | 179.9° | 179.7° |
| C23 | C18 | C19 | C20 | 0.1° | 0.3° |
| C23 | C18 | C19 | H19 | 179.8° | 179.7° |
| C18 | C23 | C22 | C21 | 0.1° | 0.6° |
| C18 | C23 | C22 | H23 | 180.0° | 179.7° |
| C18 | C23 | C22 | F24 | 180.0° | 179.7° |
| C19 | C20 | C21 | H20 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 0.0° | 0.0° |
| C19 | C20 | C21 | H21 | 180.0° | 179.9° |
| H19 | C19 | C20 | C21 | 179.9° | 180.0° |
| H19 | C19 | C20 | H20 | 0.1° | 0.0° |
| C20 | C21 | C22 | H21 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 0.0° | 0.3° |
| C20 | C21 | C22 | F24 | 179.9° | 179.9° |
| H20 | C20 | C21 | C22 | 180.0° | 180.0° |
| H20 | C20 | C21 | H21 | 0.0° | 0.1° |
| C21 | C22 | C23 | F24 | 179.9° | 179.8° |
| C21 | C22 | C23 | H23 | 180.0° | 179.7° |
| H21 | C21 | C22 | C23 | 180.0° | 179.8° |
| H21 | C21 | C22 | F24 | 0.1° | 0.0° |
| F24 | C22 | C23 | H23 | 0.0° | 0.0° |
