4NY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C12 | sing | 1.74Å | 1.80Å | |
| C21 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| F | C20 | sing | 1.35Å | 1.35Å | |
| C22 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C16 | sing | 1.51Å | 1.51Å | |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | N | sing | 1.38Å | 1.35Å | Aromatic |
| C10 | C15 | doub | 1.40Å | 1.47Å | Aromatic |
| C16 | N | sing | 1.47Å | 1.46Å | |
| C14 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| N | C9 | sing | 1.36Å | 1.36Å | Aromatic |
| C15 | C8 | sing | 1.48Å | 1.48Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.42Å | 1.49Å | |
| C7 | C6 | doub | 1.38Å | 1.35Å | |
| C6 | C23 | sing | 1.43Å | 1.26Å | |
| C6 | C4 | sing | 1.48Å | 1.50Å | |
| C23 | N1 | trip | 1.14Å | 1.16Å | |
| C3 | C4 | doub | 1.40Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.37Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| C2 | C1 | doub | 1.40Å | 1.41Å | Aromatic |
| C5 | C | doub | 1.37Å | 1.38Å | Aromatic |
| C1 | C | sing | 1.40Å | 1.39Å | Aromatic |
| C1 | C24 | sing | 1.47Å | 1.49Å | |
| C24 | O | doub | 1.22Å | 1.22Å | |
| C24 | O1 | sing | 1.35Å | 1.33Å | |
| C22 | H1 | sing | 1.08Å | 1.08Å | |
| C14 | H2 | sing | 1.08Å | 1.08Å | |
| C16 | H3 | sing | 1.09Å | 1.10Å | |
| C16 | H4 | sing | 1.09Å | 1.10Å | |
| C18 | H5 | sing | 1.08Å | 1.08Å | |
| C19 | H6 | sing | 1.08Å | 1.08Å | |
| C21 | H7 | sing | 1.08Å | 1.08Å | |
| O1 | H8 | sing | 0.97Å | 0.95Å | |
| C2 | H9 | sing | 1.08Å | 1.08Å | |
| C3 | H10 | sing | 1.08Å | 1.08Å | |
| C5 | H11 | sing | 1.08Å | 1.08Å | |
| C | H12 | sing | 1.08Å | 1.08Å | |
| C7 | H13 | sing | 1.08Å | 1.08Å | |
| C13 | H14 | sing | 1.08Å | 1.08Å | |
| C11 | H15 | sing | 1.08Å | 1.08Å | |
| C9 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C12 | C11 | 117.7° | 119.7° |
| CL | C12 | C13 | 121.5° | 119.7° |
| C22 | C21 | C20 | 119.8° | 120.0° |
| C21 | C22 | C17 | 120.1° | 120.1° |
| C21 | C22 | H1 | 120.0° | 119.9° |
| C22 | C21 | H7 | 120.1° | 120.0° |
| C21 | C20 | F | 121.2° | 120.1° |
| C21 | C20 | C19 | 119.7° | 119.9° |
| C20 | C21 | H7 | 120.1° | 120.0° |
| C11 | C12 | C13 | 120.9° | 120.6° |
| C12 | C11 | C10 | 120.4° | 119.9° |
| C12 | C11 | H15 | 119.8° | 120.0° |
| C12 | C13 | C14 | 121.3° | 120.3° |
| C12 | C13 | H14 | 119.3° | 119.8° |
| F | C20 | C19 | 119.1° | 120.0° |
| C22 | C17 | C16 | 120.0° | 120.0° |
| C22 | C17 | C18 | 120.0° | 120.0° |
| C17 | C22 | H1 | 119.9° | 120.0° |
| C11 | C10 | N | 134.2° | 133.0° |
| C11 | C10 | C15 | 117.6° | 119.3° |
| C10 | C11 | H15 | 119.8° | 120.0° |
| C20 | C19 | C18 | 120.7° | 120.0° |
| C20 | C19 | H6 | 119.7° | 120.0° |
| C13 | C14 | C15 | 118.2° | 119.7° |
| C13 | C14 | H2 | 120.9° | 120.1° |
| C14 | C13 | H14 | 119.4° | 119.9° |
| C16 | C17 | C18 | 120.0° | 120.0° |
| C17 | C16 | N | 109.4° | 109.5° |
| C17 | C16 | H3 | 109.5° | 109.4° |
| C17 | C16 | H4 | 109.5° | 109.4° |
| C17 | C18 | C19 | 119.7° | 120.1° |
| C17 | C18 | H5 | 120.2° | 120.0° |
| C19 | C18 | H5 | 120.1° | 119.9° |
| C18 | C19 | H6 | 119.6° | 120.0° |
| N | C10 | C15 | 108.3° | 107.7° |
| C10 | N | C16 | 122.9° | 124.7° |
| C10 | N | C9 | 112.8° | 110.6° |
| C10 | C15 | C14 | 121.6° | 120.2° |
| C10 | C15 | C8 | 102.0° | 106.0° |
| C16 | N | C9 | 124.3° | 124.7° |
| N | C16 | H3 | 109.5° | 109.5° |
| N | C16 | H4 | 109.5° | 109.5° |
| C14 | C15 | C8 | 136.4° | 133.8° |
| C15 | C14 | H2 | 120.9° | 120.2° |
| N | C9 | C8 | 107.3° | 109.4° |
| N | C9 | H16 | 126.4° | 125.3° |
| C15 | C8 | C9 | 109.7° | 106.3° |
| C15 | C8 | C7 | 123.8° | 126.8° |
| C9 | C8 | C7 | 126.4° | 126.9° |
| C8 | C9 | H16 | 126.4° | 125.3° |
| C8 | C7 | C6 | 124.6° | 120.0° |
| C8 | C7 | H13 | 117.7° | 120.0° |
| C7 | C6 | C23 | 124.7° | 120.0° |
| C7 | C6 | C4 | 119.5° | 120.0° |
| C6 | C7 | H13 | 117.7° | 120.0° |
| C23 | C6 | C4 | 115.6° | 120.0° |
| C6 | C23 | N1 | 175.9° | 179.9° |
| C6 | C4 | C3 | 125.8° | 120.0° |
| C6 | C4 | C5 | 114.0° | 120.0° |
| C4 | C3 | C2 | 119.0° | 120.1° |
| C3 | C4 | C5 | 120.1° | 120.0° |
| C4 | C3 | H10 | 120.5° | 120.0° |
| C3 | C2 | C1 | 119.9° | 119.9° |
| C3 | C2 | H9 | 120.0° | 120.0° |
| C2 | C3 | H10 | 120.5° | 119.9° |
| C4 | C5 | C | 121.1° | 120.0° |
| C4 | C5 | H11 | 119.5° | 120.1° |
| C2 | C1 | C | 120.7° | 120.0° |
| C2 | C1 | C24 | 123.0° | 120.0° |
| C1 | C2 | H9 | 120.1° | 120.1° |
| C5 | C | C1 | 119.2° | 120.0° |
| C | C5 | H11 | 119.5° | 120.0° |
| C5 | C | H12 | 120.4° | 119.9° |
| C | C1 | C24 | 116.3° | 120.1° |
| C1 | C | H12 | 120.4° | 120.0° |
| C1 | C24 | O | 120.6° | 120.0° |
| C1 | C24 | O1 | 119.1° | 120.0° |
| O | C24 | O1 | 120.2° | 120.0° |
| C24 | O1 | H8 | 109.5° | 117.0° |
| H3 | C16 | H4 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C12 | C11 | C13 | 179.3° | 179.7° |
| CL | C12 | C11 | C10 | 178.4° | 180.0° |
| CL | C12 | C13 | C14 | 179.5° | 179.7° |
| CL | C12 | C13 | H14 | 0.5° | 0.3° |
| CL | C12 | C11 | H15 | 1.6° | 0.2° |
| C22 | C21 | C20 | H7 | 180.0° | 179.4° |
| C22 | C21 | C20 | F | 179.5° | 179.7° |
| C21 | C22 | C17 | H1 | 180.0° | 179.7° |
| C22 | C21 | C20 | C19 | 0.3° | 0.6° |
| C21 | C22 | C17 | C16 | 179.5° | 179.7° |
| C21 | C22 | C17 | C18 | 0.9° | 0.3° |
| C21 | C20 | F | C19 | 179.9° | 179.7° |
| C20 | C21 | C22 | C17 | 0.5° | 0.6° |
| C21 | C20 | C19 | C18 | 0.5° | 0.3° |
| C20 | C21 | C22 | H1 | 179.5° | 179.7° |
| C21 | C20 | C19 | H6 | 179.5° | 179.7° |
| C12 | C11 | C10 | H15 | 180.0° | 179.8° |
| C11 | C12 | C13 | C14 | 0.3° | 0.0° |
| C12 | C11 | C10 | N | 179.8° | 180.0° |
| C12 | C11 | C10 | C15 | 1.2° | 0.5° |
| C11 | C12 | C13 | H14 | 179.7° | 180.0° |
| C13 | C12 | C11 | C10 | 0.8° | 0.3° |
| C12 | C13 | C14 | H14 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.9° | 0.0° |
| C12 | C13 | C14 | H2 | 179.1° | 179.7° |
| C13 | C12 | C11 | H15 | 179.2° | 180.0° |
| F | C20 | C19 | C18 | 179.4° | 180.0° |
| F | C20 | C19 | H6 | 0.6° | 0.0° |
| F | C20 | C21 | H7 | 0.5° | 0.3° |
| C22 | C17 | C16 | C18 | 178.6° | 180.0° |
| C22 | C17 | C18 | C19 | 1.0° | 0.0° |
| C22 | C17 | C16 | N | 139.8° | 90.0° |
| C22 | C17 | C16 | H3 | 100.2° | 150.0° |
| C22 | C17 | C16 | H4 | 19.9° | 30.0° |
| C22 | C17 | C18 | H5 | 179.0° | 180.0° |
| C17 | C22 | C21 | H7 | 179.5° | 180.0° |
| C11 | C10 | N | C15 | 178.7° | 179.5° |
| C11 | C10 | N | C16 | 0.8° | 0.1° |
| C11 | C10 | C15 | C14 | 0.6° | 0.5° |
| C11 | C10 | N | C9 | 179.2° | 179.3° |
| C11 | C10 | C15 | C8 | 179.8° | 179.5° |
| C20 | C19 | C18 | C17 | 0.8° | 0.0° |
| C20 | C19 | C18 | H6 | 180.0° | 180.0° |
| C20 | C19 | C18 | H5 | 179.2° | 180.0° |
| C19 | C20 | C21 | H7 | 179.7° | 180.0° |
| C13 | C14 | C15 | C10 | 0.5° | 0.3° |
| C13 | C14 | C15 | H2 | 180.0° | 179.7° |
| C13 | C14 | C15 | C8 | 178.9° | 179.7° |
| C16 | C17 | C18 | C19 | 179.6° | 180.0° |
| C17 | C16 | N | C10 | 59.4° | 85.0° |
| C17 | C16 | N | H3 | 120.0° | 120.0° |
| C17 | C16 | N | H4 | 120.0° | 120.0° |
| C17 | C16 | N | C9 | 120.6° | 95.8° |
| C16 | C17 | C22 | H1 | 0.5° | 0.0° |
| C17 | C16 | H3 | H4 | 120.0° | 120.0° |
| C16 | C17 | C18 | H5 | 0.4° | 0.0° |
| C17 | C18 | C19 | H5 | 180.0° | 180.0° |
| C18 | C17 | C16 | N | 41.6° | 90.0° |
| C18 | C17 | C22 | H1 | 179.1° | 180.0° |
| C18 | C17 | C16 | H3 | 78.4° | 30.0° |
| C18 | C17 | C16 | H4 | 161.5° | 150.0° |
| C17 | C18 | C19 | H6 | 179.2° | 180.0° |
| C10 | N | C16 | C9 | 180.0° | 179.1° |
| N | C10 | C15 | C14 | 179.6° | 179.9° |
| N | C10 | C15 | C8 | 0.9° | 0.1° |
| C10 | N | C9 | C8 | 0.2° | 0.2° |
| C10 | N | C16 | H3 | 179.4° | 35.0° |
| C10 | N | C16 | H4 | 60.6° | 155.0° |
| N | C10 | C11 | H15 | 0.2° | 0.2° |
| C10 | N | C9 | H16 | 179.8° | 179.3° |
| C15 | C10 | N | C16 | 179.5° | 179.5° |
| C10 | C15 | C14 | C8 | 179.4° | 180.0° |
| C15 | C10 | N | C9 | 0.5° | 0.2° |
| C10 | C15 | C8 | C9 | 1.1° | 0.0° |
| C10 | C15 | C8 | C7 | 176.8° | 180.0° |
| C10 | C15 | C14 | H2 | 179.6° | 179.9° |
| C15 | C10 | C11 | H15 | 178.8° | 179.7° |
| C16 | N | C9 | C8 | 179.8° | 179.5° |
| N | C16 | H3 | H4 | 120.1° | 120.0° |
| C16 | N | C9 | H16 | 0.2° | 0.0° |
| C14 | C15 | C8 | C9 | 179.5° | 180.0° |
| C14 | C15 | C8 | C7 | 2.6° | 0.0° |
| C15 | C14 | C13 | H14 | 179.1° | 180.0° |
| N | C9 | C8 | C15 | 0.8° | 0.1° |
| N | C9 | C8 | H16 | 180.0° | 179.5° |
| N | C9 | C8 | C7 | 177.0° | 179.9° |
| C9 | N | C16 | H3 | 0.6° | 144.2° |
| C9 | N | C16 | H4 | 119.5° | 24.1° |
| C15 | C8 | C9 | C7 | 177.8° | 180.0° |
| C15 | C8 | C7 | C6 | 150.1° | 162.7° |
| C8 | C15 | C14 | H2 | 1.1° | 0.1° |
| C15 | C8 | C7 | H13 | 29.8° | 17.4° |
| C15 | C8 | C9 | H16 | 179.1° | 179.4° |
| C9 | C8 | C7 | C6 | 27.4° | 17.3° |
| C9 | C8 | C7 | H13 | 152.6° | 162.7° |
| C8 | C7 | C6 | H13 | 180.0° | 180.0° |
| C8 | C7 | C6 | C23 | 6.9° | 7.1° |
| C8 | C7 | C6 | C4 | 177.9° | 172.9° |
| C7 | C8 | C9 | H16 | 3.0° | 0.6° |
| C7 | C6 | C23 | C4 | 175.3° | 180.0° |
| C7 | C6 | C23 | N1 | 145.9° | 47.8° |
| C7 | C6 | C4 | C3 | 44.4° | 115.0° |
| C7 | C6 | C4 | C5 | 132.7° | 65.0° |
| C23 | C6 | C4 | C3 | 140.1° | 65.0° |
| C23 | C6 | C4 | C5 | 42.9° | 115.0° |
| C23 | C6 | C7 | H13 | 173.2° | 172.9° |
| C4 | C6 | C23 | N1 | 38.7° | 132.2° |
| C6 | C4 | C3 | C5 | 176.9° | 180.0° |
| C6 | C4 | C3 | C2 | 178.7° | 180.0° |
| C6 | C4 | C5 | C | 178.6° | 180.0° |
| C6 | C4 | C3 | H10 | 1.3° | 0.0° |
| C6 | C4 | C5 | H11 | 1.4° | 0.0° |
| C4 | C6 | C7 | H13 | 2.0° | 7.1° |
| C4 | C3 | C2 | H10 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 1.1° | 0.1° |
| C3 | C4 | C5 | C | 1.4° | 0.0° |
| C4 | C3 | C2 | H9 | 178.9° | 180.0° |
| C3 | C4 | C5 | H11 | 178.6° | 180.0° |
| C2 | C3 | C4 | C5 | 1.8° | 0.0° |
| C3 | C2 | C1 | H9 | 180.0° | 180.0° |
| C3 | C2 | C1 | C | 0.1° | 0.0° |
| C3 | C2 | C1 | C24 | 179.1° | 179.8° |
| C4 | C5 | C | H11 | 180.0° | 180.0° |
| C4 | C5 | C | C1 | 0.2° | 0.0° |
| C5 | C4 | C3 | H10 | 178.2° | 180.0° |
| C4 | C5 | C | H12 | 179.7° | 179.7° |
| C2 | C1 | C | C5 | 0.5° | 0.0° |
| C2 | C1 | C | C24 | 179.1° | 179.8° |
| C2 | C1 | C24 | O | 26.0° | 179.7° |
| C2 | C1 | C24 | O1 | 156.1° | 0.1° |
| C1 | C2 | C3 | H10 | 178.9° | 180.0° |
| C2 | C1 | C | H12 | 179.5° | 179.7° |
| C5 | C | C1 | H12 | 180.0° | 179.7° |
| C5 | C | C1 | C24 | 179.6° | 179.8° |
| C | C1 | C24 | O | 153.1° | 0.1° |
| C | C1 | C24 | O1 | 24.8° | 179.7° |
| C | C1 | C2 | H9 | 179.9° | 180.0° |
| C1 | C | C5 | H11 | 179.8° | 180.0° |
| C1 | C24 | O | O1 | 177.9° | 179.6° |
| C1 | C24 | O1 | H8 | 177.9° | 179.7° |
| C24 | C1 | C2 | H9 | 0.9° | 0.2° |
| C24 | C1 | C | H12 | 0.4° | 0.1° |
| O | C24 | O1 | H8 | 0.0° | 0.1° |
| H1 | C22 | C21 | H7 | 0.5° | 0.3° |
| H2 | C14 | C13 | H14 | 0.9° | 0.3° |
| H5 | C18 | C19 | H6 | 0.8° | 0.0° |
| H9 | C2 | C3 | H10 | 1.1° | 0.0° |
| H11 | C5 | C | H12 | 0.2° | 0.3° |
