3YY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C3 | sing | 1.38Å | 1.37Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C7 | doub | 1.38Å | 1.37Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
| C4 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| C5 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | C13 | doub | 1.39Å | 1.37Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | C7 | sing | 1.39Å | 1.37Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | C14 | doub | 1.39Å | 1.38Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | C14 | sing | 1.39Å | 1.38Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | N20 | sing | 1.36Å | 1.37Å | Aromatic |
| C10 | C12 | doub | 1.35Å | 1.38Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C15 | C11 | sing | 1.48Å | 1.44Å | Aromatic |
| C18 | C12 | sing | 1.51Å | 1.48Å | |
| C12 | C15 | sing | 1.41Å | 1.43Å | Aromatic |
| C13 | N20 | sing | 1.40Å | 1.39Å | Aromatic |
| C14 | F25 | sing | 1.35Å | 1.35Å | |
| N19 | C15 | doub | 1.32Å | 1.34Å | Aromatic |
| N21 | C16 | sing | 1.35Å | 1.37Å | |
| C16 | C18 | sing | 1.52Å | 1.50Å | |
| C16 | O23 | doub | 1.21Å | 1.22Å | |
| O24 | C17 | doub | 1.22Å | 1.23Å | |
| C17 | N21 | sing | 1.34Å | 1.36Å | |
| C17 | N22 | sing | 1.34Å | 1.37Å | |
| N22 | C18 | sing | 1.47Å | 1.46Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| N20 | N19 | sing | 1.40Å | 1.34Å | Aromatic |
| N21 | HN21 | sing | 0.97Å | 1.00Å | |
| N22 | HN22 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C3 | 120.9° | 120.1° |
| C2 | C1 | H1 | 119.5° | 120.0° |
| C1 | C2 | C6 | 119.9° | 120.1° |
| C1 | C2 | H2 | 120.1° | 120.0° |
| C3 | C1 | H1 | 119.5° | 120.0° |
| C1 | C3 | C7 | 119.9° | 120.1° |
| C1 | C3 | H3 | 120.0° | 119.9° |
| C6 | C2 | H2 | 120.1° | 119.9° |
| C2 | C6 | C13 | 118.3° | 119.9° |
| C2 | C6 | H6 | 120.8° | 120.0° |
| C7 | C3 | H3 | 120.0° | 120.0° |
| C3 | C7 | C13 | 118.4° | 119.9° |
| C3 | C7 | H7 | 120.8° | 120.0° |
| C11 | C4 | C8 | 120.5° | 119.9° |
| C11 | C4 | H4 | 119.7° | 120.0° |
| C4 | C11 | C5 | 120.2° | 119.8° |
| C4 | C11 | C15 | 119.2° | 120.1° |
| C8 | C4 | H4 | 119.8° | 120.1° |
| C4 | C8 | C14 | 119.0° | 120.1° |
| C4 | C8 | H8 | 120.5° | 119.9° |
| C11 | C5 | C9 | 119.4° | 119.9° |
| C11 | C5 | H5 | 120.3° | 120.1° |
| C5 | C11 | C15 | 120.6° | 120.1° |
| C9 | C5 | H5 | 120.3° | 120.0° |
| C5 | C9 | C14 | 120.2° | 120.1° |
| C5 | C9 | H9 | 119.9° | 120.0° |
| C13 | C6 | H6 | 120.9° | 120.0° |
| C6 | C13 | C7 | 122.6° | 119.9° |
| C6 | C13 | N20 | 119.4° | 120.1° |
| C13 | C7 | H7 | 120.8° | 120.1° |
| C7 | C13 | N20 | 118.0° | 120.0° |
| C14 | C8 | H8 | 120.5° | 120.0° |
| C8 | C14 | C9 | 120.7° | 120.2° |
| C8 | C14 | F25 | 119.4° | 119.9° |
| C14 | C9 | H9 | 119.9° | 119.9° |
| C9 | C14 | F25 | 120.0° | 119.9° |
| N20 | C10 | C12 | 105.4° | 107.9° |
| N20 | C10 | H10 | 127.3° | 126.0° |
| C10 | N20 | C13 | 126.5° | 126.0° |
| C10 | N20 | N19 | 114.2° | 108.0° |
| C12 | C10 | H10 | 127.3° | 126.1° |
| C10 | C12 | C18 | 126.3° | 126.1° |
| C10 | C12 | C15 | 104.9° | 107.8° |
| C11 | C15 | C12 | 130.8° | 125.9° |
| C11 | C15 | N19 | 117.6° | 126.0° |
| C18 | C12 | C15 | 128.7° | 126.1° |
| C12 | C18 | C16 | 109.9° | 110.6° |
| C12 | C18 | N22 | 110.7° | 110.6° |
| C12 | C18 | H18 | 105.7° | 110.6° |
| C12 | C15 | N19 | 111.6° | 108.1° |
| C13 | N20 | N19 | 119.2° | 126.0° |
| C15 | N19 | N20 | 103.8° | 108.2° |
| N21 | C16 | C18 | 108.2° | 105.7° |
| N21 | C16 | O23 | 126.5° | 127.1° |
| C16 | N21 | C17 | 112.7° | 111.6° |
| C16 | N21 | HN21 | 123.6° | 124.2° |
| C18 | C16 | O23 | 125.2° | 127.2° |
| C16 | C18 | N22 | 99.4° | 103.6° |
| C16 | C18 | H18 | 115.9° | 110.6° |
| O24 | C17 | N21 | 126.6° | 123.8° |
| O24 | C17 | N22 | 127.9° | 123.8° |
| N21 | C17 | N22 | 105.5° | 112.4° |
| C17 | N21 | HN21 | 123.6° | 124.2° |
| C17 | N22 | C18 | 114.1° | 106.6° |
| C17 | N22 | HN22 | 123.0° | 126.7° |
| N22 | C18 | H18 | 115.2° | 110.7° |
| C18 | N22 | HN22 | 123.0° | 126.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C3 | H1 | 180.0° | 179.6° |
| C1 | C2 | C6 | H2 | 180.0° | 179.9° |
| C2 | C1 | C3 | C7 | 0.1° | 0.3° |
| C2 | C1 | C3 | H3 | 179.9° | 179.7° |
| C1 | C2 | C6 | C13 | 0.3° | 0.0° |
| C1 | C2 | C6 | H6 | 179.7° | 180.0° |
| C3 | C1 | C2 | C6 | 0.1° | 0.1° |
| C3 | C1 | C2 | H2 | 179.9° | 180.0° |
| C1 | C3 | C7 | H3 | 180.0° | 180.0° |
| C1 | C3 | C7 | C13 | 0.2° | 0.5° |
| C1 | C3 | C7 | H7 | 179.8° | 180.0° |
| H1 | C1 | C2 | C6 | 179.9° | 179.7° |
| H1 | C1 | C2 | H2 | 0.1° | 0.4° |
| H1 | C1 | C3 | C7 | 179.9° | 179.9° |
| H1 | C1 | C3 | H3 | 0.1° | 0.1° |
| C2 | C6 | C13 | H6 | 180.0° | 180.0° |
| C2 | C6 | C13 | C7 | 0.2° | 0.2° |
| C2 | C6 | C13 | N20 | 179.6° | 180.0° |
| H2 | C2 | C6 | C13 | 179.8° | 179.9° |
| H2 | C2 | C6 | H6 | 0.2° | 0.1° |
| C3 | C7 | C13 | C6 | 0.0° | 0.5° |
| C3 | C7 | C13 | H7 | 180.0° | 179.5° |
| C3 | C7 | C13 | N20 | 179.8° | 179.8° |
| H3 | C3 | C7 | C13 | 179.9° | 179.5° |
| H3 | C3 | C7 | H7 | 0.2° | 0.0° |
| C11 | C4 | C8 | H4 | 180.0° | 179.7° |
| C4 | C11 | C5 | C15 | 179.4° | 180.0° |
| C4 | C11 | C5 | C9 | 1.1° | 0.5° |
| C4 | C11 | C5 | H5 | 178.9° | 179.7° |
| C11 | C4 | C8 | C14 | 0.4° | 0.3° |
| C11 | C4 | C8 | H8 | 179.6° | 179.7° |
| C4 | C11 | C15 | C12 | 141.6° | 43.2° |
| C4 | C11 | C15 | N19 | 38.4° | 136.9° |
| C8 | C4 | C11 | C5 | 1.2° | 0.0° |
| C4 | C8 | C14 | H8 | 180.0° | 180.0° |
| C4 | C8 | C14 | C9 | 0.4° | 0.1° |
| C8 | C4 | C11 | C15 | 179.4° | 180.0° |
| C4 | C8 | C14 | F25 | 179.7° | 179.9° |
| H4 | C4 | C11 | C5 | 178.8° | 179.8° |
| H4 | C4 | C8 | C14 | 179.6° | 180.0° |
| H4 | C4 | C8 | H8 | 0.4° | 0.0° |
| H4 | C4 | C11 | C15 | 0.6° | 0.3° |
| C11 | C5 | C9 | H5 | 180.0° | 179.3° |
| C11 | C5 | C9 | C14 | 0.3° | 0.7° |
| C11 | C5 | C9 | H9 | 179.7° | 179.2° |
| C5 | C11 | C15 | C12 | 38.9° | 136.9° |
| C5 | C11 | C15 | N19 | 141.0° | 43.1° |
| C5 | C9 | C14 | C8 | 0.4° | 0.4° |
| C5 | C9 | C14 | H9 | 180.0° | 179.9° |
| C9 | C5 | C11 | C15 | 179.5° | 179.5° |
| C5 | C9 | C14 | F25 | 179.6° | 179.5° |
| H5 | C5 | C9 | C14 | 179.7° | 180.0° |
| H5 | C5 | C9 | H9 | 0.3° | 0.1° |
| H5 | C5 | C11 | C15 | 0.5° | 0.2° |
| C6 | C13 | C7 | N20 | 179.8° | 179.8° |
| C6 | C13 | C7 | H7 | 179.9° | 180.0° |
| C6 | C13 | N20 | C10 | 30.1° | 180.0° |
| C6 | C13 | N20 | N19 | 152.3° | 0.1° |
| H6 | C6 | C13 | C7 | 179.8° | 179.8° |
| H6 | C6 | C13 | N20 | 0.4° | 0.0° |
| C7 | C13 | N20 | C10 | 150.0° | 0.2° |
| C7 | C13 | N20 | N19 | 27.5° | 179.7° |
| H7 | C7 | C13 | N20 | 0.1° | 0.2° |
| C8 | C14 | C9 | F25 | 180.0° | 180.0° |
| C8 | C14 | C9 | H9 | 179.6° | 179.4° |
| H8 | C8 | C14 | C9 | 179.6° | 180.0° |
| H8 | C8 | C14 | F25 | 0.4° | 0.0° |
| H9 | C9 | C14 | F25 | 0.4° | 0.6° |
| N20 | C10 | C12 | H10 | 180.0° | 179.8° |
| N20 | C10 | C12 | C18 | 179.9° | 180.0° |
| N20 | C10 | C12 | C15 | 0.2° | 0.0° |
| C10 | N20 | C13 | N19 | 177.6° | 179.9° |
| C10 | N20 | N19 | C15 | 0.2° | 0.0° |
| C10 | C12 | C15 | C11 | 179.7° | 180.0° |
| C10 | C12 | C18 | C15 | 179.9° | 179.9° |
| C12 | C10 | N20 | C13 | 177.7° | 180.0° |
| C10 | C12 | C15 | N19 | 0.3° | 0.0° |
| C10 | C12 | C18 | C16 | 79.3° | 94.4° |
| C10 | C12 | C18 | N22 | 29.5° | 19.8° |
| C10 | C12 | C18 | H18 | 154.9° | 142.9° |
| C12 | C10 | N20 | N19 | 0.0° | 0.0° |
| H10 | C10 | C12 | C18 | 0.1° | 0.2° |
| H10 | C10 | C12 | C15 | 179.8° | 179.8° |
| H10 | C10 | N20 | C13 | 2.3° | 0.2° |
| H10 | C10 | N20 | N19 | 180.0° | 179.8° |
| C11 | C15 | C12 | C18 | 0.3° | 0.0° |
| C11 | C15 | C12 | N19 | 179.9° | 180.0° |
| C11 | C15 | N19 | N20 | 179.7° | 180.0° |
| C18 | C12 | C15 | N19 | 179.8° | 180.0° |
| C12 | C18 | C16 | N21 | 114.1° | 118.3° |
| C12 | C18 | C16 | N22 | 116.2° | 118.5° |
| C12 | C18 | C16 | H18 | 119.7° | 122.8° |
| C12 | C18 | C16 | O23 | 66.4° | 61.5° |
| C12 | C18 | N22 | C17 | 114.4° | 118.1° |
| C12 | C18 | N22 | H18 | 119.8° | 122.9° |
| C12 | C18 | N22 | HN22 | 65.6° | 61.4° |
| C15 | C12 | C18 | C16 | 100.6° | 85.7° |
| C15 | C12 | C18 | N22 | 150.5° | 160.2° |
| C15 | C12 | C18 | H18 | 25.1° | 37.1° |
| C12 | C15 | N19 | N20 | 0.3° | 0.0° |
| C13 | N20 | N19 | C15 | 178.0° | 180.0° |
| N21 | C16 | C18 | O23 | 179.5° | 179.8° |
| C16 | N21 | C17 | O24 | 178.5° | 180.0° |
| C16 | N21 | C17 | HN21 | 180.0° | 179.6° |
| C16 | N21 | C17 | N22 | 1.7° | 0.3° |
| N21 | C16 | C18 | N22 | 2.0° | 0.2° |
| N21 | C16 | C18 | H18 | 126.2° | 118.9° |
| C18 | C16 | N21 | C17 | 2.5° | 0.0° |
| C16 | C18 | N22 | C17 | 1.1° | 0.4° |
| C16 | C18 | N22 | H18 | 124.6° | 118.6° |
| C18 | C16 | N21 | HN21 | 177.6° | 179.7° |
| C16 | C18 | N22 | HN22 | 178.8° | 179.9° |
| O23 | C16 | N21 | C17 | 177.0° | 179.8° |
| O23 | C16 | C18 | N22 | 177.4° | 180.0° |
| O23 | C16 | C18 | H18 | 53.3° | 61.3° |
| O23 | C16 | N21 | HN21 | 3.0° | 0.2° |
| O24 | C17 | N21 | N22 | 179.8° | 179.7° |
| O24 | C17 | N22 | C18 | 180.0° | 179.8° |
| O24 | C17 | N21 | HN21 | 1.5° | 0.4° |
| O24 | C17 | N22 | HN22 | 0.0° | 0.3° |
| N21 | C17 | N22 | C18 | 0.2° | 0.5° |
| N21 | C17 | N22 | HN22 | 179.8° | 180.0° |
| C17 | N22 | C18 | HN22 | 180.0° | 179.5° |
| C17 | N22 | C18 | H18 | 125.7° | 119.0° |
| N22 | C17 | N21 | HN21 | 178.3° | 180.0° |
| H18 | C18 | N22 | HN22 | 54.2° | 61.5° |
