JY6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C9 | doub | 1.40Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C14 | sing | 1.40Å | 1.41Å | Aromatic |
| C9 | C8 | sing | 1.47Å | 1.43Å | |
| C14 | N | sing | 1.39Å | 1.38Å | |
| C8 | O | doub | 1.22Å | 1.25Å | |
| C8 | C7 | sing | 1.48Å | 1.38Å | |
| N | C7 | sing | 1.38Å | 1.38Å | |
| C7 | C6 | doub | 1.38Å | 1.42Å | |
| C6 | C4 | sing | 1.48Å | 1.46Å | |
| C6 | C15 | sing | 1.48Å | 1.38Å | |
| C5 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.40Å | 1.41Å | Aromatic |
| O1 | C15 | doub | 1.22Å | 1.25Å | |
| C15 | N1 | sing | 1.34Å | 1.38Å | |
| C | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | N1 | sing | 1.39Å | 1.38Å | |
| C3 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | H9 | sing | 0.97Å | 1.00Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N | H8 | sing | 0.97Å | 1.00Å | |
| C | H | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C11 | C10 | 120.8° | 120.1° |
| C11 | C12 | C13 | 120.7° | 120.7° |
| C12 | C11 | H5 | 119.6° | 119.9° |
| C11 | C12 | H6 | 119.7° | 119.7° |
| C11 | C10 | C9 | 119.8° | 119.7° |
| C11 | C10 | H4 | 120.1° | 120.1° |
| C10 | C11 | H5 | 119.6° | 120.0° |
| C12 | C13 | C14 | 118.4° | 120.2° |
| C13 | C12 | H6 | 119.7° | 119.6° |
| C12 | C13 | H7 | 120.8° | 119.9° |
| C10 | C9 | C14 | 118.5° | 120.2° |
| C10 | C9 | C8 | 136.0° | 132.8° |
| C9 | C10 | H4 | 120.1° | 120.2° |
| C13 | C14 | C9 | 121.8° | 119.1° |
| C13 | C14 | N | 129.9° | 131.3° |
| C14 | C13 | H7 | 120.8° | 119.9° |
| C14 | C9 | C8 | 105.5° | 107.0° |
| C9 | C14 | N | 108.3° | 109.6° |
| C9 | C8 | O | 123.6° | 127.4° |
| C9 | C8 | C7 | 109.3° | 105.2° |
| C14 | N | C7 | 109.7° | 110.9° |
| C14 | N | H8 | 125.2° | 124.6° |
| O | C8 | C7 | 127.0° | 127.4° |
| C8 | C7 | N | 107.2° | 107.3° |
| C8 | C7 | C6 | 131.9° | 126.4° |
| N | C7 | C6 | 120.9° | 126.3° |
| C7 | N | H8 | 125.2° | 124.6° |
| C7 | C6 | C4 | 125.6° | 127.5° |
| C7 | C6 | C15 | 128.1° | 127.5° |
| C4 | C6 | C15 | 106.3° | 105.0° |
| C6 | C4 | C5 | 134.9° | 133.2° |
| C6 | C4 | C3 | 106.6° | 106.5° |
| C6 | C15 | O1 | 129.6° | 126.1° |
| C6 | C15 | N1 | 109.8° | 107.8° |
| C4 | C5 | C | 119.8° | 119.7° |
| C5 | C4 | C3 | 118.5° | 120.3° |
| C4 | C5 | H3 | 120.1° | 120.1° |
| C5 | C | C1 | 120.8° | 120.1° |
| C | C5 | H3 | 120.1° | 120.2° |
| C5 | C | H | 119.6° | 119.9° |
| C4 | C3 | N1 | 108.1° | 109.3° |
| C4 | C3 | C2 | 121.8° | 119.1° |
| O1 | C15 | N1 | 120.6° | 126.1° |
| C15 | N1 | C3 | 109.2° | 111.4° |
| C15 | N1 | H9 | 125.4° | 124.3° |
| C | C1 | C2 | 120.6° | 120.7° |
| C | C1 | H1 | 119.7° | 119.7° |
| C1 | C | H | 119.6° | 120.0° |
| N1 | C3 | C2 | 130.1° | 131.6° |
| C3 | N1 | H9 | 125.4° | 124.3° |
| C3 | C2 | C1 | 118.4° | 120.1° |
| C3 | C2 | H2 | 120.8° | 120.0° |
| C2 | C1 | H1 | 119.7° | 119.6° |
| C1 | C2 | H2 | 120.8° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C11 | C10 | H5 | 180.0° | 180.0° |
| C11 | C12 | C13 | H6 | 180.0° | 180.0° |
| C12 | C11 | C10 | C9 | 0.1° | 0.0° |
| C11 | C12 | C13 | C14 | 0.2° | 0.1° |
| C12 | C11 | C10 | H4 | 179.9° | 180.0° |
| C11 | C12 | C13 | H7 | 179.9° | 180.0° |
| C10 | C11 | C12 | C13 | 0.1° | 0.1° |
| C11 | C10 | C9 | H4 | 180.0° | 180.0° |
| C11 | C10 | C9 | C14 | 0.2° | 0.0° |
| C11 | C10 | C9 | C8 | 179.0° | 179.7° |
| C10 | C11 | C12 | H6 | 179.9° | 180.0° |
| C12 | C13 | C14 | H7 | 180.0° | 179.9° |
| C12 | C13 | C14 | C9 | 0.1° | 0.1° |
| C12 | C13 | C14 | N | 179.2° | 180.0° |
| C13 | C12 | C11 | H5 | 180.0° | 179.9° |
| C10 | C9 | C14 | C13 | 0.1° | 0.1° |
| C10 | C9 | C14 | C8 | 179.5° | 179.8° |
| C10 | C9 | C14 | N | 179.5° | 180.0° |
| C10 | C9 | C8 | O | 1.6° | 0.3° |
| C10 | C9 | C8 | C7 | 179.0° | 179.7° |
| C9 | C10 | C11 | H5 | 179.8° | 179.9° |
| C13 | C14 | C9 | N | 179.4° | 179.9° |
| C13 | C14 | C9 | C8 | 179.3° | 179.7° |
| C13 | C14 | N | C7 | 179.0° | 179.5° |
| C13 | C14 | N | H8 | 1.0° | 0.2° |
| C14 | C13 | C12 | H6 | 179.8° | 179.9° |
| C14 | C9 | C8 | O | 179.0° | 180.0° |
| C14 | C9 | C8 | C7 | 0.3° | 0.1° |
| C9 | C14 | N | C7 | 0.3° | 0.5° |
| C9 | C14 | N | H8 | 179.7° | 179.8° |
| C14 | C9 | C10 | H4 | 179.8° | 180.0° |
| C9 | C14 | C13 | H7 | 179.9° | 180.0° |
| C8 | C9 | C14 | N | 0.0° | 0.2° |
| C9 | C8 | O | C7 | 179.2° | 180.0° |
| C9 | C8 | C7 | N | 0.5° | 0.3° |
| C9 | C8 | C7 | C6 | 179.9° | 180.0° |
| C8 | C9 | C10 | H4 | 1.0° | 0.3° |
| C14 | N | C7 | C8 | 0.5° | 0.5° |
| C14 | N | C7 | H8 | 180.0° | 179.7° |
| C14 | N | C7 | C6 | 179.8° | 179.9° |
| N | C14 | C13 | H7 | 0.8° | 0.1° |
| O | C8 | C7 | N | 178.8° | 179.7° |
| O | C8 | C7 | C6 | 0.8° | 0.1° |
| C8 | C7 | N | C6 | 179.7° | 179.6° |
| C8 | C7 | C6 | C4 | 6.3° | 9.0° |
| C8 | C7 | C6 | C15 | 176.6° | 170.9° |
| C8 | C7 | N | H8 | 179.5° | 179.8° |
| N | C7 | C6 | C4 | 174.1° | 170.6° |
| N | C7 | C6 | C15 | 3.0° | 9.5° |
| C7 | C6 | C4 | C15 | 177.6° | 179.9° |
| C7 | C6 | C4 | C5 | 1.9° | 0.0° |
| C7 | C6 | C4 | C3 | 177.5° | 180.0° |
| C7 | C6 | C15 | O1 | 2.9° | 0.0° |
| C7 | C6 | C15 | N1 | 177.4° | 179.9° |
| C6 | C7 | N | H8 | 0.2° | 0.2° |
| C6 | C4 | C5 | C3 | 179.4° | 179.9° |
| C6 | C4 | C5 | C | 179.4° | 179.7° |
| C4 | C6 | C15 | O1 | 179.6° | 179.9° |
| C4 | C6 | C15 | N1 | 0.2° | 0.2° |
| C6 | C4 | C3 | N1 | 0.0° | 0.2° |
| C6 | C4 | C3 | C2 | 179.7° | 179.8° |
| C6 | C4 | C5 | H3 | 0.5° | 0.0° |
| C15 | C6 | C4 | C5 | 179.6° | 179.9° |
| C15 | C6 | C4 | C3 | 0.1° | 0.0° |
| C6 | C15 | O1 | N1 | 179.7° | 179.9° |
| C6 | C15 | N1 | C3 | 0.2° | 0.3° |
| C6 | C15 | N1 | H9 | 179.8° | 180.0° |
| C4 | C5 | C | H3 | 180.0° | 179.7° |
| C4 | C5 | C | C1 | 0.1° | 0.3° |
| C5 | C4 | C3 | N1 | 179.5° | 179.9° |
| C5 | C4 | C3 | C2 | 0.1° | 0.1° |
| C4 | C5 | C | H | 179.9° | 180.0° |
| C | C5 | C4 | C3 | 0.0° | 0.3° |
| C5 | C | C1 | H | 180.0° | 179.7° |
| C5 | C | C1 | C2 | 0.1° | 0.1° |
| C5 | C | C1 | H1 | 179.9° | 179.9° |
| C4 | C3 | N1 | C15 | 0.2° | 0.3° |
| C4 | C3 | N1 | C2 | 179.6° | 180.0° |
| C4 | C3 | C2 | C1 | 0.1° | 0.0° |
| C4 | C3 | N1 | H9 | 179.8° | 180.0° |
| C3 | C4 | C5 | H3 | 180.0° | 180.0° |
| C4 | C3 | C2 | H2 | 179.9° | 180.0° |
| O1 | C15 | N1 | C3 | 179.6° | 179.8° |
| O1 | C15 | N1 | H9 | 0.5° | 0.2° |
| C15 | N1 | C3 | H9 | 180.0° | 179.7° |
| C15 | N1 | C3 | C2 | 179.8° | 179.7° |
| C | C1 | C2 | C3 | 0.0° | 0.0° |
| C | C1 | C2 | H1 | 180.0° | 180.0° |
| C1 | C | C5 | H3 | 179.9° | 180.0° |
| C | C1 | C2 | H2 | 180.0° | 180.0° |
| N1 | C3 | C2 | C1 | 179.5° | 179.9° |
| N1 | C3 | C2 | H2 | 0.6° | 0.0° |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C2 | C3 | N1 | H9 | 0.2° | 0.0° |
| C3 | C2 | C1 | H1 | 180.0° | 180.0° |
| C2 | C1 | C | H | 179.9° | 179.8° |
| H1 | C1 | C2 | H2 | 0.0° | 0.0° |
| H1 | C1 | C | H | 0.1° | 0.1° |
| H3 | C5 | C | H | 0.1° | 0.3° |
| H4 | C10 | C11 | H5 | 0.2° | 0.1° |
| H5 | C11 | C12 | H6 | 0.0° | 0.1° |
| H6 | C12 | C13 | H7 | 0.1° | 0.0° |
