JY7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | O1 | sing | 1.43Å | 1.43Å | |
| F1 | C1 | sing | 1.35Å | 1.37Å | |
| C2 | C1 | doub | 1.39Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C4 | sing | 1.38Å | 1.35Å | Aromatic |
| O1 | C3 | sing | 1.36Å | 1.37Å | |
| C3 | C6 | doub | 1.41Å | 1.43Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.42Å | Aromatic |
| C6 | C5 | sing | 1.42Å | 1.42Å | Aromatic |
| C6 | N1 | sing | 1.34Å | 1.38Å | Aromatic |
| C5 | C7 | sing | 1.46Å | 1.43Å | Aromatic |
| N1 | N2 | doub | 1.28Å | 1.34Å | Aromatic |
| C16 | C12 | sing | 1.51Å | 1.51Å | |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | N5 | sing | 1.32Å | 1.33Å | Aromatic |
| C12 | C11 | sing | 1.40Å | 1.41Å | Aromatic |
| C7 | C8 | doub | 1.41Å | 1.41Å | Aromatic |
| C7 | C9 | sing | 1.46Å | 1.43Å | Aromatic |
| N5 | C14 | doub | 1.32Å | 1.34Å | Aromatic |
| N2 | C8 | sing | 1.33Å | 1.33Å | Aromatic |
| C11 | C9 | sing | 1.48Å | 1.49Å | |
| C11 | C15 | doub | 1.40Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | N3 | sing | 1.37Å | 1.37Å | Aromatic |
| C9 | N4 | doub | 1.31Å | 1.33Å | Aromatic |
| N3 | N4 | sing | 1.40Å | 1.37Å | Aromatic |
| N3 | C10 | sing | 1.46Å | 1.46Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | H14 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | O1 | C3 | 118.1° | 117.0° |
| O1 | C17 | H7 | 109.5° | 109.5° |
| O1 | C17 | H8 | 109.5° | 109.5° |
| O1 | C17 | H9 | 109.5° | 109.5° |
| F1 | C1 | C2 | 117.7° | 119.6° |
| F1 | C1 | C4 | 118.2° | 119.6° |
| C1 | C2 | C3 | 118.3° | 120.8° |
| C2 | C1 | C4 | 124.0° | 120.7° |
| C1 | C2 | H14 | 120.8° | 119.6° |
| C2 | C3 | O1 | 123.8° | 120.2° |
| C2 | C3 | C6 | 121.0° | 119.6° |
| C3 | C2 | H14 | 120.9° | 119.5° |
| C1 | C4 | C5 | 119.1° | 119.6° |
| C1 | C4 | H1 | 120.4° | 120.2° |
| O1 | C3 | C6 | 115.2° | 120.1° |
| C3 | C6 | C5 | 118.1° | 119.1° |
| C3 | C6 | N1 | 119.7° | 121.8° |
| C4 | C5 | C6 | 119.4° | 120.1° |
| C4 | C5 | C7 | 122.9° | 122.7° |
| C5 | C4 | H1 | 120.5° | 120.2° |
| C5 | C6 | N1 | 122.0° | 119.2° |
| C6 | C5 | C7 | 117.7° | 117.1° |
| C6 | N1 | N2 | 119.9° | 123.2° |
| C5 | C7 | C8 | 114.3° | 117.4° |
| C5 | C7 | C9 | 140.8° | 135.8° |
| N1 | N2 | C8 | 119.0° | 123.7° |
| C16 | C12 | C13 | 119.8° | 120.5° |
| C16 | C12 | C11 | 123.7° | 120.5° |
| C12 | C16 | H11 | 109.5° | 109.4° |
| C12 | C16 | H12 | 109.5° | 109.5° |
| C12 | C16 | H13 | 109.5° | 109.4° |
| C12 | C13 | N5 | 124.9° | 120.9° |
| C13 | C12 | C11 | 116.5° | 119.0° |
| C12 | C13 | H5 | 117.5° | 119.5° |
| C13 | N5 | C14 | 117.0° | 122.0° |
| N5 | C13 | H5 | 117.5° | 119.6° |
| C12 | C11 | C9 | 121.4° | 120.9° |
| C12 | C11 | C15 | 119.6° | 118.2° |
| C8 | C7 | C9 | 104.8° | 106.8° |
| C7 | C8 | N2 | 126.5° | 119.4° |
| C7 | C8 | N3 | 106.8° | 106.7° |
| C7 | C9 | C11 | 131.6° | 126.3° |
| C7 | C9 | N4 | 110.6° | 107.4° |
| N5 | C14 | C15 | 124.0° | 120.9° |
| N5 | C14 | H10 | 118.0° | 119.5° |
| N2 | C8 | N3 | 126.6° | 133.9° |
| C9 | C11 | C15 | 118.9° | 120.9° |
| C11 | C9 | N4 | 117.8° | 126.3° |
| C11 | C15 | C14 | 117.9° | 119.0° |
| C11 | C15 | H6 | 121.0° | 120.5° |
| C14 | C15 | H6 | 121.0° | 120.5° |
| C15 | C14 | H10 | 118.0° | 119.6° |
| C8 | N3 | N4 | 110.6° | 109.4° |
| C8 | N3 | C10 | 130.6° | 125.3° |
| C9 | N4 | N3 | 107.1° | 109.7° |
| N4 | N3 | C10 | 118.8° | 125.3° |
| N3 | C10 | H2 | 109.5° | 109.4° |
| N3 | C10 | H3 | 109.5° | 109.5° |
| N3 | C10 | H4 | 109.5° | 109.4° |
| H2 | C10 | H3 | 109.4° | 109.5° |
| H2 | C10 | H4 | 109.5° | 109.5° |
| H3 | C10 | H4 | 109.5° | 109.5° |
| H7 | C17 | H8 | 109.4° | 109.5° |
| H7 | C17 | H9 | 109.5° | 109.4° |
| H8 | C17 | H9 | 109.5° | 109.5° |
| H11 | C16 | H12 | 109.4° | 109.5° |
| H11 | C16 | H13 | 109.5° | 109.5° |
| H12 | C16 | H13 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | O1 | C3 | C2 | 6.3° | 0.1° |
| C17 | O1 | C3 | C6 | 172.4° | 180.0° |
| O1 | C17 | H7 | H8 | 120.0° | 120.1° |
| O1 | C17 | H7 | H9 | 120.0° | 120.0° |
| O1 | C17 | H8 | H9 | 120.0° | 120.1° |
| F1 | C1 | C2 | C4 | 177.2° | 180.0° |
| F1 | C1 | C2 | C3 | 175.0° | 180.0° |
| F1 | C1 | C4 | C5 | 175.9° | 180.0° |
| F1 | C1 | C4 | H1 | 4.2° | 0.0° |
| F1 | C1 | C2 | H14 | 5.0° | 0.1° |
| C1 | C2 | C3 | H14 | 180.0° | 179.9° |
| C1 | C2 | C3 | O1 | 177.7° | 180.0° |
| C1 | C2 | C3 | C6 | 0.9° | 0.0° |
| C2 | C1 | C4 | C5 | 1.3° | 0.0° |
| C2 | C1 | C4 | H1 | 178.7° | 180.0° |
| C3 | C2 | C1 | C4 | 2.1° | 0.0° |
| C2 | C3 | O1 | C6 | 178.7° | 179.9° |
| C2 | C3 | C6 | C5 | 1.1° | 0.0° |
| C2 | C3 | C6 | N1 | 174.2° | 180.0° |
| C1 | C4 | C5 | H1 | 180.0° | 180.0° |
| C1 | C4 | C5 | C6 | 0.8° | 0.0° |
| C1 | C4 | C5 | C7 | 179.1° | 180.0° |
| C4 | C1 | C2 | H14 | 177.9° | 179.9° |
| O1 | C3 | C6 | C5 | 179.8° | 180.0° |
| O1 | C3 | C6 | N1 | 4.5° | 0.0° |
| C3 | O1 | C17 | H7 | 180.0° | 180.0° |
| C3 | O1 | C17 | H8 | 60.0° | 60.0° |
| C3 | O1 | C17 | H9 | 60.0° | 60.1° |
| O1 | C3 | C2 | H14 | 2.3° | 0.1° |
| C3 | C6 | C5 | C4 | 1.9° | 0.0° |
| C3 | C6 | C5 | N1 | 175.2° | 180.0° |
| C3 | C6 | C5 | C7 | 179.7° | 180.0° |
| C3 | C6 | N1 | N2 | 173.6° | 180.0° |
| C6 | C3 | C2 | H14 | 179.1° | 179.9° |
| C4 | C5 | C6 | C7 | 178.4° | 180.0° |
| C4 | C5 | C6 | N1 | 173.3° | 180.0° |
| C4 | C5 | C7 | C8 | 169.7° | 180.0° |
| C4 | C5 | C7 | C9 | 6.7° | 0.0° |
| C5 | C6 | N1 | N2 | 1.5° | 0.0° |
| C6 | C5 | C7 | C8 | 8.7° | 0.0° |
| C6 | C5 | C7 | C9 | 174.9° | 179.9° |
| C6 | C5 | C4 | H1 | 179.2° | 180.0° |
| N1 | C6 | C5 | C7 | 5.1° | 0.0° |
| C6 | N1 | N2 | C8 | 3.9° | 0.0° |
| C5 | C7 | C8 | C9 | 177.7° | 179.9° |
| C5 | C7 | C8 | N2 | 7.0° | 0.1° |
| C5 | C7 | C9 | C11 | 2.0° | 0.1° |
| C5 | C7 | C8 | N3 | 176.3° | 180.0° |
| C5 | C7 | C9 | N4 | 175.1° | 180.0° |
| C7 | C5 | C4 | H1 | 0.9° | 0.0° |
| N1 | N2 | C8 | C7 | 0.6° | 0.1° |
| N1 | N2 | C8 | N3 | 176.7° | 180.0° |
| C16 | C12 | C13 | C11 | 179.8° | 179.9° |
| C16 | C12 | C13 | N5 | 179.9° | 180.0° |
| C16 | C12 | C11 | C9 | 2.6° | 0.1° |
| C16 | C12 | C11 | C15 | 179.9° | 180.0° |
| C16 | C12 | C13 | H5 | 0.1° | 0.4° |
| C12 | C16 | H11 | H12 | 120.0° | 120.0° |
| C12 | C16 | H11 | H13 | 120.0° | 119.9° |
| C12 | C16 | H12 | H13 | 120.0° | 120.0° |
| C12 | C13 | N5 | H5 | 180.0° | 179.7° |
| C12 | C13 | N5 | C14 | 0.0° | 0.1° |
| C13 | C12 | C11 | C9 | 177.6° | 180.0° |
| C13 | C12 | C11 | C15 | 0.1° | 0.0° |
| C13 | C12 | C16 | H11 | 90.1° | 90.0° |
| C13 | C12 | C16 | H12 | 149.9° | 149.9° |
| C13 | C12 | C16 | H13 | 29.9° | 29.9° |
| N5 | C13 | C12 | C11 | 0.1° | 0.1° |
| C13 | N5 | C14 | C15 | 0.2° | 0.0° |
| C13 | N5 | C14 | H10 | 179.8° | 180.0° |
| C12 | C11 | C9 | C7 | 62.8° | 124.8° |
| C12 | C11 | C9 | C15 | 177.6° | 180.0° |
| C12 | C11 | C15 | C14 | 0.0° | 0.0° |
| C12 | C11 | C9 | N4 | 120.2° | 55.2° |
| C11 | C12 | C13 | H5 | 179.9° | 179.7° |
| C12 | C11 | C15 | H6 | 180.0° | 179.9° |
| C11 | C12 | C16 | H11 | 90.1° | 90.1° |
| C11 | C12 | C16 | H12 | 29.9° | 30.0° |
| C11 | C12 | C16 | H13 | 149.9° | 150.0° |
| C7 | C8 | N2 | N3 | 176.2° | 179.9° |
| C8 | C7 | C9 | C11 | 178.7° | 180.0° |
| C8 | C7 | C9 | N4 | 1.5° | 0.1° |
| C7 | C8 | N3 | N4 | 0.9° | 0.0° |
| C7 | C8 | N3 | C10 | 178.1° | 180.0° |
| C9 | C7 | C8 | N2 | 175.4° | 180.0° |
| C7 | C9 | C11 | N4 | 177.0° | 180.0° |
| C7 | C9 | C11 | C15 | 114.7° | 55.2° |
| C9 | C7 | C8 | N3 | 1.4° | 0.1° |
| C7 | C9 | N4 | N3 | 1.0° | 0.0° |
| N5 | C14 | C15 | C11 | 0.2° | 0.0° |
| N5 | C14 | C15 | H10 | 180.0° | 180.0° |
| C14 | N5 | C13 | H5 | 180.0° | 179.7° |
| N5 | C14 | C15 | H6 | 179.8° | 179.9° |
| N2 | C8 | N3 | N4 | 175.9° | 180.0° |
| N2 | C8 | N3 | C10 | 5.1° | 0.1° |
| C9 | C11 | C15 | C14 | 177.6° | 180.0° |
| C11 | C9 | N4 | N3 | 178.6° | 180.0° |
| C9 | C11 | C15 | H6 | 2.4° | 0.0° |
| C11 | C15 | C14 | H6 | 180.0° | 179.9° |
| C15 | C11 | C9 | N4 | 62.2° | 124.8° |
| C11 | C15 | C14 | H10 | 179.8° | 180.0° |
| C8 | N3 | N4 | C9 | 0.1° | 0.0° |
| C8 | N3 | N4 | C10 | 179.1° | 180.0° |
| C8 | N3 | C10 | H2 | 179.0° | 90.0° |
| C8 | N3 | C10 | H3 | 61.1° | 30.0° |
| C8 | N3 | C10 | H4 | 58.9° | 150.0° |
| C9 | N4 | N3 | C10 | 179.2° | 180.0° |
| N4 | N3 | C10 | H2 | 0.0° | 90.1° |
| N4 | N3 | C10 | H3 | 120.0° | 150.0° |
| N4 | N3 | C10 | H4 | 120.0° | 30.0° |
| N3 | C10 | H2 | H3 | 120.0° | 120.0° |
| N3 | C10 | H2 | H4 | 120.0° | 120.0° |
| N3 | C10 | H3 | H4 | 120.0° | 120.0° |
| H2 | C10 | H3 | H4 | 120.0° | 120.1° |
| H6 | C15 | C14 | H10 | 0.2° | 0.1° |
| H7 | C17 | H8 | H9 | 120.0° | 119.9° |
| H11 | C16 | H12 | H13 | 119.9° | 120.1° |
