JY4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | O17 | sing | 1.43Å | 1.43Å | |
| C10 | C8 | sing | 1.51Å | 1.46Å | |
| O17 | C6 | sing | 1.36Å | 1.40Å | |
| C8 | N14 | sing | 1.34Å | 1.33Å | Aromatic |
| C8 | C4 | doub | 1.37Å | 1.42Å | Aromatic |
| N14 | N16 | sing | 1.40Å | 1.34Å | Aromatic |
| C1 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C3 | sing | 1.39Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.40Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.47Å | 1.39Å | Aromatic |
| C4 | C9 | sing | 1.47Å | 1.38Å | Aromatic |
| C3 | C5 | doub | 1.42Å | 1.39Å | Aromatic |
| N16 | C9 | doub | 1.32Å | 1.36Å | Aromatic |
| C7 | O18 | sing | 1.36Å | 1.38Å | |
| C7 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | N15 | sing | 1.35Å | 1.33Å | Aromatic |
| O18 | C12 | sing | 1.43Å | 1.43Å | |
| C5 | C2 | sing | 1.40Å | 1.38Å | Aromatic |
| C5 | N13 | sing | 1.34Å | 1.34Å | Aromatic |
| N15 | N13 | doub | 1.28Å | 1.25Å | Aromatic |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.08Å | 1.08Å | |
| N14 | H12 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | O17 | C6 | 110.7° | 117.0° |
| O17 | C11 | H5 | 109.5° | 109.4° |
| O17 | C11 | H6 | 109.5° | 109.5° |
| O17 | C11 | H7 | 109.5° | 109.5° |
| C10 | C8 | N14 | 116.7° | 126.1° |
| C10 | C8 | C4 | 130.2° | 126.0° |
| C8 | C10 | H1 | 109.5° | 109.5° |
| C8 | C10 | H2 | 109.5° | 109.5° |
| C8 | C10 | H3 | 109.5° | 109.5° |
| O17 | C6 | C1 | 123.3° | 119.8° |
| O17 | C6 | C7 | 117.6° | 119.9° |
| N14 | C8 | C4 | 113.1° | 107.9° |
| C8 | N14 | N16 | 103.5° | 109.8° |
| C8 | N14 | H12 | 128.3° | 125.1° |
| C8 | C4 | C3 | 141.6° | 136.4° |
| C8 | C4 | C9 | 102.9° | 106.9° |
| N14 | N16 | C9 | 113.5° | 109.0° |
| N16 | N14 | H12 | 128.2° | 125.1° |
| C6 | C1 | C3 | 119.6° | 119.7° |
| C1 | C6 | C7 | 119.1° | 120.3° |
| C6 | C1 | H4 | 120.2° | 120.2° |
| C1 | C3 | C4 | 122.8° | 122.4° |
| C1 | C3 | C5 | 121.6° | 120.4° |
| C3 | C1 | H4 | 120.2° | 120.2° |
| C6 | C7 | O18 | 117.3° | 119.6° |
| C6 | C7 | C2 | 120.6° | 120.7° |
| C3 | C4 | C9 | 115.5° | 116.7° |
| C4 | C3 | C5 | 115.7° | 117.1° |
| C4 | C9 | N16 | 107.0° | 106.5° |
| C4 | C9 | N15 | 126.2° | 118.5° |
| C3 | C5 | C2 | 118.2° | 119.0° |
| C3 | C5 | N13 | 122.8° | 120.0° |
| N16 | C9 | N15 | 126.8° | 135.0° |
| O18 | C7 | C2 | 122.1° | 119.6° |
| C7 | O18 | C12 | 112.1° | 117.0° |
| C7 | C2 | C5 | 120.9° | 119.9° |
| C7 | C2 | H11 | 119.6° | 120.1° |
| C9 | N15 | N13 | 116.8° | 123.2° |
| O18 | C12 | H8 | 109.5° | 109.5° |
| O18 | C12 | H9 | 109.5° | 109.5° |
| O18 | C12 | H10 | 109.5° | 109.5° |
| C2 | C5 | N13 | 119.1° | 121.1° |
| C5 | C2 | H11 | 119.5° | 120.0° |
| C5 | N13 | N15 | 123.0° | 124.4° |
| H1 | C10 | H2 | 109.4° | 109.5° |
| H1 | C10 | H3 | 109.5° | 109.4° |
| H2 | C10 | H3 | 109.5° | 109.5° |
| H5 | C11 | H6 | 109.4° | 109.5° |
| H5 | C11 | H7 | 109.5° | 109.5° |
| H6 | C11 | H7 | 109.5° | 109.5° |
| H8 | C12 | H9 | 109.4° | 109.5° |
| H8 | C12 | H10 | 109.5° | 109.5° |
| H9 | C12 | H10 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | O17 | C6 | C1 | 1.5° | 0.2° |
| C11 | O17 | C6 | C7 | 178.4° | 180.0° |
| O17 | C11 | H5 | H6 | 120.0° | 120.0° |
| O17 | C11 | H5 | H7 | 120.0° | 120.0° |
| O17 | C11 | H6 | H7 | 120.0° | 120.0° |
| C10 | C8 | N14 | C4 | 179.3° | 180.0° |
| C10 | C8 | N14 | N16 | 180.0° | 179.8° |
| C10 | C8 | C4 | C3 | 0.2° | 0.0° |
| C10 | C8 | C4 | C9 | 179.7° | 179.7° |
| C8 | C10 | H1 | H2 | 120.0° | 120.0° |
| C8 | C10 | H1 | H3 | 120.0° | 120.0° |
| C8 | C10 | H2 | H3 | 120.0° | 120.1° |
| C10 | C8 | N14 | H12 | 0.0° | 0.1° |
| O17 | C6 | C1 | C7 | 179.9° | 179.8° |
| O17 | C6 | C1 | C3 | 179.6° | 180.0° |
| O17 | C6 | C7 | O18 | 0.6° | 0.2° |
| O17 | C6 | C7 | C2 | 179.3° | 180.0° |
| O17 | C6 | C1 | H4 | 0.4° | 0.1° |
| C6 | O17 | C11 | H5 | 180.0° | 60.1° |
| C6 | O17 | C11 | H6 | 60.0° | 59.9° |
| C6 | O17 | C11 | H7 | 60.0° | 180.0° |
| C8 | N14 | N16 | H12 | 180.0° | 179.6° |
| N14 | C8 | C4 | C3 | 179.0° | 180.0° |
| N14 | C8 | C4 | C9 | 0.5° | 0.3° |
| C8 | N14 | N16 | C9 | 0.6° | 0.1° |
| N14 | C8 | C10 | H1 | 90.3° | 90.0° |
| N14 | C8 | C10 | H2 | 149.7° | 150.0° |
| N14 | C8 | C10 | H3 | 29.7° | 29.9° |
| C4 | C8 | N14 | N16 | 0.7° | 0.3° |
| C8 | C4 | C3 | C1 | 0.3° | 0.2° |
| C8 | C4 | C3 | C9 | 179.5° | 179.7° |
| C8 | C4 | C3 | C5 | 179.4° | 179.7° |
| C8 | C4 | C9 | N16 | 0.1° | 0.2° |
| C8 | C4 | C9 | N15 | 178.7° | 179.8° |
| C4 | C8 | C10 | H1 | 90.5° | 90.0° |
| C4 | C8 | C10 | H2 | 29.5° | 30.0° |
| C4 | C8 | C10 | H3 | 149.5° | 150.0° |
| C4 | C8 | N14 | H12 | 179.3° | 179.9° |
| N14 | N16 | C9 | C4 | 0.4° | 0.0° |
| N14 | N16 | C9 | N15 | 179.2° | 180.0° |
| C6 | C1 | C3 | H4 | 180.0° | 179.9° |
| C6 | C1 | C3 | C4 | 178.9° | 180.0° |
| C6 | C1 | C3 | C5 | 0.1° | 0.1° |
| C1 | C6 | C7 | O18 | 179.3° | 180.0° |
| C1 | C6 | C7 | C2 | 0.6° | 0.2° |
| C3 | C1 | C6 | C7 | 0.3° | 0.1° |
| C1 | C3 | C4 | C5 | 179.1° | 179.9° |
| C1 | C3 | C4 | C9 | 179.7° | 180.0° |
| C1 | C3 | C5 | C2 | 0.3° | 0.1° |
| C1 | C3 | C5 | N13 | 179.2° | 180.0° |
| C6 | C7 | O18 | C2 | 178.7° | 179.8° |
| C6 | C7 | O18 | C12 | 164.1° | 180.0° |
| C6 | C7 | C2 | C5 | 0.8° | 0.2° |
| C7 | C6 | C1 | H4 | 179.7° | 179.9° |
| C6 | C7 | C2 | H11 | 179.2° | 179.8° |
| C3 | C4 | C9 | N16 | 179.6° | 180.0° |
| C3 | C4 | C9 | N15 | 1.6° | 0.0° |
| C4 | C3 | C5 | C2 | 178.9° | 180.0° |
| C4 | C3 | C5 | N13 | 0.1° | 0.1° |
| C4 | C3 | C1 | H4 | 1.0° | 0.1° |
| C9 | C4 | C3 | C5 | 1.2° | 0.0° |
| C4 | C9 | N16 | N15 | 178.8° | 180.0° |
| C4 | C9 | N15 | N13 | 0.7° | 0.0° |
| C3 | C5 | C2 | C7 | 0.6° | 0.1° |
| C3 | C5 | C2 | N13 | 179.0° | 179.9° |
| C3 | C5 | N13 | N15 | 0.9° | 0.1° |
| C5 | C3 | C1 | H4 | 179.9° | 180.0° |
| C3 | C5 | C2 | H11 | 179.4° | 179.8° |
| N16 | C9 | N15 | N13 | 179.3° | 180.0° |
| C9 | N16 | N14 | H12 | 179.3° | 179.8° |
| O18 | C7 | C2 | C5 | 179.4° | 180.0° |
| C7 | O18 | C12 | H8 | 180.0° | 60.0° |
| C7 | O18 | C12 | H9 | 60.0° | 60.0° |
| C7 | O18 | C12 | H10 | 60.0° | 180.0° |
| O18 | C7 | C2 | H11 | 0.6° | 0.0° |
| C2 | C7 | O18 | C12 | 17.2° | 0.2° |
| C7 | C2 | C5 | H11 | 180.0° | 180.0° |
| C7 | C2 | C5 | N13 | 179.6° | 180.0° |
| C9 | N15 | N13 | C5 | 0.5° | 0.1° |
| O18 | C12 | H8 | H9 | 120.0° | 120.0° |
| O18 | C12 | H8 | H10 | 120.0° | 120.1° |
| O18 | C12 | H9 | H10 | 120.0° | 120.0° |
| C2 | C5 | N13 | N15 | 179.8° | 180.0° |
| N13 | C5 | C2 | H11 | 0.4° | 0.0° |
| H1 | C10 | H2 | H3 | 120.0° | 119.9° |
| H5 | C11 | H6 | H7 | 120.0° | 120.1° |
| H8 | C12 | H9 | H10 | 120.0° | 120.0° |
