Y2J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | sing | 1.43Å | 1.41Å | |
| O | C1 | sing | 1.43Å | 1.41Å | |
| C1 | C2 | sing | 1.53Å | 1.50Å | |
| C2 | N | sing | 1.47Å | 1.46Å | |
| N | C3 | sing | 1.35Å | 1.35Å | |
| O1 | C3 | doub | 1.22Å | 1.22Å | |
| C3 | N1 | sing | 1.35Å | 1.37Å | |
| N1 | C4 | sing | 1.47Å | 1.47Å | |
| C4 | C5 | sing | 1.53Å | 1.51Å | |
| C5 | N2 | sing | 1.47Å | 1.46Å | |
| N2 | C6 | sing | 1.35Å | 1.34Å | |
| O2 | C6 | doub | 1.22Å | 1.22Å | |
| C6 | C7 | sing | 1.46Å | 1.48Å | |
| C7 | C8 | doub | 1.37Å | 1.36Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.40Å | Aromatic |
| C9 | C10 | doub | 1.35Å | 1.33Å | Aromatic |
| C10 | CL | sing | 1.74Å | 1.61Å | |
| O3 | C10 | sing | 1.34Å | 1.37Å | Aromatic |
| C7 | O3 | sing | 1.35Å | 1.38Å | Aromatic |
| C11 | N2 | sing | 1.47Å | 1.46Å | |
| C12 | C11 | sing | 1.53Å | 1.52Å | |
| N1 | C12 | sing | 1.47Å | 1.47Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H11 | sing | 1.09Å | 1.10Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C8 | H12 | sing | 1.08Å | 1.08Å | |
| N | H7 | sing | 0.97Å | 1.00Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | O | C1 | 113.3° | 114.0° |
| O | C | H1 | 109.5° | 109.4° |
| O | C | H | 109.5° | 109.5° |
| O | C | H2 | 109.4° | 109.5° |
| O | C1 | C2 | 108.5° | 109.5° |
| O | C1 | H4 | 109.7° | 109.5° |
| O | C1 | H3 | 109.7° | 109.5° |
| C1 | C2 | N | 111.7° | 109.5° |
| C2 | C1 | H4 | 109.7° | 109.4° |
| C2 | C1 | H3 | 109.7° | 109.5° |
| C1 | C2 | H6 | 108.9° | 109.5° |
| C1 | C2 | H5 | 108.9° | 109.5° |
| C2 | N | C3 | 121.0° | 120.0° |
| C2 | N | H7 | 119.5° | 120.0° |
| N | C2 | H6 | 108.9° | 109.5° |
| N | C2 | H5 | 108.9° | 109.5° |
| N | C3 | O1 | 121.9° | 120.0° |
| N | C3 | N1 | 116.7° | 120.0° |
| C3 | N | H7 | 119.5° | 120.0° |
| O1 | C3 | N1 | 121.4° | 120.1° |
| C3 | N1 | C4 | 124.4° | 120.6° |
| C3 | N1 | C12 | 120.5° | 120.5° |
| N1 | C4 | C5 | 110.2° | 108.6° |
| C4 | N1 | C12 | 113.0° | 118.8° |
| N1 | C4 | H8 | 109.3° | 109.6° |
| N1 | C4 | H9 | 109.3° | 109.6° |
| C4 | C5 | N2 | 109.7° | 108.6° |
| C5 | C4 | H8 | 109.3° | 109.7° |
| C5 | C4 | H9 | 109.3° | 109.6° |
| C4 | C5 | H11 | 109.4° | 109.6° |
| C4 | C5 | H10 | 109.4° | 109.6° |
| C5 | N2 | C6 | 119.8° | 120.6° |
| C5 | N2 | C11 | 110.7° | 118.8° |
| N2 | C5 | H11 | 109.4° | 109.6° |
| N2 | C5 | H10 | 109.4° | 109.6° |
| N2 | C6 | O2 | 121.2° | 119.9° |
| N2 | C6 | C7 | 122.8° | 120.0° |
| C6 | N2 | C11 | 129.5° | 120.6° |
| O2 | C6 | C7 | 115.9° | 120.0° |
| C6 | C7 | C8 | 130.8° | 126.0° |
| C6 | C7 | O3 | 118.9° | 126.0° |
| C7 | C8 | C9 | 106.8° | 106.8° |
| C8 | C7 | O3 | 110.1° | 108.0° |
| C7 | C8 | H12 | 126.6° | 126.6° |
| C8 | C9 | C10 | 106.9° | 107.1° |
| C9 | C8 | H12 | 126.6° | 126.7° |
| C8 | C9 | H13 | 126.6° | 126.5° |
| C9 | C10 | CL | 132.3° | 125.7° |
| C9 | C10 | O3 | 111.4° | 108.7° |
| C10 | C9 | H13 | 126.6° | 126.4° |
| CL | C10 | O3 | 116.2° | 125.6° |
| C10 | O3 | C7 | 104.8° | 109.4° |
| N2 | C11 | C12 | 109.5° | 108.6° |
| N2 | C11 | H14 | 109.5° | 109.6° |
| N2 | C11 | H15 | 109.5° | 109.6° |
| C11 | C12 | N1 | 110.0° | 108.6° |
| C12 | C11 | H14 | 109.5° | 109.7° |
| C12 | C11 | H15 | 109.5° | 109.8° |
| C11 | C12 | H17 | 109.3° | 109.6° |
| C11 | C12 | H16 | 109.3° | 109.6° |
| N1 | C12 | H17 | 109.3° | 109.6° |
| N1 | C12 | H16 | 109.3° | 109.7° |
| H8 | C4 | H9 | 109.5° | 109.7° |
| H11 | C5 | H10 | 109.5° | 109.8° |
| H1 | C | H | 109.5° | 109.5° |
| H1 | C | H2 | 109.5° | 109.5° |
| H | C | H2 | 109.5° | 109.5° |
| H4 | C1 | H3 | 109.5° | 109.4° |
| H14 | C11 | H15 | 109.5° | 109.6° |
| H17 | C12 | H16 | 109.5° | 109.8° |
| H6 | C2 | H5 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | C2 | 163.0° | 180.0° |
| O | C | H1 | H | 120.0° | 119.9° |
| O | C | H1 | H2 | 120.0° | 120.0° |
| O | C | H | H2 | 120.0° | 120.0° |
| C | O | C1 | H4 | 43.1° | 60.0° |
| C | O | C1 | H3 | 77.2° | 60.0° |
| O | C1 | C2 | H4 | 119.8° | 120.0° |
| O | C1 | C2 | H3 | 119.8° | 120.1° |
| O | C1 | C2 | N | 50.1° | 65.0° |
| C1 | O | C | H1 | 180.0° | 180.0° |
| C1 | O | C | H | 60.0° | 60.0° |
| C1 | O | C | H2 | 60.0° | 60.0° |
| O | C1 | H4 | H3 | 120.5° | 120.1° |
| O | C1 | C2 | H6 | 70.3° | 55.0° |
| O | C1 | C2 | H5 | 170.4° | 175.0° |
| C1 | C2 | N | H6 | 120.3° | 120.0° |
| C1 | C2 | N | H5 | 120.3° | 120.0° |
| C1 | C2 | N | C3 | 90.0° | 180.0° |
| C1 | C2 | N | H7 | 90.0° | 0.0° |
| C2 | C1 | H4 | H3 | 120.5° | 119.9° |
| C1 | C2 | H6 | H5 | 119.0° | 120.0° |
| C2 | N | C3 | H7 | 180.0° | 180.0° |
| C2 | N | C3 | O1 | 12.2° | 5.0° |
| C2 | N | C3 | N1 | 169.0° | 174.8° |
| N | C2 | C1 | H4 | 169.9° | 55.1° |
| N | C2 | C1 | H3 | 69.8° | 175.0° |
| N | C2 | H6 | H5 | 119.0° | 120.0° |
| N | C3 | O1 | N1 | 178.7° | 179.9° |
| N | C3 | N1 | C4 | 7.3° | 5.1° |
| N | C3 | N1 | C12 | 154.8° | 174.5° |
| C3 | N | C2 | H6 | 149.7° | 60.1° |
| C3 | N | C2 | H5 | 30.3° | 59.9° |
| O1 | C3 | N1 | C4 | 173.9° | 174.8° |
| O1 | C3 | N1 | C12 | 24.0° | 5.6° |
| O1 | C3 | N | H7 | 167.8° | 174.9° |
| C3 | N1 | C4 | C12 | 163.3° | 179.7° |
| C3 | N1 | C4 | C5 | 142.3° | 124.4° |
| C3 | N1 | C12 | C11 | 141.7° | 124.5° |
| C3 | N1 | C4 | H8 | 97.6° | 115.8° |
| C3 | N1 | C4 | H9 | 22.1° | 4.7° |
| N1 | C3 | N | H7 | 11.0° | 5.2° |
| C3 | N1 | C12 | H17 | 98.2° | 4.8° |
| C3 | N1 | C12 | H16 | 21.6° | 115.8° |
| N1 | C4 | C5 | H8 | 120.1° | 119.8° |
| N1 | C4 | C5 | H9 | 120.1° | 119.7° |
| N1 | C4 | C5 | N2 | 56.5° | 49.4° |
| C4 | N1 | C12 | C11 | 54.3° | 55.2° |
| N1 | C4 | H8 | H9 | 119.7° | 120.4° |
| N1 | C4 | C5 | H11 | 176.6° | 169.2° |
| N1 | C4 | C5 | H10 | 63.5° | 70.3° |
| C4 | N1 | C12 | H17 | 65.8° | 174.9° |
| C4 | N1 | C12 | H16 | 174.4° | 64.5° |
| C4 | C5 | N2 | H11 | 120.0° | 119.7° |
| C4 | C5 | N2 | H10 | 120.0° | 119.7° |
| C4 | C5 | N2 | C6 | 117.3° | 124.8° |
| C4 | C5 | N2 | C11 | 60.9° | 55.2° |
| C5 | C4 | N1 | C12 | 54.4° | 55.2° |
| C5 | C4 | H8 | H9 | 119.7° | 120.4° |
| C4 | C5 | H11 | H10 | 119.9° | 120.4° |
| C5 | N2 | C6 | C11 | 177.9° | 180.0° |
| C5 | N2 | C6 | O2 | 13.4° | 173.4° |
| C5 | N2 | C6 | C7 | 163.8° | 6.7° |
| C5 | N2 | C11 | C12 | 60.7° | 55.2° |
| N2 | C5 | C4 | H8 | 63.6° | 70.3° |
| N2 | C5 | C4 | H9 | 176.6° | 169.1° |
| N2 | C5 | H11 | H10 | 119.9° | 120.5° |
| C5 | N2 | C11 | H14 | 179.3° | 64.6° |
| C5 | N2 | C11 | H15 | 59.3° | 175.2° |
| N2 | C6 | O2 | C7 | 177.4° | 179.9° |
| N2 | C6 | C7 | C8 | 172.5° | 172.6° |
| N2 | C6 | C7 | O3 | 13.1° | 7.0° |
| C6 | N2 | C11 | C12 | 117.3° | 124.8° |
| C6 | N2 | C5 | H11 | 2.7° | 5.1° |
| C6 | N2 | C5 | H10 | 122.6° | 115.5° |
| C6 | N2 | C11 | H14 | 2.7° | 115.4° |
| C6 | N2 | C11 | H15 | 122.6° | 4.8° |
| O2 | C6 | C7 | C8 | 10.1° | 7.5° |
| O2 | C6 | C7 | O3 | 164.2° | 172.9° |
| O2 | C6 | N2 | C11 | 168.7° | 6.6° |
| C6 | C7 | C8 | O3 | 174.7° | 179.6° |
| C6 | C7 | C8 | C9 | 173.8° | 180.0° |
| C6 | C7 | O3 | C10 | 174.6° | 179.9° |
| C7 | C6 | N2 | C11 | 14.1° | 173.3° |
| C6 | C7 | C8 | H12 | 6.2° | 0.1° |
| C7 | C8 | C9 | H12 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 0.7° | 0.1° |
| C8 | C7 | O3 | C10 | 0.8° | 0.5° |
| C7 | C8 | C9 | H13 | 179.3° | 180.0° |
| C8 | C9 | C10 | H13 | 180.0° | 180.0° |
| C8 | C9 | C10 | CL | 179.6° | 180.0° |
| C8 | C9 | C10 | O3 | 0.2° | 0.2° |
| C9 | C8 | C7 | O3 | 1.0° | 0.3° |
| C9 | C10 | CL | O3 | 179.8° | 179.8° |
| C9 | C10 | O3 | C7 | 0.4° | 0.4° |
| C10 | C9 | C8 | H12 | 179.3° | 180.0° |
| CL | C10 | O3 | C7 | 179.8° | 179.8° |
| CL | C10 | C9 | H13 | 0.4° | 0.1° |
| O3 | C10 | C9 | H13 | 179.8° | 179.7° |
| O3 | C7 | C8 | H12 | 179.0° | 179.8° |
| N2 | C11 | C12 | H14 | 120.0° | 119.8° |
| N2 | C11 | C12 | H15 | 120.0° | 119.8° |
| N2 | C11 | C12 | N1 | 56.3° | 49.4° |
| C11 | N2 | C5 | H11 | 179.1° | 174.9° |
| C11 | N2 | C5 | H10 | 59.1° | 64.5° |
| N2 | C11 | H14 | H15 | 120.0° | 120.3° |
| N2 | C11 | C12 | H17 | 63.8° | 169.2° |
| N2 | C11 | C12 | H16 | 176.4° | 70.3° |
| C11 | C12 | N1 | H17 | 120.1° | 119.7° |
| C11 | C12 | N1 | H16 | 120.1° | 119.7° |
| C12 | C11 | H14 | H15 | 120.0° | 120.5° |
| C11 | C12 | H17 | H16 | 119.7° | 120.4° |
| C12 | N1 | C4 | H8 | 65.7° | 64.6° |
| C12 | N1 | C4 | H9 | 174.5° | 175.0° |
| N1 | C12 | C11 | H14 | 176.3° | 70.3° |
| N1 | C12 | C11 | H15 | 63.7° | 169.2° |
| N1 | C12 | H17 | H16 | 119.7° | 120.5° |
| H8 | C4 | C5 | H11 | 56.4° | 49.4° |
| H8 | C4 | C5 | H10 | 176.4° | 169.9° |
| H9 | C4 | C5 | H11 | 63.3° | 71.1° |
| H9 | C4 | C5 | H10 | 56.6° | 49.4° |
| H12 | C8 | C9 | H13 | 0.7° | 0.1° |
| H7 | N | C2 | H6 | 30.3° | 120.0° |
| H7 | N | C2 | H5 | 149.7° | 120.0° |
| H1 | C | H | H2 | 120.0° | 120.1° |
| H4 | C1 | C2 | H6 | 49.6° | 175.0° |
| H4 | C1 | C2 | H5 | 69.8° | 65.0° |
| H3 | C1 | C2 | H6 | 169.9° | 65.1° |
| H3 | C1 | C2 | H5 | 50.6° | 54.9° |
| H14 | C11 | C12 | H17 | 56.2° | 49.4° |
| H14 | C11 | C12 | H16 | 63.6° | 169.9° |
| H15 | C11 | C12 | H17 | 176.2° | 71.0° |
| H15 | C11 | C12 | H16 | 56.4° | 49.5° |
