Y1J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C | doub | 1.22Å | 1.22Å | |
| N | C | sing | 1.35Å | 1.34Å | |
| C1 | N | sing | 1.46Å | 1.46Å | |
| C2 | C1 | sing | 1.53Å | 1.51Å | |
| C2 | C3 | sing | 1.53Å | 1.49Å | |
| C3 | C4 | sing | 1.53Å | 1.48Å | |
| C4 | C2 | sing | 1.53Å | 1.47Å | |
| C | N1 | sing | 1.35Å | 1.37Å | |
| N1 | C5 | sing | 1.47Å | 1.47Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C6 | N2 | sing | 1.47Å | 1.47Å | |
| N2 | C7 | sing | 1.35Å | 1.34Å | |
| C7 | O1 | doub | 1.22Å | 1.22Å | |
| C8 | C7 | sing | 1.47Å | 1.47Å | |
| C8 | C9 | doub | 1.37Å | 1.36Å | Aromatic |
| C9 | C10 | sing | 1.40Å | 1.40Å | Aromatic |
| C10 | C11 | doub | 1.35Å | 1.32Å | Aromatic |
| C11 | O2 | sing | 1.34Å | 1.38Å | Aromatic |
| O2 | C8 | sing | 1.35Å | 1.36Å | Aromatic |
| C12 | N2 | sing | 1.47Å | 1.46Å | |
| C13 | C12 | sing | 1.53Å | 1.50Å | |
| N1 | C13 | sing | 1.47Å | 1.47Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.08Å | 1.08Å | |
| C13 | H18 | sing | 1.09Å | 1.10Å | |
| C13 | H17 | sing | 1.09Å | 1.10Å | |
| N | H | sing | 0.97Å | 1.00Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.08Å | 1.08Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | N | 120.9° | 120.0° |
| O | C | N1 | 121.3° | 119.9° |
| C | N | C1 | 122.3° | 120.0° |
| N | C | N1 | 117.8° | 120.0° |
| C | N | H | 118.8° | 120.0° |
| N | C1 | C2 | 111.0° | 109.5° |
| C1 | N | H | 118.8° | 120.0° |
| N | C1 | H1 | 109.1° | 109.4° |
| N | C1 | H2 | 109.1° | 109.5° |
| C1 | C2 | C3 | 122.3° | 117.5° |
| C1 | C2 | C4 | 110.9° | 117.5° |
| C2 | C1 | H1 | 109.1° | 109.5° |
| C2 | C1 | H2 | 109.1° | 109.5° |
| C1 | C2 | H3 | 116.4° | 115.6° |
| C2 | C3 | C4 | 59.2° | 60.0° |
| C3 | C2 | C4 | 60.2° | 60.0° |
| C3 | C2 | H3 | 116.8° | 117.5° |
| C2 | C3 | H4 | 120.2° | 117.5° |
| C2 | C3 | H5 | 120.2° | 117.5° |
| C3 | C4 | C2 | 60.6° | 60.0° |
| C3 | C4 | H6 | 119.9° | 117.5° |
| C3 | C4 | H7 | 119.9° | 117.5° |
| C4 | C3 | H4 | 120.2° | 117.5° |
| C4 | C3 | H5 | 120.1° | 117.5° |
| C2 | C4 | H6 | 119.9° | 117.5° |
| C2 | C4 | H7 | 119.9° | 117.5° |
| C4 | C2 | H3 | 117.3° | 117.5° |
| C | N1 | C5 | 119.7° | 120.5° |
| C | N1 | C13 | 124.6° | 120.6° |
| N1 | C5 | C6 | 110.8° | 108.7° |
| C5 | N1 | C13 | 112.7° | 118.8° |
| N1 | C5 | H8 | 109.1° | 109.7° |
| N1 | C5 | H9 | 109.1° | 109.7° |
| C5 | C6 | N2 | 109.7° | 108.6° |
| C6 | C5 | H8 | 109.1° | 109.5° |
| C6 | C5 | H9 | 109.1° | 109.6° |
| C5 | C6 | H11 | 109.4° | 109.7° |
| C5 | C6 | H10 | 109.4° | 109.5° |
| C6 | N2 | C7 | 130.2° | 120.6° |
| C6 | N2 | C12 | 110.1° | 118.8° |
| N2 | C6 | H11 | 109.4° | 109.6° |
| N2 | C6 | H10 | 109.4° | 109.6° |
| N2 | C7 | O1 | 121.6° | 120.0° |
| N2 | C7 | C8 | 120.9° | 120.0° |
| C7 | N2 | C12 | 119.7° | 120.6° |
| O1 | C7 | C8 | 117.5° | 120.0° |
| C7 | C8 | C9 | 131.0° | 126.0° |
| C7 | C8 | O2 | 118.7° | 126.0° |
| C8 | C9 | C10 | 106.8° | 106.8° |
| C9 | C8 | O2 | 109.9° | 108.0° |
| C8 | C9 | H12 | 126.6° | 126.7° |
| C9 | C10 | C11 | 107.0° | 107.1° |
| C9 | C10 | H13 | 126.5° | 126.5° |
| C10 | C9 | H12 | 126.6° | 126.6° |
| C10 | C11 | O2 | 110.8° | 108.7° |
| C11 | C10 | H13 | 126.5° | 126.4° |
| C10 | C11 | H14 | 124.6° | 125.7° |
| C11 | O2 | C8 | 105.4° | 109.4° |
| O2 | C11 | H14 | 124.6° | 125.6° |
| N2 | C12 | C13 | 109.4° | 108.6° |
| N2 | C12 | H15 | 109.5° | 109.6° |
| N2 | C12 | H16 | 109.5° | 109.6° |
| C12 | C13 | N1 | 109.8° | 108.6° |
| C12 | C13 | H18 | 109.4° | 109.6° |
| C12 | C13 | H17 | 109.4° | 109.7° |
| C13 | C12 | H15 | 109.5° | 109.6° |
| C13 | C12 | H16 | 109.5° | 109.6° |
| N1 | C13 | H18 | 109.4° | 109.5° |
| N1 | C13 | H17 | 109.4° | 109.6° |
| H6 | C4 | H7 | 109.5° | 115.6° |
| H8 | C5 | H9 | 109.5° | 109.7° |
| H11 | C6 | H10 | 109.5° | 109.8° |
| H18 | C13 | H17 | 109.4° | 109.7° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H15 | C12 | H16 | 109.5° | 109.8° |
| H4 | C3 | H5 | 109.4° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | N | N1 | 178.9° | 180.0° |
| O | C | N | C1 | 14.3° | 5.1° |
| O | C | N1 | C5 | 19.9° | 174.7° |
| O | C | N1 | C13 | 178.9° | 5.5° |
| O | C | N | H | 165.7° | 174.8° |
| C | N | C1 | H | 180.0° | 179.9° |
| C | N | C1 | C2 | 85.3° | 180.0° |
| N | C | N1 | C5 | 159.0° | 5.3° |
| N | C | N1 | C13 | 0.0° | 174.5° |
| C | N | C1 | H1 | 34.9° | 60.1° |
| C | N | C1 | H2 | 154.5° | 59.9° |
| N | C1 | C2 | H1 | 120.2° | 119.9° |
| N | C1 | C2 | H2 | 120.2° | 120.0° |
| N | C1 | C2 | C3 | 125.4° | 116.4° |
| N | C1 | C2 | C4 | 58.3° | 175.0° |
| C1 | N | C | N1 | 166.8° | 174.9° |
| N | C1 | H1 | H2 | 119.3° | 120.0° |
| N | C1 | C2 | H3 | 79.2° | 29.3° |
| C1 | C2 | C3 | C4 | 97.2° | 107.5° |
| C1 | C2 | C3 | H3 | 155.2° | 145.0° |
| C1 | C2 | C4 | H3 | 137.1° | 145.0° |
| C1 | C2 | C4 | H6 | 134.2° | 0.0° |
| C1 | C2 | C4 | H7 | 6.5° | 145.0° |
| C2 | C1 | N | H | 94.7° | 0.0° |
| C2 | C1 | H1 | H2 | 119.3° | 120.0° |
| C1 | C2 | C3 | H4 | 153.6° | 0.0° |
| C1 | C2 | C3 | H5 | 12.0° | 145.0° |
| C2 | C3 | C4 | H4 | 109.3° | 107.5° |
| C2 | C3 | C4 | H5 | 109.3° | 107.5° |
| C3 | C2 | C4 | H3 | 106.8° | 107.5° |
| C3 | C2 | C4 | H6 | 109.7° | 107.4° |
| C3 | C2 | C4 | H7 | 109.6° | 107.5° |
| C3 | C2 | C1 | H1 | 114.3° | 3.6° |
| C3 | C2 | C1 | H2 | 5.2° | 123.6° |
| C2 | C3 | H4 | H5 | 145.2° | 145.7° |
| C3 | C4 | H6 | H7 | 144.4° | 145.7° |
| C4 | C3 | H4 | H5 | 145.2° | 145.7° |
| C2 | C4 | H6 | H7 | 144.4° | 145.7° |
| C4 | C2 | C1 | H1 | 178.5° | 65.0° |
| C4 | C2 | C1 | H2 | 61.9° | 55.0° |
| C | N1 | C5 | C13 | 161.3° | 179.8° |
| C | N1 | C5 | C6 | 146.0° | 124.5° |
| C | N1 | C13 | C12 | 144.4° | 124.5° |
| C | N1 | C5 | H8 | 25.8° | 115.8° |
| C | N1 | C5 | H9 | 93.7° | 4.7° |
| C | N1 | C13 | H18 | 24.3° | 4.8° |
| C | N1 | C13 | H17 | 95.5° | 115.7° |
| N1 | C | N | H | 13.2° | 5.2° |
| N1 | C5 | C6 | H8 | 120.2° | 119.8° |
| N1 | C5 | C6 | H9 | 120.2° | 119.8° |
| N1 | C5 | C6 | N2 | 53.9° | 49.4° |
| C5 | N1 | C13 | C12 | 55.3° | 55.3° |
| N1 | C5 | H8 | H9 | 119.4° | 120.5° |
| N1 | C5 | C6 | H11 | 66.1° | 169.1° |
| N1 | C5 | C6 | H10 | 173.9° | 70.3° |
| C5 | N1 | C13 | H18 | 175.4° | 175.0° |
| C5 | N1 | C13 | H17 | 64.7° | 64.5° |
| C5 | C6 | N2 | H11 | 120.0° | 119.8° |
| C5 | C6 | N2 | H10 | 120.0° | 119.6° |
| C5 | C6 | N2 | C7 | 118.7° | 124.8° |
| C5 | C6 | N2 | C12 | 59.6° | 55.2° |
| C6 | C5 | N1 | C13 | 52.6° | 55.2° |
| C6 | C5 | H8 | H9 | 119.4° | 120.4° |
| C5 | C6 | H11 | H10 | 119.9° | 120.4° |
| C6 | N2 | C7 | C12 | 178.2° | 180.0° |
| C6 | N2 | C7 | O1 | 163.3° | 6.6° |
| C6 | N2 | C7 | C8 | 17.8° | 173.5° |
| C6 | N2 | C12 | C13 | 62.8° | 55.2° |
| N2 | C6 | C5 | H8 | 174.1° | 70.4° |
| N2 | C6 | C5 | H9 | 66.3° | 169.2° |
| N2 | C6 | H11 | H10 | 119.9° | 120.4° |
| C6 | N2 | C12 | H15 | 57.2° | 64.5° |
| C6 | N2 | C12 | H16 | 177.2° | 174.9° |
| N2 | C7 | O1 | C8 | 179.0° | 179.9° |
| N2 | C7 | C8 | C9 | 169.0° | 172.5° |
| N2 | C7 | C8 | O2 | 18.3° | 7.1° |
| C7 | N2 | C12 | C13 | 115.7° | 124.7° |
| C7 | N2 | C6 | H11 | 121.3° | 5.0° |
| C7 | N2 | C6 | H10 | 1.3° | 115.5° |
| C7 | N2 | C12 | H15 | 124.3° | 115.5° |
| C7 | N2 | C12 | H16 | 4.3° | 5.0° |
| O1 | C7 | C8 | C9 | 12.0° | 7.4° |
| O1 | C7 | C8 | O2 | 160.7° | 173.0° |
| O1 | C7 | N2 | C12 | 18.6° | 173.4° |
| C7 | C8 | C9 | O2 | 173.2° | 179.7° |
| C7 | C8 | C9 | C10 | 172.3° | 180.0° |
| C7 | C8 | O2 | C11 | 173.0° | 180.0° |
| C8 | C7 | N2 | C12 | 160.4° | 6.5° |
| C7 | C8 | C9 | H12 | 7.7° | 0.0° |
| C8 | C9 | C10 | H12 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.3° | 0.2° |
| C9 | C8 | O2 | C11 | 1.1° | 0.3° |
| C8 | C9 | C10 | H13 | 179.7° | 179.9° |
| C9 | C10 | C11 | H13 | 180.0° | 179.9° |
| C9 | C10 | C11 | O2 | 0.4° | 0.0° |
| C10 | C9 | C8 | O2 | 0.9° | 0.3° |
| C9 | C10 | C11 | H14 | 179.6° | 180.0° |
| C10 | C11 | O2 | H14 | 180.0° | 179.9° |
| C10 | C11 | O2 | C8 | 0.9° | 0.2° |
| C11 | C10 | C9 | H12 | 179.7° | 179.8° |
| O2 | C11 | C10 | H13 | 179.6° | 180.0° |
| C8 | O2 | C11 | H14 | 179.1° | 179.8° |
| O2 | C8 | C9 | H12 | 179.1° | 179.7° |
| N2 | C12 | C13 | H15 | 120.0° | 119.8° |
| N2 | C12 | C13 | H16 | 120.0° | 119.7° |
| N2 | C12 | C13 | N1 | 59.6° | 49.5° |
| C12 | N2 | C6 | H11 | 60.4° | 175.0° |
| C12 | N2 | C6 | H10 | 179.6° | 64.5° |
| N2 | C12 | C13 | H18 | 179.7° | 169.2° |
| N2 | C12 | C13 | H17 | 60.5° | 70.3° |
| N2 | C12 | H15 | H16 | 120.0° | 120.4° |
| C12 | C13 | N1 | H18 | 120.1° | 119.7° |
| C12 | C13 | N1 | H17 | 120.1° | 119.8° |
| C12 | C13 | H18 | H17 | 119.8° | 120.5° |
| C13 | C12 | H15 | H16 | 120.1° | 120.4° |
| C13 | N1 | C5 | H8 | 172.8° | 64.5° |
| C13 | N1 | C5 | H9 | 67.6° | 175.0° |
| N1 | C13 | H18 | H17 | 119.8° | 120.4° |
| N1 | C13 | C12 | H15 | 60.4° | 70.3° |
| N1 | C13 | C12 | H16 | 179.6° | 169.2° |
| H6 | C4 | C2 | H3 | 2.9° | 145.0° |
| H6 | C4 | C3 | H4 | 0.4° | 0.0° |
| H6 | C4 | C3 | H5 | 141.1° | 145.0° |
| H7 | C4 | C2 | H3 | 143.6° | 0.0° |
| H7 | C4 | C3 | H4 | 141.1° | 145.0° |
| H7 | C4 | C3 | H5 | 0.4° | 0.0° |
| H8 | C5 | C6 | H11 | 54.1° | 49.4° |
| H8 | C5 | C6 | H10 | 65.9° | 169.9° |
| H9 | C5 | C6 | H11 | 173.7° | 71.0° |
| H9 | C5 | C6 | H10 | 53.7° | 49.5° |
| H13 | C10 | C11 | H14 | 0.4° | 0.1° |
| H13 | C10 | C9 | H12 | 0.3° | 0.1° |
| H18 | C13 | C12 | H15 | 59.7° | 49.4° |
| H18 | C13 | C12 | H16 | 60.3° | 71.1° |
| H17 | C13 | C12 | H15 | 179.6° | 169.9° |
| H17 | C13 | C12 | H16 | 59.5° | 49.4° |
| H | N | C1 | H1 | 145.1° | 120.0° |
| H | N | C1 | H2 | 25.5° | 120.0° |
| H1 | C1 | C2 | H3 | 41.0° | 149.3° |
| H2 | C1 | C2 | H3 | 160.5° | 90.7° |
| H3 | C2 | C3 | H4 | 1.7° | 145.0° |
| H3 | C2 | C3 | H5 | 143.2° | 0.0° |
