J4Y
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.21Å | 1.19Å | |
| C2 | CL | sing | 1.80Å | 1.89Å | |
| C2 | C1 | sing | 1.51Å | 1.55Å | |
| C1 | N1 | sing | 1.35Å | 1.34Å | |
| N1 | N | sing | 1.40Å | 1.38Å | |
| N | C | sing | 1.35Å | 1.35Å | |
| C10 | C11 | doub | 1.38Å | 1.43Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| C | O | doub | 1.21Å | 1.15Å | |
| C | C3 | sing | 1.51Å | 1.46Å | |
| C11 | C6 | sing | 1.38Å | 1.46Å | Aromatic |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| C3 | C5 | sing | 1.53Å | 1.52Å | |
| C9 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C4 | sing | 1.51Å | 1.56Å | |
| C6 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.53Å | 1.56Å | |
| C8 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| N | H8 | sing | 0.97Å | 1.00Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | 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) |
| O1 | C1 | C2 | 127.2° | 120.0° |
| O1 | C1 | N1 | 116.8° | 120.0° |
| CL | C2 | C1 | 114.0° | 109.5° |
| CL | C2 | H10 | 108.3° | 109.5° |
| CL | C2 | H11 | 108.4° | 109.5° |
| C2 | C1 | N1 | 115.2° | 120.0° |
| C1 | C2 | H10 | 108.3° | 109.5° |
| C1 | C2 | H11 | 108.3° | 109.4° |
| C1 | N1 | N | 124.3° | 120.0° |
| C1 | N1 | H1 | 117.8° | 120.0° |
| N1 | N | C | 118.2° | 120.0° |
| N | N1 | H1 | 117.9° | 120.0° |
| N1 | N | H8 | 120.9° | 120.0° |
| N | C | O | 122.7° | 120.0° |
| N | C | C3 | 115.9° | 120.0° |
| C | N | H8 | 120.9° | 120.0° |
| C11 | C10 | C9 | 121.2° | 120.0° |
| C10 | C11 | C6 | 119.2° | 120.0° |
| C11 | C10 | H7 | 119.4° | 120.0° |
| C10 | C11 | H9 | 120.4° | 120.0° |
| C10 | C9 | C8 | 119.1° | 120.1° |
| C9 | C10 | H7 | 119.4° | 120.1° |
| C10 | C9 | H13 | 120.4° | 120.0° |
| O | C | C3 | 121.4° | 120.0° |
| C | C3 | C4 | 112.7° | 117.5° |
| C | C3 | C5 | 116.4° | 117.5° |
| C | C3 | H12 | 118.5° | 115.5° |
| C11 | C6 | C4 | 128.6° | 120.0° |
| C11 | C6 | C7 | 116.4° | 120.0° |
| C6 | C11 | H9 | 120.4° | 120.0° |
| C4 | C3 | C5 | 61.8° | 60.0° |
| C3 | C4 | C6 | 123.1° | 117.5° |
| C3 | C4 | C5 | 59.1° | 60.0° |
| C3 | C4 | H2 | 111.5° | 117.5° |
| C4 | C3 | H12 | 117.4° | 117.5° |
| C3 | C5 | C4 | 59.1° | 60.0° |
| C3 | C5 | H3 | 120.2° | 117.5° |
| C3 | C5 | H4 | 120.1° | 117.5° |
| C5 | C3 | H12 | 117.3° | 117.5° |
| C9 | C8 | C7 | 120.3° | 119.9° |
| C9 | C8 | H6 | 119.9° | 120.0° |
| C8 | C9 | H13 | 120.4° | 120.0° |
| C4 | C6 | C7 | 113.0° | 120.0° |
| C6 | C4 | C5 | 131.7° | 117.5° |
| C6 | C4 | H2 | 110.9° | 115.5° |
| C6 | C7 | C8 | 123.5° | 120.1° |
| C6 | C7 | H5 | 118.2° | 120.0° |
| C5 | C4 | H2 | 110.8° | 117.5° |
| C4 | C5 | H3 | 120.2° | 117.5° |
| C4 | C5 | H4 | 120.2° | 117.4° |
| C8 | C7 | H5 | 118.2° | 119.9° |
| C7 | C8 | H6 | 119.8° | 120.1° |
| H3 | C5 | H4 | 109.5° | 115.6° |
| H10 | C2 | H11 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | CL | 64.5° | 0.0° |
| O1 | C1 | C2 | N1 | 169.4° | 180.0° |
| O1 | C1 | N1 | N | 6.7° | 0.0° |
| O1 | C1 | N1 | H1 | 173.3° | 179.7° |
| O1 | C1 | C2 | H10 | 56.2° | 120.0° |
| O1 | C1 | C2 | H11 | 174.8° | 120.0° |
| CL | C2 | C1 | H10 | 120.7° | 120.1° |
| CL | C2 | C1 | H11 | 120.7° | 120.0° |
| CL | C2 | C1 | N1 | 104.9° | 180.0° |
| CL | C2 | H10 | H11 | 117.9° | 120.0° |
| C2 | C1 | N1 | N | 177.2° | 180.0° |
| C2 | C1 | N1 | H1 | 2.8° | 0.3° |
| C1 | C2 | H10 | H11 | 117.9° | 120.0° |
| C1 | N1 | N | H1 | 180.0° | 179.7° |
| C1 | N1 | N | C | 121.2° | 179.7° |
| C1 | N1 | N | H8 | 58.8° | 0.2° |
| N1 | C1 | C2 | H10 | 134.4° | 60.0° |
| N1 | C1 | C2 | H11 | 15.8° | 60.0° |
| N1 | N | C | H8 | 180.0° | 179.9° |
| N1 | N | C | O | 19.2° | 0.0° |
| N1 | N | C | C3 | 163.2° | 180.0° |
| N | C | O | C3 | 177.4° | 180.0° |
| N | C | C3 | C4 | 133.3° | 180.0° |
| N | C | C3 | C5 | 158.0° | 111.4° |
| C | N | N1 | H1 | 58.8° | 0.0° |
| N | C | C3 | H12 | 9.3° | 34.4° |
| C11 | C10 | C9 | H7 | 180.0° | 179.9° |
| C10 | C11 | C6 | H9 | 180.0° | 179.9° |
| C11 | C10 | C9 | C8 | 3.3° | 0.4° |
| C10 | C11 | C6 | C4 | 159.2° | 180.0° |
| C10 | C11 | C6 | C7 | 3.6° | 0.2° |
| C11 | C10 | C9 | H13 | 176.7° | 180.0° |
| C9 | C10 | C11 | C6 | 0.6° | 0.1° |
| C10 | C9 | C8 | H13 | 180.0° | 179.7° |
| C10 | C9 | C8 | C7 | 4.1° | 0.3° |
| C10 | C9 | C8 | H6 | 175.9° | 179.7° |
| C9 | C10 | C11 | H9 | 179.4° | 180.0° |
| O | C | C3 | C4 | 44.3° | 0.0° |
| O | C | C3 | C5 | 24.4° | 68.6° |
| O | C | N | H8 | 160.8° | 179.9° |
| O | C | C3 | H12 | 173.1° | 145.7° |
| C | C3 | C4 | C5 | 108.9° | 107.5° |
| C | C3 | C4 | H12 | 143.1° | 145.0° |
| C | C3 | C5 | H12 | 149.1° | 145.0° |
| C | C3 | C4 | C6 | 128.7° | 145.0° |
| C | C3 | C4 | H2 | 6.8° | 0.0° |
| C | C3 | C5 | H3 | 147.9° | 0.0° |
| C | C3 | C5 | H4 | 6.4° | 145.1° |
| C3 | C | N | H8 | 16.8° | 0.1° |
| C11 | C6 | C4 | C3 | 33.8° | 59.8° |
| C11 | C6 | C4 | C7 | 163.3° | 179.8° |
| C11 | C6 | C4 | C5 | 109.9° | 8.8° |
| C11 | C6 | C7 | C8 | 2.9° | 0.2° |
| C11 | C6 | C4 | H2 | 101.9° | 154.5° |
| C11 | C6 | C7 | H5 | 177.1° | 179.8° |
| C6 | C11 | C10 | H7 | 179.4° | 180.0° |
| C4 | C3 | C5 | H12 | 108.1° | 107.4° |
| C3 | C4 | C6 | C5 | 76.1° | 68.6° |
| C3 | C4 | C6 | H2 | 135.7° | 145.7° |
| C3 | C4 | C6 | C7 | 162.9° | 120.0° |
| C3 | C4 | C5 | H2 | 103.2° | 107.5° |
| C4 | C3 | C5 | H3 | 109.2° | 107.5° |
| C4 | C3 | C5 | H4 | 109.2° | 107.4° |
| C3 | C5 | H3 | H4 | 145.2° | 145.8° |
| C9 | C8 | C7 | C6 | 1.0° | 0.0° |
| C9 | C8 | C7 | H6 | 180.0° | 180.0° |
| C9 | C8 | C7 | H5 | 179.1° | 180.0° |
| C8 | C9 | C10 | H7 | 176.7° | 179.7° |
| C6 | C4 | C5 | H2 | 148.2° | 145.0° |
| C4 | C6 | C7 | C8 | 162.6° | 179.9° |
| C6 | C4 | C5 | H3 | 0.6° | 145.0° |
| C6 | C4 | C5 | H4 | 142.3° | 0.0° |
| C4 | C6 | C7 | H5 | 17.5° | 0.0° |
| C4 | C6 | C11 | H9 | 20.8° | 0.1° |
| C6 | C4 | C3 | H12 | 14.3° | 0.0° |
| C7 | C6 | C4 | C5 | 86.8° | 171.4° |
| C6 | C7 | C8 | H5 | 180.0° | 180.0° |
| C7 | C6 | C4 | H2 | 61.4° | 25.7° |
| C6 | C7 | C8 | H6 | 179.0° | 180.0° |
| C7 | C6 | C11 | H9 | 176.4° | 179.7° |
| C4 | C5 | H3 | H4 | 145.3° | 145.6° |
| C7 | C8 | C9 | H13 | 175.9° | 180.0° |
| H1 | N1 | N | H8 | 121.2° | 179.9° |
| H2 | C4 | C5 | H3 | 147.6° | 0.0° |
| H2 | C4 | C5 | H4 | 6.0° | 145.0° |
| H2 | C4 | C3 | H12 | 149.8° | 145.0° |
| H3 | C5 | C3 | H12 | 1.2° | 145.1° |
| H4 | C5 | C3 | H12 | 142.7° | 0.0° |
| H5 | C7 | C8 | H6 | 0.9° | 0.0° |
| H6 | C8 | C9 | H13 | 4.1° | 0.0° |
| H7 | C10 | C11 | H9 | 0.6° | 0.1° |
| H7 | C10 | C9 | H13 | 3.3° | 0.0° |
