J61
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C1 | doub | 1.21Å | 1.22Å | |
| C | C1 | sing | 1.51Å | 1.51Å | |
| C1 | N | sing | 1.35Å | 1.41Å | |
| N | N1 | sing | 1.40Å | 1.44Å | |
| N1 | C2 | sing | 1.35Å | 1.38Å | |
| C4 | C5 | doub | 1.38Å | 1.43Å | Aromatic |
| C4 | C3 | sing | 1.40Å | 1.42Å | Aromatic |
| C2 | O1 | doub | 1.22Å | 1.25Å | |
| C2 | C3 | sing | 1.48Å | 1.50Å | |
| C5 | C6 | sing | 1.38Å | 1.43Å | Aromatic |
| C3 | C8 | doub | 1.40Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.36Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.42Å | Aromatic |
| C8 | CL | sing | 1.74Å | 1.75Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| N | H6 | sing | 0.97Å | 1.00Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C1 | C | 127.1° | 120.0° |
| O | C1 | N | 121.5° | 120.0° |
| C | C1 | N | 111.3° | 120.0° |
| C1 | C | H7 | 109.5° | 109.4° |
| C1 | C | H8 | 109.5° | 109.5° |
| C1 | C | H9 | 109.5° | 109.5° |
| C1 | N | N1 | 118.8° | 120.0° |
| C1 | N | H6 | 120.6° | 120.0° |
| N | N1 | C2 | 120.3° | 120.0° |
| N | N1 | H1 | 119.8° | 120.0° |
| N1 | N | H6 | 120.6° | 120.0° |
| N1 | C2 | O1 | 119.5° | 120.0° |
| N1 | C2 | C3 | 114.8° | 120.0° |
| C2 | N1 | H1 | 119.9° | 120.0° |
| C5 | C4 | C3 | 118.8° | 119.8° |
| C4 | C5 | C6 | 119.4° | 120.2° |
| C5 | C4 | H2 | 120.6° | 120.1° |
| C4 | C5 | H3 | 120.3° | 119.9° |
| C4 | C3 | C2 | 119.3° | 120.1° |
| C4 | C3 | C8 | 119.0° | 119.7° |
| C3 | C4 | H2 | 120.6° | 120.1° |
| O1 | C2 | C3 | 125.6° | 120.0° |
| C2 | C3 | C8 | 121.7° | 120.2° |
| C5 | C6 | C7 | 121.1° | 120.3° |
| C6 | C5 | H3 | 120.3° | 119.9° |
| C5 | C6 | H4 | 119.4° | 119.9° |
| C3 | C8 | C7 | 123.0° | 119.8° |
| C3 | C8 | CL | 118.3° | 120.1° |
| C6 | C7 | C8 | 118.6° | 120.1° |
| C7 | C6 | H4 | 119.4° | 119.8° |
| C6 | C7 | H5 | 120.7° | 119.9° |
| C7 | C8 | CL | 118.7° | 120.1° |
| C8 | C7 | H5 | 120.7° | 119.9° |
| H7 | C | H8 | 109.5° | 109.5° |
| H7 | C | H9 | 109.5° | 109.5° |
| H8 | C | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C1 | C | N | 179.1° | 180.0° |
| O | C1 | N | N1 | 7.6° | 0.0° |
| O | C1 | N | H6 | 172.4° | 179.9° |
| O | C1 | C | H7 | 0.0° | 90.0° |
| O | C1 | C | H8 | 120.0° | 30.0° |
| O | C1 | C | H9 | 120.0° | 150.0° |
| C | C1 | N | N1 | 173.3° | 179.9° |
| C | C1 | N | H6 | 6.7° | 0.0° |
| C1 | C | H7 | H8 | 120.0° | 120.0° |
| C1 | C | H7 | H9 | 120.0° | 120.0° |
| C1 | C | H8 | H9 | 120.0° | 120.0° |
| C1 | N | N1 | H6 | 180.0° | 179.9° |
| C1 | N | N1 | C2 | 119.1° | 180.0° |
| C1 | N | N1 | H1 | 60.9° | 0.3° |
| N | C1 | C | H7 | 179.1° | 90.0° |
| N | C1 | C | H8 | 59.1° | 150.0° |
| N | C1 | C | H9 | 60.9° | 29.9° |
| N | N1 | C2 | H1 | 180.0° | 179.7° |
| N | N1 | C2 | O1 | 18.1° | 0.3° |
| N | N1 | C2 | C3 | 159.3° | 179.7° |
| N1 | C2 | C3 | C4 | 41.8° | 0.1° |
| N1 | C2 | O1 | C3 | 177.2° | 180.0° |
| N1 | C2 | C3 | C8 | 137.2° | 180.0° |
| C2 | N1 | N | H6 | 60.8° | 0.1° |
| C5 | C4 | C3 | H2 | 180.0° | 179.8° |
| C5 | C4 | C3 | C2 | 177.6° | 180.0° |
| C4 | C5 | C6 | H3 | 180.0° | 180.0° |
| C5 | C4 | C3 | C8 | 1.3° | 0.0° |
| C4 | C5 | C6 | C7 | 2.1° | 0.0° |
| C4 | C5 | C6 | H4 | 177.9° | 180.0° |
| C4 | C3 | C2 | O1 | 141.0° | 180.0° |
| C4 | C3 | C2 | C8 | 178.9° | 180.0° |
| C3 | C4 | C5 | C6 | 3.2° | 0.0° |
| C4 | C3 | C8 | C7 | 1.7° | 0.0° |
| C4 | C3 | C8 | CL | 175.9° | 180.0° |
| C3 | C4 | C5 | H3 | 176.9° | 180.0° |
| O1 | C2 | C3 | C8 | 40.1° | 0.0° |
| O1 | C2 | N1 | H1 | 161.9° | 180.0° |
| C2 | C3 | C8 | C7 | 179.4° | 179.9° |
| C2 | C3 | C8 | CL | 3.0° | 0.0° |
| C3 | C2 | N1 | H1 | 20.7° | 0.0° |
| C2 | C3 | C4 | H2 | 2.4° | 0.2° |
| C5 | C6 | C7 | H4 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.8° | 0.0° |
| C6 | C5 | C4 | H2 | 176.8° | 179.7° |
| C5 | C6 | C7 | H5 | 179.2° | 180.0° |
| C3 | C8 | C7 | C6 | 2.8° | 0.0° |
| C3 | C8 | C7 | CL | 177.6° | 180.0° |
| C8 | C3 | C4 | H2 | 178.7° | 179.7° |
| C3 | C8 | C7 | H5 | 177.2° | 180.0° |
| C6 | C7 | C8 | H5 | 180.0° | 179.9° |
| C6 | C7 | C8 | CL | 174.8° | 180.0° |
| C7 | C6 | C5 | H3 | 177.9° | 180.0° |
| C8 | C7 | C6 | H4 | 179.2° | 180.0° |
| CL | C8 | C7 | H5 | 5.2° | 0.1° |
| H1 | N1 | N | H6 | 119.2° | 179.8° |
| H2 | C4 | C5 | H3 | 3.1° | 0.3° |
| H3 | C5 | C6 | H4 | 2.1° | 0.0° |
| H4 | C6 | C7 | H5 | 0.8° | 0.1° |
| H7 | C | H8 | H9 | 120.0° | 120.0° |
