PJL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | sing | 1.35Å | 1.31Å | |
| C2 | C7 | doub | 1.35Å | 1.33Å | |
| C7 | C6 | sing | 1.42Å | 1.48Å | |
| O8 | C6 | doub | 1.22Å | 1.22Å | |
| C6 | N5 | sing | 1.35Å | 1.35Å | |
| N5 | C4 | doub | 1.29Å | 1.26Å | |
| O14 | C12 | doub | 1.21Å | 1.27Å | |
| C4 | C10 | sing | 1.51Å | 1.51Å | |
| C12 | C10 | sing | 1.51Å | 1.51Å | |
| C12 | O13 | sing | 1.34Å | 1.25Å | |
| O13 | H1 | sing | 0.97Å | 0.95Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H6 | sing | 1.08Å | 1.08Å | |
| O1 | H7 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | C7 | 123.4° | 119.9° |
| O1 | C2 | H6 | 118.3° | 120.0° |
| C2 | O1 | H7 | 109.5° | 117.0° |
| C2 | C7 | C6 | 121.5° | 120.0° |
| C2 | C7 | H5 | 119.2° | 120.0° |
| C7 | C2 | H6 | 118.3° | 120.0° |
| C7 | C6 | O8 | 117.4° | 120.0° |
| C7 | C6 | N5 | 121.6° | 120.0° |
| C6 | C7 | H5 | 119.2° | 120.0° |
| O8 | C6 | N5 | 121.0° | 120.0° |
| C6 | N5 | C4 | 123.5° | 120.0° |
| N5 | C4 | C10 | 121.6° | 120.0° |
| N5 | C4 | H4 | 119.2° | 120.0° |
| O14 | C12 | C10 | 122.3° | 120.0° |
| O14 | C12 | O13 | 124.2° | 120.0° |
| C4 | C10 | C12 | 113.3° | 109.5° |
| C4 | C10 | H2 | 108.5° | 109.5° |
| C4 | C10 | H3 | 108.5° | 109.5° |
| C10 | C4 | H4 | 119.2° | 120.0° |
| C10 | C12 | O13 | 113.5° | 120.0° |
| C12 | C10 | H2 | 108.5° | 109.5° |
| C12 | C10 | H3 | 108.5° | 109.5° |
| C12 | O13 | H1 | 109.5° | 117.0° |
| H2 | C10 | H3 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | C7 | H6 | 180.0° | 180.0° |
| O1 | C2 | C7 | C6 | 179.4° | 180.0° |
| O1 | C2 | C7 | H5 | 0.6° | 0.0° |
| C2 | C7 | C6 | H5 | 180.0° | 179.9° |
| C2 | C7 | C6 | O8 | 178.0° | 0.0° |
| C2 | C7 | C6 | N5 | 1.4° | 180.0° |
| C7 | C2 | O1 | H7 | 180.0° | 179.9° |
| C7 | C6 | O8 | N5 | 179.5° | 180.0° |
| C7 | C6 | N5 | C4 | 27.9° | 180.0° |
| C6 | C7 | C2 | H6 | 0.6° | 0.0° |
| O8 | C6 | N5 | C4 | 151.6° | 0.0° |
| O8 | C6 | C7 | H5 | 2.0° | 180.0° |
| C6 | N5 | C4 | C10 | 179.0° | 180.0° |
| C6 | N5 | C4 | H4 | 1.0° | 0.0° |
| N5 | C6 | C7 | H5 | 178.5° | 0.0° |
| N5 | C4 | C10 | H4 | 180.0° | 180.0° |
| N5 | C4 | C10 | C12 | 84.3° | 125.0° |
| N5 | C4 | C10 | H2 | 36.2° | 5.0° |
| N5 | C4 | C10 | H3 | 155.1° | 115.0° |
| O14 | C12 | C10 | C4 | 35.6° | 0.0° |
| O14 | C12 | C10 | O13 | 180.0° | 179.7° |
| O14 | C12 | O13 | H1 | 0.0° | 0.0° |
| O14 | C12 | C10 | H2 | 85.0° | 120.0° |
| O14 | C12 | C10 | H3 | 156.2° | 120.0° |
| C4 | C10 | C12 | H2 | 120.6° | 120.0° |
| C4 | C10 | C12 | H3 | 120.6° | 120.0° |
| C4 | C10 | C12 | O13 | 144.4° | 179.7° |
| C4 | C10 | H2 | H3 | 118.3° | 120.0° |
| C10 | C12 | O13 | H1 | 180.0° | 179.7° |
| C12 | C10 | H2 | H3 | 118.2° | 120.0° |
| C12 | C10 | C4 | H4 | 95.7° | 55.0° |
| O13 | C12 | C10 | H2 | 95.0° | 60.3° |
| O13 | C12 | C10 | H3 | 23.8° | 59.7° |
| H2 | C10 | C4 | H4 | 143.8° | 175.0° |
| H3 | C10 | C4 | H4 | 24.9° | 65.0° |
| H5 | C7 | C2 | H6 | 179.3° | 180.0° |
| H6 | C2 | O1 | H7 | 0.0° | 0.1° |
