TJJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C1 | doub | 1.21Å | 1.23Å | |
| C3 | C4 | sing | 1.40Å | 1.40Å | |
| C3 | C2 | doub | 1.37Å | 1.40Å | |
| C1 | C2 | sing | 1.48Å | 1.50Å | |
| C1 | O1 | sing | 1.35Å | 1.25Å | |
| C4 | N1 | doub | 1.31Å | 1.35Å | |
| C2 | N2 | sing | 1.37Å | 1.35Å | |
| N1 | C9 | sing | 1.34Å | 1.36Å | |
| N2 | C9 | sing | 1.35Å | 1.35Å | |
| C9 | O3 | doub | 1.22Å | 1.27Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| O1 | H4 | sing | 0.97Å | 0.95Å | |
| N2 | H3 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C1 | C2 | 119.7° | 120.0° |
| O2 | C1 | O1 | 119.5° | 120.0° |
| C4 | C3 | C2 | 117.7° | 118.9° |
| C3 | C4 | N1 | 119.2° | 119.9° |
| C3 | C4 | H1 | 120.4° | 120.0° |
| C4 | C3 | H2 | 121.2° | 120.6° |
| C3 | C2 | C1 | 123.5° | 120.5° |
| C3 | C2 | N2 | 121.1° | 119.0° |
| C2 | C3 | H2 | 121.1° | 120.5° |
| C2 | C1 | O1 | 120.7° | 120.0° |
| C1 | C2 | N2 | 115.5° | 120.5° |
| C1 | O1 | H4 | 109.5° | 117.0° |
| C4 | N1 | C9 | 121.6° | 121.0° |
| N1 | C4 | H1 | 120.4° | 120.0° |
| C2 | N2 | C9 | 120.1° | 120.0° |
| C2 | N2 | H3 | 120.0° | 120.0° |
| N1 | C9 | N2 | 120.4° | 121.1° |
| N1 | C9 | O3 | 122.0° | 119.4° |
| N2 | C9 | O3 | 117.6° | 119.5° |
| C9 | N2 | H3 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C1 | C2 | C3 | 74.8° | 0.1° |
| O2 | C1 | C2 | O1 | 176.7° | 179.9° |
| O2 | C1 | C2 | N2 | 104.8° | 179.7° |
| O2 | C1 | O1 | H4 | 0.0° | 0.1° |
| C4 | C3 | C2 | H2 | 180.0° | 179.9° |
| C4 | C3 | C2 | C1 | 180.0° | 180.0° |
| C3 | C4 | N1 | H1 | 180.0° | 179.9° |
| C4 | C3 | C2 | N2 | 0.4° | 0.2° |
| C3 | C4 | N1 | C9 | 2.6° | 0.1° |
| C3 | C2 | C1 | N2 | 179.6° | 179.8° |
| C3 | C2 | C1 | O1 | 108.6° | 180.0° |
| C2 | C3 | C4 | N1 | 1.8° | 0.1° |
| C3 | C2 | N2 | C9 | 0.2° | 0.5° |
| C2 | C3 | C4 | H1 | 178.2° | 180.0° |
| C3 | C2 | N2 | H3 | 179.8° | 179.7° |
| C1 | C2 | N2 | C9 | 179.4° | 179.7° |
| C1 | C2 | C3 | H2 | 0.0° | 0.1° |
| C2 | C1 | O1 | H4 | 176.7° | 180.0° |
| C1 | C2 | N2 | H3 | 0.6° | 0.1° |
| O1 | C1 | C2 | N2 | 71.8° | 0.2° |
| C4 | N1 | C9 | N2 | 2.0° | 0.2° |
| C4 | N1 | C9 | O3 | 177.2° | 180.0° |
| N1 | C4 | C3 | H2 | 178.2° | 180.0° |
| C2 | N2 | C9 | N1 | 0.6° | 0.5° |
| C2 | N2 | C9 | H3 | 180.0° | 179.7° |
| C2 | N2 | C9 | O3 | 178.7° | 179.7° |
| N2 | C2 | C3 | H2 | 179.6° | 179.7° |
| N1 | C9 | N2 | O3 | 179.2° | 179.8° |
| C9 | N1 | C4 | H1 | 177.4° | 180.0° |
| N1 | C9 | N2 | H3 | 179.5° | 179.7° |
| O3 | C9 | N2 | H3 | 1.3° | 0.0° |
| H1 | C4 | C3 | H2 | 1.8° | 0.1° |
