TJP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.22Å | 1.26Å | |
| C10 | O3 | sing | 1.45Å | 1.44Å | |
| C1 | N1 | sing | 1.35Å | 1.36Å | |
| C1 | N2 | sing | 1.34Å | 1.37Å | |
| N1 | C2 | sing | 1.37Å | 1.36Å | |
| O3 | C3 | sing | 1.35Å | 1.46Å | |
| N2 | C4 | doub | 1.31Å | 1.35Å | |
| C2 | C3 | sing | 1.48Å | 1.49Å | |
| C2 | C5 | doub | 1.37Å | 1.41Å | |
| C3 | O2 | doub | 1.21Å | 1.20Å | |
| C4 | C5 | sing | 1.40Å | 1.39Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| N1 | H7 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | N1 | 119.1° | 119.5° |
| O1 | C1 | N2 | 119.9° | 119.4° |
| C10 | O3 | C3 | 122.7° | 117.0° |
| O3 | C10 | H4 | 109.5° | 109.5° |
| O3 | C10 | H5 | 109.5° | 109.5° |
| O3 | C10 | H6 | 109.5° | 109.4° |
| N1 | C1 | N2 | 121.0° | 121.1° |
| C1 | N1 | C2 | 118.5° | 120.0° |
| C1 | N1 | H7 | 120.7° | 120.0° |
| C1 | N2 | C4 | 121.9° | 121.0° |
| N1 | C2 | C3 | 118.8° | 120.5° |
| N1 | C2 | C5 | 121.6° | 119.0° |
| C2 | N1 | H7 | 120.7° | 119.9° |
| O3 | C3 | C2 | 121.8° | 120.0° |
| O3 | C3 | O2 | 118.7° | 120.0° |
| N2 | C4 | C5 | 119.0° | 119.9° |
| N2 | C4 | H1 | 120.5° | 120.0° |
| C3 | C2 | C5 | 119.7° | 120.5° |
| C2 | C3 | O2 | 119.4° | 120.0° |
| C2 | C5 | C4 | 118.0° | 119.0° |
| C2 | C5 | H2 | 121.0° | 120.5° |
| C5 | C4 | H1 | 120.5° | 120.1° |
| C4 | C5 | H2 | 121.0° | 120.6° |
| H4 | C10 | H5 | 109.5° | 109.5° |
| H4 | C10 | H6 | 109.4° | 109.5° |
| H5 | C10 | H6 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | N1 | N2 | 179.0° | 180.0° |
| O1 | C1 | N1 | C2 | 179.7° | 180.0° |
| O1 | C1 | N2 | C4 | 179.6° | 179.4° |
| O1 | C1 | N1 | H7 | 0.3° | 0.2° |
| C10 | O3 | C3 | C2 | 2.7° | 180.0° |
| C10 | O3 | C3 | O2 | 176.9° | 0.0° |
| O3 | C10 | H4 | H5 | 120.0° | 120.1° |
| O3 | C10 | H4 | H6 | 120.0° | 120.0° |
| O3 | C10 | H5 | H6 | 120.0° | 120.0° |
| C1 | N1 | C2 | H7 | 180.0° | 179.8° |
| N1 | C1 | N2 | C4 | 1.4° | 0.6° |
| C1 | N1 | C2 | C3 | 179.4° | 179.7° |
| C1 | N1 | C2 | C5 | 0.5° | 0.2° |
| N2 | C1 | N1 | C2 | 0.7° | 0.0° |
| C1 | N2 | C4 | C5 | 1.9° | 0.9° |
| C1 | N2 | C4 | H1 | 178.2° | 179.7° |
| N2 | C1 | N1 | H7 | 179.3° | 179.8° |
| N1 | C2 | C3 | O3 | 69.6° | 180.0° |
| N1 | C2 | C3 | C5 | 179.8° | 180.0° |
| N1 | C2 | C3 | O2 | 110.1° | 0.0° |
| N1 | C2 | C5 | C4 | 0.9° | 0.0° |
| N1 | C2 | C5 | H2 | 179.1° | 180.0° |
| O3 | C3 | C2 | O2 | 179.7° | 180.0° |
| O3 | C3 | C2 | C5 | 110.2° | 0.0° |
| C3 | O3 | C10 | H4 | 180.0° | 60.0° |
| C3 | O3 | C10 | H5 | 60.0° | 60.1° |
| C3 | O3 | C10 | H6 | 60.0° | 180.0° |
| N2 | C4 | C5 | C2 | 1.6° | 0.6° |
| N2 | C4 | C5 | H1 | 180.0° | 179.4° |
| N2 | C4 | C5 | H2 | 178.4° | 179.4° |
| C3 | C2 | C5 | C4 | 178.9° | 180.0° |
| C3 | C2 | C5 | H2 | 1.1° | 0.0° |
| C3 | C2 | N1 | H7 | 0.6° | 0.0° |
| C5 | C2 | C3 | O2 | 70.1° | 180.0° |
| C2 | C5 | C4 | H2 | 180.0° | 180.0° |
| C2 | C5 | C4 | H1 | 178.4° | 180.0° |
| C5 | C2 | N1 | H7 | 179.6° | 180.0° |
| H1 | C4 | C5 | H2 | 1.5° | 0.0° |
| H4 | C10 | H5 | H6 | 120.0° | 120.0° |
