TJS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.22Å | 1.26Å | |
| C1 | N1 | sing | 1.33Å | 1.35Å | |
| C1 | N2 | sing | 1.34Å | 1.34Å | |
| N1 | C2 | doub | 1.32Å | 1.34Å | |
| N2 | C4 | sing | 1.36Å | 1.35Å | |
| O2 | C3 | doub | 1.21Å | 1.25Å | |
| C2 | C3 | sing | 1.49Å | 1.48Å | |
| C2 | C5 | sing | 1.41Å | 1.48Å | |
| C3 | O3 | sing | 1.35Å | 1.25Å | |
| C4 | C5 | doub | 1.36Å | 1.48Å | |
| C4 | C9 | sing | 1.50Å | 1.51Å | |
| C5 | C6 | sing | 1.51Å | 1.51Å | |
| C9 | C8 | sing | 1.53Å | 1.53Å | |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C9 | H1 | sing | 1.09Å | 1.10Å | |
| C9 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| O3 | H10 | sing | 0.97Å | 0.95Å | |
| N2 | H5 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | N1 | 118.5° | 119.6° |
| O1 | C1 | N2 | 119.9° | 119.5° |
| N1 | C1 | N2 | 121.6° | 120.9° |
| C1 | N1 | C2 | 122.0° | 120.5° |
| C1 | N2 | C4 | 122.8° | 120.8° |
| C1 | N2 | H5 | 118.6° | 119.6° |
| N1 | C2 | C3 | 119.7° | 120.1° |
| N1 | C2 | C5 | 119.5° | 119.9° |
| N2 | C4 | C5 | 118.4° | 119.0° |
| N2 | C4 | C9 | 120.9° | 118.1° |
| C4 | N2 | H5 | 118.6° | 119.6° |
| O2 | C3 | C2 | 116.6° | 120.0° |
| O2 | C3 | O3 | 122.9° | 120.0° |
| C3 | C2 | C5 | 120.8° | 120.0° |
| C2 | C3 | O3 | 120.5° | 120.0° |
| C2 | C5 | C4 | 115.8° | 118.9° |
| C2 | C5 | C6 | 121.6° | 118.2° |
| C3 | O3 | H10 | 109.5° | 117.0° |
| C5 | C4 | C9 | 120.8° | 122.9° |
| C4 | C5 | C6 | 122.7° | 122.9° |
| C4 | C9 | C8 | 113.0° | 110.5° |
| C4 | C9 | H1 | 108.6° | 109.3° |
| C4 | C9 | H2 | 108.6° | 109.3° |
| C5 | C6 | C7 | 111.2° | 110.6° |
| C5 | C6 | H6 | 109.1° | 109.2° |
| C5 | C6 | H7 | 109.1° | 109.2° |
| C9 | C8 | C7 | 113.7° | 108.4° |
| C8 | C9 | H1 | 108.6° | 109.2° |
| C8 | C9 | H2 | 108.6° | 109.2° |
| C9 | C8 | H8 | 108.4° | 109.7° |
| C9 | C8 | H9 | 108.4° | 109.6° |
| C6 | C7 | C8 | 112.2° | 108.4° |
| C6 | C7 | H3 | 108.8° | 109.7° |
| C6 | C7 | H4 | 108.8° | 109.7° |
| C7 | C6 | H6 | 109.0° | 109.3° |
| C7 | C6 | H7 | 109.1° | 109.3° |
| C8 | C7 | H3 | 108.8° | 109.7° |
| C8 | C7 | H4 | 108.8° | 109.7° |
| C7 | C8 | H8 | 108.4° | 109.7° |
| C7 | C8 | H9 | 108.4° | 109.7° |
| H1 | C9 | H2 | 109.5° | 109.3° |
| H3 | C7 | H4 | 109.5° | 109.7° |
| H6 | C6 | H7 | 109.4° | 109.2° |
| H8 | C8 | H9 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | N1 | N2 | 179.3° | 180.0° |
| O1 | C1 | N1 | C2 | 179.7° | 179.8° |
| O1 | C1 | N2 | C4 | 179.7° | 179.9° |
| O1 | C1 | N2 | H5 | 0.3° | 0.2° |
| N1 | C1 | N2 | C4 | 1.0° | 0.2° |
| C1 | N1 | C2 | C3 | 178.4° | 179.9° |
| C1 | N1 | C2 | C5 | 0.5° | 0.1° |
| N1 | C1 | N2 | H5 | 179.0° | 179.8° |
| N2 | C1 | N1 | C2 | 0.5° | 0.1° |
| C1 | N2 | C4 | H5 | 180.0° | 180.0° |
| C1 | N2 | C4 | C5 | 0.5° | 0.5° |
| C1 | N2 | C4 | C9 | 179.7° | 179.1° |
| N1 | C2 | C3 | O2 | 78.3° | 180.0° |
| N1 | C2 | C3 | C5 | 177.8° | 180.0° |
| N1 | C2 | C3 | O3 | 102.8° | 0.0° |
| N1 | C2 | C5 | C4 | 0.9° | 0.2° |
| N1 | C2 | C5 | C6 | 179.7° | 179.7° |
| N2 | C4 | C5 | C2 | 0.4° | 0.5° |
| N2 | C4 | C5 | C9 | 179.8° | 179.5° |
| N2 | C4 | C5 | C6 | 179.8° | 179.5° |
| N2 | C4 | C9 | C8 | 169.1° | 162.6° |
| N2 | C4 | C9 | H1 | 70.4° | 42.3° |
| N2 | C4 | C9 | H2 | 48.6° | 77.2° |
| O2 | C3 | C2 | O3 | 178.8° | 180.0° |
| O2 | C3 | C2 | C5 | 99.5° | 0.0° |
| O2 | C3 | O3 | H10 | 0.0° | 0.1° |
| C3 | C2 | C5 | C4 | 178.8° | 179.8° |
| C3 | C2 | C5 | C6 | 1.8° | 0.2° |
| C2 | C3 | O3 | H10 | 178.8° | 180.0° |
| C5 | C2 | C3 | O3 | 79.4° | 179.9° |
| C2 | C5 | C4 | C6 | 179.4° | 180.0° |
| C2 | C5 | C4 | C9 | 179.3° | 179.0° |
| C2 | C5 | C6 | C7 | 162.2° | 162.3° |
| C2 | C5 | C6 | H6 | 77.5° | 42.0° |
| C2 | C5 | C6 | H7 | 41.9° | 77.5° |
| C5 | C4 | C9 | C8 | 10.7° | 17.9° |
| C4 | C5 | C6 | C7 | 18.5° | 17.8° |
| C5 | C4 | C9 | H1 | 109.9° | 138.1° |
| C5 | C4 | C9 | H2 | 131.2° | 102.3° |
| C4 | C5 | C6 | H6 | 101.8° | 138.1° |
| C4 | C5 | C6 | H7 | 138.7° | 102.5° |
| C5 | C4 | N2 | H5 | 179.5° | 179.5° |
| C9 | C4 | C5 | C6 | 0.1° | 1.0° |
| C4 | C9 | C8 | H1 | 120.5° | 120.3° |
| C4 | C9 | C8 | H2 | 120.5° | 120.3° |
| C4 | C9 | C8 | C7 | 40.5° | 50.8° |
| C4 | C9 | H1 | H2 | 118.4° | 119.5° |
| C4 | C9 | C8 | H8 | 161.1° | 170.5° |
| C4 | C9 | C8 | H9 | 80.1° | 68.9° |
| C9 | C4 | N2 | H5 | 0.3° | 0.9° |
| C5 | C6 | C7 | H6 | 120.3° | 120.3° |
| C5 | C6 | C7 | H7 | 120.3° | 120.3° |
| C5 | C6 | C7 | C8 | 47.6° | 50.6° |
| C5 | C6 | C7 | H3 | 168.0° | 170.4° |
| C5 | C6 | C7 | H4 | 72.8° | 69.1° |
| C5 | C6 | H6 | H7 | 119.2° | 119.4° |
| C9 | C8 | C7 | C6 | 61.3° | 69.1° |
| C9 | C8 | C7 | H8 | 120.6° | 119.7° |
| C9 | C8 | C7 | H9 | 120.6° | 119.7° |
| C8 | C9 | H1 | H2 | 118.4° | 119.4° |
| C9 | C8 | C7 | H3 | 178.3° | 171.1° |
| C9 | C8 | C7 | H4 | 59.1° | 50.6° |
| C9 | C8 | H8 | H9 | 118.1° | 120.5° |
| C6 | C7 | C8 | H3 | 120.4° | 119.7° |
| C6 | C7 | C8 | H4 | 120.4° | 119.7° |
| C6 | C7 | H3 | H4 | 118.7° | 120.5° |
| C7 | C6 | H6 | H7 | 119.2° | 119.5° |
| C6 | C7 | C8 | H8 | 178.1° | 171.1° |
| C6 | C7 | C8 | H9 | 59.3° | 50.6° |
| C7 | C8 | C9 | H1 | 80.0° | 171.1° |
| C7 | C8 | C9 | H2 | 161.0° | 69.5° |
| C8 | C7 | H3 | H4 | 118.8° | 120.6° |
| C8 | C7 | C6 | H6 | 72.7° | 170.9° |
| C8 | C7 | C6 | H7 | 167.9° | 69.6° |
| C7 | C8 | H8 | H9 | 118.1° | 120.6° |
| H1 | C9 | C8 | H8 | 40.6° | 69.2° |
| H1 | C9 | C8 | H9 | 159.4° | 51.3° |
| H2 | C9 | C8 | H8 | 78.3° | 50.3° |
| H2 | C9 | C8 | H9 | 40.4° | 170.8° |
| H3 | C7 | C6 | H6 | 47.7° | 69.3° |
| H3 | C7 | C6 | H7 | 71.7° | 50.2° |
| H3 | C7 | C8 | H8 | 57.7° | 51.4° |
| H3 | C7 | C8 | H9 | 61.1° | 69.2° |
| H4 | C7 | C6 | H6 | 166.9° | 51.2° |
| H4 | C7 | C6 | H7 | 47.5° | 170.6° |
| H4 | C7 | C8 | H8 | 61.5° | 69.2° |
| H4 | C7 | C8 | H9 | 179.7° | 170.3° |
