TJ1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | O | sing | 1.21Å | 1.42Å | |
| N1 | C3 | doub | 1.29Å | 1.30Å | |
| O | C4 | sing | 1.34Å | 1.34Å | |
| C3 | C1 | sing | 1.51Å | 1.49Å | |
| C3 | N | sing | 1.38Å | 1.36Å | |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C1 | C | sing | 1.53Å | 1.51Å | |
| C4 | O1 | doub | 1.22Å | 1.29Å | |
| C4 | N | sing | 1.35Å | 1.34Å | |
| N | H1 | sing | 0.97Å | 1.00Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C | H6 | sing | 1.09Å | 1.10Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | N1 | C3 | 103.4° | 111.7° |
| N1 | O | C4 | 107.7° | 110.6° |
| N1 | C3 | C1 | 124.7° | 126.4° |
| N1 | C3 | N | 114.7° | 107.2° |
| O | C4 | O1 | 114.9° | 127.0° |
| O | C4 | N | 110.6° | 106.0° |
| C1 | C3 | N | 120.6° | 126.4° |
| C3 | C1 | C2 | 111.2° | 109.5° |
| C3 | C1 | C | 111.0° | 109.5° |
| C3 | C1 | H2 | 107.6° | 109.5° |
| C3 | N | C4 | 103.6° | 104.4° |
| C3 | N | H1 | 128.2° | 127.8° |
| C2 | C1 | C | 112.2° | 109.5° |
| C2 | C1 | H2 | 107.3° | 109.4° |
| C1 | C2 | H3 | 109.5° | 109.5° |
| C1 | C2 | H4 | 109.4° | 109.5° |
| C1 | C2 | H5 | 109.5° | 109.5° |
| C | C1 | H2 | 107.3° | 109.5° |
| C1 | C | H6 | 109.5° | 109.5° |
| C1 | C | H7 | 109.5° | 109.5° |
| C1 | C | H8 | 109.5° | 109.4° |
| O1 | C4 | N | 134.5° | 127.0° |
| C4 | N | H1 | 128.2° | 127.8° |
| H3 | C2 | H4 | 109.5° | 109.5° |
| H3 | C2 | H5 | 109.5° | 109.4° |
| H4 | C2 | H5 | 109.5° | 109.4° |
| H6 | C | H7 | 109.4° | 109.5° |
| H6 | C | H8 | 109.5° | 109.4° |
| H7 | C | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | N1 | C3 | C1 | 177.0° | 180.0° |
| O | N1 | C3 | N | 0.5° | 0.0° |
| N1 | O | C4 | O1 | 178.0° | 180.0° |
| N1 | O | C4 | N | 0.7° | 0.2° |
| C3 | N1 | O | C4 | 0.1° | 0.2° |
| N1 | C3 | C1 | N | 177.4° | 180.0° |
| N1 | C3 | C1 | C2 | 43.5° | 25.0° |
| N1 | C3 | C1 | C | 169.2° | 95.0° |
| N1 | C3 | N | C4 | 1.0° | 0.1° |
| N1 | C3 | N | H1 | 179.0° | 179.8° |
| N1 | C3 | C1 | H2 | 73.7° | 145.0° |
| O | C4 | N | C3 | 1.0° | 0.2° |
| O | C4 | O1 | N | 178.4° | 179.7° |
| O | C4 | N | H1 | 179.0° | 179.8° |
| C3 | C1 | C2 | C | 125.0° | 120.0° |
| C3 | C1 | C2 | H2 | 117.4° | 120.0° |
| C3 | C1 | C | H2 | 117.3° | 120.1° |
| C1 | C3 | N | C4 | 176.7° | 179.9° |
| C1 | C3 | N | H1 | 3.3° | 0.2° |
| C3 | C1 | C2 | H3 | 180.0° | 60.0° |
| C3 | C1 | C2 | H4 | 60.0° | 180.0° |
| C3 | C1 | C2 | H5 | 60.0° | 60.0° |
| C3 | C1 | C | H6 | 180.0° | 180.0° |
| C3 | C1 | C | H7 | 60.0° | 59.9° |
| C3 | C1 | C | H8 | 60.0° | 60.0° |
| N | C3 | C1 | C2 | 139.1° | 155.0° |
| N | C3 | C1 | C | 13.4° | 85.0° |
| C3 | N | C4 | O1 | 177.4° | 180.0° |
| C3 | N | C4 | H1 | 180.0° | 180.0° |
| N | C3 | C1 | H2 | 103.7° | 35.0° |
| C2 | C1 | C | H2 | 117.6° | 119.9° |
| C1 | C2 | H3 | H4 | 120.0° | 120.0° |
| C1 | C2 | H3 | H5 | 120.0° | 120.0° |
| C1 | C2 | H4 | H5 | 120.0° | 120.0° |
| C2 | C1 | C | H6 | 54.9° | 60.0° |
| C2 | C1 | C | H7 | 174.9° | 60.1° |
| C2 | C1 | C | H8 | 65.1° | 179.9° |
| C | C1 | C2 | H3 | 55.0° | 60.0° |
| C | C1 | C2 | H4 | 65.0° | 60.0° |
| C | C1 | C2 | H5 | 175.0° | 180.0° |
| C1 | C | H6 | H7 | 120.0° | 120.1° |
| C1 | C | H6 | H8 | 120.0° | 119.9° |
| C1 | C | H7 | H8 | 120.0° | 120.0° |
| O1 | C4 | N | H1 | 2.5° | 0.0° |
| H2 | C1 | C2 | H3 | 62.6° | 180.0° |
| H2 | C1 | C2 | H4 | 177.4° | 60.0° |
| H2 | C1 | C2 | H5 | 57.4° | 60.0° |
| H2 | C1 | C | H6 | 62.7° | 59.9° |
| H2 | C1 | C | H7 | 57.3° | 180.0° |
| H2 | C1 | C | H8 | 177.3° | 60.0° |
| H3 | C2 | H4 | H5 | 120.0° | 120.0° |
| H6 | C | H7 | H8 | 120.0° | 120.0° |
