TCX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| C3 | N | sing | 1.47Å | 1.46Å | |
| N | P | sing | 1.68Å | 1.70Å | |
| P | O3 | sing | 1.61Å | 1.67Å | |
| P | O2 | doub | 1.48Å | 1.55Å | |
| P | OXT | sing | 1.61Å | 1.61Å | |
| C4 | H41C | sing | 1.09Å | 1.10Å | |
| C4 | H42C | sing | 1.09Å | 1.10Å | |
| C4 | H43C | sing | 1.09Å | 1.10Å | |
| C3 | H31C | sing | 1.09Å | 1.10Å | |
| C3 | H32C | sing | 1.09Å | 1.10Å | |
| N | HN1 | sing | 1.01Å | 1.00Å | |
| O3 | H3 | sing | 0.97Å | 0.95Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C3 | N | 106.4° | 109.5° |
| C3 | C4 | H41C | 109.5° | 109.5° |
| C3 | C4 | H42C | 109.5° | 109.5° |
| C3 | C4 | H43C | 109.4° | 109.4° |
| C4 | C3 | H31C | 110.5° | 109.4° |
| C4 | C3 | H32C | 111.2° | 109.5° |
| C3 | N | P | 112.7° | 111.0° |
| N | C3 | H31C | 110.5° | 109.5° |
| N | C3 | H32C | 111.2° | 109.5° |
| C3 | N | HN1 | 108.4° | 111.0° |
| N | P | O3 | 104.1° | 109.5° |
| N | P | O2 | 120.3° | 109.5° |
| N | P | OXT | 103.0° | 109.5° |
| P | N | HN1 | 108.4° | 111.0° |
| O3 | P | O2 | 114.8° | 109.5° |
| O3 | P | OXT | 103.0° | 109.5° |
| P | O3 | H3 | 109.5° | 114.0° |
| O2 | P | OXT | 109.6° | 109.4° |
| P | OXT | HXT | 109.5° | 114.0° |
| H41C | C4 | H42C | 109.5° | 109.5° |
| H41C | C4 | H43C | 109.5° | 109.4° |
| H42C | C4 | H43C | 109.5° | 109.5° |
| H31C | C3 | H32C | 107.1° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C3 | N | H31C | 120.0° | 120.0° |
| C4 | C3 | N | H32C | 121.2° | 120.1° |
| C4 | C3 | N | P | 134.1° | 135.0° |
| C3 | C4 | H41C | H42C | 120.0° | 120.1° |
| C3 | C4 | H41C | H43C | 120.0° | 119.9° |
| C3 | C4 | H42C | H43C | 120.0° | 120.0° |
| C4 | C3 | H31C | H32C | 121.3° | 120.0° |
| C4 | C3 | N | HN1 | 14.1° | 101.1° |
| C3 | N | P | HN1 | 120.0° | 123.9° |
| C3 | N | P | O3 | 138.6° | 60.0° |
| C3 | N | P | O2 | 8.2° | 180.0° |
| C3 | N | P | OXT | 114.1° | 60.0° |
| N | C3 | C4 | H41C | 70.1° | 179.9° |
| N | C3 | C4 | H42C | 49.9° | 60.0° |
| N | C3 | C4 | H43C | 169.9° | 60.1° |
| N | C3 | H31C | H32C | 121.2° | 120.0° |
| N | P | O3 | O2 | 133.6° | 120.0° |
| N | P | O3 | OXT | 107.3° | 120.0° |
| N | P | O2 | OXT | 119.1° | 119.9° |
| P | N | C3 | H31C | 105.9° | 15.0° |
| P | N | C3 | H32C | 12.9° | 105.0° |
| N | P | O3 | H3 | 47.5° | 60.0° |
| N | P | OXT | HXT | 151.9° | 180.0° |
| O3 | P | O2 | OXT | 115.4° | 120.0° |
| O3 | P | N | HN1 | 18.6° | 63.9° |
| O3 | P | OXT | HXT | 100.0° | 60.0° |
| O2 | P | N | HN1 | 111.8° | 56.1° |
| O2 | P | O3 | H3 | 178.8° | 180.0° |
| O2 | P | OXT | HXT | 22.6° | 60.0° |
| OXT | P | N | HN1 | 125.9° | 176.0° |
| OXT | P | O3 | H3 | 59.7° | 60.0° |
| H41C | C4 | H42C | H43C | 120.0° | 119.9° |
| H41C | C4 | C3 | H31C | 50.0° | 60.1° |
| H41C | C4 | C3 | H32C | 168.8° | 59.9° |
| H42C | C4 | C3 | H31C | 170.0° | 60.0° |
| H42C | C4 | C3 | H32C | 71.2° | 180.0° |
| H43C | C4 | C3 | H31C | 70.1° | 179.9° |
| H43C | C4 | C3 | H32C | 48.8° | 59.9° |
| H31C | C3 | N | HN1 | 134.1° | 138.9° |
| H32C | C3 | N | HN1 | 107.1° | 19.0° |
