PAH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.49Å | |
| C1 | P | sing | 1.82Å | 1.76Å | |
| C1 | H11 | sing | 1.09Å | 1.12Å | |
| C1 | H12 | sing | 1.09Å | 1.12Å | |
| C2 | N3 | sing | 1.35Å | 1.32Å | |
| C2 | O2 | doub | 1.21Å | 1.29Å | |
| N3 | O3 | sing | 1.42Å | 1.36Å | |
| N3 | HN3 | sing | 0.97Å | 1.02Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| O1P | P | doub | 1.48Å | 1.52Å | |
| O2P | P | sing | 1.61Å | 1.56Å | |
| O2P | HOP2 | sing | 0.97Å | 0.95Å | |
| O3P | P | sing | 1.61Å | 1.56Å | |
| O3P | HOP3 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | P | 112.7° | 109.5° |
| C2 | C1 | H11 | 111.1° | 109.5° |
| C2 | C1 | H12 | 111.1° | 109.5° |
| C1 | C2 | N3 | 118.8° | 120.0° |
| C1 | C2 | O2 | 119.2° | 119.9° |
| P | C1 | H11 | 111.0° | 109.4° |
| P | C1 | H12 | 111.0° | 109.4° |
| C1 | P | O1P | 111.9° | 109.4° |
| C1 | P | O2P | 110.7° | 109.5° |
| C1 | P | O3P | 109.2° | 109.5° |
| H11 | C1 | H12 | 99.3° | 109.5° |
| N3 | C2 | O2 | 122.0° | 120.0° |
| C2 | N3 | O3 | 118.5° | 120.1° |
| C2 | N3 | HN3 | 119.3° | 119.9° |
| O3 | N3 | HN3 | 122.2° | 120.0° |
| N3 | O3 | HO3 | 118.5° | 106.8° |
| O1P | P | O2P | 107.5° | 109.5° |
| O1P | P | O3P | 108.0° | 109.4° |
| P | O2P | HOP2 | 110.7° | 106.8° |
| O2P | P | O3P | 109.5° | 109.5° |
| P | O3P | HOP3 | 109.2° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | P | H11 | 125.3° | 120.0° |
| C2 | C1 | P | H12 | 125.3° | 120.0° |
| C2 | C1 | H11 | H12 | 116.9° | 120.1° |
| C1 | C2 | N3 | O2 | 178.8° | 179.9° |
| C1 | C2 | N3 | O3 | 154.8° | 179.9° |
| C1 | C2 | N3 | HN3 | 25.2° | 0.0° |
| C2 | C1 | P | O1P | 87.8° | 60.0° |
| C2 | C1 | P | O2P | 32.1° | 180.0° |
| C2 | C1 | P | O3P | 152.7° | 60.0° |
| P | C1 | H11 | H12 | 116.9° | 119.9° |
| P | C1 | C2 | N3 | 100.1° | 90.0° |
| P | C1 | C2 | O2 | 78.8° | 90.0° |
| C1 | P | O1P | O2P | 121.7° | 120.0° |
| C1 | P | O1P | O3P | 120.2° | 119.9° |
| C1 | P | O2P | O3P | 120.4° | 120.0° |
| C1 | P | O2P | HOP2 | 180.0° | 180.0° |
| C1 | P | O3P | HOP3 | 180.0° | 60.1° |
| H11 | C1 | C2 | N3 | 25.2° | 30.0° |
| H11 | C1 | C2 | O2 | 156.0° | 150.0° |
| H11 | C1 | P | O1P | 37.5° | 60.0° |
| H11 | C1 | P | O2P | 157.4° | 60.0° |
| H11 | C1 | P | O3P | 82.0° | 180.0° |
| H12 | C1 | C2 | N3 | 134.7° | 150.0° |
| H12 | C1 | C2 | O2 | 46.5° | 29.9° |
| H12 | C1 | P | O1P | 146.9° | 180.0° |
| H12 | C1 | P | O2P | 93.2° | 60.0° |
| H12 | C1 | P | O3P | 27.5° | 60.1° |
| C2 | N3 | O3 | HN3 | 180.0° | 179.9° |
| C2 | N3 | O3 | HO3 | 180.0° | 180.0° |
| O2 | C2 | N3 | O3 | 26.4° | 0.0° |
| O2 | C2 | N3 | HN3 | 153.6° | 179.9° |
| HN3 | N3 | O3 | HO3 | 0.0° | 0.0° |
| O1P | P | O2P | O3P | 117.1° | 120.0° |
| O1P | P | O2P | HOP2 | 57.5° | 60.0° |
| O1P | P | O3P | HOP3 | 58.1° | 180.0° |
| O2P | P | O3P | HOP3 | 58.7° | 60.0° |
| HOP2 | O2P | P | O3P | 59.6° | 60.0° |
