PZP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| P | O1P | sing | 1.61Å | 1.51Å | |
| P | O2P | sing | 1.61Å | 1.51Å | |
| P | O3P | doub | 1.48Å | 1.50Å | |
| P | O4P | sing | 1.61Å | 1.90Å | |
| N1 | C2 | doub | 1.32Å | 1.37Å | Aromatic |
| N1 | C6 | sing | 1.32Å | 1.36Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.41Å | Aromatic |
| C2 | C2A | sing | 1.51Å | 1.50Å | |
| C3 | O3 | sing | 1.36Å | 1.36Å | |
| C3 | C4 | doub | 1.40Å | 1.41Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| C4 | C4A | sing | 1.48Å | 1.49Å | |
| C5 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| C5 | C5A | sing | 1.51Å | 1.58Å | |
| C4A | N4A | doub | 1.29Å | 1.29Å | |
| O4P | C5A | sing | 1.43Å | 1.32Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| O1P | HO1P | sing | 0.97Å | 0.95Å | |
| C2A | H2A | sing | 1.09Å | 1.10Å | |
| C2A | H2AA | sing | 1.09Å | 1.10Å | |
| C2A | H2AB | sing | 1.09Å | 1.10Å | |
| O2P | HO2P | sing | 0.97Å | 0.95Å | |
| C4A | H4A | sing | 1.08Å | 1.08Å | |
| N4A | HN4A | sing | 0.97Å | 1.00Å | |
| C5A | H5A | sing | 1.09Å | 1.10Å | |
| C5A | H5AA | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1P | P | O2P | 116.5° | 109.5° |
| O1P | P | O3P | 119.0° | 109.5° |
| O1P | P | O4P | 101.1° | 109.5° |
| P | O1P | HO1P | 109.5° | 114.0° |
| O2P | P | O3P | 115.3° | 109.5° |
| O2P | P | O4P | 98.2° | 109.4° |
| P | O2P | HO2P | 109.5° | 114.0° |
| O3P | P | O4P | 101.2° | 109.4° |
| P | O4P | C5A | 118.8° | 123.0° |
| C2 | N1 | C6 | 123.2° | 122.2° |
| N1 | C2 | C3 | 116.9° | 120.8° |
| N1 | C2 | C2A | 118.5° | 119.6° |
| N1 | C6 | C5 | 120.5° | 121.1° |
| N1 | C6 | H6 | 119.7° | 119.5° |
| C3 | C2 | C2A | 124.6° | 119.6° |
| C2 | C3 | O3 | 116.9° | 120.6° |
| C2 | C3 | C4 | 121.2° | 118.9° |
| C2 | C2A | H2A | 109.5° | 109.5° |
| C2 | C2A | H2AA | 109.5° | 109.5° |
| C2 | C2A | H2AB | 109.5° | 109.5° |
| O3 | C3 | C4 | 121.9° | 120.6° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| C3 | C4 | C5 | 119.8° | 118.1° |
| C3 | C4 | C4A | 121.9° | 120.9° |
| C5 | C4 | C4A | 118.2° | 121.0° |
| C4 | C5 | C6 | 118.3° | 119.0° |
| C4 | C5 | C5A | 122.7° | 120.5° |
| C4 | C4A | N4A | 121.2° | 120.0° |
| C4 | C4A | H4A | 119.4° | 120.0° |
| C6 | C5 | C5A | 118.9° | 120.5° |
| C5 | C6 | H6 | 119.7° | 119.4° |
| C5 | C5A | O4P | 108.9° | 109.5° |
| C5 | C5A | H5A | 109.7° | 109.5° |
| C5 | C5A | H5AA | 109.7° | 109.5° |
| N4A | C4A | H4A | 119.4° | 120.0° |
| C4A | N4A | HN4A | 112.0° | 120.0° |
| O4P | C5A | H5A | 109.7° | 109.4° |
| O4P | C5A | H5AA | 109.7° | 109.4° |
| H2A | C2A | H2AA | 109.5° | 109.5° |
| H2A | C2A | H2AB | 109.4° | 109.5° |
| H2AA | C2A | H2AB | 109.5° | 109.4° |
| H5A | C5A | H5AA | 109.3° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1P | P | O2P | O3P | 146.6° | 120.0° |
| O1P | P | O2P | O4P | 106.8° | 120.0° |
| O1P | P | O3P | O4P | 109.5° | 120.0° |
| O1P | P | O4P | C5A | 174.1° | 175.0° |
| O1P | P | O2P | HO2P | 146.6° | 60.0° |
| O2P | P | O3P | O4P | 104.7° | 119.9° |
| O2P | P | O4P | C5A | 66.7° | 65.0° |
| O2P | P | O1P | HO1P | 145.3° | 60.0° |
| O3P | P | O4P | C5A | 51.3° | 55.0° |
| O3P | P | O1P | HO1P | 0.0° | 60.0° |
| O3P | P | O2P | HO2P | 0.0° | 180.0° |
| P | O4P | C5A | C5 | 146.6° | 180.0° |
| O4P | P | O1P | HO1P | 109.6° | 180.0° |
| O4P | P | O2P | HO2P | 106.6° | 60.0° |
| P | O4P | C5A | H5A | 93.4° | 60.0° |
| P | O4P | C5A | H5AA | 26.6° | 60.0° |
| N1 | C2 | C3 | C2A | 179.5° | 179.9° |
| N1 | C2 | C3 | O3 | 179.4° | 180.0° |
| N1 | C2 | C3 | C4 | 0.2° | 0.1° |
| C2 | N1 | C6 | C5 | 0.6° | 0.1° |
| C2 | N1 | C6 | H6 | 179.4° | 180.0° |
| N1 | C2 | C2A | H2A | 0.0° | 90.0° |
| N1 | C2 | C2A | H2AA | 120.0° | 150.0° |
| N1 | C2 | C2A | H2AB | 120.0° | 30.0° |
| C6 | N1 | C2 | C3 | 0.0° | 0.1° |
| C6 | N1 | C2 | C2A | 179.5° | 180.0° |
| N1 | C6 | C5 | C4 | 1.0° | 0.1° |
| N1 | C6 | C5 | H6 | 180.0° | 179.9° |
| N1 | C6 | C5 | C5A | 178.2° | 180.0° |
| C2 | C3 | O3 | C4 | 179.6° | 179.9° |
| C2 | C3 | C4 | C5 | 0.2° | 0.1° |
| C2 | C3 | C4 | C4A | 179.7° | 180.0° |
| C2 | C3 | O3 | HO3 | 180.0° | 90.0° |
| C3 | C2 | C2A | H2A | 179.5° | 90.0° |
| C3 | C2 | C2A | H2AA | 59.5° | 30.0° |
| C3 | C2 | C2A | H2AB | 60.5° | 149.9° |
| C2A | C2 | C3 | O3 | 0.1° | 0.1° |
| C2A | C2 | C3 | C4 | 179.7° | 180.0° |
| C2 | C2A | H2A | H2AA | 120.0° | 120.0° |
| C2 | C2A | H2A | H2AB | 120.0° | 120.0° |
| C2 | C2A | H2AA | H2AB | 120.0° | 120.0° |
| O3 | C3 | C4 | C5 | 179.7° | 180.0° |
| O3 | C3 | C4 | C4A | 0.2° | 0.1° |
| C3 | C4 | C5 | C4A | 179.9° | 179.9° |
| C3 | C4 | C5 | C6 | 0.8° | 0.1° |
| C3 | C4 | C5 | C5A | 177.8° | 180.0° |
| C3 | C4 | C4A | N4A | 101.6° | 0.1° |
| C4 | C3 | O3 | HO3 | 0.5° | 89.9° |
| C3 | C4 | C4A | H4A | 78.4° | 180.0° |
| C4 | C5 | C6 | C5A | 177.2° | 180.0° |
| C5 | C4 | C4A | N4A | 78.3° | 179.9° |
| C4 | C5 | C5A | O4P | 84.4° | 180.0° |
| C4 | C5 | C6 | H6 | 179.0° | 180.0° |
| C5 | C4 | C4A | H4A | 101.6° | 0.1° |
| C4 | C5 | C5A | H5A | 155.6° | 60.0° |
| C4 | C5 | C5A | H5AA | 35.6° | 60.0° |
| C4A | C4 | C5 | C6 | 179.1° | 180.0° |
| C4A | C4 | C5 | C5A | 2.1° | 0.1° |
| C4 | C4A | N4A | H4A | 180.0° | 180.0° |
| C4 | C4A | N4A | HN4A | 180.0° | 180.0° |
| C6 | C5 | C5A | O4P | 92.6° | 0.1° |
| C6 | C5 | C5A | H5A | 27.4° | 120.0° |
| C6 | C5 | C5A | H5AA | 147.4° | 119.9° |
| C5 | C5A | O4P | H5A | 120.0° | 120.0° |
| C5 | C5A | O4P | H5AA | 120.0° | 120.0° |
| C5A | C5 | C6 | H6 | 1.8° | 0.1° |
| C5 | C5A | H5A | H5AA | 120.2° | 120.1° |
| O4P | C5A | H5A | H5AA | 120.2° | 120.0° |
| H2A | C2A | H2AA | H2AB | 120.0° | 120.0° |
| H4A | C4A | N4A | HN4A | 0.0° | 0.1° |
