PPQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| NP | CAP | sing | 1.47Å | 1.45Å | |
| NP | HNP1 | sing | 1.01Å | 1.02Å | |
| NP | HNP2 | sing | 1.01Å | 1.02Å | |
| CAP | CBP | sing | 1.53Å | 1.52Å | |
| CAP | CP | sing | 1.51Å | 1.54Å | |
| CAP | HAP | sing | 1.09Å | 1.11Å | |
| CBP | CGP | sing | 1.53Å | 1.52Å | |
| CBP | HBP1 | sing | 1.09Å | 1.12Å | |
| CBP | HBP2 | sing | 1.09Å | 1.11Å | |
| CGP | PDP | sing | 1.82Å | 1.78Å | |
| CGP | HGP1 | sing | 1.09Å | 1.11Å | |
| CGP | HGP2 | sing | 1.09Å | 1.12Å | |
| PDP | CEP | sing | 1.82Å | 1.75Å | |
| PDP | OEA | doub | 1.48Å | 1.46Å | |
| PDP | OEB | sing | 1.61Å | 1.55Å | |
| CEP | HEP1 | sing | 1.09Å | 1.11Å | |
| CEP | HEP2 | sing | 1.09Å | 1.12Å | |
| CEP | HEP3 | sing | 1.09Å | 1.12Å | |
| OEB | HEB | sing | 0.97Å | 0.95Å | |
| CP | OP | doub | 1.21Å | 1.23Å | |
| CP | OTP | sing | 1.34Å | 1.24Å | |
| OTP | HTP | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAP | NP | HNP1 | 108.8° | 106.7° |
| CAP | NP | HNP2 | 112.5° | 106.7° |
| NP | CAP | CBP | 108.8° | 109.5° |
| NP | CAP | CP | 110.0° | 109.5° |
| NP | CAP | HAP | 110.6° | 109.4° |
| HNP1 | NP | HNP2 | 112.5° | 106.7° |
| CBP | CAP | CP | 112.2° | 109.5° |
| CBP | CAP | HAP | 108.3° | 109.5° |
| CAP | CBP | CGP | 113.7° | 109.5° |
| CAP | CBP | HBP1 | 110.7° | 109.4° |
| CAP | CBP | HBP2 | 110.7° | 109.5° |
| CP | CAP | HAP | 107.0° | 109.5° |
| CAP | CP | OP | 120.6° | 120.0° |
| CAP | CP | OTP | 117.0° | 120.0° |
| CGP | CBP | HBP1 | 110.6° | 109.5° |
| CGP | CBP | HBP2 | 110.7° | 109.5° |
| CBP | CGP | PDP | 132.7° | 109.5° |
| CBP | CGP | HGP1 | 104.2° | 109.5° |
| CBP | CGP | HGP2 | 104.2° | 109.5° |
| HBP1 | CBP | HBP2 | 99.6° | 109.5° |
| PDP | CGP | HGP1 | 104.2° | 109.4° |
| PDP | CGP | HGP2 | 104.2° | 109.5° |
| CGP | PDP | CEP | 119.7° | 109.5° |
| CGP | PDP | OEA | 107.4° | 109.4° |
| CGP | PDP | OEB | 108.6° | 109.5° |
| HGP1 | CGP | HGP2 | 104.7° | 109.5° |
| CEP | PDP | OEA | 109.1° | 109.5° |
| CEP | PDP | OEB | 105.2° | 109.5° |
| PDP | CEP | HEP1 | 119.8° | 109.5° |
| PDP | CEP | HEP2 | 108.5° | 109.5° |
| PDP | CEP | HEP3 | 108.5° | 109.5° |
| OEA | PDP | OEB | 106.1° | 109.4° |
| PDP | OEB | HEB | 108.5° | 106.7° |
| HEP1 | CEP | HEP2 | 108.5° | 109.5° |
| HEP1 | CEP | HEP3 | 108.6° | 109.4° |
| HEP2 | CEP | HEP3 | 101.4° | 109.4° |
| OP | CP | OTP | 121.9° | 119.9° |
| CP | OTP | HTP | 117.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAP | NP | HNP1 | HNP2 | 125.3° | 113.8° |
| NP | CAP | CBP | CP | 121.9° | 120.0° |
| NP | CAP | CBP | HAP | 120.2° | 120.0° |
| NP | CAP | CP | HAP | 120.1° | 119.9° |
| NP | CAP | CBP | CGP | 49.4° | 60.0° |
| NP | CAP | CBP | HBP1 | 75.9° | 180.0° |
| NP | CAP | CBP | HBP2 | 174.7° | 60.0° |
| NP | CAP | CP | OP | 127.5° | 30.1° |
| NP | CAP | CP | OTP | 60.5° | 150.0° |
| HNP1 | NP | CAP | CBP | 179.9° | 60.0° |
| HNP1 | NP | CAP | CP | 56.6° | 60.1° |
| HNP1 | NP | CAP | HAP | 61.3° | 180.0° |
| HNP2 | NP | CAP | CBP | 54.7° | 53.8° |
| HNP2 | NP | CAP | CP | 178.0° | 173.8° |
| HNP2 | NP | CAP | HAP | 64.0° | 66.2° |
| CBP | CAP | CP | HAP | 118.6° | 120.1° |
| CAP | CBP | CGP | HBP1 | 125.3° | 120.0° |
| CAP | CBP | CGP | HBP2 | 125.3° | 120.0° |
| CAP | CBP | HBP1 | HBP2 | 116.5° | 120.0° |
| CAP | CBP | CGP | PDP | 173.2° | 180.0° |
| CAP | CBP | CGP | HGP1 | 47.9° | 60.1° |
| CAP | CBP | CGP | HGP2 | 61.6° | 60.0° |
| CBP | CAP | CP | OP | 6.3° | 90.0° |
| CBP | CAP | CP | OTP | 178.2° | 90.0° |
| CP | CAP | CBP | CGP | 171.3° | 180.0° |
| CP | CAP | CBP | HBP1 | 46.0° | 60.0° |
| CP | CAP | CBP | HBP2 | 63.4° | 60.0° |
| CAP | CP | OP | OTP | 171.6° | 180.0° |
| CAP | CP | OTP | HTP | 179.9° | 179.9° |
| HAP | CAP | CBP | CGP | 70.8° | 59.9° |
| HAP | CAP | CBP | HBP1 | 163.9° | 60.0° |
| HAP | CAP | CBP | HBP2 | 54.5° | 180.0° |
| HAP | CAP | CP | OP | 112.3° | 150.0° |
| HAP | CAP | CP | OTP | 59.6° | 30.0° |
| CGP | CBP | HBP1 | HBP2 | 116.5° | 120.0° |
| CBP | CGP | PDP | HGP1 | 125.3° | 119.9° |
| CBP | CGP | PDP | HGP2 | 125.2° | 120.1° |
| CBP | CGP | HGP1 | HGP2 | 109.1° | 120.0° |
| CBP | CGP | PDP | CEP | 10.2° | 180.0° |
| CBP | CGP | PDP | OEA | 135.1° | 60.0° |
| CBP | CGP | PDP | OEB | 110.6° | 59.9° |
| HBP1 | CBP | CGP | PDP | 61.6° | 60.0° |
| HBP1 | CBP | CGP | HGP1 | 173.1° | 180.0° |
| HBP1 | CBP | CGP | HGP2 | 63.6° | 60.0° |
| HBP2 | CBP | CGP | PDP | 47.9° | 60.0° |
| HBP2 | CBP | CGP | HGP1 | 77.4° | 60.0° |
| HBP2 | CBP | CGP | HGP2 | 173.1° | 180.0° |
| PDP | CGP | HGP1 | HGP2 | 109.1° | 120.0° |
| CGP | PDP | CEP | OEA | 124.2° | 120.0° |
| CGP | PDP | CEP | OEB | 122.4° | 120.1° |
| CGP | PDP | OEA | OEB | 116.0° | 120.0° |
| CGP | PDP | CEP | HEP1 | 179.9° | 180.0° |
| CGP | PDP | CEP | HEP2 | 54.7° | 59.9° |
| CGP | PDP | CEP | HEP3 | 54.7° | 60.0° |
| CGP | PDP | OEB | HEB | 180.0° | 60.1° |
| HGP1 | CGP | PDP | CEP | 135.4° | 60.1° |
| HGP1 | CGP | PDP | OEA | 99.6° | 179.9° |
| HGP1 | CGP | PDP | OEB | 14.7° | 60.0° |
| HGP2 | CGP | PDP | CEP | 115.1° | 60.0° |
| HGP2 | CGP | PDP | OEA | 9.9° | 60.1° |
| HGP2 | CGP | PDP | OEB | 124.2° | 180.0° |
| CEP | PDP | OEA | OEB | 112.9° | 120.0° |
| PDP | CEP | HEP1 | HEP2 | 125.3° | 120.0° |
| PDP | CEP | HEP1 | HEP3 | 125.3° | 120.0° |
| PDP | CEP | HEP2 | HEP3 | 114.2° | 120.0° |
| CEP | PDP | OEB | HEB | 50.7° | 60.0° |
| OEA | PDP | CEP | HEP1 | 55.8° | 60.0° |
| OEA | PDP | CEP | HEP2 | 69.4° | 60.0° |
| OEA | PDP | CEP | HEP3 | 178.9° | 180.0° |
| OEA | PDP | OEB | HEB | 64.9° | 180.0° |
| OEB | PDP | CEP | HEP1 | 57.7° | 59.9° |
| OEB | PDP | CEP | HEP2 | 177.1° | 180.0° |
| OEB | PDP | CEP | HEP3 | 67.7° | 60.0° |
| HEP1 | CEP | HEP2 | HEP3 | 114.2° | 120.0° |
| OP | CP | OTP | HTP | 8.2° | 0.0° |
