PDI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3P | P | sing | 1.61Å | 1.52Å | |
| O3P | HOP3 | sing | 0.97Å | 1.09Å | |
| P | O1P | doub | 1.48Å | 1.48Å | |
| P | O2P | sing | 1.61Å | 1.48Å | |
| P | OA | sing | 1.61Å | 1.60Å | |
| O2P | HOP2 | sing | 0.97Å | 0.62Å | |
| OA | CA | sing | 1.43Å | 1.53Å | |
| CA | CB | sing | 1.53Å | 1.53Å | |
| CA | HA1 | sing | 1.09Å | 1.09Å | |
| CA | HA2 | sing | 1.09Å | 1.09Å | |
| CB | CG | sing | 1.53Å | 1.54Å | |
| CB | HB1 | sing | 1.09Å | 1.09Å | |
| CB | HB2 | sing | 1.09Å | 1.09Å | |
| CG | OG | sing | 1.43Å | 1.43Å | |
| CG | HG1 | sing | 1.09Å | 1.09Å | |
| CG | HG2 | sing | 1.09Å | 1.09Å | |
| OG | HGT | sing | 0.97Å | 0.96Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| P | O3P | HOP3 | 107.4° | 106.8° |
| O3P | P | O1P | 71.0° | 109.4° |
| O3P | P | O2P | 56.7° | 109.5° |
| O3P | P | OA | 100.9° | 109.5° |
| O1P | P | O2P | 120.3° | 109.5° |
| O1P | P | OA | 108.4° | 109.4° |
| O2P | P | OA | 108.0° | 109.5° |
| P | O2P | HOP2 | 123.3° | 106.8° |
| P | OA | CA | 119.6° | 106.8° |
| OA | CA | CB | 109.1° | 109.5° |
| OA | CA | HA1 | 109.5° | 109.5° |
| OA | CA | HA2 | 109.5° | 109.4° |
| CB | CA | HA1 | 109.9° | 109.5° |
| CB | CA | HA2 | 109.2° | 109.4° |
| CA | CB | CG | 108.5° | 109.5° |
| CA | CB | HB1 | 109.4° | 109.5° |
| CA | CB | HB2 | 109.5° | 109.4° |
| HA1 | CA | HA2 | 109.6° | 109.4° |
| CG | CB | HB1 | 110.1° | 109.5° |
| CG | CB | HB2 | 109.6° | 109.4° |
| CB | CG | OG | 109.3° | 109.5° |
| CB | CG | HG1 | 109.2° | 109.5° |
| CB | CG | HG2 | 109.7° | 109.4° |
| HB1 | CB | HB2 | 109.8° | 109.4° |
| OG | CG | HG1 | 109.4° | 109.5° |
| OG | CG | HG2 | 109.7° | 109.4° |
| CG | OG | HGT | 109.4° | 106.8° |
| HG1 | CG | HG2 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3P | P | O1P | O2P | 29.3° | 120.1° |
| O3P | P | O1P | OA | 95.5° | 119.9° |
| O3P | P | O2P | OA | 91.4° | 120.0° |
| O3P | P | O2P | HOP2 | 124.4° | 60.0° |
| O3P | P | OA | CA | 101.2° | 180.0° |
| HOP3 | O3P | P | O1P | 17.4° | 60.1° |
| HOP3 | O3P | P | O2P | 167.0° | 60.0° |
| HOP3 | O3P | P | OA | 88.4° | 180.0° |
| O1P | P | O2P | OA | 125.0° | 119.9° |
| O1P | P | O2P | HOP2 | 90.8° | 180.0° |
| O1P | P | OA | CA | 174.6° | 60.1° |
| O2P | P | OA | CA | 42.8° | 59.9° |
| OA | P | O2P | HOP2 | 144.2° | 60.0° |
| P | OA | CA | CB | 129.0° | 180.0° |
| P | OA | CA | HA1 | 110.6° | 59.9° |
| P | OA | CA | HA2 | 9.6° | 60.0° |
| OA | CA | CB | HA1 | 120.1° | 120.1° |
| OA | CA | CB | HA2 | 119.6° | 120.0° |
| OA | CA | HA1 | HA2 | 120.1° | 120.0° |
| OA | CA | CB | CG | 94.8° | 180.0° |
| OA | CA | CB | HB1 | 25.2° | 59.9° |
| OA | CA | CB | HB2 | 145.7° | 60.0° |
| CB | CA | HA1 | HA2 | 120.0° | 119.9° |
| CA | CB | CG | HB1 | 119.6° | 120.2° |
| CA | CB | CG | HB2 | 119.5° | 119.9° |
| CA | CB | HB1 | HB2 | 120.2° | 119.9° |
| CA | CB | CG | OG | 156.4° | 180.0° |
| CA | CB | CG | HG1 | 36.7° | 59.8° |
| CA | CB | CG | HG2 | 83.2° | 60.1° |
| HA1 | CA | CB | CG | 145.1° | 59.9° |
| HA1 | CA | CB | HB1 | 94.9° | 180.0° |
| HA1 | CA | CB | HB2 | 25.5° | 60.1° |
| HA2 | CA | CB | CG | 24.8° | 60.1° |
| HA2 | CA | CB | HB1 | 144.8° | 60.1° |
| HA2 | CA | CB | HB2 | 94.8° | NaN° |
| CG | CB | HB1 | HB2 | 120.8° | 119.9° |
| CB | CG | OG | HG1 | 119.6° | 120.1° |
| CB | CG | OG | HG2 | 120.3° | 119.9° |
| CB | CG | HG1 | HG2 | 120.1° | 119.9° |
| CB | CG | OG | HGT | 19.5° | 180.0° |
| HB1 | CB | CG | OG | 84.0° | 59.9° |
| HB1 | CB | CG | HG1 | 156.4° | 180.0° |
| HB1 | CB | CG | HG2 | 36.4° | 60.1° |
| HB2 | CB | CG | OG | 36.9° | 60.0° |
| HB2 | CB | CG | HG1 | 82.7° | 60.1° |
| HB2 | CB | CG | HG2 | 157.3° | 180.0° |
| OG | CG | HG1 | HG2 | 120.3° | 119.9° |
| HG1 | CG | OG | HGT | 139.1° | 59.9° |
| HG2 | CG | OG | HGT | 100.8° | 60.0° |
