PYR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | doub | 1.21Å | 1.25Å | |
| C | OXT | sing | 1.35Å | 1.25Å | |
| C | CA | sing | 1.49Å | 1.43Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å | |
| CA | O3 | doub | 1.21Å | 1.25Å | |
| CA | CB | sing | 1.51Å | 1.45Å | |
| CB | HB1 | sing | 1.09Å | 1.10Å | |
| CB | HB2 | sing | 1.09Å | 1.10Å | |
| CB | HB3 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C | OXT | 121.1° | 120.0° |
| O | C | CA | 120.0° | 120.0° |
| OXT | C | CA | 118.9° | 120.0° |
| C | OXT | HXT | 109.5° | 117.0° |
| C | CA | O3 | 121.0° | 120.0° |
| C | CA | CB | 117.2° | 120.0° |
| O3 | CA | CB | 121.7° | 120.0° |
| CA | CB | HB1 | 109.5° | 109.4° |
| CA | CB | HB2 | 109.5° | 109.4° |
| CA | CB | HB3 | 109.5° | 109.5° |
| HB1 | CB | HB2 | 109.5° | 109.5° |
| HB1 | CB | HB3 | 109.4° | 109.5° |
| HB2 | CB | HB3 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C | OXT | CA | 179.8° | 179.7° |
| O | C | OXT | HXT | 0.0° | 0.0° |
| O | C | CA | O3 | 71.6° | 180.0° |
| O | C | CA | CB | 110.8° | 0.1° |
| OXT | C | CA | O3 | 108.6° | 0.3° |
| OXT | C | CA | CB | 69.0° | 179.7° |
| CA | C | OXT | HXT | 179.8° | 179.7° |
| C | CA | O3 | CB | 177.5° | 179.9° |
| C | CA | CB | HB1 | 177.6° | 0.0° |
| C | CA | CB | HB2 | 62.4° | 120.0° |
| C | CA | CB | HB3 | 57.6° | 120.1° |
| O3 | CA | CB | HB1 | 0.0° | 180.0° |
| O3 | CA | CB | HB2 | 120.0° | 59.9° |
| O3 | CA | CB | HB3 | 120.0° | 60.0° |
| CA | CB | HB1 | HB2 | 120.0° | 120.0° |
| CA | CB | HB1 | HB3 | 120.0° | 120.0° |
| CA | CB | HB2 | HB3 | 120.0° | 120.0° |
| HB1 | CB | HB2 | HB3 | 120.0° | 120.1° |
