PMC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C3 | doub | 1.39Å | 1.45Å | Aromatic |
| C2 | N1 | sing | 1.33Å | 1.36Å | Aromatic |
| C2 | C | sing | 1.48Å | 1.53Å | |
| C3 | CA | sing | 1.51Å | 1.55Å | |
| C3 | C4 | sing | 1.39Å | 1.43Å | Aromatic |
| CA | P1 | sing | 1.82Å | 1.84Å | |
| CA | HCA1 | sing | 1.09Å | 1.12Å | |
| CA | HCA2 | sing | 1.09Å | 1.11Å | |
| P1 | O3 | sing | 1.61Å | 1.49Å | |
| P1 | O2 | sing | 1.61Å | 1.50Å | |
| P1 | O1 | doub | 1.48Å | 1.49Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C4 | C5 | doub | 1.39Å | 1.42Å | Aromatic |
| C4 | HC4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
| C5 | HC5 | sing | 1.08Å | 1.10Å | |
| C6 | N1 | doub | 1.31Å | 1.37Å | Aromatic |
| C6 | HC6 | sing | 1.08Å | 1.10Å | |
| C | OC1 | doub | 1.21Å | 1.34Å | |
| C | OC2 | sing | 1.35Å | 1.23Å | |
| OC2 | HC2O | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C2 | N1 | 119.3° | 120.6° |
| C3 | C2 | C | 125.7° | 119.7° |
| C2 | C3 | CA | 121.6° | 120.5° |
| C2 | C3 | C4 | 117.8° | 119.1° |
| N1 | C2 | C | 115.0° | 119.7° |
| C2 | N1 | C6 | 123.0° | 121.6° |
| C2 | C | OC1 | 118.4° | 120.0° |
| C2 | C | OC2 | 123.7° | 120.0° |
| CA | C3 | C4 | 120.6° | 120.5° |
| C3 | CA | P1 | 118.9° | 109.5° |
| C3 | CA | HCA1 | 108.8° | 109.5° |
| C3 | CA | HCA2 | 108.8° | 109.5° |
| C3 | C4 | C5 | 121.0° | 118.5° |
| C3 | C4 | HC4 | 119.8° | 120.7° |
| P1 | CA | HCA1 | 108.8° | 109.4° |
| P1 | CA | HCA2 | 108.9° | 109.5° |
| CA | P1 | O3 | 110.9° | 109.5° |
| CA | P1 | O2 | 109.5° | 109.5° |
| CA | P1 | O1 | 109.4° | 109.5° |
| HCA1 | CA | HCA2 | 101.2° | 109.5° |
| O3 | P1 | O2 | 109.4° | 109.4° |
| O3 | P1 | O1 | 109.1° | 109.5° |
| P1 | O3 | HO3 | 110.9° | 106.9° |
| O2 | P1 | O1 | 108.5° | 109.4° |
| P1 | O2 | HO2 | 109.4° | 106.8° |
| C5 | C4 | HC4 | 119.2° | 120.8° |
| C4 | C5 | C6 | 118.2° | 119.4° |
| C4 | C5 | HC5 | 121.3° | 120.3° |
| C6 | C5 | HC5 | 120.5° | 120.4° |
| C5 | C6 | N1 | 120.8° | 120.9° |
| C5 | C6 | HC6 | 121.0° | 119.5° |
| N1 | C6 | HC6 | 118.2° | 119.6° |
| OC1 | C | OC2 | 117.9° | 120.0° |
| C | OC2 | HC2O | 123.7° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C2 | N1 | C | 179.8° | 179.7° |
| C2 | C3 | CA | C4 | 179.9° | 179.4° |
| C2 | C3 | CA | P1 | 79.1° | 85.5° |
| C2 | C3 | CA | HCA1 | 46.2° | 34.5° |
| C2 | C3 | CA | HCA2 | 155.6° | 154.5° |
| C2 | C3 | C4 | C5 | 0.1° | 0.6° |
| C2 | C3 | C4 | HC4 | 180.0° | 179.7° |
| C3 | C2 | N1 | C6 | 0.0° | 0.2° |
| C3 | C2 | C | OC1 | 118.2° | 5.4° |
| C3 | C2 | C | OC2 | 63.3° | 174.5° |
| N1 | C2 | C3 | CA | 180.0° | 180.0° |
| N1 | C2 | C3 | C4 | 0.1° | 0.6° |
| C2 | N1 | C6 | C5 | 0.1° | 0.0° |
| C2 | N1 | C6 | HC6 | 179.9° | 180.0° |
| N1 | C2 | C | OC1 | 62.0° | 174.3° |
| N1 | C2 | C | OC2 | 116.6° | 5.7° |
| C | C2 | C3 | CA | 0.2° | 0.3° |
| C | C2 | C3 | C4 | 179.9° | 179.7° |
| C | C2 | N1 | C6 | 179.9° | 180.0° |
| C2 | C | OC1 | OC2 | 178.6° | 180.0° |
| C2 | C | OC2 | HC2O | 180.0° | 180.0° |
| C3 | CA | P1 | HCA1 | 125.2° | 120.0° |
| C3 | CA | P1 | HCA2 | 125.2° | 120.0° |
| C3 | CA | HCA1 | HCA2 | 114.5° | 120.0° |
| C3 | CA | P1 | O3 | 1.8° | 180.0° |
| C3 | CA | P1 | O2 | 122.6° | 60.0° |
| C3 | CA | P1 | O1 | 118.5° | 60.0° |
| CA | C3 | C4 | C5 | 179.9° | 180.0° |
| CA | C3 | C4 | HC4 | 0.1° | 0.3° |
| C4 | C3 | CA | P1 | 100.8° | 95.1° |
| C4 | C3 | CA | HCA1 | 134.0° | 144.9° |
| C4 | C3 | CA | HCA2 | 24.5° | 24.9° |
| C3 | C4 | C5 | HC4 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 0.1° | 0.3° |
| C3 | C4 | C5 | HC5 | 180.0° | 179.8° |
| P1 | CA | HCA1 | HCA2 | 114.6° | 120.0° |
| CA | P1 | O3 | O2 | 120.8° | 120.0° |
| CA | P1 | O3 | O1 | 120.6° | 120.1° |
| CA | P1 | O2 | O1 | 119.4° | 120.0° |
| CA | P1 | O3 | HO3 | 180.0° | 180.0° |
| CA | P1 | O2 | HO2 | 180.0° | 60.0° |
| HCA1 | CA | P1 | O3 | 123.4° | 60.0° |
| HCA1 | CA | P1 | O2 | 2.6° | 180.0° |
| HCA1 | CA | P1 | O1 | 116.2° | 60.0° |
| HCA2 | CA | P1 | O3 | 127.1° | 59.9° |
| HCA2 | CA | P1 | O2 | 112.1° | 60.0° |
| HCA2 | CA | P1 | O1 | 6.7° | 180.0° |
| O3 | P1 | O2 | O1 | 118.9° | 120.0° |
| O3 | P1 | O2 | HO2 | 58.3° | 60.0° |
| O2 | P1 | O3 | HO3 | 59.2° | 60.0° |
| O1 | P1 | O3 | HO3 | 59.4° | 59.9° |
| O1 | P1 | O2 | HO2 | 60.6° | 180.0° |
| C4 | C5 | C6 | HC5 | 180.0° | 179.9° |
| C4 | C5 | C6 | N1 | 0.2° | 0.0° |
| C4 | C5 | C6 | HC6 | 179.8° | 179.9° |
| HC4 | C4 | C5 | C6 | 179.9° | 180.0° |
| HC4 | C4 | C5 | HC5 | 0.1° | 0.1° |
| C5 | C6 | N1 | HC6 | 180.0° | 180.0° |
| HC5 | C5 | C6 | N1 | 179.9° | 179.9° |
| HC5 | C5 | C6 | HC6 | 0.1° | 0.1° |
| OC1 | C | OC2 | HC2O | 1.4° | 0.0° |
