PE0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C4 | sing | 1.47Å | 1.52Å | Aromatic |
| C1 | C2 | doub | 1.41Å | 1.43Å | Aromatic |
| C1 | N4 | sing | 1.33Å | 1.30Å | Aromatic |
| C4 | O4 | doub | 1.22Å | 1.39Å | |
| C4 | N2 | sing | 1.35Å | 1.40Å | Aromatic |
| N2 | C3 | sing | 1.36Å | 1.56Å | Aromatic |
| N2 | HN2 | sing | 0.97Å | 1.02Å | |
| C3 | N6 | sing | 1.37Å | 1.35Å | |
| C3 | N1 | doub | 1.31Å | 1.44Å | Aromatic |
| N6 | HN61 | sing | 0.97Å | 1.02Å | |
| N6 | HN62 | sing | 0.97Å | 1.02Å | |
| N1 | C2 | sing | 1.35Å | 1.49Å | Aromatic |
| C2 | N3 | sing | 1.33Å | 1.35Å | Aromatic |
| N3 | C6 | doub | 1.32Å | 1.35Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C5 | N4 | doub | 1.32Å | 1.31Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C1 | C2 | 124.1° | 118.0° |
| C4 | C1 | N4 | 113.2° | 121.8° |
| C1 | C4 | O4 | 124.8° | 121.3° |
| C1 | C4 | N2 | 108.8° | 117.5° |
| C2 | C1 | N4 | 122.4° | 120.2° |
| C1 | C2 | N1 | 124.2° | 119.2° |
| C1 | C2 | N3 | 117.1° | 119.3° |
| C1 | N4 | C5 | 119.9° | 119.6° |
| O4 | C4 | N2 | 126.4° | 121.2° |
| C4 | N2 | C3 | 123.8° | 120.4° |
| C4 | N2 | HN2 | 112.4° | 119.8° |
| C3 | N2 | HN2 | 123.8° | 119.8° |
| N2 | C3 | N6 | 125.9° | 118.5° |
| N2 | C3 | N1 | 119.7° | 123.1° |
| N6 | C3 | N1 | 113.8° | 118.4° |
| C3 | N6 | HN61 | 125.8° | 120.0° |
| C3 | N6 | HN62 | 106.4° | 120.0° |
| C3 | N1 | C2 | 112.5° | 121.7° |
| HN61 | N6 | HN62 | 106.5° | 120.0° |
| N1 | C2 | N3 | 118.7° | 121.5° |
| C2 | N3 | C6 | 120.4° | 119.7° |
| N3 | C6 | C5 | 119.2° | 120.7° |
| N3 | C6 | H6 | 118.7° | 119.7° |
| C5 | C6 | H6 | 122.1° | 119.6° |
| C6 | C5 | N4 | 121.0° | 120.5° |
| C6 | C5 | H5 | 122.9° | 119.8° |
| N4 | C5 | H5 | 116.1° | 119.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C1 | C2 | N4 | 173.2° | 180.0° |
| C1 | C4 | O4 | N2 | 179.8° | 179.9° |
| C1 | C4 | N2 | C3 | 30.6° | 0.4° |
| C1 | C4 | N2 | HN2 | 149.4° | 180.0° |
| C4 | C1 | C2 | N1 | 4.0° | 0.0° |
| C4 | C1 | C2 | N3 | 172.6° | 180.0° |
| C4 | C1 | N4 | C5 | 171.4° | 180.0° |
| C2 | C1 | C4 | O4 | 164.7° | 179.9° |
| C2 | C1 | C4 | N2 | 15.5° | 0.2° |
| C1 | C2 | N1 | C3 | 8.8° | 0.0° |
| C1 | C2 | N1 | N3 | 176.5° | 180.0° |
| C1 | C2 | N3 | C6 | 1.5° | 0.0° |
| C2 | C1 | N4 | C5 | 2.4° | 0.0° |
| N4 | C1 | C4 | O4 | 21.6° | 0.1° |
| N4 | C1 | C4 | N2 | 158.2° | 179.8° |
| N4 | C1 | C2 | N1 | 177.2° | 180.0° |
| N4 | C1 | C2 | N3 | 0.6° | 0.0° |
| C1 | N4 | C5 | C6 | 2.2° | 0.0° |
| C1 | N4 | C5 | H5 | 177.8° | 180.0° |
| O4 | C4 | N2 | C3 | 149.6° | 179.8° |
| O4 | C4 | N2 | HN2 | 30.4° | 0.1° |
| C4 | N2 | C3 | HN2 | 180.0° | 179.6° |
| C4 | N2 | C3 | N6 | 142.1° | 179.7° |
| C4 | N2 | C3 | N1 | 28.0° | 0.4° |
| N2 | C3 | N6 | N1 | 170.7° | 179.9° |
| N2 | C3 | N6 | HN61 | 180.0° | 179.8° |
| N2 | C3 | N6 | HN62 | 54.7° | 0.4° |
| N2 | C3 | N1 | C2 | 5.3° | 0.2° |
| HN2 | N2 | C3 | N6 | 37.9° | 0.1° |
| HN2 | N2 | C3 | N1 | 151.9° | 180.0° |
| C3 | N6 | HN61 | HN62 | 125.2° | 179.8° |
| N6 | C3 | N1 | C2 | 166.0° | 180.0° |
| N1 | C3 | N6 | HN61 | 9.3° | 0.0° |
| N1 | C3 | N6 | HN62 | 116.0° | 179.7° |
| C3 | N1 | C2 | N3 | 167.7° | 180.0° |
| N1 | C2 | N3 | C6 | 175.3° | 180.0° |
| C2 | N3 | C6 | C5 | 1.7° | 0.0° |
| C2 | N3 | C6 | H6 | 178.3° | 180.0° |
| N3 | C6 | C5 | H6 | 180.0° | 180.0° |
| N3 | C6 | C5 | N4 | 0.2° | 0.0° |
| N3 | C6 | C5 | H5 | 179.9° | 180.0° |
| C6 | C5 | N4 | H5 | 180.0° | 180.0° |
| H6 | C6 | C5 | N4 | 179.8° | 180.0° |
| H6 | C6 | C5 | H5 | 0.1° | 0.0° |
