PEA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1' | C6' | doub | 1.38Å | 1.38Å | Aromatic |
| C1' | C2' | sing | 1.38Å | 1.39Å | Aromatic |
| C1' | C2 | sing | 1.51Å | 1.51Å | |
| C6' | C5' | sing | 1.38Å | 1.39Å | Aromatic |
| C6' | H6' | sing | 1.08Å | 1.10Å | |
| C5' | C4' | doub | 1.38Å | 1.39Å | Aromatic |
| C5' | H5' | sing | 1.08Å | 1.10Å | |
| C4' | C3' | sing | 1.38Å | 1.39Å | Aromatic |
| C4' | H4' | sing | 1.08Å | 1.10Å | |
| C3' | C2' | doub | 1.38Å | 1.39Å | Aromatic |
| C3' | H3' | sing | 1.08Å | 1.10Å | |
| C2' | H2' | sing | 1.08Å | 1.10Å | |
| C2 | C1 | sing | 1.53Å | 1.51Å | |
| C2 | H21 | sing | 1.09Å | 1.11Å | |
| C2 | H22 | sing | 1.09Å | 1.11Å | |
| C1 | N | sing | 1.47Å | 1.45Å | |
| C1 | H11 | sing | 1.09Å | 1.12Å | |
| C1 | H12 | sing | 1.09Å | 1.12Å | |
| N | HN1 | sing | 1.01Å | 1.04Å | |
| N | HN2 | sing | 1.01Å | 1.03Å | |
| N | HN3 | sing | 1.01Å | 1.04Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6' | C1' | C2' | 120.2° | 120.0° |
| C6' | C1' | C2 | 119.4° | 120.0° |
| C1' | C6' | C5' | 120.0° | 120.0° |
| C1' | C6' | H6' | 119.8° | 120.0° |
| C2' | C1' | C2 | 120.4° | 120.1° |
| C1' | C2' | C3' | 119.9° | 120.1° |
| C1' | C2' | H2' | 120.2° | 120.0° |
| C1' | C2 | C1 | 113.9° | 109.5° |
| C1' | C2 | H21 | 110.6° | 109.5° |
| C1' | C2 | H22 | 110.6° | 109.5° |
| C5' | C6' | H6' | 120.2° | 120.0° |
| C6' | C5' | C4' | 120.0° | 120.0° |
| C6' | C5' | H5' | 120.0° | 120.0° |
| C4' | C5' | H5' | 120.0° | 120.0° |
| C5' | C4' | C3' | 120.0° | 120.0° |
| C5' | C4' | H4' | 119.9° | 120.0° |
| C3' | C4' | H4' | 120.1° | 120.0° |
| C4' | C3' | C2' | 119.9° | 120.0° |
| C4' | C3' | H3' | 120.3° | 120.0° |
| C2' | C3' | H3' | 119.8° | 120.0° |
| C3' | C2' | H2' | 119.9° | 119.9° |
| C1 | C2 | H21 | 110.6° | 109.5° |
| C1 | C2 | H22 | 110.6° | 109.4° |
| C2 | C1 | N | 116.2° | 109.5° |
| C2 | C1 | H11 | 109.8° | 109.5° |
| C2 | C1 | H12 | 109.8° | 109.5° |
| H21 | C2 | H22 | 99.8° | 109.5° |
| N | C1 | H11 | 109.7° | 109.4° |
| N | C1 | H12 | 109.7° | 109.5° |
| C1 | N | HN1 | 104.8° | 109.5° |
| C1 | N | HN2 | 114.6° | 109.4° |
| C1 | N | HN3 | 112.4° | 109.5° |
| H11 | C1 | H12 | 100.4° | 109.5° |
| HN1 | N | HN2 | 106.1° | 109.5° |
| HN1 | N | HN3 | 105.9° | 109.5° |
| HN2 | N | HN3 | 112.2° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6' | C1' | C2' | C2 | 178.8° | 179.7° |
| C1' | C6' | C5' | H6' | 180.0° | 180.0° |
| C1' | C6' | C5' | C4' | 0.1° | 0.0° |
| C1' | C6' | C5' | H5' | 179.9° | 180.0° |
| C6' | C1' | C2' | C3' | 0.5° | 0.5° |
| C6' | C1' | C2' | H2' | 179.5° | 180.0° |
| C6' | C1' | C2 | C1 | 121.8° | 90.0° |
| C6' | C1' | C2 | H21 | 3.4° | 30.0° |
| C6' | C1' | C2 | H22 | 112.9° | 150.0° |
| C2' | C1' | C6' | C5' | 0.4° | 0.2° |
| C2' | C1' | C6' | H6' | 179.6° | 179.7° |
| C1' | C2' | C3' | C4' | 0.3° | 0.5° |
| C1' | C2' | C3' | H2' | 180.0° | 179.5° |
| C1' | C2' | C3' | H3' | 179.7° | 179.7° |
| C2' | C1' | C2 | C1 | 59.4° | 90.3° |
| C2' | C1' | C2 | H21 | 175.4° | 149.7° |
| C2' | C1' | C2 | H22 | 65.9° | 29.7° |
| C2 | C1' | C6' | C5' | 178.4° | 180.0° |
| C2 | C1' | C6' | H6' | 1.6° | 0.0° |
| C2 | C1' | C2' | C3' | 178.3° | 179.8° |
| C2 | C1' | C2' | H2' | 1.7° | 0.3° |
| C1' | C2 | C1 | H21 | 125.2° | 120.0° |
| C1' | C2 | C1 | H22 | 125.2° | 120.0° |
| C1' | C2 | H21 | H22 | 116.5° | 120.0° |
| C1' | C2 | C1 | N | 107.1° | 180.0° |
| C1' | C2 | C1 | H11 | 18.2° | 60.0° |
| C1' | C2 | C1 | H12 | 127.6° | 60.1° |
| C6' | C5' | C4' | H5' | 179.9° | 180.0° |
| C6' | C5' | C4' | C3' | 0.1° | 0.0° |
| C6' | C5' | C4' | H4' | 179.9° | 179.9° |
| H6' | C6' | C5' | C4' | 179.8° | 180.0° |
| H6' | C6' | C5' | H5' | 0.1° | 0.0° |
| C5' | C4' | C3' | H4' | 180.0° | 180.0° |
| C5' | C4' | C3' | C2' | 0.0° | 0.2° |
| C5' | C4' | C3' | H3' | 180.0° | 180.0° |
| H5' | C5' | C4' | C3' | 179.9° | 180.0° |
| H5' | C5' | C4' | H4' | 0.1° | 0.1° |
| C4' | C3' | C2' | H3' | 180.0° | 179.8° |
| C4' | C3' | C2' | H2' | 179.7° | 180.0° |
| H4' | C4' | C3' | C2' | 180.0° | 179.8° |
| H4' | C4' | C3' | H3' | 0.0° | 0.0° |
| H3' | C3' | C2' | H2' | 0.3° | 0.3° |
| C1 | C2 | H21 | H22 | 116.5° | 120.0° |
| C2 | C1 | N | H11 | 125.3° | 120.0° |
| C2 | C1 | N | H12 | 125.3° | 120.0° |
| C2 | C1 | H11 | H12 | 115.6° | 120.0° |
| C2 | C1 | N | HN1 | 44.6° | 180.0° |
| C2 | C1 | N | HN2 | 160.5° | 60.0° |
| C2 | C1 | N | HN3 | 69.9° | 60.0° |
| H21 | C2 | C1 | N | 127.7° | 60.0° |
| H21 | C2 | C1 | H11 | 107.0° | 180.0° |
| H21 | C2 | C1 | H12 | 2.4° | 60.0° |
| H22 | C2 | C1 | N | 18.2° | 60.0° |
| H22 | C2 | C1 | H11 | 143.4° | 60.0° |
| H22 | C2 | C1 | H12 | 107.1° | 180.0° |
| N | C1 | H11 | H12 | 115.5° | 120.0° |
| C1 | N | HN1 | HN2 | 121.6° | 120.0° |
| C1 | N | HN1 | HN3 | 119.0° | 120.0° |
| C1 | N | HN2 | HN3 | 129.7° | 120.0° |
| H11 | C1 | N | HN1 | 169.9° | 60.0° |
| H11 | C1 | N | HN2 | 74.2° | 180.0° |
| H11 | C1 | N | HN3 | 55.4° | 60.0° |
| H12 | C1 | N | HN1 | 80.7° | 60.0° |
| H12 | C1 | N | HN2 | 35.2° | 60.0° |
| H12 | C1 | N | HN3 | 164.7° | 180.0° |
| HN1 | N | HN2 | HN3 | 115.2° | 120.1° |
