A1EHR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C5 | doub | 1.22Å | 1.23Å | |
| C3 | C4 | sing | 1.42Å | 1.40Å | Aromatic |
| C3 | C2 | doub | 1.35Å | 1.34Å | Aromatic |
| C5 | C4 | sing | 1.48Å | 1.47Å | |
| C5 | N2 | sing | 1.35Å | 1.33Å | |
| C1 | C2 | sing | 1.51Å | 1.48Å | |
| C4 | N1 | doub | 1.31Å | 1.31Å | Aromatic |
| C2 | O1 | sing | 1.34Å | 1.35Å | Aromatic |
| N3 | N2 | sing | 1.37Å | 1.41Å | |
| N1 | O1 | sing | 1.21Å | 1.40Å | Aromatic |
| N3 | H1 | sing | 1.01Å | 1.00Å | |
| N3 | H2 | sing | 1.01Å | 1.00Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| N2 | H7 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C5 | C4 | 121.2° | 120.0° |
| O2 | C5 | N2 | 122.7° | 119.9° |
| C4 | C3 | C2 | 105.8° | 103.9° |
| C3 | C4 | C5 | 127.3° | 126.9° |
| C3 | C4 | N1 | 110.9° | 106.1° |
| C4 | C3 | H6 | 127.1° | 128.1° |
| C3 | C2 | C1 | 134.9° | 126.7° |
| C3 | C2 | O1 | 108.9° | 106.7° |
| C2 | C3 | H6 | 127.1° | 128.1° |
| C4 | C5 | N2 | 116.1° | 120.0° |
| C5 | C4 | N1 | 121.8° | 126.9° |
| C5 | N2 | N3 | 122.4° | 120.0° |
| C5 | N2 | H7 | 118.8° | 120.0° |
| C1 | C2 | O1 | 116.2° | 126.6° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C2 | C1 | H4 | 109.4° | 109.4° |
| C2 | C1 | H5 | 109.5° | 109.5° |
| C4 | N1 | O1 | 105.8° | 111.4° |
| C2 | O1 | N1 | 108.6° | 111.8° |
| N2 | N3 | H1 | 109.5° | 111.0° |
| N2 | N3 | H2 | 109.5° | 111.0° |
| N3 | N2 | H7 | 118.8° | 120.0° |
| H1 | N3 | H2 | 109.5° | 111.0° |
| H3 | C1 | H4 | 109.5° | 109.5° |
| H3 | C1 | H5 | 109.5° | 109.5° |
| H4 | C1 | H5 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C5 | C4 | C3 | 3.7° | 0.0° |
| O2 | C5 | C4 | N2 | 180.0° | 180.0° |
| O2 | C5 | C4 | N1 | 176.1° | 180.0° |
| O2 | C5 | N2 | N3 | 1.6° | 0.0° |
| O2 | C5 | N2 | H7 | 178.5° | 180.0° |
| C4 | C3 | C2 | H6 | 180.0° | 180.0° |
| C3 | C4 | C5 | N1 | 179.8° | 179.9° |
| C3 | C4 | C5 | N2 | 176.4° | 180.0° |
| C4 | C3 | C2 | C1 | 180.0° | 180.0° |
| C4 | C3 | C2 | O1 | 0.0° | 0.0° |
| C3 | C4 | N1 | O1 | 0.1° | 0.1° |
| C2 | C3 | C4 | C5 | 179.9° | 180.0° |
| C3 | C2 | C1 | O1 | 180.0° | 180.0° |
| C2 | C3 | C4 | N1 | 0.1° | 0.1° |
| C3 | C2 | O1 | N1 | 0.0° | 0.0° |
| C3 | C2 | C1 | H3 | 180.0° | 180.0° |
| C3 | C2 | C1 | H4 | 60.0° | 60.0° |
| C3 | C2 | C1 | H5 | 60.0° | 60.0° |
| C4 | C5 | N2 | N3 | 178.5° | 180.0° |
| C5 | C4 | N1 | O1 | 180.0° | 180.0° |
| C5 | C4 | C3 | H6 | 0.1° | 0.0° |
| C4 | C5 | N2 | H7 | 1.5° | 0.0° |
| N2 | C5 | C4 | N1 | 3.8° | 0.0° |
| C5 | N2 | N3 | H7 | 180.0° | 180.0° |
| C5 | N2 | N3 | H1 | 180.0° | 180.0° |
| C5 | N2 | N3 | H2 | 60.0° | 56.0° |
| C1 | C2 | O1 | N1 | 180.0° | 179.9° |
| C2 | C1 | H3 | H4 | 120.0° | 120.0° |
| C2 | C1 | H3 | H5 | 120.0° | 120.0° |
| C2 | C1 | H4 | H5 | 120.0° | 120.0° |
| C1 | C2 | C3 | H6 | 0.0° | 0.0° |
| C4 | N1 | O1 | C2 | 0.1° | 0.1° |
| N1 | C4 | C3 | H6 | 179.9° | 179.9° |
| O1 | C2 | C1 | H3 | 0.0° | 0.0° |
| O1 | C2 | C1 | H4 | 120.0° | 120.0° |
| O1 | C2 | C1 | H5 | 120.0° | 120.0° |
| O1 | C2 | C3 | H6 | 180.0° | 180.0° |
| N2 | N3 | H1 | H2 | 120.0° | 124.0° |
| H1 | N3 | N2 | H7 | 0.0° | 0.0° |
| H2 | N3 | N2 | H7 | 120.0° | 123.9° |
| H3 | C1 | H4 | H5 | 120.0° | 120.0° |
