A1EHY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.40Å | 1.37Å | |
| N3 | C9 | sing | 1.34Å | 1.39Å | Aromatic |
| N3 | C7 | doub | 1.30Å | 1.32Å | Aromatic |
| C9 | C10 | doub | 1.35Å | 1.35Å | Aromatic |
| C7 | C8 | sing | 1.51Å | 1.48Å | |
| C7 | N2 | sing | 1.36Å | 1.38Å | Aromatic |
| C1 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.41Å | Aromatic |
| C10 | N2 | sing | 1.37Å | 1.37Å | Aromatic |
| N2 | C2 | sing | 1.40Å | 1.44Å | |
| C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C3 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | C6 | 120.8° | 120.1° |
| N1 | C1 | C2 | 121.3° | 120.1° |
| C1 | N1 | H1 | 109.5° | 120.0° |
| C1 | N1 | H2 | 109.5° | 120.0° |
| C9 | N3 | C7 | 106.3° | 109.3° |
| N3 | C9 | C10 | 109.9° | 108.2° |
| N3 | C9 | H11 | 125.1° | 125.9° |
| N3 | C7 | C8 | 125.4° | 125.7° |
| N3 | C7 | N2 | 110.0° | 108.6° |
| C9 | C10 | N2 | 106.5° | 106.8° |
| C9 | C10 | H9 | 126.8° | 126.5° |
| C10 | C9 | H11 | 125.1° | 125.9° |
| C8 | C7 | N2 | 124.6° | 125.7° |
| C7 | C8 | H6 | 109.5° | 109.5° |
| C7 | C8 | H7 | 109.4° | 109.5° |
| C7 | C8 | H8 | 109.5° | 109.5° |
| C7 | N2 | C10 | 107.3° | 107.1° |
| C7 | N2 | C2 | 126.7° | 126.5° |
| C6 | C1 | C2 | 117.8° | 119.8° |
| C1 | C6 | C5 | 121.6° | 120.0° |
| C1 | C6 | H5 | 119.2° | 120.0° |
| C1 | C2 | N2 | 120.6° | 120.1° |
| C1 | C2 | C3 | 120.2° | 119.8° |
| C10 | N2 | C2 | 126.0° | 126.5° |
| N2 | C10 | H9 | 126.7° | 126.6° |
| N2 | C2 | C3 | 119.2° | 120.1° |
| C6 | C5 | C4 | 120.0° | 120.1° |
| C6 | C5 | H4 | 120.0° | 119.9° |
| C5 | C6 | H5 | 119.2° | 120.0° |
| C2 | C3 | C4 | 120.6° | 120.0° |
| C2 | C3 | H10 | 119.7° | 120.0° |
| C5 | C4 | C3 | 119.8° | 120.2° |
| C5 | C4 | H3 | 120.1° | 119.8° |
| C4 | C5 | H4 | 120.0° | 120.0° |
| C3 | C4 | H3 | 120.1° | 119.9° |
| C4 | C3 | H10 | 119.7° | 120.0° |
| H1 | N1 | H2 | 109.4° | 120.0° |
| H6 | C8 | H7 | 109.5° | 109.5° |
| H6 | C8 | H8 | 109.4° | 109.4° |
| H7 | C8 | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | C6 | C2 | 178.5° | 180.0° |
| N1 | C1 | C2 | N2 | 1.6° | 0.0° |
| N1 | C1 | C6 | C5 | 179.0° | 180.0° |
| N1 | C1 | C2 | C3 | 178.9° | 179.7° |
| C1 | N1 | H1 | H2 | 120.0° | 179.7° |
| N1 | C1 | C6 | H5 | 1.0° | 0.1° |
| N3 | C9 | C10 | H11 | 180.0° | 180.0° |
| C9 | N3 | C7 | C8 | 179.0° | 179.9° |
| C9 | N3 | C7 | N2 | 0.7° | 0.0° |
| N3 | C9 | C10 | N2 | 0.1° | 0.0° |
| N3 | C9 | C10 | H9 | 179.9° | 180.0° |
| C7 | N3 | C9 | C10 | 0.3° | 0.0° |
| N3 | C7 | C8 | N2 | 178.0° | 180.0° |
| N3 | C7 | N2 | C10 | 0.8° | 0.0° |
| N3 | C7 | N2 | C2 | 179.7° | 180.0° |
| N3 | C7 | C8 | H6 | 0.0° | 90.0° |
| N3 | C7 | C8 | H7 | 120.0° | 150.0° |
| N3 | C7 | C8 | H8 | 120.0° | 30.0° |
| C7 | N3 | C9 | H11 | 179.7° | 180.0° |
| C9 | C10 | N2 | C7 | 0.5° | 0.0° |
| C9 | C10 | N2 | H9 | 180.0° | 180.0° |
| C9 | C10 | N2 | C2 | 180.0° | 180.0° |
| C8 | C7 | N2 | C10 | 179.1° | 179.9° |
| C8 | C7 | N2 | C2 | 1.5° | 0.1° |
| C7 | C8 | H6 | H7 | 120.0° | 120.0° |
| C7 | C8 | H6 | H8 | 120.0° | 120.0° |
| C7 | C8 | H7 | H8 | 120.0° | 120.0° |
| C7 | N2 | C2 | C1 | 62.3° | 65.0° |
| C7 | N2 | C10 | C2 | 179.5° | 180.0° |
| C7 | N2 | C2 | C3 | 117.2° | 114.8° |
| N2 | C7 | C8 | H6 | 178.1° | 90.0° |
| N2 | C7 | C8 | H7 | 58.0° | 30.0° |
| N2 | C7 | C8 | H8 | 62.0° | 150.0° |
| C7 | N2 | C10 | H9 | 179.5° | 180.0° |
| C6 | C1 | C2 | N2 | 180.0° | 180.0° |
| C1 | C6 | C5 | H5 | 180.0° | 179.9° |
| C6 | C1 | C2 | C3 | 0.5° | 0.2° |
| C1 | C6 | C5 | C4 | 0.2° | 0.0° |
| C6 | C1 | N1 | H1 | 180.0° | 0.0° |
| C6 | C1 | N1 | H2 | 60.0° | 179.7° |
| C1 | C6 | C5 | H4 | 179.8° | 179.9° |
| C1 | C2 | N2 | C10 | 117.1° | 115.0° |
| C1 | C2 | N2 | C3 | 179.5° | 179.7° |
| C2 | C1 | C6 | C5 | 0.5° | 0.1° |
| C1 | C2 | C3 | C4 | 0.1° | 0.5° |
| C2 | C1 | N1 | H1 | 1.6° | 180.0° |
| C2 | C1 | N1 | H2 | 121.6° | 0.3° |
| C2 | C1 | C6 | H5 | 179.5° | 180.0° |
| C1 | C2 | C3 | H10 | 179.9° | 180.0° |
| C10 | N2 | C2 | C3 | 63.4° | 65.2° |
| N2 | C10 | C9 | H11 | 179.8° | 180.0° |
| N2 | C2 | C3 | C4 | 179.6° | 179.7° |
| C2 | N2 | C10 | H9 | 0.0° | 0.0° |
| N2 | C2 | C3 | H10 | 0.4° | 0.3° |
| C6 | C5 | C4 | H4 | 180.0° | 179.9° |
| C6 | C5 | C4 | C3 | 0.2° | 0.3° |
| C6 | C5 | C4 | H3 | 179.9° | 179.9° |
| C2 | C3 | C4 | C5 | 0.2° | 0.5° |
| C2 | C3 | C4 | H10 | 180.0° | 179.5° |
| C2 | C3 | C4 | H3 | 179.8° | 179.8° |
| C5 | C4 | C3 | H3 | 180.0° | 179.7° |
| C4 | C5 | C6 | H5 | 179.8° | 179.9° |
| C5 | C4 | C3 | H10 | 179.8° | 180.0° |
| C3 | C4 | C5 | H4 | 179.9° | 179.8° |
| H3 | C4 | C5 | H4 | 0.1° | 0.1° |
| H3 | C4 | C3 | H10 | 0.2° | 0.3° |
| H4 | C5 | C6 | H5 | 0.2° | 0.0° |
| H6 | C8 | H7 | H8 | 120.0° | 120.0° |
| H9 | C10 | C9 | H11 | 0.2° | 0.0° |
