A1ERZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C9 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | C6 | doub | 1.37Å | 1.38Å | Aromatic |
| C4 | N1 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| N1 | C3 | sing | 1.36Å | 1.32Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | N2 | sing | 1.36Å | 1.38Å | Aromatic |
| C3 | N2 | doub | 1.30Å | 1.35Å | Aromatic |
| C3 | C2 | sing | 1.51Å | 1.50Å | |
| O1 | C2 | sing | 1.43Å | 1.43Å | |
| C2 | C1 | sing | 1.53Å | 1.51Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| O1 | H11 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C8 | C7 | 121.4° | 120.5° |
| C8 | C9 | C4 | 117.8° | 119.7° |
| C9 | C8 | H4 | 119.3° | 119.8° |
| C8 | C9 | H9 | 121.1° | 120.1° |
| C8 | C7 | C6 | 121.6° | 120.6° |
| C8 | C7 | H3 | 119.2° | 119.7° |
| C7 | C8 | H4 | 119.3° | 119.7° |
| C9 | C4 | N1 | 130.6° | 134.1° |
| C9 | C4 | C5 | 120.2° | 119.8° |
| C4 | C9 | H9 | 121.1° | 120.2° |
| C7 | C6 | C5 | 116.8° | 119.9° |
| C7 | C6 | H2 | 121.6° | 120.0° |
| C6 | C7 | H3 | 119.2° | 119.7° |
| N1 | C4 | C5 | 109.2° | 106.1° |
| C4 | N1 | C3 | 105.8° | 107.2° |
| C4 | N1 | H1 | 127.1° | 126.4° |
| C4 | C5 | C6 | 122.2° | 119.5° |
| C4 | C5 | N2 | 105.2° | 107.0° |
| N1 | C3 | N2 | 111.8° | 110.1° |
| N1 | C3 | C2 | 124.9° | 124.9° |
| C3 | N1 | H1 | 127.1° | 126.4° |
| C6 | C5 | N2 | 132.6° | 133.6° |
| C5 | C6 | H2 | 121.6° | 120.1° |
| C5 | N2 | C3 | 108.0° | 109.6° |
| N2 | C3 | C2 | 123.3° | 125.0° |
| C3 | C2 | O1 | 108.1° | 109.5° |
| C3 | C2 | C1 | 112.7° | 109.5° |
| C3 | C2 | H8 | 107.7° | 109.5° |
| O1 | C2 | C1 | 112.2° | 109.4° |
| O1 | C2 | H8 | 108.6° | 109.5° |
| C2 | O1 | H11 | 109.5° | 114.0° |
| C2 | C1 | H5 | 109.5° | 109.5° |
| C2 | C1 | H6 | 109.4° | 109.5° |
| C2 | C1 | H7 | 109.5° | 109.4° |
| C1 | C2 | H8 | 107.5° | 109.4° |
| H5 | C1 | H6 | 109.5° | 109.5° |
| H5 | C1 | H7 | 109.5° | 109.4° |
| H6 | C1 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C8 | C7 | H4 | 180.0° | 180.0° |
| C8 | C9 | C4 | H9 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 0.3° | 0.0° |
| C8 | C9 | C4 | N1 | 180.0° | 179.9° |
| C8 | C9 | C4 | C5 | 0.0° | 0.1° |
| C9 | C8 | C7 | H3 | 179.7° | 180.0° |
| C7 | C8 | C9 | C4 | 0.2° | 0.0° |
| C8 | C7 | C6 | H3 | 180.0° | 180.0° |
| C8 | C7 | C6 | C5 | 0.1° | 0.0° |
| C8 | C7 | C6 | H2 | 179.9° | 180.0° |
| C7 | C8 | C9 | H9 | 179.8° | 180.0° |
| C9 | C4 | N1 | C5 | 180.0° | 179.9° |
| C9 | C4 | N1 | C3 | 179.7° | 180.0° |
| C9 | C4 | C5 | C6 | 0.1° | 0.1° |
| C9 | C4 | C5 | N2 | 179.9° | 180.0° |
| C9 | C4 | N1 | H1 | 0.3° | 0.4° |
| C4 | C9 | C8 | H4 | 179.8° | 179.9° |
| C7 | C6 | C5 | C4 | 0.1° | 0.1° |
| C7 | C6 | C5 | H2 | 180.0° | 180.0° |
| C7 | C6 | C5 | N2 | 179.8° | 179.9° |
| C6 | C7 | C8 | H4 | 179.7° | 180.0° |
| C4 | N1 | C3 | H1 | 180.0° | 179.7° |
| N1 | C4 | C5 | C6 | 179.8° | 180.0° |
| N1 | C4 | C5 | N2 | 0.0° | 0.1° |
| C4 | N1 | C3 | N2 | 0.4° | 0.1° |
| C4 | N1 | C3 | C2 | 179.5° | 179.8° |
| N1 | C4 | C9 | H9 | 0.0° | 0.1° |
| C5 | C4 | N1 | C3 | 0.2° | 0.1° |
| C4 | C5 | C6 | N2 | 179.7° | 179.9° |
| C4 | C5 | N2 | C3 | 0.2° | 0.1° |
| C5 | C4 | N1 | H1 | 179.7° | 179.8° |
| C4 | C5 | C6 | H2 | 179.9° | 179.9° |
| C5 | C4 | C9 | H9 | 180.0° | 180.0° |
| N1 | C3 | N2 | C5 | 0.3° | 0.0° |
| N1 | C3 | N2 | C2 | 179.2° | 179.8° |
| N1 | C3 | C2 | O1 | 22.2° | 5.0° |
| N1 | C3 | C2 | C1 | 146.7° | 125.0° |
| N1 | C3 | C2 | H8 | 94.8° | 115.1° |
| C6 | C5 | N2 | C3 | 179.6° | 180.0° |
| C5 | C6 | C7 | H3 | 179.9° | 180.0° |
| C5 | N2 | C3 | C2 | 179.5° | 179.8° |
| N2 | C5 | C6 | H2 | 0.2° | 0.1° |
| N2 | C3 | C2 | O1 | 158.7° | 175.2° |
| N2 | C3 | C2 | C1 | 34.2° | 55.2° |
| N2 | C3 | N1 | H1 | 179.6° | 179.7° |
| N2 | C3 | C2 | H8 | 84.3° | 64.7° |
| C3 | C2 | O1 | C1 | 124.8° | 120.0° |
| C3 | C2 | O1 | H8 | 116.5° | 120.0° |
| C3 | C2 | C1 | H8 | 118.5° | 120.0° |
| C2 | C3 | N1 | H1 | 0.4° | 0.1° |
| C3 | C2 | C1 | H5 | 180.0° | 59.9° |
| C3 | C2 | C1 | H6 | 60.0° | 180.0° |
| C3 | C2 | C1 | H7 | 60.0° | 60.0° |
| C3 | C2 | O1 | H11 | 180.0° | 180.0° |
| O1 | C2 | C1 | H8 | 119.3° | 120.0° |
| O1 | C2 | C1 | H5 | 57.8° | 180.0° |
| O1 | C2 | C1 | H6 | 62.2° | 60.0° |
| O1 | C2 | C1 | H7 | 177.8° | 60.0° |
| C2 | C1 | H5 | H6 | 120.0° | 120.1° |
| C2 | C1 | H5 | H7 | 120.0° | 119.9° |
| C2 | C1 | H6 | H7 | 120.0° | 120.0° |
| C1 | C2 | O1 | H11 | 55.1° | 60.0° |
| H2 | C6 | C7 | H3 | 0.1° | 0.0° |
| H3 | C7 | C8 | H4 | 0.3° | 0.0° |
| H4 | C8 | C9 | H9 | 0.2° | 0.0° |
| H5 | C1 | H6 | H7 | 120.0° | 120.0° |
| H5 | C1 | C2 | H8 | 61.5° | 60.1° |
| H6 | C1 | C2 | H8 | 178.5° | 60.0° |
| H7 | C1 | C2 | H8 | 58.5° | 180.0° |
| H8 | C2 | O1 | H11 | 63.5° | 59.9° |
