A1IGR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.35Å | 1.33Å | |
| C1 | C2 | sing | 1.47Å | 1.46Å | |
| C2 | C3 | doub | 1.36Å | 1.38Å | Aromatic |
| C3 | N2 | sing | 1.35Å | 1.35Å | Aromatic |
| N2 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.41Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | O1 | doub | 1.22Å | 1.24Å | |
| C2 | C5 | sing | 1.47Å | 1.44Å | Aromatic |
| C4 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| N2 | H4 | sing | 0.97Å | 1.00Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | C2 | 116.3° | 120.0° |
| N1 | C1 | O1 | 122.5° | 120.0° |
| C1 | N1 | H1 | 120.0° | 120.0° |
| C1 | N1 | H2 | 120.0° | 120.0° |
| C1 | C2 | C3 | 126.9° | 126.7° |
| C2 | C1 | O1 | 121.1° | 120.0° |
| C1 | C2 | C5 | 127.0° | 126.8° |
| C2 | C3 | N2 | 109.8° | 109.8° |
| C3 | C2 | C5 | 106.1° | 106.5° |
| C2 | C3 | H3 | 125.1° | 125.1° |
| C3 | N2 | C4 | 109.9° | 110.5° |
| N2 | C3 | H3 | 125.1° | 125.1° |
| C3 | N2 | H4 | 125.0° | 124.8° |
| N2 | C4 | C5 | 107.4° | 107.4° |
| N2 | C4 | C9 | 130.1° | 133.2° |
| C4 | N2 | H4 | 125.1° | 124.8° |
| C4 | C5 | C6 | 118.4° | 120.1° |
| C4 | C5 | C2 | 106.7° | 105.9° |
| C5 | C4 | C9 | 122.5° | 119.4° |
| C5 | C6 | C7 | 119.0° | 119.7° |
| C6 | C5 | C2 | 134.9° | 134.0° |
| C5 | C6 | H5 | 120.5° | 120.2° |
| C6 | C7 | C8 | 121.3° | 120.3° |
| C7 | C6 | H5 | 120.5° | 120.2° |
| C6 | C7 | H6 | 119.4° | 119.9° |
| C7 | C8 | C9 | 121.2° | 120.6° |
| C8 | C7 | H6 | 119.4° | 119.8° |
| C7 | C8 | H7 | 119.4° | 119.7° |
| C8 | C9 | C4 | 117.4° | 119.9° |
| C9 | C8 | H7 | 119.4° | 119.7° |
| C8 | C9 | H8 | 121.3° | 120.0° |
| C4 | C9 | H8 | 121.3° | 120.0° |
| H1 | N1 | H2 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | C2 | O1 | 178.9° | 180.0° |
| N1 | C1 | C2 | C3 | 14.4° | 0.0° |
| N1 | C1 | C2 | C5 | 163.9° | 180.0° |
| C1 | N1 | H1 | H2 | 180.0° | 179.7° |
| C1 | C2 | C3 | C5 | 178.6° | 180.0° |
| C1 | C2 | C3 | N2 | 179.6° | 179.7° |
| C1 | C2 | C5 | C4 | 179.1° | 180.0° |
| C1 | C2 | C5 | C6 | 0.6° | 0.0° |
| C2 | C1 | N1 | H1 | 178.9° | 0.0° |
| C2 | C1 | N1 | H2 | 1.1° | 179.7° |
| C1 | C2 | C3 | H3 | 0.4° | 0.0° |
| C2 | C3 | N2 | H3 | 180.0° | 179.7° |
| C2 | C3 | N2 | C4 | 1.2° | 0.5° |
| C3 | C2 | C5 | C4 | 0.5° | 0.0° |
| C3 | C2 | C5 | C6 | 179.1° | 180.0° |
| C3 | C2 | C1 | O1 | 166.7° | 180.0° |
| C2 | C3 | N2 | H4 | 178.8° | 180.0° |
| C3 | N2 | C4 | H4 | 180.0° | 179.5° |
| C3 | N2 | C4 | C5 | 0.8° | 0.5° |
| N2 | C3 | C2 | C5 | 1.0° | 0.3° |
| C3 | N2 | C4 | C9 | 179.0° | 179.9° |
| N2 | C4 | C5 | C9 | 179.9° | 179.7° |
| N2 | C4 | C5 | C6 | 179.9° | 179.7° |
| N2 | C4 | C9 | C8 | 178.2° | 179.6° |
| N2 | C4 | C5 | C2 | 0.2° | 0.3° |
| C4 | N2 | C3 | H3 | 178.9° | 179.8° |
| N2 | C4 | C9 | H8 | 1.8° | 0.3° |
| C4 | C5 | C6 | C2 | 179.6° | 180.0° |
| C4 | C5 | C6 | C7 | 2.0° | 0.0° |
| C5 | C4 | C9 | C8 | 1.6° | 0.0° |
| C4 | C5 | C6 | H5 | 178.0° | 180.0° |
| C5 | C4 | N2 | H4 | 179.2° | 180.0° |
| C5 | C4 | C9 | H8 | 178.4° | 180.0° |
| C5 | C6 | C7 | H5 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 2.3° | 0.0° |
| C6 | C5 | C4 | C9 | 0.0° | 0.0° |
| C5 | C6 | C7 | H6 | 177.7° | 180.0° |
| C6 | C7 | C8 | H6 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.7° | 0.0° |
| C7 | C6 | C5 | C2 | 177.6° | 179.9° |
| C6 | C7 | C8 | H7 | 179.3° | 180.0° |
| C7 | C8 | C9 | H7 | 180.0° | 180.0° |
| C7 | C8 | C9 | C4 | 1.3° | 0.0° |
| C8 | C7 | C6 | H5 | 177.6° | 180.0° |
| C7 | C8 | C9 | H8 | 178.7° | 180.0° |
| C8 | C9 | C4 | H8 | 180.0° | 179.9° |
| C9 | C8 | C7 | H6 | 179.4° | 180.0° |
| O1 | C1 | C2 | C5 | 15.0° | 0.0° |
| O1 | C1 | N1 | H1 | 0.0° | 180.0° |
| O1 | C1 | N1 | H2 | 180.0° | 0.3° |
| C2 | C5 | C4 | C9 | 179.7° | 180.0° |
| C2 | C5 | C6 | H5 | 2.4° | 0.0° |
| C5 | C2 | C3 | H3 | 179.0° | 180.0° |
| C4 | C9 | C8 | H7 | 178.7° | 179.9° |
| C9 | C4 | N2 | H4 | 1.0° | 0.3° |
| H5 | C6 | C7 | H6 | 2.3° | 0.0° |
| H6 | C7 | C8 | H7 | 0.7° | 0.0° |
| H7 | C8 | C9 | H8 | 1.3° | 0.0° |
| H3 | C3 | N2 | H4 | 1.2° | 0.3° |
