A1I0O
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | N2 | sing | 1.35Å | 1.35Å | Aromatic |
| C8 | C7 | doub | 1.35Å | 1.39Å | Aromatic |
| N2 | N3 | sing | 1.29Å | 1.34Å | Aromatic |
| C7 | C6 | sing | 1.42Å | 1.40Å | Aromatic |
| N3 | C6 | doub | 1.32Å | 1.35Å | Aromatic |
| C6 | C5 | sing | 1.48Å | 1.48Å | |
| C5 | O3 | doub | 1.22Å | 1.23Å | |
| C5 | N1 | sing | 1.35Å | 1.34Å | |
| O1 | C1 | doub | 1.21Å | 1.25Å | |
| O2 | C1 | sing | 1.34Å | 1.27Å | |
| N1 | C4 | sing | 1.47Å | 1.47Å | |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| C2 | C3 | sing | 1.53Å | 1.50Å | |
| C4 | C3 | sing | 1.53Å | 1.49Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| C8 | H9 | sing | 1.08Å | 1.08Å | |
| N1 | H7 | sing | 0.97Å | 1.00Å | |
| N2 | H10 | sing | 0.97Å | 1.00Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| O2 | H11 | sing | 0.97Å | 0.95Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C8 | C7 | 108.2° | 107.2° |
| C8 | N2 | N3 | 110.9° | 110.3° |
| N2 | C8 | H9 | 125.9° | 126.4° |
| C8 | N2 | H10 | 124.6° | 124.9° |
| C8 | C7 | C6 | 103.9° | 105.5° |
| C8 | C7 | H8 | 128.1° | 127.3° |
| C7 | C8 | H9 | 125.9° | 126.4° |
| N2 | N3 | C6 | 106.2° | 110.0° |
| N3 | N2 | H10 | 124.5° | 124.9° |
| C7 | C6 | N3 | 110.7° | 106.9° |
| C7 | C6 | C5 | 126.0° | 126.5° |
| C6 | C7 | H8 | 128.0° | 127.2° |
| N3 | C6 | C5 | 123.2° | 126.5° |
| C6 | C5 | O3 | 120.0° | 120.0° |
| C6 | C5 | N1 | 119.3° | 120.0° |
| O3 | C5 | N1 | 120.5° | 120.0° |
| C5 | N1 | C4 | 116.6° | 120.0° |
| C5 | N1 | H7 | 121.7° | 120.0° |
| O1 | C1 | O2 | 125.4° | 120.0° |
| O1 | C1 | C2 | 116.2° | 120.0° |
| O2 | C1 | C2 | 118.4° | 120.0° |
| C1 | O2 | H11 | 109.5° | 117.0° |
| N1 | C4 | C3 | 112.6° | 109.5° |
| N1 | C4 | H6 | 108.7° | 109.5° |
| N1 | C4 | H5 | 108.7° | 109.5° |
| C4 | N1 | H7 | 121.7° | 120.0° |
| C1 | C2 | C3 | 118.5° | 109.5° |
| C1 | C2 | H1 | 107.2° | 109.5° |
| C1 | C2 | H2 | 107.2° | 109.4° |
| C2 | C3 | C4 | 112.8° | 109.5° |
| C2 | C3 | H3 | 108.7° | 109.5° |
| C2 | C3 | H4 | 108.6° | 109.5° |
| C3 | C2 | H1 | 107.1° | 109.5° |
| C3 | C2 | H2 | 107.1° | 109.5° |
| C3 | C4 | H6 | 108.7° | 109.4° |
| C3 | C4 | H5 | 108.7° | 109.5° |
| C4 | C3 | H3 | 108.6° | 109.4° |
| C4 | C3 | H4 | 108.7° | 109.5° |
| H6 | C4 | H5 | 109.5° | 109.4° |
| H3 | C3 | H4 | 109.5° | 109.4° |
| H1 | C2 | H2 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C8 | C7 | H9 | 180.0° | 179.8° |
| C8 | N2 | N3 | H10 | 180.0° | 179.8° |
| N2 | C8 | C7 | C6 | 3.3° | 0.0° |
| C8 | N2 | N3 | C6 | 0.8° | 0.4° |
| N2 | C8 | C7 | H8 | 176.7° | 180.0° |
| C7 | C8 | N2 | N3 | 1.7° | 0.2° |
| C8 | C7 | C6 | H8 | 180.0° | 179.9° |
| C8 | C7 | C6 | N3 | 3.9° | 0.3° |
| C8 | C7 | C6 | C5 | 179.9° | 180.0° |
| C7 | C8 | N2 | H10 | 178.3° | 180.0° |
| N2 | N3 | C6 | C7 | 3.0° | 0.4° |
| N2 | N3 | C6 | C5 | 179.1° | 179.9° |
| N3 | N2 | C8 | H9 | 178.3° | 179.9° |
| C7 | C6 | N3 | C5 | 176.2° | 179.7° |
| C7 | C6 | C5 | O3 | 1.0° | 0.0° |
| C7 | C6 | C5 | N1 | 175.6° | 180.0° |
| C6 | C7 | C8 | H9 | 176.7° | 179.8° |
| N3 | C6 | C5 | O3 | 174.6° | 179.7° |
| N3 | C6 | C5 | N1 | 0.1° | 0.3° |
| N3 | C6 | C7 | H8 | 176.1° | 179.8° |
| C6 | N3 | N2 | H10 | 179.2° | 179.8° |
| C6 | C5 | O3 | N1 | 174.6° | 180.0° |
| C6 | C5 | N1 | C4 | 171.4° | 180.0° |
| C5 | C6 | C7 | H8 | 0.1° | 0.1° |
| C6 | C5 | N1 | H7 | 8.6° | 0.1° |
| O3 | C5 | N1 | C4 | 3.2° | 0.0° |
| O3 | C5 | N1 | H7 | 176.8° | 179.9° |
| C5 | N1 | C4 | H7 | 180.0° | 179.9° |
| C5 | N1 | C4 | C3 | 180.0° | 180.0° |
| C5 | N1 | C4 | H6 | 59.6° | 60.0° |
| C5 | N1 | C4 | H5 | 59.5° | 60.0° |
| O1 | C1 | O2 | C2 | 179.5° | 180.0° |
| O1 | C1 | C2 | C3 | 44.8° | 0.0° |
| O1 | C1 | O2 | H11 | 0.0° | 0.0° |
| O1 | C1 | C2 | H1 | 166.1° | 120.0° |
| O1 | C1 | C2 | H2 | 76.4° | 120.0° |
| O2 | C1 | C2 | C3 | 134.7° | 180.0° |
| O2 | C1 | C2 | H1 | 13.4° | 60.0° |
| O2 | C1 | C2 | H2 | 104.1° | 60.0° |
| N1 | C4 | C3 | C2 | 66.6° | 180.0° |
| N1 | C4 | C3 | H6 | 120.4° | 120.0° |
| N1 | C4 | C3 | H5 | 120.5° | 120.0° |
| N1 | C4 | H6 | H5 | 118.6° | 120.0° |
| N1 | C4 | C3 | H3 | 53.9° | 60.0° |
| N1 | C4 | C3 | H4 | 172.9° | 60.0° |
| C1 | C2 | C3 | H1 | 121.3° | 120.0° |
| C1 | C2 | C3 | H2 | 121.3° | 120.0° |
| C1 | C2 | C3 | C4 | 105.1° | 180.0° |
| C1 | C2 | C3 | H3 | 15.4° | 60.0° |
| C1 | C2 | C3 | H4 | 134.4° | 60.0° |
| C2 | C1 | O2 | H11 | 179.5° | 180.0° |
| C1 | C2 | H1 | H2 | 115.9° | 119.9° |
| C2 | C3 | C4 | H3 | 120.5° | 120.0° |
| C2 | C3 | C4 | H4 | 120.5° | 120.0° |
| C2 | C3 | C4 | H6 | 53.8° | 60.0° |
| C2 | C3 | C4 | H5 | 172.9° | 60.0° |
| C2 | C3 | H3 | H4 | 118.5° | 120.0° |
| C3 | C2 | H1 | H2 | 115.9° | 120.0° |
| C3 | C4 | H6 | H5 | 118.5° | 120.0° |
| C3 | C4 | N1 | H7 | 0.0° | 0.0° |
| C4 | C3 | H3 | H4 | 118.5° | 120.0° |
| C4 | C3 | C2 | H1 | 133.6° | 60.0° |
| C4 | C3 | C2 | H2 | 16.2° | 60.0° |
| H6 | C4 | N1 | H7 | 120.4° | 119.9° |
| H6 | C4 | C3 | H3 | 174.3° | 180.0° |
| H6 | C4 | C3 | H4 | 66.7° | 60.0° |
| H5 | C4 | N1 | H7 | 120.5° | 120.1° |
| H5 | C4 | C3 | H3 | 66.6° | 60.0° |
| H5 | C4 | C3 | H4 | 52.4° | 180.0° |
| H8 | C7 | C8 | H9 | 3.3° | 0.1° |
| H9 | C8 | N2 | H10 | 1.7° | 0.1° |
| H3 | C3 | C2 | H1 | 105.9° | 180.0° |
| H3 | C3 | C2 | H2 | 136.7° | 60.0° |
| H4 | C3 | C2 | H1 | 13.1° | 60.0° |
| H4 | C3 | C2 | H2 | 104.3° | 180.0° |
