A1BC1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N2 | sing | 1.47Å | 1.48Å | |
| N2 | C3 | sing | 1.47Å | 1.47Å | |
| C1 | C4 | sing | 1.52Å | 1.50Å | |
| N2 | C5 | sing | 1.35Å | 1.38Å | |
| C5 | O6 | doub | 1.22Å | 1.25Å | |
| C5 | N7 | sing | 1.34Å | 1.42Å | |
| N7 | C4 | sing | 1.35Å | 1.40Å | |
| C4 | O8 | doub | 1.21Å | 1.24Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H33 | sing | 1.09Å | 1.10Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| N7 | H7 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N2 | C3 | 124.3° | 126.7° |
| N2 | C1 | C4 | 102.4° | 103.6° |
| C1 | N2 | C5 | 111.4° | 106.6° |
| N2 | C1 | H12 | 111.2° | 110.6° |
| N2 | C1 | H11 | 111.2° | 110.6° |
| C3 | N2 | C5 | 124.3° | 126.7° |
| N2 | C3 | H33 | 109.5° | 109.4° |
| N2 | C3 | H32 | 109.5° | 109.5° |
| N2 | C3 | H31 | 109.5° | 109.5° |
| C1 | C4 | N7 | 108.6° | 105.7° |
| C1 | C4 | O8 | 128.6° | 127.1° |
| C4 | C1 | H12 | 111.2° | 110.6° |
| C4 | C1 | H11 | 111.2° | 110.6° |
| N2 | C5 | O6 | 127.4° | 123.8° |
| N2 | C5 | N7 | 108.1° | 112.4° |
| O6 | C5 | N7 | 124.5° | 123.8° |
| C5 | N7 | C4 | 109.5° | 111.7° |
| C5 | N7 | H7 | 125.2° | 124.2° |
| N7 | C4 | O8 | 122.8° | 127.2° |
| C4 | N7 | H7 | 125.2° | 124.1° |
| H12 | C1 | H11 | 109.4° | 110.7° |
| H33 | C3 | H32 | 109.5° | 109.5° |
| H33 | C3 | H31 | 109.4° | 109.5° |
| H32 | C3 | H31 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N2 | C3 | C5 | 179.9° | 180.0° |
| N2 | C1 | C4 | H12 | 118.9° | 118.5° |
| N2 | C1 | C4 | H11 | 118.9° | 118.5° |
| C1 | N2 | C5 | O6 | 179.9° | 180.0° |
| C1 | N2 | C5 | N7 | 0.0° | 0.0° |
| N2 | C1 | C4 | N7 | 0.1° | 0.0° |
| N2 | C1 | C4 | O8 | 179.8° | 180.0° |
| N2 | C1 | H12 | H11 | 123.3° | 122.9° |
| C1 | N2 | C3 | H33 | 180.0° | 90.0° |
| C1 | N2 | C3 | H32 | 60.0° | 150.0° |
| C1 | N2 | C3 | H31 | 60.0° | 29.9° |
| C3 | N2 | C1 | C4 | 179.8° | 180.0° |
| C3 | N2 | C5 | O6 | 0.3° | 0.0° |
| C3 | N2 | C5 | N7 | 179.9° | 180.0° |
| C3 | N2 | C1 | H12 | 61.0° | 61.5° |
| C3 | N2 | C1 | H11 | 61.3° | 61.5° |
| N2 | C3 | H33 | H32 | 120.0° | 120.0° |
| N2 | C3 | H33 | H31 | 120.0° | 120.0° |
| N2 | C3 | H32 | H31 | 120.0° | 120.0° |
| C4 | C1 | N2 | C5 | 0.0° | 0.0° |
| C1 | C4 | N7 | C5 | 0.2° | 0.0° |
| C1 | C4 | N7 | O8 | 179.7° | 180.0° |
| C4 | C1 | H12 | H11 | 123.3° | 122.9° |
| C1 | C4 | N7 | H7 | 179.8° | 180.0° |
| N2 | C5 | O6 | N7 | 179.8° | 180.0° |
| N2 | C5 | N7 | C4 | 0.1° | 0.0° |
| C5 | N2 | C1 | H12 | 118.9° | 118.5° |
| C5 | N2 | C1 | H11 | 118.8° | 118.5° |
| C5 | N2 | C3 | H33 | 0.1° | 90.0° |
| C5 | N2 | C3 | H32 | 120.1° | 30.0° |
| C5 | N2 | C3 | H31 | 119.9° | 150.1° |
| N2 | C5 | N7 | H7 | 179.8° | 180.0° |
| O6 | C5 | N7 | C4 | 179.9° | 180.0° |
| O6 | C5 | N7 | H7 | 0.0° | 0.0° |
| C5 | N7 | C4 | H7 | 180.0° | 180.0° |
| C5 | N7 | C4 | O8 | 179.9° | 180.0° |
| N7 | C4 | C1 | H12 | 119.0° | 118.5° |
| N7 | C4 | C1 | H11 | 118.8° | 118.5° |
| O8 | C4 | C1 | H12 | 61.4° | 61.5° |
| O8 | C4 | C1 | H11 | 60.9° | 61.5° |
| O8 | C4 | N7 | H7 | 0.1° | 0.0° |
| H33 | C3 | H32 | H31 | 120.0° | 120.0° |
