2PC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.27Å | 1.32Å | |
| N1 | C5 | sing | 1.47Å | 1.50Å | |
| N1 | HN1 | sing | 0.97Å | 1.02Å | |
| C2 | C3 | sing | 1.51Å | 1.49Å | |
| C2 | C6 | sing | 1.48Å | 1.52Å | |
| C3 | C4 | sing | 1.55Å | 1.54Å | |
| C3 | H31 | sing | 1.09Å | 1.11Å | |
| C3 | H32 | sing | 1.09Å | 1.11Å | |
| C4 | C5 | sing | 1.55Å | 1.54Å | |
| C4 | H41 | sing | 1.09Å | 1.12Å | |
| C4 | H42 | sing | 1.09Å | 1.12Å | |
| C5 | H51 | sing | 1.09Å | 1.12Å | |
| C5 | H52 | sing | 1.09Å | 1.12Å | |
| C6 | O7 | doub | 1.22Å | 1.23Å | |
| C6 | O8 | sing | 1.22Å | 1.23Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C5 | 113.3° | 112.6° |
| C2 | N1 | HN1 | 118.0° | 123.7° |
| N1 | C2 | C3 | 110.7° | 111.2° |
| N1 | C2 | C6 | 122.2° | 124.4° |
| C5 | N1 | HN1 | 128.7° | 123.7° |
| N1 | C5 | C4 | 103.4° | 105.0° |
| N1 | C5 | H51 | 114.5° | 110.3° |
| N1 | C5 | H52 | 114.5° | 110.3° |
| C3 | C2 | C6 | 127.1° | 124.4° |
| C2 | C3 | C4 | 105.4° | 103.7° |
| C2 | C3 | H31 | 113.8° | 110.9° |
| C2 | C3 | H32 | 113.8° | 110.3° |
| C2 | C6 | O7 | 111.8° | 120.0° |
| C2 | C6 | O8 | 115.5° | 120.0° |
| C4 | C3 | H31 | 113.7° | 110.5° |
| C4 | C3 | H32 | 113.8° | 110.6° |
| C3 | C4 | C5 | 105.8° | 100.7° |
| C3 | C4 | H41 | 113.6° | 111.4° |
| C3 | C4 | H42 | 113.6° | 111.0° |
| H31 | C3 | H32 | 96.7° | 110.6° |
| C5 | C4 | H41 | 113.6° | 111.1° |
| C5 | C4 | H42 | 113.6° | 111.1° |
| C4 | C5 | H51 | 114.5° | 110.4° |
| C4 | C5 | H52 | 114.5° | 110.3° |
| H41 | C4 | H42 | 96.9° | 111.1° |
| H51 | C5 | H52 | 95.9° | 110.4° |
| O7 | C6 | O8 | 132.7° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | C5 | HN1 | 180.0° | 180.0° |
| N1 | C2 | C3 | C6 | 179.7° | 179.7° |
| N1 | C2 | C3 | C4 | 7.1° | 16.3° |
| N1 | C2 | C3 | H31 | 118.1° | 102.3° |
| N1 | C2 | C3 | H32 | 132.4° | 134.8° |
| C2 | N1 | C5 | C4 | 12.5° | 16.2° |
| C2 | N1 | C5 | H51 | 112.8° | 135.1° |
| C2 | N1 | C5 | H52 | 137.8° | 102.7° |
| N1 | C2 | C6 | O7 | 11.4° | 0.1° |
| N1 | C2 | C6 | O8 | 168.5° | 179.8° |
| C5 | N1 | C2 | C3 | 12.7° | 0.2° |
| C5 | N1 | C2 | C6 | 167.0° | 179.8° |
| N1 | C5 | C4 | C3 | 7.2° | 24.2° |
| N1 | C5 | C4 | H51 | 125.3° | 118.9° |
| N1 | C5 | C4 | H52 | 125.3° | 118.9° |
| N1 | C5 | C4 | H41 | 118.1° | 93.9° |
| N1 | C5 | C4 | H42 | 132.5° | 141.9° |
| N1 | C5 | H51 | H52 | 120.4° | 122.2° |
| HN1 | N1 | C2 | C3 | 167.3° | 179.8° |
| HN1 | N1 | C2 | C6 | 13.0° | 0.1° |
| HN1 | N1 | C5 | C4 | 167.5° | 163.8° |
| HN1 | N1 | C5 | H51 | 67.2° | 44.9° |
| HN1 | N1 | C5 | H52 | 42.2° | 77.3° |
| C2 | C3 | C4 | H31 | 125.2° | 118.9° |
| C2 | C3 | C4 | H32 | 125.3° | 118.3° |
| C2 | C3 | H31 | H32 | 119.7° | 122.7° |
| C2 | C3 | C4 | C5 | 0.7° | 23.9° |
| C2 | C3 | C4 | H41 | 124.5° | 94.0° |
| C2 | C3 | C4 | H42 | 126.0° | 141.6° |
| C3 | C2 | C6 | O7 | 168.2° | 179.7° |
| C3 | C2 | C6 | O8 | 11.9° | 0.6° |
| C6 | C2 | C3 | C4 | 172.6° | 164.0° |
| C6 | C2 | C3 | H31 | 62.2° | 77.4° |
| C6 | C2 | C3 | H32 | 47.3° | 45.6° |
| C2 | C6 | O7 | O8 | 179.9° | 179.7° |
| C4 | C3 | H31 | H32 | 119.7° | 122.8° |
| C3 | C4 | C5 | H41 | 125.3° | 118.1° |
| C3 | C4 | C5 | H42 | 125.3° | 117.7° |
| C3 | C4 | H41 | H42 | 119.6° | 124.3° |
| C3 | C4 | C5 | H51 | 118.1° | 143.1° |
| C3 | C4 | C5 | H52 | 132.5° | 94.7° |
| H31 | C3 | C4 | C5 | 126.0° | 95.0° |
| H31 | C3 | C4 | H41 | 0.7° | 147.0° |
| H31 | C3 | C4 | H42 | 108.8° | 22.7° |
| H32 | C3 | C4 | C5 | 124.5° | 142.2° |
| H32 | C3 | C4 | H41 | 110.2° | 24.2° |
| H32 | C3 | C4 | H42 | 0.7° | 100.1° |
| C5 | C4 | H41 | H42 | 119.4° | 124.2° |
| C4 | C5 | H51 | H52 | 120.4° | 122.2° |
| H41 | C4 | C5 | H51 | 116.6° | 24.9° |
| H41 | C4 | C5 | H52 | 7.2° | 147.2° |
| H42 | C4 | C5 | H51 | 7.1° | 99.3° |
| H42 | C4 | C5 | H52 | 102.3° | 23.0° |
