PA2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | sing | 1.47Å | 1.47Å | |
| C1 | C2 | sing | 1.53Å | 1.56Å | |
| C1 | C6 | sing | 1.53Å | 1.56Å | |
| C1 | H1 | sing | 1.09Å | 1.11Å | |
| N1 | HN11 | sing | 1.01Å | 1.02Å | |
| N1 | HN12 | sing | 1.01Å | 1.02Å | |
| C2 | O2 | sing | 1.43Å | 1.43Å | |
| C2 | C3 | sing | 1.53Å | 1.56Å | |
| C2 | H2 | sing | 1.09Å | 1.12Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C3 | O3 | sing | 1.43Å | 1.46Å | |
| C3 | C4 | sing | 1.53Å | 1.56Å | |
| C3 | H3 | sing | 1.09Å | 1.11Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C4 | C5 | sing | 1.53Å | 1.56Å | |
| C4 | H41 | sing | 1.09Å | 1.11Å | |
| C4 | H42 | sing | 1.09Å | 1.12Å | |
| C5 | N5 | sing | 1.47Å | 1.48Å | |
| C5 | C6 | sing | 1.53Å | 1.55Å | |
| C5 | H5 | sing | 1.09Å | 1.11Å | |
| N5 | HN51 | sing | 1.01Å | 1.02Å | |
| N5 | HN52 | sing | 1.01Å | 1.02Å | |
| C6 | H61 | sing | 1.09Å | 1.11Å | |
| C6 | H62 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | C2 | 112.3° | 109.5° |
| N1 | C1 | C6 | 110.4° | 109.4° |
| N1 | C1 | H1 | 107.4° | 109.5° |
| C1 | N1 | HN11 | 112.3° | 106.7° |
| C1 | N1 | HN12 | 111.2° | 106.7° |
| C2 | C1 | C6 | 110.9° | 109.5° |
| C2 | C1 | H1 | 106.9° | 109.5° |
| C1 | C2 | O2 | 110.4° | 109.5° |
| C1 | C2 | C3 | 111.3° | 109.5° |
| C1 | C2 | H2 | 107.2° | 109.5° |
| C6 | C1 | H1 | 108.9° | 109.4° |
| C1 | C6 | C5 | 110.4° | 109.5° |
| C1 | C6 | H61 | 111.9° | 109.6° |
| C1 | C6 | H62 | 111.9° | 109.4° |
| HN11 | N1 | HN12 | 111.2° | 106.7° |
| O2 | C2 | C3 | 108.4° | 109.5° |
| O2 | C2 | H2 | 110.2° | 109.4° |
| C2 | O2 | HO2 | 110.4° | 106.8° |
| C3 | C2 | H2 | 109.3° | 109.4° |
| C2 | C3 | O3 | 108.6° | 109.5° |
| C2 | C3 | C4 | 112.1° | 109.5° |
| C2 | C3 | H3 | 108.2° | 109.4° |
| O3 | C3 | C4 | 109.4° | 109.5° |
| O3 | C3 | H3 | 111.0° | 109.4° |
| C3 | O3 | HO3 | 108.7° | 106.8° |
| C4 | C3 | H3 | 107.5° | 109.5° |
| C3 | C4 | C5 | 112.9° | 109.5° |
| C3 | C4 | H41 | 111.0° | 109.5° |
| C3 | C4 | H42 | 110.9° | 109.5° |
| C5 | C4 | H41 | 111.0° | 109.4° |
| C5 | C4 | H42 | 111.0° | 109.5° |
| C4 | C5 | N5 | 111.6° | 109.5° |
| C4 | C5 | C6 | 110.6° | 109.5° |
| C4 | C5 | H5 | 107.3° | 109.5° |
| H41 | C4 | H42 | 99.3° | 109.4° |
| N5 | C5 | C6 | 109.7° | 109.5° |
| N5 | C5 | H5 | 108.3° | 109.4° |
| C5 | N5 | HN51 | 111.6° | 106.8° |
| C5 | N5 | HN52 | 111.4° | 106.6° |
| C6 | C5 | H5 | 109.3° | 109.4° |
| C5 | C6 | H61 | 111.8° | 109.5° |
| C5 | C6 | H62 | 111.9° | 109.4° |
| HN51 | N5 | HN52 | 111.5° | 106.7° |
| H61 | C6 | H62 | 98.6° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | C2 | C6 | 124.0° | 120.0° |
| N1 | C1 | C2 | H1 | 117.5° | 120.0° |
| N1 | C1 | C6 | H1 | 117.6° | 120.0° |
| C1 | N1 | HN11 | HN12 | 125.3° | 113.8° |
| N1 | C1 | C2 | O2 | 59.1° | 60.0° |
| N1 | C1 | C2 | C3 | 179.5° | 179.9° |
| N1 | C1 | C2 | H2 | 61.0° | 60.0° |
| N1 | C1 | C6 | C5 | 175.4° | 180.0° |
| N1 | C1 | C6 | H61 | 59.3° | 59.9° |
| N1 | C1 | C6 | H62 | 50.2° | 60.0° |
| C2 | C1 | C6 | H1 | 117.3° | 120.0° |
| C2 | C1 | N1 | HN11 | 180.0° | 180.0° |
| C2 | C1 | N1 | HN12 | 54.7° | 66.2° |
| C1 | C2 | O2 | C3 | 122.2° | 120.1° |
| C1 | C2 | O2 | H2 | 118.3° | 120.0° |
| C1 | C2 | C3 | H2 | 118.3° | 120.0° |
| C1 | C2 | O2 | HO2 | 180.0° | 180.0° |
| C1 | C2 | C3 | O3 | 172.9° | 180.0° |
| C1 | C2 | C3 | C4 | 51.8° | 60.0° |
| C1 | C2 | C3 | H3 | 66.5° | 60.1° |
| C2 | C1 | C6 | C5 | 59.5° | 59.9° |
| C2 | C1 | C6 | H61 | 65.7° | 180.0° |
| C2 | C1 | C6 | H62 | 175.2° | 60.0° |
| C6 | C1 | N1 | HN11 | 55.8° | 60.0° |
| C6 | C1 | N1 | HN12 | 179.0° | 53.9° |
| C6 | C1 | C2 | O2 | 176.9° | 180.0° |
| C6 | C1 | C2 | C3 | 56.5° | 59.9° |
| C6 | C1 | C2 | H2 | 63.0° | 60.0° |
| C1 | C6 | C5 | C4 | 57.4° | 59.9° |
| C1 | C6 | C5 | N5 | 179.1° | 180.0° |
| C1 | C6 | C5 | H61 | 125.2° | 120.1° |
| C1 | C6 | C5 | H62 | 125.3° | 119.9° |
| C1 | C6 | C5 | H5 | 60.5° | 60.1° |
| C1 | C6 | H61 | H62 | 117.8° | 119.9° |
| H1 | C1 | N1 | HN11 | 62.8° | 60.0° |
| H1 | C1 | N1 | HN12 | 62.5° | 173.8° |
| H1 | C1 | C2 | O2 | 58.4° | 60.0° |
| H1 | C1 | C2 | C3 | 62.0° | 60.0° |
| H1 | C1 | C2 | H2 | 178.5° | 180.0° |
| H1 | C1 | C6 | C5 | 57.8° | 60.1° |
| H1 | C1 | C6 | H61 | 177.0° | 60.1° |
| H1 | C1 | C6 | H62 | 67.5° | 180.0° |
| O2 | C2 | C3 | H2 | 120.1° | 120.0° |
| O2 | C2 | C3 | O3 | 65.5° | 59.9° |
| O2 | C2 | C3 | C4 | 173.5° | 180.0° |
| O2 | C2 | C3 | H3 | 55.1° | 60.0° |
| C3 | C2 | O2 | HO2 | 57.9° | 60.0° |
| C2 | C3 | O3 | C4 | 122.6° | 120.1° |
| C2 | C3 | O3 | H3 | 118.9° | 119.9° |
| C2 | C3 | C4 | H3 | 118.8° | 120.0° |
| C2 | C3 | O3 | HO3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 50.8° | 60.0° |
| C2 | C3 | C4 | H41 | 176.0° | 60.0° |
| C2 | C3 | C4 | H42 | 74.5° | 180.0° |
| H2 | C2 | O2 | HO2 | 61.7° | 60.0° |
| H2 | C2 | C3 | O3 | 54.6° | 60.1° |
| H2 | C2 | C3 | C4 | 66.4° | 60.0° |
| H2 | C2 | C3 | H3 | 175.2° | 180.0° |
| O3 | C3 | C4 | H3 | 120.6° | 120.0° |
| O3 | C3 | C4 | C5 | 171.3° | 180.0° |
| O3 | C3 | C4 | H41 | 63.4° | 60.0° |
| O3 | C3 | C4 | H42 | 46.1° | 59.9° |
| C4 | C3 | O3 | HO3 | 57.3° | 59.9° |
| C3 | C4 | C5 | H41 | 125.3° | 120.0° |
| C3 | C4 | C5 | H42 | 125.2° | 120.1° |
| C3 | C4 | H41 | H42 | 116.8° | 120.0° |
| C3 | C4 | C5 | N5 | 175.8° | 180.0° |
| C3 | C4 | C5 | C6 | 53.4° | 59.9° |
| C3 | C4 | C5 | H5 | 65.7° | 60.1° |
| H3 | C3 | O3 | HO3 | 61.1° | 60.1° |
| H3 | C3 | C4 | C5 | 68.1° | 60.0° |
| H3 | C3 | C4 | H41 | 57.2° | 180.0° |
| H3 | C3 | C4 | H42 | 166.7° | 60.0° |
| C5 | C4 | H41 | H42 | 116.8° | 120.0° |
| C4 | C5 | N5 | C6 | 123.0° | 120.1° |
| C4 | C5 | N5 | H5 | 117.8° | 120.0° |
| C4 | C5 | C6 | H5 | 117.9° | 120.0° |
| C4 | C5 | N5 | HN51 | 180.0° | 59.9° |
| C4 | C5 | N5 | HN52 | 54.7° | 53.9° |
| C4 | C5 | C6 | H61 | 67.9° | 179.9° |
| C4 | C5 | C6 | H62 | 177.4° | 60.0° |
| H41 | C4 | C5 | N5 | 58.9° | 60.0° |
| H41 | C4 | C5 | C6 | 178.7° | 60.1° |
| H41 | C4 | C5 | H5 | 59.6° | 180.0° |
| H42 | C4 | C5 | N5 | 50.6° | 59.9° |
| H42 | C4 | C5 | C6 | 71.8° | 180.0° |
| H42 | C4 | C5 | H5 | 169.0° | 60.0° |
| N5 | C5 | C6 | H5 | 118.6° | 119.9° |
| C5 | N5 | HN51 | HN52 | 125.3° | 113.8° |
| N5 | C5 | C6 | H61 | 55.7° | 59.9° |
| N5 | C5 | C6 | H62 | 53.8° | 60.1° |
| C6 | C5 | N5 | HN51 | 57.0° | 180.0° |
| C6 | C5 | N5 | HN52 | 68.3° | 66.2° |
| C5 | C6 | H61 | H62 | 117.8° | 120.0° |
| H5 | C5 | N5 | HN51 | 62.2° | 60.0° |
| H5 | C5 | N5 | HN52 | 172.6° | 173.8° |
| H5 | C5 | C6 | H61 | 174.2° | 60.1° |
| H5 | C5 | C6 | H62 | 64.7° | 180.0° |
