P1J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C6 | doub | 1.22Å | 1.24Å | |
| C6 | C5 | sing | 1.47Å | 1.42Å | |
| C6 | N1 | sing | 1.35Å | 1.38Å | |
| C5 | C4 | doub | 1.36Å | 1.36Å | |
| N1 | C7 | sing | 1.34Å | 1.37Å | |
| C4 | C3 | sing | 1.48Å | 1.46Å | |
| C4 | N2 | sing | 1.38Å | 1.37Å | |
| O2 | C3 | doub | 1.22Å | 1.23Å | |
| C7 | N2 | sing | 1.34Å | 1.36Å | |
| C7 | O4 | doub | 1.22Å | 1.22Å | |
| C3 | N | sing | 1.35Å | 1.33Å | |
| N | C2 | sing | 1.47Å | 1.45Å | |
| O1 | C | doub | 1.21Å | 1.32Å | |
| C1 | C | sing | 1.51Å | 1.50Å | |
| C1 | C2 | sing | 1.53Å | 1.49Å | |
| C | O | sing | 1.34Å | 1.21Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| N | H7 | sing | 0.97Å | 1.00Å | |
| O | H8 | sing | 0.97Å | 0.95Å | |
| N1 | H9 | sing | 0.97Å | 1.00Å | |
| N2 | H6 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C6 | C5 | 125.4° | 120.6° |
| O3 | C6 | N1 | 118.9° | 120.6° |
| C5 | C6 | N1 | 115.6° | 118.8° |
| C6 | C5 | C4 | 119.5° | 118.4° |
| C6 | C5 | H5 | 120.2° | 120.8° |
| C6 | N1 | C7 | 126.0° | 120.5° |
| C6 | N1 | H9 | 117.0° | 119.7° |
| C5 | C4 | C3 | 124.9° | 120.3° |
| C5 | C4 | N2 | 121.1° | 119.4° |
| C4 | C5 | H5 | 120.3° | 120.8° |
| N1 | C7 | N2 | 115.5° | 121.8° |
| N1 | C7 | O4 | 122.3° | 119.1° |
| C7 | N1 | H9 | 117.0° | 119.8° |
| C3 | C4 | N2 | 114.0° | 120.3° |
| C4 | C3 | O2 | 121.1° | 120.0° |
| C4 | C3 | N | 116.3° | 120.0° |
| C4 | N2 | C7 | 122.2° | 121.2° |
| C4 | N2 | H6 | 118.9° | 119.4° |
| O2 | C3 | N | 122.6° | 119.9° |
| N2 | C7 | O4 | 122.0° | 119.1° |
| C7 | N2 | H6 | 118.9° | 119.4° |
| C3 | N | C2 | 121.5° | 120.0° |
| C3 | N | H7 | 119.2° | 120.0° |
| N | C2 | C1 | 113.9° | 109.5° |
| N | C2 | H3 | 108.3° | 109.4° |
| N | C2 | H4 | 108.3° | 109.5° |
| C2 | N | H7 | 119.3° | 119.9° |
| O1 | C | C1 | 112.0° | 120.0° |
| O1 | C | O | 123.8° | 120.0° |
| C | C1 | C2 | 114.2° | 109.5° |
| C1 | C | O | 124.2° | 120.0° |
| C | C1 | H1 | 108.3° | 109.4° |
| C | C1 | H2 | 108.3° | 109.5° |
| C2 | C1 | H1 | 108.2° | 109.5° |
| C2 | C1 | H2 | 108.3° | 109.5° |
| C1 | C2 | H3 | 108.4° | 109.5° |
| C1 | C2 | H4 | 108.4° | 109.5° |
| C | O | H8 | 109.5° | 117.0° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H3 | C2 | H4 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C6 | C5 | N1 | 179.2° | 180.0° |
| O3 | C6 | C5 | C4 | 178.7° | 179.9° |
| O3 | C6 | N1 | C7 | 179.2° | 179.9° |
| O3 | C6 | C5 | H5 | 1.3° | 0.0° |
| O3 | C6 | N1 | H9 | 0.8° | 0.0° |
| C6 | C5 | C4 | H5 | 180.0° | 179.9° |
| C5 | C6 | N1 | C7 | 0.0° | 0.0° |
| C6 | C5 | C4 | C3 | 178.9° | 180.0° |
| C6 | C5 | C4 | N2 | 0.7° | 0.2° |
| C5 | C6 | N1 | H9 | 180.0° | 180.0° |
| N1 | C6 | C5 | C4 | 0.5° | 0.1° |
| C6 | N1 | C7 | H9 | 180.0° | 179.9° |
| C6 | N1 | C7 | N2 | 0.3° | 0.3° |
| C6 | N1 | C7 | O4 | 176.6° | 179.7° |
| N1 | C6 | C5 | H5 | 179.5° | 179.9° |
| C5 | C4 | C3 | N2 | 179.5° | 179.8° |
| C5 | C4 | C3 | O2 | 2.0° | 179.7° |
| C5 | C4 | N2 | C7 | 0.3° | 0.5° |
| C5 | C4 | C3 | N | 176.5° | 0.2° |
| C5 | C4 | N2 | H6 | 179.7° | 179.8° |
| N1 | C7 | N2 | C4 | 0.1° | 0.6° |
| N1 | C7 | N2 | O4 | 177.0° | 179.4° |
| N1 | C7 | N2 | H6 | 179.9° | 179.7° |
| C4 | C3 | O2 | N | 178.5° | 180.0° |
| C3 | C4 | N2 | C7 | 179.2° | 179.7° |
| C4 | C3 | N | C2 | 156.5° | 180.0° |
| C3 | C4 | C5 | H5 | 1.1° | 0.1° |
| C4 | C3 | N | H7 | 23.5° | 0.0° |
| C3 | C4 | N2 | H6 | 0.8° | 0.0° |
| N2 | C4 | C3 | O2 | 177.5° | 0.0° |
| C4 | N2 | C7 | H6 | 180.0° | 179.7° |
| C4 | N2 | C7 | O4 | 176.8° | 180.0° |
| N2 | C4 | C3 | N | 3.9° | 180.0° |
| N2 | C4 | C5 | H5 | 179.3° | 179.7° |
| O2 | C3 | N | C2 | 22.0° | 0.0° |
| O2 | C3 | N | H7 | 158.0° | 180.0° |
| N2 | C7 | N1 | H9 | 179.7° | 179.6° |
| O4 | C7 | N1 | H9 | 3.4° | 0.2° |
| O4 | C7 | N2 | H6 | 3.2° | 0.3° |
| C3 | N | C2 | H7 | 180.0° | 179.9° |
| C3 | N | C2 | C1 | 130.0° | 180.0° |
| C3 | N | C2 | H3 | 9.4° | 60.0° |
| C3 | N | C2 | H4 | 109.3° | 60.0° |
| N | C2 | C1 | C | 55.5° | 180.0° |
| N | C2 | C1 | H3 | 120.6° | 119.9° |
| N | C2 | C1 | H4 | 120.6° | 120.0° |
| N | C2 | C1 | H1 | 176.2° | 60.0° |
| N | C2 | C1 | H2 | 65.2° | 60.1° |
| N | C2 | H3 | H4 | 118.0° | 120.0° |
| O1 | C | C1 | O | 179.3° | 180.0° |
| O1 | C | C1 | C2 | 176.5° | 0.0° |
| O1 | C | C1 | H1 | 55.8° | 120.0° |
| O1 | C | C1 | H2 | 62.8° | 120.0° |
| O1 | C | O | H8 | 0.0° | 0.0° |
| C | C1 | C2 | H1 | 120.7° | 120.0° |
| C | C1 | C2 | H2 | 120.7° | 120.0° |
| C | C1 | H1 | H2 | 117.9° | 120.0° |
| C | C1 | C2 | H3 | 176.2° | 60.0° |
| C | C1 | C2 | H4 | 65.1° | 60.0° |
| C1 | C | O | H8 | 179.2° | 180.0° |
| C2 | C1 | C | O | 4.3° | 180.0° |
| C2 | C1 | H1 | H2 | 117.8° | 120.0° |
| C1 | C2 | H3 | H4 | 118.0° | 120.1° |
| C1 | C2 | N | H7 | 50.0° | 0.1° |
| O | C | C1 | H1 | 124.9° | 60.0° |
| O | C | C1 | H2 | 116.4° | 60.0° |
| H1 | C1 | C2 | H3 | 63.1° | 59.9° |
| H1 | C1 | C2 | H4 | 55.6° | 180.0° |
| H2 | C1 | C2 | H3 | 55.5° | 180.0° |
| H2 | C1 | C2 | H4 | 174.2° | 60.0° |
| H3 | C2 | N | H7 | 170.7° | 120.0° |
| H4 | C2 | N | H7 | 70.7° | 120.0° |
