JPQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.21Å | 1.22Å | |
| N1 | C1 | sing | 1.34Å | 1.37Å | |
| N1 | C2 | sing | 1.34Å | 1.38Å | |
| C1 | C4 | sing | 1.51Å | 1.51Å | |
| C2 | O2 | doub | 1.21Å | 1.21Å | |
| C2 | C3 | sing | 1.51Å | 1.50Å | |
| N2 | C4 | sing | 1.47Å | 1.43Å | |
| N2 | C5 | sing | 1.35Å | 1.34Å | |
| C4 | C3 | sing | 1.54Å | 1.53Å | |
| C6 | C5 | sing | 1.47Å | 1.48Å | |
| C6 | C7 | doub | 1.33Å | 1.34Å | |
| C5 | O3 | doub | 1.22Å | 1.23Å | |
| C8 | C7 | sing | 1.51Å | 1.51Å | |
| C7 | C9 | sing | 1.51Å | 1.51Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å | |
| N1 | H9 | sing | 0.97Å | 1.00Å | |
| N2 | H10 | sing | 0.97Å | 1.00Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | N1 | 126.4° | 125.4° |
| O1 | C1 | C4 | 126.1° | 125.4° |
| C1 | N1 | C2 | 113.6° | 114.5° |
| N1 | C1 | C4 | 107.5° | 109.2° |
| C1 | N1 | H9 | 123.2° | 122.7° |
| N1 | C2 | O2 | 124.0° | 125.4° |
| N1 | C2 | C3 | 108.2° | 109.2° |
| C2 | N1 | H9 | 123.2° | 122.8° |
| C1 | C4 | N2 | 111.3° | 110.7° |
| C1 | C4 | C3 | 103.9° | 103.5° |
| C1 | C4 | H1 | 108.7° | 110.7° |
| O2 | C2 | C3 | 127.5° | 125.4° |
| C2 | C3 | C4 | 103.8° | 103.6° |
| C2 | C3 | H11 | 110.9° | 110.6° |
| C2 | C3 | H12 | 110.9° | 110.7° |
| C4 | N2 | C5 | 121.3° | 120.0° |
| N2 | C4 | C3 | 114.3° | 110.6° |
| N2 | C4 | H1 | 109.8° | 110.6° |
| C4 | N2 | H10 | 119.4° | 120.1° |
| N2 | C5 | C6 | 115.7° | 120.0° |
| N2 | C5 | O3 | 121.9° | 120.0° |
| C5 | N2 | H10 | 119.4° | 120.0° |
| C3 | C4 | H1 | 108.5° | 110.6° |
| C4 | C3 | H11 | 110.9° | 110.6° |
| C4 | C3 | H12 | 110.9° | 110.6° |
| C5 | C6 | C7 | 126.3° | 120.0° |
| C6 | C5 | O3 | 122.4° | 120.0° |
| C5 | C6 | H2 | 116.9° | 120.0° |
| C6 | C7 | C8 | 122.1° | 120.0° |
| C6 | C7 | C9 | 124.6° | 120.0° |
| C7 | C6 | H2 | 116.9° | 120.0° |
| C8 | C7 | C9 | 113.3° | 120.0° |
| C7 | C8 | H3 | 109.5° | 109.5° |
| C7 | C8 | H4 | 109.4° | 109.4° |
| C7 | C8 | H5 | 109.4° | 109.5° |
| C7 | C9 | H6 | 109.5° | 109.5° |
| C7 | C9 | H7 | 109.5° | 109.4° |
| C7 | C9 | H8 | 109.5° | 109.4° |
| H3 | C8 | H4 | 109.5° | 109.4° |
| H3 | C8 | H5 | 109.4° | 109.5° |
| H4 | C8 | H5 | 109.5° | 109.5° |
| H6 | C9 | H7 | 109.5° | 109.5° |
| H6 | C9 | H8 | 109.5° | 109.5° |
| H7 | C9 | H8 | 109.5° | 109.5° |
| H11 | C3 | H12 | 109.4° | 110.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | N1 | C4 | 179.3° | 180.0° |
| O1 | C1 | N1 | C2 | 171.9° | 180.0° |
| O1 | C1 | C4 | N2 | 41.3° | 61.4° |
| O1 | C1 | C4 | C3 | 164.8° | 180.0° |
| O1 | C1 | C4 | H1 | 79.8° | 61.5° |
| O1 | C1 | N1 | H9 | 8.2° | 0.0° |
| C1 | N1 | C2 | H9 | 180.0° | 180.0° |
| C1 | N1 | C2 | O2 | 171.8° | 179.9° |
| C1 | N1 | C2 | C3 | 2.4° | 0.0° |
| N1 | C1 | C4 | N2 | 139.5° | 118.5° |
| N1 | C1 | C4 | C3 | 16.0° | 0.0° |
| N1 | C1 | C4 | H1 | 99.5° | 118.5° |
| C2 | N1 | C1 | C4 | 8.9° | 0.0° |
| N1 | C2 | O2 | C3 | 173.1° | 179.9° |
| N1 | C2 | C3 | C4 | 12.3° | 0.0° |
| N1 | C2 | C3 | H11 | 106.8° | 118.6° |
| N1 | C2 | C3 | H12 | 131.4° | 118.6° |
| C1 | C4 | C3 | C2 | 16.7° | 0.0° |
| C1 | C4 | N2 | C3 | 117.3° | 114.2° |
| C1 | C4 | N2 | H1 | 120.4° | 123.0° |
| C1 | C4 | N2 | C5 | 102.7° | 90.9° |
| C1 | C4 | C3 | H1 | 115.6° | 118.5° |
| C4 | C1 | N1 | H9 | 171.1° | 180.0° |
| C1 | C4 | N2 | H10 | 77.3° | 89.2° |
| C1 | C4 | C3 | H11 | 102.4° | 118.5° |
| C1 | C4 | C3 | H12 | 135.8° | 118.6° |
| O2 | C2 | C3 | C4 | 161.7° | 179.9° |
| O2 | C2 | N1 | H9 | 8.2° | 0.1° |
| O2 | C2 | C3 | H11 | 79.2° | 61.5° |
| O2 | C2 | C3 | H12 | 42.6° | 61.3° |
| C2 | C3 | C4 | N2 | 138.1° | 118.6° |
| C2 | C3 | C4 | H11 | 119.1° | 118.5° |
| C2 | C3 | C4 | H12 | 119.1° | 118.6° |
| C2 | C3 | C4 | H1 | 98.9° | 118.5° |
| C3 | C2 | N1 | H9 | 177.6° | 180.0° |
| C2 | C3 | H11 | H12 | 122.6° | 122.9° |
| C4 | N2 | C5 | H10 | 180.0° | 180.0° |
| N2 | C4 | C3 | H1 | 123.0° | 122.8° |
| C4 | N2 | C5 | C6 | 173.6° | 180.0° |
| C4 | N2 | C5 | O3 | 6.5° | 0.1° |
| N2 | C4 | C3 | H11 | 19.1° | 122.9° |
| N2 | C4 | C3 | H12 | 102.7° | 0.0° |
| C5 | N2 | C4 | C3 | 140.0° | 155.0° |
| N2 | C5 | C6 | O3 | 179.9° | 180.0° |
| N2 | C5 | C6 | C7 | 159.3° | 173.9° |
| C5 | N2 | C4 | H1 | 17.7° | 32.2° |
| N2 | C5 | C6 | H2 | 20.6° | 6.1° |
| C3 | C4 | N2 | H10 | 40.0° | 25.0° |
| C4 | C3 | H11 | H12 | 122.6° | 122.9° |
| C5 | C6 | C7 | H2 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 171.7° | 172.9° |
| C5 | C6 | C7 | C9 | 8.3° | 7.2° |
| C6 | C5 | N2 | H10 | 6.4° | 0.0° |
| C7 | C6 | C5 | O3 | 20.8° | 6.1° |
| C6 | C7 | C8 | C9 | 180.0° | 179.9° |
| C6 | C7 | C8 | H3 | 180.0° | 90.0° |
| C6 | C7 | C8 | H4 | 60.0° | 150.0° |
| C6 | C7 | C8 | H5 | 60.0° | 30.1° |
| C6 | C7 | C9 | H6 | 180.0° | 35.3° |
| C6 | C7 | C9 | H7 | 60.0° | 84.8° |
| C6 | C7 | C9 | H8 | 60.0° | 155.3° |
| O3 | C5 | C6 | H2 | 159.2° | 173.8° |
| O3 | C5 | N2 | H10 | 173.5° | 180.0° |
| C8 | C7 | C6 | H2 | 8.3° | 7.1° |
| C7 | C8 | H3 | H4 | 120.0° | 120.0° |
| C7 | C8 | H3 | H5 | 120.0° | 120.0° |
| C7 | C8 | H4 | H5 | 120.0° | 120.0° |
| C8 | C7 | C9 | H6 | 0.0° | 144.7° |
| C8 | C7 | C9 | H7 | 120.0° | 95.3° |
| C8 | C7 | C9 | H8 | 120.0° | 24.6° |
| C9 | C7 | C6 | H2 | 171.7° | 172.9° |
| C9 | C7 | C8 | H3 | 0.0° | 90.0° |
| C9 | C7 | C8 | H4 | 120.0° | 30.0° |
| C9 | C7 | C8 | H5 | 120.0° | 150.0° |
| C7 | C9 | H6 | H7 | 120.0° | 120.0° |
| C7 | C9 | H6 | H8 | 120.0° | 119.9° |
| C7 | C9 | H7 | H8 | 120.0° | 119.9° |
| H1 | C4 | N2 | H10 | 162.3° | 147.8° |
| H1 | C4 | C3 | H11 | 142.0° | 0.0° |
| H1 | C4 | C3 | H12 | 20.2° | 122.8° |
| H3 | C8 | H4 | H5 | 120.0° | 120.0° |
| H6 | C9 | H7 | H8 | 120.0° | 120.1° |
