J01
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C5 | doub | 1.21Å | 1.22Å | |
| C5 | C4 | sing | 1.54Å | 1.49Å | |
| C5 | N1 | sing | 1.37Å | 1.41Å | |
| C4 | C3 | sing | 1.54Å | 1.53Å | |
| C4 | H4C1 | sing | 1.09Å | 1.12Å | |
| C4 | H4C2 | sing | 1.09Å | 1.12Å | |
| C3 | N1 | sing | 1.47Å | 1.48Å | |
| C3 | O1 | sing | 1.45Å | 1.43Å | |
| C3 | H3 | sing | 1.10Å | 1.11Å | |
| N1 | C2 | sing | 1.44Å | 1.47Å | |
| O1 | C1 | sing | 1.41Å | 1.45Å | |
| C1 | C2 | sing | 1.51Å | 1.49Å | |
| C1 | C6 | doub | 1.34Å | 1.34Å | |
| C2 | C8 | sing | 1.49Å | 1.50Å | |
| C2 | H2 | sing | 1.09Å | 1.12Å | |
| C8 | O5 | doub | 1.22Å | 1.26Å | |
| C8 | O4 | sing | 1.36Å | 1.26Å | |
| O4 | H4 | sing | 0.98Å | 0.95Å | |
| C6 | C7 | sing | 1.49Å | 1.50Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | O3 | sing | 1.42Å | 1.42Å | |
| C7 | H7C1 | sing | 1.09Å | 1.12Å | |
| C7 | H7C2 | sing | 1.09Å | 1.12Å | |
| O3 | HA | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C5 | C4 | 131.1° | 135.9° |
| O2 | C5 | N1 | 130.9° | 132.6° |
| C4 | C5 | N1 | 98.0° | 91.2° |
| C5 | C4 | C3 | 81.9° | 85.6° |
| C5 | C4 | H4C1 | 123.6° | 114.0° |
| C5 | C4 | H4C2 | 123.6° | 113.9° |
| C5 | N1 | C3 | 86.7° | 95.2° |
| C5 | N1 | C2 | 114.2° | 124.7° |
| C3 | C4 | H4C1 | 123.6° | 115.5° |
| C3 | C4 | H4C2 | 123.6° | 115.5° |
| C4 | C3 | N1 | 93.0° | 87.6° |
| C4 | C3 | O1 | 111.6° | 119.4° |
| C4 | C3 | H3 | 118.3° | 114.5° |
| H4C1 | C4 | H4C2 | 85.7° | 110.4° |
| N1 | C3 | O1 | 109.6° | 108.9° |
| N1 | C3 | H3 | 120.1° | 112.4° |
| C3 | N1 | C2 | 108.9° | 110.2° |
| O1 | C3 | H3 | 104.0° | 111.5° |
| C3 | O1 | C1 | 105.7° | 103.8° |
| N1 | C2 | C1 | 103.2° | 100.7° |
| N1 | C2 | C8 | 111.6° | 107.7° |
| N1 | C2 | H2 | 112.5° | 111.7° |
| O1 | C1 | C2 | 112.4° | 114.5° |
| O1 | C1 | C6 | 126.2° | 120.7° |
| C2 | C1 | C6 | 121.3° | 124.8° |
| C1 | C2 | C8 | 110.4° | 110.3° |
| C1 | C2 | H2 | 113.7° | 113.3° |
| C1 | C6 | C7 | 125.5° | 123.9° |
| C1 | C6 | H6 | 111.0° | 118.7° |
| C8 | C2 | H2 | 105.6° | 112.5° |
| C2 | C8 | O5 | 117.3° | 125.0° |
| C2 | C8 | O4 | 118.0° | 110.7° |
| O5 | C8 | O4 | 124.6° | 124.3° |
| C8 | O4 | H4 | 118.0° | 111.9° |
| C7 | C6 | H6 | 123.5° | 117.4° |
| C6 | C7 | O3 | 113.7° | 108.8° |
| C6 | C7 | H7C1 | 110.6° | 112.2° |
| C6 | C7 | H7C2 | 110.7° | 109.8° |
| O3 | C7 | H7C1 | 110.7° | 108.6° |
| O3 | C7 | H7C2 | 110.6° | 108.6° |
| C7 | O3 | HA | 113.7° | 106.8° |
| H7C1 | C7 | H7C2 | 99.7° | 108.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C5 | C4 | N1 | 179.1° | 174.1° |
| O2 | C5 | C4 | C3 | 174.9° | 169.4° |
| O2 | C5 | C4 | H4C1 | 49.6° | 74.6° |
| O2 | C5 | C4 | H4C2 | 59.9° | 53.4° |
| O2 | C5 | N1 | C3 | 174.8° | 169.5° |
| O2 | C5 | N1 | C2 | 65.5° | 50.5° |
| C5 | C4 | C3 | H4C1 | 125.3° | 114.6° |
| C5 | C4 | C3 | H4C2 | 125.3° | 114.4° |
| C5 | C4 | H4C1 | H4C2 | 128.1° | 129.7° |
| C4 | C5 | N1 | C3 | 4.3° | 4.9° |
| C5 | C4 | C3 | O1 | 108.5° | 106.0° |
| C5 | C4 | C3 | H3 | 130.9° | 118.0° |
| C4 | C5 | N1 | C2 | 113.6° | 124.0° |
| N1 | C5 | C4 | H4C1 | 129.5° | 111.3° |
| N1 | C5 | C4 | H4C2 | 121.0° | 120.7° |
| C5 | N1 | C3 | C2 | 114.5° | 130.0° |
| C5 | N1 | C3 | O1 | 110.0° | 115.4° |
| C5 | N1 | C3 | H3 | 129.7° | 120.5° |
| C5 | N1 | C2 | C1 | 91.3° | 100.3° |
| C5 | N1 | C2 | C8 | 150.1° | 144.2° |
| C5 | N1 | C2 | H2 | 31.7° | 20.3° |
| C3 | C4 | H4C1 | H4C2 | 128.1° | 133.4° |
| C4 | C3 | N1 | O1 | 114.2° | 120.3° |
| C4 | C3 | N1 | H3 | 125.5° | 115.6° |
| C4 | C3 | O1 | H3 | 128.7° | 137.3° |
| C4 | C3 | N1 | C2 | 118.7° | 134.9° |
| C4 | C3 | O1 | C1 | 104.7° | 108.4° |
| H4C1 | C4 | C3 | N1 | 129.3° | 110.2° |
| H4C1 | C4 | C3 | O1 | 16.8° | 139.4° |
| H4C1 | C4 | C3 | H3 | 103.9° | 3.4° |
| H4C2 | C4 | C3 | N1 | 121.3° | 118.8° |
| H4C2 | C4 | C3 | O1 | 126.3° | 8.4° |
| H4C2 | C4 | C3 | H3 | 5.6° | 127.6° |
| N1 | C3 | O1 | H3 | 129.7° | 124.6° |
| N1 | C3 | O1 | C1 | 3.1° | 10.3° |
| C3 | N1 | C2 | C1 | 3.8° | 11.6° |
| C3 | N1 | C2 | C8 | 114.8° | 103.9° |
| C3 | N1 | C2 | H2 | 126.7° | 132.1° |
| O1 | C3 | N1 | C2 | 4.5° | 14.6° |
| C3 | O1 | C1 | C2 | 0.7° | 3.1° |
| C3 | O1 | C1 | C6 | 179.1° | 179.5° |
| H3 | C3 | N1 | C2 | 115.8° | 109.5° |
| H3 | C3 | O1 | C1 | 126.6° | 114.3° |
| N1 | C2 | C1 | O1 | 1.9° | 5.3° |
| N1 | C2 | C1 | C8 | 119.4° | 113.5° |
| N1 | C2 | C1 | H2 | 122.2° | 119.5° |
| N1 | C2 | C1 | C6 | 178.3° | 172.0° |
| N1 | C2 | C8 | H2 | 122.6° | 123.5° |
| N1 | C2 | C8 | O5 | 163.0° | 56.4° |
| N1 | C2 | C8 | O4 | 17.4° | 123.5° |
| O1 | C1 | C2 | C6 | 179.8° | 177.3° |
| O1 | C1 | C2 | C8 | 117.4° | 108.2° |
| O1 | C1 | C2 | H2 | 124.1° | 124.7° |
| O1 | C1 | C6 | C7 | 1.4° | 2.9° |
| O1 | C1 | C6 | H6 | 178.6° | 177.6° |
| C1 | C2 | C8 | H2 | 123.3° | 127.5° |
| C1 | C2 | C8 | O5 | 82.9° | 52.6° |
| C1 | C2 | C8 | O4 | 96.7° | 127.5° |
| C2 | C1 | C6 | C7 | 178.8° | 180.0° |
| C2 | C1 | C6 | H6 | 1.1° | 0.5° |
| C6 | C1 | C2 | C8 | 62.3° | 74.5° |
| C6 | C1 | C2 | H2 | 56.1° | 52.5° |
| C1 | C6 | C7 | H6 | 180.0° | 179.5° |
| C1 | C6 | C7 | O3 | 13.1° | 120.1° |
| C1 | C6 | C7 | H7C1 | 138.3° | 0.0° |
| C1 | C6 | C7 | H7C2 | 112.2° | 121.2° |
| C2 | C8 | O5 | O4 | 179.6° | 179.9° |
| C2 | C8 | O4 | H4 | 180.0° | 179.9° |
| H2 | C2 | C8 | O5 | 40.4° | 180.0° |
| H2 | C2 | C8 | O4 | 140.0° | 0.1° |
| O5 | C8 | O4 | H4 | 0.4° | 0.1° |
| C6 | C7 | O3 | H7C1 | 125.2° | 122.4° |
| C6 | C7 | O3 | H7C2 | 125.3° | 119.4° |
| C6 | C7 | H7C1 | H7C2 | 116.5° | 121.7° |
| C6 | C7 | O3 | HA | 180.0° | 20.7° |
| H6 | C6 | C7 | O3 | 166.9° | 60.4° |
| H6 | C6 | C7 | H7C1 | 41.7° | 179.5° |
| H6 | C6 | C7 | H7C2 | 67.8° | 58.3° |
| O3 | C7 | H7C1 | H7C2 | 116.5° | 118.0° |
| H7C1 | C7 | O3 | HA | 54.8° | 143.1° |
| H7C2 | C7 | O3 | HA | 54.7° | 98.7° |
