JIT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | C4 | sing | 1.43Å | 1.44Å | |
| O3 | C3 | sing | 1.43Å | 1.44Å | |
| C3 | C4 | sing | 1.51Å | 1.55Å | |
| C3 | C2 | sing | 1.51Å | 1.55Å | |
| C4 | C5 | sing | 1.51Å | 1.55Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C5 | C7 | sing | 1.52Å | 1.53Å | |
| C6 | O6 | sing | 1.43Å | 1.43Å | |
| C2 | O2 | sing | 1.43Å | 1.42Å | |
| C2 | C1 | sing | 1.52Å | 1.55Å | |
| N8 | C7 | sing | 1.44Å | 1.49Å | |
| N8 | C1 | sing | 1.48Å | 1.49Å | |
| C7 | C1 | sing | 1.52Å | 1.53Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| N8 | H9 | sing | 1.01Å | 1.00Å | |
| O2 | H11 | sing | 0.97Å | 0.95Å | |
| O3 | H12 | sing | 0.97Å | 0.95Å | |
| O4 | H13 | sing | 0.97Å | 0.95Å | |
| O6 | H14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | C4 | C3 | 109.7° | 108.8° |
| O4 | C4 | C5 | 111.9° | 108.8° |
| O4 | C4 | H4 | 109.1° | 108.6° |
| C4 | O4 | H13 | 109.5° | 114.0° |
| O3 | C3 | C4 | 109.7° | 108.8° |
| O3 | C3 | C2 | 112.0° | 108.8° |
| O3 | C3 | H3 | 108.5° | 108.7° |
| C3 | O3 | H12 | 109.5° | 114.0° |
| C4 | C3 | C2 | 112.1° | 112.8° |
| C3 | C4 | C5 | 110.4° | 112.9° |
| C4 | C3 | H3 | 107.2° | 108.8° |
| C3 | C4 | H4 | 107.8° | 108.8° |
| C3 | C2 | O2 | 112.3° | 108.9° |
| C3 | C2 | C1 | 113.3° | 112.3° |
| C3 | C2 | H2 | 107.1° | 108.8° |
| C2 | C3 | H3 | 107.2° | 108.8° |
| C4 | C5 | C6 | 118.1° | 108.9° |
| C4 | C5 | C7 | 109.1° | 112.4° |
| C5 | C4 | H4 | 107.8° | 108.9° |
| C4 | C5 | H5 | 105.5° | 108.9° |
| C6 | C5 | C7 | 111.7° | 108.2° |
| C5 | C6 | O6 | 113.1° | 109.5° |
| C6 | C5 | H5 | 105.7° | 108.8° |
| C5 | C6 | H6 | 108.6° | 109.5° |
| C5 | C6 | H7 | 108.6° | 109.5° |
| C5 | C7 | N8 | 122.6° | 121.8° |
| C5 | C7 | C1 | 105.9° | 119.9° |
| C7 | C5 | H5 | 105.7° | 109.6° |
| C5 | C7 | H8 | 117.4° | 114.6° |
| O6 | C6 | H6 | 108.6° | 109.4° |
| O6 | C6 | H7 | 108.6° | 109.5° |
| C6 | O6 | H14 | 109.5° | 114.0° |
| O2 | C2 | C1 | 108.2° | 108.9° |
| O2 | C2 | H2 | 108.6° | 108.9° |
| C2 | O2 | H11 | 109.5° | 114.0° |
| C2 | C1 | N8 | 117.5° | 116.2° |
| C2 | C1 | C7 | 117.7° | 120.6° |
| C2 | C1 | H1 | 116.2° | 115.5° |
| C1 | C2 | H2 | 107.1° | 108.9° |
| C7 | N8 | C1 | 61.8° | 62.8° |
| N8 | C7 | C1 | 58.9° | 59.8° |
| N8 | C7 | H8 | 118.1° | 114.8° |
| C7 | N8 | H9 | 119.7° | 111.0° |
| N8 | C1 | C7 | 59.4° | 57.5° |
| N8 | C1 | H1 | 117.4° | 117.3° |
| C1 | N8 | H9 | 119.7° | 111.4° |
| C7 | C1 | H1 | 116.6° | 117.3° |
| C1 | C7 | H8 | 117.4° | 115.1° |
| H6 | C6 | H7 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | C4 | C3 | O3 | 100.9° | 55.3° |
| O4 | C4 | C3 | C5 | 123.8° | 120.9° |
| O4 | C4 | C3 | H4 | 118.7° | 118.2° |
| O4 | C4 | C3 | C2 | 134.0° | 176.2° |
| O4 | C4 | C5 | H4 | 120.0° | 118.2° |
| O4 | C4 | C5 | C6 | 42.2° | 71.4° |
| O4 | C4 | C5 | C7 | 171.2° | 168.8° |
| O4 | C4 | C3 | H3 | 16.7° | 63.0° |
| O4 | C4 | C5 | H5 | 75.6° | 47.1° |
| O3 | C3 | C4 | C2 | 125.1° | 120.9° |
| O3 | C3 | C4 | H3 | 117.6° | 118.3° |
| O3 | C3 | C2 | H3 | 118.9° | 118.2° |
| O3 | C3 | C4 | C5 | 135.4° | 176.2° |
| O3 | C3 | C2 | O2 | 39.3° | 46.7° |
| O3 | C3 | C2 | C1 | 83.7° | 167.4° |
| O3 | C3 | C2 | H2 | 158.5° | 71.9° |
| O3 | C3 | C4 | H4 | 17.9° | 62.9° |
| C4 | C3 | C2 | H3 | 117.3° | 120.9° |
| C3 | C4 | C5 | H4 | 117.5° | 120.9° |
| C3 | C4 | C5 | C6 | 164.7° | 167.8° |
| C3 | C4 | C5 | C7 | 66.3° | 47.9° |
| C4 | C3 | C2 | O2 | 163.1° | 74.2° |
| C4 | C3 | C2 | C1 | 40.1° | 46.5° |
| C4 | C3 | C2 | H2 | 77.7° | 167.2° |
| C3 | C4 | C5 | H5 | 46.9° | 73.7° |
| C4 | C3 | O3 | H12 | 180.0° | 60.0° |
| C3 | C4 | O4 | H13 | 180.0° | 60.0° |
| C2 | C3 | C4 | C5 | 10.3° | 62.9° |
| C3 | C2 | O2 | C1 | 125.8° | 122.8° |
| C3 | C2 | O2 | H2 | 118.3° | 118.5° |
| C3 | C2 | C1 | H2 | 117.8° | 120.6° |
| C3 | C2 | C1 | N8 | 27.0° | 86.3° |
| C3 | C2 | C1 | C7 | 40.9° | 20.2° |
| C3 | C2 | C1 | H1 | 173.7° | 130.6° |
| C2 | C3 | C4 | H4 | 107.2° | 58.0° |
| C3 | C2 | O2 | H11 | 180.0° | 57.2° |
| C2 | C3 | O3 | H12 | 54.8° | 176.7° |
| C4 | C5 | C6 | C7 | 127.8° | 122.4° |
| C4 | C5 | C6 | H5 | 117.7° | 118.5° |
| C4 | C5 | C7 | H5 | 113.1° | 121.2° |
| C4 | C5 | C6 | O6 | 88.2° | 65.0° |
| C4 | C5 | C7 | N8 | 2.2° | 49.5° |
| C4 | C5 | C7 | C1 | 65.0° | 21.4° |
| C5 | C4 | C3 | H3 | 107.1° | 57.9° |
| C4 | C5 | C6 | H6 | 151.2° | 55.0° |
| C4 | C5 | C6 | H7 | 32.3° | 175.0° |
| C4 | C5 | C7 | H8 | 161.7° | 164.7° |
| C5 | C4 | O4 | H13 | 57.1° | 176.7° |
| C6 | C5 | C7 | H5 | 114.5° | 118.5° |
| C5 | C6 | O6 | H6 | 120.6° | 120.0° |
| C5 | C6 | O6 | H7 | 120.6° | 120.1° |
| C6 | C5 | C7 | N8 | 134.6° | 70.7° |
| C6 | C5 | C7 | C1 | 162.5° | 141.7° |
| C6 | C5 | C4 | H4 | 77.8° | 46.9° |
| C5 | C6 | H6 | H7 | 118.3° | 120.1° |
| C6 | C5 | C7 | H8 | 29.2° | 75.0° |
| C5 | C6 | O6 | H14 | 180.0° | 180.0° |
| C7 | C5 | C6 | O6 | 39.5° | 172.6° |
| C5 | C7 | C1 | C2 | 11.7° | 8.3° |
| C5 | C7 | N8 | C1 | 89.6° | 108.6° |
| C5 | C7 | N8 | H8 | 163.8° | 145.7° |
| C5 | C7 | C1 | H8 | 133.3° | 143.2° |
| C5 | C7 | C1 | H1 | 133.5° | 142.0° |
| C7 | C5 | C4 | H4 | 51.2° | 73.0° |
| C7 | C5 | C6 | H6 | 81.0° | 67.5° |
| C7 | C5 | C6 | H7 | 160.1° | 52.5° |
| C5 | C7 | N8 | H9 | 160.5° | 147.5° |
| O6 | C6 | C5 | H5 | 154.0° | 53.5° |
| O6 | C6 | H6 | H7 | 118.3° | 120.0° |
| O2 | C2 | C1 | H2 | 116.9° | 118.7° |
| O2 | C2 | C1 | N8 | 98.2° | 34.4° |
| O2 | C2 | C1 | C7 | 166.2° | 100.5° |
| O2 | C2 | C1 | H1 | 48.5° | 108.6° |
| O2 | C2 | C3 | H3 | 79.6° | 164.9° |
| C2 | C1 | C7 | N8 | 107.2° | 103.3° |
| C2 | C1 | N8 | H1 | 146.3° | 142.4° |
| C2 | C1 | C7 | H1 | 145.2° | 150.3° |
| C1 | C2 | C3 | H3 | 157.5° | 74.4° |
| C2 | C1 | C7 | H8 | 145.0° | 151.5° |
| C2 | C1 | N8 | H9 | 142.5° | 145.5° |
| C1 | C2 | O2 | H11 | 54.1° | 180.0° |
| C7 | N8 | C1 | H9 | 110.0° | 103.4° |
| N8 | C7 | C1 | H8 | 107.8° | 105.3° |
| C7 | N8 | C1 | H1 | 106.2° | 106.5° |
| N8 | C7 | C5 | H5 | 110.9° | 170.7° |
| N8 | C1 | C2 | H2 | 144.9° | 153.1° |
| C7 | C1 | C2 | H2 | 76.9° | 140.8° |
| C1 | C7 | C5 | H5 | 48.0° | 99.8° |
| H1 | C1 | C2 | H2 | 68.4° | 10.0° |
| H1 | C1 | C7 | H8 | 0.2° | 1.1° |
| H1 | C1 | N8 | H9 | 3.7° | 3.1° |
| H2 | C2 | C3 | H3 | 39.7° | 46.3° |
| H2 | C2 | O2 | H11 | 61.7° | 61.3° |
| H3 | C3 | C4 | H4 | 135.4° | 178.9° |
| H3 | C3 | O3 | H12 | 63.3° | 58.4° |
| H4 | C4 | C5 | H5 | 164.4° | 165.4° |
| H4 | C4 | O4 | H13 | 62.1° | 58.3° |
| H5 | C5 | C6 | H6 | 33.5° | 173.5° |
| H5 | C5 | C6 | H7 | 85.4° | 66.5° |
| H5 | C5 | C7 | H8 | 85.2° | 43.5° |
| H6 | C6 | O6 | H14 | 59.5° | 60.0° |
| H7 | C6 | O6 | H14 | 59.4° | 59.9° |
| H8 | C7 | N8 | H9 | 3.3° | 1.8° |
