CGB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C2 | sing | 1.43Å | 1.43Å | |
| O2 | HO | sing | 0.97Å | 0.95Å | |
| C2 | N1 | sing | 1.49Å | 1.45Å | |
| C2 | C8 | sing | 1.55Å | 1.53Å | |
| C2 | C3 | sing | 1.54Å | 1.55Å | |
| N1 | C6 | sing | 1.49Å | 1.44Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| C8 | C7 | sing | 1.54Å | 1.53Å | |
| C8 | H8C1 | sing | 1.09Å | 1.10Å | |
| C8 | H8C2 | sing | 1.09Å | 1.10Å | |
| C7 | C6 | sing | 1.57Å | 1.54Å | |
| C7 | H7C1 | sing | 1.09Å | 1.10Å | |
| C7 | H7C2 | sing | 1.09Å | 1.10Å | |
| C6 | C5 | sing | 1.54Å | 1.54Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C3 | O3 | sing | 1.43Å | 1.44Å | |
| C3 | C4 | sing | 1.53Å | 1.56Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| O3 | HA | sing | 0.97Å | 0.95Å | |
| C4 | O4 | sing | 1.43Å | 1.43Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| O4 | HB | sing | 0.97Å | 0.95Å | |
| C5 | O5 | sing | 1.43Å | 1.44Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| O5 | HC | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | O2 | HO | 109.5° | 106.8° |
| O2 | C2 | N1 | 111.1° | 112.2° |
| O2 | C2 | C8 | 113.6° | 112.2° |
| O2 | C2 | C3 | 111.7° | 112.1° |
| N1 | C2 | C8 | 101.3° | 104.8° |
| N1 | C2 | C3 | 109.1° | 107.2° |
| C2 | N1 | C6 | 106.9° | 103.6° |
| C2 | N1 | H1 | 110.4° | 106.3° |
| C8 | C2 | C3 | 109.5° | 107.8° |
| C2 | C8 | C7 | 104.9° | 104.8° |
| C2 | C8 | H8C1 | 112.0° | 110.4° |
| C2 | C8 | H8C2 | 111.0° | 110.4° |
| C2 | C3 | O3 | 107.4° | 109.7° |
| C2 | C3 | C4 | 111.4° | 108.9° |
| C2 | C3 | H3 | 110.5° | 109.5° |
| C6 | N1 | H1 | 110.4° | 106.7° |
| N1 | C6 | C7 | 102.8° | 103.8° |
| N1 | C6 | C5 | 104.6° | 107.2° |
| N1 | C6 | H6 | 118.0° | 112.8° |
| C7 | C8 | H8C1 | 112.0° | 110.4° |
| C7 | C8 | H8C2 | 111.0° | 110.4° |
| C8 | C7 | C6 | 104.6° | 104.6° |
| C8 | C7 | H7C1 | 112.2° | 110.3° |
| C8 | C7 | H7C2 | 111.1° | 110.3° |
| H8C1 | C8 | H8C2 | 106.0° | 110.4° |
| C6 | C7 | H7C1 | 112.2° | 110.8° |
| C6 | C7 | H7C2 | 111.1° | 110.2° |
| C7 | C6 | C5 | 113.5° | 107.4° |
| C7 | C6 | H6 | 109.8° | 112.2° |
| H7C1 | C7 | H7C2 | 105.8° | 110.4° |
| C5 | C6 | H6 | 108.2° | 112.7° |
| C6 | C5 | C4 | 108.9° | 109.0° |
| C6 | C5 | O5 | 109.0° | 109.6° |
| C6 | C5 | H5 | 111.0° | 109.6° |
| O3 | C3 | C4 | 112.0° | 109.6° |
| O3 | C3 | H3 | 109.9° | 109.6° |
| C3 | O3 | HA | 109.5° | 106.7° |
| C4 | C3 | H3 | 105.8° | 109.5° |
| C3 | C4 | O4 | 110.9° | 109.4° |
| C3 | C4 | C5 | 112.4° | 109.7° |
| C3 | C4 | H4 | 106.7° | 109.4° |
| O4 | C4 | C5 | 110.3° | 109.5° |
| O4 | C4 | H4 | 109.0° | 109.4° |
| C4 | O4 | HB | 109.5° | 106.8° |
| C5 | C4 | H4 | 107.4° | 109.4° |
| C4 | C5 | O5 | 112.0° | 109.5° |
| C4 | C5 | H5 | 108.0° | 109.5° |
| O5 | C5 | H5 | 107.9° | 109.6° |
| C5 | O5 | HC | 109.5° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C2 | N1 | C8 | 121.0° | 122.1° |
| O2 | C2 | N1 | C3 | 123.6° | 123.5° |
| O2 | C2 | C8 | C3 | 125.7° | 123.9° |
| O2 | C2 | N1 | C6 | 166.0° | 163.9° |
| O2 | C2 | N1 | H1 | 46.0° | 51.7° |
| O2 | C2 | C8 | C7 | 149.1° | 147.5° |
| O2 | C2 | C8 | H8C1 | 27.4° | 93.7° |
| O2 | C2 | C8 | H8C2 | 90.9° | 28.6° |
| O2 | C2 | C3 | O3 | 63.5° | 52.4° |
| O2 | C2 | C3 | C4 | 173.6° | 172.3° |
| O2 | C2 | C3 | H3 | 56.3° | 67.9° |
| HO | O2 | C2 | N1 | 45.6° | 59.3° |
| HO | O2 | C2 | C8 | 67.8° | 58.5° |
| HO | O2 | C2 | C3 | 167.6° | 180.0° |
| N1 | C2 | C8 | C3 | 115.1° | 114.0° |
| C2 | N1 | C6 | H1 | 120.0° | 111.9° |
| N1 | C2 | C8 | C7 | 30.0° | 25.4° |
| N1 | C2 | C8 | H8C1 | 91.8° | 144.3° |
| N1 | C2 | C8 | H8C2 | 149.9° | 93.4° |
| C2 | N1 | C6 | C7 | 41.1° | 41.2° |
| C2 | N1 | C6 | C5 | 77.7° | 72.4° |
| C2 | N1 | C6 | H6 | 162.1° | 162.9° |
| N1 | C2 | C3 | O3 | 173.3° | 176.0° |
| N1 | C2 | C3 | C4 | 50.4° | 64.1° |
| N1 | C2 | C3 | H3 | 66.8° | 55.7° |
| C8 | C2 | N1 | C6 | 45.1° | 41.9° |
| C8 | C2 | N1 | H1 | 75.0° | 70.3° |
| C2 | C8 | C7 | H8C1 | 121.7° | 118.8° |
| C2 | C8 | C7 | H8C2 | 120.0° | 118.9° |
| C2 | C8 | H8C1 | H8C2 | 121.2° | 122.3° |
| C2 | C8 | C7 | C6 | 6.4° | 0.3° |
| C2 | C8 | C7 | H7C1 | 128.2° | 118.8° |
| C2 | C8 | C7 | H7C2 | 113.6° | 118.9° |
| C8 | C2 | C3 | O3 | 63.3° | 71.6° |
| C8 | C2 | C3 | C4 | 59.6° | 48.3° |
| C8 | C2 | C3 | H3 | 176.8° | 168.1° |
| C3 | C2 | N1 | C6 | 70.4° | 72.5° |
| C3 | C2 | N1 | H1 | 169.6° | 175.2° |
| C3 | C2 | C8 | C7 | 85.2° | 88.6° |
| C3 | C2 | C8 | H8C1 | 153.1° | 30.3° |
| C3 | C2 | C8 | H8C2 | 34.8° | 152.6° |
| C2 | C3 | O3 | C4 | 122.6° | 119.5° |
| C2 | C3 | O3 | H3 | 120.2° | 120.3° |
| C2 | C3 | C4 | H3 | 120.1° | 119.8° |
| C2 | C3 | O3 | HA | 179.0° | 179.4° |
| C2 | C3 | C4 | O4 | 165.0° | 174.1° |
| C2 | C3 | C4 | C5 | 41.0° | 53.9° |
| C2 | C3 | C4 | H4 | 76.4° | 66.1° |
| N1 | C6 | C7 | C8 | 19.8° | 24.7° |
| N1 | C6 | C7 | C5 | 112.4° | 113.4° |
| N1 | C6 | C7 | H6 | 126.4° | 122.1° |
| N1 | C6 | C7 | H7C1 | 102.0° | 143.6° |
| N1 | C6 | C7 | H7C2 | 139.8° | 93.9° |
| N1 | C6 | C5 | H6 | 126.6° | 124.8° |
| N1 | C6 | C5 | C4 | 65.8° | 63.9° |
| N1 | C6 | C5 | O5 | 171.7° | 176.2° |
| N1 | C6 | C5 | H5 | 53.0° | 56.0° |
| H1 | N1 | C6 | C7 | 78.9° | 70.8° |
| H1 | N1 | C6 | C5 | 162.3° | 175.7° |
| H1 | N1 | C6 | H6 | 42.0° | 51.0° |
| C7 | C8 | H8C1 | H8C2 | 121.3° | 122.3° |
| C8 | C7 | C6 | H7C1 | 121.8° | 118.9° |
| C8 | C7 | C6 | H7C2 | 120.0° | 118.6° |
| C8 | C7 | H7C1 | H7C2 | 121.3° | 122.2° |
| C8 | C7 | C6 | C5 | 92.6° | 88.7° |
| C8 | C7 | C6 | H6 | 146.2° | 146.9° |
| H8C1 | C8 | C7 | C6 | 115.3° | 119.2° |
| H8C1 | C8 | C7 | H7C1 | 6.5° | 0.0° |
| H8C1 | C8 | C7 | H7C2 | 124.7° | 122.3° |
| H8C2 | C8 | C7 | C6 | 126.4° | 118.5° |
| H8C2 | C8 | C7 | H7C1 | 111.8° | 122.3° |
| H8C2 | C8 | C7 | H7C2 | 6.4° | 0.0° |
| C6 | C7 | H7C1 | H7C2 | 121.3° | 122.3° |
| C7 | C6 | C5 | H6 | 122.1° | 124.2° |
| C7 | C6 | C5 | C4 | 45.5° | 47.2° |
| C7 | C6 | C5 | O5 | 77.0° | 72.7° |
| C7 | C6 | C5 | H5 | 164.3° | 167.1° |
| H7C1 | C7 | C6 | C5 | 145.6° | 30.2° |
| H7C1 | C7 | C6 | H6 | 24.4° | 94.2° |
| H7C2 | C7 | C6 | C5 | 27.4° | 152.7° |
| H7C2 | C7 | C6 | H6 | 93.8° | 28.3° |
| C6 | C5 | C4 | C3 | 48.5° | 53.9° |
| C6 | C5 | C4 | O4 | 172.8° | 174.0° |
| C6 | C5 | C4 | O5 | 120.6° | 119.9° |
| C6 | C5 | C4 | H5 | 120.7° | 119.9° |
| C6 | C5 | C4 | H4 | 68.6° | 66.1° |
| C6 | C5 | O5 | H5 | 120.7° | 120.3° |
| C6 | C5 | O5 | HC | 152.9° | 179.8° |
| H6 | C6 | C5 | C4 | 167.6° | 171.4° |
| H6 | C6 | C5 | O5 | 45.1° | 51.5° |
| H6 | C6 | C5 | H5 | 73.6° | 68.7° |
| O3 | C3 | C4 | H3 | 119.7° | 120.3° |
| O3 | C3 | C4 | O4 | 74.7° | 66.0° |
| O3 | C3 | C4 | C5 | 161.3° | 173.9° |
| O3 | C3 | C4 | H4 | 43.8° | 53.9° |
| C4 | C3 | O3 | HA | 56.5° | 60.0° |
| C3 | C4 | O4 | C5 | 125.2° | 120.3° |
| C3 | C4 | O4 | H4 | 117.2° | 119.8° |
| C3 | C4 | C5 | H4 | 117.1° | 120.0° |
| C3 | C4 | O4 | HB | 105.1° | 179.8° |
| C3 | C4 | C5 | O5 | 169.2° | 173.8° |
| C3 | C4 | C5 | H5 | 72.2° | 66.0° |
| H3 | C3 | O3 | HA | 60.8° | 60.3° |
| H3 | C3 | C4 | O4 | 45.0° | 54.3° |
| H3 | C3 | C4 | C5 | 79.0° | 65.8° |
| H3 | C3 | C4 | H4 | 163.5° | 174.2° |
| O4 | C4 | C5 | H4 | 118.6° | 119.9° |
| O4 | C4 | C5 | O5 | 66.5° | 66.1° |
| O4 | C4 | C5 | H5 | 52.1° | 54.1° |
| C5 | C4 | O4 | HB | 20.0° | 59.9° |
| C4 | C5 | O5 | H5 | 118.7° | 120.2° |
| C4 | C5 | O5 | HC | 32.3° | 60.2° |
| H4 | C4 | O4 | HB | 137.7° | 60.0° |
| H4 | C4 | C5 | O5 | 52.1° | 53.8° |
| H4 | C4 | C5 | H5 | 170.8° | 174.0° |
| H5 | C5 | O5 | HC | 86.5° | 60.0° |
