CBF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O6 | C6 | sing | 1.43Å | 1.41Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å | |
| C6 | C5 | sing | 1.53Å | 1.53Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C5 | O5 | sing | 1.43Å | 1.44Å | |
| C5 | C4 | sing | 1.53Å | 1.53Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| O5 | C1 | sing | 1.43Å | 1.44Å | |
| C1 | O1 | sing | 1.43Å | 1.41Å | |
| C1 | C7 | sing | 1.51Å | 1.52Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C7 | O7 | doub | 1.21Å | 1.23Å | |
| C7 | N1 | sing | 1.35Å | 1.33Å | |
| N1 | HN11 | sing | 0.97Å | 1.00Å | |
| N1 | HN12 | sing | 0.97Å | 1.00Å | |
| C2 | O2 | sing | 1.43Å | 1.41Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C3 | O3 | sing | 1.43Å | 1.41Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C4 | O4 | sing | 1.43Å | 1.41Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | O6 | HO6 | 109.5° | 114.0° |
| O6 | C6 | C5 | 110.5° | 109.5° |
| O6 | C6 | H61 | 109.1° | 109.5° |
| O6 | C6 | H62 | 109.1° | 109.5° |
| C5 | C6 | H61 | 109.1° | 109.5° |
| C5 | C6 | H62 | 109.1° | 109.4° |
| C6 | C5 | O5 | 109.5° | 109.5° |
| C6 | C5 | C4 | 110.9° | 109.5° |
| C6 | C5 | H5 | 108.5° | 109.5° |
| H61 | C6 | H62 | 109.8° | 109.4° |
| O5 | C5 | C4 | 109.4° | 109.4° |
| O5 | C5 | H5 | 110.0° | 109.5° |
| C5 | O5 | C1 | 114.0° | 114.1° |
| C4 | C5 | H5 | 108.6° | 109.5° |
| C5 | C4 | C3 | 110.7° | 109.2° |
| C5 | C4 | O4 | 110.1° | 109.5° |
| C5 | C4 | H4 | 108.3° | 109.6° |
| O5 | C1 | O1 | 110.5° | 109.5° |
| O5 | C1 | C7 | 109.1° | 109.5° |
| O5 | C1 | C2 | 108.7° | 109.4° |
| O1 | C1 | C7 | 108.3° | 109.5° |
| O1 | C1 | C2 | 109.3° | 109.5° |
| C1 | O1 | HO1 | 109.5° | 114.0° |
| C7 | C1 | C2 | 111.0° | 109.5° |
| C1 | C7 | O7 | 118.4° | 120.0° |
| C1 | C7 | N1 | 118.9° | 120.0° |
| C1 | C2 | O2 | 110.3° | 109.6° |
| C1 | C2 | C3 | 109.3° | 109.1° |
| C1 | C2 | H2 | 109.4° | 109.5° |
| O7 | C7 | N1 | 122.1° | 120.0° |
| C7 | N1 | HN11 | 120.0° | 120.0° |
| C7 | N1 | HN12 | 120.0° | 120.0° |
| HN11 | N1 | HN12 | 120.0° | 120.0° |
| O2 | C2 | C3 | 110.4° | 109.5° |
| O2 | C2 | H2 | 108.2° | 109.6° |
| C2 | O2 | HO2 | 109.5° | 114.0° |
| C3 | C2 | H2 | 109.2° | 109.5° |
| C2 | C3 | O3 | 110.3° | 109.5° |
| C2 | C3 | C4 | 110.8° | 109.0° |
| C2 | C3 | H3 | 108.0° | 109.5° |
| O3 | C3 | C4 | 109.4° | 109.6° |
| O3 | C3 | H3 | 109.4° | 109.5° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| C4 | C3 | H3 | 108.9° | 109.6° |
| C3 | C4 | O4 | 109.6° | 109.5° |
| C3 | C4 | H4 | 108.8° | 109.5° |
| O4 | C4 | H4 | 109.4° | 109.5° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O6 | C6 | C5 | H61 | 120.0° | 120.0° |
| O6 | C6 | C5 | H62 | 120.0° | 120.0° |
| O6 | C6 | H61 | H62 | 119.6° | 120.0° |
| O6 | C6 | C5 | O5 | 69.4° | 65.0° |
| O6 | C6 | C5 | C4 | 51.4° | 175.1° |
| O6 | C6 | C5 | H5 | 170.6° | 55.0° |
| HO6 | O6 | C6 | C5 | 180.0° | 180.0° |
| HO6 | O6 | C6 | H61 | 60.0° | 60.0° |
| HO6 | O6 | C6 | H62 | 60.0° | 60.0° |
| C5 | C6 | H61 | H62 | 119.6° | 120.0° |
| C6 | C5 | O5 | C4 | 121.7° | 119.9° |
| C6 | C5 | O5 | H5 | 119.1° | 120.0° |
| C6 | C5 | C4 | H5 | 119.1° | 120.0° |
| C6 | C5 | O5 | C1 | 176.9° | 178.8° |
| C6 | C5 | C4 | C3 | 174.9° | 177.6° |
| C6 | C5 | C4 | O4 | 63.8° | 62.5° |
| C6 | C5 | C4 | H4 | 55.7° | 57.6° |
| H61 | C6 | C5 | O5 | 170.6° | 55.0° |
| H61 | C6 | C5 | C4 | 68.6° | 64.9° |
| H61 | C6 | C5 | H5 | 50.6° | 175.0° |
| H62 | C6 | C5 | O5 | 50.6° | 175.0° |
| H62 | C6 | C5 | C4 | 171.4° | 55.1° |
| H62 | C6 | C5 | H5 | 69.4° | 65.0° |
| O5 | C5 | C4 | H5 | 120.0° | 120.0° |
| C5 | O5 | C1 | O1 | 56.2° | 58.8° |
| C5 | O5 | C1 | C7 | 175.1° | 178.8° |
| C5 | O5 | C1 | C2 | 63.8° | 61.2° |
| O5 | C5 | C4 | C3 | 54.0° | 57.7° |
| O5 | C5 | C4 | O4 | 175.3° | 177.5° |
| O5 | C5 | C4 | H4 | 65.2° | 62.3° |
| C4 | C5 | O5 | C1 | 61.4° | 61.2° |
| C5 | C4 | C3 | C2 | 52.4° | 57.0° |
| C5 | C4 | C3 | O3 | 174.2° | 176.9° |
| C5 | C4 | C3 | O4 | 121.6° | 119.9° |
| C5 | C4 | C3 | H4 | 118.8° | 120.0° |
| C5 | C4 | C3 | H3 | 66.3° | 62.9° |
| C5 | C4 | O4 | H4 | 118.8° | 120.2° |
| C5 | C4 | O4 | HO4 | 180.0° | 60.1° |
| H5 | C5 | O5 | C1 | 57.8° | 58.8° |
| H5 | C5 | C4 | C3 | 66.1° | 62.4° |
| H5 | C5 | C4 | O4 | 55.3° | 57.5° |
| H5 | C5 | C4 | H4 | 174.8° | 177.7° |
| O5 | C1 | O1 | C7 | 119.4° | 120.1° |
| O5 | C1 | O1 | C2 | 119.6° | 119.9° |
| O5 | C1 | C7 | C2 | 119.7° | 120.0° |
| O5 | C1 | O1 | HO1 | 111.4° | 60.0° |
| O5 | C1 | C7 | O7 | 102.9° | 115.0° |
| O5 | C1 | C7 | N1 | 68.3° | 65.0° |
| O5 | C1 | C2 | O2 | 179.7° | 177.5° |
| O5 | C1 | C2 | C3 | 58.1° | 57.6° |
| O5 | C1 | C2 | H2 | 61.4° | 62.3° |
| O1 | C1 | C7 | C2 | 120.0° | 120.0° |
| O1 | C1 | C7 | O7 | 17.4° | 5.1° |
| O1 | C1 | C7 | N1 | 171.5° | 174.9° |
| O1 | C1 | C2 | O2 | 59.0° | 57.5° |
| O1 | C1 | C2 | C3 | 62.6° | 62.4° |
| O1 | C1 | C2 | H2 | 177.9° | 177.7° |
| C7 | C1 | O1 | HO1 | 8.0° | 60.0° |
| C1 | C7 | O7 | N1 | 170.8° | 180.0° |
| C1 | C7 | N1 | HN11 | 170.7° | 0.0° |
| C1 | C7 | N1 | HN12 | 9.2° | 180.0° |
| C7 | C1 | C2 | O2 | 60.4° | 62.5° |
| C7 | C1 | C2 | C3 | 178.1° | 177.6° |
| C7 | C1 | C2 | H2 | 58.5° | 57.7° |
| C2 | C1 | O1 | HO1 | 129.0° | 180.0° |
| C2 | C1 | C7 | O7 | 137.4° | 125.0° |
| C2 | C1 | C7 | N1 | 51.5° | 55.0° |
| C1 | C2 | O2 | C3 | 120.9° | 119.7° |
| C1 | C2 | O2 | H2 | 119.6° | 120.1° |
| C1 | C2 | C3 | H2 | 119.6° | 119.9° |
| C1 | C2 | O2 | HO2 | 180.0° | 60.0° |
| C1 | C2 | C3 | O3 | 175.5° | 176.8° |
| C1 | C2 | C3 | C4 | 54.2° | 57.0° |
| C1 | C2 | C3 | H3 | 65.0° | 63.0° |
| O7 | C7 | N1 | HN11 | 0.0° | 180.0° |
| O7 | C7 | N1 | HN12 | 180.0° | 0.0° |
| C7 | N1 | HN11 | HN12 | 179.9° | 179.9° |
| O2 | C2 | C3 | H2 | 118.9° | 120.2° |
| O2 | C2 | C3 | O3 | 63.0° | 63.2° |
| O2 | C2 | C3 | C4 | 175.7° | 176.9° |
| O2 | C2 | C3 | H3 | 56.5° | 57.0° |
| C3 | C2 | O2 | HO2 | 59.1° | 179.7° |
| C2 | C3 | O3 | C4 | 122.1° | 119.6° |
| C2 | C3 | O3 | H3 | 118.7° | 120.2° |
| C2 | C3 | C4 | H3 | 118.7° | 119.9° |
| C2 | C3 | O3 | HO3 | 180.0° | 59.9° |
| C2 | C3 | C4 | O4 | 174.0° | 176.9° |
| C2 | C3 | C4 | H4 | 66.4° | 63.0° |
| H2 | C2 | O2 | HO2 | 60.4° | 60.2° |
| H2 | C2 | C3 | O3 | 55.9° | 57.0° |
| H2 | C2 | C3 | C4 | 65.4° | 62.9° |
| H2 | C2 | C3 | H3 | 175.4° | 177.1° |
| O3 | C3 | C4 | H3 | 119.6° | 120.2° |
| O3 | C3 | C4 | O4 | 64.2° | 63.2° |
| O3 | C3 | C4 | H4 | 55.3° | 56.9° |
| C4 | C3 | O3 | HO3 | 57.9° | 179.5° |
| C3 | C4 | O4 | H4 | 119.2° | 120.1° |
| C3 | C4 | O4 | HO4 | 58.0° | 179.7° |
| H3 | C3 | O3 | HO3 | 61.3° | 60.3° |
| H3 | C3 | C4 | O4 | 55.4° | 57.0° |
| H3 | C3 | C4 | H4 | 174.9° | 177.1° |
| H4 | C4 | O4 | HO4 | 61.2° | 60.1° |
