CBU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.55Å | |
| C1 | C6 | sing | 1.53Å | 1.54Å | |
| C1 | O1 | sing | 1.43Å | 1.42Å | |
| C2 | C3 | sing | 1.53Å | 1.46Å | |
| C2 | O2 | sing | 1.43Å | 1.48Å | |
| C3 | C4 | sing | 1.53Å | 1.55Å | |
| C3 | O3 | sing | 1.43Å | 1.48Å | |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| C4 | O4 | sing | 1.43Å | 1.40Å | |
| C5 | C6 | sing | 1.53Å | 1.60Å | |
| C5 | OXT | sing | 1.43Å | 1.47Å | |
| C6 | O6 | sing | 1.43Å | 1.38Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| O1 | HA | sing | 0.97Å | 0.95Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| O2 | HB | sing | 0.97Å | 0.95Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| O3 | HC | sing | 0.97Å | 0.95Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| O4 | HD | sing | 0.97Å | 0.95Å | |
| OXT | HOT | sing | 0.97Å | 0.95Å | |
| O6 | HE | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 107.3° | 109.5° |
| C2 | C1 | O1 | 107.4° | 109.5° |
| C1 | C2 | C3 | 112.5° | 109.5° |
| C1 | C2 | O2 | 112.5° | 109.5° |
| C2 | C1 | H1 | 113.3° | 109.5° |
| C1 | C2 | H2 | 104.2° | 109.5° |
| C6 | C1 | O1 | 112.6° | 109.5° |
| C1 | C6 | C5 | 109.6° | 109.5° |
| C1 | C6 | O6 | 111.6° | 109.5° |
| C6 | C1 | H1 | 108.2° | 109.5° |
| C1 | C6 | H6 | 107.7° | 109.4° |
| O1 | C1 | H1 | 108.1° | 109.4° |
| C1 | O1 | HA | 109.5° | 114.0° |
| C3 | C2 | O2 | 106.3° | 109.5° |
| C2 | C3 | C4 | 110.7° | 109.5° |
| C2 | C3 | O3 | 106.3° | 109.5° |
| C3 | C2 | H2 | 110.7° | 109.5° |
| C2 | C3 | H3 | 112.7° | 109.5° |
| O2 | C2 | H2 | 110.7° | 109.4° |
| C2 | O2 | HB | 109.5° | 114.0° |
| C4 | C3 | O3 | 114.5° | 109.5° |
| C3 | C4 | C5 | 110.3° | 109.5° |
| C3 | C4 | O4 | 106.7° | 109.5° |
| C4 | C3 | H3 | 104.1° | 109.5° |
| C3 | C4 | H4 | 110.7° | 109.5° |
| O3 | C3 | H3 | 108.7° | 109.4° |
| C3 | O3 | HC | 109.5° | 114.0° |
| C5 | C4 | O4 | 109.3° | 109.5° |
| C4 | C5 | C6 | 108.7° | 109.5° |
| C4 | C5 | OXT | 94.4° | 109.5° |
| C5 | C4 | H4 | 108.2° | 109.5° |
| C4 | C5 | H5 | 123.7° | 109.5° |
| O4 | C4 | H4 | 111.7° | 109.5° |
| C4 | O4 | HD | 109.5° | 114.0° |
| C6 | C5 | OXT | 120.9° | 109.5° |
| C5 | C6 | O6 | 108.6° | 109.5° |
| C5 | C6 | H6 | 110.7° | 109.5° |
| C6 | C5 | H5 | 98.8° | 109.5° |
| OXT | C5 | H5 | 112.2° | 109.5° |
| C5 | OXT | HOT | 109.5° | 114.0° |
| O6 | C6 | H6 | 108.6° | 109.5° |
| C6 | O6 | HE | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | O1 | 118.0° | 120.0° |
| C2 | C1 | C6 | H1 | 122.6° | 120.0° |
| C2 | C1 | O1 | H1 | 122.6° | 120.0° |
| C1 | C2 | C3 | O2 | 123.5° | 120.0° |
| C1 | C2 | C3 | H2 | 116.2° | 120.0° |
| C1 | C2 | O2 | H2 | 116.2° | 120.0° |
| C1 | C2 | C3 | C4 | 60.4° | 60.0° |
| C1 | C2 | C3 | O3 | 174.7° | 180.0° |
| C2 | C1 | C6 | C5 | 59.4° | 60.0° |
| C2 | C1 | C6 | O6 | 179.7° | 180.0° |
| C2 | C1 | C6 | H6 | 61.2° | 60.0° |
| C2 | C1 | O1 | HA | 70.6° | 180.0° |
| C1 | C2 | C3 | H3 | 55.7° | 60.0° |
| C1 | C2 | O2 | HB | 149.5° | 180.0° |
| C6 | C1 | O1 | H1 | 119.5° | 120.0° |
| C6 | C1 | C2 | C3 | 61.7° | 60.0° |
| C6 | C1 | C2 | O2 | 178.3° | 180.0° |
| C1 | C6 | C5 | C4 | 59.0° | 60.0° |
| C1 | C6 | C5 | O6 | 122.2° | 120.0° |
| C1 | C6 | C5 | H6 | 118.6° | 119.9° |
| C1 | C6 | C5 | OXT | 48.2° | 60.0° |
| C1 | C6 | O6 | H6 | 118.6° | 119.9° |
| C6 | C1 | C2 | H2 | 58.3° | 60.0° |
| C6 | C1 | O1 | HA | 47.3° | 59.9° |
| C1 | C6 | C5 | H5 | 170.8° | 180.0° |
| C1 | C6 | O6 | HE | 3.9° | 179.9° |
| O1 | C1 | C2 | C3 | 177.0° | 180.0° |
| O1 | C1 | C2 | O2 | 57.0° | 60.0° |
| O1 | C1 | C6 | C5 | 177.3° | 180.0° |
| O1 | C1 | C6 | O6 | 62.3° | 60.0° |
| O1 | C1 | C2 | H2 | 63.0° | 60.0° |
| O1 | C1 | C6 | H6 | 56.8° | 60.0° |
| C3 | C2 | O2 | H2 | 120.3° | 120.0° |
| C2 | C3 | C4 | O3 | 120.1° | 120.0° |
| C2 | C3 | C4 | H3 | 121.3° | 120.0° |
| C2 | C3 | O3 | H3 | 121.5° | 120.0° |
| C2 | C3 | C4 | C5 | 57.7° | 60.0° |
| C2 | C3 | C4 | O4 | 60.9° | 60.0° |
| C3 | C2 | C1 | H1 | 57.7° | 60.0° |
| C3 | C2 | O2 | HB | 87.0° | 60.0° |
| C2 | C3 | C4 | H4 | 177.4° | 180.0° |
| C2 | C3 | O3 | HC | 114.5° | 180.0° |
| O2 | C2 | C3 | C4 | 176.0° | 180.0° |
| O2 | C2 | C3 | O3 | 51.2° | 60.0° |
| O2 | C2 | C1 | H1 | 62.3° | 60.0° |
| O2 | C2 | C3 | H3 | 67.8° | 59.9° |
| C4 | C3 | O3 | H3 | 115.9° | 120.0° |
| C3 | C4 | C5 | O4 | 117.0° | 120.0° |
| C3 | C4 | C5 | H4 | 121.2° | 120.0° |
| C3 | C4 | O4 | H4 | 121.1° | 120.0° |
| C3 | C4 | C5 | C6 | 56.1° | 60.0° |
| C3 | C4 | C5 | OXT | 68.6° | 60.0° |
| C4 | C3 | C2 | H2 | 55.7° | 60.0° |
| C4 | C3 | O3 | HC | 8.0° | 60.0° |
| C3 | C4 | C5 | H5 | 171.0° | 180.0° |
| C3 | C4 | O4 | HD | 105.0° | 180.0° |
| O3 | C3 | C4 | C5 | 177.8° | 180.0° |
| O3 | C3 | C4 | O4 | 59.2° | 60.0° |
| O3 | C3 | C2 | H2 | 69.1° | 60.0° |
| O3 | C3 | C4 | H4 | 62.5° | 60.0° |
| C5 | C4 | O4 | H4 | 119.6° | 120.0° |
| C4 | C5 | C6 | OXT | 107.2° | 120.0° |
| C4 | C5 | C6 | H5 | 130.2° | 120.0° |
| C4 | C5 | OXT | H5 | 129.2° | 120.0° |
| C4 | C5 | C6 | O6 | 178.8° | 180.0° |
| C4 | C5 | C6 | H6 | 59.6° | 60.0° |
| C5 | C4 | C3 | H3 | 63.6° | 60.0° |
| C5 | C4 | O4 | HD | 135.7° | 60.0° |
| C4 | C5 | OXT | HOT | 133.3° | 180.0° |
| O4 | C4 | C5 | C6 | 60.9° | 60.0° |
| O4 | C4 | C5 | OXT | 174.4° | 180.0° |
| O4 | C4 | C3 | H3 | 177.8° | 179.9° |
| O4 | C4 | C5 | H5 | 53.9° | 60.0° |
| C6 | C5 | OXT | H5 | 115.9° | 120.0° |
| C5 | C6 | O6 | H6 | 120.5° | 120.0° |
| C5 | C6 | C1 | H1 | 63.3° | 60.0° |
| C6 | C5 | C4 | H4 | 177.3° | 180.0° |
| C6 | C5 | OXT | HOT | 18.4° | 60.0° |
| C5 | C6 | O6 | HE | 117.0° | 59.9° |
| OXT | C5 | C6 | O6 | 73.9° | 60.0° |
| OXT | C5 | C6 | H6 | 166.9° | 179.9° |
| OXT | C5 | C4 | H4 | 52.6° | 60.0° |
| O6 | C6 | C1 | H1 | 57.1° | 60.0° |
| O6 | C6 | C5 | H5 | 48.7° | 60.0° |
| H1 | C1 | C2 | H2 | 177.7° | 179.9° |
| H1 | C1 | C6 | H6 | 176.2° | 180.0° |
| H1 | C1 | O1 | HA | 166.8° | 60.1° |
| H2 | C2 | C3 | H3 | 171.9° | 179.9° |
| H2 | C2 | O2 | HB | 33.3° | 60.0° |
| H6 | C6 | C5 | H5 | 70.5° | 60.1° |
| H6 | C6 | O6 | HE | 122.5° | 60.1° |
| H3 | C3 | C4 | H4 | 56.1° | 60.0° |
| H3 | C3 | O3 | HC | 123.9° | 60.0° |
| H4 | C4 | C5 | H5 | 67.9° | 60.0° |
| H4 | C4 | O4 | HD | 16.1° | 60.0° |
| H5 | C5 | OXT | HOT | 97.5° | 60.0° |
