RTG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAH | PBA | doub | 1.48Å | 1.51Å | |
| PBA | OAI | sing | 1.61Å | 1.52Å | |
| PBA | O6 | sing | 1.61Å | 1.58Å | |
| PBA | OAJ | sing | 1.61Å | 1.51Å | |
| O6 | C6 | sing | 1.43Å | 1.38Å | |
| C6 | C5 | sing | 1.53Å | 1.51Å | |
| C5 | O5 | sing | 1.43Å | 1.40Å | |
| C5 | C4 | sing | 1.53Å | 1.53Å | |
| O5 | C1 | sing | 1.43Å | 1.40Å | |
| C4 | O4 | sing | 1.43Å | 1.43Å | |
| C4 | C3 | sing | 1.53Å | 1.42Å | |
| C3 | C2 | sing | 1.53Å | 1.42Å | |
| C3 | O3 | sing | 1.43Å | 1.50Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C2 | O2 | sing | 1.43Å | 1.44Å | |
| C1 | O1 | sing | 1.43Å | 1.81Å | |
| OAI | H6 | sing | 0.97Å | 0.95Å | |
| OAJ | H7 | sing | 0.97Å | 0.95Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAH | PBA | OAI | 108.9° | 109.5° |
| OAH | PBA | O6 | 110.8° | 109.5° |
| OAH | PBA | OAJ | 108.7° | 109.5° |
| OAI | PBA | O6 | 108.6° | 109.5° |
| OAI | PBA | OAJ | 110.6° | 109.5° |
| PBA | OAI | H6 | 109.5° | 114.0° |
| O6 | PBA | OAJ | 109.2° | 109.4° |
| PBA | O6 | C6 | 119.0° | 123.0° |
| PBA | OAJ | H7 | 109.5° | 114.1° |
| O6 | C6 | C5 | 115.4° | 109.5° |
| O6 | C6 | H61 | 108.0° | 109.6° |
| O6 | C6 | H62 | 108.0° | 109.5° |
| C6 | C5 | O5 | 110.2° | 109.5° |
| C6 | C5 | C4 | 110.4° | 109.5° |
| C5 | C6 | H61 | 107.9° | 109.4° |
| C5 | C6 | H62 | 108.0° | 109.4° |
| C6 | C5 | H5 | 106.0° | 109.5° |
| O5 | C5 | C4 | 116.6° | 109.4° |
| C5 | O5 | C1 | 115.4° | 114.1° |
| O5 | C5 | H5 | 107.3° | 109.5° |
| C5 | C4 | O4 | 108.0° | 109.5° |
| C5 | C4 | C3 | 117.1° | 109.1° |
| C4 | C5 | H5 | 105.7° | 109.5° |
| C5 | C4 | H4 | 106.0° | 109.5° |
| O5 | C1 | C2 | 111.2° | 109.4° |
| O5 | C1 | O1 | 111.0° | 109.5° |
| O5 | C1 | H1 | 109.4° | 109.4° |
| O4 | C4 | C3 | 110.6° | 109.5° |
| O4 | C4 | H4 | 107.2° | 109.6° |
| C4 | O4 | HO4 | 109.5° | 114.0° |
| C4 | C3 | C2 | 114.3° | 109.0° |
| C4 | C3 | O3 | 107.0° | 109.5° |
| C3 | C4 | H4 | 107.4° | 109.5° |
| C4 | C3 | H3 | 108.9° | 109.5° |
| C2 | C3 | O3 | 109.9° | 109.6° |
| C3 | C2 | C1 | 112.2° | 109.1° |
| C3 | C2 | O2 | 112.0° | 109.5° |
| C2 | C3 | H3 | 108.8° | 109.5° |
| C3 | C2 | H2 | 108.4° | 109.5° |
| O3 | C3 | H3 | 107.8° | 109.7° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| C1 | C2 | O2 | 108.8° | 109.5° |
| C2 | C1 | O1 | 112.1° | 109.5° |
| C1 | C2 | H2 | 107.1° | 109.5° |
| C2 | C1 | H1 | 107.9° | 109.5° |
| O2 | C2 | H2 | 108.1° | 109.7° |
| C2 | O2 | HO2 | 109.5° | 114.0° |
| O1 | C1 | H1 | 104.9° | 109.5° |
| C1 | O1 | HO1 | 109.5° | 114.0° |
| H61 | C6 | H62 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAH | PBA | OAI | O6 | 120.8° | 120.0° |
| OAH | PBA | OAI | OAJ | 119.4° | 120.0° |
| OAH | PBA | O6 | OAJ | 119.7° | 120.0° |
| OAH | PBA | O6 | C6 | 72.8° | 55.0° |
| OAH | PBA | OAI | H6 | 0.0° | 60.0° |
| OAH | PBA | OAJ | H7 | 0.0° | 180.0° |
| OAI | PBA | O6 | OAJ | 120.7° | 120.0° |
| OAI | PBA | O6 | C6 | 167.6° | 175.0° |
| OAI | PBA | OAJ | H7 | 119.5° | 60.0° |
| PBA | O6 | C6 | C5 | 53.9° | 180.0° |
| O6 | PBA | OAI | H6 | 120.7° | 180.0° |
| O6 | PBA | OAJ | H7 | 121.0° | 60.0° |
| PBA | O6 | C6 | H61 | 66.9° | 60.0° |
| PBA | O6 | C6 | H62 | 174.8° | 60.1° |
| OAJ | PBA | O6 | C6 | 46.9° | 65.0° |
| OAJ | PBA | OAI | H6 | 119.5° | 60.0° |
| O6 | C6 | C5 | H61 | 120.9° | 120.1° |
| O6 | C6 | C5 | H62 | 120.9° | 120.0° |
| O6 | C6 | C5 | O5 | 97.1° | 65.0° |
| O6 | C6 | C5 | C4 | 132.7° | 175.1° |
| O6 | C6 | H61 | H62 | 117.3° | 120.1° |
| O6 | C6 | C5 | H5 | 18.7° | 55.0° |
| C6 | C5 | O5 | C4 | 126.8° | 119.9° |
| C6 | C5 | O5 | H5 | 114.9° | 120.0° |
| C6 | C5 | C4 | H5 | 114.2° | 120.0° |
| C6 | C5 | O5 | C1 | 90.5° | 178.9° |
| C6 | C5 | C4 | O4 | 25.5° | 57.7° |
| C6 | C5 | C4 | C3 | 100.2° | 177.6° |
| C5 | C6 | H61 | H62 | 117.3° | 119.9° |
| C6 | C5 | C4 | H4 | 140.1° | 62.5° |
| O5 | C5 | C4 | H5 | 119.1° | 120.0° |
| O5 | C5 | C4 | O4 | 152.2° | 62.3° |
| O5 | C5 | C4 | C3 | 26.6° | 57.6° |
| C5 | O5 | C1 | C2 | 51.5° | 61.2° |
| C5 | O5 | C1 | O1 | 177.1° | 58.8° |
| O5 | C5 | C6 | H61 | 142.1° | 174.9° |
| O5 | C5 | C6 | H62 | 23.8° | 55.0° |
| O5 | C5 | C4 | H4 | 93.2° | 177.5° |
| C5 | O5 | C1 | H1 | 67.6° | 178.8° |
| C4 | C5 | O5 | C1 | 36.4° | 61.2° |
| C5 | C4 | O4 | C3 | 129.4° | 119.7° |
| C5 | C4 | O4 | H4 | 113.8° | 120.2° |
| C5 | C4 | C3 | H4 | 119.0° | 119.9° |
| C5 | C4 | C3 | C2 | 33.6° | 57.0° |
| C5 | C4 | C3 | O3 | 155.5° | 62.9° |
| C4 | C5 | C6 | H61 | 11.8° | 55.0° |
| C4 | C5 | C6 | H62 | 106.4° | 64.9° |
| C5 | C4 | O4 | HO4 | 180.0° | 179.9° |
| C5 | C4 | C3 | H3 | 88.3° | 176.8° |
| O5 | C1 | C2 | C3 | 58.3° | 57.7° |
| O5 | C1 | C2 | O1 | 124.9° | 120.0° |
| O5 | C1 | C2 | H1 | 120.0° | 119.9° |
| O5 | C1 | C2 | O2 | 177.2° | 62.3° |
| O5 | C1 | O1 | H1 | 118.1° | 119.9° |
| C1 | O5 | C5 | H5 | 154.6° | 58.8° |
| O5 | C1 | C2 | H2 | 60.5° | 177.5° |
| O5 | C1 | O1 | HO1 | 180.0° | 60.0° |
| O4 | C4 | C3 | H4 | 116.7° | 120.2° |
| O4 | C4 | C3 | C2 | 157.9° | 62.9° |
| O4 | C4 | C3 | O3 | 80.2° | 177.2° |
| O4 | C4 | C5 | H5 | 88.7° | 177.7° |
| O4 | C4 | C3 | H3 | 36.0° | 56.9° |
| C4 | C3 | C2 | O3 | 120.3° | 119.9° |
| C4 | C3 | C2 | H3 | 121.9° | 119.8° |
| C4 | C3 | O3 | H3 | 116.9° | 120.2° |
| C4 | C3 | C2 | C1 | 48.9° | 57.0° |
| C4 | C3 | C2 | O2 | 171.7° | 62.9° |
| C3 | C4 | C5 | H5 | 145.7° | 62.4° |
| C3 | C4 | O4 | HO4 | 50.6° | 60.2° |
| C4 | C3 | O3 | HO3 | 180.0° | 179.9° |
| C4 | C3 | C2 | H2 | 69.2° | 176.8° |
| C2 | C3 | O3 | H3 | 118.4° | 120.2° |
| C3 | C2 | C1 | O2 | 124.5° | 119.9° |
| C3 | C2 | C1 | H2 | 118.9° | 119.8° |
| C3 | C2 | O2 | H2 | 119.3° | 120.2° |
| C3 | C2 | C1 | O1 | 176.7° | 62.4° |
| C2 | C3 | C4 | H4 | 85.5° | 176.9° |
| C2 | C3 | O3 | HO3 | 55.4° | 60.5° |
| C3 | C2 | O2 | HO2 | 180.0° | 180.0° |
| C3 | C2 | C1 | H1 | 61.7° | 177.6° |
| O3 | C3 | C2 | C1 | 169.3° | 62.8° |
| O3 | C3 | C2 | O2 | 68.0° | 177.3° |
| O3 | C3 | C4 | H4 | 36.5° | 57.1° |
| O3 | C3 | C2 | H2 | 51.1° | 57.0° |
| C1 | C2 | O2 | H2 | 116.1° | 120.1° |
| C2 | C1 | O1 | H1 | 116.9° | 120.1° |
| C1 | C2 | C3 | H3 | 72.9° | 176.9° |
| C1 | C2 | O2 | HO2 | 55.4° | 60.3° |
| C2 | C1 | O1 | HO1 | 55.0° | 179.9° |
| O2 | C2 | C1 | O1 | 52.3° | 177.7° |
| O2 | C2 | C3 | H3 | 49.8° | 57.0° |
| O2 | C2 | C1 | H1 | 62.8° | 57.7° |
| O1 | C1 | C2 | H2 | 64.4° | 57.5° |
| H61 | C6 | C5 | H5 | 102.2° | 65.0° |
| H62 | C6 | C5 | H5 | 139.6° | 175.0° |
| H5 | C5 | C4 | H4 | 25.9° | 57.5° |
| H4 | C4 | O4 | HO4 | 66.2° | 59.9° |
| H4 | C4 | C3 | H3 | 152.7° | 63.2° |
| H3 | C3 | O3 | HO3 | 63.1° | 59.7° |
| H3 | C3 | C2 | H2 | 168.9° | 63.3° |
| H2 | C2 | O2 | HO2 | 60.7° | 59.8° |
| H2 | C2 | C1 | H1 | 179.5° | 62.6° |
| H1 | C1 | O1 | HO1 | 61.9° | 60.0° |
