PRD_900096
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 | SAP | sing | 1.81Å | 1.81Å | |
| SAP | CAZ | sing | 1.81Å | 1.83Å | |
| CAZ | CAR | sing | 1.53Å | 1.51Å | |
| CAZ | CAX | sing | 1.53Å | 1.48Å | |
| CAX | CAT | sing | 1.53Å | 1.40Å | |
| CAX | OAG | sing | 1.43Å | 1.45Å | |
| CAT | OAC | sing | 1.43Å | 1.46Å | |
| CAT | CAQ | sing | 1.53Å | 1.51Å | |
| CAQ | OAB | sing | 1.43Å | 1.34Å | |
| CAQ | OAN | sing | 1.43Å | 1.47Å | |
| OAN | CAR | sing | 1.43Å | 1.40Å | |
| CAR | CAK | sing | 1.53Å | 1.52Å | |
| CAK | OAA | sing | 1.43Å | 1.39Å | |
| OAI | H1 | sing | 0.97Å | 0.95Å | |
| OAJ | H2 | sing | 0.97Å | 0.95Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| O4 | H7 | sing | 0.97Å | 0.95Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| O3 | H9 | sing | 0.97Å | 0.95Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| O2 | H11 | sing | 0.97Å | 0.95Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| CAZ | H13 | sing | 1.09Å | 1.10Å | |
| CAX | H14 | sing | 1.09Å | 1.10Å | |
| OAG | H15 | sing | 0.97Å | 0.95Å | |
| CAT | H16 | sing | 1.09Å | 1.10Å | |
| OAC | H17 | sing | 0.97Å | 0.95Å | |
| CAQ | H18 | sing | 1.09Å | 1.10Å | |
| OAB | H19 | sing | 0.97Å | 0.95Å | |
| CAR | H20 | sing | 1.09Å | 1.10Å | |
| CAK | H21 | sing | 1.09Å | 1.10Å | |
| CAK | H22 | sing | 1.09Å | 1.10Å | |
| OAA | H23 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAH | PBA | OAI | 108.9° | 109.4° |
| 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 | H1 | 109.5° | 114.0° |
| O6 | PBA | OAJ | 109.2° | 109.5° |
| PBA | O6 | C6 | 119.0° | 123.0° |
| PBA | OAJ | H2 | 109.5° | 114.0° |
| O6 | C6 | C5 | 115.4° | 109.5° |
| O6 | C6 | H3 | 108.0° | 109.5° |
| O6 | C6 | H4 | 108.0° | 109.5° |
| C6 | C5 | O5 | 110.2° | 109.5° |
| C6 | C5 | C4 | 110.4° | 109.5° |
| C5 | C6 | H3 | 107.9° | 109.5° |
| C5 | C6 | H4 | 108.0° | 109.5° |
| C6 | C5 | H5 | 106.0° | 109.4° |
| 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° | 109.2° |
| C4 | C5 | H5 | 105.7° | 109.5° |
| C5 | C4 | H6 | 106.0° | 109.5° |
| O5 | C1 | C2 | 111.2° | 109.4° |
| O5 | C1 | SAP | 111.0° | 109.5° |
| O5 | C1 | H12 | 109.4° | 109.5° |
| O4 | C4 | C3 | 110.6° | 109.5° |
| O4 | C4 | H6 | 107.2° | 109.5° |
| C4 | O4 | H7 | 109.5° | 114.0° |
| C4 | C3 | C2 | 114.3° | 109.0° |
| C4 | C3 | O3 | 107.0° | 109.6° |
| C3 | C4 | H6 | 107.4° | 109.6° |
| C4 | C3 | H8 | 108.9° | 109.5° |
| C2 | C3 | O3 | 109.9° | 109.5° |
| C3 | C2 | C1 | 112.2° | 109.2° |
| C3 | C2 | O2 | 112.0° | 109.5° |
| C2 | C3 | H8 | 108.8° | 109.5° |
| C3 | C2 | H10 | 108.4° | 109.6° |
| O3 | C3 | H8 | 107.8° | 109.6° |
| C3 | O3 | H9 | 109.5° | 114.0° |
| C1 | C2 | O2 | 108.8° | 109.5° |
| C2 | C1 | SAP | 112.1° | 109.5° |
| C1 | C2 | H10 | 107.1° | 109.5° |
| C2 | C1 | H12 | 107.9° | 109.5° |
| O2 | C2 | H10 | 108.1° | 109.5° |
| C2 | O2 | H11 | 109.5° | 114.0° |
| C1 | SAP | CAZ | 111.9° | 103.0° |
| SAP | C1 | H12 | 104.9° | 109.5° |
| SAP | CAZ | CAR | 111.6° | 109.5° |
| SAP | CAZ | CAX | 108.3° | 109.5° |
| SAP | CAZ | H13 | 105.5° | 109.6° |
| CAR | CAZ | CAX | 112.9° | 109.1° |
| CAZ | CAR | OAN | 113.4° | 109.4° |
| CAZ | CAR | CAK | 109.8° | 109.5° |
| CAR | CAZ | H13 | 108.9° | 109.5° |
| CAZ | CAR | H20 | 108.1° | 109.5° |
| CAZ | CAX | CAT | 113.6° | 109.0° |
| CAZ | CAX | OAG | 108.5° | 109.5° |
| CAX | CAZ | H13 | 109.3° | 109.6° |
| CAZ | CAX | H14 | 108.0° | 109.6° |
| CAT | CAX | OAG | 109.2° | 109.5° |
| CAX | CAT | OAC | 110.3° | 109.5° |
| CAX | CAT | CAQ | 112.4° | 109.1° |
| CAT | CAX | H14 | 109.1° | 109.6° |
| CAX | CAT | H16 | 109.0° | 109.5° |
| OAG | CAX | H14 | 108.4° | 109.6° |
| CAX | OAG | H15 | 109.5° | 113.9° |
| OAC | CAT | CAQ | 109.1° | 109.5° |
| OAC | CAT | H16 | 108.3° | 109.5° |
| CAT | OAC | H17 | 109.5° | 114.0° |
| CAT | CAQ | OAB | 108.8° | 109.5° |
| CAT | CAQ | OAN | 112.4° | 109.4° |
| CAQ | CAT | H16 | 107.7° | 109.6° |
| CAT | CAQ | H18 | 107.8° | 109.5° |
| OAB | CAQ | OAN | 109.6° | 109.4° |
| OAB | CAQ | H18 | 110.1° | 109.5° |
| CAQ | OAB | H19 | 109.5° | 114.0° |
| CAQ | OAN | CAR | 114.7° | 114.1° |
| OAN | CAQ | H18 | 108.2° | 109.5° |
| OAN | CAR | CAK | 107.9° | 109.5° |
| OAN | CAR | H20 | 109.5° | 109.4° |
| CAR | CAK | OAA | 118.8° | 109.5° |
| CAK | CAR | H20 | 108.0° | 109.5° |
| CAR | CAK | H21 | 107.1° | 109.5° |
| CAR | CAK | H22 | 107.1° | 109.5° |
| OAA | CAK | H21 | 107.1° | 109.4° |
| OAA | CAK | H22 | 107.1° | 109.5° |
| CAK | OAA | H23 | 109.5° | 114.0° |
| H3 | C6 | H4 | 109.5° | 109.5° |
| H21 | CAK | H22 | 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 | H1 | 0.0° | 60.0° |
| OAH | PBA | OAJ | H2 | 0.0° | 180.0° |
| OAI | PBA | O6 | OAJ | 120.7° | 120.0° |
| OAI | PBA | O6 | C6 | 167.6° | 175.0° |
| OAI | PBA | OAJ | H2 | 119.5° | 60.0° |
| PBA | O6 | C6 | C5 | 53.9° | 180.0° |
| O6 | PBA | OAI | H1 | 120.7° | 180.0° |
| O6 | PBA | OAJ | H2 | 121.0° | 60.0° |
| PBA | O6 | C6 | H3 | 66.9° | 60.0° |
| PBA | O6 | C6 | H4 | 174.8° | 60.0° |
| OAJ | PBA | O6 | C6 | 46.9° | 65.0° |
| OAJ | PBA | OAI | H1 | 119.5° | 60.0° |
| O6 | C6 | C5 | H3 | 120.9° | 120.0° |
| O6 | C6 | C5 | H4 | 120.9° | 120.0° |
| O6 | C6 | C5 | O5 | 97.1° | 65.0° |
| O6 | C6 | C5 | C4 | 132.7° | 175.1° |
| O6 | C6 | H3 | H4 | 117.3° | 120.0° |
| O6 | C6 | C5 | H5 | 18.7° | 55.0° |
| C6 | C5 | O5 | C4 | 126.8° | 120.0° |
| C6 | C5 | O5 | H5 | 114.9° | 120.0° |
| C6 | C5 | C4 | H5 | 114.2° | 120.0° |
| C6 | C5 | O5 | C1 | 90.5° | 58.8° |
| C6 | C5 | C4 | O4 | 25.5° | 57.6° |
| C6 | C5 | C4 | C3 | 100.2° | 62.4° |
| C5 | C6 | H3 | H4 | 117.3° | 120.0° |
| C6 | C5 | C4 | H6 | 140.1° | 177.7° |
| O5 | C5 | C4 | H5 | 119.1° | 120.0° |
| O5 | C5 | C4 | O4 | 152.2° | 177.5° |
| O5 | C5 | C4 | C3 | 26.6° | 57.6° |
| C5 | O5 | C1 | C2 | 51.5° | 61.2° |
| C5 | O5 | C1 | SAP | 177.1° | 178.8° |
| O5 | C5 | C6 | H3 | 142.1° | 175.0° |
| O5 | C5 | C6 | H4 | 23.8° | 55.0° |
| O5 | C5 | C4 | H6 | 93.2° | 62.4° |
| C5 | O5 | C1 | H12 | 67.6° | 58.8° |
| C4 | C5 | O5 | C1 | 36.4° | 61.1° |
| C5 | C4 | O4 | C3 | 129.4° | 119.7° |
| C5 | C4 | O4 | H6 | 113.8° | 120.1° |
| C5 | C4 | C3 | H6 | 119.0° | 119.9° |
| C5 | C4 | C3 | C2 | 33.6° | 56.9° |
| C5 | C4 | C3 | O3 | 155.5° | 176.8° |
| C4 | C5 | C6 | H3 | 11.8° | 55.1° |
| C4 | C5 | C6 | H4 | 106.4° | 64.9° |
| C5 | C4 | O4 | H7 | 180.0° | 180.0° |
| C5 | C4 | C3 | H8 | 88.3° | 62.9° |
| O5 | C1 | C2 | C3 | 58.3° | 57.6° |
| O5 | C1 | C2 | SAP | 124.9° | 120.0° |
| O5 | C1 | C2 | H12 | 120.0° | 120.0° |
| O5 | C1 | C2 | O2 | 177.2° | 177.5° |
| O5 | C1 | SAP | H12 | 118.1° | 120.0° |
| O5 | C1 | SAP | CAZ | 11.2° | 70.2° |
| C1 | O5 | C5 | H5 | 154.6° | 178.8° |
| O5 | C1 | C2 | H10 | 60.5° | 62.4° |
| O4 | C4 | C3 | H6 | 116.7° | 120.2° |
| O4 | C4 | C3 | C2 | 157.9° | 176.9° |
| O4 | C4 | C3 | O3 | 80.2° | 63.2° |
| O4 | C4 | C5 | H5 | 88.7° | 62.4° |
| O4 | C4 | C3 | H8 | 36.0° | 57.0° |
| C4 | C3 | C2 | O3 | 120.3° | 119.9° |
| C4 | C3 | C2 | H8 | 121.9° | 119.9° |
| C4 | C3 | O3 | H8 | 116.9° | 120.2° |
| C4 | C3 | C2 | C1 | 48.9° | 57.0° |
| C4 | C3 | C2 | O2 | 171.7° | 176.9° |
| C3 | C4 | C5 | H5 | 145.7° | 177.6° |
| C3 | C4 | O4 | H7 | 50.6° | 60.3° |
| C4 | C3 | O3 | H9 | 180.0° | 180.0° |
| C4 | C3 | C2 | H10 | 69.2° | 63.0° |
| C2 | C3 | O3 | H8 | 118.4° | 120.2° |
| C3 | C2 | C1 | O2 | 124.5° | 119.9° |
| C3 | C2 | C1 | H10 | 118.9° | 120.0° |
| C3 | C2 | O2 | H10 | 119.3° | 120.2° |
| C3 | C2 | C1 | SAP | 176.7° | 177.6° |
| C2 | C3 | C4 | H6 | 85.5° | 62.9° |
| C2 | C3 | O3 | H9 | 55.4° | 60.4° |
| C3 | C2 | O2 | H11 | 180.0° | 180.0° |
| C3 | C2 | C1 | H12 | 61.7° | 62.4° |
| O3 | C3 | C2 | C1 | 169.3° | 176.9° |
| O3 | C3 | C2 | O2 | 68.0° | 63.2° |
| O3 | C3 | C4 | H6 | 36.5° | 56.9° |
| O3 | C3 | C2 | H10 | 51.1° | 56.9° |
| C1 | C2 | O2 | H10 | 116.1° | 120.1° |
| C2 | C1 | SAP | H12 | 116.9° | 120.0° |
| C2 | C1 | SAP | CAZ | 113.8° | 169.9° |
| C1 | C2 | C3 | H8 | 72.9° | 62.9° |
| C1 | C2 | O2 | H11 | 55.4° | 60.3° |
| O2 | C2 | C1 | SAP | 52.3° | 62.5° |
| O2 | C2 | C3 | H8 | 49.8° | 57.0° |
| O2 | C2 | C1 | H12 | 62.8° | 57.5° |
| C1 | SAP | CAZ | CAR | 90.1° | 65.8° |
| C1 | SAP | CAZ | CAX | 145.0° | 53.8° |
| SAP | C1 | C2 | H10 | 64.4° | 57.6° |
| C1 | SAP | CAZ | H13 | 28.0° | 174.1° |
| SAP | CAZ | CAR | CAX | 122.3° | 119.9° |
| SAP | CAZ | CAR | H13 | 116.1° | 120.2° |
| SAP | CAZ | CAX | H13 | 114.5° | 120.2° |
| SAP | CAZ | CAX | CAT | 173.5° | 176.9° |
| SAP | CAZ | CAX | OAG | 64.9° | 63.3° |
| SAP | CAZ | CAR | OAN | 168.7° | 177.5° |
| SAP | CAZ | CAR | CAK | 70.5° | 62.5° |
| CAZ | SAP | C1 | H12 | 129.3° | 49.9° |
| SAP | CAZ | CAX | H14 | 52.4° | 57.0° |
| SAP | CAZ | CAR | H20 | 47.0° | 57.5° |
| CAR | CAZ | CAX | H13 | 121.4° | 119.9° |
| CAR | CAZ | CAX | CAT | 49.4° | 57.0° |
| CAR | CAZ | CAX | OAG | 171.0° | 176.8° |
| CAZ | CAR | OAN | CAQ | 47.3° | 61.2° |
| CAZ | CAR | OAN | CAK | 121.9° | 120.0° |
| CAZ | CAR | OAN | H20 | 120.8° | 120.0° |
| CAZ | CAR | CAK | H20 | 117.6° | 120.1° |
| CAZ | CAR | CAK | OAA | 144.7° | 175.0° |
| CAR | CAZ | CAX | H14 | 71.7° | 62.9° |
| CAZ | CAR | CAK | H21 | 23.3° | 55.0° |
| CAZ | CAR | CAK | H22 | 94.0° | 65.0° |
| CAZ | CAX | CAT | OAG | 121.2° | 119.8° |
| CAZ | CAX | CAT | H14 | 120.5° | 119.9° |
| CAZ | CAX | OAG | H14 | 117.0° | 120.2° |
| CAZ | CAX | CAT | OAC | 173.8° | 176.9° |
| CAZ | CAX | CAT | CAQ | 51.9° | 57.0° |
| CAX | CAZ | CAR | OAN | 46.4° | 57.6° |
| CAX | CAZ | CAR | CAK | 167.2° | 177.6° |
| CAZ | CAX | OAG | H15 | 180.0° | 180.0° |
| CAZ | CAX | CAT | H16 | 67.5° | 63.0° |
| CAX | CAZ | CAR | H20 | 75.3° | 62.4° |
| CAT | CAX | OAG | H14 | 118.7° | 120.2° |
| CAX | CAT | OAC | CAQ | 123.9° | 119.7° |
| CAX | CAT | OAC | H16 | 119.2° | 120.1° |
| CAX | CAT | CAQ | H16 | 120.1° | 119.9° |
| CAX | CAT | CAQ | OAB | 172.8° | 177.6° |
| CAX | CAT | CAQ | OAN | 51.3° | 57.7° |
| CAT | CAX | CAZ | H13 | 72.0° | 62.9° |
| CAT | CAX | OAG | H15 | 55.7° | 60.4° |
| CAX | CAT | OAC | H17 | 180.0° | 179.9° |
| CAX | CAT | CAQ | H18 | 67.9° | 62.4° |
| OAG | CAX | CAT | OAC | 65.0° | 63.3° |
| OAG | CAX | CAT | CAQ | 173.1° | 176.8° |
| OAG | CAX | CAZ | H13 | 49.6° | 56.9° |
| OAG | CAX | CAT | H16 | 53.7° | 56.8° |
| OAC | CAT | CAQ | H16 | 117.3° | 120.2° |
| OAC | CAT | CAQ | OAB | 64.6° | 62.6° |
| OAC | CAT | CAQ | OAN | 173.9° | 177.5° |
| OAC | CAT | CAX | H14 | 53.3° | 57.0° |
| OAC | CAT | CAQ | H18 | 54.8° | 57.5° |
| CAT | CAQ | OAB | OAN | 123.2° | 119.9° |
| CAT | CAQ | OAB | H18 | 117.9° | 120.1° |
| CAT | CAQ | OAN | H18 | 118.9° | 120.0° |
| CAT | CAQ | OAN | CAR | 49.5° | 61.2° |
| CAQ | CAT | CAX | H14 | 68.7° | 62.9° |
| CAQ | CAT | OAC | H17 | 56.1° | 60.3° |
| CAT | CAQ | OAB | H19 | 180.0° | 180.0° |
| OAB | CAQ | OAN | H18 | 120.0° | 120.1° |
| OAB | CAQ | OAN | CAR | 170.6° | 178.9° |
| OAB | CAQ | CAT | H16 | 52.7° | 57.6° |
| CAQ | OAN | CAR | CAK | 169.2° | 178.9° |
| OAN | CAQ | CAT | H16 | 68.8° | 62.3° |
| OAN | CAQ | OAB | H19 | 56.8° | 60.1° |
| CAQ | OAN | CAR | H20 | 73.5° | 58.8° |
| OAN | CAR | CAK | H20 | 118.3° | 120.0° |
| OAN | CAR | CAK | OAA | 91.3° | 65.1° |
| OAN | CAR | CAZ | H13 | 75.3° | 62.3° |
| CAR | OAN | CAQ | H18 | 69.3° | 58.8° |
| OAN | CAR | CAK | H21 | 147.4° | 175.0° |
| OAN | CAR | CAK | H22 | 30.1° | 55.0° |
| CAR | CAK | OAA | H21 | 121.3° | 120.0° |
| CAR | CAK | OAA | H22 | 121.3° | 120.0° |
| CAK | CAR | CAZ | H13 | 45.6° | 57.6° |
| CAR | CAK | H21 | H22 | 115.7° | 120.0° |
| CAR | CAK | OAA | H23 | 180.0° | 180.0° |
| OAA | CAK | CAR | H20 | 27.0° | 54.9° |
| OAA | CAK | H21 | H22 | 115.8° | 120.0° |
| H3 | C6 | C5 | H5 | 102.2° | 65.0° |
| H4 | C6 | C5 | H5 | 139.6° | 175.0° |
| H5 | C5 | C4 | H6 | 25.9° | 57.7° |
| H6 | C4 | O4 | H7 | 66.2° | 59.9° |
| H6 | C4 | C3 | H8 | 152.7° | 177.2° |
| H8 | C3 | O3 | H9 | 63.1° | 59.8° |
| H8 | C3 | C2 | H10 | 168.9° | 177.2° |
| H10 | C2 | O2 | H11 | 60.7° | 59.8° |
| H10 | C2 | C1 | H12 | 179.5° | 177.7° |
| H13 | CAZ | CAX | H14 | 166.8° | 177.2° |
| H13 | CAZ | CAR | H20 | 163.1° | 177.7° |
| H14 | CAX | OAG | H15 | 63.0° | 59.8° |
| H14 | CAX | CAT | H16 | 172.0° | 177.1° |
| H16 | CAT | OAC | H17 | 60.8° | 60.0° |
| H16 | CAT | CAQ | H18 | 172.1° | 177.7° |
| H18 | CAQ | OAB | H19 | 62.1° | 59.9° |
| H20 | CAR | CAK | H21 | 94.3° | 65.0° |
| H20 | CAR | CAK | H22 | 148.4° | 174.9° |
| H21 | CAK | OAA | H23 | 58.7° | 60.0° |
| H22 | CAK | OAA | H23 | 58.7° | 60.0° |
