3QE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAD | PBB | doub | 1.48Å | 1.50Å | |
| CAL | CAJ | sing | 1.53Å | 1.55Å | |
| CAL | PBA | sing | 1.82Å | 1.81Å | |
| OAE | PBA | doub | 1.48Å | 1.50Å | |
| PBB | OAH | sing | 1.61Å | 1.50Å | |
| PBB | OAG | sing | 1.61Å | 1.51Å | |
| PBB | CAM | sing | 1.82Å | 1.84Å | |
| CAJ | OAS | sing | 1.43Å | 1.45Å | |
| OAS | CAN | sing | 1.43Å | 1.46Å | |
| PBA | OAF | sing | 1.61Å | 1.51Å | |
| PBA | OAC | sing | 1.61Å | 1.51Å | |
| CAK | CAM | sing | 1.53Å | 1.51Å | |
| CAK | OAT | sing | 1.43Å | 1.46Å | |
| OAT | CAY | sing | 1.43Å | 1.39Å | |
| CAN | CAY | sing | 1.53Å | 1.58Å | |
| CAO | CAY | sing | 1.53Å | 1.50Å | |
| CAO | N9 | sing | 1.46Å | 1.49Å | |
| N9 | C8 | sing | 1.36Å | 1.33Å | Aromatic |
| N9 | C4 | sing | 1.37Å | 1.37Å | Aromatic |
| C8 | N7 | doub | 1.30Å | 1.34Å | Aromatic |
| C4 | N3 | sing | 1.34Å | 1.38Å | |
| C4 | C5 | doub | 1.40Å | 1.40Å | Aromatic |
| N3 | C2 | doub | 1.31Å | 1.31Å | |
| N7 | C5 | sing | 1.35Å | 1.36Å | Aromatic |
| C5 | C6 | sing | 1.42Å | 1.42Å | |
| C2 | N2 | sing | 1.37Å | 1.44Å | |
| C2 | N1 | sing | 1.36Å | 1.33Å | |
| C6 | N1 | sing | 1.35Å | 1.36Å | |
| C6 | O6 | doub | 1.22Å | 1.42Å | |
| OAF | H1 | sing | 0.97Å | 0.95Å | |
| OAC | H2 | sing | 0.97Å | 0.95Å | |
| CAL | H3 | sing | 1.09Å | 1.10Å | |
| CAL | H4 | sing | 1.09Å | 1.10Å | |
| CAJ | H5 | sing | 1.09Å | 1.10Å | |
| CAJ | H6 | sing | 1.09Å | 1.10Å | |
| CAN | H7 | sing | 1.09Å | 1.10Å | |
| CAN | H8 | sing | 1.09Å | 1.10Å | |
| CAY | H9 | sing | 1.09Å | 1.10Å | |
| CAK | H10 | sing | 1.09Å | 1.10Å | |
| CAK | H11 | sing | 1.09Å | 1.10Å | |
| CAM | H12 | sing | 1.09Å | 1.10Å | |
| CAM | H13 | sing | 1.09Å | 1.10Å | |
| OAG | H14 | sing | 0.97Å | 0.95Å | |
| OAH | H15 | sing | 0.97Å | 0.95Å | |
| CAO | H16 | sing | 1.09Å | 1.10Å | |
| CAO | H17 | sing | 1.09Å | 1.10Å | |
| N2 | H18 | sing | 0.97Å | 1.00Å | |
| N2 | H19 | sing | 0.97Å | 1.00Å | |
| N1 | H20 | sing | 0.97Å | 1.00Å | |
| C8 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAD | PBB | OAH | 109.5° | 109.5° |
| OAD | PBB | OAG | 109.4° | 109.5° |
| OAD | PBB | CAM | 109.8° | 109.5° |
| CAJ | CAL | PBA | 111.5° | 109.5° |
| CAL | CAJ | OAS | 108.8° | 109.5° |
| CAJ | CAL | H3 | 109.0° | 109.5° |
| CAJ | CAL | H4 | 109.0° | 109.5° |
| CAL | CAJ | H5 | 109.6° | 109.5° |
| CAL | CAJ | H6 | 109.7° | 109.5° |
| CAL | PBA | OAE | 109.6° | 109.5° |
| CAL | PBA | OAF | 109.3° | 109.5° |
| CAL | PBA | OAC | 109.6° | 109.5° |
| PBA | CAL | H3 | 109.0° | 109.5° |
| PBA | CAL | H4 | 109.0° | 109.5° |
| OAE | PBA | OAF | 109.5° | 109.5° |
| OAE | PBA | OAC | 109.4° | 109.5° |
| OAH | PBB | OAG | 109.5° | 109.5° |
| OAH | PBB | CAM | 108.9° | 109.5° |
| PBB | OAH | H15 | 109.5° | 114.0° |
| OAG | PBB | CAM | 109.8° | 109.5° |
| PBB | OAG | H14 | 109.5° | 114.0° |
| PBB | CAM | CAK | 112.0° | 109.5° |
| PBB | CAM | H12 | 108.9° | 109.5° |
| PBB | CAM | H13 | 108.8° | 109.5° |
| CAJ | OAS | CAN | 113.9° | 114.0° |
| OAS | CAJ | H5 | 109.7° | 109.4° |
| OAS | CAJ | H6 | 109.7° | 109.5° |
| OAS | CAN | CAY | 108.4° | 109.5° |
| OAS | CAN | H7 | 109.8° | 109.5° |
| OAS | CAN | H8 | 109.8° | 109.5° |
| OAF | PBA | OAC | 109.5° | 109.4° |
| PBA | OAF | H1 | 109.5° | 114.0° |
| PBA | OAC | H2 | 109.5° | 114.0° |
| CAM | CAK | OAT | 108.0° | 109.5° |
| CAM | CAK | H10 | 109.8° | 109.5° |
| CAM | CAK | H11 | 109.8° | 109.5° |
| CAK | CAM | H12 | 108.8° | 109.5° |
| CAK | CAM | H13 | 108.9° | 109.5° |
| CAK | OAT | CAY | 113.7° | 114.0° |
| OAT | CAK | H10 | 109.9° | 109.4° |
| OAT | CAK | H11 | 109.8° | 109.5° |
| OAT | CAY | CAN | 109.6° | 109.5° |
| OAT | CAY | CAO | 109.2° | 109.5° |
| OAT | CAY | H9 | 110.6° | 109.5° |
| CAN | CAY | CAO | 110.4° | 109.5° |
| CAY | CAN | H7 | 109.7° | 109.5° |
| CAY | CAN | H8 | 109.7° | 109.5° |
| CAN | CAY | H9 | 108.0° | 109.5° |
| CAY | CAO | N9 | 109.9° | 109.5° |
| CAO | CAY | H9 | 109.0° | 109.4° |
| CAY | CAO | H16 | 109.4° | 109.4° |
| CAY | CAO | H17 | 109.3° | 109.5° |
| CAO | N9 | C8 | 125.7° | 126.3° |
| CAO | N9 | C4 | 125.3° | 126.2° |
| N9 | CAO | H16 | 109.4° | 109.5° |
| N9 | CAO | H17 | 109.4° | 109.4° |
| C8 | N9 | C4 | 109.0° | 107.5° |
| N9 | C8 | N7 | 109.0° | 109.8° |
| N9 | C8 | H21 | 125.5° | 125.0° |
| N9 | C4 | N3 | 135.5° | 134.2° |
| N9 | C4 | C5 | 106.5° | 106.1° |
| C8 | N7 | C5 | 109.3° | 109.3° |
| N7 | C8 | H21 | 125.5° | 125.1° |
| N3 | C4 | C5 | 118.0° | 119.7° |
| C4 | N3 | C2 | 121.5° | 121.1° |
| C4 | C5 | N7 | 106.2° | 107.3° |
| C4 | C5 | C6 | 118.9° | 118.6° |
| N3 | C2 | N2 | 119.1° | 119.1° |
| N3 | C2 | N1 | 122.0° | 121.9° |
| N7 | C5 | C6 | 134.9° | 134.1° |
| C5 | C6 | N1 | 118.1° | 118.3° |
| C5 | C6 | O6 | 121.3° | 120.8° |
| N2 | C2 | N1 | 118.9° | 119.1° |
| C2 | N2 | H18 | 120.0° | 120.0° |
| C2 | N2 | H19 | 120.0° | 120.0° |
| C2 | N1 | C6 | 121.6° | 120.4° |
| C2 | N1 | H20 | 119.2° | 119.8° |
| N1 | C6 | O6 | 120.5° | 120.9° |
| C6 | N1 | H20 | 119.2° | 119.8° |
| H3 | CAL | H4 | 109.5° | 109.5° |
| H5 | CAJ | H6 | 109.4° | 109.4° |
| H7 | CAN | H8 | 109.5° | 109.4° |
| H10 | CAK | H11 | 109.5° | 109.5° |
| H12 | CAM | H13 | 109.5° | 109.5° |
| H16 | CAO | H17 | 109.5° | 109.5° |
| H18 | N2 | H19 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAD | PBB | OAH | OAG | 119.9° | 120.0° |
| OAD | PBB | OAH | CAM | 120.0° | 120.0° |
| OAD | PBB | OAG | CAM | 120.5° | 120.0° |
| OAD | PBB | CAM | CAK | 62.8° | 55.0° |
| OAD | PBB | CAM | H12 | 176.8° | 65.0° |
| OAD | PBB | CAM | H13 | 57.6° | 175.0° |
| OAD | PBB | OAG | H14 | 0.0° | 60.0° |
| OAD | PBB | OAH | H15 | 0.0° | 180.0° |
| CAJ | CAL | PBA | H3 | 120.3° | 120.0° |
| CAJ | CAL | PBA | H4 | 120.3° | 120.0° |
| CAJ | CAL | PBA | OAE | 167.3° | 55.0° |
| CAL | CAJ | OAS | H5 | 119.9° | 120.0° |
| CAL | CAJ | OAS | H6 | 119.9° | 120.1° |
| CAL | CAJ | OAS | CAN | 81.1° | 180.0° |
| CAJ | CAL | PBA | OAF | 47.4° | 175.0° |
| CAJ | CAL | PBA | OAC | 72.6° | 65.0° |
| CAJ | CAL | H3 | H4 | 119.1° | 120.0° |
| CAL | CAJ | H5 | H6 | 120.3° | 120.0° |
| CAL | PBA | OAE | OAF | 119.8° | 120.0° |
| CAL | PBA | OAE | OAC | 120.2° | 120.0° |
| PBA | CAL | CAJ | OAS | 122.9° | 180.0° |
| CAL | PBA | OAF | OAC | 120.0° | 120.0° |
| CAL | PBA | OAF | H1 | 120.0° | 180.0° |
| CAL | PBA | OAC | H2 | 120.2° | 60.0° |
| PBA | CAL | H3 | H4 | 119.1° | 120.0° |
| PBA | CAL | CAJ | H5 | 3.0° | 60.0° |
| PBA | CAL | CAJ | H6 | 117.2° | 60.0° |
| OAE | PBA | OAF | OAC | 120.0° | 120.0° |
| OAE | PBA | OAF | H1 | 0.0° | 60.0° |
| OAE | PBA | OAC | H2 | 0.0° | 179.9° |
| OAE | PBA | CAL | H3 | 72.4° | 65.0° |
| OAE | PBA | CAL | H4 | 47.0° | 175.0° |
| OAH | PBB | OAG | CAM | 119.6° | 120.0° |
| OAH | PBB | CAM | CAK | 177.4° | 65.0° |
| OAH | PBB | CAM | H12 | 57.0° | 175.0° |
| OAH | PBB | CAM | H13 | 62.2° | 55.0° |
| OAH | PBB | OAG | H14 | 120.0° | 60.0° |
| OAG | PBB | CAM | CAK | 57.5° | 175.0° |
| OAG | PBB | CAM | H12 | 62.9° | 55.0° |
| OAG | PBB | CAM | H13 | 177.9° | 65.0° |
| OAG | PBB | OAH | H15 | 119.8° | 60.0° |
| PBB | CAM | CAK | H12 | 120.4° | 120.0° |
| PBB | CAM | CAK | H13 | 120.4° | 120.0° |
| PBB | CAM | CAK | OAT | 160.4° | 180.0° |
| PBB | CAM | CAK | H10 | 40.6° | 60.0° |
| PBB | CAM | CAK | H11 | 79.8° | 60.0° |
| PBB | CAM | H12 | H13 | 118.8° | 120.0° |
| CAM | PBB | OAG | H14 | 120.5° | 180.0° |
| CAM | PBB | OAH | H15 | 120.0° | 60.0° |
| CAJ | OAS | CAN | CAY | 168.9° | 180.0° |
| OAS | CAJ | CAL | H3 | 2.6° | 60.0° |
| OAS | CAJ | CAL | H4 | 116.8° | 60.0° |
| OAS | CAJ | H5 | H6 | 120.3° | 120.0° |
| CAJ | OAS | CAN | H7 | 71.3° | 60.0° |
| CAJ | OAS | CAN | H8 | 49.1° | 59.9° |
| OAS | CAN | CAY | OAT | 80.2° | 65.0° |
| OAS | CAN | CAY | H7 | 119.8° | 120.0° |
| OAS | CAN | CAY | H8 | 119.9° | 120.0° |
| OAS | CAN | CAY | CAO | 40.1° | 175.0° |
| CAN | OAS | CAJ | H5 | 38.8° | 60.0° |
| CAN | OAS | CAJ | H6 | 159.0° | 59.9° |
| OAS | CAN | H7 | H8 | 120.5° | 119.9° |
| OAS | CAN | CAY | H9 | 159.2° | 55.0° |
| OAF | PBA | OAC | H2 | 120.0° | 59.9° |
| OAF | PBA | CAL | H3 | 167.7° | 55.0° |
| OAF | PBA | CAL | H4 | 72.9° | 65.0° |
| OAC | PBA | OAF | H1 | 120.0° | 60.0° |
| OAC | PBA | CAL | H3 | 47.7° | 175.0° |
| OAC | PBA | CAL | H4 | 167.1° | 55.0° |
| CAM | CAK | OAT | H10 | 119.8° | 120.0° |
| CAM | CAK | OAT | H11 | 119.8° | 120.0° |
| CAM | CAK | OAT | CAY | 134.3° | 180.0° |
| CAM | CAK | H10 | H11 | 120.7° | 120.0° |
| CAK | CAM | H12 | H13 | 118.9° | 120.0° |
| CAK | OAT | CAY | CAN | 145.4° | 150.0° |
| CAK | OAT | CAY | CAO | 24.4° | 90.0° |
| CAK | OAT | CAY | H9 | 95.6° | 30.0° |
| OAT | CAK | H10 | H11 | 120.7° | 120.0° |
| OAT | CAK | CAM | H12 | 79.2° | 60.0° |
| OAT | CAK | CAM | H13 | 40.1° | 60.0° |
| OAT | CAY | CAN | CAO | 120.3° | 120.0° |
| OAT | CAY | CAN | H9 | 120.6° | 120.0° |
| OAT | CAY | CAO | H9 | 120.9° | 120.0° |
| OAT | CAY | CAO | N9 | 120.8° | 64.9° |
| OAT | CAY | CAN | H7 | 39.6° | 175.0° |
| OAT | CAY | CAN | H8 | 159.9° | 55.0° |
| CAY | OAT | CAK | H10 | 105.9° | 60.0° |
| CAY | OAT | CAK | H11 | 14.5° | 60.0° |
| OAT | CAY | CAO | H16 | 119.1° | 175.0° |
| OAT | CAY | CAO | H17 | 0.8° | 55.0° |
| CAN | CAY | CAO | H9 | 118.5° | 120.0° |
| CAN | CAY | CAO | N9 | 118.6° | 175.0° |
| CAY | CAN | H7 | H8 | 120.5° | 120.0° |
| CAN | CAY | CAO | H16 | 1.4° | 55.0° |
| CAN | CAY | CAO | H17 | 121.3° | 65.0° |
| CAY | CAO | N9 | H16 | 120.1° | 120.0° |
| CAY | CAO | N9 | H17 | 120.0° | 120.0° |
| CAY | CAO | N9 | C8 | 107.0° | 95.0° |
| CAY | CAO | N9 | C4 | 72.7° | 85.3° |
| CAO | CAY | CAN | H7 | 159.9° | 54.9° |
| CAO | CAY | CAN | H8 | 79.8° | 65.0° |
| CAY | CAO | H16 | H17 | 119.8° | 120.0° |
| CAO | N9 | C8 | C4 | 179.8° | 179.7° |
| CAO | N9 | C8 | N7 | 179.9° | 179.8° |
| CAO | N9 | C4 | N3 | 0.3° | 0.0° |
| CAO | N9 | C4 | C5 | 179.9° | 180.0° |
| N9 | CAO | CAY | H9 | 0.1° | 55.0° |
| N9 | CAO | H16 | H17 | 119.8° | 120.0° |
| CAO | N9 | C8 | H21 | 0.1° | 0.0° |
| N9 | C8 | N7 | H21 | 180.0° | 179.9° |
| C8 | N9 | C4 | N3 | 180.0° | 179.8° |
| C8 | N9 | C4 | C5 | 0.1° | 0.3° |
| N9 | C8 | N7 | C5 | 0.0° | 0.4° |
| C8 | N9 | CAO | H16 | 132.9° | 145.0° |
| C8 | N9 | CAO | H17 | 13.0° | 25.0° |
| C4 | N9 | C8 | N7 | 0.1° | 0.4° |
| N9 | C4 | N3 | C5 | 179.8° | 180.0° |
| N9 | C4 | N3 | C2 | 180.0° | 180.0° |
| N9 | C4 | C5 | N7 | 0.1° | 0.0° |
| N9 | C4 | C5 | C6 | 179.9° | 180.0° |
| C4 | N9 | CAO | H16 | 47.3° | 34.7° |
| C4 | N9 | CAO | H17 | 167.2° | 154.7° |
| C4 | N9 | C8 | H21 | 179.9° | 179.7° |
| C8 | N7 | C5 | C4 | 0.1° | 0.3° |
| C8 | N7 | C5 | C6 | 179.9° | 179.7° |
| N3 | C4 | C5 | N7 | 180.0° | 180.0° |
| N3 | C4 | C5 | C6 | 0.0° | 0.1° |
| C4 | N3 | C2 | N2 | 180.0° | 180.0° |
| C4 | N3 | C2 | N1 | 0.2° | 0.0° |
| C5 | C4 | N3 | C2 | 0.1° | 0.0° |
| C4 | C5 | N7 | C6 | 180.0° | 180.0° |
| C4 | C5 | C6 | N1 | 0.0° | 0.0° |
| C4 | C5 | C6 | O6 | 180.0° | 180.0° |
| N3 | C2 | N2 | N1 | 179.8° | 180.0° |
| N3 | C2 | N1 | C6 | 0.1° | 0.0° |
| N3 | C2 | N2 | H18 | 0.0° | 0.0° |
| N3 | C2 | N2 | H19 | 180.0° | 180.0° |
| N3 | C2 | N1 | H20 | 179.9° | 180.0° |
| N7 | C5 | C6 | N1 | 180.0° | 180.0° |
| N7 | C5 | C6 | O6 | 0.0° | 0.0° |
| C5 | N7 | C8 | H21 | 180.0° | 179.7° |
| C5 | C6 | N1 | C2 | 0.0° | 0.0° |
| C5 | C6 | N1 | O6 | 180.0° | 180.0° |
| C5 | C6 | N1 | H20 | 180.0° | 180.0° |
| N2 | C2 | N1 | C6 | 179.9° | 180.0° |
| C2 | N2 | H18 | H19 | 180.0° | 180.0° |
| N2 | C2 | N1 | H20 | 0.1° | 0.1° |
| C2 | N1 | C6 | H20 | 180.0° | 179.9° |
| C2 | N1 | C6 | O6 | 179.9° | 179.9° |
| N1 | C2 | N2 | H18 | 179.8° | 179.9° |
| N1 | C2 | N2 | H19 | 0.2° | 0.1° |
| O6 | C6 | N1 | H20 | 0.1° | 0.0° |
| H3 | CAL | CAJ | H5 | 117.3° | 180.0° |
| H3 | CAL | CAJ | H6 | 122.5° | 60.0° |
| H4 | CAL | CAJ | H5 | 123.3° | 60.0° |
| H4 | CAL | CAJ | H6 | 3.1° | 180.0° |
| H7 | CAN | CAY | H9 | 80.9° | 65.0° |
| H8 | CAN | CAY | H9 | 39.3° | 175.0° |
| H9 | CAY | CAO | H16 | 120.0° | 65.0° |
| H9 | CAY | CAO | H17 | 120.2° | 175.0° |
| H10 | CAK | CAM | H12 | 161.0° | 180.0° |
| H10 | CAK | CAM | H13 | 79.7° | 60.0° |
| H11 | CAK | CAM | H12 | 40.6° | 60.0° |
| H11 | CAK | CAM | H13 | 159.8° | 180.0° |
