3L4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAC | PBA | doub | 1.48Å | 1.51Å | |
| OAF | PBA | sing | 1.61Å | 1.55Å | |
| OAE | PBA | sing | 1.61Å | 1.57Å | |
| PBA | CAO | sing | 1.81Å | 1.83Å | |
| CAO | CAM | doub | 1.32Å | 1.48Å | |
| CAM | NAY | sing | 1.39Å | 1.51Å | |
| NAY | CAK | sing | 1.47Å | 1.42Å | |
| NAY | CAL | sing | 1.46Å | 1.52Å | |
| C8 | N7 | doub | 1.30Å | 1.33Å | Aromatic |
| C8 | N9 | sing | 1.37Å | 1.35Å | Aromatic |
| CAK | CAJ | sing | 1.53Å | 1.54Å | |
| CAN | CAL | sing | 1.53Å | 1.53Å | |
| CAN | N9 | sing | 1.47Å | 1.41Å | |
| N7 | C5 | sing | 1.36Å | 1.39Å | Aromatic |
| CAJ | OAT | sing | 1.43Å | 1.38Å | |
| N9 | C4 | sing | 1.37Å | 1.38Å | Aromatic |
| C5 | C4 | doub | 1.40Å | 1.36Å | Aromatic |
| C5 | C6 | sing | 1.41Å | 1.42Å | |
| C4 | N3 | sing | 1.34Å | 1.39Å | |
| OAT | CAP | sing | 1.43Å | 1.39Å | |
| CAP | PBB | sing | 1.82Å | 1.86Å | |
| O6 | C6 | doub | 1.22Å | 1.39Å | |
| C6 | N1 | sing | 1.35Å | 1.35Å | |
| N3 | C2 | doub | 1.31Å | 1.33Å | |
| N1 | C2 | sing | 1.36Å | 1.34Å | |
| C2 | N2 | sing | 1.37Å | 1.44Å | |
| PBB | OAD | doub | 1.48Å | 1.46Å | |
| PBB | OAG | sing | 1.61Å | 1.55Å | |
| PBB | OAH | sing | 1.61Å | 1.57Å | |
| OAG | H1 | sing | 0.97Å | 0.95Å | |
| OAH | H2 | sing | 0.97Å | 0.95Å | |
| CAP | H3 | sing | 1.09Å | 1.10Å | |
| CAP | H4 | sing | 1.09Å | 1.10Å | |
| CAJ | H5 | sing | 1.09Å | 1.10Å | |
| CAJ | H6 | sing | 1.09Å | 1.10Å | |
| CAK | H7 | sing | 1.09Å | 1.10Å | |
| CAK | H8 | sing | 1.09Å | 1.10Å | |
| CAM | H9 | sing | 1.08Å | 1.08Å | |
| CAO | H10 | sing | 1.08Å | 1.08Å | |
| OAE | H11 | sing | 0.97Å | 0.95Å | |
| OAF | H12 | sing | 0.97Å | 0.95Å | |
| CAL | H13 | sing | 1.09Å | 1.10Å | |
| CAL | H14 | sing | 1.09Å | 1.10Å | |
| CAN | H15 | sing | 1.09Å | 1.10Å | |
| CAN | H16 | sing | 1.09Å | 1.10Å | |
| N2 | H17 | sing | 0.97Å | 1.00Å | |
| N2 | H18 | sing | 0.97Å | 1.00Å | |
| N1 | H19 | sing | 0.97Å | 1.00Å | |
| C8 | H20 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAC | PBA | OAF | 112.0° | 109.5° |
| OAC | PBA | OAE | 107.0° | 109.5° |
| OAC | PBA | CAO | 108.4° | 109.5° |
| OAF | PBA | OAE | 108.6° | 109.5° |
| OAF | PBA | CAO | 108.4° | 109.5° |
| PBA | OAF | H12 | 109.5° | 114.0° |
| OAE | PBA | CAO | 112.5° | 109.5° |
| PBA | OAE | H11 | 109.5° | 114.0° |
| PBA | CAO | CAM | 116.7° | 119.9° |
| PBA | CAO | H10 | 121.7° | 120.0° |
| CAO | CAM | NAY | 120.9° | 119.9° |
| CAO | CAM | H9 | 119.6° | 120.0° |
| CAM | CAO | H10 | 121.7° | 120.0° |
| CAM | NAY | CAK | 112.6° | 120.0° |
| CAM | NAY | CAL | 109.8° | 120.0° |
| NAY | CAM | H9 | 119.5° | 120.0° |
| CAK | NAY | CAL | 109.2° | 120.0° |
| NAY | CAK | CAJ | 116.2° | 109.5° |
| NAY | CAK | H7 | 107.8° | 109.5° |
| NAY | CAK | H8 | 107.7° | 109.5° |
| NAY | CAL | CAN | 113.8° | 109.5° |
| NAY | CAL | H13 | 108.4° | 109.5° |
| NAY | CAL | H14 | 108.4° | 109.4° |
| N7 | C8 | N9 | 108.4° | 109.8° |
| C8 | N7 | C5 | 108.6° | 109.3° |
| N7 | C8 | H20 | 125.8° | 125.1° |
| C8 | N9 | CAN | 126.1° | 126.2° |
| C8 | N9 | C4 | 109.0° | 107.5° |
| N9 | C8 | H20 | 125.8° | 125.2° |
| CAK | CAJ | OAT | 119.8° | 109.5° |
| CAK | CAJ | H5 | 106.8° | 109.5° |
| CAK | CAJ | H6 | 106.8° | 109.5° |
| CAJ | CAK | H7 | 107.8° | 109.5° |
| CAJ | CAK | H8 | 107.8° | 109.5° |
| CAL | CAN | N9 | 117.7° | 109.5° |
| CAN | CAL | H13 | 108.4° | 109.5° |
| CAN | CAL | H14 | 108.4° | 109.5° |
| CAL | CAN | H15 | 107.4° | 109.5° |
| CAL | CAN | H16 | 107.4° | 109.4° |
| CAN | N9 | C4 | 124.8° | 126.3° |
| N9 | CAN | H15 | 107.4° | 109.5° |
| N9 | CAN | H16 | 107.4° | 109.5° |
| N7 | C5 | C4 | 107.3° | 107.3° |
| N7 | C5 | C6 | 133.9° | 134.2° |
| CAJ | OAT | CAP | 115.5° | 114.0° |
| OAT | CAJ | H5 | 106.8° | 109.5° |
| OAT | CAJ | H6 | 106.8° | 109.4° |
| N9 | C4 | C5 | 106.7° | 106.1° |
| N9 | C4 | N3 | 133.5° | 134.2° |
| C4 | C5 | C6 | 118.7° | 118.5° |
| C5 | C4 | N3 | 119.9° | 119.7° |
| C5 | C6 | O6 | 120.9° | 120.8° |
| C5 | C6 | N1 | 118.3° | 118.4° |
| C4 | N3 | C2 | 120.4° | 121.1° |
| OAT | CAP | PBB | 117.8° | 109.5° |
| OAT | CAP | H3 | 107.3° | 109.5° |
| OAT | CAP | H4 | 107.4° | 109.4° |
| CAP | PBB | OAD | 107.3° | 109.5° |
| CAP | PBB | OAG | 109.3° | 109.5° |
| CAP | PBB | OAH | 107.8° | 109.5° |
| PBB | CAP | H3 | 107.4° | 109.5° |
| PBB | CAP | H4 | 107.3° | 109.5° |
| O6 | C6 | N1 | 120.8° | 120.8° |
| C6 | N1 | C2 | 122.2° | 120.3° |
| C6 | N1 | H19 | 118.9° | 119.8° |
| N3 | C2 | N1 | 120.5° | 122.0° |
| N3 | C2 | N2 | 119.8° | 119.1° |
| N1 | C2 | N2 | 119.7° | 119.0° |
| C2 | N1 | H19 | 118.9° | 119.9° |
| C2 | N2 | H17 | 120.0° | 119.9° |
| C2 | N2 | H18 | 120.0° | 120.1° |
| OAD | PBB | OAG | 109.0° | 109.5° |
| OAD | PBB | OAH | 110.8° | 109.5° |
| OAG | PBB | OAH | 112.5° | 109.4° |
| PBB | OAG | H1 | 109.5° | 114.0° |
| PBB | OAH | H2 | 109.5° | 114.0° |
| H3 | CAP | H4 | 109.4° | 109.5° |
| H5 | CAJ | H6 | 109.5° | 109.5° |
| H7 | CAK | H8 | 109.5° | 109.5° |
| H13 | CAL | H14 | 109.4° | 109.4° |
| H15 | CAN | H16 | 109.5° | 109.5° |
| H17 | N2 | H18 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAC | PBA | OAF | OAE | 117.9° | 120.0° |
| OAC | PBA | OAF | CAO | 119.5° | 120.0° |
| OAC | PBA | OAE | CAO | 118.9° | 120.0° |
| OAC | PBA | CAO | CAM | 56.8° | 120.1° |
| OAC | PBA | CAO | H10 | 123.2° | 60.0° |
| OAC | PBA | OAE | H11 | 0.0° | 179.9° |
| OAC | PBA | OAF | H12 | 0.0° | 60.0° |
| OAF | PBA | OAE | CAO | 120.0° | 120.0° |
| OAF | PBA | CAO | CAM | 64.9° | 120.0° |
| OAF | PBA | CAO | H10 | 115.0° | 60.0° |
| OAF | PBA | OAE | H11 | 121.1° | 59.9° |
| OAE | PBA | CAO | CAM | 174.9° | 0.0° |
| OAE | PBA | CAO | H10 | 5.1° | 180.0° |
| OAE | PBA | OAF | H12 | 117.9° | 60.0° |
| PBA | CAO | CAM | H10 | 180.0° | 180.0° |
| PBA | CAO | CAM | NAY | 161.6° | 180.0° |
| PBA | CAO | CAM | H9 | 18.4° | 0.1° |
| CAO | PBA | OAE | H11 | 118.9° | 60.1° |
| CAO | PBA | OAF | H12 | 119.5° | 180.0° |
| CAO | CAM | NAY | H9 | 180.0° | 179.9° |
| CAO | CAM | NAY | CAK | 56.7° | 0.0° |
| CAO | CAM | NAY | CAL | 65.2° | 180.0° |
| CAM | NAY | CAK | CAL | 122.3° | 180.0° |
| CAM | NAY | CAK | CAJ | 144.4° | 90.0° |
| CAM | NAY | CAL | CAN | 63.8° | 90.0° |
| CAM | NAY | CAK | H7 | 94.7° | 150.0° |
| CAM | NAY | CAK | H8 | 23.4° | 30.0° |
| NAY | CAM | CAO | H10 | 18.4° | 0.1° |
| CAM | NAY | CAL | H13 | 56.8° | 30.1° |
| CAM | NAY | CAL | H14 | 175.5° | 150.0° |
| NAY | CAK | CAJ | H7 | 121.0° | 120.0° |
| NAY | CAK | CAJ | H8 | 121.0° | 120.0° |
| CAK | NAY | CAL | CAN | 172.2° | 90.0° |
| NAY | CAK | CAJ | OAT | 70.2° | 65.0° |
| NAY | CAK | CAJ | H5 | 168.4° | 55.0° |
| NAY | CAK | CAJ | H6 | 51.3° | 175.0° |
| NAY | CAK | H7 | H8 | 116.9° | 120.0° |
| CAK | NAY | CAM | H9 | 123.3° | 180.0° |
| CAK | NAY | CAL | H13 | 67.1° | 149.9° |
| CAK | NAY | CAL | H14 | 51.6° | 30.0° |
| CAL | NAY | CAK | CAJ | 93.3° | 90.0° |
| NAY | CAL | CAN | H13 | 120.6° | 120.0° |
| NAY | CAL | CAN | H14 | 120.7° | 120.0° |
| NAY | CAL | CAN | N9 | 139.0° | 180.0° |
| CAL | NAY | CAK | H7 | 27.6° | 30.0° |
| CAL | NAY | CAK | H8 | 145.7° | 150.0° |
| CAL | NAY | CAM | H9 | 114.8° | 0.1° |
| NAY | CAL | H13 | H14 | 118.0° | 119.9° |
| NAY | CAL | CAN | H15 | 99.8° | 60.0° |
| NAY | CAL | CAN | H16 | 17.8° | 60.0° |
| N7 | C8 | N9 | H20 | 180.0° | 179.6° |
| N7 | C8 | N9 | CAN | 179.7° | 179.8° |
| N7 | C8 | N9 | C4 | 0.1° | 0.4° |
| C8 | N7 | C5 | C4 | 0.1° | 0.3° |
| C8 | N7 | C5 | C6 | 179.9° | 179.7° |
| C8 | N9 | CAN | CAL | 94.4° | 95.3° |
| C8 | N9 | CAN | C4 | 179.7° | 179.7° |
| N9 | C8 | N7 | C5 | 0.1° | 0.4° |
| C8 | N9 | C4 | C5 | 0.0° | 0.3° |
| C8 | N9 | C4 | N3 | 179.8° | 179.8° |
| C8 | N9 | CAN | H15 | 144.5° | 144.7° |
| C8 | N9 | CAN | H16 | 26.8° | 24.7° |
| CAK | CAJ | OAT | H5 | 121.5° | 120.0° |
| CAK | CAJ | OAT | H6 | 121.4° | 120.0° |
| CAK | CAJ | OAT | CAP | 161.7° | 180.0° |
| CAK | CAJ | H5 | H6 | 115.3° | 120.0° |
| CAJ | CAK | H7 | H8 | 117.0° | 120.1° |
| CAL | CAN | N9 | H15 | 121.2° | 120.0° |
| CAL | CAN | N9 | H16 | 121.2° | 120.0° |
| CAL | CAN | N9 | C4 | 85.9° | 85.0° |
| CAN | CAL | H13 | H14 | 118.0° | 120.0° |
| CAL | CAN | H15 | H16 | 116.3° | 119.9° |
| CAN | N9 | C4 | C5 | 179.8° | 180.0° |
| CAN | N9 | C4 | N3 | 0.5° | 0.0° |
| N9 | CAN | CAL | H13 | 18.3° | 60.0° |
| N9 | CAN | CAL | H14 | 100.3° | 60.0° |
| N9 | CAN | H15 | H16 | 116.3° | 120.1° |
| CAN | N9 | C8 | H20 | 0.3° | 0.2° |
| N7 | C5 | C4 | N9 | 0.1° | 0.0° |
| N7 | C5 | C4 | C6 | 180.0° | 180.0° |
| N7 | C5 | C4 | N3 | 179.9° | 180.0° |
| N7 | C5 | C6 | O6 | 0.4° | 0.1° |
| N7 | C5 | C6 | N1 | 180.0° | 179.9° |
| C5 | N7 | C8 | H20 | 179.8° | 180.0° |
| CAJ | OAT | CAP | PBB | 153.9° | 75.0° |
| CAJ | OAT | CAP | H3 | 32.7° | 45.0° |
| CAJ | OAT | CAP | H4 | 84.9° | 165.0° |
| OAT | CAJ | H5 | H6 | 115.3° | 120.0° |
| OAT | CAJ | CAK | H7 | 50.8° | 175.0° |
| OAT | CAJ | CAK | H8 | 168.9° | 55.0° |
| N9 | C4 | C5 | N3 | 179.8° | 180.0° |
| N9 | C4 | C5 | C6 | 179.9° | 180.0° |
| N9 | C4 | N3 | C2 | 179.7° | 180.0° |
| C4 | N9 | CAN | H15 | 35.3° | 35.0° |
| C4 | N9 | CAN | H16 | 152.9° | 155.0° |
| C4 | N9 | C8 | H20 | 179.9° | 180.0° |
| C4 | C5 | C6 | O6 | 179.5° | 180.0° |
| C4 | C5 | C6 | N1 | 0.1° | 0.0° |
| C5 | C4 | N3 | C2 | 0.1° | 0.1° |
| C6 | C5 | C4 | N3 | 0.2° | 0.0° |
| C5 | C6 | O6 | N1 | 179.6° | 180.0° |
| C5 | C6 | N1 | C2 | 0.2° | 0.0° |
| C5 | C6 | N1 | H19 | 179.8° | 180.0° |
| C4 | N3 | C2 | N1 | 0.4° | 0.0° |
| C4 | N3 | C2 | N2 | 179.6° | 179.9° |
| OAT | CAP | PBB | H3 | 121.2° | 120.0° |
| OAT | CAP | PBB | H4 | 121.2° | 120.0° |
| OAT | CAP | PBB | OAD | 57.2° | 60.0° |
| OAT | CAP | PBB | OAG | 60.8° | 60.0° |
| OAT | CAP | PBB | OAH | 176.6° | 180.0° |
| OAT | CAP | H3 | H4 | 116.2° | 119.9° |
| CAP | OAT | CAJ | H5 | 40.2° | 60.0° |
| CAP | OAT | CAJ | H6 | 76.9° | 60.0° |
| CAP | PBB | OAD | OAG | 118.2° | 120.0° |
| CAP | PBB | OAD | OAH | 117.5° | 120.0° |
| CAP | PBB | OAG | OAH | 119.8° | 120.0° |
| CAP | PBB | OAG | H1 | 117.0° | 60.0° |
| CAP | PBB | OAH | H2 | 117.2° | 180.0° |
| PBB | CAP | H3 | H4 | 116.2° | 120.0° |
| O6 | C6 | N1 | C2 | 179.9° | 179.9° |
| O6 | C6 | N1 | H19 | 0.1° | 0.1° |
| C6 | N1 | C2 | N3 | 0.5° | 0.0° |
| C6 | N1 | C2 | H19 | 180.0° | 180.0° |
| C6 | N1 | C2 | N2 | 179.5° | 180.0° |
| N3 | C2 | N1 | N2 | 180.0° | 180.0° |
| N3 | C2 | N2 | H17 | 0.0° | 0.0° |
| N3 | C2 | N2 | H18 | 180.0° | 180.0° |
| N3 | C2 | N1 | H19 | 179.5° | 180.0° |
| N1 | C2 | N2 | H17 | 180.0° | 179.9° |
| N1 | C2 | N2 | H18 | 0.1° | 0.0° |
| C2 | N2 | H17 | H18 | 180.0° | 179.9° |
| N2 | C2 | N1 | H19 | 0.5° | 0.0° |
| OAD | PBB | OAG | OAH | 123.2° | 120.0° |
| OAD | PBB | OAG | H1 | 0.0° | 180.0° |
| OAD | PBB | OAH | H2 | 0.0° | 60.0° |
| OAD | PBB | CAP | H3 | 178.4° | 180.0° |
| OAD | PBB | CAP | H4 | 64.0° | 60.0° |
| OAG | PBB | OAH | H2 | 122.3° | 60.0° |
| OAG | PBB | CAP | H3 | 60.4° | 60.0° |
| OAG | PBB | CAP | H4 | 178.0° | 180.0° |
| OAH | PBB | OAG | H1 | 123.3° | 60.0° |
| OAH | PBB | CAP | H3 | 62.2° | 60.0° |
| OAH | PBB | CAP | H4 | 55.4° | 60.1° |
| H5 | CAJ | CAK | H7 | 70.7° | 65.0° |
| H5 | CAJ | CAK | H8 | 47.4° | 175.0° |
| H6 | CAJ | CAK | H7 | 172.2° | 55.0° |
| H6 | CAJ | CAK | H8 | 69.7° | 65.0° |
| H9 | CAM | CAO | H10 | 161.6° | 180.0° |
| H13 | CAL | CAN | H15 | 139.5° | 180.0° |
| H13 | CAL | CAN | H16 | 102.8° | 60.1° |
| H14 | CAL | CAN | H15 | 20.8° | 60.0° |
| H14 | CAL | CAN | H16 | 138.5° | 180.0° |
