3L5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAE | PBB | doub | 1.48Å | 1.55Å | |
| OAF | PBB | sing | 1.61Å | 1.56Å | |
| OAC | PBB | sing | 1.61Å | 1.49Å | |
| PBB | CAP | sing | 1.82Å | 1.82Å | |
| N2 | C2 | sing | 1.37Å | 1.45Å | |
| C2 | N1 | doub | 1.32Å | 1.35Å | |
| C2 | N3 | sing | 1.36Å | 1.35Å | |
| N1 | C6 | sing | 1.34Å | 1.36Å | |
| N3 | C4 | sing | 1.37Å | 1.39Å | |
| C6 | O6 | doub | 1.22Å | 1.38Å | |
| C6 | C5 | sing | 1.47Å | 1.43Å | |
| C4 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | N9 | sing | 1.36Å | 1.40Å | Aromatic |
| C5 | N7 | sing | 1.35Å | 1.40Å | Aromatic |
| CAP | CAK | sing | 1.53Å | 1.51Å | |
| CAK | OAU | sing | 1.43Å | 1.40Å | |
| N9 | CAO | sing | 1.46Å | 1.47Å | |
| N9 | C8 | sing | 1.36Å | 1.36Å | Aromatic |
| N7 | C8 | doub | 1.30Å | 1.36Å | Aromatic |
| CAO | CAM | sing | 1.53Å | 1.50Å | |
| OAU | CAJ | sing | 1.43Å | 1.40Å | |
| CAM | NAZ | sing | 1.47Å | 1.45Å | |
| NAZ | CAN | sing | 1.47Å | 1.48Å | |
| NAZ | CAL | sing | 1.47Å | 1.48Å | |
| CAJ | CAL | sing | 1.53Å | 1.51Å | |
| CAN | CAQ | sing | 1.53Å | 1.51Å | |
| OAD | PBC | doub | 1.48Å | 1.49Å | |
| CAQ | PBC | sing | 1.82Å | 1.83Å | |
| PBC | OAG | sing | 1.61Å | 1.56Å | |
| PBC | OAH | sing | 1.61Å | 1.55Å | |
| OAF | H1 | sing | 0.97Å | 0.95Å | |
| OAC | H2 | sing | 0.97Å | 0.95Å | |
| CAP | H3 | sing | 1.09Å | 1.10Å | |
| CAP | H4 | sing | 1.09Å | 1.10Å | |
| CAK | H5 | sing | 1.09Å | 1.10Å | |
| CAK | H6 | sing | 1.09Å | 1.10Å | |
| CAJ | H7 | sing | 1.09Å | 1.10Å | |
| CAJ | H8 | sing | 1.09Å | 1.10Å | |
| CAL | H9 | sing | 1.09Å | 1.10Å | |
| CAL | H10 | sing | 1.09Å | 1.10Å | |
| CAN | H12 | sing | 1.09Å | 1.10Å | |
| CAN | H13 | sing | 1.09Å | 1.10Å | |
| CAQ | H14 | sing | 1.09Å | 1.10Å | |
| CAQ | H15 | sing | 1.09Å | 1.10Å | |
| OAG | H16 | sing | 0.97Å | 0.95Å | |
| OAH | H17 | sing | 0.97Å | 0.95Å | |
| CAM | H18 | sing | 1.09Å | 1.10Å | |
| CAM | H19 | sing | 1.09Å | 1.10Å | |
| CAO | H20 | sing | 1.09Å | 1.10Å | |
| CAO | H21 | sing | 1.09Å | 1.10Å | |
| N3 | H22 | sing | 0.97Å | 1.00Å | |
| N2 | H23 | sing | 0.97Å | 1.00Å | |
| N2 | H24 | sing | 0.97Å | 1.00Å | |
| C8 | H25 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAE | PBB | OAF | 109.5° | 109.5° |
| OAE | PBB | OAC | 109.8° | 109.5° |
| OAE | PBB | CAP | 109.0° | 109.5° |
| OAF | PBB | OAC | 109.9° | 109.5° |
| OAF | PBB | CAP | 108.6° | 109.4° |
| PBB | OAF | H1 | 109.5° | 114.0° |
| OAC | PBB | CAP | 110.0° | 109.4° |
| PBB | OAC | H2 | 109.5° | 114.0° |
| PBB | CAP | CAK | 116.2° | 109.4° |
| PBB | CAP | H3 | 107.8° | 109.4° |
| PBB | CAP | H4 | 107.8° | 109.5° |
| N2 | C2 | N1 | 119.0° | 118.7° |
| N2 | C2 | N3 | 119.8° | 118.7° |
| C2 | N2 | H23 | 120.0° | 120.0° |
| C2 | N2 | H24 | 120.0° | 120.0° |
| N1 | C2 | N3 | 121.2° | 122.6° |
| C2 | N1 | C6 | 122.5° | 121.3° |
| C2 | N3 | C4 | 119.9° | 120.5° |
| C2 | N3 | H22 | 120.1° | 119.7° |
| N1 | C6 | O6 | 120.4° | 120.7° |
| N1 | C6 | C5 | 117.7° | 118.6° |
| N3 | C4 | C5 | 119.4° | 118.9° |
| N3 | C4 | N9 | 133.7° | 134.7° |
| C4 | N3 | H22 | 120.0° | 119.7° |
| O6 | C6 | C5 | 121.9° | 120.7° |
| C6 | C5 | C4 | 119.3° | 118.1° |
| C6 | C5 | N7 | 134.1° | 134.5° |
| C5 | C4 | N9 | 106.8° | 106.4° |
| C4 | C5 | N7 | 106.6° | 107.4° |
| C4 | N9 | CAO | 124.3° | 126.3° |
| C4 | N9 | C8 | 109.1° | 107.6° |
| C5 | N7 | C8 | 109.3° | 109.1° |
| CAP | CAK | OAU | 115.7° | 109.4° |
| CAK | CAP | H3 | 107.8° | 109.5° |
| CAK | CAP | H4 | 107.8° | 109.4° |
| CAP | CAK | H5 | 107.9° | 109.5° |
| CAP | CAK | H6 | 107.9° | 109.5° |
| CAK | OAU | CAJ | 120.9° | 114.0° |
| OAU | CAK | H5 | 107.9° | 109.5° |
| OAU | CAK | H6 | 107.9° | 109.4° |
| CAO | N9 | C8 | 126.6° | 126.2° |
| N9 | CAO | CAM | 114.2° | 109.5° |
| N9 | CAO | H20 | 108.3° | 109.5° |
| N9 | CAO | H21 | 108.3° | 109.5° |
| N9 | C8 | N7 | 108.2° | 109.5° |
| N9 | C8 | H25 | 125.9° | 125.3° |
| N7 | C8 | H25 | 125.9° | 125.2° |
| CAO | CAM | NAZ | 116.3° | 109.5° |
| CAO | CAM | H18 | 107.8° | 109.5° |
| CAO | CAM | H19 | 107.7° | 109.5° |
| CAM | CAO | H20 | 108.3° | 109.4° |
| CAM | CAO | H21 | 108.3° | 109.4° |
| OAU | CAJ | CAL | 110.5° | 109.4° |
| OAU | CAJ | H7 | 109.2° | 109.5° |
| OAU | CAJ | H8 | 109.2° | 109.5° |
| CAM | NAZ | CAN | 111.0° | 111.0° |
| CAM | NAZ | CAL | 110.4° | 111.0° |
| NAZ | CAM | H18 | 107.7° | 109.4° |
| NAZ | CAM | H19 | 107.8° | 109.4° |
| CAN | NAZ | CAL | 112.3° | 111.1° |
| NAZ | CAN | CAQ | 118.2° | 109.5° |
| NAZ | CAN | H12 | 107.2° | 109.5° |
| NAZ | CAN | H13 | 107.2° | 109.5° |
| NAZ | CAL | CAJ | 110.0° | 109.5° |
| NAZ | CAL | H9 | 109.3° | 109.4° |
| NAZ | CAL | H10 | 109.4° | 109.5° |
| CAL | CAJ | H7 | 109.2° | 109.5° |
| CAL | CAJ | H8 | 109.2° | 109.5° |
| CAJ | CAL | H9 | 109.4° | 109.5° |
| CAJ | CAL | H10 | 109.3° | 109.5° |
| CAN | CAQ | PBC | 115.0° | 109.5° |
| CAQ | CAN | H12 | 107.3° | 109.4° |
| CAQ | CAN | H13 | 107.3° | 109.5° |
| CAN | CAQ | H14 | 108.1° | 109.4° |
| CAN | CAQ | H15 | 108.1° | 109.5° |
| OAD | PBC | CAQ | 109.0° | 109.5° |
| OAD | PBC | OAG | 109.4° | 109.5° |
| OAD | PBC | OAH | 110.1° | 109.4° |
| CAQ | PBC | OAG | 109.1° | 109.5° |
| CAQ | PBC | OAH | 109.1° | 109.4° |
| PBC | CAQ | H14 | 108.1° | 109.5° |
| PBC | CAQ | H15 | 108.1° | 109.5° |
| OAG | PBC | OAH | 110.0° | 109.5° |
| PBC | OAG | H16 | 109.5° | 114.0° |
| PBC | OAH | H17 | 109.5° | 114.0° |
| H3 | CAP | H4 | 109.5° | 109.5° |
| H5 | CAK | H6 | 109.5° | 109.5° |
| H7 | CAJ | H8 | 109.4° | 109.4° |
| H9 | CAL | H10 | 109.5° | 109.5° |
| H12 | CAN | H13 | 109.4° | 109.5° |
| H14 | CAQ | H15 | 109.5° | 109.5° |
| H18 | CAM | H19 | 109.4° | 109.5° |
| H20 | CAO | H21 | 109.4° | 109.5° |
| H23 | N2 | H24 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAE | PBB | OAF | OAC | 120.7° | 120.0° |
| OAE | PBB | OAF | CAP | 119.0° | 120.0° |
| OAE | PBB | OAC | CAP | 120.0° | 120.1° |
| OAE | PBB | CAP | CAK | 61.6° | 55.0° |
| OAE | PBB | OAF | H1 | 0.0° | 60.0° |
| OAE | PBB | OAC | H2 | 0.0° | 180.0° |
| OAE | PBB | CAP | H3 | 59.4° | 65.0° |
| OAE | PBB | CAP | H4 | 177.4° | 175.0° |
| OAF | PBB | OAC | CAP | 119.5° | 119.9° |
| OAF | PBB | CAP | CAK | 57.7° | 175.0° |
| OAF | PBB | OAC | H2 | 120.5° | 60.0° |
| OAF | PBB | CAP | H3 | 178.7° | 55.0° |
| OAF | PBB | CAP | H4 | 63.3° | 65.0° |
| OAC | PBB | CAP | CAK | 177.9° | 65.0° |
| OAC | PBB | OAF | H1 | 120.7° | 60.0° |
| OAC | PBB | CAP | H3 | 61.1° | 175.0° |
| OAC | PBB | CAP | H4 | 57.0° | 54.9° |
| PBB | CAP | CAK | H3 | 121.0° | 120.0° |
| PBB | CAP | CAK | H4 | 121.0° | 120.0° |
| PBB | CAP | CAK | OAU | 148.0° | 179.9° |
| CAP | PBB | OAF | H1 | 118.9° | 180.0° |
| CAP | PBB | OAC | H2 | 120.0° | 60.0° |
| PBB | CAP | H3 | H4 | 116.9° | 120.0° |
| PBB | CAP | CAK | H5 | 91.0° | 60.0° |
| PBB | CAP | CAK | H6 | 27.1° | 60.0° |
| N2 | C2 | N1 | N3 | 179.9° | 180.0° |
| N2 | C2 | N1 | C6 | 179.8° | 180.0° |
| N2 | C2 | N3 | C4 | 179.8° | 179.9° |
| N2 | C2 | N3 | H22 | 0.2° | 0.0° |
| C2 | N2 | H23 | H24 | 180.0° | 180.0° |
| N1 | C2 | N3 | C4 | 0.1° | 0.0° |
| C2 | N1 | C6 | O6 | 180.0° | 180.0° |
| C2 | N1 | C6 | C5 | 0.1° | 0.0° |
| N1 | C2 | N3 | H22 | 179.9° | 180.0° |
| N1 | C2 | N2 | H23 | 0.0° | 0.1° |
| N1 | C2 | N2 | H24 | 180.0° | 180.0° |
| N3 | C2 | N1 | C6 | 0.1° | 0.0° |
| C2 | N3 | C4 | H22 | 180.0° | 180.0° |
| C2 | N3 | C4 | C5 | 0.2° | 0.0° |
| C2 | N3 | C4 | N9 | 179.5° | 180.0° |
| N3 | C2 | N2 | H23 | 179.9° | 180.0° |
| N3 | C2 | N2 | H24 | 0.1° | 0.0° |
| N1 | C6 | O6 | C5 | 179.9° | 180.0° |
| N1 | C6 | C5 | C4 | 0.2° | 0.0° |
| N1 | C6 | C5 | N7 | 179.8° | 180.0° |
| N3 | C4 | C5 | C6 | 0.2° | 0.0° |
| N3 | C4 | C5 | N9 | 179.5° | 180.0° |
| N3 | C4 | C5 | N7 | 179.8° | 180.0° |
| N3 | C4 | N9 | CAO | 1.2° | 0.1° |
| N3 | C4 | N9 | C8 | 179.9° | 179.8° |
| O6 | C6 | C5 | C4 | 180.0° | 180.0° |
| O6 | C6 | C5 | N7 | 0.1° | 0.0° |
| C6 | C5 | C4 | N7 | 180.0° | 180.0° |
| C6 | C5 | C4 | N9 | 179.7° | 180.0° |
| C6 | C5 | N7 | C8 | 180.0° | 179.7° |
| C5 | C4 | N9 | CAO | 179.3° | 180.0° |
| C5 | C4 | N9 | C8 | 0.5° | 0.2° |
| C4 | C5 | N7 | C8 | 0.1° | 0.3° |
| C5 | C4 | N3 | H22 | 179.8° | 180.0° |
| N9 | C4 | C5 | N7 | 0.2° | 0.0° |
| C4 | N9 | CAO | C8 | 178.6° | 179.7° |
| C4 | N9 | C8 | N7 | 0.5° | 0.4° |
| C4 | N9 | CAO | CAM | 73.1° | 85.3° |
| C4 | N9 | CAO | H20 | 166.2° | 34.7° |
| C4 | N9 | CAO | H21 | 47.6° | 154.7° |
| N9 | C4 | N3 | H22 | 0.4° | 0.0° |
| C4 | N9 | C8 | H25 | 179.5° | 179.8° |
| C5 | N7 | C8 | N9 | 0.3° | 0.4° |
| C5 | N7 | C8 | H25 | 179.6° | 179.7° |
| CAP | CAK | OAU | H5 | 120.9° | 120.0° |
| CAP | CAK | OAU | H6 | 120.9° | 119.9° |
| CAP | CAK | OAU | CAJ | 100.2° | 180.0° |
| CAK | CAP | H3 | H4 | 116.9° | 120.0° |
| CAP | CAK | H5 | H6 | 117.1° | 120.0° |
| CAK | OAU | CAJ | CAL | 161.4° | 180.0° |
| OAU | CAK | CAP | H3 | 27.1° | 60.0° |
| OAU | CAK | CAP | H4 | 91.0° | 60.1° |
| OAU | CAK | H5 | H6 | 117.2° | 120.0° |
| CAK | OAU | CAJ | H7 | 78.4° | 59.9° |
| CAK | OAU | CAJ | H8 | 41.3° | 60.0° |
| CAO | N9 | C8 | N7 | 179.3° | 179.9° |
| N9 | CAO | CAM | H20 | 120.7° | 120.0° |
| N9 | CAO | CAM | H21 | 120.7° | 120.0° |
| N9 | CAO | CAM | NAZ | 153.9° | 174.8° |
| N9 | CAO | CAM | H18 | 85.1° | 54.8° |
| N9 | CAO | CAM | H19 | 32.9° | 65.2° |
| N9 | CAO | H20 | H21 | 117.9° | 120.1° |
| CAO | N9 | C8 | H25 | 0.7° | 0.0° |
| N9 | C8 | N7 | H25 | 180.0° | 179.8° |
| C8 | N9 | CAO | CAM | 105.5° | 95.0° |
| C8 | N9 | CAO | H20 | 15.2° | 145.0° |
| C8 | N9 | CAO | H21 | 133.8° | 25.0° |
| CAO | CAM | NAZ | H18 | 121.0° | 120.0° |
| CAO | CAM | NAZ | H19 | 121.0° | 120.0° |
| CAO | CAM | NAZ | CAN | 66.2° | 164.5° |
| CAO | CAM | NAZ | CAL | 168.7° | 71.5° |
| CAO | CAM | H18 | H19 | 116.9° | 120.0° |
| CAM | CAO | H20 | H21 | 117.8° | 119.9° |
| OAU | CAJ | CAL | NAZ | 8.2° | 65.1° |
| OAU | CAJ | CAL | H7 | 120.2° | 120.0° |
| OAU | CAJ | CAL | H8 | 120.2° | 120.0° |
| CAJ | OAU | CAK | H5 | 20.8° | 60.0° |
| CAJ | OAU | CAK | H6 | 139.0° | 60.1° |
| OAU | CAJ | H7 | H8 | 119.6° | 120.0° |
| OAU | CAJ | CAL | H9 | 128.3° | 175.0° |
| OAU | CAJ | CAL | H10 | 111.8° | 55.0° |
| CAM | NAZ | CAN | CAL | 124.1° | 124.0° |
| CAM | NAZ | CAL | CAJ | 100.3° | 170.0° |
| CAM | NAZ | CAN | CAQ | 86.3° | 72.2° |
| CAM | NAZ | CAL | H9 | 19.7° | 70.1° |
| CAM | NAZ | CAL | H10 | 139.6° | 49.9° |
| CAM | NAZ | CAN | H12 | 35.0° | 167.8° |
| CAM | NAZ | CAN | H13 | 152.4° | 47.8° |
| NAZ | CAM | H18 | H19 | 116.9° | 119.9° |
| NAZ | CAM | CAO | H20 | 33.2° | 65.2° |
| NAZ | CAM | CAO | H21 | 85.3° | 54.7° |
| CAN | NAZ | CAL | CAJ | 135.2° | 66.0° |
| NAZ | CAN | CAQ | H12 | 121.2° | 120.0° |
| NAZ | CAN | CAQ | H13 | 121.3° | 120.0° |
| NAZ | CAN | CAQ | PBC | 170.5° | 179.6° |
| CAN | NAZ | CAL | H9 | 104.7° | 54.0° |
| CAN | NAZ | CAL | H10 | 15.2° | 173.9° |
| NAZ | CAN | H12 | H13 | 116.0° | 120.0° |
| NAZ | CAN | CAQ | H14 | 49.7° | 59.7° |
| NAZ | CAN | CAQ | H15 | 68.7° | 60.3° |
| CAN | NAZ | CAM | H18 | 172.8° | 44.5° |
| CAN | NAZ | CAM | H19 | 54.8° | 75.4° |
| NAZ | CAL | CAJ | H9 | 120.1° | 119.9° |
| NAZ | CAL | CAJ | H10 | 120.1° | 120.1° |
| CAL | NAZ | CAN | CAQ | 37.8° | 163.8° |
| NAZ | CAL | CAJ | H7 | 128.4° | 55.0° |
| NAZ | CAL | CAJ | H8 | 111.9° | 174.9° |
| NAZ | CAL | H9 | H10 | 119.8° | 120.0° |
| CAL | NAZ | CAN | H12 | 159.1° | 43.8° |
| CAL | NAZ | CAN | H13 | 83.5° | 76.2° |
| CAL | NAZ | CAM | H18 | 47.7° | 168.5° |
| CAL | NAZ | CAM | H19 | 70.3° | 48.6° |
| CAL | CAJ | H7 | H8 | 119.5° | 120.0° |
| CAJ | CAL | H9 | H10 | 119.8° | 120.0° |
| CAN | CAQ | PBC | OAD | 45.4° | 54.9° |
| CAN | CAQ | PBC | H14 | 120.8° | 120.0° |
| CAN | CAQ | PBC | H15 | 120.8° | 120.0° |
| CAN | CAQ | PBC | OAG | 74.1° | 175.0° |
| CAN | CAQ | PBC | OAH | 165.7° | 65.0° |
| CAQ | CAN | H12 | H13 | 116.1° | 120.0° |
| CAN | CAQ | H14 | H15 | 117.5° | 120.0° |
| OAD | PBC | CAQ | OAG | 119.5° | 120.1° |
| OAD | PBC | CAQ | OAH | 120.3° | 119.9° |
| OAD | PBC | OAG | OAH | 121.1° | 120.0° |
| OAD | PBC | CAQ | H14 | 166.2° | 65.0° |
| OAD | PBC | CAQ | H15 | 75.4° | 175.0° |
| OAD | PBC | OAG | H16 | 0.0° | 60.0° |
| OAD | PBC | OAH | H17 | 0.0° | 180.0° |
| CAQ | PBC | OAG | OAH | 119.7° | 120.0° |
| PBC | CAQ | CAN | H12 | 68.3° | 60.4° |
| PBC | CAQ | CAN | H13 | 49.2° | 59.6° |
| PBC | CAQ | H14 | H15 | 117.5° | 120.0° |
| CAQ | PBC | OAG | H16 | 119.3° | 179.9° |
| CAQ | PBC | OAH | H17 | 119.6° | 60.0° |
| OAG | PBC | CAQ | H14 | 46.7° | 55.1° |
| OAG | PBC | CAQ | H15 | 165.1° | 65.0° |
| OAG | PBC | OAH | H17 | 120.7° | 60.0° |
| OAH | PBC | CAQ | H14 | 73.5° | 175.0° |
| OAH | PBC | CAQ | H15 | 44.9° | 55.0° |
| OAH | PBC | OAG | H16 | 121.1° | 60.0° |
| H3 | CAP | CAK | H5 | 148.0° | 180.0° |
| H3 | CAP | CAK | H6 | 93.8° | 59.9° |
| H4 | CAP | CAK | H5 | 29.9° | 59.9° |
| H4 | CAP | CAK | H6 | 148.1° | 180.0° |
| H7 | CAJ | CAL | H9 | 111.5° | 65.0° |
| H7 | CAJ | CAL | H10 | 8.4° | 175.0° |
| H8 | CAJ | CAL | H9 | 8.1° | 55.0° |
| H8 | CAJ | CAL | H10 | 128.0° | 65.0° |
| H12 | CAN | CAQ | H14 | 170.9° | 179.7° |
| H12 | CAN | CAQ | H15 | 52.5° | 59.7° |
| H13 | CAN | CAQ | H14 | 71.6° | 60.4° |
| H13 | CAN | CAQ | H15 | 170.0° | 179.6° |
| H18 | CAM | CAO | H20 | 154.2° | 174.8° |
| H18 | CAM | CAO | H21 | 35.7° | 65.2° |
| H19 | CAM | CAO | H20 | 87.8° | 54.8° |
| H19 | CAM | CAO | H21 | 153.7° | 174.8° |
