3L3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR8 | C8 | sing | 1.89Å | 1.95Å | |
| OAH | PBD | doub | 1.48Å | 1.57Å | |
| OAE | PBC | doub | 1.48Å | 1.59Å | |
| C8 | N7 | doub | 1.30Å | 1.36Å | Aromatic |
| C8 | N9 | sing | 1.36Å | 1.36Å | Aromatic |
| N7 | C5 | sing | 1.36Å | 1.39Å | Aromatic |
| OAG | PBD | sing | 1.61Å | 1.55Å | |
| CAO | N9 | sing | 1.46Å | 1.47Å | |
| CAO | CAM | sing | 1.53Å | 1.54Å | |
| N9 | C4 | sing | 1.37Å | 1.38Å | Aromatic |
| CAN | NBA | sing | 1.39Å | 1.45Å | |
| CAN | CAQ | doub | 1.32Å | 1.53Å | |
| C5 | C4 | doub | 1.40Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.41Å | 1.44Å | |
| PBD | CAQ | sing | 1.81Å | 1.84Å | |
| PBD | OAD | sing | 1.61Å | 1.48Å | |
| C4 | N3 | sing | 1.34Å | 1.39Å | |
| OAF | PBC | sing | 1.61Å | 1.56Å | |
| PBC | CAP | sing | 1.81Å | 1.87Å | |
| PBC | OAC | sing | 1.61Å | 1.48Å | |
| O6 | C6 | doub | 1.22Å | 1.39Å | |
| C6 | N1 | sing | 1.35Å | 1.34Å | |
| NBA | CAM | sing | 1.46Å | 1.48Å | |
| NBA | CAL | sing | 1.47Å | 1.48Å | |
| N3 | C2 | doub | 1.31Å | 1.34Å | |
| CAP | CAK | doub | 1.32Å | 1.52Å | |
| N1 | C2 | sing | 1.36Å | 1.38Å | |
| C2 | N2 | sing | 1.37Å | 1.44Å | |
| CAL | CAJ | sing | 1.53Å | 1.54Å | |
| CAK | OAU | sing | 1.36Å | 1.40Å | |
| CAJ | OAU | sing | 1.43Å | 1.38Å | |
| OAF | H1 | sing | 0.97Å | 0.95Å | |
| OAC | H2 | sing | 0.97Å | 0.95Å | |
| CAP | H3 | sing | 1.08Å | 1.08Å | |
| CAK | H4 | sing | 1.08Å | 1.08Å | |
| CAJ | H5 | sing | 1.09Å | 1.10Å | |
| CAJ | H6 | sing | 1.09Å | 1.10Å | |
| CAL | H7 | sing | 1.09Å | 1.10Å | |
| CAL | H8 | sing | 1.09Å | 1.10Å | |
| CAN | H9 | sing | 1.08Å | 1.08Å | |
| CAQ | H10 | sing | 1.08Å | 1.08Å | |
| OAG | H11 | sing | 0.97Å | 0.95Å | |
| OAD | H12 | sing | 0.97Å | 0.95Å | |
| CAM | H13 | sing | 1.09Å | 1.10Å | |
| CAM | H14 | sing | 1.09Å | 1.10Å | |
| CAO | H15 | sing | 1.09Å | 1.10Å | |
| CAO | 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 |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR8 | C8 | N7 | 126.7° | 125.1° |
| BR8 | C8 | N9 | 124.1° | 125.1° |
| OAH | PBD | OAG | 109.6° | 109.5° |
| OAH | PBD | CAQ | 110.1° | 109.5° |
| OAH | PBD | OAD | 109.5° | 109.5° |
| OAE | PBC | OAF | 108.5° | 109.5° |
| OAE | PBC | CAP | 109.4° | 109.5° |
| OAE | PBC | OAC | 109.7° | 109.5° |
| N7 | C8 | N9 | 109.2° | 109.8° |
| C8 | N7 | C5 | 108.4° | 109.4° |
| C8 | N9 | CAO | 125.3° | 126.3° |
| C8 | N9 | C4 | 108.4° | 107.5° |
| N7 | C5 | C4 | 106.9° | 107.2° |
| N7 | C5 | C6 | 134.8° | 134.2° |
| OAG | PBD | CAQ | 109.5° | 109.4° |
| OAG | PBD | OAD | 109.5° | 109.5° |
| PBD | OAG | H11 | 109.5° | 114.0° |
| N9 | CAO | CAM | 115.7° | 109.5° |
| CAO | N9 | C4 | 126.3° | 126.3° |
| N9 | CAO | H15 | 107.9° | 109.5° |
| N9 | CAO | H16 | 107.9° | 109.5° |
| CAO | CAM | NBA | 118.2° | 109.5° |
| CAO | CAM | H13 | 107.2° | 109.4° |
| CAO | CAM | H14 | 107.3° | 109.5° |
| CAM | CAO | H15 | 107.9° | 109.5° |
| CAM | CAO | H16 | 107.9° | 109.5° |
| N9 | C4 | C5 | 107.1° | 106.1° |
| N9 | C4 | N3 | 133.6° | 134.2° |
| NBA | CAN | CAQ | 116.2° | 120.0° |
| CAN | NBA | CAM | 109.1° | 120.0° |
| CAN | NBA | CAL | 109.5° | 120.0° |
| NBA | CAN | H9 | 121.9° | 120.1° |
| CAN | CAQ | PBD | 119.0° | 120.0° |
| CAQ | CAN | H9 | 121.9° | 120.0° |
| CAN | CAQ | H10 | 120.5° | 120.0° |
| C4 | C5 | C6 | 118.3° | 118.6° |
| C5 | C4 | N3 | 119.3° | 119.7° |
| C5 | C6 | O6 | 120.7° | 120.8° |
| C5 | C6 | N1 | 119.7° | 118.4° |
| CAQ | PBD | OAD | 108.7° | 109.4° |
| PBD | CAQ | H10 | 120.5° | 120.1° |
| PBD | OAD | H12 | 109.5° | 114.0° |
| C4 | N3 | C2 | 120.5° | 121.1° |
| OAF | PBC | CAP | 110.4° | 109.5° |
| OAF | PBC | OAC | 109.1° | 109.5° |
| PBC | OAF | H1 | 109.5° | 114.0° |
| CAP | PBC | OAC | 109.6° | 109.5° |
| PBC | CAP | CAK | 117.9° | 120.0° |
| PBC | CAP | H3 | 121.0° | 120.0° |
| PBC | OAC | H2 | 109.5° | 114.0° |
| O6 | C6 | N1 | 119.6° | 120.8° |
| C6 | N1 | C2 | 120.4° | 120.3° |
| C6 | N1 | H19 | 119.8° | 119.8° |
| CAM | NBA | CAL | 108.9° | 120.0° |
| NBA | CAM | H13 | 107.2° | 109.5° |
| NBA | CAM | H14 | 107.2° | 109.5° |
| NBA | CAL | CAJ | 118.0° | 109.5° |
| NBA | CAL | H7 | 107.3° | 109.5° |
| NBA | CAL | H8 | 107.3° | 109.5° |
| N3 | C2 | N1 | 121.7° | 121.9° |
| N3 | C2 | N2 | 119.1° | 119.0° |
| CAP | CAK | OAU | 117.2° | 120.0° |
| CAK | CAP | H3 | 121.0° | 120.0° |
| CAP | CAK | H4 | 121.4° | 120.0° |
| N1 | C2 | N2 | 119.2° | 119.1° |
| C2 | N1 | H19 | 119.8° | 119.9° |
| C2 | N2 | H17 | 120.0° | 120.0° |
| C2 | N2 | H18 | 120.0° | 119.9° |
| CAL | CAJ | OAU | 117.6° | 109.5° |
| CAL | CAJ | H5 | 107.4° | 109.5° |
| CAL | CAJ | H6 | 107.4° | 109.4° |
| CAJ | CAL | H7 | 107.3° | 109.5° |
| CAJ | CAL | H8 | 107.3° | 109.5° |
| CAK | OAU | CAJ | 119.1° | 117.0° |
| OAU | CAK | H4 | 121.4° | 120.0° |
| OAU | CAJ | H5 | 107.4° | 109.5° |
| OAU | CAJ | H6 | 107.4° | 109.5° |
| H5 | CAJ | H6 | 109.5° | 109.5° |
| H7 | CAL | H8 | 109.5° | 109.5° |
| H13 | CAM | H14 | 109.5° | 109.5° |
| H15 | CAO | H16 | 109.5° | 109.4° |
| H17 | N2 | H18 | 120.0° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR8 | C8 | N7 | N9 | 179.8° | 179.6° |
| BR8 | C8 | N7 | C5 | 180.0° | 180.0° |
| BR8 | C8 | N9 | CAO | 0.5° | 0.2° |
| BR8 | C8 | N9 | C4 | 179.9° | 180.0° |
| OAH | PBD | OAG | CAQ | 120.9° | 120.1° |
| OAH | PBD | OAG | OAD | 120.1° | 120.0° |
| OAH | PBD | CAQ | CAN | 53.1° | 0.0° |
| OAH | PBD | CAQ | OAD | 119.9° | 120.0° |
| OAH | PBD | CAQ | H10 | 126.9° | 180.0° |
| OAH | PBD | OAG | H11 | 0.0° | 180.0° |
| OAH | PBD | OAD | H12 | 0.0° | 60.0° |
| OAE | PBC | OAF | CAP | 119.9° | 120.0° |
| OAE | PBC | OAF | OAC | 119.5° | 120.0° |
| OAE | PBC | CAP | OAC | 120.4° | 120.0° |
| OAE | PBC | CAP | CAK | 176.6° | 0.0° |
| OAE | PBC | OAF | H1 | 0.0° | 180.0° |
| OAE | PBC | OAC | H2 | 0.0° | 60.0° |
| OAE | PBC | CAP | H3 | 3.4° | 180.0° |
| N7 | C8 | N9 | CAO | 179.6° | 179.8° |
| N7 | C8 | N9 | C4 | 0.3° | 0.4° |
| C8 | N7 | C5 | C4 | 0.0° | 0.3° |
| C8 | N7 | C5 | C6 | 180.0° | 179.7° |
| N9 | C8 | N7 | C5 | 0.2° | 0.5° |
| C8 | N9 | CAO | C4 | 179.3° | 179.7° |
| C8 | N9 | CAO | CAM | 86.5° | 90.3° |
| C8 | N9 | C4 | C5 | 0.3° | 0.3° |
| C8 | N9 | C4 | N3 | 180.0° | 179.7° |
| C8 | N9 | CAO | H15 | 34.4° | 149.7° |
| C8 | N9 | CAO | H16 | 152.6° | 29.7° |
| N7 | C5 | C4 | N9 | 0.2° | 0.0° |
| N7 | C5 | C4 | C6 | 180.0° | 180.0° |
| N7 | C5 | C4 | N3 | 180.0° | 180.0° |
| N7 | C5 | C6 | O6 | 0.1° | 0.1° |
| N7 | C5 | C6 | N1 | 179.9° | 180.0° |
| OAG | PBD | CAQ | CAN | 67.5° | 120.0° |
| OAG | PBD | CAQ | OAD | 119.5° | 120.0° |
| OAG | PBD | CAQ | H10 | 112.6° | 60.0° |
| OAG | PBD | OAD | H12 | 120.2° | 60.0° |
| N9 | CAO | CAM | H15 | 120.9° | 120.0° |
| N9 | CAO | CAM | H16 | 120.9° | 120.0° |
| CAO | N9 | C4 | C5 | 179.6° | 180.0° |
| CAO | N9 | C4 | N3 | 0.6° | 0.0° |
| N9 | CAO | CAM | NBA | 154.2° | 180.0° |
| N9 | CAO | CAM | H13 | 84.5° | 60.0° |
| N9 | CAO | CAM | H14 | 33.0° | 60.0° |
| N9 | CAO | H15 | H16 | 117.2° | 120.0° |
| CAM | CAO | N9 | C4 | 92.8° | 90.0° |
| CAO | CAM | NBA | CAN | 44.8° | 90.0° |
| CAO | CAM | NBA | H13 | 121.2° | 120.0° |
| CAO | CAM | NBA | H14 | 121.3° | 120.1° |
| CAO | CAM | NBA | CAL | 164.2° | 90.0° |
| CAO | CAM | H13 | H14 | 116.1° | 120.0° |
| CAM | CAO | H15 | H16 | 117.1° | 119.9° |
| 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 | CAO | H15 | 146.3° | 30.0° |
| C4 | N9 | CAO | H16 | 28.1° | 150.0° |
| NBA | CAN | CAQ | H9 | 180.0° | 180.0° |
| NBA | CAN | CAQ | PBD | 163.4° | 180.0° |
| CAN | NBA | CAM | CAL | 119.4° | 180.0° |
| CAN | NBA | CAL | CAJ | 153.9° | 90.0° |
| CAN | NBA | CAL | H7 | 32.7° | 150.0° |
| CAN | NBA | CAL | H8 | 84.9° | 30.0° |
| NBA | CAN | CAQ | H10 | 16.6° | 0.0° |
| CAN | NBA | CAM | H13 | 76.5° | 29.9° |
| CAN | NBA | CAM | H14 | 166.0° | 149.9° |
| CAN | CAQ | PBD | H10 | 180.0° | 180.0° |
| CAN | CAQ | PBD | OAD | 173.0° | 120.0° |
| CAQ | CAN | NBA | CAM | 91.2° | 180.0° |
| CAQ | CAN | NBA | CAL | 27.8° | 0.0° |
| C4 | C5 | C6 | O6 | 180.0° | 180.0° |
| C4 | C5 | C6 | N1 | 0.0° | 0.0° |
| C5 | C4 | N3 | C2 | 0.0° | 0.1° |
| C6 | C5 | C4 | N3 | 0.1° | 0.1° |
| C5 | C6 | O6 | N1 | 180.0° | 180.0° |
| C5 | C6 | N1 | C2 | 0.3° | 0.0° |
| C5 | C6 | N1 | H19 | 179.7° | 180.0° |
| PBD | CAQ | CAN | H9 | 16.6° | 0.0° |
| CAQ | PBD | OAG | H11 | 120.9° | 60.0° |
| CAQ | PBD | OAD | H12 | 120.2° | 180.0° |
| OAD | PBD | CAQ | H10 | 7.0° | 60.0° |
| OAD | PBD | OAG | H11 | 120.1° | 59.9° |
| C4 | N3 | C2 | N1 | 0.3° | 0.0° |
| C4 | N3 | C2 | N2 | 179.9° | 180.0° |
| OAF | PBC | CAP | OAC | 120.2° | 120.0° |
| OAF | PBC | CAP | CAK | 57.2° | 120.0° |
| OAF | PBC | OAC | H2 | 118.8° | 60.0° |
| OAF | PBC | CAP | H3 | 122.8° | 60.0° |
| PBC | CAP | CAK | H3 | 180.0° | 179.9° |
| PBC | CAP | CAK | OAU | 168.3° | 180.0° |
| CAP | PBC | OAF | H1 | 119.9° | 60.0° |
| CAP | PBC | OAC | H2 | 120.2° | 180.0° |
| PBC | CAP | CAK | H4 | 11.7° | 0.0° |
| OAC | PBC | CAP | CAK | 63.0° | 120.0° |
| OAC | PBC | OAF | H1 | 119.5° | 60.0° |
| OAC | PBC | CAP | H3 | 117.0° | 60.0° |
| O6 | C6 | N1 | C2 | 179.8° | 180.0° |
| O6 | C6 | N1 | H19 | 0.2° | 0.0° |
| C6 | N1 | C2 | N3 | 0.4° | 0.0° |
| C6 | N1 | C2 | H19 | 180.0° | 180.0° |
| C6 | N1 | C2 | N2 | 180.0° | 180.0° |
| CAM | NBA | CAL | CAJ | 86.9° | 90.0° |
| CAM | NBA | CAL | H7 | 151.9° | 30.0° |
| CAM | NBA | CAL | H8 | 34.3° | 150.0° |
| CAM | NBA | CAN | H9 | 88.7° | 0.0° |
| NBA | CAM | H13 | H14 | 116.0° | 120.0° |
| NBA | CAM | CAO | H15 | 33.3° | 60.0° |
| NBA | CAM | CAO | H16 | 84.8° | 59.9° |
| NBA | CAL | CAJ | H7 | 121.2° | 120.0° |
| NBA | CAL | CAJ | H8 | 121.2° | 120.0° |
| NBA | CAL | CAJ | OAU | 53.3° | 65.0° |
| NBA | CAL | CAJ | H5 | 67.8° | 55.0° |
| NBA | CAL | CAJ | H6 | 174.5° | 175.0° |
| NBA | CAL | H7 | H8 | 116.1° | 120.0° |
| CAL | NBA | CAN | H9 | 152.2° | 180.0° |
| CAL | NBA | CAM | H13 | 43.0° | 150.0° |
| CAL | NBA | CAM | H14 | 74.6° | 30.0° |
| N3 | C2 | N1 | N2 | 179.6° | 180.0° |
| N3 | C2 | N2 | H17 | 0.0° | 0.0° |
| N3 | C2 | N2 | H18 | 180.0° | 180.0° |
| N3 | C2 | N1 | H19 | 179.6° | 180.0° |
| CAP | CAK | OAU | H4 | 180.0° | 179.9° |
| CAP | CAK | OAU | CAJ | 100.0° | 180.0° |
| N1 | C2 | N2 | H17 | 179.6° | 180.0° |
| N1 | C2 | N2 | H18 | 0.4° | 0.0° |
| C2 | N2 | H17 | H18 | 180.0° | 179.9° |
| N2 | C2 | N1 | H19 | 0.0° | 0.0° |
| CAL | CAJ | OAU | CAK | 138.7° | 180.0° |
| CAL | CAJ | OAU | H5 | 121.2° | 120.0° |
| CAL | CAJ | OAU | H6 | 121.2° | 119.9° |
| CAL | CAJ | H5 | H6 | 116.3° | 119.9° |
| CAJ | CAL | H7 | H8 | 116.1° | 120.0° |
| OAU | CAK | CAP | H3 | 11.7° | 0.0° |
| CAK | OAU | CAJ | H5 | 17.6° | 60.0° |
| CAK | OAU | CAJ | H6 | 100.1° | 60.1° |
| CAJ | OAU | CAK | H4 | 80.0° | 0.1° |
| OAU | CAJ | H5 | H6 | 116.3° | 120.0° |
| OAU | CAJ | CAL | H7 | 174.6° | 175.0° |
| OAU | CAJ | CAL | H8 | 67.9° | 55.0° |
| H3 | CAP | CAK | H4 | 168.3° | 179.9° |
| H5 | CAJ | CAL | H7 | 53.4° | 65.0° |
| H5 | CAJ | CAL | H8 | 171.0° | 175.0° |
| H6 | CAJ | CAL | H7 | 64.2° | 55.0° |
| H6 | CAJ | CAL | H8 | 53.3° | 65.0° |
| H9 | CAN | CAQ | H10 | 163.4° | 180.0° |
| H13 | CAM | CAO | H15 | 154.5° | 180.0° |
| H13 | CAM | CAO | H16 | 36.4° | 60.0° |
| H14 | CAM | CAO | H15 | 87.9° | 60.1° |
| H14 | CAM | CAO | H16 | 153.9° | 180.0° |
