5B0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAE | PAP | sing | 1.61Å | 1.56Å | |
| PAP | OAF | sing | 1.61Å | 1.55Å | |
| PAP | OAC | doub | 1.48Å | 1.50Å | |
| PAP | CAJ | sing | 1.82Å | 1.81Å | |
| CAJ | CAI | sing | 1.53Å | 1.48Å | |
| CAI | CAN | sing | 1.51Å | 1.48Å | |
| CAN | CAH | sing | 1.38Å | 1.38Å | Aromatic |
| CAN | CAO | doub | 1.38Å | 1.39Å | Aromatic |
| CAH | NAK | doub | 1.32Å | 1.33Å | Aromatic |
| NAK | CAL | sing | 1.32Å | 1.33Å | Aromatic |
| CAL | CAA | sing | 1.51Å | 1.49Å | |
| CAL | CAM | doub | 1.39Å | 1.39Å | Aromatic |
| CAM | OAD | sing | 1.36Å | 1.38Å | |
| CAM | CAO | sing | 1.39Å | 1.40Å | Aromatic |
| CAO | C1 | sing | 1.51Å | 1.49Å | |
| C1 | O2 | sing | 1.43Å | 1.38Å | |
| OAE | HAE | sing | 0.97Å | 0.95Å | |
| OAF | HAF | sing | 0.97Å | 0.95Å | |
| CAJ | HAJ1 | sing | 1.09Å | 1.10Å | |
| CAJ | HAJ2 | sing | 1.09Å | 1.10Å | |
| CAI | HAI1 | sing | 1.09Å | 1.10Å | |
| CAI | HAI2 | sing | 1.09Å | 1.10Å | |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAA | HAA1 | sing | 1.09Å | 1.10Å | |
| CAA | HAA2 | sing | 1.09Å | 1.10Å | |
| CAA | HAA3 | sing | 1.09Å | 1.10Å | |
| OAD | HAD | sing | 0.97Å | 0.95Å | |
| C1 | H11C | sing | 1.09Å | 1.10Å | |
| C1 | H12C | sing | 1.09Å | 1.10Å | |
| O2 | H2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAE | PAP | OAF | 108.9° | 109.5° |
| OAE | PAP | OAC | 110.1° | 109.5° |
| OAE | PAP | CAJ | 106.3° | 109.5° |
| PAP | OAE | HAE | 109.5° | 114.0° |
| OAF | PAP | OAC | 110.3° | 109.5° |
| OAF | PAP | CAJ | 109.3° | 109.5° |
| PAP | OAF | HAF | 109.5° | 114.0° |
| OAC | PAP | CAJ | 111.7° | 109.4° |
| PAP | CAJ | CAI | 119.9° | 109.5° |
| PAP | CAJ | HAJ1 | 106.8° | 109.5° |
| PAP | CAJ | HAJ2 | 106.8° | 109.4° |
| CAJ | CAI | CAN | 112.1° | 109.5° |
| CAI | CAJ | HAJ1 | 106.8° | 109.5° |
| CAI | CAJ | HAJ2 | 106.8° | 109.5° |
| CAJ | CAI | HAI1 | 108.8° | 109.5° |
| CAJ | CAI | HAI2 | 108.8° | 109.4° |
| CAI | CAN | CAH | 119.2° | 120.4° |
| CAI | CAN | CAO | 119.6° | 120.4° |
| CAN | CAI | HAI1 | 108.8° | 109.4° |
| CAN | CAI | HAI2 | 108.8° | 109.5° |
| CAH | CAN | CAO | 121.2° | 119.2° |
| CAN | CAH | NAK | 119.8° | 120.9° |
| CAN | CAH | HAH | 120.1° | 119.6° |
| CAN | CAO | CAM | 118.0° | 118.4° |
| CAN | CAO | C1 | 120.1° | 120.8° |
| CAH | NAK | CAL | 120.6° | 121.8° |
| NAK | CAH | HAH | 120.1° | 119.5° |
| NAK | CAL | CAA | 118.0° | 119.7° |
| NAK | CAL | CAM | 122.6° | 120.7° |
| CAA | CAL | CAM | 119.4° | 119.7° |
| CAL | CAA | HAA1 | 109.5° | 109.5° |
| CAL | CAA | HAA2 | 109.5° | 109.5° |
| CAL | CAA | HAA3 | 109.5° | 109.4° |
| CAL | CAM | OAD | 120.9° | 120.5° |
| CAL | CAM | CAO | 117.9° | 119.0° |
| OAD | CAM | CAO | 121.2° | 120.5° |
| CAM | OAD | HAD | 109.5° | 114.0° |
| CAM | CAO | C1 | 121.9° | 120.8° |
| CAO | C1 | O2 | 117.7° | 109.5° |
| CAO | C1 | H11C | 107.4° | 109.5° |
| CAO | C1 | H12C | 107.4° | 109.5° |
| O2 | C1 | H11C | 107.4° | 109.5° |
| O2 | C1 | H12C | 107.4° | 109.4° |
| C1 | O2 | H2 | 109.5° | 114.0° |
| HAJ1 | CAJ | HAJ2 | 109.4° | 109.5° |
| HAI1 | CAI | HAI2 | 109.5° | 109.5° |
| HAA1 | CAA | HAA2 | 109.5° | 109.5° |
| HAA1 | CAA | HAA3 | 109.4° | 109.4° |
| HAA2 | CAA | HAA3 | 109.5° | 109.5° |
| H11C | C1 | H12C | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAE | PAP | OAF | OAC | 121.0° | 120.0° |
| OAE | PAP | OAF | CAJ | 115.7° | 120.0° |
| OAE | PAP | OAC | CAJ | 117.9° | 120.0° |
| OAE | PAP | CAJ | CAI | 174.3° | 175.0° |
| OAE | PAP | OAF | HAF | 121.0° | 60.0° |
| OAE | PAP | CAJ | HAJ1 | 52.9° | 55.0° |
| OAE | PAP | CAJ | HAJ2 | 64.2° | 65.0° |
| OAF | PAP | OAC | CAJ | 121.9° | 120.0° |
| OAF | PAP | CAJ | CAI | 68.3° | 65.0° |
| OAF | PAP | OAE | HAE | 121.1° | 59.9° |
| OAF | PAP | CAJ | HAJ1 | 170.3° | 175.0° |
| OAF | PAP | CAJ | HAJ2 | 53.2° | 55.0° |
| OAC | PAP | CAJ | CAI | 54.2° | 55.0° |
| OAC | PAP | OAE | HAE | 0.0° | 60.1° |
| OAC | PAP | OAF | HAF | 0.0° | 180.0° |
| OAC | PAP | CAJ | HAJ1 | 67.3° | 65.0° |
| OAC | PAP | CAJ | HAJ2 | 175.7° | 175.0° |
| PAP | CAJ | CAI | HAJ1 | 121.5° | 120.0° |
| PAP | CAJ | CAI | HAJ2 | 121.5° | 120.0° |
| PAP | CAJ | CAI | CAN | 179.3° | 180.0° |
| CAJ | PAP | OAE | HAE | 121.2° | 179.9° |
| CAJ | PAP | OAF | HAF | 123.3° | 60.0° |
| PAP | CAJ | HAJ1 | HAJ2 | 115.3° | 119.9° |
| PAP | CAJ | CAI | HAI1 | 60.2° | 60.0° |
| PAP | CAJ | CAI | HAI2 | 59.0° | 60.0° |
| CAJ | CAI | CAN | HAI1 | 120.4° | 120.0° |
| CAJ | CAI | CAN | HAI2 | 120.4° | 120.0° |
| CAJ | CAI | CAN | CAH | 91.5° | 95.0° |
| CAJ | CAI | CAN | CAO | 87.4° | 84.7° |
| CAI | CAJ | HAJ1 | HAJ2 | 115.3° | 120.1° |
| CAJ | CAI | HAI1 | HAI2 | 118.8° | 120.0° |
| CAI | CAN | CAH | CAO | 178.9° | 179.7° |
| CAI | CAN | CAH | NAK | 179.4° | 180.0° |
| CAI | CAN | CAO | CAM | 179.4° | 179.8° |
| CAI | CAN | CAO | C1 | 0.5° | 0.0° |
| CAN | CAI | CAJ | HAJ1 | 57.9° | 60.0° |
| CAN | CAI | CAJ | HAJ2 | 59.2° | 60.0° |
| CAN | CAI | HAI1 | HAI2 | 118.8° | 120.0° |
| CAI | CAN | CAH | HAH | 0.6° | 0.0° |
| CAN | CAH | NAK | HAH | 180.0° | 180.0° |
| CAN | CAH | NAK | CAL | 0.3° | 0.0° |
| CAH | CAN | CAO | CAM | 0.5° | 0.5° |
| CAH | CAN | CAO | C1 | 179.4° | 179.7° |
| CAH | CAN | CAI | HAI1 | 28.9° | 145.0° |
| CAH | CAN | CAI | HAI2 | 148.1° | 25.0° |
| CAO | CAN | CAH | NAK | 0.5° | 0.3° |
| CAN | CAO | CAM | CAL | 0.4° | 0.5° |
| CAN | CAO | CAM | OAD | 179.8° | 179.8° |
| CAN | CAO | CAM | C1 | 180.0° | 179.8° |
| CAN | CAO | C1 | O2 | 176.0° | 90.0° |
| CAO | CAN | CAI | HAI1 | 152.2° | 35.3° |
| CAO | CAN | CAI | HAI2 | 33.0° | 155.3° |
| CAO | CAN | CAH | HAH | 179.5° | 179.7° |
| CAN | CAO | C1 | H11C | 62.8° | 150.0° |
| CAN | CAO | C1 | H12C | 54.9° | 29.9° |
| CAH | NAK | CAL | CAA | 179.9° | 180.0° |
| CAH | NAK | CAL | CAM | 0.2° | 0.0° |
| NAK | CAL | CAA | CAM | 179.9° | 180.0° |
| NAK | CAL | CAM | OAD | 180.0° | 180.0° |
| NAK | CAL | CAM | CAO | 0.2° | 0.2° |
| CAL | NAK | CAH | HAH | 179.7° | 180.0° |
| NAK | CAL | CAA | HAA1 | 0.0° | 90.0° |
| NAK | CAL | CAA | HAA2 | 120.0° | 150.0° |
| NAK | CAL | CAA | HAA3 | 120.0° | 30.0° |
| CAA | CAL | CAM | OAD | 0.0° | 0.0° |
| CAA | CAL | CAM | CAO | 179.9° | 179.7° |
| CAL | CAA | HAA1 | HAA2 | 120.0° | 120.1° |
| CAL | CAA | HAA1 | HAA3 | 120.0° | 119.9° |
| CAL | CAA | HAA2 | HAA3 | 120.0° | 119.9° |
| CAL | CAM | OAD | CAO | 179.8° | 179.7° |
| CAL | CAM | CAO | C1 | 179.6° | 179.7° |
| CAM | CAL | CAA | HAA1 | 179.9° | 90.0° |
| CAM | CAL | CAA | HAA2 | 59.9° | 30.1° |
| CAM | CAL | CAA | HAA3 | 60.1° | 150.0° |
| CAL | CAM | OAD | HAD | 180.0° | 89.9° |
| OAD | CAM | CAO | C1 | 0.2° | 0.0° |
| CAM | CAO | C1 | O2 | 3.9° | 89.8° |
| CAO | CAM | OAD | HAD | 0.2° | 89.8° |
| CAM | CAO | C1 | H11C | 117.2° | 30.2° |
| CAM | CAO | C1 | H12C | 125.1° | 150.3° |
| CAO | C1 | O2 | H11C | 121.2° | 120.1° |
| CAO | C1 | O2 | H12C | 121.2° | 120.0° |
| CAO | C1 | H11C | H12C | 116.3° | 120.0° |
| CAO | C1 | O2 | H2 | 180.0° | 179.9° |
| O2 | C1 | H11C | H12C | 116.3° | 119.9° |
| HAJ1 | CAJ | CAI | HAI1 | 178.3° | NaN° |
| HAJ1 | CAJ | CAI | HAI2 | 62.5° | 60.0° |
| HAJ2 | CAJ | CAI | HAI1 | 61.3° | 60.0° |
| HAJ2 | CAJ | CAI | HAI2 | 179.6° | 180.0° |
| HAA1 | CAA | HAA2 | HAA3 | 120.0° | 120.0° |
| H11C | C1 | O2 | H2 | 58.9° | 60.0° |
| H12C | C1 | O2 | H2 | 58.8° | 60.0° |
