40B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAD | PBC | doub | 1.48Å | 1.66Å | |
| CAK | CAQ | doub | 1.38Å | 1.41Å | Aromatic |
| CAK | CAN | sing | 1.38Å | 1.41Å | Aromatic |
| OAA | PBC | sing | 1.61Å | 1.49Å | |
| PBC | OAE | sing | 1.61Å | 1.60Å | |
| PBC | CBB | sing | 1.82Å | 1.89Å | |
| CAQ | CAZ | sing | 1.39Å | 1.42Å | Aromatic |
| CAN | CAW | doub | 1.39Å | 1.43Å | Aromatic |
| CAP | CAI | doub | 1.38Å | 1.41Å | Aromatic |
| CAP | CAY | sing | 1.39Å | 1.43Å | Aromatic |
| CAI | CAH | sing | 1.38Å | 1.41Å | Aromatic |
| OAC | CBB | sing | 1.43Å | 1.47Å | |
| CAZ | CAY | sing | 1.48Å | 1.42Å | |
| CAZ | CBA | doub | 1.39Å | 1.42Å | Aromatic |
| CAW | CBA | sing | 1.39Å | 1.41Å | Aromatic |
| CAW | CAV | sing | 1.48Å | 1.45Å | |
| CAY | CAX | doub | 1.39Å | 1.42Å | Aromatic |
| CBB | CAU | sing | 1.51Å | 1.45Å | |
| CBB | PBD | sing | 1.82Å | 1.93Å | |
| CAR | CAV | doub | 1.39Å | 1.41Å | Aromatic |
| CAR | CAU | sing | 1.38Å | 1.44Å | Aromatic |
| CAV | CAM | sing | 1.39Å | 1.44Å | Aromatic |
| CAU | CAL | doub | 1.38Å | 1.42Å | Aromatic |
| CAH | CAO | doub | 1.38Å | 1.41Å | Aromatic |
| CAM | CAJ | doub | 1.38Å | 1.41Å | Aromatic |
| CAL | CAJ | sing | 1.38Å | 1.43Å | Aromatic |
| OAB | PBD | doub | 1.48Å | 1.56Å | |
| CAX | CAO | sing | 1.38Å | 1.41Å | Aromatic |
| PBD | OAF | sing | 1.61Å | 1.54Å | |
| PBD | OAG | sing | 1.61Å | 1.63Å | |
| OAE | H1 | sing | 0.97Å | 0.95Å | |
| OAA | H2 | sing | 0.97Å | 0.95Å | |
| OAF | H3 | sing | 0.97Å | 0.95Å | |
| OAG | H4 | sing | 0.97Å | 0.95Å | |
| OAC | H5 | sing | 0.97Å | 0.95Å | |
| CAR | H6 | sing | 1.08Å | 1.08Å | |
| CAL | H7 | sing | 1.08Å | 1.08Å | |
| CAJ | H8 | sing | 1.08Å | 1.08Å | |
| CAM | H9 | sing | 1.08Å | 1.08Å | |
| CBA | H10 | sing | 1.08Å | 1.08Å | |
| CAN | H11 | sing | 1.08Å | 1.08Å | |
| CAK | H12 | sing | 1.08Å | 1.08Å | |
| CAQ | H13 | sing | 1.08Å | 1.08Å | |
| CAP | H14 | sing | 1.08Å | 1.08Å | |
| CAI | H15 | sing | 1.08Å | 1.08Å | |
| CAH | H16 | sing | 1.08Å | 1.08Å | |
| CAO | H17 | sing | 1.08Å | 1.08Å | |
| CAX | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAD | PBC | OAA | 110.9° | 109.5° |
| OAD | PBC | OAE | 112.1° | 109.5° |
| OAD | PBC | CBB | 101.8° | 109.5° |
| CAQ | CAK | CAN | 118.7° | 120.2° |
| CAK | CAQ | CAZ | 120.1° | 120.2° |
| CAQ | CAK | H12 | 120.7° | 119.9° |
| CAK | CAQ | H13 | 120.0° | 119.9° |
| CAK | CAN | CAW | 122.8° | 120.1° |
| CAK | CAN | H11 | 118.6° | 119.9° |
| CAN | CAK | H12 | 120.6° | 119.8° |
| OAA | PBC | OAE | 107.9° | 109.4° |
| OAA | PBC | CBB | 112.1° | 109.5° |
| PBC | OAA | H2 | 109.5° | 114.0° |
| OAE | PBC | CBB | 112.1° | 109.5° |
| PBC | OAE | H1 | 109.5° | 114.0° |
| PBC | CBB | OAC | 105.9° | 109.5° |
| PBC | CBB | CAU | 113.8° | 109.4° |
| PBC | CBB | PBD | 111.7° | 109.5° |
| CAQ | CAZ | CAY | 119.1° | 120.1° |
| CAQ | CAZ | CBA | 120.0° | 119.9° |
| CAZ | CAQ | H13 | 119.9° | 119.9° |
| CAN | CAW | CBA | 117.4° | 119.8° |
| CAN | CAW | CAV | 116.8° | 120.1° |
| CAW | CAN | H11 | 118.6° | 119.9° |
| CAI | CAP | CAY | 120.7° | 119.9° |
| CAP | CAI | CAH | 118.6° | 120.1° |
| CAI | CAP | H14 | 119.7° | 120.0° |
| CAP | CAI | H15 | 120.7° | 119.9° |
| CAP | CAY | CAZ | 119.8° | 120.1° |
| CAP | CAY | CAX | 119.3° | 119.7° |
| CAY | CAP | H14 | 119.7° | 120.1° |
| CAI | CAH | CAO | 121.9° | 120.2° |
| CAH | CAI | H15 | 120.7° | 120.0° |
| CAI | CAH | H16 | 119.1° | 119.9° |
| OAC | CBB | CAU | 109.6° | 109.5° |
| OAC | CBB | PBD | 105.3° | 109.5° |
| CBB | OAC | H5 | 109.5° | 114.0° |
| CAY | CAZ | CBA | 120.9° | 120.1° |
| CAZ | CAY | CAX | 120.9° | 120.1° |
| CAZ | CBA | CAW | 120.9° | 119.8° |
| CAZ | CBA | H10 | 119.6° | 120.1° |
| CBA | CAW | CAV | 125.4° | 120.1° |
| CAW | CBA | H10 | 119.5° | 120.1° |
| CAW | CAV | CAR | 117.6° | 120.1° |
| CAW | CAV | CAM | 123.8° | 120.1° |
| CAY | CAX | CAO | 120.2° | 119.9° |
| CAY | CAX | H18 | 119.9° | 120.1° |
| CAU | CBB | PBD | 110.1° | 109.5° |
| CBB | CAU | CAR | 117.9° | 119.9° |
| CBB | CAU | CAL | 120.1° | 120.0° |
| CBB | PBD | OAB | 101.4° | 109.5° |
| CBB | PBD | OAF | 116.3° | 109.4° |
| CBB | PBD | OAG | 105.6° | 109.4° |
| CAV | CAR | CAU | 119.4° | 119.9° |
| CAR | CAV | CAM | 118.4° | 119.8° |
| CAV | CAR | H6 | 120.3° | 120.1° |
| CAR | CAU | CAL | 122.0° | 120.1° |
| CAU | CAR | H6 | 120.3° | 120.1° |
| CAV | CAM | CAJ | 122.0° | 119.9° |
| CAV | CAM | H9 | 119.0° | 120.0° |
| CAU | CAL | CAJ | 118.1° | 120.2° |
| CAU | CAL | H7 | 120.9° | 119.9° |
| CAH | CAO | CAX | 119.3° | 120.1° |
| CAO | CAH | H16 | 119.1° | 119.9° |
| CAH | CAO | H17 | 120.3° | 119.9° |
| CAM | CAJ | CAL | 120.0° | 120.1° |
| CAM | CAJ | H8 | 120.0° | 119.9° |
| CAJ | CAM | H9 | 119.0° | 120.1° |
| CAJ | CAL | H7 | 121.0° | 119.9° |
| CAL | CAJ | H8 | 120.0° | 120.0° |
| OAB | PBD | OAF | 111.0° | 109.5° |
| OAB | PBD | OAG | 107.2° | 109.5° |
| CAX | CAO | H17 | 120.4° | 119.9° |
| CAO | CAX | H18 | 119.9° | 120.0° |
| OAF | PBD | OAG | 114.3° | 109.5° |
| PBD | OAF | H3 | 109.5° | 114.0° |
| PBD | OAG | H4 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAD | PBC | OAA | OAE | 123.1° | 120.0° |
| OAD | PBC | OAA | CBB | 113.0° | 120.0° |
| OAD | PBC | OAE | CBB | 113.8° | 120.0° |
| OAD | PBC | CBB | OAC | 54.6° | 60.0° |
| OAD | PBC | CBB | CAU | 65.8° | 180.0° |
| OAD | PBC | CBB | PBD | 168.7° | 60.0° |
| OAD | PBC | OAE | H1 | 0.0° | 180.0° |
| OAD | PBC | OAA | H2 | 0.0° | 60.0° |
| CAQ | CAK | CAN | H12 | 180.0° | 179.7° |
| CAK | CAQ | CAZ | H13 | 180.0° | 179.8° |
| CAQ | CAK | CAN | CAW | 3.4° | 0.0° |
| CAK | CAQ | CAZ | CAY | 179.5° | 180.0° |
| CAK | CAQ | CAZ | CBA | 1.9° | 0.5° |
| CAQ | CAK | CAN | H11 | 176.6° | 180.0° |
| CAN | CAK | CAQ | CAZ | 2.2° | 0.2° |
| CAK | CAN | CAW | H11 | 180.0° | 180.0° |
| CAK | CAN | CAW | CBA | 4.1° | 0.0° |
| CAK | CAN | CAW | CAV | 177.6° | 179.7° |
| CAN | CAK | CAQ | H13 | 177.8° | 180.0° |
| OAA | PBC | OAE | CBB | 123.8° | 120.0° |
| OAA | PBC | CBB | OAC | 63.9° | 180.0° |
| OAA | PBC | CBB | CAU | 175.7° | 60.0° |
| OAA | PBC | CBB | PBD | 50.2° | 60.0° |
| OAA | PBC | OAE | H1 | 122.3° | 60.1° |
| OAE | PBC | CBB | OAC | 174.6° | 60.0° |
| OAE | PBC | CBB | CAU | 54.2° | 60.0° |
| OAE | PBC | CBB | PBD | 71.2° | 180.0° |
| OAE | PBC | OAA | H2 | 123.2° | 60.0° |
| PBC | CBB | OAC | CAU | 123.1° | 120.0° |
| PBC | CBB | OAC | PBD | 118.5° | 120.0° |
| PBC | CBB | CAU | PBD | 126.3° | 120.0° |
| PBC | CBB | CAU | CAR | 116.0° | 119.7° |
| PBC | CBB | CAU | CAL | 63.5° | 60.0° |
| PBC | CBB | PBD | OAB | 49.8° | 60.0° |
| PBC | CBB | PBD | OAF | 70.6° | 180.0° |
| PBC | CBB | PBD | OAG | 161.5° | 60.0° |
| CBB | PBC | OAE | H1 | 113.8° | 60.0° |
| CBB | PBC | OAA | H2 | 113.0° | 180.0° |
| PBC | CBB | OAC | H5 | 28.9° | 180.0° |
| CAQ | CAZ | CAY | CAP | 32.2° | 179.7° |
| CAQ | CAZ | CAY | CBA | 178.6° | 179.5° |
| CAQ | CAZ | CBA | CAW | 2.7° | 0.5° |
| CAQ | CAZ | CAY | CAX | 148.2° | 0.0° |
| CAQ | CAZ | CBA | H10 | 177.3° | 179.5° |
| CAZ | CAQ | CAK | H12 | 177.8° | 180.0° |
| CAN | CAW | CBA | CAZ | 3.7° | 0.2° |
| CAN | CAW | CBA | CAV | 172.9° | 179.8° |
| CAN | CAW | CAV | CAR | 124.2° | 0.2° |
| CAN | CAW | CAV | CAM | 50.1° | 179.8° |
| CAN | CAW | CBA | H10 | 176.3° | 179.8° |
| CAW | CAN | CAK | H12 | 176.6° | 179.7° |
| CAI | CAP | CAY | H14 | 180.0° | 180.0° |
| CAP | CAI | CAH | H15 | 180.0° | 179.9° |
| CAI | CAP | CAY | CAZ | 179.8° | 180.0° |
| CAI | CAP | CAY | CAX | 0.2° | 0.3° |
| CAP | CAI | CAH | CAO | 0.3° | 0.1° |
| CAP | CAI | CAH | H16 | 179.7° | 179.9° |
| CAY | CAP | CAI | CAH | 0.2° | 0.1° |
| CAP | CAY | CAZ | CAX | 179.6° | 179.7° |
| CAP | CAY | CAZ | CBA | 146.4° | 0.2° |
| CAP | CAY | CAX | CAO | 0.3° | 0.6° |
| CAY | CAP | CAI | H15 | 179.8° | 180.0° |
| CAP | CAY | CAX | H18 | 179.7° | 179.7° |
| CAI | CAH | CAO | H16 | 180.0° | 180.0° |
| CAI | CAH | CAO | CAX | 0.4° | 0.3° |
| CAH | CAI | CAP | H14 | 179.8° | 180.0° |
| CAI | CAH | CAO | H17 | 179.6° | 180.0° |
| OAC | CBB | CAU | PBD | 115.4° | 120.0° |
| OAC | CBB | CAU | CAR | 2.3° | 0.2° |
| OAC | CBB | CAU | CAL | 178.2° | 180.0° |
| OAC | CBB | PBD | OAB | 64.7° | 60.0° |
| OAC | CBB | PBD | OAF | 174.9° | 60.0° |
| OAC | CBB | PBD | OAG | 47.0° | 180.0° |
| CAY | CAZ | CBA | CAW | 178.8° | 180.0° |
| CAZ | CAY | CAX | CAO | 179.9° | 179.7° |
| CAY | CAZ | CBA | H10 | 1.2° | 0.0° |
| CAY | CAZ | CAQ | H13 | 0.5° | 0.2° |
| CAZ | CAY | CAP | H14 | 0.2° | 0.0° |
| CAZ | CAY | CAX | H18 | 0.1° | 0.0° |
| CAZ | CBA | CAW | H10 | 180.0° | 180.0° |
| CAZ | CBA | CAW | CAV | 176.6° | 180.0° |
| CBA | CAZ | CAY | CAX | 33.2° | 179.5° |
| CBA | CAZ | CAQ | H13 | 178.1° | 179.7° |
| CBA | CAW | CAV | CAR | 48.7° | 180.0° |
| CBA | CAW | CAV | CAM | 137.0° | 0.0° |
| CBA | CAW | CAN | H11 | 175.9° | 180.0° |
| CAW | CAV | CAR | CAM | 174.6° | 180.0° |
| CAW | CAV | CAR | CAU | 174.4° | 180.0° |
| CAW | CAV | CAM | CAJ | 174.8° | 179.8° |
| CAW | CAV | CAR | H6 | 5.6° | 0.0° |
| CAW | CAV | CAM | H9 | 5.3° | 0.0° |
| CAV | CAW | CBA | H10 | 3.4° | 0.0° |
| CAV | CAW | CAN | H11 | 2.4° | 0.3° |
| CAY | CAX | CAO | CAH | 0.4° | 0.6° |
| CAY | CAX | CAO | H18 | 180.0° | 179.7° |
| CAX | CAY | CAP | H14 | 179.8° | 179.7° |
| CAY | CAX | CAO | H17 | 179.6° | 179.6° |
| CBB | CAU | CAR | CAV | 179.0° | 180.0° |
| CBB | CAU | CAR | CAL | 179.5° | 179.8° |
| CBB | CAU | CAL | CAJ | 179.4° | 180.0° |
| CAU | CBB | PBD | OAB | 177.3° | 179.9° |
| CAU | CBB | PBD | OAF | 56.8° | 60.0° |
| CAU | CBB | PBD | OAG | 71.1° | 60.0° |
| CAU | CBB | OAC | H5 | 94.2° | 60.0° |
| CBB | CAU | CAR | H6 | 1.1° | 0.0° |
| CBB | CAU | CAL | H7 | 0.6° | 0.0° |
| PBD | CBB | CAU | CAR | 117.7° | 120.3° |
| PBD | CBB | CAU | CAL | 62.8° | 60.0° |
| CBB | PBD | OAB | OAF | 124.1° | 120.0° |
| CBB | PBD | OAB | OAG | 110.4° | 120.0° |
| CBB | PBD | OAF | OAG | 123.5° | 120.0° |
| CBB | PBD | OAF | H3 | 115.2° | 60.0° |
| CBB | PBD | OAG | H4 | 107.5° | 180.0° |
| PBD | CBB | OAC | H5 | 147.4° | 60.0° |
| CAV | CAR | CAU | H6 | 180.0° | 180.0° |
| CAV | CAR | CAU | CAL | 0.5° | 0.2° |
| CAR | CAV | CAM | CAJ | 0.5° | 0.2° |
| CAR | CAV | CAM | H9 | 179.6° | 179.9° |
| CAU | CAR | CAV | CAM | 0.3° | 0.0° |
| CAR | CAU | CAL | CAJ | 0.1° | 0.2° |
| CAR | CAU | CAL | H7 | 179.9° | 179.7° |
| CAV | CAM | CAJ | H9 | 180.0° | 179.7° |
| CAV | CAM | CAJ | CAL | 0.9° | 0.2° |
| CAM | CAV | CAR | H6 | 179.7° | 180.0° |
| CAV | CAM | CAJ | H8 | 179.0° | 179.7° |
| CAU | CAL | CAJ | CAM | 0.6° | 0.0° |
| CAU | CAL | CAJ | H7 | 180.0° | 180.0° |
| CAL | CAU | CAR | H6 | 179.4° | 179.8° |
| CAU | CAL | CAJ | H8 | 179.4° | 179.9° |
| CAH | CAO | CAX | H17 | 180.0° | 179.8° |
| CAO | CAH | CAI | H15 | 179.7° | 180.0° |
| CAH | CAO | CAX | H18 | 179.6° | 179.7° |
| CAM | CAJ | CAL | H8 | 180.0° | 179.9° |
| CAM | CAJ | CAL | H7 | 179.4° | 180.0° |
| CAL | CAJ | CAM | H9 | 179.1° | 180.0° |
| OAB | PBD | OAF | OAG | 121.4° | 120.0° |
| OAB | PBD | OAF | H3 | 0.0° | 180.0° |
| OAB | PBD | OAG | H4 | 0.0° | 60.0° |
| CAX | CAO | CAH | H16 | 179.6° | 179.7° |
| OAF | PBD | OAG | H4 | 123.4° | 60.1° |
| OAG | PBD | OAF | H3 | 121.3° | 59.9° |
| H7 | CAL | CAJ | H8 | 0.6° | 0.0° |
| H8 | CAJ | CAM | H9 | 0.9° | 0.0° |
| H11 | CAN | CAK | H12 | 3.4° | 0.3° |
| H12 | CAK | CAQ | H13 | 2.2° | 0.2° |
| H14 | CAP | CAI | H15 | 0.2° | 0.1° |
| H15 | CAI | CAH | H16 | 0.3° | 0.0° |
| H16 | CAH | CAO | H17 | 0.4° | 0.0° |
| H17 | CAO | CAX | H18 | 0.4° | 0.1° |
