P3I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| BR | CAY | sing | 1.89Å | 1.93Å | |
| CAY | CAZ | sing | 1.38Å | 1.39Å | Aromatic |
| CAY | CAV | doub | 1.38Å | 1.41Å | Aromatic |
| CAZ | CBA | doub | 1.38Å | 1.39Å | Aromatic |
| CBA | CAX | sing | 1.38Å | 1.39Å | Aromatic |
| CAX | CAW | doub | 1.38Å | 1.39Å | Aromatic |
| CAW | CAV | sing | 1.38Å | 1.40Å | Aromatic |
| CAV | CAU | sing | 1.51Å | 1.40Å | |
| CAU | NAQ | sing | 1.46Å | 1.49Å | |
| NAQ | CAR | sing | 1.38Å | 1.36Å | |
| NAQ | CAP | sing | 1.35Å | 1.34Å | |
| CAR | NAS | sing | 1.38Å | 1.34Å | |
| CAR | CAI | doub | 1.37Å | 1.41Å | |
| CAP | OAO | doub | 1.22Å | 1.23Å | |
| CAP | NAG | sing | 1.35Å | 1.41Å | |
| NAG | CAH | sing | 1.35Å | 1.41Å | |
| CAH | OAA | doub | 1.22Å | 1.23Å | |
| CAH | CAI | sing | 1.41Å | 1.40Å | |
| CAI | NAJ | sing | 1.41Å | 1.40Å | |
| NAJ | CAB | sing | 1.47Å | 1.49Å | |
| NAJ | SAK | sing | 1.66Å | 1.71Å | |
| SAK | OAT | doub | 1.42Å | 1.54Å | |
| SAK | OAC | doub | 1.42Å | 1.53Å | |
| SAK | CAL | sing | 1.76Å | 1.81Å | |
| CAL | CAM | sing | 1.38Å | 1.39Å | Aromatic |
| CAL | CAD | doub | 1.38Å | 1.39Å | Aromatic |
| CAM | CAN | doub | 1.38Å | 1.39Å | Aromatic |
| CAN | CAF | sing | 1.38Å | 1.39Å | Aromatic |
| CAF | CAE | doub | 1.38Å | 1.39Å | Aromatic |
| CAE | CAD | sing | 1.38Å | 1.40Å | Aromatic |
| CAZ | HAZ | sing | 1.08Å | 1.08Å | |
| CBA | HBA | sing | 1.08Å | 1.08Å | |
| CAX | HAX | sing | 1.08Å | 1.08Å | |
| CAW | HAW | sing | 1.08Å | 1.08Å | |
| CAU | HAU1 | sing | 1.09Å | 1.10Å | |
| CAU | HAU2 | sing | 1.09Å | 1.10Å | |
| NAS | HAS1 | sing | 0.97Å | 1.00Å | |
| NAS | HAS2 | sing | 0.97Å | 1.00Å | |
| NAG | HAG | sing | 0.97Å | 1.00Å | |
| CAB | HAB1 | sing | 1.09Å | 1.10Å | |
| CAB | HAB2 | sing | 1.09Å | 1.10Å | |
| CAB | HAB3 | sing | 1.09Å | 1.10Å | |
| CAM | HAM | sing | 1.08Å | 1.08Å | |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| CAN | HAN | sing | 1.08Å | 1.08Å | |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAE | HAE | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| BR | CAY | CAZ | 117.7° | 120.0° |
| BR | CAY | CAV | 122.7° | 120.0° |
| CAZ | CAY | CAV | 119.6° | 120.0° |
| CAY | CAZ | CBA | 120.8° | 120.0° |
| CAY | CAZ | HAZ | 119.6° | 120.0° |
| CAY | CAV | CAW | 119.4° | 120.0° |
| CAY | CAV | CAU | 121.3° | 120.0° |
| CAZ | CBA | CAX | 119.5° | 120.0° |
| CBA | CAZ | HAZ | 119.6° | 120.0° |
| CAZ | CBA | HBA | 120.3° | 120.0° |
| CBA | CAX | CAW | 120.7° | 120.0° |
| CAX | CBA | HBA | 120.3° | 120.0° |
| CBA | CAX | HAX | 119.7° | 120.0° |
| CAX | CAW | CAV | 120.0° | 120.0° |
| CAW | CAX | HAX | 119.6° | 120.0° |
| CAX | CAW | HAW | 120.0° | 120.0° |
| CAW | CAV | CAU | 119.3° | 120.0° |
| CAV | CAW | HAW | 120.0° | 120.0° |
| CAV | CAU | NAQ | 113.6° | 109.5° |
| CAV | CAU | HAU1 | 108.4° | 109.4° |
| CAV | CAU | HAU2 | 108.5° | 109.4° |
| CAU | NAQ | CAR | 119.3° | 119.8° |
| CAU | NAQ | CAP | 119.6° | 119.8° |
| NAQ | CAU | HAU1 | 108.4° | 109.5° |
| NAQ | CAU | HAU2 | 108.4° | 109.5° |
| CAR | NAQ | CAP | 121.2° | 120.4° |
| NAQ | CAR | NAS | 119.6° | 120.3° |
| NAQ | CAR | CAI | 121.3° | 119.3° |
| NAQ | CAP | OAO | 118.9° | 119.5° |
| NAQ | CAP | NAG | 120.1° | 121.0° |
| NAS | CAR | CAI | 119.1° | 120.4° |
| CAR | NAS | HAS1 | 109.5° | 120.0° |
| CAR | NAS | HAS2 | 109.4° | 120.0° |
| CAR | CAI | CAH | 119.1° | 119.1° |
| CAR | CAI | NAJ | 120.5° | 120.5° |
| OAO | CAP | NAG | 121.0° | 119.5° |
| CAP | NAG | CAH | 120.2° | 120.6° |
| CAP | NAG | HAG | 119.9° | 119.7° |
| NAG | CAH | OAA | 119.8° | 120.2° |
| NAG | CAH | CAI | 118.1° | 119.6° |
| CAH | NAG | HAG | 119.9° | 119.7° |
| OAA | CAH | CAI | 122.1° | 120.2° |
| CAH | CAI | NAJ | 120.4° | 120.5° |
| CAI | NAJ | CAB | 118.6° | 120.0° |
| CAI | NAJ | SAK | 120.5° | 120.0° |
| CAB | NAJ | SAK | 120.6° | 120.0° |
| NAJ | CAB | HAB1 | 109.5° | 109.5° |
| NAJ | CAB | HAB2 | 109.5° | 109.5° |
| NAJ | CAB | HAB3 | 109.5° | 109.4° |
| NAJ | SAK | OAT | 107.3° | 106.4° |
| NAJ | SAK | OAC | 115.3° | 106.4° |
| NAJ | SAK | CAL | 102.7° | 107.3° |
| OAT | SAK | OAC | 111.2° | 123.2° |
| OAT | SAK | CAL | 111.8° | 106.4° |
| OAC | SAK | CAL | 108.3° | 106.4° |
| SAK | CAL | CAM | 119.2° | 120.0° |
| SAK | CAL | CAD | 120.8° | 120.0° |
| CAM | CAL | CAD | 119.9° | 120.0° |
| CAL | CAM | CAN | 120.1° | 120.0° |
| CAL | CAM | HAM | 119.9° | 120.0° |
| CAL | CAD | CAE | 119.3° | 120.0° |
| CAL | CAD | HAD | 120.3° | 120.0° |
| CAM | CAN | CAF | 120.6° | 120.0° |
| CAN | CAM | HAM | 119.9° | 120.0° |
| CAM | CAN | HAN | 119.7° | 120.0° |
| CAN | CAF | CAE | 119.0° | 120.0° |
| CAF | CAN | HAN | 119.7° | 120.0° |
| CAN | CAF | HAF | 120.5° | 120.0° |
| CAF | CAE | CAD | 121.0° | 120.0° |
| CAE | CAF | HAF | 120.5° | 120.0° |
| CAF | CAE | HAE | 119.5° | 120.0° |
| CAE | CAD | HAD | 120.4° | 120.0° |
| CAD | CAE | HAE | 119.5° | 120.0° |
| HAU1 | CAU | HAU2 | 109.5° | 109.5° |
| HAS1 | NAS | HAS2 | 109.5° | 120.0° |
| HAB1 | CAB | HAB2 | 109.5° | 109.5° |
| HAB1 | CAB | HAB3 | 109.5° | 109.4° |
| HAB2 | CAB | HAB3 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| BR | CAY | CAZ | CAV | 179.8° | 179.7° |
| BR | CAY | CAZ | CBA | 179.8° | 180.0° |
| BR | CAY | CAV | CAW | 179.5° | 179.7° |
| BR | CAY | CAV | CAU | 1.0° | 0.0° |
| BR | CAY | CAZ | HAZ | 0.2° | 0.0° |
| CAY | CAZ | CBA | HAZ | 180.0° | 180.0° |
| CAY | CAZ | CBA | CAX | 0.5° | 0.1° |
| CAZ | CAY | CAV | CAW | 0.7° | 0.6° |
| CAZ | CAY | CAV | CAU | 179.2° | 179.7° |
| CAY | CAZ | CBA | HBA | 179.5° | 180.0° |
| CAV | CAY | CAZ | CBA | 0.0° | 0.3° |
| CAY | CAV | CAW | CAX | 1.1° | 0.5° |
| CAY | CAV | CAW | CAU | 178.5° | 179.7° |
| CAY | CAV | CAU | NAQ | 129.4° | 173.6° |
| CAV | CAY | CAZ | HAZ | 180.0° | 179.7° |
| CAY | CAV | CAW | HAW | 179.0° | 179.6° |
| CAY | CAV | CAU | HAU1 | 8.8° | 66.3° |
| CAY | CAV | CAU | HAU2 | 109.9° | 53.6° |
| CAZ | CBA | CAX | HBA | 180.0° | 180.0° |
| CAZ | CBA | CAX | CAW | 0.1° | 0.1° |
| CAZ | CBA | CAX | HAX | 179.8° | 180.0° |
| CBA | CAX | CAW | HAX | 180.0° | 179.9° |
| CBA | CAX | CAW | CAV | 0.6° | 0.2° |
| CAX | CBA | CAZ | HAZ | 179.6° | 180.0° |
| CBA | CAX | CAW | HAW | 179.4° | 180.0° |
| CAX | CAW | CAV | HAW | 180.0° | 179.8° |
| CAX | CAW | CAV | CAU | 179.6° | 179.7° |
| CAW | CAX | CBA | HBA | 179.9° | 180.0° |
| CAW | CAV | CAU | NAQ | 52.0° | 6.1° |
| CAV | CAW | CAX | HAX | 179.4° | 179.7° |
| CAW | CAV | CAU | HAU1 | 172.6° | 114.0° |
| CAW | CAV | CAU | HAU2 | 68.6° | 126.1° |
| CAV | CAU | NAQ | HAU1 | 120.6° | 120.0° |
| CAV | CAU | NAQ | HAU2 | 120.6° | 120.0° |
| CAV | CAU | NAQ | CAR | 111.2° | 89.1° |
| CAV | CAU | NAQ | CAP | 69.7° | 91.2° |
| CAU | CAV | CAW | HAW | 0.4° | 0.1° |
| CAV | CAU | HAU1 | HAU2 | 118.1° | 119.9° |
| CAU | NAQ | CAR | CAP | 179.1° | 179.7° |
| CAU | NAQ | CAR | NAS | 0.6° | 0.0° |
| CAU | NAQ | CAR | CAI | 180.0° | 180.0° |
| CAU | NAQ | CAP | OAO | 0.7° | 0.0° |
| CAU | NAQ | CAP | NAG | 180.0° | 180.0° |
| NAQ | CAU | HAU1 | HAU2 | 118.1° | 120.1° |
| NAQ | CAR | NAS | CAI | 179.4° | 180.0° |
| CAR | NAQ | CAP | OAO | 179.8° | 179.7° |
| CAR | NAQ | CAP | NAG | 0.9° | 0.3° |
| NAQ | CAR | CAI | CAH | 0.2° | 0.0° |
| NAQ | CAR | CAI | NAJ | 179.5° | 180.0° |
| CAR | NAQ | CAU | HAU1 | 9.4° | 30.9° |
| CAR | NAQ | CAU | HAU2 | 128.2° | 151.0° |
| NAQ | CAR | NAS | HAS1 | 180.0° | 8.0° |
| NAQ | CAR | NAS | HAS2 | 60.0° | 172.0° |
| CAP | NAQ | CAR | NAS | 179.7° | 179.7° |
| CAP | NAQ | CAR | CAI | 0.9° | 0.3° |
| NAQ | CAP | OAO | NAG | 179.3° | 179.9° |
| NAQ | CAP | NAG | CAH | 0.3° | 0.1° |
| CAP | NAQ | CAU | HAU1 | 169.7° | 148.8° |
| CAP | NAQ | CAU | HAU2 | 50.9° | 28.7° |
| NAQ | CAP | NAG | HAG | 179.7° | 180.0° |
| NAS | CAR | CAI | CAH | 179.7° | 179.9° |
| NAS | CAR | CAI | NAJ | 1.1° | 0.0° |
| CAR | NAS | HAS1 | HAS2 | 120.0° | 180.0° |
| CAR | CAI | CAH | NAG | 0.4° | 0.2° |
| CAR | CAI | CAH | OAA | 180.0° | 180.0° |
| CAR | CAI | CAH | NAJ | 179.3° | 179.9° |
| CAR | CAI | NAJ | CAB | 110.7° | 46.1° |
| CAR | CAI | NAJ | SAK | 75.3° | 133.9° |
| CAI | CAR | NAS | HAS1 | 0.5° | 172.1° |
| CAI | CAR | NAS | HAS2 | 119.5° | 7.9° |
| OAO | CAP | NAG | CAH | 179.5° | 180.0° |
| OAO | CAP | NAG | HAG | 0.4° | 0.1° |
| CAP | NAG | CAH | HAG | 180.0° | 179.9° |
| CAP | NAG | CAH | OAA | 180.0° | 180.0° |
| CAP | NAG | CAH | CAI | 0.3° | 0.2° |
| NAG | CAH | OAA | CAI | 179.6° | 179.8° |
| NAG | CAH | CAI | NAJ | 178.9° | 179.7° |
| OAA | CAH | CAI | NAJ | 0.7° | 0.1° |
| OAA | CAH | NAG | HAG | 0.0° | 0.1° |
| CAH | CAI | NAJ | CAB | 68.6° | 133.9° |
| CAH | CAI | NAJ | SAK | 105.5° | 46.0° |
| CAI | CAH | NAG | HAG | 179.7° | 179.7° |
| CAI | NAJ | CAB | SAK | 174.0° | 180.0° |
| CAI | NAJ | SAK | OAT | 45.5° | 138.8° |
| CAI | NAJ | SAK | OAC | 169.9° | 5.9° |
| CAI | NAJ | SAK | CAL | 72.5° | 107.7° |
| CAI | NAJ | CAB | HAB1 | 180.0° | 124.6° |
| CAI | NAJ | CAB | HAB2 | 60.0° | 115.4° |
| CAI | NAJ | CAB | HAB3 | 60.0° | 4.7° |
| CAB | NAJ | SAK | OAT | 140.6° | 41.2° |
| CAB | NAJ | SAK | OAC | 16.2° | 174.2° |
| CAB | NAJ | SAK | CAL | 101.5° | 72.3° |
| NAJ | CAB | HAB1 | HAB2 | 120.0° | 120.1° |
| NAJ | CAB | HAB1 | HAB3 | 120.0° | 119.9° |
| NAJ | CAB | HAB2 | HAB3 | 120.0° | 120.0° |
| NAJ | SAK | OAT | OAC | 126.9° | 123.0° |
| NAJ | SAK | OAT | CAL | 111.9° | 114.1° |
| NAJ | SAK | OAC | CAL | 114.4° | 114.1° |
| NAJ | SAK | CAL | CAM | 90.1° | 90.0° |
| NAJ | SAK | CAL | CAD | 87.1° | 90.2° |
| SAK | NAJ | CAB | HAB1 | 6.0° | 55.5° |
| SAK | NAJ | CAB | HAB2 | 126.0° | 64.6° |
| SAK | NAJ | CAB | HAB3 | 114.0° | 175.4° |
| OAT | SAK | OAC | CAL | 123.2° | 122.9° |
| OAT | SAK | CAL | CAM | 155.2° | 23.5° |
| OAT | SAK | CAL | CAD | 27.6° | 156.2° |
| OAC | SAK | CAL | CAM | 32.3° | 156.4° |
| OAC | SAK | CAL | CAD | 150.4° | 23.3° |
| SAK | CAL | CAM | CAD | 177.3° | 179.8° |
| SAK | CAL | CAM | CAN | 178.8° | 180.0° |
| SAK | CAL | CAD | CAE | 179.2° | 179.8° |
| SAK | CAL | CAM | HAM | 1.2° | 0.1° |
| SAK | CAL | CAD | HAD | 0.8° | 0.1° |
| CAL | CAM | CAN | HAM | 180.0° | 179.9° |
| CAL | CAM | CAN | CAF | 0.0° | 0.0° |
| CAM | CAL | CAD | CAE | 1.9° | 0.4° |
| CAM | CAL | CAD | HAD | 178.1° | 179.7° |
| CAL | CAM | CAN | HAN | 180.0° | 179.9° |
| CAD | CAL | CAM | CAN | 1.4° | 0.3° |
| CAL | CAD | CAE | CAF | 1.0° | 0.4° |
| CAL | CAD | CAE | HAD | 180.0° | 179.9° |
| CAD | CAL | CAM | HAM | 178.5° | 179.8° |
| CAL | CAD | CAE | HAE | 179.0° | 179.7° |
| CAM | CAN | CAF | HAN | 180.0° | 179.9° |
| CAM | CAN | CAF | CAE | 0.9° | 0.0° |
| CAM | CAN | CAF | HAF | 179.1° | 180.0° |
| CAN | CAF | CAE | HAF | 180.0° | 180.0° |
| CAN | CAF | CAE | CAD | 0.4° | 0.1° |
| CAF | CAN | CAM | HAM | 180.0° | 179.9° |
| CAN | CAF | CAE | HAE | 179.6° | 180.0° |
| CAF | CAE | CAD | HAE | 180.0° | 179.9° |
| CAF | CAE | CAD | HAD | 179.0° | 179.7° |
| CAE | CAF | CAN | HAN | 179.1° | 180.0° |
| CAD | CAE | CAF | HAF | 179.6° | 179.9° |
| HAZ | CAZ | CBA | HBA | 0.4° | 0.0° |
| HBA | CBA | CAX | HAX | 0.2° | 0.0° |
| HAX | CAX | CAW | HAW | 0.6° | 0.1° |
| HAB1 | CAB | HAB2 | HAB3 | 120.0° | 120.0° |
| HAM | CAM | CAN | HAN | 0.0° | 0.0° |
| HAD | CAD | CAE | HAE | 1.0° | 0.1° |
| HAN | CAN | CAF | HAF | 0.9° | 0.0° |
| HAF | CAF | CAE | HAE | 0.4° | 0.0° |
