PHX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAC | CAB | sing | 1.38Å | 1.60Å | Aromatic |
| CAC | CAN | doub | 1.40Å | 1.50Å | Aromatic |
| CAB | CAM | doub | 1.38Å | 1.62Å | Aromatic |
| CAM | CAQ | sing | 1.38Å | 1.51Å | Aromatic |
| CAQ | CAR | doub | 1.38Å | 1.60Å | Aromatic |
| CAR | CAN | sing | 1.40Å | 1.54Å | Aromatic |
| CAN | CAO | sing | 1.48Å | 1.15Å | |
| CAO | NAD | doub | 1.30Å | 1.44Å | |
| CAO | OAS | sing | 1.35Å | 1.45Å | |
| NAD | CAE | sing | 1.37Å | 1.59Å | |
| OAS | CAT | sing | 1.35Å | 1.53Å | |
| CAT | OAU | doub | 1.22Å | 1.23Å | |
| CAT | CAE | sing | 1.42Å | 1.57Å | |
| CAE | CAF | doub | 1.38Å | 1.14Å | |
| CAF | NAG | sing | 1.36Å | 1.47Å | |
| NAG | CAH | sing | 1.47Å | 1.54Å | |
| CAH | CAI | sing | 1.53Å | 1.52Å | |
| CAI | CAJ | sing | 1.53Å | 1.50Å | |
| CAJ | CAK | sing | 1.51Å | 1.54Å | |
| CAK | OAL | doub | 1.21Å | 1.30Å | |
| CAK | OAP | sing | 1.34Å | 1.40Å | |
| CAC | HAC | sing | 1.08Å | 1.08Å | |
| CAB | HAB | sing | 1.08Å | 1.08Å | |
| CAM | HAM | sing | 1.08Å | 1.08Å | |
| CAQ | HAQ | sing | 1.08Å | 1.08Å | |
| CAR | HAR | sing | 1.08Å | 1.08Å | |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| NAG | HAG | sing | 0.97Å | 1.00Å | |
| CAH | HAH1 | sing | 1.09Å | 1.10Å | |
| CAH | HAH2 | sing | 1.09Å | 1.10Å | |
| CAI | HAI1 | sing | 1.09Å | 1.10Å | |
| CAI | HAI2 | sing | 1.09Å | 1.10Å | |
| CAJ | HAJ1 | sing | 1.09Å | 1.10Å | |
| CAJ | HAJ2 | sing | 1.09Å | 1.10Å | |
| OAP | HAP | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAB | CAC | CAN | 123.8° | 119.8° |
| CAC | CAB | CAM | 123.6° | 120.2° |
| CAB | CAC | HAC | 118.1° | 120.1° |
| CAC | CAB | HAB | 118.2° | 119.9° |
| CAC | CAN | CAR | 114.9° | 119.7° |
| CAC | CAN | CAO | 133.3° | 120.1° |
| CAN | CAC | HAC | 118.1° | 120.1° |
| CAB | CAM | CAQ | 108.4° | 120.3° |
| CAM | CAB | HAB | 118.2° | 120.0° |
| CAB | CAM | HAM | 125.8° | 119.9° |
| CAM | CAQ | CAR | 128.7° | 120.1° |
| CAQ | CAM | HAM | 125.8° | 119.8° |
| CAM | CAQ | HAQ | 115.6° | 119.9° |
| CAQ | CAR | CAN | 120.5° | 119.9° |
| CAR | CAQ | HAQ | 115.6° | 120.0° |
| CAQ | CAR | HAR | 119.8° | 120.1° |
| CAR | CAN | CAO | 111.3° | 120.2° |
| CAN | CAR | HAR | 119.8° | 120.1° |
| CAN | CAO | NAD | 144.0° | 124.8° |
| CAN | CAO | OAS | 103.1° | 124.8° |
| NAD | CAO | OAS | 109.2° | 110.4° |
| CAO | NAD | CAE | 114.3° | 108.8° |
| CAO | OAS | CAT | 107.1° | 108.5° |
| NAD | CAE | CAT | 97.5° | 106.3° |
| NAD | CAE | CAF | 118.5° | 126.9° |
| OAS | CAT | OAU | 125.3° | 127.0° |
| OAS | CAT | CAE | 111.6° | 106.0° |
| OAU | CAT | CAE | 122.1° | 127.0° |
| CAT | CAE | CAF | 134.2° | 126.9° |
| CAE | CAF | NAG | 122.3° | 120.0° |
| CAE | CAF | HAF | 118.8° | 120.0° |
| CAF | NAG | CAH | 115.6° | 120.0° |
| NAG | CAF | HAF | 118.9° | 120.0° |
| CAF | NAG | HAG | 107.9° | 120.1° |
| NAG | CAH | CAI | 119.0° | 109.5° |
| CAH | NAG | HAG | 107.9° | 120.0° |
| NAG | CAH | HAH1 | 107.0° | 109.4° |
| NAG | CAH | HAH2 | 107.1° | 109.5° |
| CAH | CAI | CAJ | 124.2° | 109.5° |
| CAI | CAH | HAH1 | 107.0° | 109.5° |
| CAI | CAH | HAH2 | 107.0° | 109.5° |
| CAH | CAI | HAI1 | 105.7° | 109.4° |
| CAH | CAI | HAI2 | 105.7° | 109.5° |
| CAI | CAJ | CAK | 143.7° | 109.5° |
| CAJ | CAI | HAI1 | 105.7° | 109.5° |
| CAJ | CAI | HAI2 | 105.7° | 109.5° |
| CAI | CAJ | HAJ1 | 100.4° | 109.5° |
| CAI | CAJ | HAJ2 | 100.4° | 109.5° |
| CAJ | CAK | OAL | 107.5° | 120.0° |
| CAJ | CAK | OAP | 113.9° | 120.0° |
| CAK | CAJ | HAJ1 | 100.3° | 109.5° |
| CAK | CAJ | HAJ2 | 100.3° | 109.4° |
| OAL | CAK | OAP | 113.2° | 120.0° |
| CAK | OAP | HAP | 109.5° | 117.0° |
| HAH1 | CAH | HAH2 | 109.5° | 109.5° |
| HAI1 | CAI | HAI2 | 109.5° | 109.5° |
| HAJ1 | CAJ | HAJ2 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAB | CAC | CAN | HAC | 180.0° | 179.7° |
| CAC | CAB | CAM | HAB | 180.0° | 180.0° |
| CAC | CAB | CAM | CAQ | 3.7° | 0.0° |
| CAB | CAC | CAN | CAR | 3.8° | 0.0° |
| CAB | CAC | CAN | CAO | 166.9° | 180.0° |
| CAC | CAB | CAM | HAM | 176.3° | 180.0° |
| CAN | CAC | CAB | CAM | 0.1° | 0.0° |
| CAC | CAN | CAR | CAQ | 3.9° | 0.0° |
| CAC | CAN | CAR | CAO | 172.8° | 180.0° |
| CAC | CAN | CAO | NAD | 164.9° | 180.0° |
| CAC | CAN | CAO | OAS | 11.3° | 0.4° |
| CAN | CAC | CAB | HAB | 179.9° | 180.0° |
| CAC | CAN | CAR | HAR | 176.0° | 180.0° |
| CAB | CAM | CAQ | HAM | 180.0° | 180.0° |
| CAB | CAM | CAQ | CAR | 3.7° | 0.0° |
| CAM | CAB | CAC | HAC | 179.9° | 179.7° |
| CAB | CAM | CAQ | HAQ | 176.3° | 180.0° |
| CAM | CAQ | CAR | HAQ | 180.0° | 179.9° |
| CAM | CAQ | CAR | CAN | 0.0° | 0.0° |
| CAQ | CAM | CAB | HAB | 176.3° | 180.0° |
| CAM | CAQ | CAR | HAR | 180.0° | 180.0° |
| CAQ | CAR | CAN | HAR | 180.0° | 180.0° |
| CAQ | CAR | CAN | CAO | 168.8° | 180.0° |
| CAR | CAQ | CAM | HAM | 176.3° | 180.0° |
| CAR | CAN | CAO | NAD | 24.1° | 0.1° |
| CAR | CAN | CAO | OAS | 177.7° | 179.7° |
| CAR | CAN | CAC | HAC | 176.1° | 179.7° |
| CAN | CAR | CAQ | HAQ | 180.0° | 180.0° |
| CAN | CAO | NAD | OAS | 152.7° | 179.7° |
| CAN | CAO | NAD | CAE | 153.4° | 179.9° |
| CAN | CAO | OAS | CAT | 167.5° | 179.9° |
| CAO | CAN | CAC | HAC | 13.1° | 0.3° |
| CAO | CAN | CAR | HAR | 11.2° | 0.0° |
| NAD | CAO | OAS | CAT | 3.6° | 0.3° |
| CAO | NAD | CAE | CAT | 2.3° | 0.1° |
| CAO | NAD | CAE | CAF | 152.9° | 179.9° |
| OAS | CAO | NAD | CAE | 0.7° | 0.2° |
| CAO | OAS | CAT | OAU | 163.0° | 180.0° |
| CAO | OAS | CAT | CAE | 5.3° | 0.2° |
| NAD | CAE | CAT | OAS | 4.4° | 0.0° |
| NAD | CAE | CAT | OAU | 164.3° | 179.8° |
| NAD | CAE | CAT | CAF | 143.0° | 180.0° |
| NAD | CAE | CAF | NAG | 100.6° | 180.0° |
| NAD | CAE | CAF | HAF | 79.4° | 0.1° |
| OAS | CAT | OAU | CAE | 167.1° | 179.8° |
| OAS | CAT | CAE | CAF | 147.5° | 179.9° |
| OAU | CAT | CAE | CAF | 21.2° | 0.1° |
| CAT | CAE | CAF | NAG | 122.1° | 0.1° |
| CAT | CAE | CAF | HAF | 57.9° | 179.8° |
| CAE | CAF | NAG | HAF | 180.0° | 179.9° |
| CAE | CAF | NAG | CAH | 178.8° | 180.0° |
| CAE | CAF | NAG | HAG | 58.0° | 0.1° |
| CAF | NAG | CAH | HAG | 120.9° | 180.0° |
| CAF | NAG | CAH | CAI | 151.2° | 179.9° |
| CAF | NAG | CAH | HAH1 | 87.4° | 60.0° |
| CAF | NAG | CAH | HAH2 | 29.9° | 60.0° |
| NAG | CAH | CAI | HAH1 | 121.4° | 119.9° |
| NAG | CAH | CAI | HAH2 | 121.4° | 120.0° |
| NAG | CAH | CAI | CAJ | 0.6° | 180.0° |
| CAH | NAG | CAF | HAF | 1.1° | 0.1° |
| NAG | CAH | HAH1 | HAH2 | 115.7° | 120.0° |
| NAG | CAH | CAI | HAI1 | 121.4° | 60.0° |
| NAG | CAH | CAI | HAI2 | 122.6° | 59.9° |
| CAH | CAI | CAJ | HAI1 | 122.0° | 119.9° |
| CAH | CAI | CAJ | HAI2 | 122.0° | 120.0° |
| CAH | CAI | CAJ | CAK | 99.6° | 180.0° |
| CAI | CAH | NAG | HAG | 30.3° | 0.0° |
| CAI | CAH | HAH1 | HAH2 | 115.7° | 120.1° |
| CAH | CAI | HAI1 | HAI2 | 113.4° | 120.0° |
| CAH | CAI | CAJ | HAJ1 | 136.4° | 60.1° |
| CAH | CAI | CAJ | HAJ2 | 24.3° | 60.0° |
| CAI | CAJ | CAK | HAJ1 | 123.9° | 120.0° |
| CAI | CAJ | CAK | HAJ2 | 123.9° | 120.0° |
| CAI | CAJ | CAK | OAL | 121.7° | 0.0° |
| CAI | CAJ | CAK | OAP | 112.0° | 180.0° |
| CAJ | CAI | CAH | HAH1 | 122.0° | 60.1° |
| CAJ | CAI | CAH | HAH2 | 120.7° | 60.0° |
| CAJ | CAI | HAI1 | HAI2 | 113.4° | 120.1° |
| CAI | CAJ | HAJ1 | HAJ2 | 105.0° | 120.0° |
| CAJ | CAK | OAL | OAP | 126.7° | 180.0° |
| CAK | CAJ | CAI | HAI1 | 22.4° | 60.0° |
| CAK | CAJ | CAI | HAI2 | 138.4° | 60.0° |
| CAK | CAJ | HAJ1 | HAJ2 | 104.9° | 120.0° |
| CAJ | CAK | OAP | HAP | 123.2° | 180.0° |
| OAL | CAK | CAJ | HAJ1 | 2.2° | 120.0° |
| OAL | CAK | CAJ | HAJ2 | 114.4° | 120.0° |
| OAL | CAK | OAP | HAP | 0.0° | 0.1° |
| OAP | CAK | CAJ | HAJ1 | 124.1° | 60.0° |
| OAP | CAK | CAJ | HAJ2 | 11.9° | 60.0° |
| HAC | CAC | CAB | HAB | 0.1° | 0.3° |
| HAB | CAB | CAM | HAM | 3.7° | 0.0° |
| HAM | CAM | CAQ | HAQ | 3.7° | 0.1° |
| HAQ | CAQ | CAR | HAR | 0.0° | 0.1° |
| HAF | CAF | NAG | HAG | 122.0° | 179.9° |
| HAG | NAG | CAH | HAH1 | 151.7° | 120.0° |
| HAG | NAG | CAH | HAH2 | 91.0° | 120.0° |
| HAH1 | CAH | CAI | HAI1 | 0.1° | 180.0° |
| HAH1 | CAH | CAI | HAI2 | 116.0° | 60.0° |
| HAH2 | CAH | CAI | HAI1 | 117.2° | 60.0° |
| HAH2 | CAH | CAI | HAI2 | 1.3° | 180.0° |
| HAI1 | CAI | CAJ | HAJ1 | 101.5° | 180.0° |
| HAI1 | CAI | CAJ | HAJ2 | 146.3° | 59.9° |
| HAI2 | CAI | CAJ | HAJ1 | 14.4° | 60.0° |
| HAI2 | CAI | CAJ | HAJ2 | 97.7° | 180.0° |
