PSK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAA | CAJ | sing | 1.53Å | 1.53Å | |
| CAA | HAA1 | sing | 1.09Å | 1.10Å | |
| CAA | HAA2 | sing | 1.09Å | 1.10Å | |
| CAA | HAA3 | sing | 1.09Å | 1.10Å | |
| CAJ | CAQ | sing | 1.53Å | 1.54Å | |
| CAJ | HAJ1 | sing | 1.09Å | 1.10Å | |
| CAJ | HAJ2 | sing | 1.09Å | 1.10Å | |
| CAQ | OAG | sing | 1.43Å | 1.47Å | |
| CAQ | CAP | sing | 1.53Å | 1.54Å | |
| CAQ | HAQ | sing | 1.09Å | 1.10Å | |
| OAG | HOAG | sing | 0.97Å | 0.95Å | |
| CAP | CAB | sing | 1.53Å | 1.58Å | |
| CAP | CAN | sing | 1.51Å | 1.55Å | |
| CAP | HAP | sing | 1.09Å | 1.10Å | |
| CAB | HAB1 | sing | 1.09Å | 1.10Å | |
| CAB | HAB2 | sing | 1.09Å | 1.10Å | |
| CAB | HAB3 | sing | 1.09Å | 1.10Å | |
| CAN | OAE | doub | 1.21Å | 1.22Å | |
| CAN | CAL | sing | 1.51Å | 1.48Å | |
| CAL | P1 | sing | 1.82Å | 1.80Å | |
| CAL | HAL1 | sing | 1.09Å | 1.10Å | |
| CAL | HAL2 | sing | 1.09Å | 1.10Å | |
| P1 | OAH | doub | 1.48Å | 1.58Å | |
| P1 | OAF | sing | 1.61Å | 1.49Å | |
| P1 | HP1 | sing | 1.42Å | 1.42Å | |
| OAF | HOAF | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAJ | CAA | HAA1 | 109.5° | 109.5° |
| CAJ | CAA | HAA2 | 109.5° | 109.5° |
| CAJ | CAA | HAA3 | 109.4° | 109.5° |
| CAA | CAJ | CAQ | 113.7° | 109.5° |
| CAA | CAJ | HAJ1 | 108.1° | 109.5° |
| CAA | CAJ | HAJ2 | 107.1° | 109.5° |
| HAA1 | CAA | HAA2 | 109.5° | 109.4° |
| HAA1 | CAA | HAA3 | 109.5° | 109.5° |
| HAA2 | CAA | HAA3 | 109.5° | 109.5° |
| CAQ | CAJ | HAJ1 | 108.1° | 109.5° |
| CAQ | CAJ | HAJ2 | 107.1° | 109.5° |
| CAJ | CAQ | OAG | 111.2° | 109.5° |
| CAJ | CAQ | CAP | 112.2° | 109.5° |
| CAJ | CAQ | HAQ | 105.9° | 109.5° |
| HAJ1 | CAJ | HAJ2 | 112.8° | 109.4° |
| OAG | CAQ | CAP | 108.1° | 109.5° |
| OAG | CAQ | HAQ | 110.2° | 109.4° |
| CAQ | OAG | HOAG | 109.5° | 106.8° |
| CAP | CAQ | HAQ | 109.2° | 109.4° |
| CAQ | CAP | CAB | 112.2° | 109.5° |
| CAQ | CAP | CAN | 114.6° | 109.5° |
| CAQ | CAP | HAP | 104.4° | 109.4° |
| CAB | CAP | CAN | 111.2° | 109.5° |
| CAB | CAP | HAP | 108.3° | 109.5° |
| CAP | CAB | HAB1 | 109.5° | 109.5° |
| CAP | CAB | HAB2 | 109.4° | 109.4° |
| CAP | CAB | HAB3 | 109.4° | 109.5° |
| CAN | CAP | HAP | 105.5° | 109.4° |
| CAP | CAN | OAE | 124.3° | 120.1° |
| CAP | CAN | CAL | 116.1° | 120.0° |
| HAB1 | CAB | HAB2 | 109.4° | 109.5° |
| HAB1 | CAB | HAB3 | 109.5° | 109.5° |
| HAB2 | CAB | HAB3 | 109.5° | 109.5° |
| OAE | CAN | CAL | 119.6° | 120.0° |
| CAN | CAL | P1 | 113.0° | 109.4° |
| CAN | CAL | HAL1 | 108.3° | 109.5° |
| CAN | CAL | HAL2 | 107.5° | 109.5° |
| P1 | CAL | HAL1 | 108.3° | 109.5° |
| P1 | CAL | HAL2 | 107.5° | 109.5° |
| CAL | P1 | OAH | 112.7° | 109.5° |
| CAL | P1 | OAF | 107.0° | 109.4° |
| CAL | P1 | HP1 | 110.0° | 109.5° |
| HAL1 | CAL | HAL2 | 112.3° | 109.5° |
| OAH | P1 | OAF | 112.2° | 109.5° |
| OAH | P1 | HP1 | 104.5° | 109.5° |
| OAF | P1 | HP1 | 110.5° | 109.5° |
| P1 | OAF | HOAF | 109.5° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAJ | CAA | HAA1 | HAA2 | 120.0° | 120.0° |
| CAJ | CAA | HAA1 | HAA3 | 120.0° | 120.1° |
| CAJ | CAA | HAA2 | HAA3 | 120.0° | 120.1° |
| CAA | CAJ | CAQ | HAJ1 | 120.0° | 120.0° |
| CAA | CAJ | CAQ | HAJ2 | 118.1° | 120.0° |
| CAA | CAJ | HAJ1 | HAJ2 | 118.3° | 120.0° |
| CAA | CAJ | CAQ | OAG | 30.5° | 65.0° |
| CAA | CAJ | CAQ | CAP | 151.7° | 175.0° |
| CAA | CAJ | CAQ | HAQ | 89.2° | 55.0° |
| HAA1 | CAA | HAA2 | HAA3 | 120.0° | 120.0° |
| HAA1 | CAA | CAJ | CAQ | 171.5° | 59.9° |
| HAA1 | CAA | CAJ | HAJ1 | 68.5° | 60.1° |
| HAA1 | CAA | CAJ | HAJ2 | 53.3° | 180.0° |
| HAA2 | CAA | CAJ | CAQ | 51.5° | 60.0° |
| HAA2 | CAA | CAJ | HAJ1 | 171.5° | 180.0° |
| HAA2 | CAA | CAJ | HAJ2 | 66.7° | 60.0° |
| HAA3 | CAA | CAJ | CAQ | 68.5° | 180.0° |
| HAA3 | CAA | CAJ | HAJ1 | 51.5° | 60.0° |
| HAA3 | CAA | CAJ | HAJ2 | 173.3° | 60.0° |
| CAQ | CAJ | HAJ1 | HAJ2 | 118.3° | 120.0° |
| CAJ | CAQ | OAG | CAP | 123.6° | 120.0° |
| CAJ | CAQ | OAG | HAQ | 117.1° | 120.0° |
| CAJ | CAQ | CAP | HAQ | 117.1° | 120.0° |
| CAJ | CAQ | OAG | HOAG | 15.3° | 60.0° |
| CAJ | CAQ | CAP | CAB | 163.2° | 65.0° |
| CAJ | CAQ | CAP | CAN | 35.1° | 175.0° |
| CAJ | CAQ | CAP | HAP | 79.7° | 55.0° |
| HAJ1 | CAJ | CAQ | OAG | 89.5° | 175.0° |
| HAJ1 | CAJ | CAQ | CAP | 31.7° | 55.0° |
| HAJ1 | CAJ | CAQ | HAQ | 150.8° | 65.0° |
| HAJ2 | CAJ | CAQ | OAG | 148.6° | 55.1° |
| HAJ2 | CAJ | CAQ | CAP | 90.1° | 65.0° |
| HAJ2 | CAJ | CAQ | HAQ | 28.9° | 175.0° |
| OAG | CAQ | CAP | HAQ | 119.9° | 119.9° |
| OAG | CAQ | CAP | CAB | 73.8° | 55.1° |
| OAG | CAQ | CAP | CAN | 158.2° | 65.0° |
| OAG | CAQ | CAP | HAP | 43.3° | 175.1° |
| CAP | CAQ | OAG | HOAG | 139.0° | 60.0° |
| CAQ | CAP | CAB | CAN | 129.8° | 120.0° |
| CAQ | CAP | CAB | HAP | 114.7° | 120.0° |
| CAQ | CAP | CAN | HAP | 114.3° | 119.9° |
| CAQ | CAP | CAB | HAB1 | 43.4° | 60.0° |
| CAQ | CAP | CAB | HAB2 | 76.5° | 60.0° |
| CAQ | CAP | CAB | HAB3 | 163.4° | 180.0° |
| CAQ | CAP | CAN | OAE | 23.8° | 25.0° |
| CAQ | CAP | CAN | CAL | 156.5° | 155.0° |
| HAQ | CAQ | OAG | HOAG | 101.8° | 180.0° |
| HAQ | CAQ | CAP | CAB | 46.1° | 175.0° |
| HAQ | CAQ | CAP | CAN | 81.9° | 55.0° |
| HAQ | CAQ | CAP | HAP | 163.2° | 65.0° |
| CAB | CAP | CAN | HAP | 117.2° | 120.1° |
| CAP | CAB | HAB1 | HAB2 | 120.0° | 120.0° |
| CAP | CAB | HAB1 | HAB3 | 120.0° | 120.0° |
| CAP | CAB | HAB2 | HAB3 | 120.0° | 120.0° |
| CAB | CAP | CAN | OAE | 104.7° | 95.0° |
| CAB | CAP | CAN | CAL | 75.0° | 85.0° |
| CAN | CAP | CAB | HAB1 | 173.3° | 180.0° |
| CAN | CAP | CAB | HAB2 | 53.3° | 60.0° |
| CAN | CAP | CAB | HAB3 | 66.7° | 60.0° |
| CAP | CAN | OAE | CAL | 179.7° | 180.0° |
| CAP | CAN | CAL | P1 | 112.7° | 180.0° |
| CAP | CAN | CAL | HAL1 | 127.3° | 60.1° |
| CAP | CAN | CAL | HAL2 | 5.7° | 60.0° |
| HAP | CAP | CAB | HAB1 | 71.3° | 60.0° |
| HAP | CAP | CAB | HAB2 | 168.8° | 180.0° |
| HAP | CAP | CAB | HAB3 | 48.7° | 60.0° |
| HAP | CAP | CAN | OAE | 138.1° | 145.0° |
| HAP | CAP | CAN | CAL | 42.3° | 35.1° |
| HAB1 | CAB | HAB2 | HAB3 | 120.0° | 120.0° |
| OAE | CAN | CAL | P1 | 67.6° | 0.0° |
| OAE | CAN | CAL | HAL1 | 52.4° | 120.0° |
| OAE | CAN | CAL | HAL2 | 173.9° | 120.0° |
| CAN | CAL | P1 | HAL1 | 120.0° | 120.0° |
| CAN | CAL | P1 | HAL2 | 118.5° | 120.0° |
| CAN | CAL | HAL1 | HAL2 | 118.6° | 120.0° |
| CAN | CAL | P1 | OAH | 49.1° | 60.0° |
| CAN | CAL | P1 | OAF | 172.9° | 180.0° |
| CAN | CAL | P1 | HP1 | 67.0° | 60.0° |
| P1 | CAL | HAL1 | HAL2 | 118.5° | 120.0° |
| CAL | P1 | OAH | OAF | 120.8° | 120.0° |
| CAL | P1 | OAH | HP1 | 119.4° | 120.0° |
| CAL | P1 | OAF | HP1 | 119.7° | 120.0° |
| CAL | P1 | OAF | HOAF | 67.8° | 180.0° |
| HAL1 | CAL | P1 | OAH | 169.1° | 59.9° |
| HAL1 | CAL | P1 | OAF | 67.1° | 60.0° |
| HAL1 | CAL | P1 | HP1 | 53.0° | 180.0° |
| HAL2 | CAL | P1 | OAH | 69.3° | 180.0° |
| HAL2 | CAL | P1 | OAF | 54.4° | 60.0° |
| HAL2 | CAL | P1 | HP1 | 174.5° | 60.0° |
| OAH | P1 | OAF | HP1 | 116.2° | 120.0° |
| OAH | P1 | OAF | HOAF | 168.1° | 60.0° |
| HP1 | P1 | OAF | HOAF | 51.9° | 60.0° |
