JPS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAA | CAG | sing | 1.53Å | 1.54Å | |
| CAA | CA0 | sing | 1.53Å | 1.53Å | |
| CAA | CA1 | sing | 1.53Å | 1.53Å | |
| CAG | CAH | sing | 1.53Å | 1.54Å | |
| CAH | CAM | sing | 1.51Å | 1.53Å | |
| CAM | CAI | doub | 1.33Å | 1.35Å | Aromatic |
| CAM | SAK | sing | 1.76Å | 1.65Å | Aromatic |
| CAI | CAN | sing | 1.39Å | 1.35Å | Aromatic |
| SAK | CAO | sing | 1.76Å | 1.67Å | Aromatic |
| CAO | CAN | doub | 1.35Å | 1.40Å | Aromatic |
| CAO | CAQ | sing | 1.52Å | 1.49Å | |
| CAN | CAR | sing | 1.52Å | 1.55Å | |
| CAR | CAL | sing | 1.51Å | 1.53Å | |
| CAR | OAF | sing | 1.43Å | 1.45Å | |
| CAR | CAJ | sing | 1.53Å | 1.54Å | |
| CAL | OAC | doub | 1.21Å | 1.23Å | |
| CAL | OAB | sing | 1.34Å | 1.25Å | |
| CAJ | CAP | sing | 1.53Å | 1.55Å | |
| CAP | OAD | sing | 1.43Å | 1.44Å | |
| CAP | CAQ | sing | 1.53Å | 1.52Å | |
| CAQ | OAE | sing | 1.43Å | 1.45Å | |
| CA0 | CA1 | sing | 1.53Å | 1.51Å | |
| CAA | HAA | sing | 1.09Å | 1.10Å | |
| CAG | HAG1 | sing | 1.09Å | 1.10Å | |
| CAG | HAG2 | sing | 1.09Å | 1.10Å | |
| CA0 | HA01 | sing | 1.09Å | 1.10Å | |
| CA0 | HA02 | sing | 1.09Å | 1.10Å | |
| CA1 | HA11 | sing | 1.09Å | 1.10Å | |
| CA1 | HA12 | sing | 1.09Å | 1.10Å | |
| CAH | HAH1 | sing | 1.09Å | 1.10Å | |
| CAH | HAH2 | sing | 1.09Å | 1.10Å | |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| CAQ | HAQ | sing | 1.09Å | 1.10Å | |
| OAF | HAF | sing | 0.97Å | 0.95Å | |
| CAJ | HAJ1 | sing | 1.09Å | 1.10Å | |
| CAJ | HAJ2 | sing | 1.09Å | 1.10Å | |
| OAB | HAB | sing | 0.97Å | 0.95Å | |
| CAP | HAP | sing | 1.09Å | 1.10Å | |
| OAD | HAD | sing | 0.97Å | 0.95Å | |
| OAE | HAE | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAG | CAA | CA0 | 115.5° | 117.4° |
| CAG | CAA | CA1 | 115.9° | 117.5° |
| CAA | CAG | CAH | 114.1° | 109.4° |
| CAG | CAA | HAA | 95.0° | 115.6° |
| CAA | CAG | HAG1 | 108.0° | 109.5° |
| CAA | CAG | HAG2 | 106.9° | 109.5° |
| CA0 | CAA | CA1 | 59.2° | 60.0° |
| CAA | CA0 | CA1 | 60.2° | 60.0° |
| CA0 | CAA | HAA | 135.6° | 117.5° |
| CAA | CA0 | HA01 | 130.8° | 117.6° |
| CAA | CA0 | HA02 | 135.9° | 117.5° |
| CAA | CA1 | CA0 | 60.6° | 60.0° |
| CA1 | CAA | HAA | 135.3° | 117.5° |
| CAA | CA1 | HA11 | 130.6° | 117.5° |
| CAA | CA1 | HA12 | 135.7° | 117.5° |
| CAG | CAH | CAM | 107.9° | 109.4° |
| CAH | CAG | HAG1 | 107.9° | 109.5° |
| CAH | CAG | HAG2 | 106.9° | 109.5° |
| CAG | CAH | HAH1 | 110.0° | 109.5° |
| CAG | CAH | HAH2 | 110.3° | 109.5° |
| CAH | CAM | CAI | 129.0° | 125.2° |
| CAH | CAM | SAK | 122.1° | 125.2° |
| CAM | CAH | HAH1 | 110.0° | 109.5° |
| CAM | CAH | HAH2 | 110.3° | 109.5° |
| CAI | CAM | SAK | 108.9° | 109.6° |
| CAM | CAI | CAN | 116.1° | 115.7° |
| CAM | CAI | HAI | 121.9° | 122.2° |
| CAM | SAK | CAO | 95.2° | 91.1° |
| CAI | CAN | CAO | 111.0° | 113.7° |
| CAI | CAN | CAR | 128.6° | 123.5° |
| CAN | CAI | HAI | 122.0° | 122.2° |
| SAK | CAO | CAN | 108.8° | 110.0° |
| SAK | CAO | CAQ | 127.0° | 125.2° |
| CAN | CAO | CAQ | 124.1° | 124.8° |
| CAO | CAN | CAR | 120.4° | 122.9° |
| CAO | CAQ | CAP | 112.5° | 108.7° |
| CAO | CAQ | OAE | 109.3° | 109.6° |
| CAO | CAQ | HAQ | 109.3° | 109.5° |
| CAN | CAR | CAL | 108.9° | 109.6° |
| CAN | CAR | OAF | 111.0° | 109.6° |
| CAN | CAR | CAJ | 111.5° | 108.8° |
| CAL | CAR | OAF | 105.6° | 109.6° |
| CAL | CAR | CAJ | 112.8° | 109.5° |
| CAR | CAL | OAC | 114.1° | 120.1° |
| CAR | CAL | OAB | 120.8° | 120.0° |
| OAF | CAR | CAJ | 106.8° | 109.7° |
| CAR | OAF | HAF | 109.5° | 114.0° |
| CAR | CAJ | CAP | 109.1° | 109.3° |
| CAR | CAJ | HAJ1 | 109.6° | 109.5° |
| CAR | CAJ | HAJ2 | 109.7° | 109.6° |
| OAC | CAL | OAB | 125.1° | 120.0° |
| CAL | OAB | HAB | 109.5° | 117.0° |
| CAJ | CAP | OAD | 109.2° | 109.6° |
| CAJ | CAP | CAQ | 111.4° | 108.8° |
| CAP | CAJ | HAJ1 | 109.6° | 109.5° |
| CAP | CAJ | HAJ2 | 109.7° | 109.5° |
| CAJ | CAP | HAP | 107.4° | 109.5° |
| OAD | CAP | CAQ | 106.3° | 109.5° |
| OAD | CAP | HAP | 112.4° | 109.6° |
| CAP | OAD | HAD | 109.5° | 114.0° |
| CAP | CAQ | OAE | 114.3° | 109.7° |
| CAP | CAQ | HAQ | 103.6° | 109.6° |
| CAQ | CAP | HAP | 110.2° | 109.8° |
| OAE | CAQ | HAQ | 107.3° | 109.7° |
| CAQ | OAE | HAE | 109.5° | 114.0° |
| CA1 | CA0 | HA01 | 130.8° | 117.5° |
| CA1 | CA0 | HA02 | 135.9° | 117.5° |
| CA0 | CA1 | HA11 | 130.6° | 117.5° |
| CA0 | CA1 | HA12 | 135.7° | 117.5° |
| HAG1 | CAG | HAG2 | 113.2° | 109.5° |
| HA01 | CA0 | HA02 | 74.9° | 115.5° |
| HA11 | CA1 | HA12 | 75.1° | 115.5° |
| HAH1 | CAH | HAH2 | 108.3° | 109.5° |
| HAJ1 | CAJ | HAJ2 | 109.1° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAG | CAA | CA0 | CA1 | 106.2° | 107.5° |
| CAG | CAA | CA0 | HAA | 128.8° | 145.0° |
| CAG | CAA | CA1 | HAA | 129.0° | 145.1° |
| CAA | CAG | CAH | HAG1 | 120.0° | 120.0° |
| CAA | CAG | CAH | HAG2 | 117.9° | 120.0° |
| CAA | CAG | CAH | CAM | 169.2° | 180.0° |
| CAA | CAG | HAG1 | HAG2 | 118.1° | 120.0° |
| CAG | CAA | CA0 | HA01 | 13.8° | 0.0° |
| CAG | CAA | CA0 | HA02 | 127.1° | 145.0° |
| CAG | CAA | CA1 | HA11 | 134.4° | 145.0° |
| CAG | CAA | CA1 | HA12 | 21.2° | 0.0° |
| CAA | CAG | CAH | HAH1 | 70.8° | 60.0° |
| CAA | CAG | CAH | HAH2 | 48.6° | 60.0° |
| CA0 | CAA | CA1 | HAA | 125.5° | 107.5° |
| CA0 | CAA | CAG | CAH | 166.2° | 175.0° |
| CAA | CA0 | CA1 | HA01 | 120.0° | 107.5° |
| CAA | CA0 | CA1 | HA02 | 126.7° | 107.5° |
| CA0 | CAA | CAG | HAG1 | 46.2° | 55.0° |
| CA0 | CAA | CAG | HAG2 | 75.9° | 65.0° |
| CAA | CA0 | HA01 | HA02 | 138.5° | 145.7° |
| CA0 | CAA | CA1 | HA11 | 120.0° | 107.6° |
| CA0 | CAA | CA1 | HA12 | 126.8° | 107.5° |
| CA1 | CAA | CAG | CAH | 127.4° | 116.4° |
| CA1 | CAA | CAG | HAG1 | 112.6° | 123.6° |
| CA1 | CAA | CAG | HAG2 | 9.4° | 3.6° |
| CAA | CA1 | HA11 | HA12 | 138.4° | 145.7° |
| CAG | CAH | CAM | HAH1 | 120.0° | 120.0° |
| CAG | CAH | CAM | HAH2 | 120.6° | 120.0° |
| CAG | CAH | CAM | CAI | 118.3° | 90.0° |
| CAG | CAH | CAM | SAK | 62.2° | 90.3° |
| CAH | CAG | CAA | HAA | 19.4° | 29.3° |
| CAH | CAG | HAG1 | HAG2 | 118.1° | 120.0° |
| CAG | CAH | HAH1 | HAH2 | 120.7° | 120.0° |
| CAH | CAM | CAI | SAK | 179.5° | 179.7° |
| CAH | CAM | CAI | CAN | 179.8° | 180.0° |
| CAH | CAM | SAK | CAO | 179.9° | 180.0° |
| CAM | CAH | CAG | HAG1 | 49.2° | 60.0° |
| CAM | CAH | CAG | HAG2 | 72.8° | 60.0° |
| CAM | CAH | HAH1 | HAH2 | 120.6° | 120.0° |
| CAH | CAM | CAI | HAI | 0.2° | 0.0° |
| CAM | CAI | CAN | HAI | 180.0° | 179.9° |
| CAI | CAM | SAK | CAO | 0.3° | 0.2° |
| CAM | CAI | CAN | CAO | 0.0° | 0.1° |
| CAM | CAI | CAN | CAR | 179.0° | 180.0° |
| CAI | CAM | CAH | HAH1 | 121.7° | 30.0° |
| CAI | CAM | CAH | HAH2 | 2.3° | 150.0° |
| SAK | CAM | CAI | CAN | 0.2° | 0.2° |
| CAM | SAK | CAO | CAN | 0.3° | 0.2° |
| CAM | SAK | CAO | CAQ | 176.8° | 180.0° |
| SAK | CAM | CAH | HAH1 | 57.8° | 149.7° |
| SAK | CAM | CAH | HAH2 | 177.2° | 29.7° |
| SAK | CAM | CAI | HAI | 179.8° | 179.7° |
| CAI | CAN | CAO | SAK | 0.2° | 0.1° |
| CAI | CAN | CAO | CAR | 179.1° | 179.9° |
| CAI | CAN | CAO | CAQ | 177.0° | 179.9° |
| CAI | CAN | CAR | CAL | 33.3° | 42.8° |
| CAI | CAN | CAR | OAF | 82.5° | 77.6° |
| CAI | CAN | CAR | CAJ | 158.5° | 162.5° |
| SAK | CAO | CAN | CAQ | 177.2° | 179.8° |
| SAK | CAO | CAN | CAR | 179.3° | 179.8° |
| SAK | CAO | CAQ | CAP | 168.8° | 163.7° |
| SAK | CAO | CAQ | OAE | 40.6° | 43.9° |
| SAK | CAO | CAQ | HAQ | 76.6° | 76.5° |
| CAO | CAN | CAR | CAL | 145.5° | 137.1° |
| CAO | CAN | CAR | OAF | 98.6° | 102.5° |
| CAO | CAN | CAR | CAJ | 20.4° | 17.4° |
| CAN | CAO | CAQ | CAP | 14.5° | 16.4° |
| CAN | CAO | CAQ | OAE | 142.7° | 136.3° |
| CAO | CAN | CAI | HAI | 180.0° | 179.8° |
| CAN | CAO | CAQ | HAQ | 100.1° | 103.3° |
| CAQ | CAO | CAN | CAR | 2.0° | 0.0° |
| CAO | CAQ | CAP | CAJ | 45.2° | 49.8° |
| CAO | CAQ | CAP | OAD | 164.1° | 169.6° |
| CAO | CAQ | CAP | OAE | 125.5° | 119.8° |
| CAO | CAQ | CAP | HAQ | 118.0° | 119.7° |
| CAO | CAQ | OAE | HAQ | 118.5° | 120.3° |
| CAO | CAQ | CAP | HAP | 73.9° | 70.1° |
| CAO | CAQ | OAE | HAE | 138.2° | 59.9° |
| CAN | CAR | CAL | OAF | 119.3° | 120.3° |
| CAN | CAR | CAL | CAJ | 124.3° | 119.2° |
| CAN | CAR | OAF | CAJ | 121.7° | 119.3° |
| CAN | CAR | CAL | OAC | 81.6° | 95.0° |
| CAN | CAR | CAL | OAB | 98.9° | 85.1° |
| CAN | CAR | CAJ | CAP | 49.8° | 51.2° |
| CAR | CAN | CAI | HAI | 1.0° | 0.0° |
| CAN | CAR | OAF | HAF | 89.6° | 60.0° |
| CAN | CAR | CAJ | HAJ1 | 169.8° | 171.1° |
| CAN | CAR | CAJ | HAJ2 | 70.4° | 68.7° |
| CAL | CAR | OAF | CAJ | 120.4° | 120.3° |
| CAR | CAL | OAC | OAB | 179.4° | 179.9° |
| CAL | CAR | CAJ | CAP | 172.7° | 171.0° |
| CAL | CAR | OAF | HAF | 152.5° | 60.3° |
| CAL | CAR | CAJ | HAJ1 | 67.3° | 69.1° |
| CAL | CAR | CAJ | HAJ2 | 52.5° | 51.0° |
| CAR | CAL | OAB | HAB | 179.4° | 180.0° |
| OAF | CAR | CAL | OAC | 37.7° | 144.7° |
| OAF | CAR | CAL | OAB | 141.8° | 35.3° |
| OAF | CAR | CAJ | CAP | 71.6° | 68.7° |
| OAF | CAR | CAJ | HAJ1 | 48.4° | 51.3° |
| OAF | CAR | CAJ | HAJ2 | 168.2° | 171.4° |
| CAJ | CAR | CAL | OAC | 154.0° | 24.2° |
| CAJ | CAR | CAL | OAB | 25.4° | 155.7° |
| CAR | CAJ | CAP | HAJ1 | 120.0° | 119.9° |
| CAR | CAJ | CAP | HAJ2 | 120.2° | 120.0° |
| CAR | CAJ | CAP | OAD | 178.6° | 169.6° |
| CAR | CAJ | CAP | CAQ | 64.3° | 70.7° |
| CAJ | CAR | OAF | HAF | 32.1° | 179.4° |
| CAR | CAJ | HAJ1 | HAJ2 | 120.1° | 120.2° |
| CAR | CAJ | CAP | HAP | 56.4° | 49.4° |
| OAC | CAL | OAB | HAB | 0.0° | 0.0° |
| CAJ | CAP | OAD | CAQ | 120.3° | 119.3° |
| CAJ | CAP | OAD | HAP | 119.1° | 120.2° |
| CAJ | CAP | CAQ | HAP | 119.1° | 119.9° |
| CAJ | CAP | CAQ | OAE | 170.7° | 169.6° |
| CAJ | CAP | CAQ | HAQ | 72.8° | 69.8° |
| CAP | CAJ | HAJ1 | HAJ2 | 120.2° | 120.0° |
| CAJ | CAP | OAD | HAD | 34.2° | 180.0° |
| OAD | CAP | CAQ | HAP | 122.0° | 120.3° |
| OAD | CAP | CAQ | OAE | 70.4° | 70.6° |
| OAD | CAP | CAQ | HAQ | 46.1° | 49.9° |
| OAD | CAP | CAJ | HAJ1 | 58.6° | 49.6° |
| OAD | CAP | CAJ | HAJ2 | 61.3° | 70.4° |
| CAP | CAQ | OAE | HAQ | 114.4° | 120.5° |
| CAQ | CAP | CAJ | HAJ1 | 175.7° | 169.3° |
| CAQ | CAP | CAJ | HAJ2 | 55.8° | 49.3° |
| CAQ | CAP | OAD | HAD | 86.1° | 60.7° |
| CAP | CAQ | OAE | HAE | 94.6° | 179.2° |
| OAE | CAQ | CAP | HAP | 51.6° | 49.7° |
| CA1 | CA0 | HA01 | HA02 | 138.5° | 145.7° |
| CA0 | CA1 | HA11 | HA12 | 138.4° | 145.7° |
| HAA | CAA | CAG | HAG1 | 100.6° | 90.6° |
| HAA | CAA | CAG | HAG2 | 137.3° | 149.3° |
| HAA | CAA | CA0 | HA01 | 115.0° | 145.0° |
| HAA | CAA | CA0 | HA02 | 1.7° | 0.0° |
| HAA | CAA | CA1 | HA11 | 5.4° | 0.1° |
| HAA | CAA | CA1 | HA12 | 107.8° | 145.0° |
| HAG1 | CAG | CAH | HAH1 | 169.2° | 180.0° |
| HAG1 | CAG | CAH | HAH2 | 71.4° | 59.9° |
| HAG2 | CAG | CAH | HAH1 | 47.2° | 59.9° |
| HAG2 | CAG | CAH | HAH2 | 166.6° | NaN° |
| HA01 | CA0 | CA1 | HA11 | 120.0° | 145.0° |
| HA01 | CA0 | CA1 | HA12 | 6.7° | 0.0° |
| HA02 | CA0 | CA1 | HA11 | 6.7° | 0.0° |
| HA02 | CA0 | CA1 | HA12 | 106.6° | 145.0° |
| HAQ | CAQ | CAP | HAP | 168.1° | 170.3° |
| HAQ | CAQ | OAE | HAE | 19.8° | 60.4° |
| HAJ1 | CAJ | CAP | HAP | 63.5° | 70.6° |
| HAJ2 | CAJ | CAP | HAP | 176.6° | 169.4° |
| HAP | CAP | OAD | HAD | 153.2° | 59.8° |
