POR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| FE | NA | sing | 1.87Å | 2.01Å | |
| FE | NB | sing | 1.89Å | 2.00Å | |
| FE | NC | sing | 1.86Å | 2.02Å | |
| FE | ND | sing | 1.89Å | 1.99Å | |
| CHA | C1A | doub | 1.40Å | 1.36Å | |
| CHA | C4D | sing | 1.39Å | 1.38Å | |
| CHA | HHA | sing | 1.08Å | 1.08Å | |
| CHB | C4A | sing | 1.40Å | 1.42Å | |
| CHB | C1B | doub | 1.39Å | 1.38Å | |
| CHB | HHB | sing | 1.08Å | 1.08Å | |
| CHC | C4B | doub | 1.39Å | 1.39Å | |
| CHC | C1C | sing | 1.40Å | 1.37Å | |
| CHC | HHC | sing | 1.08Å | 1.08Å | |
| CHD | C4C | doub | 1.40Å | 1.36Å | |
| CHD | C1D | sing | 1.39Å | 1.35Å | |
| CHD | HHD | sing | 1.08Å | 1.08Å | |
| NA | C1A | sing | 1.36Å | 1.40Å | |
| NA | C4A | doub | 1.37Å | 1.40Å | |
| C1A | C2A | sing | 1.43Å | 1.44Å | |
| C2A | C3A | doub | 1.35Å | 1.32Å | |
| C2A | H2A | sing | 1.08Å | 1.08Å | |
| C3A | C4A | sing | 1.43Å | 1.45Å | |
| C3A | H3A | sing | 1.08Å | 1.08Å | |
| NB | C1B | sing | 1.35Å | 1.40Å | |
| NB | C4B | sing | 1.35Å | 1.40Å | |
| C1B | C2B | sing | 1.44Å | 1.47Å | |
| C2B | C3B | doub | 1.35Å | 1.34Å | |
| C2B | H2B | sing | 1.08Å | 1.08Å | |
| C3B | C4B | sing | 1.44Å | 1.41Å | |
| C3B | H3B | sing | 1.08Å | 1.08Å | |
| NC | C1C | doub | 1.36Å | 1.41Å | |
| NC | C4C | sing | 1.37Å | 1.38Å | |
| C1C | C2C | sing | 1.43Å | 1.44Å | |
| C2C | C3C | doub | 1.35Å | 1.36Å | |
| C2C | H2C | sing | 1.08Å | 1.08Å | |
| C3C | C4C | sing | 1.43Å | 1.44Å | |
| C3C | H3C | sing | 1.08Å | 1.08Å | |
| ND | C1D | sing | 1.36Å | 1.39Å | Aromatic |
| ND | C4D | sing | 1.35Å | 1.39Å | Aromatic |
| C1D | C2D | doub | 1.44Å | 1.43Å | Aromatic |
| C2D | C3D | sing | 1.35Å | 1.36Å | Aromatic |
| C2D | H2D | sing | 1.08Å | 1.08Å | |
| C3D | C4D | doub | 1.43Å | 1.44Å | Aromatic |
| C3D | H3D | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| NA | FE | NB | 90.7° | 90.9° |
| NA | FE | NC | 178.5° | 157.1° |
| NA | FE | ND | 90.4° | 90.9° |
| FE | NA | C1A | 125.8° | 127.8° |
| FE | NA | C4A | 127.3° | 128.0° |
| NB | FE | NC | 88.7° | 90.9° |
| NB | FE | ND | 178.1° | 169.8° |
| FE | NB | C1B | 124.9° | 127.6° |
| FE | NB | C4B | 128.1° | 127.5° |
| NC | FE | ND | 90.2° | 91.2° |
| FE | NC | C1C | 127.7° | 127.9° |
| FE | NC | C4C | 124.6° | 127.8° |
| FE | ND | C1D | 126.2° | 127.4° |
| FE | ND | C4D | 127.0° | 127.7° |
| C1A | CHA | C4D | 124.8° | 118.2° |
| C1A | CHA | HHA | 117.6° | 120.9° |
| CHA | C1A | NA | 126.2° | 126.8° |
| CHA | C1A | C2A | 124.8° | 122.2° |
| C4D | CHA | HHA | 117.6° | 120.8° |
| CHA | C4D | ND | 125.7° | 125.2° |
| CHA | C4D | C3D | 123.1° | 124.9° |
| C4A | CHB | C1B | 126.6° | 118.2° |
| C4A | CHB | HHB | 116.7° | 121.0° |
| CHB | C4A | NA | 121.2° | 126.6° |
| CHB | C4A | C3A | 123.1° | 122.5° |
| C1B | CHB | HHB | 116.7° | 120.8° |
| CHB | C1B | NB | 124.2° | 125.9° |
| CHB | C1B | C2B | 123.6° | 125.1° |
| C4B | CHC | C1C | 124.1° | 117.9° |
| C4B | CHC | HHC | 118.0° | 121.0° |
| CHC | C4B | NB | 125.0° | 126.1° |
| CHC | C4B | C3B | 122.9° | 124.8° |
| C1C | CHC | HHC | 118.0° | 121.1° |
| CHC | C1C | NC | 124.8° | 126.8° |
| CHC | C1C | C2C | 125.6° | 122.4° |
| C4C | CHD | C1D | 128.3° | 118.5° |
| C4C | CHD | HHD | 115.9° | 120.7° |
| CHD | C4C | NC | 123.6° | 126.5° |
| CHD | C4C | C3C | 126.3° | 122.6° |
| C1D | CHD | HHD | 115.8° | 120.8° |
| CHD | C1D | ND | 123.3° | 125.9° |
| CHD | C1D | C2D | 126.0° | 124.8° |
| C1A | NA | C4A | 106.7° | 104.2° |
| NA | C1A | C2A | 108.1° | 111.0° |
| NA | C4A | C3A | 104.0° | 110.8° |
| C1A | C2A | C3A | 105.8° | 106.2° |
| C1A | C2A | H2A | 127.1° | 126.6° |
| C3A | C2A | H2A | 127.1° | 127.2° |
| C2A | C3A | C4A | 109.9° | 106.4° |
| C2A | C3A | H3A | 125.0° | 127.0° |
| C4A | C3A | H3A | 125.0° | 126.5° |
| C1B | NB | C4B | 106.1° | 104.9° |
| NB | C1B | C2B | 104.8° | 108.9° |
| NB | C4B | C3B | 109.7° | 109.1° |
| C1B | C2B | C3B | 107.1° | 106.1° |
| C1B | C2B | H2B | 126.4° | 126.3° |
| C3B | C2B | H2B | 126.4° | 127.6° |
| C2B | C3B | C4B | 105.6° | 105.9° |
| C2B | C3B | H3B | 127.2° | 127.6° |
| C4B | C3B | H3B | 127.2° | 126.4° |
| C1C | NC | C4C | 105.8° | 104.2° |
| NC | C1C | C2C | 108.7° | 110.7° |
| NC | C4C | C3C | 109.5° | 110.8° |
| C1C | C2C | C3C | 107.0° | 106.4° |
| C1C | C2C | H2C | 126.5° | 126.5° |
| C3C | C2C | H2C | 126.5° | 127.1° |
| C2C | C3C | C4C | 107.0° | 106.4° |
| C2C | C3C | H3C | 126.5° | 127.1° |
| C4C | C3C | H3C | 126.5° | 126.5° |
| C1D | ND | C4D | 106.1° | 104.9° |
| ND | C1D | C2D | 110.7° | 109.2° |
| ND | C4D | C3D | 107.4° | 109.8° |
| C1D | C2D | C3D | 105.5° | 106.2° |
| C1D | C2D | H2D | 127.2° | 126.3° |
| C3D | C2D | H2D | 127.2° | 127.5° |
| C2D | C3D | C4D | 109.1° | 106.0° |
| C2D | C3D | H3D | 125.5° | 127.5° |
| C4D | C3D | H3D | 125.5° | 126.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| NA | FE | NB | NC | 178.7° | 157.2° |
| NA | FE | NB | ND | 125.1° | 100.6° |
| NA | FE | NC | ND | 111.6° | 95.3° |
| FE | NA | C1A | CHA | 4.2° | 11.0° |
| FE | NA | C4A | CHB | 20.5° | 10.8° |
| FE | NA | C1A | C4A | 175.1° | 177.3° |
| FE | NA | C1A | C2A | 173.8° | 171.3° |
| FE | NA | C4A | C3A | 164.4° | 171.3° |
| NA | FE | NB | C1B | 14.7° | 11.5° |
| NA | FE | NB | C4B | 177.7° | 169.1° |
| NA | FE | NC | C1C | 70.9° | 91.6° |
| NA | FE | NC | C4C | 126.8° | 91.6° |
| NA | FE | ND | C1D | 167.9° | 168.2° |
| NA | FE | ND | C4D | 1.5° | 12.7° |
| NB | FE | NC | ND | 178.5° | 170.0° |
| FE | NB | C1B | CHB | 23.0° | 20.8° |
| FE | NB | C4B | CHC | 9.2° | 21.9° |
| NB | FE | NA | C1A | 179.9° | 173.5° |
| NB | FE | NA | C4A | 6.0° | 3.1° |
| FE | NB | C1B | C4B | 169.8° | 179.6° |
| FE | NB | C1B | C2B | 173.6° | 157.4° |
| FE | NB | C4B | C3B | 171.8° | 157.8° |
| NB | FE | NC | C1C | 4.0° | 3.0° |
| NB | FE | NC | C4C | 166.3° | 173.8° |
| NB | FE | ND | C1D | 67.0° | 91.2° |
| NB | FE | ND | C4D | 123.7° | 87.9° |
| FE | NC | C1C | CHC | 10.0° | 10.4° |
| FE | NC | C4C | CHD | 19.1° | 11.8° |
| NC | FE | NA | C1A | 113.1° | 91.8° |
| NC | FE | NA | C4A | 72.8° | 91.5° |
| NC | FE | NB | C1B | 163.9° | 168.7° |
| NC | FE | NB | C4B | 3.6° | 11.9° |
| FE | NC | C1C | C4C | 165.0° | 177.4° |
| FE | NC | C1C | C2C | 159.4° | 170.4° |
| FE | NC | C4C | C3C | 168.9° | 170.6° |
| NC | FE | ND | C1D | 13.5° | 11.0° |
| NC | FE | ND | C4D | 177.2° | 169.9° |
| FE | ND | C4D | CHA | 2.3° | 23.9° |
| FE | ND | C1D | CHD | 15.2° | 20.2° |
| ND | FE | NA | C1A | 1.5° | 3.5° |
| ND | FE | NA | C4A | 175.6° | 173.1° |
| ND | FE | NB | C1B | 110.4° | 89.2° |
| ND | FE | NB | C4B | 57.1° | 90.3° |
| ND | FE | NC | C1C | 177.5° | 173.0° |
| ND | FE | NC | C4C | 15.2° | 3.8° |
| FE | ND | C1D | C4D | 171.2° | 179.3° |
| FE | ND | C1D | C2D | 164.7° | 159.8° |
| FE | ND | C4D | C3D | 160.4° | 160.1° |
| C1A | CHA | C4D | HHA | 180.0° | 179.9° |
| CHA | C1A | NA | C2A | 169.6° | 177.7° |
| CHA | C1A | NA | C4A | 179.3° | 166.2° |
| CHA | C1A | C2A | C3A | 165.6° | 170.5° |
| CHA | C1A | C2A | H2A | 14.4° | 9.7° |
| C1A | CHA | C4D | ND | 0.4° | 15.2° |
| C1A | CHA | C4D | C3D | 154.5° | 169.4° |
| C4D | CHA | C1A | NA | 3.8° | 2.5° |
| C4D | CHA | C1A | C2A | 171.7° | 179.9° |
| CHA | C4D | ND | C1D | 168.8° | 156.8° |
| CHA | C4D | ND | C3D | 158.1° | 176.0° |
| CHA | C4D | C3D | C2D | 170.5° | 164.4° |
| CHA | C4D | C3D | H3D | 9.5° | 15.6° |
| HHA | CHA | C1A | NA | 176.2° | 177.6° |
| HHA | CHA | C1A | C2A | 8.3° | 0.1° |
| HHA | CHA | C4D | ND | 179.6° | 164.8° |
| HHA | CHA | C4D | C3D | 25.5° | 10.6° |
| C4A | CHB | C1B | HHB | 180.0° | 180.0° |
| CHB | C4A | NA | C1A | 164.5° | 166.5° |
| CHB | C4A | NA | C3A | 143.8° | 178.0° |
| CHB | C4A | C3A | C2A | 167.4° | 170.8° |
| CHB | C4A | C3A | H3A | 12.5° | 9.1° |
| C4A | CHB | C1B | NB | 7.0° | 12.1° |
| C4A | CHB | C1B | C2B | 152.3° | 165.9° |
| C1B | CHB | C4A | NA | 15.8° | 3.9° |
| C1B | CHB | C4A | C3A | 152.6° | 178.4° |
| CHB | C1B | NB | C2B | 150.6° | 178.2° |
| CHB | C1B | NB | C4B | 167.1° | 159.6° |
| CHB | C1B | C2B | C3B | 176.9° | 167.5° |
| CHB | C1B | C2B | H2B | 3.1° | 12.5° |
| HHB | CHB | C4A | NA | 164.2° | 176.1° |
| HHB | CHB | C4A | C3A | 27.3° | 1.6° |
| HHB | CHB | C1B | NB | 173.0° | 167.8° |
| HHB | CHB | C1B | C2B | 27.7° | 14.2° |
| C4B | CHC | C1C | HHC | 180.0° | 179.9° |
| CHC | C4B | NB | C1B | 160.2° | 158.5° |
| CHC | C4B | NB | C3B | 162.7° | 179.8° |
| CHC | C4B | C3B | C2B | 177.2° | 167.1° |
| CHC | C4B | C3B | H3B | 2.8° | 12.9° |
| C4B | CHC | C1C | NC | 14.8° | 3.0° |
| C4B | CHC | C1C | C2C | 152.9° | 177.8° |
| C1C | CHC | C4B | NB | 14.4° | 13.4° |
| C1C | CHC | C4B | C3B | 174.9° | 166.4° |
| CHC | C1C | NC | C2C | 169.4° | 179.2° |
| CHC | C1C | NC | C4C | 175.0° | 167.0° |
| CHC | C1C | C2C | C3C | 177.9° | 171.3° |
| CHC | C1C | C2C | H2C | 2.1° | 8.7° |
| HHC | CHC | C4B | NB | 165.6° | 166.6° |
| HHC | CHC | C4B | C3B | 5.1° | 13.7° |
| HHC | CHC | C1C | NC | 165.2° | 177.0° |
| HHC | CHC | C1C | C2C | 27.1° | 2.1° |
| C4C | CHD | C1D | HHD | 180.0° | 179.8° |
| CHD | C4C | NC | C1C | 175.4° | 165.7° |
| CHD | C4C | NC | C3C | 172.1° | 177.7° |
| CHD | C4C | C3C | C2C | 176.8° | 170.3° |
| CHD | C4C | C3C | H3C | 3.2° | 9.7° |
| C4C | CHD | C1D | ND | 14.7° | 11.4° |
| C4C | CHD | C1D | C2D | 165.2° | 168.6° |
| C1D | CHD | C4C | NC | 17.1° | 4.8° |
| C1D | CHD | C4C | C3C | 172.2° | 177.8° |
| CHD | C1D | ND | C2D | 179.9° | 180.0° |
| CHD | C1D | ND | C4D | 173.7° | 160.6° |
| CHD | C1D | C2D | C3D | 179.2° | 167.4° |
| CHD | C1D | C2D | H2D | 0.8° | 12.6° |
| HHD | CHD | C4C | NC | 162.9° | 175.4° |
| HHD | CHD | C4C | C3C | 7.8° | 2.0° |
| HHD | CHD | C1D | ND | 165.3° | 168.3° |
| HHD | CHD | C1D | C2D | 14.8° | 11.7° |
| NA | C1A | C2A | C3A | 4.1° | 7.3° |
| NA | C1A | C2A | H2A | 175.9° | 172.5° |
| C1A | NA | C4A | C3A | 20.7° | 11.5° |
| C4A | NA | C1A | C2A | 11.1° | 11.5° |
| NA | C4A | C3A | C2A | 24.5° | 7.3° |
| NA | C4A | C3A | H3A | 155.5° | 172.8° |
| C1A | C2A | C3A | H2A | 180.0° | 179.8° |
| C1A | C2A | C3A | C4A | 17.5° | 0.0° |
| C1A | C2A | C3A | H3A | 162.5° | 179.9° |
| C2A | C3A | C4A | H3A | 180.0° | 179.9° |
| H2A | C2A | C3A | C4A | 162.5° | 179.8° |
| H2A | C2A | C3A | H3A | 17.6° | 0.3° |
| NB | C1B | C2B | C3B | 26.0° | 14.3° |
| NB | C1B | C2B | H2B | 154.0° | 165.7° |
| C1B | NB | C4B | C3B | 2.5° | 21.7° |
| C4B | NB | C1B | C2B | 16.5° | 22.1° |
| NB | C4B | C3B | C2B | 14.1° | 13.1° |
| NB | C4B | C3B | H3B | 165.9° | 166.8° |
| C1B | C2B | C3B | H2B | 180.0° | 180.0° |
| C1B | C2B | C3B | C4B | 24.2° | 0.7° |
| C1B | C2B | C3B | H3B | 155.8° | 179.4° |
| C2B | C3B | C4B | H3B | 180.0° | 179.9° |
| H2B | C2B | C3B | C4B | 155.8° | 179.3° |
| H2B | C2B | C3B | H3B | 24.2° | 0.6° |
| NC | C1C | C2C | C3C | 12.8° | 8.0° |
| NC | C1C | C2C | H2C | 167.2° | 172.0° |
| C1C | NC | C4C | C3C | 3.3° | 12.0° |
| C4C | NC | C1C | C2C | 5.5° | 12.2° |
| NC | C4C | C3C | C2C | 11.4° | 7.5° |
| NC | C4C | C3C | H3C | 168.6° | 172.5° |
| C1C | C2C | C3C | H2C | 180.0° | 180.0° |
| C1C | C2C | C3C | C4C | 14.4° | 0.3° |
| C1C | C2C | C3C | H3C | 165.6° | 179.7° |
| C2C | C3C | C4C | H3C | 180.0° | 180.0° |
| H2C | C2C | C3C | C4C | 165.6° | 179.7° |
| H2C | C2C | C3C | H3C | 14.4° | 0.3° |
| ND | C1D | C2D | C3D | 0.7° | 12.6° |
| ND | C1D | C2D | H2D | 179.3° | 167.4° |
| C1D | ND | C4D | C3D | 10.7° | 19.2° |
| C4D | ND | C1D | C2D | 6.4° | 19.4° |
| ND | C4D | C3D | C2D | 11.7° | 11.6° |
| ND | C4D | C3D | H3D | 168.3° | 168.4° |
| C1D | C2D | C3D | H2D | 180.0° | 179.9° |
| C1D | C2D | C3D | C4D | 7.4° | 0.6° |
| C1D | C2D | C3D | H3D | 172.6° | 179.4° |
| C2D | C3D | C4D | H3D | 180.0° | 180.0° |
| H2D | C2D | C3D | C4D | 172.6° | 179.3° |
| H2D | C2D | C3D | H3D | 7.4° | 0.7° |
