P4E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | doub | 1.38Å | 1.40Å | Aromatic |
| C01 | H01 | sing | 1.08Å | 1.08Å | |
| C02 | C03 | sing | 1.38Å | 1.40Å | Aromatic |
| C02 | H02 | sing | 1.08Å | 1.08Å | |
| C03 | H03 | sing | 1.08Å | 1.08Å | |
| C04 | C07 | sing | 1.48Å | 1.52Å | |
| C04 | C03 | doub | 1.40Å | 1.40Å | Aromatic |
| C05 | C04 | sing | 1.40Å | 1.40Å | Aromatic |
| C05 | H05 | sing | 1.08Å | 1.08Å | |
| C06 | C05 | doub | 1.38Å | 1.41Å | Aromatic |
| C06 | C01 | sing | 1.38Å | 1.39Å | Aromatic |
| C06 | H06 | sing | 1.08Å | 1.08Å | |
| C08 | C07 | doub | 1.33Å | 1.40Å | |
| C08 | C09 | sing | 1.51Å | 1.53Å | |
| C09 | CA | sing | 1.53Å | 1.53Å | |
| C09 | H109 | sing | 1.09Å | 1.10Å | |
| C09 | H209 | sing | 1.09Å | 1.10Å | |
| CA | HA | sing | 1.09Å | 1.10Å | |
| C | CA | sing | 1.51Å | 1.53Å | |
| O | C | doub | 1.21Å | 1.23Å | |
| N | CA | sing | 1.47Å | 1.46Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| C07 | H107 | sing | 1.08Å | 1.08Å | |
| C08 | H108 | sing | 1.08Å | 1.08Å | |
| C | OXT | sing | 1.34Å | 59.26Å | |
| OXT | HXT | sing | 0.97Å | 0.00Å | |
| N | H2 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C01 | H01 | 120.0° | 119.9° |
| C01 | C02 | C03 | 120.2° | 120.2° |
| C01 | C02 | H02 | 119.9° | 119.9° |
| C02 | C01 | C06 | 119.9° | 120.3° |
| H01 | C01 | C06 | 120.0° | 119.8° |
| C03 | C02 | H02 | 119.9° | 119.9° |
| C02 | C03 | H03 | 120.1° | 120.1° |
| C02 | C03 | C04 | 119.8° | 119.8° |
| H03 | C03 | C04 | 120.1° | 120.1° |
| C07 | C04 | C03 | 120.2° | 120.2° |
| C07 | C04 | C05 | 119.9° | 120.1° |
| C04 | C07 | C08 | 119.2° | 120.0° |
| C04 | C07 | H107 | 120.4° | 120.0° |
| C03 | C04 | C05 | 119.9° | 119.7° |
| C04 | C05 | H05 | 119.9° | 120.0° |
| C04 | C05 | C06 | 120.1° | 119.8° |
| H05 | C05 | C06 | 120.0° | 120.1° |
| C05 | C06 | C01 | 120.1° | 120.1° |
| C05 | C06 | H06 | 120.0° | 119.9° |
| C01 | C06 | H06 | 120.0° | 119.9° |
| C07 | C08 | C09 | 120.8° | 120.0° |
| C08 | C07 | H107 | 120.4° | 120.0° |
| C07 | C08 | H108 | 119.6° | 120.0° |
| C08 | C09 | CA | 106.7° | 109.4° |
| C08 | C09 | H109 | 110.4° | 109.5° |
| C08 | C09 | H209 | 110.4° | 109.4° |
| C09 | C08 | H108 | 119.6° | 120.0° |
| CA | C09 | H109 | 110.4° | 109.5° |
| CA | C09 | H209 | 110.4° | 109.5° |
| C09 | CA | HA | 106.5° | 109.5° |
| C09 | CA | C | 115.9° | 109.5° |
| C09 | CA | N | 107.2° | 109.5° |
| H109 | C09 | H209 | 108.5° | 109.5° |
| HA | CA | C | 104.9° | 109.4° |
| HA | CA | N | 114.0° | 109.5° |
| CA | C | O | 119.1° | 120.0° |
| C | CA | N | 108.6° | 109.4° |
| CA | C | OXT | 58.5° | 120.0° |
| O | C | OXT | 106.0° | 120.0° |
| CA | N | H | 109.5° | 111.0° |
| CA | N | H2 | 109.5° | 111.0° |
| H | N | H2 | 109.5° | 111.0° |
| C | OXT | HXT | 90.0° | 116.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C01 | H01 | C06 | 180.0° | 179.6° |
| C01 | C02 | C03 | H02 | 180.0° | 179.9° |
| C01 | C02 | C03 | H03 | 179.9° | 179.9° |
| C01 | C02 | C03 | C04 | 0.2° | 0.1° |
| C02 | C01 | C06 | C05 | 0.2° | 0.6° |
| C02 | C01 | C06 | H06 | 179.8° | 180.0° |
| H01 | C01 | C02 | C03 | 180.0° | 180.0° |
| H01 | C01 | C02 | H02 | 0.0° | 0.1° |
| H01 | C01 | C06 | C05 | 179.9° | 179.8° |
| H01 | C01 | C06 | H06 | 0.1° | 0.4° |
| C02 | C03 | H03 | C04 | 180.0° | 180.0° |
| C02 | C03 | C04 | C07 | 180.0° | 180.0° |
| C02 | C03 | C04 | C05 | 0.2° | 0.0° |
| C03 | C02 | C01 | C06 | 0.0° | 0.4° |
| H02 | C02 | C03 | H03 | 0.2° | 0.0° |
| H02 | C02 | C03 | C04 | 179.8° | 180.0° |
| H02 | C02 | C01 | C06 | 180.0° | 179.7° |
| H03 | C03 | C04 | C07 | 0.0° | 0.0° |
| H03 | C03 | C04 | C05 | 179.8° | 180.0° |
| C07 | C04 | C03 | C05 | 179.9° | 180.0° |
| C07 | C04 | C05 | H05 | 0.1° | 0.0° |
| C07 | C04 | C05 | C06 | 179.9° | 179.8° |
| C04 | C07 | C08 | H107 | 180.0° | 180.0° |
| C04 | C07 | C08 | C09 | 147.5° | 180.0° |
| C04 | C07 | C08 | H108 | 32.5° | 0.1° |
| C03 | C04 | C05 | H05 | 180.0° | 179.9° |
| C03 | C04 | C05 | C06 | 0.1° | 0.3° |
| C03 | C04 | C07 | C08 | 102.4° | 180.0° |
| C03 | C04 | C07 | H107 | 77.6° | 0.0° |
| C04 | C05 | H05 | C06 | 180.0° | 179.8° |
| C04 | C05 | C06 | C01 | 0.1° | 0.6° |
| C04 | C05 | C06 | H06 | 179.9° | 180.0° |
| C05 | C04 | C07 | C08 | 77.4° | 0.1° |
| C05 | C04 | C07 | H107 | 102.6° | 179.9° |
| H05 | C05 | C06 | C01 | 179.9° | 179.6° |
| H05 | C05 | C06 | H06 | 0.1° | 0.2° |
| C05 | C06 | C01 | H06 | 180.0° | 179.4° |
| C07 | C08 | C09 | H108 | 180.0° | 179.9° |
| C07 | C08 | C09 | CA | 141.2° | 125.0° |
| C07 | C08 | C09 | H109 | 21.2° | 115.0° |
| C07 | C08 | C09 | H209 | 98.8° | 5.0° |
| C08 | C09 | CA | H109 | 120.0° | 120.0° |
| C08 | C09 | CA | H209 | 120.0° | 120.0° |
| C08 | C09 | H109 | H209 | 121.2° | 120.0° |
| C08 | C09 | CA | HA | 108.8° | 55.1° |
| C08 | C09 | CA | C | 135.0° | 175.0° |
| C08 | C09 | CA | N | 13.5° | 65.0° |
| C09 | C08 | C07 | H107 | 32.5° | 0.0° |
| CA | C09 | H109 | H209 | 121.1° | 120.0° |
| C09 | CA | HA | C | 123.3° | 119.9° |
| C09 | CA | HA | N | 117.9° | 120.1° |
| C09 | CA | C | N | 120.6° | 120.0° |
| C09 | CA | C | O | 94.1° | 100.0° |
| C09 | CA | N | H | 180.0° | 176.0° |
| CA | C09 | C08 | H108 | 38.8° | 55.1° |
| C09 | CA | C | OXT | 174.3° | 80.0° |
| C09 | CA | N | H2 | 60.0° | 59.9° |
| H109 | C09 | CA | HA | 11.2° | 64.9° |
| H109 | C09 | CA | C | 105.0° | 55.0° |
| H109 | C09 | CA | N | 133.6° | 174.9° |
| H109 | C09 | C08 | H108 | 158.8° | 65.0° |
| H209 | C09 | CA | HA | 131.2° | 175.0° |
| H209 | C09 | CA | C | 15.0° | 65.0° |
| H209 | C09 | CA | N | 106.5° | 54.9° |
| H209 | C09 | C08 | H108 | 81.2° | 175.0° |
| HA | CA | C | N | 122.3° | 120.0° |
| HA | CA | C | O | 148.8° | 140.0° |
| HA | CA | N | H | 62.5° | 56.0° |
| HA | CA | C | OXT | 57.2° | 39.9° |
| HA | CA | N | H2 | 177.5° | 180.0° |
| CA | C | O | OXT | 62.4° | 180.0° |
| C | CA | N | H | 54.1° | 64.0° |
| CA | C | OXT | HXT | 90.0° | 180.0° |
| C | CA | N | H2 | 65.9° | 60.1° |
| O | C | CA | N | 26.5° | 20.0° |
| O | C | OXT | HXT | 90.0° | 0.0° |
| CA | N | H | H2 | 120.0° | 124.1° |
| N | CA | C | OXT | 65.1° | 160.0° |
| H107 | C07 | C08 | H108 | 147.5° | 179.9° |
