PET
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.42Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C1 | O1 | sing | 1.36Å | 1.38Å | |
| C2 | C3 | sing | 1.38Å | 1.42Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | doub | 1.40Å | 1.41Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | sing | 1.40Å | 1.40Å | Aromatic |
| C4 | C7 | sing | 1.48Å | 1.40Å | |
| C5 | C6 | doub | 1.38Å | 1.42Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | N1 | doub | 1.30Å | 1.32Å | |
| C7 | N2 | sing | 1.38Å | 1.33Å | |
| CA | CB | sing | 1.53Å | 1.51Å | |
| CA | O1 | sing | 1.43Å | 1.42Å | |
| CA | HA1 | sing | 1.09Å | 1.11Å | |
| CA | HA2 | sing | 1.09Å | 1.12Å | |
| CB | O2 | sing | 1.43Å | 1.42Å | |
| CB | HB1 | sing | 1.09Å | 1.11Å | |
| CB | HB2 | sing | 1.09Å | 1.12Å | |
| C1' | C2' | doub | 1.39Å | 1.40Å | Aromatic |
| C1' | C6' | sing | 1.39Å | 1.41Å | Aromatic |
| C1' | O1' | sing | 1.36Å | 1.37Å | |
| C2' | C3' | sing | 1.38Å | 1.42Å | Aromatic |
| C2' | H2' | sing | 1.08Å | 1.10Å | |
| C3' | C4' | doub | 1.40Å | 1.40Å | Aromatic |
| C3' | H3' | sing | 1.08Å | 1.10Å | |
| C4' | C5' | sing | 1.40Å | 1.41Å | Aromatic |
| C4' | C7' | sing | 1.48Å | 1.39Å | |
| C5' | C6' | doub | 1.38Å | 1.41Å | Aromatic |
| C5' | H5' | sing | 1.08Å | 1.10Å | |
| C6' | H6' | sing | 1.08Å | 1.10Å | |
| C7' | N1' | doub | 1.30Å | 1.33Å | |
| C7' | N2' | sing | 1.38Å | 1.34Å | |
| CA' | CB' | sing | 1.53Å | 1.53Å | |
| CA' | O1' | sing | 1.43Å | 1.41Å | |
| CA' | HA'1 | sing | 1.09Å | 1.12Å | |
| CA' | HA'2 | sing | 1.09Å | 1.11Å | |
| CB' | O2 | sing | 1.43Å | 1.42Å | |
| CB' | HB'1 | sing | 1.09Å | 1.12Å | |
| CB' | HB'2 | sing | 1.09Å | 1.11Å | |
| N1 | HN1 | sing | 0.97Å | 1.02Å | |
| N2 | HN21 | sing | 0.97Å | 1.02Å | |
| N2 | HN22 | sing | 0.97Å | 1.02Å | |
| N1' | HN1' | sing | 0.97Å | 1.02Å | |
| N2' | HN'1 | sing | 0.97Å | 1.02Å | |
| N2' | HN'2 | sing | 0.97Å | 1.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 118.0° | 120.2° |
| C2 | C1 | O1 | 125.2° | 119.9° |
| C1 | C2 | C3 | 120.5° | 120.1° |
| C1 | C2 | H2 | 119.7° | 120.0° |
| C6 | C1 | O1 | 116.9° | 119.9° |
| C1 | C6 | C5 | 121.3° | 120.1° |
| C1 | C6 | H6 | 118.7° | 120.0° |
| C1 | O1 | CA | 114.0° | 106.8° |
| C3 | C2 | H2 | 119.8° | 120.0° |
| C2 | C3 | C4 | 121.0° | 119.9° |
| C2 | C3 | H3 | 119.8° | 120.1° |
| C4 | C3 | H3 | 119.1° | 120.0° |
| C3 | C4 | C5 | 118.1° | 119.8° |
| C3 | C4 | C7 | 121.7° | 120.1° |
| C5 | C4 | C7 | 120.1° | 120.1° |
| C4 | C5 | C6 | 121.1° | 119.9° |
| C4 | C5 | H5 | 118.8° | 120.0° |
| C4 | C7 | N1 | 119.5° | 120.1° |
| C4 | C7 | N2 | 120.7° | 119.9° |
| C6 | C5 | H5 | 120.0° | 120.1° |
| C5 | C6 | H6 | 120.0° | 119.9° |
| N1 | C7 | N2 | 119.5° | 120.0° |
| C7 | N1 | HN1 | 106.5° | 120.0° |
| C7 | N2 | HN21 | 120.7° | 120.0° |
| C7 | N2 | HN22 | 108.2° | 120.0° |
| CB | CA | O1 | 111.1° | 109.5° |
| CB | CA | HA1 | 111.6° | 109.4° |
| CB | CA | HA2 | 111.6° | 109.5° |
| CA | CB | O2 | 105.4° | 109.5° |
| CA | CB | HB1 | 113.7° | 109.4° |
| CA | CB | HB2 | 113.7° | 109.5° |
| O1 | CA | HA1 | 111.6° | 109.5° |
| O1 | CA | HA2 | 111.6° | 109.5° |
| HA1 | CA | HA2 | 98.8° | 109.5° |
| O2 | CB | HB1 | 113.8° | 109.5° |
| O2 | CB | HB2 | 113.7° | 109.6° |
| CB | O2 | CB' | 118.1° | 106.8° |
| HB1 | CB | HB2 | 96.7° | 109.4° |
| C2' | C1' | C6' | 118.9° | 120.1° |
| C2' | C1' | O1' | 126.4° | 119.9° |
| C1' | C2' | C3' | 120.4° | 120.1° |
| C1' | C2' | H2' | 119.4° | 119.9° |
| C6' | C1' | O1' | 114.7° | 120.0° |
| C1' | C6' | C5' | 121.0° | 120.1° |
| C1' | C6' | H6' | 119.3° | 119.9° |
| C1' | O1' | CA' | 117.9° | 106.8° |
| C3' | C2' | H2' | 120.3° | 120.0° |
| C2' | C3' | C4' | 120.5° | 119.9° |
| C2' | C3' | H3' | 120.4° | 120.0° |
| C4' | C3' | H3' | 119.1° | 120.1° |
| C3' | C4' | C5' | 119.4° | 119.8° |
| C3' | C4' | C7' | 121.4° | 120.1° |
| C5' | C4' | C7' | 119.3° | 120.1° |
| C4' | C5' | C6' | 119.9° | 119.9° |
| C4' | C5' | H5' | 120.1° | 120.0° |
| C4' | C7' | N1' | 121.7° | 120.0° |
| C4' | C7' | N2' | 120.4° | 120.0° |
| C6' | C5' | H5' | 120.1° | 120.1° |
| C5' | C6' | H6' | 119.7° | 120.0° |
| N1' | C7' | N2' | 117.9° | 120.0° |
| C7' | N1' | HN1' | 58.9° | 120.0° |
| C7' | N2' | HN'1 | 120.4° | 120.0° |
| C7' | N2' | HN'2 | 108.3° | 120.0° |
| CB' | CA' | O1' | 105.5° | 109.5° |
| CB' | CA' | HA'1 | 113.6° | 109.5° |
| CB' | CA' | HA'2 | 113.7° | 109.5° |
| CA' | CB' | O2 | 109.6° | 109.5° |
| CA' | CB' | HB'1 | 112.2° | 109.5° |
| CA' | CB' | HB'2 | 112.2° | 109.5° |
| O1' | CA' | HA'1 | 113.7° | 109.5° |
| O1' | CA' | HA'2 | 113.7° | 109.4° |
| HA'1 | CA' | HA'2 | 96.8° | 109.5° |
| O2 | CB' | HB'1 | 112.2° | 109.5° |
| O2 | CB' | HB'2 | 112.2° | 109.5° |
| HB'1 | CB' | HB'2 | 98.2° | 109.4° |
| HN21 | N2 | HN22 | 108.1° | 120.0° |
| HN'1 | N2' | HN'2 | 108.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | O1 | 179.3° | 180.0° |
| C1 | C2 | C3 | H2 | 179.9° | 180.0° |
| C1 | C2 | C3 | C4 | 0.6° | 0.0° |
| C1 | C2 | C3 | H3 | 179.4° | 180.0° |
| C2 | C1 | C6 | C5 | 0.2° | 0.2° |
| C2 | C1 | C6 | H6 | 179.8° | 180.0° |
| C2 | C1 | O1 | CA | 11.8° | 180.0° |
| C6 | C1 | C2 | C3 | 0.0° | 0.0° |
| C6 | C1 | C2 | H2 | 179.9° | 180.0° |
| C1 | C6 | C5 | C4 | 0.2° | 0.4° |
| C1 | C6 | C5 | H6 | 180.0° | 179.8° |
| C1 | C6 | C5 | H5 | 179.9° | 180.0° |
| C6 | C1 | O1 | CA | 169.0° | 0.0° |
| O1 | C1 | C2 | C3 | 179.2° | 180.0° |
| O1 | C1 | C2 | H2 | 0.7° | 0.0° |
| O1 | C1 | C6 | C5 | 179.1° | 179.8° |
| O1 | C1 | C6 | H6 | 0.9° | 0.0° |
| C1 | O1 | CA | CB | 167.2° | 180.0° |
| C1 | O1 | CA | HA1 | 41.9° | 60.0° |
| C1 | O1 | CA | HA2 | 67.5° | 60.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.9° | 0.2° |
| C2 | C3 | C4 | C7 | 174.4° | 180.0° |
| H2 | C2 | C3 | C4 | 179.3° | 180.0° |
| H2 | C2 | C3 | H3 | 0.6° | 0.0° |
| C3 | C4 | C5 | C7 | 175.5° | 179.8° |
| C3 | C4 | C5 | C6 | 0.7° | 0.4° |
| C3 | C4 | C5 | H5 | 179.3° | 180.0° |
| C3 | C4 | C7 | N1 | 174.4° | 0.0° |
| C3 | C4 | C7 | N2 | 12.0° | 180.0° |
| H3 | C3 | C4 | C5 | 179.1° | 179.8° |
| H3 | C3 | C4 | C7 | 5.5° | 0.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.6° |
| C4 | C5 | C6 | H6 | 179.8° | 179.8° |
| C5 | C4 | C7 | N1 | 10.3° | 179.7° |
| C5 | C4 | C7 | N2 | 163.3° | 0.3° |
| C7 | C4 | C5 | C6 | 174.7° | 179.8° |
| C7 | C4 | C5 | H5 | 5.2° | 0.2° |
| C4 | C7 | N1 | N2 | 173.7° | 180.0° |
| C4 | C7 | N1 | HN1 | 98.1° | 0.0° |
| C4 | C7 | N2 | HN21 | 180.0° | 180.0° |
| C4 | C7 | N2 | HN22 | 54.8° | 0.3° |
| H5 | C5 | C6 | H6 | 0.2° | 0.2° |
| N1 | C7 | N2 | HN21 | 6.4° | 0.0° |
| N1 | C7 | N2 | HN22 | 118.8° | 179.7° |
| N2 | C7 | N1 | HN1 | 88.2° | 180.0° |
| C7 | N2 | HN21 | HN22 | 125.2° | 179.7° |
| CB | CA | O1 | HA1 | 125.3° | 120.0° |
| CB | CA | O1 | HA2 | 125.2° | 120.0° |
| CB | CA | HA1 | HA2 | 117.5° | 120.0° |
| CA | CB | O2 | HB1 | 125.3° | 120.0° |
| CA | CB | O2 | HB2 | 125.2° | 120.1° |
| CA | CB | HB1 | HB2 | 119.6° | 119.9° |
| CA | CB | O2 | CB' | 170.7° | 180.0° |
| O1 | CA | HA1 | HA2 | 117.5° | 120.0° |
| O1 | CA | CB | O2 | 175.1° | 60.0° |
| O1 | CA | CB | HB1 | 49.8° | 180.0° |
| O1 | CA | CB | HB2 | 59.7° | 60.1° |
| HA1 | CA | CB | O2 | 49.8° | 60.0° |
| HA1 | CA | CB | HB1 | 75.5° | 60.0° |
| HA1 | CA | CB | HB2 | 175.1° | 179.9° |
| HA2 | CA | CB | O2 | 59.7° | 180.0° |
| HA2 | CA | CB | HB1 | 175.0° | 60.0° |
| HA2 | CA | CB | HB2 | 65.6° | 59.9° |
| O2 | CB | HB1 | HB2 | 119.7° | 120.1° |
| CB | O2 | CB' | CA' | 163.7° | 180.0° |
| CB | O2 | CB' | HB'1 | 71.0° | 60.0° |
| CB | O2 | CB' | HB'2 | 38.4° | 59.9° |
| HB1 | CB | O2 | CB' | 64.0° | 60.0° |
| HB2 | CB | O2 | CB' | 45.5° | 59.9° |
| C2' | C1' | C6' | O1' | 179.8° | 179.7° |
| C1' | C2' | C3' | H2' | 180.0° | 180.0° |
| C1' | C2' | C3' | C4' | 0.9° | 0.0° |
| C1' | C2' | C3' | H3' | 179.1° | 179.9° |
| C2' | C1' | C6' | C5' | 0.3° | 0.5° |
| C2' | C1' | C6' | H6' | 179.7° | 180.0° |
| C2' | C1' | O1' | CA' | 4.4° | 180.0° |
| C6' | C1' | C2' | C3' | 0.7° | 0.3° |
| C6' | C1' | C2' | H2' | 179.2° | 179.7° |
| C1' | C6' | C5' | C4' | 0.0° | 0.4° |
| C1' | C6' | C5' | H6' | 180.0° | 179.5° |
| C1' | C6' | C5' | H5' | 180.0° | 179.7° |
| C6' | C1' | O1' | CA' | 175.9° | 0.2° |
| O1' | C1' | C2' | C3' | 179.0° | 180.0° |
| O1' | C1' | C2' | H2' | 1.0° | 0.0° |
| O1' | C1' | C6' | C5' | 179.5° | 179.8° |
| O1' | C1' | C6' | H6' | 0.5° | 0.2° |
| C1' | O1' | CA' | CB' | 172.6° | 180.0° |
| C1' | O1' | CA' | HA'1 | 62.2° | 60.0° |
| C1' | O1' | CA' | HA'2 | 47.3° | 60.0° |
| C2' | C3' | C4' | H3' | 179.9° | 179.9° |
| C2' | C3' | C4' | C5' | 0.7° | 0.0° |
| C2' | C3' | C4' | C7' | 177.6° | 180.0° |
| H2' | C2' | C3' | C4' | 179.0° | 180.0° |
| H2' | C2' | C3' | H3' | 0.9° | 0.1° |
| C3' | C4' | C5' | C7' | 178.3° | 180.0° |
| C3' | C4' | C5' | C6' | 0.2° | 0.2° |
| C3' | C4' | C5' | H5' | 179.8° | 179.9° |
| C3' | C4' | C7' | N1' | 156.1° | 0.0° |
| C3' | C4' | C7' | N2' | 24.7° | 180.0° |
| H3' | C3' | C4' | C5' | 179.4° | 180.0° |
| H3' | C3' | C4' | C7' | 2.3° | 0.1° |
| C4' | C5' | C6' | H5' | 179.9° | 179.9° |
| C4' | C5' | C6' | H6' | 180.0° | 180.0° |
| C5' | C4' | C7' | N1' | 25.6° | 180.0° |
| C5' | C4' | C7' | N2' | 153.6° | 0.1° |
| C7' | C4' | C5' | C6' | 178.1° | 179.8° |
| C7' | C4' | C5' | H5' | 1.9° | 0.1° |
| C4' | C7' | N1' | N2' | 179.2° | 179.9° |
| C4' | C7' | N1' | HN1' | 11.6° | 179.9° |
| C4' | C7' | N2' | HN'1 | 180.0° | 180.0° |
| C4' | C7' | N2' | HN'2 | 54.7° | 0.0° |
| H5' | C5' | C6' | H6' | 0.0° | 0.1° |
| N1' | C7' | N2' | HN'1 | 0.7° | 0.1° |
| N1' | C7' | N2' | HN'2 | 126.1° | 180.0° |
| N2' | C7' | N1' | HN1' | 167.6° | 0.0° |
| C7' | N2' | HN'1 | HN'2 | 125.3° | 180.0° |
| CB' | CA' | O1' | HA'1 | 125.2° | 120.0° |
| CB' | CA' | O1' | HA'2 | 125.3° | 119.9° |
| CB' | CA' | HA'1 | HA'2 | 119.6° | 120.0° |
| CA' | CB' | O2 | HB'1 | 125.3° | 120.0° |
| CA' | CB' | O2 | HB'2 | 125.3° | 120.0° |
| CA' | CB' | HB'1 | HB'2 | 118.1° | 120.0° |
| O1' | CA' | HA'1 | HA'2 | 119.6° | 120.0° |
| O1' | CA' | CB' | O2 | 173.2° | 60.0° |
| O1' | CA' | CB' | HB'1 | 48.0° | 60.1° |
| O1' | CA' | CB' | HB'2 | 61.5° | 180.0° |
| HA'1 | CA' | CB' | O2 | 48.0° | 180.0° |
| HA'1 | CA' | CB' | HB'1 | 77.3° | 60.0° |
| HA'1 | CA' | CB' | HB'2 | 173.3° | 60.0° |
| HA'2 | CA' | CB' | O2 | 61.5° | 60.0° |
| HA'2 | CA' | CB' | HB'1 | 173.2° | 180.0° |
| HA'2 | CA' | CB' | HB'2 | 63.8° | 60.1° |
| O2 | CB' | HB'1 | HB'2 | 118.1° | 120.0° |
