PEM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.38Å | 1.41Å | Aromatic |
| C1 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| C1 | C7 | sing | 1.49Å | 1.52Å | |
| C2 | C3 | doub | 1.39Å | 1.42Å | Aromatic |
| C2 | H21 | sing | 1.09Å | 1.11Å | |
| C3 | C4 | sing | 1.39Å | 1.42Å | Aromatic |
| C3 | H31 | sing | 1.09Å | 1.11Å | |
| C4 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | CL | sing | 1.72Å | 1.75Å | |
| C5 | C6 | sing | 1.40Å | 1.41Å | Aromatic |
| C5 | H51 | sing | 1.09Å | 1.11Å | |
| C6 | HC6 | sing | 1.09Å | 1.10Å | |
| C7 | O1 | doub | 1.23Å | 1.23Å | |
| C7 | N1 | sing | 1.39Å | 1.41Å | |
| N1 | C8 | sing | 1.44Å | 1.47Å | |
| N1 | HN1 | sing | 1.02Å | 1.02Å | |
| C8 | C9 | sing | 1.53Å | 1.56Å | |
| C8 | HC81 | sing | 1.09Å | 1.12Å | |
| C8 | HC82 | sing | 1.10Å | 1.11Å | |
| C9 | C13 | sing | 1.49Å | 1.52Å | |
| C9 | HC91 | sing | 1.10Å | 1.12Å | |
| C9 | HC92 | sing | 1.10Å | 1.11Å | |
| C10 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
| C10 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | O2 | sing | 1.37Å | 1.66Å | |
| C11 | C12 | doub | 1.39Å | 1.43Å | Aromatic |
| C11 | H11 | sing | 1.09Å | 1.12Å | |
| C12 | C13 | sing | 1.40Å | 1.42Å | Aromatic |
| C12 | H12 | sing | 1.09Å | 1.12Å | |
| C13 | C14 | doub | 1.40Å | 1.43Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.43Å | Aromatic |
| C14 | H14 | sing | 1.09Å | 1.12Å | |
| C15 | H15 | sing | 1.09Å | 1.12Å | |
| O2 | C16 | sing | 1.43Å | 1.44Å | |
| C16 | C17 | sing | 1.53Å | 1.57Å | |
| C16 | C18 | sing | 1.53Å | 1.58Å | |
| C16 | C19 | sing | 1.52Å | 1.56Å | |
| C17 | H171 | sing | 1.09Å | 1.12Å | |
| C17 | H172 | sing | 1.10Å | 1.11Å | |
| C17 | H173 | sing | 1.10Å | 1.12Å | |
| C18 | H181 | sing | 1.10Å | 1.12Å | |
| C18 | H182 | sing | 1.09Å | 1.11Å | |
| C18 | H183 | sing | 1.10Å | 1.12Å | |
| C19 | O3 | sing | 1.36Å | 1.36Å | |
| C19 | O4 | doub | 1.22Å | 1.22Å | |
| O3 | HO3 | sing | 0.98Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 122.3° | 122.3° |
| C2 | C1 | C7 | 119.5° | 118.9° |
| C1 | C2 | C3 | 118.0° | 118.9° |
| C1 | C2 | H21 | 109.2° | 121.7° |
| C6 | C1 | C7 | 118.2° | 118.9° |
| C1 | C6 | C5 | 119.1° | 118.9° |
| C1 | C6 | HC6 | 120.6° | 121.8° |
| C1 | C7 | O1 | 117.6° | 119.3° |
| C1 | C7 | N1 | 116.3° | 116.1° |
| C3 | C2 | H21 | 109.1° | 119.4° |
| C2 | C3 | C4 | 119.5° | 120.0° |
| C2 | C3 | H31 | 108.6° | 119.2° |
| C4 | C3 | H31 | 108.6° | 120.8° |
| C3 | C4 | C5 | 121.6° | 120.0° |
| C3 | C4 | CL | 117.5° | 120.0° |
| C5 | C4 | CL | 120.9° | 120.0° |
| C4 | C5 | C6 | 119.5° | 120.0° |
| C4 | C5 | H51 | 108.6° | 120.9° |
| C6 | C5 | H51 | 108.6° | 119.2° |
| C5 | C6 | HC6 | 120.4° | 119.3° |
| O1 | C7 | N1 | 125.7° | 124.6° |
| C7 | N1 | C8 | 116.4° | 122.7° |
| C7 | N1 | HN1 | 119.6° | 119.8° |
| C8 | N1 | HN1 | 124.0° | 117.4° |
| N1 | C8 | C9 | 97.1° | 112.4° |
| N1 | C8 | HC81 | 117.1° | 106.8° |
| N1 | C8 | HC82 | 117.0° | 107.5° |
| C9 | C8 | HC81 | 117.0° | 110.5° |
| C9 | C8 | HC82 | 117.0° | 111.3° |
| C8 | C9 | C13 | 101.2° | 113.6° |
| C8 | C9 | HC91 | 115.4° | 108.5° |
| C8 | C9 | HC92 | 115.4° | 109.3° |
| HC81 | C8 | HC82 | 93.3° | 108.2° |
| C13 | C9 | HC91 | 115.4° | 109.3° |
| C13 | C9 | HC92 | 115.4° | 110.6° |
| C9 | C13 | C12 | 135.1° | 120.0° |
| C9 | C13 | C14 | 105.5° | 120.0° |
| HC91 | C9 | HC92 | 95.1° | 105.1° |
| C11 | C10 | C15 | 123.7° | 120.4° |
| C11 | C10 | O2 | 120.9° | 119.8° |
| C10 | C11 | C12 | 122.3° | 119.8° |
| C10 | C11 | H11 | 107.6° | 120.6° |
| C15 | C10 | O2 | 114.7° | 119.8° |
| C10 | C15 | C14 | 114.5° | 119.8° |
| C10 | C15 | H15 | 110.4° | 120.6° |
| C10 | O2 | C16 | 118.3° | 116.6° |
| C12 | C11 | H11 | 107.6° | 119.7° |
| C11 | C12 | C13 | 116.4° | 120.0° |
| C11 | C12 | H12 | 109.7° | 119.5° |
| C13 | C12 | H12 | 109.7° | 120.5° |
| C12 | C13 | C14 | 119.3° | 120.0° |
| C13 | C14 | C15 | 123.3° | 120.0° |
| C13 | C14 | H14 | 107.3° | 120.5° |
| C15 | C14 | H14 | 107.3° | 119.5° |
| C14 | C15 | H15 | 110.4° | 119.6° |
| O2 | C16 | C17 | 121.3° | 108.0° |
| O2 | C16 | C18 | 107.5° | 108.0° |
| O2 | C16 | C19 | 103.3° | 105.6° |
| C17 | C16 | C18 | 104.2° | 112.4° |
| C17 | C16 | C19 | 113.7° | 111.2° |
| C16 | C17 | H171 | 108.0° | 112.2° |
| C16 | C17 | H172 | 121.3° | 111.0° |
| C16 | C17 | H173 | 108.0° | 110.7° |
| C18 | C16 | C19 | 105.9° | 111.2° |
| C16 | C18 | H181 | 112.9° | 110.7° |
| C16 | C18 | H182 | 107.5° | 112.2° |
| C16 | C18 | H183 | 112.9° | 110.9° |
| C16 | C19 | O3 | 118.5° | 113.4° |
| C16 | C19 | O4 | 112.7° | 124.4° |
| H171 | C17 | H172 | 108.0° | 108.2° |
| H171 | C17 | H173 | 101.9° | 107.9° |
| H172 | C17 | H173 | 108.0° | 106.7° |
| H181 | C18 | H182 | 113.0° | 107.9° |
| H181 | C18 | H183 | 97.5° | 106.7° |
| H182 | C18 | H183 | 113.0° | 108.2° |
| O3 | C19 | O4 | 126.7° | 122.3° |
| C19 | O3 | HO3 | 118.5° | 115.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C7 | 179.6° | 180.0° |
| C1 | C2 | C3 | H21 | 125.3° | 180.0° |
| C1 | C2 | C3 | C4 | 0.8° | 0.0° |
| C1 | C2 | C3 | H31 | 124.5° | 179.9° |
| C2 | C1 | C6 | C5 | 2.5° | 0.0° |
| C2 | C1 | C6 | HC6 | 177.5° | 180.0° |
| C2 | C1 | C7 | O1 | 164.5° | 25.9° |
| C2 | C1 | C7 | N1 | 22.7° | 153.0° |
| C6 | C1 | C2 | C3 | 1.0° | 0.0° |
| C6 | C1 | C2 | H21 | 124.3° | 180.0° |
| C1 | C6 | C5 | C4 | 2.1° | 0.0° |
| C1 | C6 | C5 | HC6 | 180.0° | 179.9° |
| C1 | C6 | C5 | H51 | 127.4° | 179.9° |
| C6 | C1 | C7 | O1 | 15.8° | 154.1° |
| C6 | C1 | C7 | N1 | 157.0° | 27.0° |
| C7 | C1 | C2 | C3 | 178.6° | 180.0° |
| C7 | C1 | C2 | H21 | 56.1° | 0.0° |
| C7 | C1 | C6 | C5 | 177.2° | 180.0° |
| C7 | C1 | C6 | HC6 | 2.8° | 0.1° |
| C1 | C7 | O1 | N1 | 172.0° | 178.8° |
| C1 | C7 | N1 | C8 | 178.5° | 178.9° |
| C1 | C7 | N1 | HN1 | 1.5° | 3.0° |
| C2 | C3 | C4 | H31 | 125.3° | 179.9° |
| C2 | C3 | C4 | C5 | 1.2° | 0.0° |
| C2 | C3 | C4 | CL | 179.6° | 180.0° |
| H21 | C2 | C3 | C4 | 126.1° | 180.0° |
| H21 | C2 | C3 | H31 | 0.8° | 0.1° |
| C3 | C4 | C5 | CL | 178.3° | 180.0° |
| C3 | C4 | C5 | C6 | 0.3° | 0.0° |
| C3 | C4 | C5 | H51 | 125.6° | 179.9° |
| H31 | C3 | C4 | C5 | 124.1° | 179.9° |
| H31 | C3 | C4 | CL | 54.3° | 0.1° |
| C4 | C5 | C6 | H51 | 125.3° | 179.9° |
| C4 | C5 | C6 | HC6 | 177.9° | 180.0° |
| CL | C4 | C5 | C6 | 178.0° | 180.0° |
| CL | C4 | C5 | H51 | 52.8° | 0.0° |
| H51 | C5 | C6 | HC6 | 52.6° | 0.0° |
| O1 | C7 | N1 | C8 | 9.4° | 0.1° |
| O1 | C7 | N1 | HN1 | 170.6° | 175.8° |
| C7 | N1 | C8 | HN1 | 180.0° | 175.9° |
| C7 | N1 | C8 | C9 | 133.9° | 90.0° |
| C7 | N1 | C8 | HC81 | 100.9° | 148.7° |
| C7 | N1 | C8 | HC82 | 8.6° | 32.8° |
| N1 | C8 | C9 | HC81 | 125.3° | 119.2° |
| N1 | C8 | C9 | HC82 | 125.3° | 120.7° |
| N1 | C8 | HC81 | HC82 | 122.7° | 115.5° |
| N1 | C8 | C9 | C13 | 171.3° | 59.1° |
| N1 | C8 | C9 | HC91 | 46.0° | 62.7° |
| N1 | C8 | C9 | HC92 | 63.5° | 176.8° |
| HN1 | N1 | C8 | C9 | 46.1° | 94.1° |
| HN1 | N1 | C8 | HC81 | 79.1° | 27.2° |
| HN1 | N1 | C8 | HC82 | 171.4° | 143.1° |
| C9 | C8 | HC81 | HC82 | 122.7° | 122.0° |
| C8 | C9 | C13 | HC91 | 125.3° | 121.4° |
| C8 | C9 | C13 | HC92 | 125.3° | 123.3° |
| C8 | C9 | HC91 | HC92 | 121.2° | 116.9° |
| C8 | C9 | C13 | C12 | 86.9° | 90.0° |
| C8 | C9 | C13 | C14 | 91.6° | 90.0° |
| HC81 | C8 | C9 | C13 | 63.5° | 60.0° |
| HC81 | C8 | C9 | HC91 | 171.3° | 178.2° |
| HC81 | C8 | C9 | HC92 | 61.8° | 64.0° |
| HC82 | C8 | C9 | C13 | 46.0° | 179.8° |
| HC82 | C8 | C9 | HC91 | 79.3° | 58.0° |
| HC82 | C8 | C9 | HC92 | 171.3° | 56.2° |
| C13 | C9 | HC91 | HC92 | 121.2° | 118.8° |
| C9 | C13 | C12 | C11 | 178.2° | 180.0° |
| C9 | C13 | C12 | C14 | 178.4° | 180.0° |
| C9 | C13 | C12 | H12 | 52.9° | 0.0° |
| C9 | C13 | C14 | C15 | 173.8° | 180.0° |
| C9 | C13 | C14 | H14 | 48.5° | 0.0° |
| HC91 | C9 | C13 | C12 | 38.3° | 148.6° |
| HC91 | C9 | C13 | C14 | 143.1° | 31.4° |
| HC92 | C9 | C13 | C12 | 147.8° | 33.3° |
| HC92 | C9 | C13 | C14 | 33.7° | 146.7° |
| C11 | C10 | C15 | O2 | 170.1° | 180.0° |
| C10 | C11 | C12 | H11 | 125.2° | 180.0° |
| C10 | C11 | C12 | C13 | 0.5° | 0.0° |
| C10 | C11 | C12 | H12 | 125.7° | 180.0° |
| C11 | C10 | C15 | C14 | 4.6° | 0.0° |
| C11 | C10 | C15 | H15 | 129.9° | 180.0° |
| C11 | C10 | O2 | C16 | 26.4° | 150.0° |
| C15 | C10 | C11 | C12 | 1.2° | 0.0° |
| C15 | C10 | C11 | H11 | 124.0° | 180.0° |
| C10 | C15 | C14 | C13 | 7.7° | 0.0° |
| C10 | C15 | C14 | H15 | 125.3° | 179.9° |
| C10 | C15 | C14 | H14 | 133.0° | 180.0° |
| C15 | C10 | O2 | C16 | 163.2° | 30.1° |
| O2 | C10 | C11 | C12 | 170.7° | 179.9° |
| O2 | C10 | C11 | H11 | 45.5° | 0.1° |
| O2 | C10 | C15 | C14 | 174.7° | 179.9° |
| O2 | C10 | C15 | H15 | 60.0° | 0.0° |
| C10 | O2 | C16 | C17 | 45.3° | 59.1° |
| C10 | O2 | C16 | C18 | 164.7° | 179.1° |
| C10 | O2 | C16 | C19 | 83.6° | 60.0° |
| C11 | C12 | C13 | H12 | 125.3° | 180.0° |
| C11 | C12 | C13 | C14 | 3.4° | 0.0° |
| H11 | C11 | C12 | C13 | 124.8° | 180.0° |
| H11 | C11 | C12 | H12 | 0.5° | 0.0° |
| C12 | C13 | C14 | C15 | 7.4° | 0.0° |
| C12 | C13 | C14 | H14 | 132.7° | 180.0° |
| H12 | C12 | C13 | C14 | 128.7° | 180.0° |
| C13 | C14 | C15 | H14 | 125.3° | 180.0° |
| C13 | C14 | C15 | H15 | 133.0° | 180.0° |
| H14 | C14 | C15 | H15 | 101.7° | 0.1° |
| O2 | C16 | C17 | C18 | 121.0° | 119.1° |
| O2 | C16 | C17 | C19 | 124.1° | 115.5° |
| O2 | C16 | C18 | C19 | 109.9° | 115.5° |
| O2 | C16 | C17 | H171 | 54.8° | 178.0° |
| O2 | C16 | C17 | H172 | 180.0° | 56.8° |
| O2 | C16 | C17 | H173 | 54.8° | 61.5° |
| O2 | C16 | C18 | H181 | 54.7° | 61.5° |
| O2 | C16 | C18 | H182 | 180.0° | 177.9° |
| O2 | C16 | C18 | H183 | 54.7° | 56.7° |
| O2 | C16 | C19 | O3 | 6.4° | 146.9° |
| O2 | C16 | C19 | O4 | 158.2° | 33.0° |
| C17 | C16 | C18 | C19 | 120.3° | 125.4° |
| C16 | C17 | H171 | H172 | 132.8° | 122.8° |
| C16 | C17 | H171 | H173 | 113.6° | 122.1° |
| C16 | C17 | H172 | H173 | 125.3° | 120.7° |
| C17 | C16 | C18 | H181 | 175.4° | 179.4° |
| C17 | C16 | C18 | H182 | 50.2° | 58.8° |
| C17 | C16 | C18 | H183 | 75.1° | 62.3° |
| C17 | C16 | C19 | O3 | 139.7° | 29.9° |
| C17 | C16 | C19 | O4 | 24.9° | 150.0° |
| C18 | C16 | C17 | H171 | 66.3° | 58.9° |
| C18 | C16 | C17 | H172 | 59.0° | 62.3° |
| C18 | C16 | C17 | H173 | 175.8° | 179.4° |
| C16 | C18 | H181 | H182 | 122.3° | 123.1° |
| C16 | C18 | H181 | H183 | 118.9° | 120.8° |
| C16 | C18 | H182 | H183 | 125.2° | 122.7° |
| C18 | C16 | C19 | O3 | 106.5° | 96.1° |
| C18 | C16 | C19 | O4 | 88.9° | 83.9° |
| C19 | C16 | C17 | H171 | 178.9° | 66.5° |
| C19 | C16 | C17 | H172 | 55.9° | 172.3° |
| C19 | C16 | C17 | H173 | 69.4° | 54.0° |
| C19 | C16 | C18 | H181 | 55.2° | 53.9° |
| C19 | C16 | C18 | H182 | 70.1° | 66.6° |
| C19 | C16 | C18 | H183 | 164.6° | 172.2° |
| C16 | C19 | O3 | O4 | 162.2° | 179.9° |
| C16 | C19 | O3 | HO3 | 180.0° | 180.0° |
| H171 | C17 | H172 | H173 | 109.5° | 115.8° |
| H181 | C18 | H182 | H183 | 109.5° | 115.1° |
| O4 | C19 | O3 | HO3 | 17.8° | 0.1° |
