PQC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.35Å | 1.63Å | Aromatic |
| C1 | C3 | sing | 1.41Å | 1.56Å | Aromatic |
| C2 | C14 | sing | 1.41Å | 1.57Å | Aromatic |
| C3 | C4 | doub | 1.40Å | 1.46Å | Aromatic |
| C3 | S6 | sing | 1.76Å | 1.75Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.45Å | Aromatic |
| C4 | C13 | sing | 1.47Å | 1.47Å | Aromatic |
| C5 | C7 | doub | 1.34Å | 1.45Å | Aromatic |
| S6 | C7 | sing | 1.76Å | 1.71Å | Aromatic |
| C7 | C8 | sing | 1.48Å | 1.46Å | Aromatic |
| C8 | C9 | doub | 1.40Å | 1.46Å | Aromatic |
| C8 | C10 | sing | 1.40Å | 1.46Å | Aromatic |
| C9 | C30 | sing | 1.38Å | 1.41Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.44Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.46Å | Aromatic |
| C12 | C30 | doub | 1.38Å | 1.44Å | Aromatic |
| C13 | C14 | doub | 1.41Å | 1.54Å | Aromatic |
| C13 | N17 | sing | 1.33Å | 1.48Å | Aromatic |
| C14 | C15 | sing | 1.41Å | 1.36Å | Aromatic |
| C15 | N16 | doub | 1.32Å | 1.37Å | Aromatic |
| N16 | C18 | sing | 1.33Å | 1.39Å | Aromatic |
| N17 | C18 | doub | 1.32Å | 1.39Å | Aromatic |
| C18 | N19 | sing | 1.39Å | 1.41Å | |
| N19 | C20 | sing | 1.40Å | 1.47Å | |
| C20 | C21 | doub | 1.39Å | 1.49Å | Aromatic |
| C20 | C22 | sing | 1.39Å | 1.45Å | Aromatic |
| C21 | C25 | sing | 1.38Å | 1.49Å | Aromatic |
| C22 | C23 | doub | 1.38Å | 1.43Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.42Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.51Å | Aromatic |
| C25 | S26 | sing | 1.76Å | 1.80Å | |
| S26 | O27 | doub | 1.42Å | 1.54Å | |
| S26 | O28 | doub | 1.42Å | 1.40Å | |
| S26 | N29 | sing | 1.66Å | 1.84Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| N19 | HN19 | sing | 0.97Å | 1.00Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| N29 | HN29 | sing | 0.97Å | 1.00Å | |
| N29 | HN2A | sing | 0.97Å | 1.00Å | |
| C30 | H30 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C3 | 114.1° | 122.1° |
| C1 | C2 | C14 | 117.6° | 120.5° |
| C2 | C1 | H1 | 122.9° | 119.0° |
| C1 | C2 | H2 | 121.2° | 119.8° |
| C1 | C3 | C4 | 124.4° | 120.4° |
| C1 | C3 | S6 | 127.5° | 130.2° |
| C3 | C1 | H1 | 123.0° | 118.9° |
| C2 | C14 | C13 | 121.9° | 119.8° |
| C2 | C14 | C15 | 122.5° | 121.9° |
| C14 | C2 | H2 | 121.2° | 119.7° |
| C4 | C3 | S6 | 108.1° | 109.5° |
| C3 | C4 | C5 | 114.8° | 112.8° |
| C3 | C4 | C13 | 123.3° | 117.9° |
| C3 | S6 | C7 | 94.9° | 91.6° |
| C5 | C4 | C13 | 121.9° | 129.4° |
| C4 | C5 | C7 | 109.6° | 115.6° |
| C4 | C5 | H5 | 125.2° | 122.2° |
| C4 | C13 | C14 | 118.0° | 119.3° |
| C4 | C13 | N17 | 122.3° | 121.5° |
| C5 | C7 | S6 | 112.6° | 110.6° |
| C5 | C7 | C8 | 124.3° | 124.7° |
| C7 | C5 | H5 | 125.2° | 122.2° |
| S6 | C7 | C8 | 123.0° | 124.7° |
| C7 | C8 | C9 | 117.7° | 120.1° |
| C7 | C8 | C10 | 121.9° | 120.1° |
| C9 | C8 | C10 | 120.3° | 119.7° |
| C8 | C9 | C30 | 121.1° | 119.8° |
| C8 | C9 | H9 | 119.4° | 120.1° |
| C8 | C10 | C11 | 117.6° | 119.9° |
| C8 | C10 | H10 | 121.2° | 120.1° |
| C9 | C30 | C12 | 119.9° | 120.2° |
| C30 | C9 | H9 | 119.4° | 120.1° |
| C9 | C30 | H30 | 120.1° | 119.9° |
| C10 | C11 | C12 | 121.8° | 120.1° |
| C11 | C10 | H10 | 121.2° | 120.0° |
| C10 | C11 | H11 | 119.1° | 119.9° |
| C11 | C12 | C30 | 119.3° | 120.3° |
| C12 | C11 | H11 | 119.1° | 120.0° |
| C11 | C12 | H12 | 120.4° | 119.8° |
| C30 | C12 | H12 | 120.3° | 119.9° |
| C12 | C30 | H30 | 120.1° | 119.9° |
| C14 | C13 | N17 | 119.6° | 119.2° |
| C13 | C14 | C15 | 115.5° | 118.3° |
| C13 | N17 | C18 | 117.2° | 120.0° |
| C14 | C15 | N16 | 123.7° | 118.4° |
| C14 | C15 | H15 | 118.1° | 120.8° |
| C15 | N16 | C18 | 122.8° | 121.6° |
| N16 | C15 | H15 | 118.2° | 120.8° |
| N16 | C18 | N17 | 121.3° | 122.5° |
| N16 | C18 | N19 | 119.1° | 118.8° |
| N17 | C18 | N19 | 119.5° | 118.7° |
| C18 | N19 | C20 | 122.7° | 120.0° |
| C18 | N19 | HN19 | 118.7° | 120.0° |
| N19 | C20 | C21 | 126.4° | 120.0° |
| N19 | C20 | C22 | 118.6° | 120.1° |
| C20 | N19 | HN19 | 118.6° | 120.0° |
| C21 | C20 | C22 | 114.4° | 119.9° |
| C20 | C21 | C25 | 119.8° | 119.8° |
| C20 | C21 | H21 | 120.1° | 120.1° |
| C20 | C22 | C23 | 130.3° | 119.9° |
| C20 | C22 | H22 | 114.8° | 120.1° |
| C21 | C25 | C24 | 118.2° | 120.1° |
| C21 | C25 | S26 | 123.7° | 119.9° |
| C25 | C21 | H21 | 120.1° | 120.1° |
| C22 | C23 | C24 | 113.5° | 120.1° |
| C23 | C22 | H22 | 114.8° | 120.0° |
| C22 | C23 | H23 | 123.3° | 120.0° |
| C23 | C24 | C25 | 123.8° | 120.2° |
| C24 | C23 | H23 | 123.3° | 119.9° |
| C23 | C24 | H24 | 118.1° | 119.9° |
| C24 | C25 | S26 | 118.0° | 120.0° |
| C25 | C24 | H24 | 118.1° | 119.9° |
| C25 | S26 | O27 | 108.0° | 106.4° |
| C25 | S26 | O28 | 108.7° | 106.4° |
| C25 | S26 | N29 | 104.7° | 107.2° |
| O27 | S26 | O28 | 126.6° | 123.2° |
| O27 | S26 | N29 | 106.0° | 106.4° |
| O28 | S26 | N29 | 100.8° | 106.4° |
| S26 | N29 | HN29 | 109.5° | 120.0° |
| S26 | N29 | HN2A | 109.4° | 120.0° |
| HN29 | N29 | HN2A | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C3 | H1 | 180.0° | 179.6° |
| C1 | C2 | C14 | H2 | 180.0° | 180.0° |
| C2 | C1 | C3 | C4 | 0.7° | 0.0° |
| C2 | C1 | C3 | S6 | 178.5° | 180.0° |
| C1 | C2 | C14 | C13 | 10.2° | 0.0° |
| C1 | C2 | C14 | C15 | 172.1° | 179.9° |
| C3 | C1 | C2 | C14 | 7.0° | 0.0° |
| C1 | C3 | C4 | S6 | 179.4° | 179.9° |
| C1 | C3 | C4 | C5 | 179.0° | 179.9° |
| C1 | C3 | C4 | C13 | 3.1° | 0.0° |
| C1 | C3 | S6 | C7 | 178.8° | 179.9° |
| C3 | C1 | C2 | H2 | 173.0° | 180.0° |
| C2 | C14 | C13 | C4 | 6.6° | 0.1° |
| C2 | C14 | C13 | C15 | 177.9° | 179.9° |
| C2 | C14 | C13 | N17 | 176.2° | 179.9° |
| C2 | C14 | C15 | N16 | 176.8° | 179.9° |
| C14 | C2 | C1 | H1 | 173.0° | 179.7° |
| C2 | C14 | C15 | H15 | 3.2° | 0.1° |
| C3 | C4 | C5 | C13 | 178.0° | 180.0° |
| C3 | C4 | C5 | C7 | 0.0° | 0.0° |
| C4 | C3 | S6 | C7 | 0.6° | 0.0° |
| C3 | C4 | C13 | C14 | 0.2° | 0.0° |
| C3 | C4 | C13 | N17 | 176.9° | 180.0° |
| C4 | C3 | C1 | H1 | 179.3° | 179.7° |
| C3 | C4 | C5 | H5 | 180.0° | 180.0° |
| S6 | C3 | C4 | C5 | 0.4° | 0.0° |
| S6 | C3 | C4 | C13 | 177.5° | 180.0° |
| C3 | S6 | C7 | C5 | 0.6° | 0.0° |
| C3 | S6 | C7 | C8 | 177.4° | 180.0° |
| S6 | C3 | C1 | H1 | 1.5° | 0.4° |
| C4 | C5 | C7 | H5 | 180.0° | 180.0° |
| C4 | C5 | C7 | S6 | 0.5° | 0.0° |
| C4 | C5 | C7 | C8 | 177.6° | 180.0° |
| C5 | C4 | C13 | C14 | 178.0° | 180.0° |
| C5 | C4 | C13 | N17 | 0.9° | 0.0° |
| C13 | C4 | C5 | C7 | 178.0° | 180.0° |
| C4 | C13 | C14 | N17 | 177.2° | 180.0° |
| C4 | C13 | C14 | C15 | 175.5° | 179.9° |
| C4 | C13 | N17 | C18 | 175.5° | 180.0° |
| C13 | C4 | C5 | H5 | 2.0° | 0.0° |
| C5 | C7 | S6 | C8 | 178.1° | 180.0° |
| C5 | C7 | C8 | C9 | 172.5° | 180.0° |
| C5 | C7 | C8 | C10 | 4.3° | 0.3° |
| S6 | C7 | C8 | C9 | 5.3° | 0.1° |
| S6 | C7 | C8 | C10 | 177.9° | 179.7° |
| S6 | C7 | C5 | H5 | 179.5° | 180.0° |
| C7 | C8 | C9 | C10 | 176.9° | 179.7° |
| C7 | C8 | C9 | C30 | 176.0° | 180.0° |
| C7 | C8 | C10 | C11 | 176.1° | 180.0° |
| C8 | C7 | C5 | H5 | 2.4° | 0.0° |
| C7 | C8 | C9 | H9 | 4.0° | 0.1° |
| C7 | C8 | C10 | H10 | 3.9° | 0.0° |
| C8 | C9 | C30 | H9 | 180.0° | 179.9° |
| C9 | C8 | C10 | C11 | 0.6° | 0.3° |
| C8 | C9 | C30 | C12 | 0.8° | 0.1° |
| C9 | C8 | C10 | H10 | 179.4° | 179.7° |
| C8 | C9 | C30 | H30 | 179.2° | 179.9° |
| C10 | C8 | C9 | C30 | 0.9° | 0.4° |
| C8 | C10 | C11 | H10 | 180.0° | 180.0° |
| C8 | C10 | C11 | C12 | 0.4° | 0.0° |
| C10 | C8 | C9 | H9 | 179.1° | 179.8° |
| C8 | C10 | C11 | H11 | 179.6° | 180.0° |
| C9 | C30 | C12 | C11 | 0.5° | 0.3° |
| C9 | C30 | C12 | H30 | 180.0° | 180.0° |
| C9 | C30 | C12 | H12 | 179.5° | 180.0° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C30 | 0.3° | 0.3° |
| C10 | C11 | C12 | H12 | 179.7° | 180.0° |
| C11 | C12 | C30 | H12 | 180.0° | 179.7° |
| C12 | C11 | C10 | H10 | 179.7° | 180.0° |
| C11 | C12 | C30 | H30 | 179.5° | 179.7° |
| C12 | C30 | C9 | H9 | 179.2° | 179.9° |
| C30 | C12 | C11 | H11 | 179.7° | 179.7° |
| C13 | C14 | C15 | N16 | 1.0° | 0.1° |
| C14 | C13 | N17 | C18 | 1.6° | 0.0° |
| C13 | C14 | C2 | H2 | 169.8° | 180.0° |
| C13 | C14 | C15 | H15 | 179.0° | 180.0° |
| N17 | C13 | C14 | C15 | 1.7° | 0.1° |
| C13 | N17 | C18 | N16 | 0.9° | 0.0° |
| C13 | N17 | C18 | N19 | 176.2° | 179.9° |
| C14 | C15 | N16 | H15 | 180.0° | 180.0° |
| C14 | C15 | N16 | C18 | 0.4° | 0.0° |
| C15 | C14 | C2 | H2 | 7.9° | 0.1° |
| C15 | N16 | C18 | N17 | 0.3° | 0.0° |
| C15 | N16 | C18 | N19 | 175.6° | 180.0° |
| N16 | C18 | N17 | N19 | 175.3° | 179.9° |
| N16 | C18 | N19 | C20 | 170.2° | 5.5° |
| C18 | N16 | C15 | H15 | 179.6° | 180.0° |
| N16 | C18 | N19 | HN19 | 9.7° | 174.4° |
| N17 | C18 | N19 | C20 | 14.4° | 174.5° |
| N17 | C18 | N19 | HN19 | 165.6° | 5.6° |
| C18 | N19 | C20 | HN19 | 180.0° | 179.9° |
| C18 | N19 | C20 | C21 | 26.4° | 146.2° |
| C18 | N19 | C20 | C22 | 163.4° | 34.1° |
| N19 | C20 | C21 | C22 | 170.6° | 179.8° |
| N19 | C20 | C21 | C25 | 171.6° | 180.0° |
| N19 | C20 | C22 | C23 | 172.3° | 180.0° |
| N19 | C20 | C21 | H21 | 8.4° | 0.0° |
| N19 | C20 | C22 | H22 | 7.7° | 0.0° |
| C20 | C21 | C25 | H21 | 180.0° | 180.0° |
| C21 | C20 | C22 | C23 | 0.9° | 0.2° |
| C20 | C21 | C25 | C24 | 0.8° | 0.0° |
| C20 | C21 | C25 | S26 | 177.4° | 180.0° |
| C21 | C20 | N19 | HN19 | 153.6° | 33.7° |
| C21 | C20 | C22 | H22 | 179.1° | 179.7° |
| C22 | C20 | C21 | C25 | 1.0° | 0.2° |
| C20 | C22 | C23 | H22 | 180.0° | 179.9° |
| C20 | C22 | C23 | C24 | 0.5° | 0.0° |
| C22 | C20 | N19 | HN19 | 16.6° | 146.0° |
| C22 | C20 | C21 | H21 | 179.0° | 179.8° |
| C20 | C22 | C23 | H23 | 179.5° | 180.0° |
| C21 | C25 | C24 | C23 | 0.4° | 0.2° |
| C21 | C25 | C24 | S26 | 176.7° | 180.0° |
| C21 | C25 | S26 | O27 | 163.3° | 156.5° |
| C21 | C25 | S26 | O28 | 56.3° | 23.5° |
| C21 | C25 | S26 | N29 | 50.7° | 90.0° |
| C21 | C25 | C24 | H24 | 179.6° | 180.0° |
| C22 | C23 | C24 | H23 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 0.2° | 0.2° |
| C22 | C23 | C24 | H24 | 179.8° | 180.0° |
| C23 | C24 | C25 | H24 | 180.0° | 179.9° |
| C23 | C24 | C25 | S26 | 177.1° | 179.8° |
| C24 | C23 | C22 | H22 | 179.5° | 179.9° |
| C24 | C25 | S26 | O27 | 13.2° | 23.6° |
| C24 | C25 | S26 | O28 | 127.2° | 156.5° |
| C24 | C25 | S26 | N29 | 125.8° | 89.9° |
| C24 | C25 | C21 | H21 | 179.2° | 180.0° |
| C25 | C24 | C23 | H23 | 179.8° | 179.8° |
| C25 | S26 | O27 | O28 | 131.3° | 123.0° |
| C25 | S26 | O27 | N29 | 111.7° | 114.1° |
| C25 | S26 | O28 | N29 | 109.7° | 114.1° |
| S26 | C25 | C21 | H21 | 2.6° | 0.0° |
| S26 | C25 | C24 | H24 | 2.9° | 0.1° |
| C25 | S26 | N29 | HN29 | 180.0° | 0.0° |
| C25 | S26 | N29 | HN2A | 60.0° | 180.0° |
| O27 | S26 | O28 | N29 | 119.3° | 122.9° |
| O27 | S26 | N29 | HN29 | 66.0° | 113.5° |
| O27 | S26 | N29 | HN2A | 54.0° | 66.5° |
| O28 | S26 | N29 | HN29 | 67.2° | 113.6° |
| O28 | S26 | N29 | HN2A | 172.7° | 66.4° |
| S26 | N29 | HN29 | HN2A | 120.0° | 180.0° |
| H1 | C1 | C2 | H2 | 7.0° | 0.3° |
| H9 | C9 | C30 | H30 | 0.8° | 0.1° |
| H10 | C10 | C11 | H11 | 0.3° | 0.0° |
| H11 | C11 | C12 | H12 | 0.3° | 0.0° |
| H12 | C12 | C30 | H30 | 0.5° | 0.0° |
| H22 | C22 | C23 | H23 | 0.5° | 0.0° |
| H23 | C23 | C24 | H24 | 0.2° | 0.1° |
