PJ4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C9 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C7 | sing | 1.50Å | 1.39Å | |
| C3 | C1 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | C1 | sing | 1.39Å | 1.40Å | Aromatic |
| C7 | C12 | sing | 1.50Å | 1.39Å | |
| C1 | C2 | sing | 1.50Å | 1.41Å | |
| C12 | CL16 | sing | 1.74Å | 1.75Å | |
| C12 | N6 | doub | 1.26Å | 1.35Å | |
| C2 | N6 | sing | 1.45Å | 1.35Å | |
| C2 | N5 | sing | 1.47Å | 1.36Å | |
| N5 | C10 | sing | 1.47Å | 1.46Å | |
| N5 | C11 | sing | 1.47Å | 1.46Å | |
| C10 | C14 | sing | 1.53Å | 1.55Å | |
| C11 | C15 | sing | 1.53Å | 1.55Å | |
| C14 | N17 | sing | 1.47Å | 1.48Å | |
| C15 | N17 | sing | 1.47Å | 1.49Å | |
| N17 | C18 | sing | 1.47Å | 1.48Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| C14 | H5 | sing | 1.09Å | 1.10Å | |
| C14 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C18 | H9 | sing | 1.09Å | 1.10Å | |
| C18 | H10 | sing | 1.09Å | 1.10Å | |
| C18 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C4 | H14 | sing | 1.08Å | 1.08Å | |
| C7 | H15 | sing | 1.09Å | 1.10Å | |
| C7 | H16 | sing | 1.09Å | 1.10Å | |
| C8 | H17 | sing | 1.08Å | 1.08Å | |
| C9 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C13 | C9 | 119.4° | 119.9° |
| C13 | C8 | C3 | 120.2° | 120.2° |
| C8 | C13 | H4 | 120.3° | 120.1° |
| C13 | C8 | H17 | 119.9° | 119.9° |
| C13 | C9 | C4 | 120.4° | 120.0° |
| C9 | C13 | H4 | 120.3° | 120.0° |
| C13 | C9 | H18 | 119.8° | 120.1° |
| C8 | C3 | C7 | 119.6° | 119.3° |
| C8 | C3 | C1 | 120.9° | 120.0° |
| C3 | C8 | H17 | 119.9° | 119.9° |
| C9 | C4 | C1 | 120.7° | 120.2° |
| C9 | C4 | H14 | 119.6° | 119.9° |
| C4 | C9 | H18 | 119.8° | 120.0° |
| C7 | C3 | C1 | 119.5° | 120.8° |
| C3 | C7 | C12 | 119.5° | 110.9° |
| C3 | C7 | H15 | 106.9° | 109.2° |
| C3 | C7 | H16 | 106.9° | 109.2° |
| C3 | C1 | C4 | 118.4° | 119.8° |
| C3 | C1 | C2 | 118.7° | 121.1° |
| C4 | C1 | C2 | 122.9° | 119.2° |
| C1 | C4 | H14 | 119.6° | 119.9° |
| C7 | C12 | CL16 | 119.3° | 118.1° |
| C7 | C12 | N6 | 120.3° | 123.8° |
| C12 | C7 | H15 | 106.9° | 109.2° |
| C12 | C7 | H16 | 106.9° | 109.2° |
| C1 | C2 | N6 | 120.1° | 111.8° |
| C1 | C2 | N5 | 123.5° | 109.0° |
| C1 | C2 | H1 | 90.1° | 109.0° |
| CL16 | C12 | N6 | 120.4° | 118.1° |
| C12 | N6 | C2 | 121.8° | 124.8° |
| N6 | C2 | N5 | 116.4° | 109.0° |
| N6 | C2 | H1 | 90.1° | 109.0° |
| C2 | N5 | C10 | 121.9° | 111.0° |
| C2 | N5 | C11 | 120.7° | 111.0° |
| N5 | C2 | H1 | 90.1° | 108.9° |
| C10 | N5 | C11 | 117.4° | 110.9° |
| N5 | C10 | C14 | 109.5° | 109.3° |
| N5 | C10 | H12 | 109.5° | 109.5° |
| N5 | C10 | H13 | 109.5° | 109.5° |
| N5 | C11 | C15 | 111.1° | 109.3° |
| N5 | C11 | H2 | 109.1° | 109.5° |
| N5 | C11 | H3 | 109.1° | 109.5° |
| C10 | C14 | N17 | 110.3° | 109.4° |
| C10 | C14 | H5 | 109.2° | 109.5° |
| C10 | C14 | H6 | 109.3° | 109.5° |
| C14 | C10 | H12 | 109.4° | 109.5° |
| C14 | C10 | H13 | 109.5° | 109.5° |
| C11 | C15 | N17 | 111.8° | 109.4° |
| C15 | C11 | H2 | 109.1° | 109.4° |
| C15 | C11 | H3 | 109.1° | 109.5° |
| C11 | C15 | H7 | 108.9° | 109.5° |
| C11 | C15 | H8 | 108.9° | 109.5° |
| C14 | N17 | C15 | 114.0° | 110.9° |
| C14 | N17 | C18 | 113.7° | 111.0° |
| N17 | C14 | H5 | 109.3° | 109.4° |
| N17 | C14 | H6 | 109.2° | 109.5° |
| C15 | N17 | C18 | 113.5° | 111.0° |
| N17 | C15 | H7 | 108.9° | 109.5° |
| N17 | C15 | H8 | 108.9° | 109.5° |
| N17 | C18 | H9 | 109.5° | 109.5° |
| N17 | C18 | H10 | 109.5° | 109.5° |
| N17 | C18 | H11 | 109.5° | 109.5° |
| H2 | C11 | H3 | 109.5° | 109.5° |
| H5 | C14 | H6 | 109.5° | 109.5° |
| H7 | C15 | H8 | 109.4° | 109.5° |
| H9 | C18 | H10 | 109.5° | 109.4° |
| H9 | C18 | H11 | 109.4° | 109.5° |
| H10 | C18 | H11 | 109.5° | 109.4° |
| H12 | C10 | H13 | 109.5° | 109.5° |
| H15 | C7 | H16 | 109.5° | 109.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C13 | C9 | H4 | 180.0° | 179.7° |
| C13 | C8 | C3 | H17 | 180.0° | 179.9° |
| C8 | C13 | C9 | C4 | 0.2° | 0.2° |
| C13 | C8 | C3 | C7 | 180.0° | 180.0° |
| C13 | C8 | C3 | C1 | 0.0° | 0.0° |
| C8 | C13 | C9 | H18 | 179.8° | 180.0° |
| C9 | C13 | C8 | C3 | 0.1° | 0.2° |
| C13 | C9 | C4 | H18 | 180.0° | 179.8° |
| C13 | C9 | C4 | C1 | 0.4° | 0.0° |
| C13 | C9 | C4 | H14 | 179.7° | 180.0° |
| C9 | C13 | C8 | H17 | 179.9° | 180.0° |
| C8 | C3 | C7 | C1 | 180.0° | 179.9° |
| C8 | C3 | C1 | C4 | 0.2° | 0.2° |
| C8 | C3 | C7 | C12 | 180.0° | 160.2° |
| C8 | C3 | C1 | C2 | 180.0° | 180.0° |
| C3 | C8 | C13 | H4 | 179.9° | 179.9° |
| C8 | C3 | C7 | H15 | 58.6° | 39.8° |
| C8 | C3 | C7 | H16 | 58.6° | 79.4° |
| C9 | C4 | C1 | C3 | 0.3° | 0.2° |
| C9 | C4 | C1 | H14 | 180.0° | 180.0° |
| C9 | C4 | C1 | C2 | 179.9° | 180.0° |
| C4 | C9 | C13 | H4 | 179.8° | 179.9° |
| C7 | C3 | C1 | C4 | 179.9° | 179.8° |
| C3 | C7 | C12 | H15 | 121.4° | 120.4° |
| C3 | C7 | C12 | H16 | 121.4° | 120.4° |
| C7 | C3 | C1 | C2 | 0.1° | 0.1° |
| C3 | C7 | C12 | CL16 | 180.0° | 159.3° |
| C3 | C7 | C12 | N6 | 0.1° | 20.7° |
| C3 | C7 | H15 | H16 | 115.4° | 119.3° |
| C7 | C3 | C8 | H17 | 0.0° | 0.1° |
| C3 | C1 | C4 | C2 | 179.8° | 179.8° |
| C1 | C3 | C7 | C12 | 0.0° | 19.8° |
| C3 | C1 | C2 | N6 | 0.0° | 20.3° |
| C3 | C1 | C2 | N5 | 179.8° | 140.9° |
| C3 | C1 | C2 | H1 | 90.1° | 100.3° |
| C3 | C1 | C4 | H14 | 179.7° | 179.8° |
| C1 | C3 | C7 | H15 | 121.4° | 140.1° |
| C1 | C3 | C7 | H16 | 121.4° | 100.6° |
| C1 | C3 | C8 | H17 | 179.9° | 179.8° |
| C4 | C1 | C2 | N6 | 179.8° | 159.9° |
| C4 | C1 | C2 | N5 | 0.0° | 39.3° |
| C4 | C1 | C2 | H1 | 90.1° | 79.5° |
| C1 | C4 | C9 | H18 | 179.6° | 179.8° |
| C7 | C12 | CL16 | N6 | 179.9° | 180.0° |
| C7 | C12 | N6 | C2 | 0.2° | 0.1° |
| C12 | C7 | H15 | H16 | 115.4° | 119.3° |
| C1 | C2 | N6 | C12 | 0.1° | 21.0° |
| C1 | C2 | N6 | N5 | 179.8° | 120.6° |
| C1 | C2 | N6 | H1 | 90.1° | 120.6° |
| C1 | C2 | N5 | H1 | 90.1° | 118.8° |
| C1 | C2 | N5 | C10 | 57.7° | 175.0° |
| C1 | C2 | N5 | C11 | 123.0° | 61.2° |
| C2 | C1 | C4 | H14 | 0.1° | 0.0° |
| CL16 | C12 | N6 | C2 | 179.9° | 179.9° |
| CL16 | C12 | C7 | H15 | 58.6° | 39.0° |
| CL16 | C12 | C7 | H16 | 58.6° | 80.3° |
| C12 | N6 | C2 | N5 | 179.9° | 141.6° |
| C12 | N6 | C2 | H1 | 90.0° | 99.6° |
| N6 | C12 | C7 | H15 | 121.3° | 141.1° |
| N6 | C12 | C7 | H16 | 121.5° | 99.7° |
| N6 | C2 | N5 | H1 | 90.1° | 118.9° |
| N6 | C2 | N5 | C10 | 122.5° | 62.7° |
| N6 | C2 | N5 | C11 | 56.8° | 61.1° |
| C2 | N5 | C10 | C11 | 179.4° | 123.8° |
| C2 | N5 | C10 | C14 | 161.7° | 176.8° |
| C2 | N5 | C11 | C15 | 142.3° | 176.8° |
| C2 | N5 | C11 | H2 | 97.5° | 63.3° |
| C2 | N5 | C11 | H3 | 22.0° | 56.9° |
| C2 | N5 | C10 | H12 | 78.3° | 56.9° |
| C2 | N5 | C10 | H13 | 41.7° | 63.2° |
| N5 | C10 | C14 | H12 | 120.0° | 119.9° |
| N5 | C10 | C14 | H13 | 120.0° | 120.0° |
| C10 | N5 | C11 | C15 | 37.1° | 59.3° |
| N5 | C10 | C14 | N17 | 61.6° | 58.4° |
| C10 | N5 | C2 | H1 | 32.4° | 56.2° |
| C10 | N5 | C11 | H2 | 83.1° | 60.6° |
| C10 | N5 | C11 | H3 | 157.4° | 179.3° |
| N5 | C10 | C14 | H5 | 178.3° | 178.3° |
| N5 | C10 | C14 | H6 | 58.5° | 61.6° |
| N5 | C10 | H12 | H13 | 120.0° | 120.1° |
| C11 | N5 | C10 | C14 | 18.9° | 59.4° |
| N5 | C11 | C15 | H2 | 120.2° | 120.0° |
| N5 | C11 | C15 | H3 | 120.3° | 120.0° |
| N5 | C11 | C15 | N17 | 54.8° | 58.4° |
| C11 | N5 | C2 | H1 | 146.9° | 180.0° |
| N5 | C11 | H2 | H3 | 119.2° | 120.1° |
| N5 | C11 | C15 | H7 | 175.2° | 61.6° |
| N5 | C11 | C15 | H8 | 65.6° | 178.4° |
| C11 | N5 | C10 | H12 | 101.1° | 179.3° |
| C11 | N5 | C10 | H13 | 138.9° | 60.6° |
| C10 | C14 | N17 | H5 | 120.1° | 119.9° |
| C10 | C14 | N17 | H6 | 120.1° | 120.0° |
| C10 | C14 | N17 | C15 | 43.6° | 59.4° |
| C10 | C14 | N17 | C18 | 175.8° | 176.8° |
| C10 | C14 | H5 | H6 | 119.6° | 120.1° |
| C14 | C10 | H12 | H13 | 120.0° | 120.1° |
| C11 | C15 | N17 | C14 | 12.7° | 59.3° |
| C11 | C15 | N17 | H7 | 120.3° | 119.9° |
| C11 | C15 | N17 | H8 | 120.4° | 120.0° |
| C11 | C15 | N17 | C18 | 119.6° | 176.8° |
| C15 | C11 | H2 | H3 | 119.3° | 120.0° |
| C11 | C15 | H7 | H8 | 118.9° | 120.0° |
| C14 | N17 | C15 | C18 | 132.3° | 123.9° |
| N17 | C14 | H5 | H6 | 119.6° | 120.0° |
| C14 | N17 | C15 | H7 | 133.0° | 60.6° |
| C14 | N17 | C15 | H8 | 107.7° | 179.3° |
| C14 | N17 | C18 | H9 | 180.0° | 60.0° |
| C14 | N17 | C18 | H10 | 60.0° | 180.0° |
| C14 | N17 | C18 | H11 | 60.0° | 60.1° |
| N17 | C14 | C10 | H12 | 58.4° | 178.4° |
| N17 | C14 | C10 | H13 | 178.4° | 61.5° |
| N17 | C15 | C11 | H2 | 65.4° | 61.6° |
| N17 | C15 | C11 | H3 | 175.1° | 178.4° |
| C15 | N17 | C14 | H5 | 163.8° | 179.3° |
| C15 | N17 | C14 | H6 | 76.5° | 60.7° |
| N17 | C15 | H7 | H8 | 118.9° | 120.1° |
| C15 | N17 | C18 | H9 | 47.6° | 63.8° |
| C15 | N17 | C18 | H10 | 167.6° | 56.2° |
| C15 | N17 | C18 | H11 | 72.4° | 176.1° |
| C18 | N17 | C14 | H5 | 64.1° | 56.9° |
| C18 | N17 | C14 | H6 | 55.7° | 63.2° |
| C18 | N17 | C15 | H7 | 0.7° | 63.2° |
| C18 | N17 | C15 | H8 | 120.0° | 56.8° |
| N17 | C18 | H9 | H10 | 120.0° | 120.0° |
| N17 | C18 | H9 | H11 | 120.0° | 120.1° |
| N17 | C18 | H10 | H11 | 120.0° | 120.0° |
| H2 | C11 | C15 | H7 | 54.9° | 178.4° |
| H2 | C11 | C15 | H8 | 174.2° | 58.4° |
| H3 | C11 | C15 | H7 | 64.6° | 58.4° |
| H3 | C11 | C15 | H8 | 54.7° | 61.6° |
| H4 | C13 | C8 | H17 | 0.1° | 0.2° |
| H4 | C13 | C9 | H18 | 0.3° | 0.3° |
| H5 | C14 | C10 | H12 | 61.7° | 61.7° |
| H5 | C14 | C10 | H13 | 58.3° | 58.4° |
| H6 | C14 | C10 | H12 | 178.5° | 58.3° |
| H6 | C14 | C10 | H13 | 61.5° | 178.4° |
| H9 | C18 | H10 | H11 | 120.0° | 120.0° |
| H14 | C4 | C9 | H18 | 0.3° | 0.2° |
