PJ6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C13 | doub | 1.31Å | 1.33Å | Aromatic |
| N1 | C12 | sing | 1.32Å | 1.34Å | Aromatic |
| C13 | C14 | sing | 1.41Å | 1.41Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.40Å | 1.42Å | Aromatic |
| C14 | C19 | sing | 1.42Å | 1.42Å | Aromatic |
| C15 | C16 | sing | 1.36Å | 1.37Å | Aromatic |
| C11 | C19 | sing | 1.41Å | 1.43Å | Aromatic |
| C11 | N | sing | 1.40Å | 1.41Å | |
| C19 | C18 | doub | 1.40Å | 1.42Å | Aromatic |
| N | C10 | sing | 1.35Å | 1.35Å | |
| CL | C7 | sing | 1.74Å | 1.74Å | |
| C16 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| O2 | C10 | doub | 1.21Å | 1.22Å | |
| C10 | C1 | sing | 1.51Å | 1.56Å | |
| C18 | C17 | sing | 1.36Å | 1.37Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| O | C1 | sing | 1.43Å | 1.44Å | |
| O | C | sing | 1.43Å | 1.43Å | |
| C1 | C9 | sing | 1.51Å | 1.51Å | |
| C1 | C2 | sing | 1.53Å | 1.54Å | |
| C9 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| C4 | O1 | sing | 1.36Å | 1.37Å | |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| C3 | O1 | sing | 1.43Å | 1.44Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C17 | H6 | sing | 1.08Å | 1.08Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| N | H14 | sing | 0.97Å | 1.00Å | |
| C18 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C12 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | N1 | C12 | 117.7° | 122.9° |
| N1 | C13 | C14 | 124.2° | 120.2° |
| N1 | C13 | H4 | 117.9° | 119.9° |
| N1 | C12 | C11 | 124.7° | 121.6° |
| N1 | C12 | H17 | 117.6° | 119.2° |
| C13 | C14 | C15 | 123.3° | 121.9° |
| C13 | C14 | C19 | 117.6° | 118.7° |
| C14 | C13 | H4 | 117.9° | 119.9° |
| C12 | C11 | C19 | 117.7° | 118.4° |
| C12 | C11 | N | 124.1° | 120.8° |
| C11 | C12 | H17 | 117.7° | 119.2° |
| C15 | C14 | C19 | 119.1° | 119.3° |
| C14 | C15 | C16 | 120.6° | 119.5° |
| C14 | C15 | H5 | 119.7° | 120.2° |
| C14 | C19 | C11 | 118.0° | 118.2° |
| C14 | C19 | C18 | 118.1° | 119.6° |
| C15 | C16 | C17 | 120.6° | 121.1° |
| C16 | C15 | H5 | 119.7° | 120.3° |
| C15 | C16 | H16 | 119.7° | 119.4° |
| C19 | C11 | N | 118.0° | 120.8° |
| C11 | C19 | C18 | 123.8° | 122.2° |
| C11 | N | C10 | 126.7° | 120.0° |
| C11 | N | H14 | 116.7° | 120.0° |
| C19 | C18 | C17 | 120.9° | 119.5° |
| C19 | C18 | H15 | 119.5° | 120.3° |
| N | C10 | O2 | 122.4° | 120.0° |
| N | C10 | C1 | 114.9° | 120.0° |
| C10 | N | H14 | 116.6° | 120.0° |
| CL | C7 | C8 | 118.8° | 120.0° |
| CL | C7 | C6 | 119.1° | 120.1° |
| C16 | C17 | C18 | 120.7° | 121.0° |
| C16 | C17 | H6 | 119.7° | 119.5° |
| C17 | C16 | H16 | 119.7° | 119.5° |
| O2 | C10 | C1 | 122.7° | 120.0° |
| C10 | C1 | O | 104.0° | 109.4° |
| C10 | C1 | C9 | 110.5° | 109.4° |
| C10 | C1 | C2 | 107.5° | 109.3° |
| C18 | C17 | H6 | 119.7° | 119.5° |
| C17 | C18 | H15 | 119.5° | 120.2° |
| C7 | C8 | C9 | 119.3° | 120.3° |
| C8 | C7 | C6 | 121.9° | 119.9° |
| C7 | C8 | H3 | 120.3° | 119.8° |
| C8 | C9 | C1 | 121.1° | 118.7° |
| C8 | C9 | C4 | 118.5° | 119.8° |
| C9 | C8 | H3 | 120.3° | 119.9° |
| C7 | C6 | C5 | 119.3° | 120.0° |
| C7 | C6 | H2 | 120.3° | 120.0° |
| C1 | O | C | 117.5° | 114.0° |
| O | C1 | C9 | 116.6° | 109.4° |
| O | C1 | C2 | 104.3° | 109.6° |
| O | C | H11 | 109.5° | 109.5° |
| O | C | H12 | 109.5° | 109.5° |
| O | C | H13 | 109.5° | 109.5° |
| C9 | C1 | C2 | 113.1° | 109.7° |
| C1 | C9 | C4 | 120.4° | 121.4° |
| C1 | C2 | C3 | 111.2° | 108.4° |
| C1 | C2 | H9 | 109.0° | 109.7° |
| C1 | C2 | H10 | 109.0° | 109.7° |
| C9 | C4 | C5 | 121.5° | 119.8° |
| C9 | C4 | O1 | 122.8° | 121.8° |
| C6 | C5 | C4 | 119.4° | 120.2° |
| C6 | C5 | H1 | 120.3° | 119.9° |
| C5 | C6 | H2 | 120.4° | 120.0° |
| C5 | C4 | O1 | 115.7° | 118.4° |
| C4 | C5 | H1 | 120.3° | 119.9° |
| C4 | O1 | C3 | 114.3° | 117.8° |
| C2 | C3 | O1 | 111.2° | 108.4° |
| C2 | C3 | H7 | 109.0° | 109.7° |
| C2 | C3 | H8 | 109.0° | 109.7° |
| C3 | C2 | H9 | 109.0° | 109.7° |
| C3 | C2 | H10 | 109.0° | 109.6° |
| O1 | C3 | H7 | 109.1° | 109.7° |
| O1 | C3 | H8 | 109.0° | 109.6° |
| H7 | C3 | H8 | 109.4° | 109.6° |
| H9 | C2 | H10 | 109.5° | 109.7° |
| H11 | C | H12 | 109.5° | 109.4° |
| H11 | C | H13 | 109.5° | 109.5° |
| H12 | C | H13 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C13 | C14 | H4 | 180.0° | 179.9° |
| C13 | N1 | C12 | C11 | 0.2° | 0.0° |
| N1 | C13 | C14 | C15 | 177.4° | 179.9° |
| N1 | C13 | C14 | C19 | 0.3° | 0.1° |
| C13 | N1 | C12 | H17 | 179.8° | 180.0° |
| C12 | N1 | C13 | C14 | 0.1° | 0.0° |
| N1 | C12 | C11 | H17 | 180.0° | 180.0° |
| N1 | C12 | C11 | C19 | 0.9° | 0.1° |
| N1 | C12 | C11 | N | 174.7° | 180.0° |
| C12 | N1 | C13 | H4 | 179.9° | 180.0° |
| C13 | C14 | C15 | C19 | 177.8° | 180.0° |
| C13 | C14 | C15 | C16 | 178.3° | 180.0° |
| C13 | C14 | C19 | C11 | 1.0° | 0.1° |
| C13 | C14 | C19 | C18 | 178.6° | 180.0° |
| C13 | C14 | C15 | H5 | 1.7° | 0.0° |
| C12 | C11 | C19 | C14 | 1.3° | 0.1° |
| C12 | C11 | C19 | N | 175.9° | 179.9° |
| C12 | C11 | C19 | C18 | 178.7° | 180.0° |
| C12 | C11 | N | C10 | 98.1° | 18.9° |
| C12 | C11 | N | H14 | 81.9° | 161.2° |
| C14 | C15 | C16 | H5 | 180.0° | 180.0° |
| C15 | C14 | C19 | C11 | 176.9° | 179.9° |
| C15 | C14 | C19 | C18 | 0.7° | 0.0° |
| C14 | C15 | C16 | C17 | 0.1° | 0.1° |
| C15 | C14 | C13 | H4 | 2.6° | 0.0° |
| C14 | C15 | C16 | H16 | 179.9° | 180.0° |
| C19 | C14 | C15 | C16 | 0.5° | 0.0° |
| C14 | C19 | C11 | C18 | 177.5° | 179.9° |
| C14 | C19 | C11 | N | 174.6° | 180.0° |
| C14 | C19 | C18 | C17 | 0.5° | 0.0° |
| C19 | C14 | C13 | H4 | 179.7° | 180.0° |
| C19 | C14 | C15 | H5 | 179.5° | 180.0° |
| C14 | C19 | C18 | H15 | 179.5° | 180.0° |
| C15 | C16 | C17 | H16 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.1° | 0.1° |
| C15 | C16 | C17 | H6 | 179.9° | 180.0° |
| C19 | C11 | N | C10 | 77.5° | 161.0° |
| C11 | C19 | C18 | C17 | 176.9° | 180.0° |
| C19 | C11 | N | H14 | 102.5° | 18.9° |
| C11 | C19 | C18 | H15 | 3.1° | 0.0° |
| C19 | C11 | C12 | H17 | 179.1° | 180.0° |
| N | C11 | C19 | C18 | 2.8° | 0.0° |
| C11 | N | C10 | H14 | 180.0° | 179.9° |
| C11 | N | C10 | O2 | 15.5° | 5.2° |
| C11 | N | C10 | C1 | 162.6° | 174.7° |
| N | C11 | C12 | H17 | 5.3° | 0.0° |
| C19 | C18 | C17 | C16 | 0.1° | 0.1° |
| C19 | C18 | C17 | H15 | 180.0° | 180.0° |
| C19 | C18 | C17 | H6 | 179.9° | 180.0° |
| N | C10 | O2 | C1 | 177.9° | 179.9° |
| N | C10 | C1 | O | 4.2° | 37.2° |
| N | C10 | C1 | C9 | 130.0° | 82.7° |
| N | C10 | C1 | C2 | 106.0° | 157.2° |
| CL | C7 | C8 | C6 | 175.4° | 180.0° |
| CL | C7 | C8 | C9 | 171.4° | 179.9° |
| CL | C7 | C6 | C5 | 172.7° | 179.9° |
| CL | C7 | C6 | H2 | 7.3° | 0.1° |
| CL | C7 | C8 | H3 | 8.6° | 0.0° |
| C16 | C17 | C18 | H6 | 180.0° | 179.9° |
| C17 | C16 | C15 | H5 | 179.9° | 180.0° |
| C16 | C17 | C18 | H15 | 179.9° | 179.9° |
| O2 | C10 | C1 | O | 177.7° | 142.9° |
| O2 | C10 | C1 | C9 | 51.9° | 97.2° |
| O2 | C10 | C1 | C2 | 72.1° | 22.9° |
| O2 | C10 | N | H14 | 164.5° | 174.7° |
| C10 | C1 | C9 | C8 | 64.8° | 77.6° |
| C10 | C1 | O | C9 | 121.9° | 119.9° |
| C10 | C1 | O | C2 | 112.6° | 119.8° |
| C10 | C1 | O | C | 151.2° | 64.5° |
| C10 | C1 | C9 | C2 | 120.7° | 119.9° |
| C10 | C1 | C9 | C4 | 114.1° | 102.0° |
| C10 | C1 | C2 | C3 | 90.1° | 71.8° |
| C10 | C1 | C2 | H9 | 30.2° | 47.9° |
| C10 | C1 | C2 | H10 | 149.6° | 168.5° |
| C1 | C10 | N | H14 | 17.4° | 5.4° |
| C18 | C17 | C16 | H16 | 179.9° | 180.0° |
| C7 | C8 | C9 | H3 | 180.0° | 179.9° |
| C7 | C8 | C9 | C1 | 179.1° | 179.7° |
| C7 | C8 | C9 | C4 | 2.0° | 0.1° |
| C8 | C7 | C6 | C5 | 2.7° | 0.2° |
| C8 | C7 | C6 | H2 | 177.3° | 179.9° |
| C9 | C8 | C7 | C6 | 4.0° | 0.2° |
| C8 | C9 | C1 | O | 53.6° | 42.3° |
| C8 | C9 | C1 | C4 | 178.9° | 179.6° |
| C8 | C9 | C1 | C2 | 174.5° | 162.5° |
| C8 | C9 | C4 | C5 | 1.1° | 0.1° |
| C8 | C9 | C4 | O1 | 177.3° | 179.8° |
| C7 | C6 | C5 | H2 | 180.0° | 180.0° |
| C7 | C6 | C5 | C4 | 0.5° | 0.1° |
| C7 | C6 | C5 | H1 | 179.5° | 180.0° |
| C6 | C7 | C8 | H3 | 176.0° | 180.0° |
| O | C1 | C9 | C2 | 120.9° | 120.2° |
| O | C1 | C9 | C4 | 127.5° | 138.1° |
| O | C1 | C2 | C3 | 159.9° | 168.3° |
| O | C1 | C2 | H9 | 79.9° | 72.0° |
| O | C1 | C2 | H10 | 39.6° | 48.6° |
| C1 | O | C | H11 | 180.0° | 64.4° |
| C1 | O | C | H12 | 60.0° | 55.5° |
| C1 | O | C | H13 | 60.0° | 175.6° |
| C | O | C1 | C9 | 29.2° | 175.6° |
| C | O | C1 | C2 | 96.2° | 55.3° |
| O | C | H11 | H12 | 120.0° | 120.0° |
| O | C | H11 | H13 | 120.0° | 120.0° |
| O | C | H12 | H13 | 120.0° | 120.0° |
| C1 | C9 | C4 | C5 | 177.8° | 179.7° |
| C1 | C9 | C4 | O1 | 3.8° | 0.6° |
| C9 | C1 | C2 | C3 | 32.3° | 48.1° |
| C1 | C9 | C8 | H3 | 1.0° | 0.4° |
| C9 | C1 | C2 | H9 | 152.5° | 167.9° |
| C9 | C1 | C2 | H10 | 88.0° | 71.6° |
| C2 | C1 | C9 | C4 | 6.6° | 17.8° |
| C1 | C2 | C3 | H9 | 120.2° | 119.7° |
| C1 | C2 | C3 | H10 | 120.3° | 119.7° |
| C1 | C2 | C3 | O1 | 57.1° | 64.7° |
| C1 | C2 | C3 | H7 | 63.2° | 175.6° |
| C1 | C2 | C3 | H8 | 177.4° | 55.0° |
| C1 | C2 | H9 | H10 | 119.2° | 120.6° |
| C9 | C4 | C5 | C6 | 2.4° | 0.1° |
| C9 | C4 | C5 | O1 | 178.5° | 179.7° |
| C9 | C4 | O1 | C3 | 28.6° | 17.4° |
| C9 | C4 | C5 | H1 | 177.6° | 180.0° |
| C4 | C9 | C8 | H3 | 178.0° | 180.0° |
| C6 | C5 | C4 | H1 | 180.0° | 179.9° |
| C6 | C5 | C4 | O1 | 176.1° | 179.7° |
| C5 | C4 | O1 | C3 | 152.9° | 162.9° |
| C4 | C5 | C6 | H2 | 179.5° | 179.9° |
| C4 | O1 | C3 | C2 | 55.3° | 49.2° |
| O1 | C4 | C5 | H1 | 3.9° | 0.4° |
| C4 | O1 | C3 | H7 | 65.0° | 169.0° |
| C4 | O1 | C3 | H8 | 175.6° | 70.5° |
| C2 | C3 | O1 | H7 | 120.3° | 119.8° |
| C2 | C3 | O1 | H8 | 120.3° | 119.8° |
| C2 | C3 | H7 | H8 | 119.2° | 120.6° |
| C3 | C2 | H9 | H10 | 119.2° | 120.5° |
| O1 | C3 | H7 | H8 | 119.2° | 120.5° |
| O1 | C3 | C2 | H9 | 177.4° | 175.6° |
| O1 | C3 | C2 | H10 | 63.2° | 55.1° |
| H1 | C5 | C6 | H2 | 0.5° | 0.1° |
| H5 | C15 | C16 | H16 | 0.1° | 0.0° |
| H6 | C17 | C18 | H15 | 0.1° | 0.0° |
| H6 | C17 | C16 | H16 | 0.1° | 0.1° |
| H7 | C3 | C2 | H9 | 57.1° | 55.8° |
| H7 | C3 | C2 | H10 | 176.5° | 64.7° |
| H8 | C3 | C2 | H9 | 62.3° | 64.7° |
| H8 | C3 | C2 | H10 | 57.1° | 174.8° |
| H11 | C | H12 | H13 | 120.0° | 120.0° |
