PJX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C7 | doub | 1.31Å | 1.33Å | Aromatic |
| N2 | C6 | sing | 1.32Å | 1.34Å | Aromatic |
| C7 | C8 | sing | 1.40Å | 1.42Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.40Å | 1.42Å | Aromatic |
| C8 | C13 | sing | 1.42Å | 1.42Å | Aromatic |
| C9 | C10 | sing | 1.36Å | 1.36Å | Aromatic |
| C5 | C13 | sing | 1.41Å | 1.43Å | Aromatic |
| C5 | N1 | sing | 1.40Å | 1.40Å | |
| C13 | C12 | doub | 1.40Å | 1.42Å | Aromatic |
| N1 | C4 | sing | 1.35Å | 1.35Å | |
| C10 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| O | C4 | doub | 1.21Å | 1.23Å | |
| CL | C16 | sing | 1.74Å | 1.74Å | |
| C4 | C3 | sing | 1.51Å | 1.53Å | |
| C12 | C11 | sing | 1.36Å | 1.37Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.37Å | Aromatic |
| C3 | C14 | sing | 1.51Å | 1.51Å | |
| C3 | C2 | sing | 1.53Å | 1.55Å | |
| C14 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C19 | C18 | sing | 1.40Å | 1.39Å | Aromatic |
| C19 | N | sing | 1.39Å | 1.40Å | |
| C1 | N | sing | 1.46Å | 1.46Å | |
| N | C | sing | 1.47Å | 1.46Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C17 | H6 | sing | 1.08Å | 1.08Å | |
| C18 | H7 | sing | 1.08Å | 1.08Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| C2 | H12 | sing | 1.09Å | 1.10Å | |
| C2 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H16 | sing | 1.08Å | 1.08Å | |
| C11 | 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) |
| C7 | N2 | C6 | 117.6° | 122.9° |
| N2 | C7 | C8 | 124.3° | 120.2° |
| N2 | C7 | H3 | 117.9° | 119.9° |
| N2 | C6 | C5 | 124.6° | 121.6° |
| N2 | C6 | H2 | 117.7° | 119.3° |
| C7 | C8 | C9 | 123.4° | 122.1° |
| C7 | C8 | C13 | 117.6° | 118.7° |
| C8 | C7 | H3 | 117.9° | 119.9° |
| C6 | C5 | C13 | 117.9° | 118.4° |
| C6 | C5 | N1 | 123.9° | 120.7° |
| C5 | C6 | H2 | 117.7° | 119.2° |
| C9 | C8 | C13 | 119.1° | 119.3° |
| C8 | C9 | C10 | 120.6° | 119.6° |
| C8 | C9 | H18 | 119.7° | 120.2° |
| C8 | C13 | C5 | 118.0° | 118.2° |
| C8 | C13 | C12 | 118.2° | 119.6° |
| C9 | C10 | C11 | 120.7° | 121.0° |
| C9 | C10 | H4 | 119.7° | 119.5° |
| C10 | C9 | H18 | 119.7° | 120.2° |
| C13 | C5 | N1 | 118.1° | 120.8° |
| C5 | C13 | C12 | 123.8° | 122.2° |
| C5 | N1 | C4 | 127.2° | 120.0° |
| C5 | N1 | H1 | 116.4° | 120.0° |
| C13 | C12 | C11 | 120.9° | 119.5° |
| C13 | C12 | H16 | 119.6° | 120.3° |
| N1 | C4 | O | 123.4° | 120.0° |
| N1 | C4 | C3 | 114.5° | 120.0° |
| C4 | N1 | H1 | 116.4° | 120.0° |
| C10 | C11 | C12 | 120.7° | 121.0° |
| C11 | C10 | H4 | 119.7° | 119.5° |
| C10 | C11 | H17 | 119.7° | 119.5° |
| O | C4 | C3 | 122.2° | 120.0° |
| CL | C16 | C15 | 118.8° | 120.1° |
| CL | C16 | C17 | 119.5° | 120.1° |
| C4 | C3 | C14 | 103.4° | 109.5° |
| C4 | C3 | C2 | 113.2° | 109.5° |
| C4 | C3 | H11 | 109.6° | 109.4° |
| C11 | C12 | H16 | 119.5° | 120.3° |
| C12 | C11 | H17 | 119.6° | 119.5° |
| C16 | C15 | C14 | 119.8° | 120.4° |
| C15 | C16 | C17 | 121.7° | 119.9° |
| C16 | C15 | H5 | 120.1° | 119.7° |
| C15 | C14 | C3 | 119.2° | 118.1° |
| C15 | C14 | C19 | 119.2° | 119.9° |
| C14 | C15 | H5 | 120.1° | 119.8° |
| C16 | C17 | C18 | 119.3° | 119.9° |
| C16 | C17 | H6 | 120.4° | 120.0° |
| C14 | C3 | C2 | 111.2° | 109.7° |
| C3 | C14 | C19 | 121.6° | 122.0° |
| C14 | C3 | H11 | 109.8° | 109.4° |
| C3 | C2 | C1 | 111.1° | 108.0° |
| C2 | C3 | H11 | 109.5° | 109.4° |
| C3 | C2 | H12 | 109.1° | 109.7° |
| C3 | C2 | H13 | 109.1° | 109.8° |
| C14 | C19 | C18 | 119.9° | 119.4° |
| C14 | C19 | N | 118.4° | 122.9° |
| C17 | C18 | C19 | 120.1° | 120.5° |
| C18 | C17 | H6 | 120.3° | 120.0° |
| C17 | C18 | H7 | 119.9° | 119.8° |
| C2 | C1 | N | 111.2° | 108.6° |
| C1 | C2 | H12 | 109.1° | 109.8° |
| C1 | C2 | H13 | 109.1° | 109.8° |
| C2 | C1 | H14 | 109.0° | 109.6° |
| C2 | C1 | H15 | 109.0° | 109.6° |
| C18 | C19 | N | 121.7° | 117.7° |
| C19 | C18 | H7 | 119.9° | 119.7° |
| C19 | N | C1 | 124.8° | 113.1° |
| C19 | N | C | 120.2° | 111.0° |
| C1 | N | C | 115.0° | 111.0° |
| N | C1 | H14 | 109.0° | 109.6° |
| N | C1 | H15 | 109.0° | 109.6° |
| N | C | H8 | 109.5° | 109.4° |
| N | C | H9 | 109.4° | 109.5° |
| N | C | H10 | 109.4° | 109.4° |
| H8 | C | H9 | 109.5° | 109.5° |
| H8 | C | H10 | 109.5° | 109.4° |
| H9 | C | H10 | 109.5° | 109.5° |
| H12 | C2 | H13 | 109.5° | 109.7° |
| H14 | C1 | H15 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C7 | C8 | H3 | 180.0° | 179.5° |
| C7 | N2 | C6 | C5 | 0.2° | 0.0° |
| N2 | C7 | C8 | C9 | 178.9° | 179.5° |
| N2 | C7 | C8 | C13 | 0.6° | 0.4° |
| C7 | N2 | C6 | H2 | 179.8° | 180.0° |
| C6 | N2 | C7 | C8 | 0.3° | 0.2° |
| N2 | C6 | C5 | H2 | 180.0° | 180.0° |
| N2 | C6 | C5 | C13 | 0.5° | 0.0° |
| N2 | C6 | C5 | N1 | 175.3° | 179.7° |
| C6 | N2 | C7 | H3 | 179.7° | 179.7° |
| C7 | C8 | C9 | C13 | 179.4° | 179.9° |
| C7 | C8 | C9 | C10 | 178.9° | 179.0° |
| C7 | C8 | C13 | C5 | 0.2° | 0.4° |
| C7 | C8 | C13 | C12 | 179.8° | 179.5° |
| C7 | C8 | C9 | H18 | 1.1° | 0.1° |
| C6 | C5 | C13 | C8 | 0.3° | 0.2° |
| C6 | C5 | C13 | N1 | 176.1° | 179.7° |
| C6 | C5 | C13 | C12 | 179.2° | 179.7° |
| C6 | C5 | N1 | C4 | 83.9° | 20.5° |
| C6 | C5 | N1 | H1 | 96.1° | 159.3° |
| C8 | C9 | C10 | H18 | 180.0° | 179.0° |
| C9 | C8 | C13 | C5 | 179.2° | 179.5° |
| C9 | C8 | C13 | C12 | 0.3° | 0.6° |
| C8 | C9 | C10 | C11 | 0.8° | 1.0° |
| C9 | C8 | C7 | H3 | 1.1° | 0.1° |
| C8 | C9 | C10 | H4 | 179.1° | 179.4° |
| C13 | C8 | C9 | C10 | 0.5° | 1.1° |
| C8 | C13 | C5 | C12 | 179.5° | 180.0° |
| C8 | C13 | C5 | N1 | 175.8° | 179.9° |
| C8 | C13 | C12 | C11 | 0.8° | 0.1° |
| C13 | C8 | C7 | H3 | 179.4° | 180.0° |
| C8 | C13 | C12 | H16 | 179.2° | 179.9° |
| C13 | C8 | C9 | H18 | 179.5° | 180.0° |
| C9 | C10 | C11 | H4 | 180.0° | 179.5° |
| C9 | C10 | C11 | C12 | 0.4° | 0.5° |
| C9 | C10 | C11 | H17 | 179.6° | 179.5° |
| C13 | C5 | N1 | C4 | 91.9° | 159.8° |
| C5 | C13 | C12 | C11 | 178.7° | 180.0° |
| C13 | C5 | N1 | H1 | 88.1° | 20.4° |
| C13 | C5 | C6 | H2 | 179.5° | 180.0° |
| C5 | C13 | C12 | H16 | 1.2° | 0.0° |
| N1 | C5 | C13 | C12 | 4.7° | 0.0° |
| C5 | N1 | C4 | H1 | 180.0° | 179.8° |
| C5 | N1 | C4 | O | 7.7° | 1.5° |
| C5 | N1 | C4 | C3 | 171.8° | 178.5° |
| N1 | C5 | C6 | H2 | 4.7° | 0.3° |
| C13 | C12 | C11 | C10 | 0.4° | 0.0° |
| C13 | C12 | C11 | H16 | 180.0° | 180.0° |
| C13 | C12 | C11 | H17 | 179.6° | 179.9° |
| N1 | C4 | O | C3 | 179.4° | 180.0° |
| N1 | C4 | C3 | C14 | 165.3° | 79.7° |
| N1 | C4 | C3 | C2 | 74.3° | 160.1° |
| N1 | C4 | C3 | H11 | 48.3° | 40.2° |
| C10 | C11 | C12 | H17 | 180.0° | 180.0° |
| C10 | C11 | C12 | H16 | 179.6° | 180.0° |
| C11 | C10 | C9 | H18 | 179.1° | 180.0° |
| O | C4 | C3 | C14 | 15.2° | 100.3° |
| O | C4 | C3 | C2 | 105.2° | 20.0° |
| O | C4 | N1 | H1 | 172.3° | 178.3° |
| O | C4 | C3 | H11 | 132.2° | 139.9° |
| CL | C16 | C15 | C17 | 179.6° | 179.9° |
| CL | C16 | C15 | C14 | 179.8° | 179.9° |
| CL | C16 | C17 | C18 | 178.3° | 179.9° |
| CL | C16 | C15 | H5 | 0.2° | 0.4° |
| CL | C16 | C17 | H6 | 1.7° | 0.0° |
| C4 | C3 | C14 | C15 | 84.2° | 44.4° |
| C4 | C3 | C14 | C2 | 121.8° | 120.1° |
| C4 | C3 | C14 | H11 | 116.9° | 119.9° |
| C4 | C3 | C2 | H11 | 122.6° | 119.9° |
| C4 | C3 | C14 | C19 | 94.2° | 135.9° |
| C4 | C3 | C2 | C1 | 65.9° | 167.4° |
| C3 | C4 | N1 | H1 | 8.2° | 1.7° |
| C4 | C3 | C2 | H12 | 54.4° | 47.8° |
| C4 | C3 | C2 | H13 | 173.9° | 72.9° |
| C12 | C11 | C10 | H4 | 179.6° | 179.9° |
| C16 | C15 | C14 | H5 | 180.0° | 179.7° |
| C16 | C15 | C14 | C3 | 177.1° | 179.4° |
| C16 | C15 | C14 | C19 | 1.3° | 0.3° |
| C15 | C16 | C17 | C18 | 1.3° | 0.2° |
| C15 | C16 | C17 | H6 | 178.7° | 179.9° |
| C14 | C15 | C16 | C17 | 0.2° | 0.0° |
| C15 | C14 | C3 | C19 | 178.4° | 179.7° |
| C15 | C14 | C3 | C2 | 154.0° | 164.5° |
| C15 | C14 | C19 | C18 | 0.9° | 0.3° |
| C15 | C14 | C19 | N | 178.4° | 179.3° |
| C15 | C14 | C3 | H11 | 32.7° | 75.5° |
| C16 | C17 | C18 | H6 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 1.7° | 0.1° |
| C17 | C16 | C15 | H5 | 179.8° | 179.7° |
| C16 | C17 | C18 | H7 | 178.3° | 179.9° |
| C14 | C3 | C2 | H11 | 121.5° | 120.0° |
| C14 | C3 | C2 | C1 | 50.0° | 47.3° |
| C3 | C14 | C19 | C18 | 177.5° | 179.3° |
| C3 | C14 | C19 | N | 3.3° | 1.0° |
| C3 | C14 | C15 | H5 | 2.9° | 0.9° |
| C14 | C3 | C2 | H12 | 170.2° | 72.3° |
| C14 | C3 | C2 | H13 | 70.3° | 167.0° |
| C2 | C3 | C14 | C19 | 27.6° | 15.8° |
| C3 | C2 | C1 | H12 | 120.2° | 119.6° |
| C3 | C2 | C1 | H13 | 120.2° | 119.7° |
| C3 | C2 | C1 | N | 49.3° | 68.2° |
| C3 | C2 | H12 | H13 | 119.2° | 120.7° |
| C3 | C2 | C1 | H14 | 71.0° | 51.5° |
| C3 | C2 | C1 | H15 | 169.5° | 172.1° |
| C14 | C19 | C18 | C17 | 0.6° | 0.1° |
| C14 | C19 | C18 | N | 179.2° | 179.7° |
| C14 | C19 | N | C1 | 2.6° | 20.4° |
| C14 | C19 | N | C | 178.0° | 145.9° |
| C19 | C14 | C15 | H5 | 178.7° | 179.4° |
| C14 | C19 | C18 | H7 | 179.4° | 179.8° |
| C19 | C14 | C3 | H11 | 148.9° | 104.2° |
| C17 | C18 | C19 | H7 | 180.0° | 179.9° |
| C17 | C18 | C19 | N | 179.8° | 179.6° |
| C2 | C1 | N | C19 | 26.5° | 53.5° |
| C2 | C1 | N | H14 | 120.3° | 119.8° |
| C2 | C1 | N | H15 | 120.2° | 119.7° |
| C2 | C1 | N | C | 154.1° | 178.9° |
| C1 | C2 | C3 | H11 | 171.5° | 72.6° |
| C1 | C2 | H12 | H13 | 119.3° | 120.8° |
| C2 | C1 | H14 | H15 | 119.2° | 120.4° |
| C18 | C19 | N | C1 | 178.1° | 159.9° |
| C18 | C19 | N | C | 1.2° | 34.4° |
| C19 | C18 | C17 | H6 | 178.3° | 179.9° |
| C19 | N | C1 | C | 179.4° | 125.5° |
| N | C19 | C18 | H7 | 0.2° | 0.5° |
| C19 | N | C | H8 | 180.0° | 63.9° |
| C19 | N | C | H9 | 60.0° | 176.0° |
| C19 | N | C | H10 | 60.0° | 56.0° |
| C19 | N | C1 | H14 | 93.7° | 66.3° |
| C19 | N | C1 | H15 | 146.8° | 173.2° |
| C1 | N | C | H8 | 0.6° | 169.4° |
| C1 | N | C | H9 | 120.6° | 49.3° |
| C1 | N | C | H10 | 119.5° | 70.7° |
| N | C1 | C2 | H12 | 169.5° | 51.4° |
| N | C1 | C2 | H13 | 71.0° | 172.1° |
| N | C1 | H14 | H15 | 119.2° | 120.4° |
| N | C | H8 | H9 | 120.0° | 120.0° |
| N | C | H8 | H10 | 120.0° | 119.9° |
| N | C | H9 | H10 | 120.0° | 120.0° |
| C | N | C1 | H14 | 85.7° | 59.2° |
| C | N | C1 | H15 | 33.8° | 61.3° |
| H4 | C10 | C11 | H17 | 0.4° | 0.1° |
| H4 | C10 | C9 | H18 | 0.9° | 0.5° |
| H6 | C17 | C18 | H7 | 1.7° | 0.0° |
| H8 | C | H9 | H10 | 120.0° | 120.0° |
| H11 | C3 | C2 | H12 | 68.2° | 167.7° |
| H11 | C3 | C2 | H13 | 51.3° | 47.0° |
| H12 | C2 | C1 | H14 | 49.2° | 171.2° |
| H12 | C2 | C1 | H15 | 70.3° | 68.3° |
| H13 | C2 | C1 | H14 | 168.8° | 68.1° |
| H13 | C2 | C1 | H15 | 49.3° | 52.4° |
| H16 | C12 | C11 | H17 | 0.4° | 0.0° |
