QJI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C9 | doub | 1.33Å | 1.34Å | Aromatic |
| N1 | C8 | sing | 1.32Å | 1.36Å | Aromatic |
| C10 | C9 | sing | 1.41Å | 1.42Å | Aromatic |
| C10 | C11 | doub | 1.36Å | 1.35Å | Aromatic |
| C9 | N3 | sing | 1.37Å | 1.39Å | Aromatic |
| C8 | C7 | doub | 1.39Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.40Å | 1.43Å | Aromatic |
| N3 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| N3 | C18 | sing | 1.36Å | 1.40Å | Aromatic |
| C7 | C | sing | 1.42Å | 1.48Å | |
| C12 | C18 | doub | 1.35Å | 1.35Å | Aromatic |
| C12 | C13 | sing | 1.51Å | 1.51Å | |
| CL | C6 | sing | 1.74Å | 1.74Å | |
| N | C | sing | 1.35Å | 1.33Å | |
| N | C1 | sing | 1.40Å | 1.40Å | |
| C | O | doub | 1.22Å | 1.23Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| C13 | C17 | sing | 1.53Å | 1.53Å | |
| C1 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.41Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.53Å | 1.51Å | |
| C17 | C16 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | N2 | sing | 1.47Å | 1.46Å | |
| C16 | N2 | sing | 1.47Å | 1.45Å | |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | H1 | sing | 1.08Å | 1.08Å | |
| N2 | H2 | sing | 1.01Å | 1.00Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| C2 | H7 | sing | 1.08Å | 1.08Å | |
| N | H8 | sing | 0.97Å | 1.00Å | |
| C18 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C10 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C14 | H19 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | N1 | C8 | 105.3° | 109.8° |
| N1 | C9 | C10 | 130.9° | 131.8° |
| N1 | C9 | N3 | 111.1° | 108.6° |
| N1 | C8 | C7 | 112.1° | 108.2° |
| N1 | C8 | H1 | 123.9° | 125.9° |
| C9 | C10 | C11 | 119.7° | 119.4° |
| C10 | C9 | N3 | 118.0° | 119.6° |
| C9 | C10 | H11 | 120.1° | 120.3° |
| C10 | C11 | C12 | 121.7° | 119.6° |
| C10 | C11 | H10 | 119.1° | 120.2° |
| C11 | C10 | H11 | 120.1° | 120.3° |
| C9 | N3 | C7 | 106.8° | 107.0° |
| C9 | N3 | C18 | 122.0° | 120.7° |
| C8 | C7 | N3 | 104.6° | 106.4° |
| C8 | C7 | C | 133.7° | 126.8° |
| C7 | C8 | H1 | 123.9° | 125.9° |
| C11 | C12 | C18 | 118.8° | 120.1° |
| C11 | C12 | C13 | 116.6° | 119.9° |
| C12 | C11 | H10 | 119.1° | 120.2° |
| C7 | N3 | C18 | 131.3° | 132.4° |
| N3 | C7 | C | 121.5° | 126.8° |
| N3 | C18 | C12 | 119.7° | 120.6° |
| N3 | C18 | H9 | 120.1° | 119.7° |
| C7 | C | N | 116.0° | 120.0° |
| C7 | C | O | 121.8° | 120.0° |
| C18 | C12 | C13 | 124.5° | 119.9° |
| C12 | C18 | H9 | 120.1° | 119.7° |
| C12 | C13 | C14 | 109.1° | 109.5° |
| C12 | C13 | C17 | 113.8° | 109.5° |
| C12 | C13 | H12 | 108.2° | 109.5° |
| CL | C6 | C1 | 119.4° | 120.0° |
| CL | C6 | C5 | 119.0° | 120.1° |
| C | N | C1 | 121.1° | 120.0° |
| N | C | O | 122.0° | 120.0° |
| C | N | H8 | 119.5° | 120.0° |
| N | C1 | C6 | 118.3° | 120.1° |
| N | C1 | C2 | 123.0° | 120.1° |
| C1 | N | H8 | 119.5° | 119.9° |
| C14 | C13 | C17 | 109.5° | 109.2° |
| C13 | C14 | C15 | 112.0° | 109.3° |
| C14 | C13 | H12 | 108.1° | 109.5° |
| C13 | C14 | H19 | 108.8° | 109.5° |
| C13 | C14 | H20 | 108.8° | 109.5° |
| C13 | C17 | C16 | 110.9° | 109.3° |
| C17 | C13 | H12 | 107.9° | 109.6° |
| C13 | C17 | H13 | 109.1° | 109.5° |
| C13 | C17 | H14 | 109.1° | 109.5° |
| C6 | C1 | C2 | 118.7° | 119.8° |
| C1 | C6 | C5 | 121.6° | 119.9° |
| C1 | C2 | C3 | 119.4° | 119.9° |
| C1 | C2 | H7 | 120.3° | 120.0° |
| C6 | C5 | C4 | 119.1° | 120.1° |
| C6 | C5 | H4 | 120.5° | 120.0° |
| C14 | C15 | N2 | 109.8° | 109.5° |
| C14 | C15 | H17 | 109.4° | 109.5° |
| C14 | C15 | H18 | 109.4° | 109.5° |
| C15 | C14 | H19 | 108.8° | 109.4° |
| C15 | C14 | H20 | 108.9° | 109.5° |
| C17 | C16 | N2 | 111.8° | 109.5° |
| C16 | C17 | H13 | 109.1° | 109.5° |
| C16 | C17 | H14 | 109.1° | 109.5° |
| C17 | C16 | H15 | 108.9° | 109.4° |
| C17 | C16 | H16 | 108.9° | 109.5° |
| C2 | C3 | C4 | 120.7° | 120.1° |
| C2 | C3 | H6 | 119.7° | 120.0° |
| C3 | C2 | H7 | 120.3° | 120.0° |
| C5 | C4 | C3 | 120.5° | 120.1° |
| C4 | C5 | H4 | 120.5° | 119.9° |
| C5 | C4 | H5 | 119.7° | 120.0° |
| C15 | N2 | C16 | 110.0° | 111.2° |
| C15 | N2 | H2 | 109.3° | 111.0° |
| N2 | C15 | H17 | 109.4° | 109.4° |
| N2 | C15 | H18 | 109.4° | 109.4° |
| C16 | N2 | H2 | 109.3° | 111.0° |
| N2 | C16 | H15 | 108.9° | 109.5° |
| N2 | C16 | H16 | 108.9° | 109.5° |
| C3 | C4 | H5 | 119.8° | 119.9° |
| C4 | C3 | H6 | 119.7° | 119.9° |
| H13 | C17 | H14 | 109.5° | 109.6° |
| H15 | C16 | H16 | 109.5° | 109.5° |
| H17 | C15 | H18 | 109.5° | 109.4° |
| H19 | C14 | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C9 | C10 | N3 | 179.7° | 179.9° |
| N1 | C9 | C10 | C11 | 179.5° | 180.0° |
| C9 | N1 | C8 | C7 | 1.8° | 0.0° |
| N1 | C9 | N3 | C7 | 0.1° | 0.0° |
| N1 | C9 | N3 | C18 | 179.1° | 180.0° |
| C9 | N1 | C8 | H1 | 178.2° | 180.0° |
| N1 | C9 | C10 | H11 | 0.5° | 0.0° |
| C8 | N1 | C9 | C10 | 178.6° | 180.0° |
| C8 | N1 | C9 | N3 | 1.1° | 0.0° |
| N1 | C8 | C7 | H1 | 180.0° | 180.0° |
| N1 | C8 | C7 | N3 | 1.8° | 0.0° |
| N1 | C8 | C7 | C | 174.5° | 180.0° |
| C9 | C10 | C11 | H11 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.4° | 0.0° |
| C10 | C9 | N3 | C7 | 179.7° | 180.0° |
| C10 | C9 | N3 | C18 | 0.6° | 0.0° |
| C9 | C10 | C11 | H10 | 179.6° | 180.0° |
| C11 | C10 | C9 | N3 | 0.2° | 0.0° |
| C10 | C11 | C12 | H10 | 180.0° | 180.0° |
| C10 | C11 | C12 | C18 | 1.0° | 0.0° |
| C10 | C11 | C12 | C13 | 179.3° | 180.0° |
| C9 | N3 | C7 | C8 | 1.0° | 0.1° |
| C9 | N3 | C7 | C18 | 178.9° | 179.9° |
| C9 | N3 | C7 | C | 175.9° | 180.0° |
| C9 | N3 | C18 | C12 | 1.3° | 0.0° |
| C9 | N3 | C18 | H9 | 178.7° | 180.0° |
| N3 | C9 | C10 | H11 | 179.8° | 180.0° |
| C8 | C7 | N3 | C | 176.9° | 180.0° |
| C8 | C7 | N3 | C18 | 177.9° | 180.0° |
| C8 | C7 | C | N | 6.6° | 173.3° |
| C8 | C7 | C | O | 168.4° | 6.8° |
| C11 | C12 | C18 | N3 | 1.4° | 0.0° |
| C11 | C12 | C18 | C13 | 178.1° | 180.0° |
| C11 | C12 | C13 | C14 | 83.8° | 60.0° |
| C11 | C12 | C13 | C17 | 153.6° | 59.7° |
| C11 | C12 | C18 | H9 | 178.6° | 180.0° |
| C12 | C11 | C10 | H11 | 179.6° | 180.0° |
| C11 | C12 | C13 | H12 | 33.6° | 179.9° |
| C7 | N3 | C18 | C12 | 179.9° | 180.0° |
| N3 | C7 | C | N | 169.2° | 6.8° |
| N3 | C7 | C | O | 15.8° | 173.1° |
| N3 | C7 | C8 | H1 | 178.2° | 180.0° |
| C7 | N3 | C18 | H9 | 0.1° | 0.0° |
| C18 | N3 | C7 | C | 5.2° | 0.0° |
| N3 | C18 | C12 | H9 | 180.0° | 180.0° |
| N3 | C18 | C12 | C13 | 179.5° | 180.0° |
| C7 | C | N | O | 174.9° | 179.9° |
| C7 | C | N | C1 | 169.6° | 174.4° |
| C | C7 | C8 | H1 | 5.5° | 0.0° |
| C7 | C | N | H8 | 10.4° | 5.5° |
| C18 | C12 | C13 | C14 | 94.4° | 120.0° |
| C18 | C12 | C13 | C17 | 28.3° | 120.3° |
| C18 | C12 | C11 | H10 | 179.0° | 180.0° |
| C18 | C12 | C13 | H12 | 148.2° | 0.1° |
| C12 | C13 | C14 | C17 | 125.1° | 119.9° |
| C12 | C13 | C14 | H12 | 117.5° | 120.1° |
| C12 | C13 | C17 | H12 | 120.1° | 120.1° |
| C12 | C13 | C14 | C15 | 178.0° | 177.6° |
| C12 | C13 | C17 | C16 | 172.4° | 177.6° |
| C13 | C12 | C18 | H9 | 0.5° | 0.0° |
| C13 | C12 | C11 | H10 | 0.8° | 0.0° |
| C12 | C13 | C17 | H13 | 52.2° | 57.6° |
| C12 | C13 | C17 | H14 | 67.4° | 62.5° |
| C12 | C13 | C14 | H19 | 61.6° | 62.5° |
| C12 | C13 | C14 | H20 | 57.6° | 57.6° |
| CL | C6 | C1 | N | 1.7° | 0.4° |
| CL | C6 | C1 | C5 | 179.6° | 179.9° |
| CL | C6 | C1 | C2 | 179.9° | 180.0° |
| CL | C6 | C5 | C4 | 179.2° | 180.0° |
| CL | C6 | C5 | H4 | 0.8° | 0.0° |
| C | N | C1 | H8 | 180.0° | 179.9° |
| C | N | C1 | C6 | 109.5° | 159.7° |
| C | N | C1 | C2 | 68.6° | 20.0° |
| C1 | N | C | O | 5.4° | 5.7° |
| N | C1 | C6 | C2 | 178.2° | 179.6° |
| N | C1 | C6 | C5 | 178.7° | 179.7° |
| N | C1 | C2 | C3 | 178.3° | 179.6° |
| N | C1 | C2 | H7 | 1.8° | 0.3° |
| O | C | N | H8 | 174.6° | 174.4° |
| C14 | C13 | C17 | H12 | 117.5° | 120.0° |
| C13 | C14 | C15 | H19 | 120.4° | 119.9° |
| C13 | C14 | C15 | H20 | 120.4° | 120.0° |
| C14 | C13 | C17 | C16 | 50.0° | 57.7° |
| C13 | C14 | C15 | N2 | 59.2° | 59.2° |
| C14 | C13 | C17 | H13 | 70.2° | 62.3° |
| C14 | C13 | C17 | H14 | 170.2° | 177.6° |
| C13 | C14 | C15 | H17 | 60.8° | 179.2° |
| C13 | C14 | C15 | H18 | 179.2° | 60.8° |
| C13 | C14 | H19 | H20 | 118.8° | 120.2° |
| C17 | C13 | C14 | C15 | 52.8° | 57.7° |
| C13 | C17 | C16 | H13 | 120.2° | 120.0° |
| C13 | C17 | C16 | H14 | 120.2° | 119.9° |
| C13 | C17 | C16 | N2 | 55.1° | 59.2° |
| C13 | C17 | H13 | H14 | 119.4° | 120.1° |
| C13 | C17 | C16 | H15 | 175.4° | 60.8° |
| C13 | C17 | C16 | H16 | 65.3° | 179.2° |
| C17 | C13 | C14 | H19 | 173.2° | 177.6° |
| C17 | C13 | C14 | H20 | 67.6° | 62.3° |
| C6 | C1 | C2 | C3 | 0.1° | 0.0° |
| C1 | C6 | C5 | C4 | 1.2° | 0.1° |
| C1 | C6 | C5 | H4 | 178.8° | 179.9° |
| C6 | C1 | C2 | H7 | 179.9° | 179.9° |
| C6 | C1 | N | H8 | 70.5° | 20.4° |
| C2 | C1 | C6 | C5 | 0.5° | 0.1° |
| C1 | C2 | C3 | H7 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.5° | 0.0° |
| C1 | C2 | C3 | H6 | 179.5° | 179.9° |
| C2 | C1 | N | H8 | 111.4° | 160.0° |
| C6 | C5 | C4 | H4 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 1.6° | 0.0° |
| C6 | C5 | C4 | H5 | 178.4° | 180.0° |
| C14 | C15 | N2 | H17 | 120.0° | 120.0° |
| C14 | C15 | N2 | H18 | 120.0° | 120.0° |
| C14 | C15 | N2 | C16 | 62.2° | 61.8° |
| C14 | C15 | N2 | H2 | 177.7° | 174.2° |
| C15 | C14 | C13 | H12 | 64.5° | 62.3° |
| C14 | C15 | H17 | H18 | 119.8° | 120.0° |
| C15 | C14 | H19 | H20 | 118.9° | 120.1° |
| C17 | C16 | N2 | C15 | 61.0° | 61.8° |
| C17 | C16 | N2 | H15 | 120.3° | 120.0° |
| C17 | C16 | N2 | H16 | 120.3° | 120.0° |
| C17 | C16 | N2 | H2 | 179.0° | 174.2° |
| C16 | C17 | C13 | H12 | 67.5° | 62.3° |
| C16 | C17 | H13 | H14 | 119.3° | 120.1° |
| C17 | C16 | H15 | H16 | 118.9° | 120.0° |
| C2 | C3 | C4 | C5 | 1.3° | 0.1° |
| C2 | C3 | C4 | H6 | 180.0° | 179.9° |
| C2 | C3 | C4 | H5 | 178.7° | 180.0° |
| C5 | C4 | C3 | H5 | 180.0° | 180.0° |
| C5 | C4 | C3 | H6 | 178.7° | 179.9° |
| C15 | N2 | C16 | H2 | 120.1° | 124.1° |
| C15 | N2 | C16 | H15 | 178.7° | 58.2° |
| C15 | N2 | C16 | H16 | 59.4° | 178.2° |
| N2 | C15 | H17 | H18 | 119.8° | 119.9° |
| N2 | C15 | C14 | H19 | 179.6° | 179.1° |
| N2 | C15 | C14 | H20 | 61.2° | 60.8° |
| N2 | C16 | C17 | H13 | 65.1° | 60.8° |
| N2 | C16 | C17 | H14 | 175.4° | 179.1° |
| N2 | C16 | H15 | H16 | 119.0° | 120.0° |
| C16 | N2 | C15 | H17 | 57.9° | 178.2° |
| C16 | N2 | C15 | H18 | 177.8° | 58.3° |
| C3 | C4 | C5 | H4 | 178.4° | 180.0° |
| C4 | C3 | C2 | H7 | 179.5° | 180.0° |
| H2 | N2 | C16 | H15 | 58.6° | 65.8° |
| H2 | N2 | C16 | H16 | 60.7° | 54.2° |
| H2 | N2 | C15 | H17 | 62.2° | 54.2° |
| H2 | N2 | C15 | H18 | 57.7° | 65.8° |
| H4 | C5 | C4 | H5 | 1.7° | 0.1° |
| H5 | C4 | C3 | H6 | 1.3° | 0.1° |
| H6 | C3 | C2 | H7 | 0.5° | 0.1° |
| H10 | C11 | C10 | H11 | 0.4° | 0.0° |
| H12 | C13 | C17 | H13 | 172.3° | 177.8° |
| H12 | C13 | C17 | H14 | 52.7° | 57.6° |
| H12 | C13 | C14 | H19 | 55.9° | 57.5° |
| H12 | C13 | C14 | H20 | 175.1° | 177.7° |
| H13 | C17 | C16 | H15 | 55.2° | 179.2° |
| H13 | C17 | C16 | H16 | 174.5° | 59.3° |
| H14 | C17 | C16 | H15 | 64.3° | 59.1° |
| H14 | C17 | C16 | H16 | 55.0° | 60.9° |
| H17 | C15 | C14 | H19 | 59.5° | 60.9° |
| H17 | C15 | C14 | H20 | 178.8° | 59.2° |
| H18 | C15 | C14 | H19 | 60.4° | 59.1° |
| H18 | C15 | C14 | H20 | 58.9° | 179.2° |
