QX3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | N2 | sing | 1.32Å | 1.34Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | C12 | sing | 1.53Å | 1.51Å | |
| C14 | C13 | sing | 1.53Å | 1.48Å | |
| N2 | C8 | doub | 1.32Å | 1.34Å | Aromatic |
| C11 | C12 | sing | 1.51Å | 1.52Å | |
| C11 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.53Å | 1.51Å | |
| C8 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C7 | N1 | sing | 1.40Å | 1.41Å | |
| N1 | C6 | sing | 1.35Å | 1.35Å | |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| C4 | C3 | sing | 1.53Å | 1.52Å | |
| C6 | C5 | sing | 1.51Å | 1.53Å | |
| C6 | O | doub | 1.21Å | 1.23Å | |
| C5 | C15 | sing | 1.51Å | 1.52Å | |
| C3 | N | sing | 1.47Å | 1.46Å | |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C2 | sing | 1.39Å | 1.41Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| N | C2 | sing | 1.40Å | 1.38Å | |
| C2 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | CL1 | sing | 1.74Å | 1.73Å | |
| C17 | C | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C | sing | 1.38Å | 1.38Å | Aromatic |
| C | CL | sing | 1.74Å | 1.73Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| C1 | H10 | sing | 1.08Å | 1.08Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å | |
| N | H13 | sing | 0.97Å | 1.00Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C9 | N2 | 123.7° | 121.0° |
| C9 | C10 | C11 | 119.2° | 119.2° |
| C9 | C10 | H6 | 120.4° | 120.5° |
| C10 | C9 | H17 | 118.1° | 119.5° |
| C9 | N2 | C8 | 117.3° | 121.8° |
| N2 | C9 | H17 | 118.1° | 119.5° |
| C10 | C11 | C12 | 119.5° | 120.8° |
| C10 | C11 | C7 | 117.9° | 118.4° |
| C11 | C10 | H6 | 120.4° | 120.3° |
| C12 | C14 | C13 | 60.5° | 60.0° |
| C14 | C12 | C11 | 121.2° | 117.5° |
| C14 | C12 | C13 | 59.0° | 60.0° |
| C14 | C12 | H14 | 115.2° | 117.5° |
| C12 | C14 | H15 | 119.9° | 117.5° |
| C12 | C14 | H16 | 119.9° | 117.5° |
| C14 | C13 | C12 | 60.5° | 60.0° |
| C14 | C13 | H7 | 119.9° | 117.5° |
| C14 | C13 | H8 | 119.9° | 117.5° |
| C13 | C14 | H15 | 119.9° | 117.5° |
| C13 | C14 | H16 | 119.9° | 117.5° |
| N2 | C8 | C7 | 123.5° | 120.7° |
| N2 | C8 | H5 | 118.2° | 119.7° |
| C12 | C11 | C7 | 122.5° | 120.9° |
| C11 | C12 | C13 | 119.8° | 117.5° |
| C11 | C12 | H14 | 114.9° | 115.5° |
| C11 | C7 | C8 | 118.3° | 119.0° |
| C11 | C7 | N1 | 120.4° | 120.5° |
| C12 | C13 | H7 | 119.9° | 117.5° |
| C12 | C13 | H8 | 119.9° | 117.5° |
| C13 | C12 | H14 | 115.2° | 117.5° |
| C8 | C7 | N1 | 121.1° | 120.5° |
| C7 | C8 | H5 | 118.3° | 119.6° |
| C7 | N1 | C6 | 125.4° | 120.0° |
| C7 | N1 | H1 | 117.3° | 120.0° |
| N1 | C6 | C5 | 114.3° | 120.0° |
| N1 | C6 | O | 123.5° | 120.0° |
| C6 | N1 | H1 | 117.3° | 120.0° |
| C5 | C4 | C3 | 110.4° | 108.8° |
| C4 | C5 | C6 | 111.1° | 109.2° |
| C4 | C5 | C15 | 109.0° | 110.5° |
| C5 | C4 | H2 | 109.2° | 109.6° |
| C5 | C4 | H3 | 109.2° | 109.6° |
| C4 | C5 | H4 | 109.3° | 109.3° |
| C4 | C3 | N | 111.0° | 107.8° |
| C3 | C4 | H2 | 109.3° | 109.6° |
| C3 | C4 | H3 | 109.3° | 109.6° |
| C4 | C3 | H11 | 109.1° | 109.8° |
| C4 | C3 | H12 | 109.1° | 109.8° |
| C5 | C6 | O | 122.2° | 120.0° |
| C6 | C5 | C15 | 108.5° | 109.3° |
| C6 | C5 | H4 | 109.4° | 109.2° |
| C5 | C15 | C16 | 121.4° | 118.9° |
| C5 | C15 | C2 | 119.7° | 121.5° |
| C15 | C5 | H4 | 109.6° | 109.3° |
| C3 | N | C2 | 123.4° | 118.9° |
| N | C3 | H11 | 109.1° | 109.8° |
| N | C3 | H12 | 109.1° | 109.8° |
| C3 | N | H13 | 105.9° | 120.5° |
| C16 | C15 | C2 | 118.8° | 119.6° |
| C15 | C16 | C17 | 120.7° | 120.3° |
| C15 | C16 | H9 | 119.7° | 119.9° |
| C15 | C2 | N | 120.4° | 120.8° |
| C15 | C2 | C1 | 120.3° | 120.0° |
| C16 | C17 | CL1 | 119.0° | 120.0° |
| C16 | C17 | C | 120.1° | 120.1° |
| C17 | C16 | H9 | 119.7° | 119.8° |
| N | C2 | C1 | 119.3° | 119.2° |
| C2 | N | H13 | 105.9° | 120.5° |
| C2 | C1 | C | 119.8° | 120.1° |
| C2 | C1 | H10 | 120.1° | 119.9° |
| CL1 | C17 | C | 120.9° | 119.9° |
| C17 | C | C1 | 120.3° | 119.8° |
| C17 | C | CL | 121.0° | 120.1° |
| C1 | C | CL | 118.6° | 120.1° |
| C | C1 | H10 | 120.1° | 120.0° |
| H2 | C4 | H3 | 109.4° | 109.6° |
| H7 | C13 | H8 | 109.4° | 115.5° |
| H11 | C3 | H12 | 109.5° | 109.8° |
| H15 | C14 | H16 | 109.5° | 115.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C9 | N2 | H17 | 180.0° | 179.8° |
| C9 | C10 | C11 | H6 | 180.0° | 179.9° |
| C10 | C9 | N2 | C8 | 0.1° | 0.3° |
| C9 | C10 | C11 | C12 | 178.5° | 180.0° |
| C9 | C10 | C11 | C7 | 0.0° | 0.1° |
| N2 | C9 | C10 | C11 | 0.3° | 0.2° |
| C9 | N2 | C8 | C7 | 0.4° | 0.0° |
| C9 | N2 | C8 | H5 | 179.6° | 180.0° |
| N2 | C9 | C10 | H6 | 179.7° | 179.7° |
| C10 | C11 | C12 | C14 | 6.6° | 8.6° |
| C10 | C11 | C12 | C7 | 178.4° | 180.0° |
| C10 | C11 | C12 | C13 | 63.1° | 60.0° |
| C10 | C11 | C7 | C8 | 0.5° | 0.3° |
| C10 | C11 | C7 | N1 | 175.8° | 180.0° |
| C10 | C11 | C12 | H14 | 152.9° | 154.3° |
| C11 | C10 | C9 | H17 | 179.7° | 180.0° |
| C12 | C14 | C13 | H15 | 109.6° | 107.5° |
| C12 | C14 | C13 | H16 | 109.6° | 107.5° |
| C14 | C12 | C11 | C13 | 69.7° | 68.6° |
| C14 | C12 | C11 | H14 | 146.3° | 145.7° |
| C14 | C12 | C11 | C7 | 175.0° | 171.4° |
| C14 | C12 | C13 | H14 | 105.5° | 107.5° |
| C12 | C14 | C13 | H7 | 109.6° | 107.5° |
| C12 | C14 | C13 | H8 | 109.6° | 107.4° |
| C12 | C14 | H15 | H16 | 144.4° | 145.7° |
| C14 | C13 | H7 | H8 | 144.5° | 145.7° |
| C13 | C14 | H15 | H16 | 144.5° | 145.7° |
| N2 | C8 | C7 | C11 | 0.8° | 0.3° |
| N2 | C8 | C7 | H5 | 180.0° | 180.0° |
| N2 | C8 | C7 | N1 | 175.5° | 179.9° |
| C8 | N2 | C9 | H17 | 179.8° | 179.9° |
| C11 | C12 | C13 | H14 | 143.9° | 145.0° |
| C12 | C11 | C7 | C8 | 178.9° | 179.7° |
| C12 | C11 | C7 | N1 | 2.6° | 0.1° |
| C12 | C11 | C10 | H6 | 1.5° | 0.1° |
| C11 | C12 | C13 | H7 | 1.0° | 145.0° |
| C11 | C12 | C13 | H8 | 139.7° | 0.1° |
| C11 | C12 | C14 | H15 | 1.3° | 145.0° |
| C11 | C12 | C14 | H16 | 142.1° | 0.0° |
| C7 | C11 | C12 | C13 | 115.3° | 120.0° |
| C11 | C7 | C8 | N1 | 176.3° | 179.7° |
| C11 | C7 | N1 | C6 | 93.4° | 160.9° |
| C11 | C7 | N1 | H1 | 86.7° | 19.4° |
| C11 | C7 | C8 | H5 | 179.2° | 179.7° |
| C7 | C11 | C10 | H6 | 180.0° | 180.0° |
| C7 | C11 | C12 | H14 | 28.7° | 25.7° |
| C12 | C13 | H7 | H8 | 144.4° | 145.6° |
| C8 | C7 | N1 | C6 | 82.9° | 19.4° |
| C8 | C7 | N1 | H1 | 97.1° | 160.3° |
| C7 | N1 | C6 | H1 | 180.0° | 179.7° |
| C7 | N1 | C6 | C5 | 178.5° | 178.5° |
| C7 | N1 | C6 | O | 2.0° | 1.4° |
| N1 | C7 | C8 | H5 | 4.5° | 0.0° |
| N1 | C6 | C5 | C4 | 75.2° | 160.2° |
| N1 | C6 | C5 | O | 179.5° | 180.0° |
| N1 | C6 | C5 | C15 | 165.0° | 78.9° |
| N1 | C6 | C5 | H4 | 45.5° | 40.7° |
| C5 | C4 | C3 | H2 | 120.2° | 119.9° |
| C5 | C4 | C3 | H3 | 120.1° | 119.8° |
| C4 | C5 | C6 | C15 | 119.8° | 121.0° |
| C4 | C5 | C6 | H4 | 120.7° | 119.5° |
| C4 | C5 | C6 | O | 104.4° | 19.8° |
| C4 | C5 | C15 | H4 | 119.5° | 120.3° |
| C5 | C4 | C3 | N | 51.8° | 63.2° |
| C4 | C5 | C15 | C16 | 146.9° | 159.4° |
| C4 | C5 | C15 | C2 | 32.1° | 20.6° |
| C5 | C4 | H2 | H3 | 119.5° | 120.3° |
| C5 | C4 | C3 | H11 | 68.5° | 177.2° |
| C5 | C4 | C3 | H12 | 172.0° | 56.4° |
| C3 | C4 | C5 | C6 | 63.1° | 171.6° |
| C3 | C4 | C5 | C15 | 56.4° | 51.4° |
| C4 | C3 | N | H11 | 120.2° | 119.6° |
| C4 | C3 | N | H12 | 120.2° | 119.6° |
| C4 | C3 | N | C2 | 22.0° | 44.7° |
| C3 | C4 | H2 | H3 | 119.6° | 120.3° |
| C3 | C4 | C5 | H4 | 176.2° | 69.0° |
| C4 | C3 | H11 | H12 | 119.3° | 120.9° |
| C4 | C3 | N | H13 | 143.9° | 135.3° |
| C6 | C5 | C15 | H4 | 119.4° | 119.5° |
| C6 | C5 | C15 | C16 | 92.0° | 39.2° |
| C6 | C5 | C15 | C2 | 88.9° | 140.9° |
| C5 | C6 | N1 | H1 | 1.5° | 1.8° |
| C6 | C5 | C4 | H2 | 57.1° | 51.8° |
| C6 | C5 | C4 | H3 | 176.8° | 68.6° |
| O | C6 | C5 | C15 | 15.4° | 101.2° |
| O | C6 | N1 | H1 | 178.0° | 178.2° |
| O | C6 | C5 | H4 | 135.0° | 139.3° |
| C5 | C15 | C16 | C2 | 179.1° | 180.0° |
| C5 | C15 | C16 | C17 | 179.3° | 179.9° |
| C5 | C15 | C2 | N | 2.2° | 0.5° |
| C5 | C15 | C2 | C1 | 180.0° | 179.8° |
| C15 | C5 | C4 | H2 | 176.6° | 68.5° |
| C15 | C5 | C4 | H3 | 63.7° | 171.2° |
| C5 | C15 | C16 | H9 | 0.7° | 0.2° |
| C3 | N | C2 | C15 | 3.8° | 13.5° |
| C3 | N | C2 | H13 | 121.9° | 180.0° |
| C3 | N | C2 | C1 | 174.1° | 166.7° |
| N | C3 | C4 | H2 | 171.9° | 56.6° |
| N | C3 | C4 | H3 | 68.4° | 176.9° |
| N | C3 | H11 | H12 | 119.3° | 120.8° |
| C15 | C16 | C17 | H9 | 180.0° | 180.0° |
| C16 | C15 | C2 | N | 176.9° | 179.6° |
| C16 | C15 | C2 | C1 | 1.0° | 0.2° |
| C15 | C16 | C17 | CL1 | 178.9° | 180.0° |
| C15 | C16 | C17 | C | 0.0° | 0.0° |
| C16 | C15 | C5 | H4 | 27.4° | 80.3° |
| C2 | C15 | C16 | C17 | 0.3° | 0.1° |
| C15 | C2 | N | C1 | 177.9° | 179.7° |
| C15 | C2 | C1 | C | 1.3° | 0.1° |
| C2 | C15 | C5 | H4 | 151.6° | 99.7° |
| C2 | C15 | C16 | H9 | 179.7° | 179.8° |
| C15 | C2 | C1 | H10 | 178.6° | 179.8° |
| C15 | C2 | N | H13 | 118.2° | 166.5° |
| C16 | C17 | CL1 | C | 178.9° | 180.0° |
| C16 | C17 | C | C1 | 0.3° | 0.1° |
| C16 | C17 | C | CL | 176.6° | 180.0° |
| N | C2 | C1 | C | 176.6° | 179.7° |
| N | C2 | C1 | H10 | 3.5° | 0.4° |
| C2 | N | C3 | H11 | 98.2° | 164.3° |
| C2 | N | C3 | H12 | 142.2° | 74.9° |
| C2 | C1 | C | C17 | 1.0° | 0.1° |
| C2 | C1 | C | H10 | 180.0° | 179.9° |
| C2 | C1 | C | CL | 176.0° | 180.0° |
| C1 | C2 | N | H13 | 63.9° | 13.3° |
| CL1 | C17 | C | C1 | 178.5° | 179.9° |
| CL1 | C17 | C | CL | 4.5° | 0.0° |
| CL1 | C17 | C16 | H9 | 1.1° | 0.0° |
| C17 | C | C1 | CL | 177.0° | 179.9° |
| C | C17 | C16 | H9 | 179.9° | 180.0° |
| C17 | C | C1 | H10 | 179.0° | 180.0° |
| CL | C | C1 | H10 | 4.0° | 0.2° |
| H2 | C4 | C5 | H4 | 63.7° | 171.2° |
| H2 | C4 | C3 | H11 | 51.7° | 62.9° |
| H2 | C4 | C3 | H12 | 67.9° | 176.2° |
| H3 | C4 | C5 | H4 | 56.0° | 50.9° |
| H3 | C4 | C3 | H11 | 171.4° | 57.4° |
| H3 | C4 | C3 | H12 | 51.8° | 63.5° |
| H6 | C10 | C9 | H17 | 0.4° | 0.1° |
| H7 | C13 | C12 | H14 | 144.9° | 0.0° |
| H7 | C13 | C14 | H15 | 0.0° | 0.0° |
| H7 | C13 | C14 | H16 | 140.8° | 145.0° |
| H8 | C13 | C12 | H14 | 4.2° | 145.0° |
| H8 | C13 | C14 | H15 | 140.8° | 145.0° |
| H8 | C13 | C14 | H16 | 0.0° | 0.0° |
| H11 | C3 | N | H13 | 23.7° | 15.7° |
| H12 | C3 | N | H13 | 95.9° | 105.1° |
| H14 | C12 | C14 | H15 | 144.9° | 0.0° |
| H14 | C12 | C14 | H16 | 4.1° | 145.0° |
