QXR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.38Å | Aromatic |
| C6 | N | sing | 1.32Å | 1.34Å | Aromatic |
| O | C4 | sing | 1.36Å | 1.41Å | |
| O | C1 | sing | 1.43Å | 1.48Å | |
| N | C7 | doub | 1.32Å | 1.34Å | Aromatic |
| C4 | C8 | doub | 1.40Å | 1.41Å | Aromatic |
| C | C1 | sing | 1.53Å | 1.51Å | |
| C7 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | N1 | sing | 1.40Å | 1.42Å | |
| C2 | C1 | sing | 1.53Å | 1.51Å | |
| N1 | C9 | sing | 1.35Å | 1.35Å | |
| C1 | C3 | sing | 1.53Å | 1.51Å | |
| C9 | C10 | sing | 1.51Å | 1.52Å | |
| C9 | O1 | doub | 1.21Å | 1.23Å | |
| C10 | C11 | sing | 1.51Å | 1.51Å | |
| C11 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | CL | sing | 1.74Å | 1.74Å | |
| C15 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C10 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C16 | H10 | sing | 1.08Å | 1.08Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| C3 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| C2 | H14 | sing | 1.09Å | 1.10Å | |
| C2 | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H16 | sing | 1.09Å | 1.10Å | |
| C | H17 | sing | 1.09Å | 1.10Å | |
| C | H18 | sing | 1.09Å | 1.10Å | |
| C | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | C5 | C4 | 117.5° | 119.1° |
| C5 | C6 | N | 124.1° | 120.9° |
| C6 | C5 | H2 | 121.3° | 120.5° |
| C5 | C6 | H3 | 117.9° | 119.5° |
| C5 | C4 | O | 123.7° | 120.9° |
| C5 | C4 | C8 | 120.3° | 118.3° |
| C4 | C5 | H2 | 121.2° | 120.4° |
| C6 | N | C7 | 117.6° | 121.9° |
| N | C6 | H3 | 117.9° | 119.6° |
| C4 | O | C1 | 121.5° | 117.0° |
| O | C4 | C8 | 115.5° | 120.9° |
| O | C1 | C | 108.9° | 109.5° |
| O | C1 | C2 | 104.1° | 109.5° |
| O | C1 | C3 | 110.8° | 109.5° |
| N | C7 | C8 | 123.9° | 120.8° |
| N | C7 | H4 | 118.1° | 119.6° |
| C4 | C8 | C7 | 116.6° | 119.0° |
| C4 | C8 | N1 | 118.3° | 120.5° |
| C | C1 | C2 | 110.8° | 109.4° |
| C | C1 | C3 | 111.2° | 109.5° |
| C1 | C | H17 | 109.5° | 109.5° |
| C1 | C | H18 | 109.5° | 109.5° |
| C1 | C | H19 | 109.5° | 109.5° |
| C7 | C8 | N1 | 125.0° | 120.5° |
| C8 | C7 | H4 | 118.1° | 119.6° |
| C8 | N1 | C9 | 124.1° | 120.0° |
| C8 | N1 | H1 | 118.0° | 120.0° |
| C2 | C1 | C3 | 110.9° | 109.5° |
| C1 | C2 | H14 | 109.5° | 109.5° |
| C1 | C2 | H15 | 109.5° | 109.5° |
| C1 | C2 | H16 | 109.5° | 109.4° |
| N1 | C9 | C10 | 114.7° | 120.0° |
| N1 | C9 | O1 | 123.4° | 120.0° |
| C9 | N1 | H1 | 118.0° | 120.0° |
| C1 | C3 | H11 | 109.5° | 109.5° |
| C1 | C3 | H12 | 109.4° | 109.5° |
| C1 | C3 | H13 | 109.5° | 109.5° |
| C10 | C9 | O1 | 121.9° | 120.0° |
| C9 | C10 | C11 | 112.6° | 109.4° |
| C9 | C10 | H5 | 108.7° | 109.5° |
| C9 | C10 | H6 | 108.7° | 109.5° |
| C10 | C11 | C16 | 120.0° | 120.0° |
| C10 | C11 | C12 | 121.0° | 120.0° |
| C11 | C10 | H5 | 108.7° | 109.5° |
| C11 | C10 | H6 | 108.7° | 109.5° |
| C16 | C11 | C12 | 119.0° | 120.0° |
| C11 | C16 | C15 | 119.5° | 120.0° |
| C11 | C16 | H10 | 120.3° | 120.0° |
| C11 | C12 | C13 | 120.8° | 120.0° |
| C11 | C12 | H9 | 119.6° | 119.9° |
| C16 | C15 | CL | 118.8° | 120.0° |
| C16 | C15 | C14 | 121.9° | 120.0° |
| C15 | C16 | H10 | 120.3° | 120.0° |
| C12 | C13 | C14 | 120.2° | 120.0° |
| C12 | C13 | H7 | 119.9° | 120.0° |
| C13 | C12 | H9 | 119.6° | 120.1° |
| CL | C15 | C14 | 119.3° | 120.0° |
| C15 | C14 | C13 | 118.6° | 120.0° |
| C15 | C14 | H8 | 120.7° | 120.0° |
| C14 | C13 | H7 | 119.9° | 119.9° |
| C13 | C14 | H8 | 120.7° | 120.0° |
| H5 | C10 | H6 | 109.5° | 109.5° |
| H11 | C3 | H12 | 109.5° | 109.5° |
| H11 | C3 | H13 | 109.4° | 109.5° |
| H12 | C3 | H13 | 109.5° | 109.5° |
| H14 | C2 | H15 | 109.5° | 109.5° |
| H14 | C2 | H16 | 109.5° | 109.5° |
| H15 | C2 | H16 | 109.5° | 109.4° |
| H17 | C | H18 | 109.4° | 109.4° |
| H17 | C | H19 | 109.4° | 109.5° |
| H18 | C | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | C5 | C4 | H2 | 180.0° | 180.0° |
| C5 | C6 | N | H3 | 180.0° | 179.9° |
| C6 | C5 | C4 | O | 171.7° | 179.7° |
| C5 | C6 | N | C7 | 0.7° | 0.1° |
| C6 | C5 | C4 | C8 | 0.4° | 0.0° |
| C4 | C5 | C6 | N | 0.2° | 0.0° |
| C5 | C4 | O | C8 | 171.7° | 179.7° |
| C5 | C4 | O | C1 | 73.4° | 5.5° |
| C5 | C4 | C8 | C7 | 0.5° | 0.0° |
| C5 | C4 | C8 | N1 | 178.0° | 179.9° |
| C4 | C5 | C6 | H3 | 179.9° | 180.0° |
| C6 | N | C7 | C8 | 0.6° | 0.1° |
| N | C6 | C5 | H2 | 179.9° | 179.9° |
| C6 | N | C7 | H4 | 179.4° | 180.0° |
| C4 | O | C1 | C | 80.9° | 64.7° |
| O | C4 | C8 | C7 | 172.5° | 179.7° |
| O | C4 | C8 | N1 | 10.0° | 0.2° |
| C4 | O | C1 | C2 | 160.9° | 175.3° |
| C4 | O | C1 | C3 | 41.6° | 55.3° |
| O | C4 | C5 | H2 | 8.2° | 0.3° |
| C1 | O | C4 | C8 | 114.9° | 174.8° |
| O | C1 | C | C2 | 113.9° | 120.0° |
| O | C1 | C | C3 | 122.3° | 120.0° |
| O | C1 | C2 | C3 | 119.2° | 120.0° |
| O | C1 | C3 | H11 | 180.0° | 65.6° |
| O | C1 | C3 | H12 | 60.0° | 174.4° |
| O | C1 | C3 | H13 | 60.0° | 54.4° |
| O | C1 | C2 | H14 | 180.0° | 60.0° |
| O | C1 | C2 | H15 | 60.0° | 180.0° |
| O | C1 | C2 | H16 | 60.0° | 60.0° |
| O | C1 | C | H17 | 180.0° | 64.6° |
| O | C1 | C | H18 | 60.0° | 175.4° |
| O | C1 | C | H19 | 60.0° | 55.4° |
| N | C7 | C8 | C4 | 0.0° | 0.1° |
| N | C7 | C8 | H4 | 180.0° | 179.9° |
| N | C7 | C8 | N1 | 177.3° | 180.0° |
| C7 | N | C6 | H3 | 179.3° | 180.0° |
| C4 | C8 | C7 | N1 | 177.3° | 179.9° |
| C4 | C8 | N1 | C9 | 113.7° | 145.1° |
| C4 | C8 | N1 | H1 | 66.3° | 34.6° |
| C8 | C4 | C5 | H2 | 179.5° | 180.0° |
| C4 | C8 | C7 | H4 | 180.0° | 180.0° |
| C | C1 | C2 | C3 | 124.0° | 120.0° |
| C | C1 | C3 | H11 | 58.8° | 174.4° |
| C | C1 | C3 | H12 | 178.8° | 54.4° |
| C | C1 | C3 | H13 | 61.2° | 65.6° |
| C | C1 | C2 | H14 | 63.1° | 60.0° |
| C | C1 | C2 | H15 | 56.9° | 60.0° |
| C | C1 | C2 | H16 | 176.9° | 180.0° |
| C1 | C | H17 | H18 | 120.0° | 120.0° |
| C1 | C | H17 | H19 | 120.0° | 120.0° |
| C1 | C | H18 | H19 | 120.0° | 120.1° |
| C7 | C8 | N1 | C9 | 63.6° | 34.8° |
| C7 | C8 | N1 | H1 | 116.5° | 145.4° |
| C8 | N1 | C9 | H1 | 180.0° | 179.8° |
| C8 | N1 | C9 | C10 | 167.6° | 175.1° |
| C8 | N1 | C9 | O1 | 12.1° | 5.0° |
| N1 | C8 | C7 | H4 | 2.7° | 0.1° |
| C2 | C1 | C3 | H11 | 64.9° | 54.5° |
| C2 | C1 | C3 | H12 | 55.1° | 65.5° |
| C2 | C1 | C3 | H13 | 175.1° | 174.5° |
| C1 | C2 | H14 | H15 | 120.0° | 120.0° |
| C1 | C2 | H14 | H16 | 120.0° | 120.0° |
| C1 | C2 | H15 | H16 | 120.0° | 119.9° |
| C2 | C1 | C | H17 | 66.1° | 175.4° |
| C2 | C1 | C | H18 | 173.9° | 55.4° |
| C2 | C1 | C | H19 | 53.9° | 64.6° |
| N1 | C9 | C10 | O1 | 179.8° | 180.0° |
| N1 | C9 | C10 | C11 | 176.8° | 180.0° |
| N1 | C9 | C10 | H5 | 62.7° | 60.0° |
| N1 | C9 | C10 | H6 | 56.3° | 60.0° |
| C1 | C3 | H11 | H12 | 120.0° | 120.0° |
| C1 | C3 | H11 | H13 | 120.0° | 120.0° |
| C1 | C3 | H12 | H13 | 120.0° | 120.0° |
| C3 | C1 | C2 | H14 | 60.9° | 180.0° |
| C3 | C1 | C2 | H15 | 179.1° | 59.9° |
| C3 | C1 | C2 | H16 | 59.2° | 60.0° |
| C3 | C1 | C | H17 | 57.7° | 55.4° |
| C3 | C1 | C | H18 | 62.3° | 64.6° |
| C3 | C1 | C | H19 | 177.7° | 175.4° |
| C9 | C10 | C11 | H5 | 120.5° | 120.0° |
| C9 | C10 | C11 | H6 | 120.5° | 120.0° |
| C9 | C10 | C11 | C16 | 86.6° | 90.0° |
| C9 | C10 | C11 | C12 | 89.7° | 90.0° |
| C10 | C9 | N1 | H1 | 12.4° | 4.7° |
| C9 | C10 | H5 | H6 | 118.6° | 120.0° |
| O1 | C9 | C10 | C11 | 2.9° | 0.0° |
| O1 | C9 | N1 | H1 | 167.9° | 175.2° |
| O1 | C9 | C10 | H5 | 117.5° | 120.0° |
| O1 | C9 | C10 | H6 | 123.4° | 120.0° |
| C10 | C11 | C16 | C12 | 176.4° | 180.0° |
| C10 | C11 | C16 | C15 | 173.9° | 179.7° |
| C10 | C11 | C12 | C13 | 174.2° | 180.0° |
| C11 | C10 | H5 | H6 | 118.6° | 120.0° |
| C10 | C11 | C12 | H9 | 5.7° | 0.0° |
| C10 | C11 | C16 | H10 | 6.1° | 0.2° |
| C11 | C16 | C15 | H10 | 180.0° | 180.0° |
| C16 | C11 | C12 | C13 | 2.1° | 0.0° |
| C11 | C16 | C15 | CL | 177.5° | 180.0° |
| C11 | C16 | C15 | C14 | 1.1° | 0.5° |
| C16 | C11 | C10 | H5 | 152.9° | 150.0° |
| C16 | C11 | C10 | H6 | 33.8° | 30.0° |
| C16 | C11 | C12 | H9 | 177.9° | 180.0° |
| C12 | C11 | C16 | C15 | 2.5° | 0.3° |
| C11 | C12 | C13 | H9 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.3° | 0.0° |
| C12 | C11 | C10 | H5 | 30.8° | 30.0° |
| C12 | C11 | C10 | H6 | 149.9° | 150.0° |
| C11 | C12 | C13 | H7 | 179.7° | 179.7° |
| C12 | C11 | C16 | H10 | 177.5° | 179.8° |
| C16 | C15 | CL | C14 | 178.6° | 179.5° |
| C16 | C15 | C14 | C13 | 0.8° | 0.5° |
| C16 | C15 | C14 | H8 | 179.2° | 179.4° |
| C12 | C13 | C14 | C15 | 1.2° | 0.2° |
| C12 | C13 | C14 | H7 | 180.0° | 179.7° |
| C12 | C13 | C14 | H8 | 178.8° | 179.7° |
| CL | C15 | C14 | C13 | 179.4° | 180.0° |
| CL | C15 | C14 | H8 | 0.6° | 0.0° |
| CL | C15 | C16 | H10 | 2.5° | 0.0° |
| C15 | C14 | C13 | H8 | 180.0° | 180.0° |
| C15 | C14 | C13 | H7 | 178.8° | 179.9° |
| C14 | C15 | C16 | H10 | 178.9° | 179.5° |
| C14 | C13 | C12 | H9 | 179.8° | 180.0° |
| H2 | C5 | C6 | H3 | 0.1° | 0.0° |
| H7 | C13 | C14 | H8 | 1.2° | 0.0° |
| H7 | C13 | C12 | H9 | 0.3° | 0.3° |
| H11 | C3 | H12 | H13 | 120.0° | 120.0° |
| H14 | C2 | H15 | H16 | 120.0° | 120.0° |
| H17 | C | H18 | H19 | 119.9° | 119.9° |
