QJR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | N2 | doub | 1.31Å | 1.33Å | Aromatic |
| C10 | C9 | sing | 1.40Å | 1.42Å | Aromatic |
| N2 | C11 | sing | 1.33Å | 1.34Å | Aromatic |
| C8 | N1 | doub | 1.31Å | 1.32Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.41Å | Aromatic |
| N1 | C7 | sing | 1.33Å | 1.34Å | Aromatic |
| C9 | C13 | doub | 1.42Å | 1.42Å | Aromatic |
| C11 | C12 | doub | 1.36Å | 1.37Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.40Å | 1.42Å | Aromatic |
| C13 | C6 | sing | 1.41Å | 1.43Å | Aromatic |
| C6 | N | sing | 1.40Å | 1.41Å | |
| N | C5 | sing | 1.35Å | 1.34Å | |
| C5 | C4 | sing | 1.51Å | 1.52Å | |
| C5 | O | doub | 1.21Å | 1.23Å | |
| C4 | C3 | sing | 1.51Å | 1.51Å | |
| C3 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | CL1 | sing | 1.74Å | 1.73Å | |
| C15 | C | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C | sing | 1.38Å | 1.38Å | Aromatic |
| C | CL | sing | 1.74Å | 1.73Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C14 | H6 | sing | 1.08Å | 1.08Å | |
| C2 | H7 | sing | 1.08Å | 1.08Å | |
| C1 | H8 | sing | 1.08Å | 1.08Å | |
| N | H9 | sing | 0.97Å | 1.00Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C10 | C9 | 123.8° | 119.7° |
| C10 | N2 | C11 | 117.7° | 122.9° |
| N2 | C10 | H5 | 118.1° | 120.2° |
| C10 | C9 | C8 | 124.7° | 122.8° |
| C10 | C9 | C13 | 117.5° | 118.5° |
| C9 | C10 | H5 | 118.1° | 120.1° |
| N2 | C11 | C12 | 124.2° | 121.9° |
| N2 | C11 | H11 | 117.9° | 119.1° |
| N1 | C8 | C9 | 124.4° | 120.1° |
| C8 | N1 | C7 | 117.4° | 123.0° |
| N1 | C8 | H4 | 117.8° | 120.0° |
| C8 | C9 | C13 | 117.6° | 118.7° |
| C9 | C8 | H4 | 117.8° | 119.9° |
| N1 | C7 | C6 | 125.4° | 121.6° |
| N1 | C7 | H3 | 117.3° | 119.2° |
| C9 | C13 | C12 | 117.3° | 118.5° |
| C9 | C13 | C6 | 118.1° | 118.3° |
| C11 | C12 | C13 | 119.4° | 118.5° |
| C11 | C12 | H10 | 120.3° | 120.7° |
| C12 | C11 | H11 | 117.9° | 119.0° |
| C7 | C6 | C13 | 116.9° | 118.3° |
| C7 | C6 | N | 118.7° | 120.9° |
| C6 | C7 | H3 | 117.3° | 119.2° |
| C12 | C13 | C6 | 124.2° | 123.2° |
| C13 | C12 | H10 | 120.3° | 120.8° |
| C13 | C6 | N | 121.5° | 120.8° |
| C6 | N | C5 | 130.4° | 120.0° |
| C6 | N | H9 | 114.8° | 120.1° |
| N | C5 | C4 | 114.6° | 120.0° |
| N | C5 | O | 123.1° | 120.0° |
| C5 | N | H9 | 114.8° | 119.9° |
| C4 | C5 | O | 122.0° | 120.0° |
| C5 | C4 | C3 | 113.0° | 109.5° |
| C5 | C4 | H1 | 108.6° | 109.5° |
| C5 | C4 | H2 | 108.6° | 109.5° |
| C4 | C3 | C14 | 120.3° | 120.0° |
| C4 | C3 | C2 | 121.0° | 120.0° |
| C3 | C4 | H1 | 108.6° | 109.4° |
| C3 | C4 | H2 | 108.6° | 109.5° |
| C14 | C3 | C2 | 118.6° | 120.0° |
| C3 | C14 | C15 | 120.4° | 120.0° |
| C3 | C14 | H6 | 119.8° | 120.0° |
| C3 | C2 | C1 | 121.1° | 120.0° |
| C3 | C2 | H7 | 119.4° | 120.0° |
| C14 | C15 | CL1 | 118.9° | 120.0° |
| C14 | C15 | C | 120.2° | 120.0° |
| C15 | C14 | H6 | 119.8° | 120.0° |
| C2 | C1 | C | 119.9° | 120.0° |
| C1 | C2 | H7 | 119.5° | 120.0° |
| C2 | C1 | H8 | 120.0° | 120.0° |
| CL1 | C15 | C | 120.8° | 120.0° |
| C15 | C | C1 | 119.7° | 119.9° |
| C15 | C | CL | 121.2° | 120.1° |
| C1 | C | CL | 119.1° | 120.0° |
| C | C1 | H8 | 120.1° | 120.0° |
| H1 | C4 | H2 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C10 | C9 | H5 | 180.0° | 180.0° |
| N2 | C10 | C9 | C8 | 174.5° | 180.0° |
| N2 | C10 | C9 | C13 | 0.7° | 0.1° |
| C10 | N2 | C11 | C12 | 0.1° | 0.1° |
| C10 | N2 | C11 | H11 | 179.9° | 180.0° |
| C9 | C10 | N2 | C11 | 0.4° | 0.1° |
| C10 | C9 | C8 | N1 | 172.5° | 180.0° |
| C10 | C9 | C8 | C13 | 175.1° | 179.9° |
| C10 | C9 | C13 | C12 | 0.4° | 0.0° |
| C10 | C9 | C13 | C6 | 174.2° | 180.0° |
| C10 | C9 | C8 | H4 | 7.5° | 0.1° |
| N2 | C11 | C12 | H11 | 180.0° | 179.9° |
| N2 | C11 | C12 | C13 | 0.4° | 0.0° |
| C11 | N2 | C10 | H5 | 179.6° | 179.9° |
| N2 | C11 | C12 | H10 | 179.6° | 179.9° |
| N1 | C8 | C9 | H4 | 180.0° | 179.9° |
| N1 | C8 | C9 | C13 | 2.6° | 0.1° |
| C8 | N1 | C7 | C6 | 2.9° | 0.0° |
| C8 | N1 | C7 | H3 | 177.1° | 179.9° |
| C9 | C8 | N1 | C7 | 0.6° | 0.1° |
| C8 | C9 | C13 | C12 | 175.1° | 179.9° |
| C8 | C9 | C13 | C6 | 1.3° | 0.1° |
| C8 | C9 | C10 | H5 | 5.5° | 0.1° |
| N1 | C7 | C6 | H3 | 180.0° | 179.9° |
| N1 | C7 | C6 | C13 | 4.1° | 0.0° |
| N1 | C7 | C6 | N | 157.0° | 180.0° |
| C7 | N1 | C8 | H4 | 179.4° | 180.0° |
| C9 | C13 | C12 | C11 | 0.1° | 0.0° |
| C9 | C13 | C6 | C7 | 1.8° | 0.0° |
| C9 | C13 | C12 | C6 | 173.5° | 180.0° |
| C9 | C13 | C6 | N | 158.8° | 180.0° |
| C13 | C9 | C8 | H4 | 177.4° | 180.0° |
| C13 | C9 | C10 | H5 | 179.3° | 179.9° |
| C9 | C13 | C12 | H10 | 179.9° | 180.0° |
| C11 | C12 | C13 | H10 | 180.0° | 180.0° |
| C11 | C12 | C13 | C6 | 173.3° | 180.0° |
| C7 | C6 | C13 | C12 | 171.7° | 180.0° |
| C7 | C6 | C13 | N | 160.6° | 180.0° |
| C7 | C6 | N | C5 | 123.8° | 34.5° |
| C7 | C6 | N | H9 | 56.2° | 145.5° |
| C12 | C13 | C6 | N | 27.8° | 0.0° |
| C13 | C12 | C11 | H11 | 179.6° | 179.9° |
| C13 | C6 | N | C5 | 36.4° | 145.5° |
| C13 | C6 | C7 | H3 | 175.9° | 179.9° |
| C13 | C6 | N | H9 | 143.6° | 34.5° |
| C6 | C13 | C12 | H10 | 6.7° | 0.0° |
| C6 | N | C5 | H9 | 180.0° | 180.0° |
| C6 | N | C5 | C4 | 155.1° | 175.6° |
| C6 | N | C5 | O | 29.6° | 4.4° |
| N | C6 | C7 | H3 | 23.0° | 0.1° |
| N | C5 | C4 | O | 175.3° | 180.0° |
| N | C5 | C4 | C3 | 138.9° | 180.0° |
| N | C5 | C4 | H1 | 100.6° | 60.0° |
| N | C5 | C4 | H2 | 18.4° | 60.0° |
| C5 | C4 | C3 | H1 | 120.5° | 120.1° |
| C5 | C4 | C3 | H2 | 120.5° | 120.0° |
| C5 | C4 | C3 | C14 | 99.9° | 90.0° |
| C5 | C4 | C3 | C2 | 78.3° | 90.0° |
| C5 | C4 | H1 | H2 | 118.4° | 120.0° |
| C4 | C5 | N | H9 | 24.9° | 4.4° |
| O | C5 | C4 | C3 | 36.4° | 0.0° |
| O | C5 | C4 | H1 | 84.1° | 120.0° |
| O | C5 | C4 | H2 | 156.9° | 120.0° |
| O | C5 | N | H9 | 150.4° | 175.6° |
| C4 | C3 | C14 | C2 | 178.2° | 180.0° |
| C4 | C3 | C14 | C15 | 176.8° | 180.0° |
| C4 | C3 | C2 | C1 | 177.2° | 179.7° |
| C3 | C4 | H1 | H2 | 118.3° | 120.0° |
| C4 | C3 | C14 | H6 | 3.2° | 0.0° |
| C4 | C3 | C2 | H7 | 2.8° | 0.0° |
| C3 | C14 | C15 | H6 | 180.0° | 180.0° |
| C14 | C3 | C2 | C1 | 1.0° | 0.3° |
| C3 | C14 | C15 | CL1 | 176.2° | 180.0° |
| C3 | C14 | C15 | C | 1.2° | 0.3° |
| C14 | C3 | C4 | H1 | 139.6° | 30.1° |
| C14 | C3 | C4 | H2 | 20.6° | 150.0° |
| C14 | C3 | C2 | H7 | 179.0° | 180.0° |
| C2 | C3 | C14 | C15 | 1.4° | 0.0° |
| C3 | C2 | C1 | H7 | 180.0° | 179.7° |
| C3 | C2 | C1 | C | 0.3° | 0.3° |
| C2 | C3 | C4 | H1 | 42.3° | 149.9° |
| C2 | C3 | C4 | H2 | 161.2° | 30.0° |
| C2 | C3 | C14 | H6 | 178.6° | 180.0° |
| C3 | C2 | C1 | H8 | 179.7° | 179.9° |
| C14 | C15 | CL1 | C | 177.4° | 179.7° |
| C14 | C15 | C | C1 | 0.4° | 0.3° |
| C14 | C15 | C | CL | 179.8° | 179.7° |
| C2 | C1 | C | C15 | 0.0° | 0.0° |
| C2 | C1 | C | H8 | 180.0° | 179.7° |
| C2 | C1 | C | CL | 179.7° | 180.0° |
| CL1 | C15 | C | C1 | 176.9° | 180.0° |
| CL1 | C15 | C | CL | 2.8° | 0.0° |
| CL1 | C15 | C14 | H6 | 3.8° | 0.0° |
| C15 | C | C1 | CL | 179.7° | 180.0° |
| C | C15 | C14 | H6 | 178.9° | 179.7° |
| C15 | C | C1 | H8 | 180.0° | 179.7° |
| C | C1 | C2 | H7 | 179.7° | 180.0° |
| CL | C | C1 | H8 | 0.3° | 0.4° |
| H7 | C2 | C1 | H8 | 0.3° | 0.3° |
| H10 | C12 | C11 | H11 | 0.4° | 0.0° |
