QER
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C12 | doub | 1.36Å | 1.37Å | Aromatic |
| C11 | C10 | sing | 1.40Å | 1.42Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.40Å | 1.42Å | Aromatic |
| C9 | N1 | sing | 1.31Å | 1.33Å | Aromatic |
| C10 | C15 | sing | 1.42Å | 1.42Å | Aromatic |
| N1 | C8 | doub | 1.32Å | 1.34Å | Aromatic |
| C13 | C14 | doub | 1.36Å | 1.37Å | Aromatic |
| C15 | C14 | sing | 1.40Å | 1.42Å | Aromatic |
| C15 | C7 | doub | 1.41Å | 1.43Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | N | sing | 1.40Å | 1.41Å | |
| N | C6 | sing | 1.35Å | 1.35Å | |
| C6 | C5 | sing | 1.51Å | 1.52Å | |
| C6 | O | doub | 1.21Å | 1.23Å | |
| C5 | C4 | sing | 1.51Å | 1.51Å | |
| C4 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C | sing | 1.38Å | 1.37Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C | F | sing | 1.35Å | 1.36Å | |
| C | C1 | doub | 1.38Å | 1.37Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | H1 | sing | 1.09Å | 1.10Å | |
| C5 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | H7 | sing | 1.08Å | 1.08Å | |
| C16 | H8 | sing | 1.08Å | 1.08Å | |
| N | H9 | sing | 0.97Å | 1.00Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C9 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C11 | C10 | 120.6° | 119.5° |
| C11 | C12 | C13 | 120.6° | 121.1° |
| C11 | C12 | H11 | 119.7° | 119.5° |
| C12 | C11 | H12 | 119.7° | 120.3° |
| C11 | C10 | C9 | 123.2° | 122.0° |
| C11 | C10 | C15 | 119.1° | 119.4° |
| C10 | C11 | H12 | 119.7° | 120.2° |
| C12 | C13 | C14 | 120.6° | 120.9° |
| C12 | C13 | H4 | 119.7° | 119.5° |
| C13 | C12 | H11 | 119.7° | 119.4° |
| C10 | C9 | N1 | 124.2° | 120.2° |
| C9 | C10 | C15 | 117.7° | 118.7° |
| C10 | C9 | H13 | 117.9° | 119.9° |
| C9 | N1 | C8 | 117.5° | 122.9° |
| N1 | C9 | H13 | 117.9° | 119.9° |
| C10 | C15 | C14 | 118.1° | 119.6° |
| C10 | C15 | C7 | 118.1° | 118.2° |
| N1 | C8 | C7 | 125.0° | 121.6° |
| N1 | C8 | H3 | 117.5° | 119.2° |
| C13 | C14 | C15 | 120.9° | 119.5° |
| C14 | C13 | H4 | 119.7° | 119.6° |
| C13 | C14 | H10 | 119.5° | 120.2° |
| C14 | C15 | C7 | 123.8° | 122.2° |
| C15 | C14 | H10 | 119.5° | 120.2° |
| C15 | C7 | C8 | 117.5° | 118.4° |
| C15 | C7 | N | 118.6° | 120.8° |
| C8 | C7 | N | 123.7° | 120.8° |
| C7 | C8 | H3 | 117.5° | 119.2° |
| C7 | N | C6 | 127.1° | 120.0° |
| C7 | N | H9 | 116.5° | 120.0° |
| N | C6 | C5 | 114.8° | 120.0° |
| N | C6 | O | 123.3° | 120.0° |
| C6 | N | H9 | 116.4° | 120.0° |
| C5 | C6 | O | 121.9° | 120.1° |
| C6 | C5 | C4 | 112.7° | 109.4° |
| C6 | C5 | H1 | 108.7° | 109.5° |
| C6 | C5 | H2 | 108.7° | 109.4° |
| C5 | C4 | C16 | 120.3° | 120.0° |
| C5 | C4 | C3 | 120.9° | 120.0° |
| C4 | C5 | H1 | 108.6° | 109.4° |
| C4 | C5 | H2 | 108.6° | 109.5° |
| C16 | C4 | C3 | 118.8° | 120.0° |
| C4 | C16 | C | 118.9° | 120.0° |
| C4 | C16 | H8 | 120.6° | 120.0° |
| C4 | C3 | C2 | 120.9° | 120.1° |
| C4 | C3 | H5 | 119.6° | 120.0° |
| C16 | C | F | 118.1° | 120.0° |
| C16 | C | C1 | 123.4° | 120.0° |
| C | C16 | H8 | 120.5° | 120.0° |
| C3 | C2 | C1 | 120.3° | 120.0° |
| C2 | C3 | H5 | 119.5° | 119.9° |
| C3 | C2 | H6 | 119.9° | 120.0° |
| F | C | C1 | 118.5° | 120.0° |
| C | C1 | C2 | 117.7° | 120.0° |
| C | C1 | H7 | 121.1° | 120.0° |
| C1 | C2 | H6 | 119.9° | 120.0° |
| C2 | C1 | H7 | 121.1° | 120.0° |
| H1 | C5 | H2 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C11 | C10 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | H11 | 180.0° | 180.0° |
| C12 | C11 | C10 | C9 | 177.6° | 180.0° |
| C12 | C11 | C10 | C15 | 0.5° | 0.0° |
| C11 | C12 | C13 | C14 | 0.4° | 0.0° |
| C11 | C12 | C13 | H4 | 179.6° | 180.0° |
| C10 | C11 | C12 | C13 | 0.2° | 0.0° |
| C11 | C10 | C9 | C15 | 178.1° | 180.0° |
| C11 | C10 | C9 | N1 | 177.9° | 180.0° |
| C11 | C10 | C15 | C14 | 0.4° | 0.0° |
| C11 | C10 | C15 | C7 | 178.3° | 180.0° |
| C10 | C11 | C12 | H11 | 179.8° | 180.0° |
| C11 | C10 | C9 | H13 | 2.1° | 0.0° |
| C12 | C13 | C14 | H4 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.5° | 0.0° |
| C12 | C13 | C14 | H10 | 179.5° | 180.0° |
| C13 | C12 | C11 | H12 | 179.9° | 179.9° |
| C10 | C9 | N1 | H13 | 180.0° | 180.0° |
| C10 | C9 | N1 | C8 | 0.4° | 0.0° |
| C9 | C10 | C15 | C14 | 177.9° | 180.0° |
| C9 | C10 | C15 | C7 | 0.1° | 0.1° |
| C9 | C10 | C11 | H12 | 2.4° | 0.1° |
| N1 | C9 | C10 | C15 | 0.2° | 0.1° |
| C9 | N1 | C8 | C7 | 0.3° | 0.0° |
| C9 | N1 | C8 | H3 | 179.7° | 180.0° |
| C10 | C15 | C14 | C13 | 0.2° | 0.0° |
| C10 | C15 | C14 | C7 | 177.9° | 180.0° |
| C10 | C15 | C7 | C8 | 0.2° | 0.0° |
| C10 | C15 | C7 | N | 175.5° | 180.0° |
| C10 | C15 | C14 | H10 | 179.9° | 180.0° |
| C15 | C10 | C11 | H12 | 179.5° | 180.0° |
| C15 | C10 | C9 | H13 | 179.8° | 180.0° |
| N1 | C8 | C7 | C15 | 0.1° | 0.0° |
| N1 | C8 | C7 | H3 | 180.0° | 179.9° |
| N1 | C8 | C7 | N | 175.0° | 179.9° |
| C8 | N1 | C9 | H13 | 179.6° | 180.0° |
| C13 | C14 | C15 | H10 | 180.0° | 180.0° |
| C13 | C14 | C15 | C7 | 177.7° | 180.0° |
| C14 | C13 | C12 | H11 | 179.6° | 180.0° |
| C14 | C15 | C7 | C8 | 177.6° | 180.0° |
| C14 | C15 | C7 | N | 2.4° | 0.1° |
| C15 | C14 | C13 | H4 | 179.5° | 180.0° |
| C15 | C7 | C8 | N | 174.9° | 180.0° |
| C15 | C7 | N | C6 | 99.4° | 145.4° |
| C15 | C7 | C8 | H3 | 179.9° | 180.0° |
| C15 | C7 | N | H9 | 80.6° | 34.5° |
| C7 | C15 | C14 | H10 | 2.3° | 0.0° |
| C8 | C7 | N | C6 | 75.5° | 34.6° |
| C8 | C7 | N | H9 | 104.5° | 145.4° |
| C7 | N | C6 | H9 | 180.0° | 179.9° |
| C7 | N | C6 | C5 | 175.6° | 175.6° |
| C7 | N | C6 | O | 4.2° | 4.5° |
| N | C7 | C8 | H3 | 5.0° | 0.0° |
| N | C6 | C5 | O | 179.9° | 179.9° |
| N | C6 | C5 | C4 | 161.0° | 179.9° |
| N | C6 | C5 | H1 | 78.5° | 60.0° |
| N | C6 | C5 | H2 | 40.5° | 60.1° |
| C6 | C5 | C4 | H1 | 120.5° | 120.0° |
| C6 | C5 | C4 | H2 | 120.5° | 120.0° |
| C6 | C5 | C4 | C16 | 87.6° | 90.0° |
| C6 | C5 | C4 | C3 | 90.1° | 89.7° |
| C6 | C5 | H1 | H2 | 118.5° | 120.0° |
| C5 | C6 | N | H9 | 4.4° | 4.4° |
| O | C6 | C5 | C4 | 18.9° | 0.0° |
| O | C6 | C5 | H1 | 101.6° | 119.9° |
| O | C6 | C5 | H2 | 139.3° | 120.0° |
| O | C6 | N | H9 | 175.8° | 175.6° |
| C5 | C4 | C16 | C3 | 177.8° | 179.7° |
| C5 | C4 | C16 | C | 176.1° | 179.7° |
| C5 | C4 | C3 | C2 | 176.3° | 179.8° |
| C4 | C5 | H1 | H2 | 118.5° | 120.0° |
| C5 | C4 | C3 | H5 | 3.7° | 0.3° |
| C5 | C4 | C16 | H8 | 3.9° | 0.3° |
| C4 | C16 | C | H8 | 180.0° | 180.0° |
| C16 | C4 | C3 | C2 | 1.5° | 0.0° |
| C4 | C16 | C | F | 178.0° | 180.0° |
| C4 | C16 | C | C1 | 0.7° | 0.0° |
| C16 | C4 | C5 | H1 | 151.9° | 150.0° |
| C16 | C4 | C5 | H2 | 32.9° | 30.0° |
| C16 | C4 | C3 | H5 | 178.5° | 179.9° |
| C3 | C4 | C16 | C | 1.7° | 0.0° |
| C4 | C3 | C2 | H5 | 180.0° | 179.9° |
| C4 | C3 | C2 | C1 | 0.2° | 0.0° |
| C3 | C4 | C5 | H1 | 30.3° | 30.2° |
| C3 | C4 | C5 | H2 | 149.4° | 150.3° |
| C4 | C3 | C2 | H6 | 179.8° | 180.0° |
| C3 | C4 | C16 | H8 | 178.3° | 180.0° |
| C16 | C | F | C1 | 178.7° | 180.0° |
| C16 | C | C1 | C2 | 0.6° | 0.0° |
| C16 | C | C1 | H7 | 179.5° | 180.0° |
| C3 | C2 | C1 | C | 0.8° | 0.0° |
| C3 | C2 | C1 | H6 | 180.0° | 180.0° |
| C3 | C2 | C1 | H7 | 179.2° | 180.0° |
| F | C | C1 | C2 | 179.2° | 180.0° |
| F | C | C1 | H7 | 0.8° | 0.0° |
| F | C | C16 | H8 | 2.0° | 0.0° |
| C | C1 | C2 | H7 | 180.0° | 180.0° |
| C | C1 | C2 | H6 | 179.2° | 180.0° |
| C1 | C | C16 | H8 | 179.3° | 180.0° |
| C1 | C2 | C3 | H5 | 179.8° | 179.9° |
| H4 | C13 | C14 | H10 | 0.5° | 0.0° |
| H4 | C13 | C12 | H11 | 0.3° | 0.0° |
| H5 | C3 | C2 | H6 | 0.2° | 0.0° |
| H6 | C2 | C1 | H7 | 0.8° | 0.0° |
| H11 | C12 | C11 | H12 | 0.2° | 0.0° |
