QDU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C12 | doub | 1.36Å | 1.36Å | 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 | 1.39Å | 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 | 1.39Å | 1.38Å | Aromatic |
| C16 | C | sing | 1.38Å | 1.38Å | Aromatic |
| F1 | C3 | sing | 1.35Å | 1.35Å | |
| C3 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C | F | sing | 1.35Å | 1.36Å | |
| C | C1 | doub | 1.38Å | 1.37Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.38Å | 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 | |
| C2 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | H6 | sing | 1.08Å | 1.08Å | |
| C16 | H7 | sing | 1.08Å | 1.08Å | |
| N | H8 | sing | 0.97Å | 1.00Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | 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 | 120.7° | 121.1° |
| C11 | C12 | H10 | 119.7° | 119.5° |
| C12 | C11 | H11 | 119.7° | 120.2° |
| C11 | C10 | C9 | 123.2° | 122.0° |
| C11 | C10 | C15 | 119.1° | 119.3° |
| C10 | C11 | H11 | 119.7° | 120.2° |
| C12 | C13 | C14 | 120.7° | 121.0° |
| C12 | C13 | H4 | 119.7° | 119.5° |
| C13 | C12 | H10 | 119.7° | 119.5° |
| C10 | C9 | N1 | 124.2° | 120.2° |
| C9 | C10 | C15 | 117.7° | 118.7° |
| C10 | C9 | H12 | 117.9° | 119.9° |
| C9 | N1 | C8 | 117.5° | 122.9° |
| N1 | C9 | H12 | 117.9° | 119.9° |
| C10 | C15 | C14 | 118.1° | 119.6° |
| C10 | C15 | C7 | 118.0° | 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 | 119.6° | 119.5° |
| C13 | C14 | H9 | 119.5° | 120.2° |
| C14 | C15 | C7 | 123.9° | 122.2° |
| C15 | C14 | H9 | 119.6° | 120.3° |
| C15 | C7 | C8 | 117.6° | 118.4° |
| C15 | C7 | N | 118.7° | 120.8° |
| C8 | C7 | N | 123.6° | 120.8° |
| C7 | C8 | H3 | 117.5° | 119.2° |
| C7 | N | C6 | 127.4° | 120.0° |
| C7 | N | H8 | 116.3° | 120.0° |
| N | C6 | C5 | 114.5° | 120.0° |
| N | C6 | O | 123.6° | 120.0° |
| C6 | N | H8 | 116.3° | 120.0° |
| C5 | C6 | O | 121.9° | 120.0° |
| C6 | C5 | C4 | 113.8° | 109.5° |
| C6 | C5 | H1 | 108.4° | 109.5° |
| C6 | C5 | H2 | 108.4° | 109.5° |
| C5 | C4 | C16 | 120.9° | 120.0° |
| C5 | C4 | C3 | 121.3° | 120.0° |
| C4 | C5 | H1 | 108.4° | 109.4° |
| C4 | C5 | H2 | 108.4° | 109.5° |
| C16 | C4 | C3 | 117.6° | 119.9° |
| C4 | C16 | C | 118.8° | 120.0° |
| C4 | C16 | H7 | 120.6° | 119.9° |
| C4 | C3 | F1 | 117.9° | 120.0° |
| C4 | C3 | C2 | 123.3° | 120.0° |
| C16 | C | F | 118.0° | 120.0° |
| C16 | C | C1 | 123.3° | 120.0° |
| C | C16 | H7 | 120.6° | 120.0° |
| F1 | C3 | C2 | 118.7° | 120.0° |
| C3 | C2 | C1 | 118.7° | 120.0° |
| C3 | C2 | H5 | 120.6° | 120.0° |
| F | C | C1 | 118.5° | 120.0° |
| C | C1 | C2 | 118.2° | 120.0° |
| C | C1 | H6 | 120.9° | 120.0° |
| C1 | C2 | H5 | 120.6° | 120.0° |
| C2 | C1 | H6 | 120.9° | 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 | H11 | 180.0° | 179.9° |
| C11 | C12 | C13 | H10 | 180.0° | 179.9° |
| C12 | C11 | C10 | C9 | 178.6° | 180.0° |
| C12 | C11 | C10 | C15 | 0.3° | 0.0° |
| C11 | C12 | C13 | C14 | 0.1° | 0.0° |
| C11 | C12 | C13 | H4 | 179.9° | 180.0° |
| C10 | C11 | C12 | C13 | 0.0° | 0.0° |
| C11 | C10 | C9 | C15 | 178.4° | 180.0° |
| C11 | C10 | C9 | N1 | 178.0° | 180.0° |
| C11 | C10 | C15 | C14 | 0.3° | 0.0° |
| C11 | C10 | C15 | C7 | 178.0° | 180.0° |
| C10 | C11 | C12 | H10 | 180.0° | 179.9° |
| C11 | C10 | C9 | H12 | 2.0° | 0.0° |
| C12 | C13 | C14 | H4 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.1° | 0.0° |
| C12 | C13 | C14 | H9 | 180.0° | 180.0° |
| C13 | C12 | C11 | H11 | 179.9° | 180.0° |
| C10 | C9 | N1 | H12 | 180.0° | 180.0° |
| C10 | C9 | N1 | C8 | 0.2° | 0.0° |
| C9 | C10 | C15 | C14 | 178.8° | 180.0° |
| C9 | C10 | C15 | C7 | 0.5° | 0.1° |
| C9 | C10 | C11 | H11 | 1.3° | 0.1° |
| N1 | C9 | C10 | C15 | 0.4° | 0.0° |
| C9 | N1 | C8 | C7 | 0.2° | 0.1° |
| C9 | N1 | C8 | H3 | 179.8° | 180.0° |
| C10 | C15 | C14 | C13 | 0.2° | 0.0° |
| C10 | C15 | C14 | C7 | 178.2° | 179.9° |
| C10 | C15 | C7 | C8 | 0.5° | 0.0° |
| C10 | C15 | C7 | N | 175.4° | 180.0° |
| C10 | C15 | C14 | H9 | 179.8° | 180.0° |
| C15 | C10 | C11 | H11 | 179.7° | 180.0° |
| C15 | C10 | C9 | H12 | 179.7° | 180.0° |
| N1 | C8 | C7 | C15 | 0.4° | 0.0° |
| N1 | C8 | C7 | H3 | 180.0° | 179.9° |
| N1 | C8 | C7 | N | 175.3° | 179.9° |
| C8 | N1 | C9 | H12 | 179.8° | 180.0° |
| C13 | C14 | C15 | H9 | 180.0° | 180.0° |
| C13 | C14 | C15 | C7 | 178.0° | 180.0° |
| C14 | C13 | C12 | H10 | 179.9° | 179.9° |
| C14 | C15 | C7 | C8 | 178.7° | 180.0° |
| C14 | C15 | C7 | N | 2.8° | 0.1° |
| C15 | C14 | C13 | H4 | 179.9° | 180.0° |
| C15 | C7 | C8 | N | 175.7° | 179.9° |
| C15 | C7 | N | C6 | 101.2° | 145.4° |
| C15 | C7 | C8 | H3 | 179.6° | 179.9° |
| C15 | C7 | N | H8 | 78.8° | 34.5° |
| C7 | C15 | C14 | H9 | 2.0° | 0.1° |
| C8 | C7 | N | C6 | 74.5° | 34.6° |
| C8 | C7 | N | H8 | 105.5° | 145.4° |
| C7 | N | C6 | H8 | 180.0° | 180.0° |
| C7 | N | C6 | C5 | 173.8° | 175.6° |
| C7 | N | C6 | O | 5.4° | 4.5° |
| N | C7 | C8 | H3 | 4.7° | 0.0° |
| N | C6 | C5 | O | 179.2° | 179.9° |
| N | C6 | C5 | C4 | 167.3° | 179.9° |
| N | C6 | C5 | H1 | 72.1° | 60.0° |
| N | C6 | C5 | H2 | 46.7° | 60.1° |
| C6 | C5 | C4 | H1 | 120.6° | 120.0° |
| C6 | C5 | C4 | H2 | 120.6° | 120.0° |
| C6 | C5 | C4 | C16 | 93.2° | 100.0° |
| C6 | C5 | C4 | C3 | 80.2° | 79.7° |
| C6 | C5 | H1 | H2 | 118.0° | 120.0° |
| C5 | C6 | N | H8 | 6.2° | 4.4° |
| O | C6 | C5 | C4 | 11.9° | 0.0° |
| O | C6 | C5 | H1 | 108.7° | 119.9° |
| O | C6 | C5 | H2 | 132.6° | 120.0° |
| O | C6 | N | H8 | 174.6° | 175.5° |
| C5 | C4 | C16 | C3 | 173.7° | 179.7° |
| C5 | C4 | C16 | C | 173.5° | 179.7° |
| C5 | C4 | C3 | F1 | 2.2° | 0.3° |
| C5 | C4 | C3 | C2 | 175.2° | 179.7° |
| C4 | C5 | H1 | H2 | 118.1° | 120.0° |
| C5 | C4 | C16 | H7 | 6.5° | 0.3° |
| C4 | C16 | C | H7 | 180.0° | 180.0° |
| C16 | C4 | C3 | F1 | 175.8° | 180.0° |
| C16 | C4 | C3 | C2 | 1.6° | 0.1° |
| C4 | C16 | C | F | 173.7° | 180.0° |
| C4 | C16 | C | C1 | 2.0° | 0.1° |
| C16 | C4 | C5 | H1 | 146.2° | 140.0° |
| C16 | C4 | C5 | H2 | 27.4° | 20.0° |
| C3 | C4 | C16 | C | 0.2° | 0.1° |
| C4 | C3 | F1 | C2 | 177.5° | 180.0° |
| C4 | C3 | C2 | C1 | 1.5° | 0.1° |
| C3 | C4 | C5 | H1 | 40.4° | 40.3° |
| C3 | C4 | C5 | H2 | 159.1° | 160.3° |
| C4 | C3 | C2 | H5 | 178.5° | 180.0° |
| C3 | C4 | C16 | H7 | 179.8° | 180.0° |
| C16 | C | F | C1 | 175.9° | 180.0° |
| C16 | C | C1 | C2 | 2.1° | 0.1° |
| C16 | C | C1 | H6 | 177.9° | 180.0° |
| F1 | C3 | C2 | C1 | 175.9° | 180.0° |
| F1 | C3 | C2 | H5 | 4.1° | 0.0° |
| C3 | C2 | C1 | C | 0.4° | 0.1° |
| C3 | C2 | C1 | H5 | 180.0° | 180.0° |
| C3 | C2 | C1 | H6 | 179.7° | 180.0° |
| F | C | C1 | C2 | 173.5° | 180.0° |
| F | C | C1 | H6 | 6.4° | 0.0° |
| F | C | C16 | H7 | 6.3° | 0.0° |
| C | C1 | C2 | H6 | 180.0° | 179.9° |
| C | C1 | C2 | H5 | 179.6° | 180.0° |
| C1 | C | C16 | H7 | 177.9° | 180.0° |
| H4 | C13 | C14 | H9 | 0.1° | 0.0° |
| H4 | C13 | C12 | H10 | 0.1° | 0.1° |
| H5 | C2 | C1 | H6 | 0.3° | 0.0° |
| H10 | C12 | C11 | H11 | 0.1° | 0.1° |
