KQS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F | C16 | sing | 1.35Å | 1.34Å | |
| C16 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C11 | doub | 1.38Å | 1.51Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.41Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.41Å | Aromatic |
| C11 | C10 | sing | 1.51Å | 1.51Å | |
| C10 | C17 | sing | 1.53Å | 1.53Å | |
| C10 | C9 | sing | 1.53Å | 1.52Å | |
| C9 | C8 | sing | 1.51Å | 1.52Å | |
| C8 | O1 | doub | 1.21Å | 1.20Å | |
| C8 | N2 | sing | 1.35Å | 1.34Å | |
| N2 | C7 | sing | 1.47Å | 1.46Å | |
| C7 | C3 | sing | 1.51Å | 1.52Å | |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
| C2 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.38Å | Aromatic |
| C6 | C1 | sing | 1.40Å | 1.49Å | Aromatic |
| C6 | N1 | sing | 1.39Å | 1.36Å | |
| C1 | N | sing | 1.39Å | 1.35Å | |
| N | C | sing | 1.35Å | 1.33Å | |
| N1 | C | sing | 1.35Å | 1.36Å | |
| C | O | doub | 1.22Å | 1.27Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C17 | H173 | sing | 1.09Å | 1.10Å | |
| C9 | H91C | sing | 1.09Å | 1.10Å | |
| C9 | H92C | sing | 1.09Å | 1.10Å | |
| N2 | H2 | sing | 0.97Å | 1.00Å | |
| C7 | H71C | sing | 1.09Å | 1.10Å | |
| C7 | H72C | sing | 1.09Å | 1.10Å | |
| C2 | HA | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N | H | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F | C16 | C15 | 117.8° | 120.0° |
| F | C16 | C11 | 122.0° | 120.0° |
| C15 | C16 | C11 | 120.3° | 120.0° |
| C16 | C15 | C14 | 120.8° | 120.0° |
| C16 | C15 | H15 | 119.6° | 120.0° |
| C16 | C11 | C12 | 116.1° | 120.0° |
| C16 | C11 | C10 | 121.7° | 120.0° |
| C15 | C14 | C13 | 120.1° | 120.0° |
| C14 | C15 | H15 | 119.6° | 120.0° |
| C15 | C14 | H14 | 119.9° | 120.0° |
| C14 | C13 | C12 | 121.8° | 120.1° |
| C13 | C14 | H14 | 120.0° | 120.0° |
| C14 | C13 | H13 | 119.1° | 120.0° |
| C13 | C12 | C11 | 120.9° | 120.0° |
| C12 | C13 | H13 | 119.2° | 120.0° |
| C13 | C12 | H12 | 119.6° | 120.0° |
| C12 | C11 | C10 | 122.2° | 120.0° |
| C11 | C12 | H12 | 119.5° | 120.0° |
| C11 | C10 | C17 | 111.8° | 109.5° |
| C11 | C10 | C9 | 109.6° | 109.5° |
| C11 | C10 | H10 | 107.6° | 109.5° |
| C17 | C10 | C9 | 112.7° | 109.5° |
| C17 | C10 | H10 | 107.3° | 109.5° |
| C10 | C17 | H171 | 109.5° | 109.5° |
| C10 | C17 | H172 | 109.5° | 109.5° |
| C10 | C17 | H173 | 109.5° | 109.5° |
| C10 | C9 | C8 | 114.4° | 109.5° |
| C9 | C10 | H10 | 107.5° | 109.4° |
| C10 | C9 | H91C | 108.2° | 109.5° |
| C10 | C9 | H92C | 108.2° | 109.4° |
| C9 | C8 | O1 | 119.0° | 120.1° |
| C9 | C8 | N2 | 118.9° | 120.0° |
| C8 | C9 | H91C | 108.2° | 109.5° |
| C8 | C9 | H92C | 108.3° | 109.5° |
| O1 | C8 | N2 | 122.1° | 120.0° |
| C8 | N2 | C7 | 125.9° | 120.0° |
| C8 | N2 | H2 | 117.0° | 120.0° |
| N2 | C7 | C3 | 110.1° | 109.5° |
| C7 | N2 | H2 | 117.0° | 120.0° |
| N2 | C7 | H71C | 109.3° | 109.5° |
| N2 | C7 | H72C | 109.3° | 109.4° |
| C7 | C3 | C2 | 117.8° | 119.9° |
| C7 | C3 | C4 | 122.2° | 119.9° |
| C3 | C7 | H71C | 109.3° | 109.5° |
| C3 | C7 | H72C | 109.3° | 109.4° |
| C2 | C3 | C4 | 119.9° | 120.3° |
| C3 | C2 | C1 | 120.0° | 119.9° |
| C3 | C2 | HA | 120.0° | 120.1° |
| C3 | C4 | C5 | 121.8° | 120.3° |
| C3 | C4 | H4 | 119.1° | 119.8° |
| C2 | C1 | C6 | 119.8° | 119.9° |
| C2 | C1 | N | 132.2° | 133.4° |
| C1 | C2 | HA | 120.0° | 120.1° |
| C4 | C5 | C6 | 119.6° | 119.9° |
| C5 | C4 | H4 | 119.1° | 119.9° |
| C4 | C5 | H5 | 120.2° | 120.0° |
| C5 | C6 | C1 | 118.8° | 119.9° |
| C5 | C6 | N1 | 134.0° | 133.4° |
| C6 | C5 | H5 | 120.2° | 120.1° |
| C1 | C6 | N1 | 107.2° | 106.8° |
| C6 | C1 | N | 108.0° | 106.8° |
| C6 | N1 | C | 103.2° | 108.4° |
| C6 | N1 | H1 | 128.4° | 125.8° |
| C1 | N | C | 103.8° | 108.4° |
| C1 | N | H | 128.1° | 125.7° |
| N | C | N1 | 117.8° | 109.7° |
| N | C | O | 119.1° | 125.1° |
| C | N | H | 128.1° | 125.9° |
| N1 | C | O | 123.1° | 125.2° |
| C | N1 | H1 | 128.4° | 125.8° |
| H171 | C17 | H172 | 109.5° | 109.5° |
| H171 | C17 | H173 | 109.5° | 109.5° |
| H172 | C17 | H173 | 109.5° | 109.5° |
| H91C | C9 | H92C | 109.4° | 109.4° |
| H71C | C7 | H72C | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F | C16 | C15 | C11 | 179.9° | 179.7° |
| F | C16 | C15 | C14 | 179.7° | 180.0° |
| F | C16 | C11 | C12 | 179.8° | 179.7° |
| F | C16 | C11 | C10 | 0.2° | 0.0° |
| F | C16 | C15 | H15 | 0.3° | 0.1° |
| C16 | C15 | C14 | H15 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 0.2° | 0.1° |
| C15 | C16 | C11 | C12 | 0.3° | 0.5° |
| C15 | C16 | C11 | C10 | 179.7° | 179.8° |
| C16 | C15 | C14 | H14 | 179.7° | 180.0° |
| C11 | C16 | C15 | C14 | 0.2° | 0.2° |
| C16 | C11 | C12 | C13 | 1.2° | 0.5° |
| C16 | C11 | C12 | C10 | 179.9° | 179.7° |
| C16 | C11 | C10 | C17 | 119.6° | 120.0° |
| C16 | C11 | C10 | C9 | 114.6° | 120.0° |
| C11 | C16 | C15 | H15 | 179.8° | 179.8° |
| C16 | C11 | C12 | H12 | 178.8° | 179.7° |
| C16 | C11 | C10 | H10 | 2.0° | 0.0° |
| C15 | C14 | C13 | H14 | 180.0° | 179.9° |
| C15 | C14 | C13 | C12 | 1.2° | 0.1° |
| C15 | C14 | C13 | H13 | 178.8° | 179.9° |
| C14 | C13 | C12 | H13 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 1.7° | 0.2° |
| C13 | C14 | C15 | H15 | 179.7° | 179.9° |
| C14 | C13 | C12 | H12 | 178.3° | 180.0° |
| C13 | C12 | C11 | H12 | 180.0° | 179.8° |
| C13 | C12 | C11 | C10 | 178.8° | 179.8° |
| C12 | C13 | C14 | H14 | 178.8° | 180.0° |
| C12 | C11 | C10 | C17 | 60.3° | 59.7° |
| C12 | C11 | C10 | C9 | 65.4° | 60.3° |
| C11 | C12 | C13 | H13 | 178.3° | 179.8° |
| C12 | C11 | C10 | H10 | 178.0° | 179.7° |
| C11 | C10 | C17 | C9 | 124.0° | 120.0° |
| C11 | C10 | C17 | H10 | 117.8° | 120.1° |
| C11 | C10 | C9 | H10 | 116.7° | 120.0° |
| C11 | C10 | C9 | C8 | 156.2° | 175.0° |
| C10 | C11 | C12 | H12 | 1.3° | 0.0° |
| C11 | C10 | C17 | H171 | 180.0° | 60.0° |
| C11 | C10 | C17 | H172 | 60.0° | 180.0° |
| C11 | C10 | C17 | H173 | 60.0° | 60.0° |
| C11 | C10 | C9 | H91C | 83.0° | 65.0° |
| C11 | C10 | C9 | H92C | 35.5° | 55.0° |
| C17 | C10 | C9 | H10 | 118.0° | 120.0° |
| C17 | C10 | C9 | C8 | 78.5° | 65.0° |
| C10 | C17 | H171 | H172 | 120.0° | 120.0° |
| C10 | C17 | H171 | H173 | 120.0° | 120.0° |
| C10 | C17 | H172 | H173 | 120.0° | 120.0° |
| C17 | C10 | C9 | H91C | 42.2° | 55.0° |
| C17 | C10 | C9 | H92C | 160.7° | 175.0° |
| C10 | C9 | C8 | H91C | 120.7° | 120.0° |
| C10 | C9 | C8 | H92C | 120.7° | 120.0° |
| C10 | C9 | C8 | O1 | 65.0° | 0.0° |
| C10 | C9 | C8 | N2 | 117.7° | 180.0° |
| C9 | C10 | C17 | H171 | 56.0° | 60.0° |
| C9 | C10 | C17 | H172 | 176.0° | 59.9° |
| C9 | C10 | C17 | H173 | 64.0° | 180.0° |
| C10 | C9 | H91C | H92C | 117.7° | 120.0° |
| C9 | C8 | O1 | N2 | 177.2° | 180.0° |
| C9 | C8 | N2 | C7 | 179.8° | 180.0° |
| C8 | C9 | C10 | H10 | 39.6° | 54.9° |
| C8 | C9 | H91C | H92C | 117.8° | 120.0° |
| C9 | C8 | N2 | H2 | 0.2° | 0.0° |
| O1 | C8 | N2 | C7 | 3.0° | 0.0° |
| O1 | C8 | C9 | H91C | 174.3° | 120.0° |
| O1 | C8 | C9 | H92C | 55.8° | 120.0° |
| O1 | C8 | N2 | H2 | 177.0° | 180.0° |
| C8 | N2 | C7 | H2 | 180.0° | 180.0° |
| C8 | N2 | C7 | C3 | 89.8° | 180.0° |
| N2 | C8 | C9 | H91C | 3.0° | 60.0° |
| N2 | C8 | C9 | H92C | 121.5° | 60.0° |
| C8 | N2 | C7 | H71C | 150.1° | 60.0° |
| C8 | N2 | C7 | H72C | 30.3° | 60.0° |
| N2 | C7 | C3 | H71C | 120.1° | 120.0° |
| N2 | C7 | C3 | H72C | 120.1° | 120.0° |
| N2 | C7 | C3 | C2 | 146.6° | 90.0° |
| N2 | C7 | C3 | C4 | 30.5° | 90.2° |
| N2 | C7 | H71C | H72C | 119.7° | 120.0° |
| C7 | C3 | C2 | C4 | 177.2° | 179.8° |
| C7 | C3 | C2 | C1 | 178.8° | 180.0° |
| C7 | C3 | C4 | C5 | 178.5° | 180.0° |
| C3 | C7 | N2 | H2 | 90.2° | 0.0° |
| C3 | C7 | H71C | H72C | 119.7° | 120.0° |
| C7 | C3 | C2 | HA | 1.1° | 0.0° |
| C7 | C3 | C4 | H4 | 1.5° | 0.1° |
| C3 | C2 | C1 | HA | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 1.4° | 0.2° |
| C3 | C2 | C1 | C6 | 0.8° | 0.1° |
| C3 | C2 | C1 | N | 178.3° | 180.0° |
| C2 | C3 | C7 | H71C | 93.3° | 30.1° |
| C2 | C3 | C7 | H72C | 26.5° | 150.1° |
| C2 | C3 | C4 | H4 | 178.6° | 179.7° |
| C4 | C3 | C2 | C1 | 1.6° | 0.3° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.4° | 0.1° |
| C4 | C3 | C7 | H71C | 89.6° | 149.7° |
| C4 | C3 | C7 | H72C | 150.6° | 29.7° |
| C4 | C3 | C2 | HA | 178.4° | 179.7° |
| C3 | C4 | C5 | H5 | 179.6° | 179.9° |
| C2 | C1 | C6 | C5 | 0.3° | 0.2° |
| C2 | C1 | C6 | N | 179.3° | 179.9° |
| C2 | C1 | C6 | N1 | 179.1° | 180.0° |
| C2 | C1 | N | C | 179.2° | 180.0° |
| C2 | C1 | N | H | 0.8° | 0.1° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 0.5° | 0.3° |
| C4 | C5 | C6 | N1 | 178.7° | 180.0° |
| C5 | C6 | C1 | N1 | 179.4° | 179.8° |
| C5 | C6 | C1 | N | 179.5° | 179.7° |
| C5 | C6 | N1 | C | 179.5° | 179.8° |
| C6 | C5 | C4 | H4 | 179.6° | 180.0° |
| C5 | C6 | N1 | H1 | 0.5° | 0.0° |
| C6 | C1 | N | C | 0.1° | 0.1° |
| C1 | C6 | N1 | C | 0.3° | 0.0° |
| C6 | C1 | C2 | HA | 179.2° | 179.9° |
| C1 | C6 | C5 | H5 | 179.5° | 179.7° |
| C1 | C6 | N1 | H1 | 179.7° | 179.8° |
| C6 | C1 | N | H | 179.9° | 180.0° |
| N1 | C6 | C1 | N | 0.2° | 0.1° |
| C6 | N1 | C | N | 0.4° | 0.1° |
| C6 | N1 | C | H1 | 180.0° | 179.8° |
| C6 | N1 | C | O | 178.6° | 180.0° |
| N1 | C6 | C5 | H5 | 1.3° | 0.0° |
| C1 | N | C | H | 180.0° | 179.9° |
| C1 | N | C | N1 | 0.3° | 0.1° |
| C1 | N | C | O | 178.7° | 180.0° |
| N | C1 | C2 | HA | 1.7° | 0.0° |
| N | C | N1 | O | 179.0° | 179.9° |
| N | C | N1 | H1 | 179.6° | 179.7° |
| N1 | C | N | H | 179.7° | 180.0° |
| O | C | N1 | H1 | 1.4° | 0.2° |
| O | C | N | H | 1.3° | 0.1° |
| H15 | C15 | C14 | H14 | 0.3° | 0.0° |
| H14 | C14 | C13 | H13 | 1.2° | 0.0° |
| H13 | C13 | C12 | H12 | 1.7° | 0.0° |
| H10 | C10 | C17 | H171 | 62.2° | 179.9° |
| H10 | C10 | C17 | H172 | 57.8° | 60.0° |
| H10 | C10 | C17 | H173 | 177.8° | 60.1° |
| H10 | C10 | C9 | H91C | 160.3° | 175.0° |
| H10 | C10 | C9 | H92C | 81.2° | 65.0° |
| H171 | C17 | H172 | H173 | 120.0° | 120.0° |
| H2 | N2 | C7 | H71C | 29.9° | 120.1° |
| H2 | N2 | C7 | H72C | 149.7° | 119.9° |
| H4 | C4 | C5 | H5 | 0.4° | 0.0° |
