XXQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F3 | C19 | sing | 1.40Å | 1.31Å | |
| N3 | C10 | doub | 1.28Å | 1.29Å | Aromatic |
| N3 | C12 | sing | 1.35Å | 1.40Å | Aromatic |
| C9 | C10 | sing | 1.51Å | 1.51Å | |
| C9 | N1 | sing | 1.47Å | 1.46Å | |
| C16 | C12 | doub | 1.41Å | 1.40Å | Aromatic |
| C16 | C15 | sing | 1.36Å | 1.39Å | Aromatic |
| C19 | F1 | sing | 1.40Å | 1.38Å | |
| C19 | F2 | sing | 1.40Å | 1.29Å | |
| C19 | C15 | sing | 1.51Å | 1.49Å | |
| C10 | S1 | sing | 1.71Å | 1.75Å | Aromatic |
| C12 | C11 | sing | 1.40Å | 1.41Å | Aromatic |
| C15 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| N2 | N1 | sing | 1.40Å | 1.36Å | |
| N2 | C4 | doub | 1.30Å | 1.29Å | |
| N1 | C1 | sing | 1.35Å | 1.38Å | |
| C17 | C4 | sing | 1.51Å | 1.51Å | |
| C17 | C18 | sing | 1.51Å | 1.52Å | |
| C4 | C3 | sing | 1.46Å | 1.44Å | |
| C11 | S1 | sing | 1.76Å | 1.73Å | Aromatic |
| C11 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| O1 | C1 | doub | 1.22Å | 1.23Å | |
| C1 | C2 | sing | 1.47Å | 1.45Å | |
| C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | O2 | doub | 1.21Å | 1.22Å | |
| C18 | O3 | sing | 1.34Å | 1.27Å | |
| C3 | C2 | doub | 1.41Å | 1.41Å | Aromatic |
| C3 | N4 | sing | 1.33Å | 1.39Å | Aromatic |
| C2 | N5 | sing | 1.33Å | 1.38Å | Aromatic |
| N4 | C7 | doub | 1.32Å | 1.33Å | Aromatic |
| N5 | C6 | doub | 1.32Å | 1.31Å | Aromatic |
| C7 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| O3 | H1 | sing | 0.97Å | 0.95Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F3 | C19 | F1 | 98.1° | 109.5° |
| F3 | C19 | F2 | 111.3° | 109.5° |
| F3 | C19 | C15 | 114.1° | 109.5° |
| C10 | N3 | C12 | 111.4° | 117.9° |
| N3 | C10 | C9 | 124.5° | 124.3° |
| N3 | C10 | S1 | 114.3° | 111.6° |
| N3 | C12 | C16 | 124.5° | 129.7° |
| N3 | C12 | C11 | 115.0° | 111.8° |
| C10 | C9 | N1 | 108.5° | 109.5° |
| C9 | C10 | S1 | 120.7° | 124.2° |
| C10 | C9 | H91 | 109.7° | 109.5° |
| C10 | C9 | H92 | 109.7° | 109.5° |
| C9 | N1 | N2 | 112.5° | 119.1° |
| C9 | N1 | C1 | 120.9° | 119.2° |
| N1 | C9 | H91 | 109.7° | 109.4° |
| N1 | C9 | H92 | 109.7° | 109.5° |
| C12 | C16 | C15 | 118.1° | 120.4° |
| C16 | C12 | C11 | 120.4° | 118.5° |
| C12 | C16 | H16 | 120.9° | 119.8° |
| C16 | C15 | C19 | 118.6° | 119.6° |
| C16 | C15 | C14 | 120.3° | 120.8° |
| C15 | C16 | H16 | 121.0° | 119.8° |
| F1 | C19 | F2 | 107.7° | 109.5° |
| F1 | C19 | C15 | 110.2° | 109.5° |
| F2 | C19 | C15 | 114.1° | 109.4° |
| C19 | C15 | C14 | 120.8° | 119.6° |
| C10 | S1 | C11 | 90.3° | 90.8° |
| C12 | C11 | S1 | 108.3° | 108.0° |
| C12 | C11 | C13 | 120.9° | 120.2° |
| C15 | C14 | C13 | 122.2° | 120.1° |
| C15 | C14 | H14 | 118.9° | 119.9° |
| N1 | N2 | C4 | 118.6° | 122.7° |
| N2 | N1 | C1 | 126.6° | 121.7° |
| N2 | C4 | C17 | 114.0° | 119.9° |
| N2 | C4 | C3 | 122.1° | 120.1° |
| N1 | C1 | O1 | 120.6° | 120.7° |
| N1 | C1 | C2 | 115.2° | 118.8° |
| C4 | C17 | C18 | 113.4° | 109.5° |
| C17 | C4 | C3 | 123.9° | 119.9° |
| C4 | C17 | H171 | 108.5° | 109.4° |
| C4 | C17 | H172 | 108.5° | 109.4° |
| C17 | C18 | O2 | 118.2° | 120.0° |
| C17 | C18 | O3 | 118.6° | 120.0° |
| C18 | C17 | H171 | 108.5° | 109.5° |
| C18 | C17 | H172 | 108.5° | 109.5° |
| C4 | C3 | C2 | 119.2° | 118.5° |
| C4 | C3 | N4 | 120.3° | 121.7° |
| S1 | C11 | C13 | 130.6° | 131.8° |
| C11 | C13 | C14 | 118.0° | 120.0° |
| C11 | C13 | H13 | 121.0° | 120.0° |
| O1 | C1 | C2 | 124.1° | 120.6° |
| C1 | C2 | C3 | 118.2° | 118.2° |
| C1 | C2 | N5 | 121.0° | 121.9° |
| C13 | C14 | H14 | 118.9° | 120.0° |
| C14 | C13 | H13 | 121.0° | 120.0° |
| O2 | C18 | O3 | 123.2° | 120.0° |
| C18 | O3 | H1 | 109.5° | 117.0° |
| C2 | C3 | N4 | 120.5° | 119.7° |
| C3 | C2 | N5 | 120.8° | 119.9° |
| C3 | N4 | C7 | 117.0° | 119.5° |
| C2 | N5 | C6 | 116.7° | 119.6° |
| N4 | C7 | C6 | 121.4° | 120.7° |
| N4 | C7 | H7 | 119.3° | 119.7° |
| N5 | C6 | C7 | 123.4° | 120.6° |
| N5 | C6 | H6 | 118.3° | 119.7° |
| C6 | C7 | H7 | 119.3° | 119.7° |
| C7 | C6 | H6 | 118.3° | 119.7° |
| H91 | C9 | H92 | 109.5° | 109.4° |
| H171 | C17 | H172 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F3 | C19 | C15 | C16 | 13.6° | 179.7° |
| F3 | C19 | F1 | F2 | 115.5° | 120.0° |
| F3 | C19 | F1 | C15 | 119.5° | 120.0° |
| F3 | C19 | F2 | C15 | 130.9° | 120.0° |
| F3 | C19 | C15 | C14 | 160.1° | 0.0° |
| N3 | C10 | C9 | S1 | 171.2° | 180.0° |
| N3 | C10 | C9 | N1 | 161.5° | 90.0° |
| C10 | N3 | C12 | C16 | 175.4° | 180.0° |
| C10 | N3 | C12 | C11 | 2.3° | 0.0° |
| N3 | C10 | S1 | C11 | 7.8° | 0.0° |
| N3 | C10 | C9 | H91 | 78.6° | 150.0° |
| N3 | C10 | C9 | H92 | 41.7° | 30.0° |
| C12 | N3 | C10 | C9 | 178.8° | 180.0° |
| N3 | C12 | C16 | C11 | 177.7° | 180.0° |
| N3 | C12 | C16 | C15 | 179.5° | 180.0° |
| C12 | N3 | C10 | S1 | 7.1° | 0.0° |
| N3 | C12 | C11 | S1 | 3.4° | 0.0° |
| N3 | C12 | C11 | C13 | 178.3° | 179.7° |
| N3 | C12 | C16 | H16 | 0.5° | 0.1° |
| C10 | C9 | N1 | H91 | 119.9° | 120.0° |
| C10 | C9 | N1 | H92 | 119.9° | 120.0° |
| C10 | C9 | N1 | N2 | 86.5° | 90.3° |
| C10 | C9 | N1 | C1 | 90.7° | 90.0° |
| C9 | C10 | S1 | C11 | 179.8° | 180.0° |
| C10 | C9 | H91 | H92 | 120.4° | 120.0° |
| N1 | C9 | C10 | S1 | 9.7° | 90.0° |
| C9 | N1 | N2 | C1 | 177.0° | 179.7° |
| C9 | N1 | N2 | C4 | 175.3° | 180.0° |
| C9 | N1 | C1 | O1 | 4.9° | 0.1° |
| C9 | N1 | C1 | C2 | 172.6° | 180.0° |
| N1 | C9 | H91 | H92 | 120.4° | 120.0° |
| C12 | C16 | C15 | H16 | 180.0° | 180.0° |
| C12 | C16 | C15 | C19 | 173.4° | 180.0° |
| C12 | C16 | C15 | C14 | 0.4° | 0.3° |
| C16 | C12 | C11 | S1 | 178.7° | 180.0° |
| C16 | C12 | C11 | C13 | 3.8° | 0.3° |
| C16 | C15 | C19 | F1 | 122.8° | 60.3° |
| C16 | C15 | C19 | F2 | 115.9° | 59.7° |
| C16 | C15 | C19 | C14 | 173.7° | 179.7° |
| C15 | C16 | C12 | C11 | 2.8° | 0.0° |
| C16 | C15 | C14 | C13 | 1.1° | 0.3° |
| C16 | C15 | C14 | H14 | 178.9° | 179.7° |
| F1 | C19 | F2 | C15 | 122.7° | 120.0° |
| F1 | C19 | C15 | C14 | 50.9° | 120.0° |
| F2 | C19 | C15 | C14 | 70.4° | 120.0° |
| C19 | C15 | C14 | C13 | 174.8° | 180.0° |
| C19 | C15 | C16 | H16 | 6.7° | 0.0° |
| C19 | C15 | C14 | H14 | 5.3° | 0.0° |
| C10 | S1 | C11 | C12 | 5.9° | 0.0° |
| C10 | S1 | C11 | C13 | 179.8° | 179.7° |
| S1 | C10 | C9 | H91 | 110.2° | 30.0° |
| S1 | C10 | C9 | H92 | 129.5° | 150.0° |
| C12 | C11 | S1 | C13 | 174.3° | 179.6° |
| C12 | C11 | C13 | C14 | 2.2° | 0.3° |
| C11 | C12 | C16 | H16 | 177.2° | 180.0° |
| C12 | C11 | C13 | H13 | 177.8° | 179.7° |
| C15 | C14 | C13 | C11 | 0.2° | 0.0° |
| C15 | C14 | C13 | H14 | 180.0° | 180.0° |
| C14 | C15 | C16 | H16 | 179.6° | 179.7° |
| C15 | C14 | C13 | H13 | 179.7° | 180.0° |
| N1 | N2 | C4 | C17 | 179.2° | 180.0° |
| N1 | N2 | C4 | C3 | 1.6° | 0.0° |
| N2 | N1 | C1 | O1 | 178.4° | 179.7° |
| N2 | N1 | C1 | C2 | 4.2° | 0.3° |
| N2 | N1 | C9 | H91 | 153.7° | 149.7° |
| N2 | N1 | C9 | H92 | 33.4° | 29.7° |
| C4 | N2 | N1 | C1 | 1.7° | 0.3° |
| N2 | C4 | C17 | C3 | 177.6° | 180.0° |
| N2 | C4 | C17 | C18 | 98.0° | 0.0° |
| N2 | C4 | C3 | C2 | 2.0° | 0.3° |
| N2 | C4 | C3 | N4 | 175.5° | 180.0° |
| N2 | C4 | C17 | H171 | 141.4° | 120.0° |
| N2 | C4 | C17 | H172 | 22.6° | 120.1° |
| N1 | C1 | O1 | C2 | 177.2° | 180.0° |
| N1 | C1 | C2 | C3 | 3.4° | 0.0° |
| N1 | C1 | C2 | N5 | 180.0° | 179.5° |
| C1 | N1 | C9 | H91 | 29.2° | 30.0° |
| C1 | N1 | C9 | H92 | 149.5° | 150.0° |
| C4 | C17 | C18 | H171 | 120.6° | 119.9° |
| C4 | C17 | C18 | H172 | 120.6° | 120.0° |
| C4 | C17 | C18 | O2 | 163.9° | 0.1° |
| C4 | C17 | C18 | O3 | 16.1° | 180.0° |
| C17 | C4 | C3 | C2 | 179.4° | 179.8° |
| C17 | C4 | C3 | N4 | 2.0° | 0.0° |
| C4 | C17 | H171 | H172 | 118.2° | 119.9° |
| C18 | C17 | C4 | C3 | 79.6° | 180.0° |
| C17 | C18 | O2 | O3 | 179.9° | 179.9° |
| C18 | C17 | H171 | H172 | 118.2° | 120.1° |
| C17 | C18 | O3 | H1 | 179.9° | 180.0° |
| C4 | C3 | C2 | C1 | 0.7° | 0.2° |
| C4 | C3 | C2 | N4 | 177.4° | 179.8° |
| C4 | C3 | C2 | N5 | 177.3° | 179.8° |
| C4 | C3 | N4 | C7 | 179.1° | 180.0° |
| C3 | C4 | C17 | H171 | 40.9° | 60.0° |
| C3 | C4 | C17 | H172 | 159.8° | 60.0° |
| S1 | C11 | C13 | C14 | 175.9° | 179.9° |
| S1 | C11 | C13 | H13 | 4.1° | 0.1° |
| C11 | C13 | C14 | H13 | 180.0° | 180.0° |
| C11 | C13 | C14 | H14 | 179.8° | 180.0° |
| O1 | C1 | C2 | C3 | 179.3° | 179.9° |
| O1 | C1 | C2 | N5 | 2.7° | 0.6° |
| C1 | C2 | C3 | N5 | 176.6° | 179.5° |
| C1 | C2 | C3 | N4 | 178.1° | 180.0° |
| C1 | C2 | N5 | C6 | 179.9° | 179.9° |
| O2 | C18 | C17 | H171 | 43.3° | 120.0° |
| O2 | C18 | C17 | H172 | 75.5° | 119.9° |
| O2 | C18 | O3 | H1 | 0.0° | 0.1° |
| O3 | C18 | C17 | H171 | 136.7° | 60.1° |
| O3 | C18 | C17 | H172 | 104.4° | 60.0° |
| C2 | C3 | N4 | C7 | 3.5° | 0.2° |
| C3 | C2 | N5 | C6 | 3.6° | 0.4° |
| N4 | C3 | C2 | N5 | 5.3° | 0.5° |
| C3 | N4 | C7 | C6 | 0.3° | 0.0° |
| C3 | N4 | C7 | H7 | 179.7° | 180.0° |
| C2 | N5 | C6 | C7 | 0.4° | 0.2° |
| C2 | N5 | C6 | H6 | 179.7° | 179.7° |
| N4 | C7 | C6 | N5 | 1.3° | 0.0° |
| N4 | C7 | C6 | H7 | 180.0° | 180.0° |
| N4 | C7 | C6 | H6 | 178.6° | 180.0° |
| N5 | C6 | C7 | H6 | 180.0° | 179.9° |
| N5 | C6 | C7 | H7 | 178.7° | 180.0° |
| H14 | C14 | C13 | H13 | 0.2° | 0.0° |
| H7 | C7 | C6 | H6 | 1.4° | 0.0° |
