NXQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F | C4 | sing | 0.00Å | 1.36Å | |
| C12 | C13 | doub | 0.00Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 0.00Å | 1.39Å | Aromatic |
| C4 | C3 | doub | 0.00Å | 1.37Å | Aromatic |
| C4 | C5 | sing | 0.00Å | 1.37Å | Aromatic |
| C3 | C2 | sing | 0.00Å | 1.38Å | Aromatic |
| O3 | C8 | doub | 0.00Å | 1.21Å | |
| O2 | C8 | sing | 0.00Å | 1.31Å | |
| C13 | C14 | sing | 0.00Å | 1.38Å | Aromatic |
| C11 | C10 | doub | 0.00Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 0.00Å | 1.50Å | |
| C5 | C6 | doub | 0.00Å | 1.38Å | Aromatic |
| C2 | C1 | doub | 0.00Å | 1.39Å | Aromatic |
| O4 | S | sing | 0.00Å | 1.50Å | |
| C6 | C1 | sing | 0.00Å | 1.40Å | Aromatic |
| C6 | O1 | sing | 0.00Å | 1.37Å | |
| C1 | C | sing | 0.00Å | 1.50Å | |
| C14 | S | sing | 0.00Å | 1.79Å | |
| C14 | C16 | doub | 0.00Å | 1.38Å | Aromatic |
| C7 | O1 | sing | 0.00Å | 1.42Å | |
| C10 | C16 | sing | 0.00Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 0.00Å | 1.51Å | |
| N | C | sing | 0.00Å | 1.33Å | |
| N | C9 | sing | 0.00Å | 1.26Å | |
| S | C15 | sing | 0.00Å | 1.75Å | |
| C | O | doub | 0.00Å | 1.23Å | |
| C2 | H1 | sing | 0.00Å | 1.08Å | |
| C3 | H2 | sing | 0.00Å | 1.08Å | |
| C7 | H3 | sing | 0.00Å | 1.10Å | |
| C7 | H4 | sing | 0.00Å | 1.10Å | |
| C9 | H5 | sing | 0.00Å | 1.10Å | |
| C9 | H6 | sing | 0.00Å | 1.10Å | |
| C11 | H7 | sing | 0.00Å | 1.08Å | |
| C12 | H8 | sing | 0.00Å | 1.08Å | |
| C16 | H9 | sing | 0.00Å | 1.08Å | |
| N | H10 | sing | 0.00Å | 1.00Å | |
| C13 | H11 | sing | 0.00Å | 1.08Å | |
| C15 | H12 | sing | 0.00Å | 1.10Å | |
| C15 | H13 | sing | 0.00Å | 1.10Å | |
| C15 | H14 | sing | 0.00Å | 1.10Å | |
| C5 | H15 | sing | 0.00Å | 1.08Å | |
| O2 | H16 | sing | 0.00Å | 0.95Å | |
| O4 | H17 | sing | 0.00Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F | C4 | C3 | 118.5° | 90.0° |
| F | C4 | C5 | 118.1° | 90.0° |
| C13 | C12 | C11 | 120.4° | 90.0° |
| C12 | C13 | C14 | 118.7° | 90.0° |
| C13 | C12 | H8 | 119.8° | 90.0° |
| C12 | C13 | H11 | 120.7° | 90.0° |
| C12 | C11 | C10 | 120.8° | 90.0° |
| C12 | C11 | H7 | 119.6° | 90.0° |
| C11 | C12 | H8 | 119.8° | 90.0° |
| C3 | C4 | C5 | 123.5° | 90.0° |
| C4 | C3 | C2 | 118.3° | 90.0° |
| C4 | C3 | H2 | 120.9° | 90.0° |
| C4 | C5 | C6 | 117.3° | 90.0° |
| C4 | C5 | H15 | 121.3° | 90.0° |
| C3 | C2 | C1 | 121.1° | 90.0° |
| C3 | C2 | H1 | 119.4° | 90.0° |
| C2 | C3 | H2 | 120.9° | 90.0° |
| O3 | C8 | O2 | 123.8° | 90.0° |
| O3 | C8 | C7 | 123.4° | 90.0° |
| O2 | C8 | C7 | 112.8° | 90.0° |
| C8 | O2 | H16 | 109.5° | 90.0° |
| C13 | C14 | S | 119.6° | 90.0° |
| C13 | C14 | C16 | 121.2° | 90.0° |
| C14 | C13 | H11 | 120.6° | 90.0° |
| C11 | C10 | C16 | 118.4° | 90.0° |
| C11 | C10 | C9 | 121.8° | 90.0° |
| C10 | C11 | H7 | 119.6° | 90.0° |
| C8 | C7 | O1 | 108.9° | 90.0° |
| C8 | C7 | H3 | 109.6° | 90.0° |
| C8 | C7 | H4 | 109.6° | 90.0° |
| C5 | C6 | C1 | 121.9° | 90.0° |
| C5 | C6 | O1 | 122.2° | 90.0° |
| C6 | C5 | H15 | 121.3° | 90.0° |
| C2 | C1 | C6 | 117.9° | 90.0° |
| C2 | C1 | C | 117.0° | 90.0° |
| C1 | C2 | H1 | 119.5° | 90.0° |
| O4 | S | C14 | 103.0° | 90.0° |
| O4 | S | C15 | 105.4° | 90.0° |
| S | O4 | H17 | 109.5° | 90.0° |
| C1 | C6 | O1 | 116.0° | 90.0° |
| C6 | C1 | C | 125.1° | 90.0° |
| C6 | O1 | C7 | 117.0° | 90.0° |
| C1 | C | N | 117.1° | 90.0° |
| C1 | C | O | 120.6° | 90.0° |
| S | C14 | C16 | 119.2° | 90.0° |
| C14 | S | C15 | 102.4° | 90.0° |
| C14 | C16 | C10 | 120.4° | 90.0° |
| C14 | C16 | H9 | 119.8° | 90.0° |
| O1 | C7 | H3 | 109.6° | 90.0° |
| O1 | C7 | H4 | 109.6° | 90.0° |
| C16 | C10 | C9 | 119.8° | 90.0° |
| C10 | C16 | H9 | 119.8° | 90.0° |
| C10 | C9 | N | 99.0° | 90.0° |
| C10 | C9 | H5 | 112.0° | 90.0° |
| C10 | C9 | H6 | 112.0° | 90.0° |
| C | N | C9 | 127.9° | 90.0° |
| N | C | O | 122.2° | 90.0° |
| C | N | H10 | 116.1° | 90.0° |
| N | C9 | H5 | 112.0° | 90.0° |
| N | C9 | H6 | 112.0° | 90.0° |
| C9 | N | H10 | 116.1° | 90.0° |
| S | C15 | H12 | 109.5° | 90.0° |
| S | C15 | H13 | 109.5° | 90.0° |
| S | C15 | H14 | 109.5° | 90.0° |
| H3 | C7 | H4 | 109.5° | 90.0° |
| H5 | C9 | H6 | 109.4° | 90.0° |
| H12 | C15 | H13 | 109.5° | 90.0° |
| H12 | C15 | H14 | 109.5° | 90.0° |
| H13 | C15 | H14 | 109.5° | 90.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F | C4 | C3 | C5 | 179.9° | 90.0° |
| F | C4 | C3 | C2 | 179.8° | 90.0° |
| F | C4 | C5 | C6 | 179.7° | 90.0° |
| F | C4 | C3 | H2 | 0.2° | 90.0° |
| F | C4 | C5 | H15 | 0.3° | 90.0° |
| C13 | C12 | C11 | H8 | 180.0° | 90.0° |
| C12 | C13 | C14 | H11 | 180.0° | 90.0° |
| C13 | C12 | C11 | C10 | 0.5° | 90.0° |
| C12 | C13 | C14 | S | 178.6° | 90.0° |
| C12 | C13 | C14 | C16 | 0.1° | 90.0° |
| C13 | C12 | C11 | H7 | 179.5° | 90.0° |
| C11 | C12 | C13 | C14 | 0.4° | 90.0° |
| C12 | C11 | C10 | H7 | 180.0° | 90.0° |
| C12 | C11 | C10 | C16 | 0.1° | 90.0° |
| C12 | C11 | C10 | C9 | 180.0° | 90.0° |
| C11 | C12 | C13 | H11 | 179.6° | 90.0° |
| C4 | C3 | C2 | H2 | 180.0° | 90.0° |
| C3 | C4 | C5 | C6 | 0.2° | 90.0° |
| C4 | C3 | C2 | C1 | 0.1° | 90.0° |
| C4 | C3 | C2 | H1 | 179.9° | 90.0° |
| C3 | C4 | C5 | H15 | 179.8° | 90.0° |
| C5 | C4 | C3 | C2 | 0.1° | 90.0° |
| C4 | C5 | C6 | H15 | 180.0° | 90.0° |
| C4 | C5 | C6 | C1 | 0.1° | 90.0° |
| C4 | C5 | C6 | O1 | 180.0° | 90.0° |
| C5 | C4 | C3 | H2 | 179.9° | 90.0° |
| C3 | C2 | C1 | H1 | 180.0° | 90.0° |
| C3 | C2 | C1 | C6 | 0.2° | 90.0° |
| C3 | C2 | C1 | C | 179.3° | 90.0° |
| O3 | C8 | O2 | C7 | 178.6° | 90.0° |
| O3 | C8 | C7 | O1 | 176.8° | 90.0° |
| O3 | C8 | C7 | H3 | 63.3° | 90.0° |
| O3 | C8 | C7 | H4 | 56.9° | 90.0° |
| O3 | C8 | O2 | H16 | 0.0° | 90.0° |
| O2 | C8 | C7 | O1 | 1.9° | 90.0° |
| O2 | C8 | C7 | H3 | 118.0° | 90.0° |
| O2 | C8 | C7 | H4 | 121.8° | 90.0° |
| C13 | C14 | S | O4 | 48.4° | 90.0° |
| C13 | C14 | S | C16 | 178.5° | 90.0° |
| C13 | C14 | C16 | C10 | 0.5° | 90.0° |
| C13 | C14 | S | C15 | 157.7° | 90.0° |
| C14 | C13 | C12 | H8 | 179.6° | 90.0° |
| C13 | C14 | C16 | H9 | 179.5° | 90.0° |
| C11 | C10 | C16 | C14 | 0.4° | 90.0° |
| C11 | C10 | C16 | C9 | 179.9° | 90.0° |
| C11 | C10 | C9 | N | 11.4° | 90.0° |
| C11 | C10 | C9 | H5 | 129.7° | 90.0° |
| C11 | C10 | C9 | H6 | 106.8° | 90.0° |
| C10 | C11 | C12 | H8 | 179.5° | 90.0° |
| C11 | C10 | C16 | H9 | 179.6° | 90.0° |
| C8 | C7 | O1 | C6 | 80.2° | 90.0° |
| C8 | C7 | O1 | H3 | 119.9° | 90.0° |
| C8 | C7 | O1 | H4 | 119.9° | 90.0° |
| C8 | C7 | H3 | H4 | 120.3° | 90.0° |
| C7 | C8 | O2 | H16 | 178.6° | 90.0° |
| C5 | C6 | C1 | C2 | 0.1° | 90.0° |
| C5 | C6 | C1 | O1 | 179.9° | 90.0° |
| C5 | C6 | C1 | C | 179.3° | 90.0° |
| C5 | C6 | O1 | C7 | 18.9° | 90.0° |
| C2 | C1 | C6 | C | 179.5° | 90.0° |
| C2 | C1 | C6 | O1 | 179.8° | 90.0° |
| C2 | C1 | C | N | 131.1° | 90.0° |
| C2 | C1 | C | O | 49.4° | 90.0° |
| C1 | C2 | C3 | H2 | 179.9° | 90.0° |
| O4 | S | C14 | C15 | 109.3° | 90.0° |
| O4 | S | C14 | C16 | 130.1° | 90.0° |
| O4 | S | C15 | H12 | 180.0° | 90.0° |
| O4 | S | C15 | H13 | 60.0° | 90.0° |
| O4 | S | C15 | H14 | 60.0° | 90.0° |
| C1 | C6 | O1 | C7 | 161.0° | 90.0° |
| C6 | C1 | C | N | 49.4° | 90.0° |
| C6 | C1 | C | O | 130.0° | 90.0° |
| C6 | C1 | C2 | H1 | 179.8° | 90.0° |
| C1 | C6 | C5 | H15 | 179.9° | 90.0° |
| O1 | C6 | C1 | C | 0.7° | 90.0° |
| C6 | O1 | C7 | H3 | 159.9° | 90.0° |
| C6 | O1 | C7 | H4 | 39.7° | 90.0° |
| O1 | C6 | C5 | H15 | 0.0° | 90.0° |
| C1 | C | N | O | 179.5° | 90.0° |
| C1 | C | N | C9 | 163.6° | 90.0° |
| C | C1 | C2 | H1 | 0.7° | 90.0° |
| C1 | C | N | H10 | 16.4° | 90.0° |
| S | C14 | C16 | C10 | 179.0° | 90.0° |
| S | C14 | C16 | H9 | 1.0° | 90.0° |
| S | C14 | C13 | H11 | 1.4° | 90.0° |
| C14 | S | C15 | H12 | 72.6° | 90.0° |
| C14 | S | C15 | H13 | 167.4° | 90.0° |
| C14 | S | C15 | H14 | 47.5° | 90.0° |
| C14 | S | O4 | H17 | 180.0° | 90.0° |
| C14 | C16 | C10 | H9 | 180.0° | 90.0° |
| C14 | C16 | C10 | C9 | 179.5° | 90.0° |
| C16 | C14 | S | C15 | 20.9° | 90.0° |
| C16 | C14 | C13 | H11 | 179.9° | 90.0° |
| O1 | C7 | H3 | H4 | 120.3° | 90.0° |
| C16 | C10 | C9 | N | 168.4° | 90.0° |
| C16 | C10 | C9 | H5 | 50.1° | 90.0° |
| C16 | C10 | C9 | H6 | 73.3° | 90.0° |
| C16 | C10 | C11 | H7 | 179.9° | 90.0° |
| C10 | C9 | N | C | 113.2° | 90.0° |
| C10 | C9 | N | H5 | 118.3° | 90.0° |
| C10 | C9 | N | H6 | 118.3° | 90.0° |
| C10 | C9 | H5 | H6 | 124.9° | 90.0° |
| C9 | C10 | C11 | H7 | 0.0° | 90.0° |
| C9 | C10 | C16 | H9 | 0.5° | 90.0° |
| C10 | C9 | N | H10 | 66.8° | 90.0° |
| C | N | C9 | H10 | 180.0° | 90.0° |
| C | N | C9 | H5 | 5.1° | 90.0° |
| C | N | C9 | H6 | 128.5° | 90.0° |
| C9 | N | C | O | 15.8° | 90.0° |
| N | C9 | H5 | H6 | 124.9° | 90.0° |
| S | C15 | H12 | H13 | 120.0° | 90.0° |
| S | C15 | H12 | H14 | 120.0° | 90.0° |
| S | C15 | H13 | H14 | 120.0° | 90.0° |
| C15 | S | O4 | H17 | 73.1° | 90.0° |
| O | C | N | H10 | 164.2° | 90.0° |
| H1 | C2 | C3 | H2 | 0.1° | 90.0° |
| H5 | C9 | N | H10 | 174.9° | 90.0° |
| H6 | C9 | N | H10 | 51.5° | 90.0° |
| H7 | C11 | C12 | H8 | 0.5° | 90.0° |
| H8 | C12 | C13 | H11 | 0.4° | 90.0° |
| H12 | C15 | H13 | H14 | 120.0° | 90.0° |
