ZKQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C1 | sing | 1.35Å | 1.36Å | |
| C1 | C2 | doub | 1.38Å | 1.37Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | N1 | sing | 1.40Å | 1.42Å | |
| N1 | C7 | sing | 1.35Å | 1.37Å | |
| C7 | O1 | doub | 1.22Å | 1.23Å | |
| C7 | N2 | sing | 1.35Å | 1.36Å | |
| N2 | C8 | sing | 1.47Å | 1.47Å | |
| C8 | C9 | sing | 1.53Å | 1.51Å | |
| C9 | N3 | sing | 1.47Å | 1.46Å | |
| N3 | C10 | sing | 1.47Å | 1.46Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| N3 | C12 | sing | 1.35Å | 1.35Å | |
| C12 | O2 | doub | 1.22Å | 1.23Å | |
| C12 | C13 | sing | 1.47Å | 1.46Å | |
| C13 | C14 | doub | 1.37Å | 1.36Å | Aromatic |
| C14 | C15 | sing | 1.40Å | 1.42Å | Aromatic |
| C15 | C16 | doub | 1.35Å | 1.36Å | Aromatic |
| C16 | O3 | sing | 1.34Å | 1.37Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| N2 | C11 | sing | 1.47Å | 1.47Å | |
| C13 | O3 | sing | 1.35Å | 1.37Å | Aromatic |
| N1 | H5 | sing | 0.97Å | 1.00Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C1 | C2 | 119.2° | 120.0° |
| F1 | C1 | C6 | 118.3° | 120.1° |
| C1 | C2 | C3 | 118.9° | 120.0° |
| C2 | C1 | C6 | 122.6° | 119.9° |
| C1 | C2 | H1 | 120.6° | 120.1° |
| C2 | C3 | C4 | 120.2° | 120.2° |
| C3 | C2 | H1 | 120.5° | 119.9° |
| C2 | C3 | H2 | 119.9° | 119.9° |
| C3 | C4 | C5 | 120.6° | 120.1° |
| C3 | C4 | H3 | 119.7° | 119.9° |
| C4 | C3 | H2 | 119.9° | 119.9° |
| C4 | C5 | C6 | 120.4° | 119.9° |
| C5 | C4 | H3 | 119.7° | 119.9° |
| C4 | C5 | H4 | 119.8° | 120.1° |
| C5 | C6 | N1 | 119.8° | 120.1° |
| C5 | C6 | C1 | 117.4° | 119.9° |
| C6 | C5 | H4 | 119.8° | 120.0° |
| C6 | N1 | C7 | 123.0° | 120.0° |
| N1 | C6 | C1 | 122.8° | 120.1° |
| C6 | N1 | H5 | 118.5° | 120.0° |
| N1 | C7 | O1 | 120.4° | 120.0° |
| N1 | C7 | N2 | 118.1° | 120.0° |
| C7 | N1 | H5 | 118.5° | 120.0° |
| O1 | C7 | N2 | 121.4° | 120.0° |
| C7 | N2 | C8 | 126.4° | 120.6° |
| C7 | N2 | C11 | 118.2° | 120.4° |
| N2 | C8 | C9 | 112.3° | 108.8° |
| C8 | N2 | C11 | 115.2° | 119.0° |
| N2 | C8 | H6 | 108.8° | 109.2° |
| N2 | C8 | H7 | 108.8° | 110.0° |
| C8 | C9 | N3 | 108.7° | 108.6° |
| C9 | C8 | H6 | 108.8° | 109.6° |
| C9 | C8 | H7 | 108.7° | 109.6° |
| C8 | C9 | H9 | 109.7° | 109.7° |
| C8 | C9 | H8 | 109.7° | 109.6° |
| C9 | N3 | C10 | 110.6° | 118.8° |
| C9 | N3 | C12 | 120.5° | 120.6° |
| N3 | C9 | H9 | 109.7° | 110.0° |
| N3 | C9 | H8 | 109.7° | 109.3° |
| N3 | C10 | C11 | 108.9° | 108.6° |
| C10 | N3 | C12 | 128.8° | 120.6° |
| N3 | C10 | H10 | 109.6° | 109.7° |
| N3 | C10 | H11 | 109.6° | 109.6° |
| C10 | C11 | N2 | 111.8° | 108.6° |
| C11 | C10 | H10 | 109.6° | 109.6° |
| C11 | C10 | H11 | 109.6° | 109.6° |
| C10 | C11 | H13 | 108.9° | 109.6° |
| C10 | C11 | H12 | 108.9° | 109.7° |
| N3 | C12 | O2 | 118.7° | 120.0° |
| N3 | C12 | C13 | 124.5° | 120.0° |
| O2 | C12 | C13 | 116.4° | 120.0° |
| C12 | C13 | C14 | 129.9° | 126.0° |
| C12 | C13 | O3 | 120.2° | 126.0° |
| C13 | C14 | C15 | 107.1° | 106.7° |
| C14 | C13 | O3 | 109.9° | 108.0° |
| C13 | C14 | H14 | 126.5° | 126.6° |
| C14 | C15 | C16 | 106.2° | 107.1° |
| C14 | C15 | H15 | 126.9° | 126.4° |
| C15 | C14 | H14 | 126.4° | 126.7° |
| C15 | C16 | O3 | 110.1° | 108.8° |
| C16 | C15 | H15 | 126.9° | 126.4° |
| C15 | C16 | H16 | 125.0° | 125.6° |
| C16 | O3 | C13 | 106.8° | 109.4° |
| O3 | C16 | H16 | 125.0° | 125.6° |
| N2 | C11 | H13 | 108.9° | 109.6° |
| N2 | C11 | H12 | 108.9° | 109.8° |
| H6 | C8 | H7 | 109.5° | 109.6° |
| H10 | C10 | H11 | 109.5° | 109.7° |
| H13 | C11 | H12 | 109.5° | 109.6° |
| H9 | C9 | H8 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C1 | C2 | C6 | 179.8° | 179.7° |
| F1 | C1 | C2 | C3 | 179.7° | 179.9° |
| F1 | C1 | C6 | C5 | 179.7° | 179.7° |
| F1 | C1 | C6 | N1 | 1.3° | 0.3° |
| F1 | C1 | C2 | H1 | 0.3° | 0.3° |
| C1 | C2 | C3 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | C4 | 0.6° | 0.5° |
| C2 | C1 | C6 | C5 | 0.5° | 0.0° |
| C2 | C1 | C6 | N1 | 178.9° | 180.0° |
| C1 | C2 | C3 | H2 | 179.5° | 180.0° |
| C2 | C3 | C4 | H2 | 180.0° | 179.5° |
| C2 | C3 | C4 | C5 | 0.6° | 0.5° |
| C3 | C2 | C1 | C6 | 0.0° | 0.2° |
| C2 | C3 | C4 | H3 | 179.4° | 179.7° |
| C3 | C4 | C5 | H3 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 0.0° | 0.3° |
| C3 | C4 | C5 | H4 | 180.0° | 179.7° |
| C4 | C3 | C2 | H1 | 179.4° | 179.7° |
| C4 | C5 | C6 | H4 | 180.0° | 180.0° |
| C4 | C5 | C6 | N1 | 179.0° | 180.0° |
| C4 | C5 | C6 | C1 | 0.5° | 0.0° |
| C5 | C4 | C3 | H2 | 179.5° | 180.0° |
| C5 | C6 | N1 | C1 | 178.4° | 180.0° |
| C5 | C6 | N1 | C7 | 102.9° | 22.4° |
| C5 | C6 | N1 | H5 | 77.1° | 157.9° |
| C6 | C5 | C4 | H3 | 179.9° | 180.0° |
| C6 | N1 | C7 | H5 | 180.0° | 179.7° |
| C6 | N1 | C7 | O1 | 12.2° | 2.9° |
| C6 | N1 | C7 | N2 | 165.9° | 177.1° |
| N1 | C6 | C5 | H4 | 1.0° | 0.0° |
| N1 | C7 | O1 | N2 | 178.0° | 180.0° |
| N1 | C7 | N2 | C8 | 6.6° | 174.9° |
| C7 | N1 | C6 | C1 | 75.5° | 157.7° |
| N1 | C7 | N2 | C11 | 168.4° | 4.5° |
| O1 | C7 | N2 | C8 | 175.3° | 5.1° |
| O1 | C7 | N2 | C11 | 9.7° | 175.5° |
| O1 | C7 | N1 | H5 | 167.8° | 177.4° |
| C7 | N2 | C8 | C11 | 175.1° | 179.5° |
| C7 | N2 | C8 | C9 | 138.3° | 124.8° |
| C7 | N2 | C11 | C10 | 138.0° | 124.6° |
| N2 | C7 | N1 | H5 | 14.1° | 2.6° |
| C7 | N2 | C8 | H6 | 101.2° | 115.6° |
| C7 | N2 | C8 | H7 | 17.9° | 4.7° |
| C7 | N2 | C11 | H13 | 101.6° | 4.9° |
| C7 | N2 | C11 | H12 | 17.7° | 115.5° |
| N2 | C8 | C9 | H6 | 120.4° | 119.4° |
| N2 | C8 | C9 | H7 | 120.4° | 120.4° |
| N2 | C8 | C9 | N3 | 53.4° | 49.0° |
| C8 | N2 | C11 | C10 | 46.5° | 54.8° |
| N2 | C8 | H6 | H7 | 118.7° | 120.6° |
| C8 | N2 | C11 | H13 | 73.9° | 174.6° |
| C8 | N2 | C11 | H12 | 166.8° | 65.0° |
| N2 | C8 | C9 | H9 | 173.3° | 169.2° |
| N2 | C8 | C9 | H8 | 66.5° | 70.3° |
| C8 | C9 | N3 | H9 | 119.9° | 120.0° |
| C8 | C9 | N3 | H8 | 119.9° | 119.5° |
| C8 | C9 | N3 | C10 | 63.4° | 55.2° |
| C8 | C9 | N3 | C12 | 114.0° | 125.1° |
| C9 | C8 | N2 | C11 | 46.5° | 54.7° |
| C9 | C8 | H6 | H7 | 118.7° | 120.3° |
| C8 | C9 | H9 | H8 | 120.4° | 120.4° |
| C9 | N3 | C10 | C12 | 177.1° | 179.7° |
| C9 | N3 | C10 | C11 | 63.7° | 55.5° |
| C9 | N3 | C12 | O2 | 14.2° | 172.0° |
| C9 | N3 | C12 | C13 | 158.6° | 8.1° |
| N3 | C9 | C8 | H6 | 67.0° | 70.4° |
| N3 | C9 | C8 | H7 | 173.8° | 169.4° |
| C9 | N3 | C10 | H10 | 176.4° | 64.3° |
| C9 | N3 | C10 | H11 | 56.2° | 175.2° |
| N3 | C9 | H9 | H8 | 120.4° | 120.2° |
| N3 | C10 | C11 | H10 | 119.9° | 119.8° |
| N3 | C10 | C11 | H11 | 119.9° | 119.7° |
| C10 | N3 | C12 | O2 | 168.9° | 7.7° |
| C10 | N3 | C12 | C13 | 18.3° | 172.2° |
| N3 | C10 | C11 | N2 | 53.7° | 49.5° |
| N3 | C10 | H10 | H11 | 120.3° | 120.4° |
| N3 | C10 | C11 | H13 | 66.7° | 169.2° |
| N3 | C10 | C11 | H12 | 174.0° | 70.5° |
| C10 | N3 | C9 | H9 | 176.8° | 175.2° |
| C10 | N3 | C9 | H8 | 56.5° | 64.3° |
| C11 | C10 | N3 | C12 | 113.4° | 124.8° |
| C10 | C11 | N2 | H13 | 120.4° | 119.7° |
| C10 | C11 | N2 | H12 | 120.3° | 119.9° |
| C11 | C10 | H10 | H11 | 120.2° | 120.4° |
| C10 | C11 | H13 | H12 | 118.9° | 120.4° |
| N3 | C12 | O2 | C13 | 173.4° | 179.9° |
| N3 | C12 | C13 | C14 | 176.6° | 174.6° |
| N3 | C12 | C13 | O3 | 6.4° | 5.0° |
| C12 | N3 | C10 | H10 | 6.5° | 115.4° |
| C12 | N3 | C10 | H11 | 126.7° | 5.1° |
| C12 | N3 | C9 | H9 | 5.8° | 5.1° |
| C12 | N3 | C9 | H8 | 126.1° | 115.4° |
| O2 | C12 | C13 | C14 | 10.4° | 5.5° |
| O2 | C12 | C13 | O3 | 166.6° | 174.9° |
| C12 | C13 | C14 | O3 | 177.2° | 179.7° |
| C12 | C13 | C14 | C15 | 177.4° | 179.7° |
| C12 | C13 | O3 | C16 | 177.8° | 179.7° |
| C12 | C13 | C14 | H14 | 2.7° | 0.4° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.1° | 0.0° |
| C14 | C13 | O3 | C16 | 0.3° | 0.0° |
| C13 | C14 | C15 | H15 | 179.9° | 180.0° |
| C14 | C15 | C16 | H15 | 180.0° | 179.9° |
| C14 | C15 | C16 | O3 | 0.3° | 0.0° |
| C15 | C14 | C13 | O3 | 0.1° | 0.0° |
| C14 | C15 | C16 | H16 | 179.8° | 180.0° |
| C15 | C16 | O3 | H16 | 180.0° | 179.9° |
| C15 | C16 | O3 | C13 | 0.3° | 0.0° |
| C16 | C15 | C14 | H14 | 179.9° | 180.0° |
| O3 | C16 | C15 | H15 | 179.8° | 180.0° |
| C1 | C6 | N1 | H5 | 104.5° | 22.0° |
| C1 | C6 | C5 | H4 | 179.6° | 180.0° |
| C6 | C1 | C2 | H1 | 179.9° | 180.0° |
| C11 | N2 | C8 | H6 | 73.9° | 65.0° |
| C11 | N2 | C8 | H7 | 166.9° | 174.8° |
| N2 | C11 | C10 | H10 | 173.6° | 70.3° |
| N2 | C11 | C10 | H11 | 66.3° | 169.2° |
| N2 | C11 | H13 | H12 | 118.9° | 120.5° |
| O3 | C13 | C14 | H14 | 179.9° | 179.9° |
| C13 | O3 | C16 | H16 | 179.7° | 180.0° |
| H3 | C4 | C5 | H4 | 0.1° | 0.0° |
| H3 | C4 | C3 | H2 | 0.6° | 0.2° |
| H6 | C8 | C9 | H9 | 52.8° | 49.8° |
| H6 | C8 | C9 | H8 | 173.1° | 170.3° |
| H7 | C8 | C9 | H9 | 66.3° | 70.4° |
| H7 | C8 | C9 | H8 | 53.9° | 50.1° |
| H10 | C10 | C11 | H13 | 53.2° | 49.3° |
| H10 | C10 | C11 | H12 | 66.1° | 169.7° |
| H11 | C10 | C11 | H13 | 173.4° | 71.1° |
| H11 | C10 | C11 | H12 | 54.1° | 49.2° |
| H15 | C15 | C14 | H14 | 0.1° | 0.1° |
| H15 | C15 | C16 | H16 | 0.2° | 0.1° |
| H1 | C2 | C3 | H2 | 0.6° | 0.2° |
