Q5K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C17 | doub | 1.32Å | 1.34Å | Aromatic |
| N2 | C18 | sing | 1.32Å | 1.34Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | doub | 1.39Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C14 | C | sing | 1.51Å | 1.52Å | |
| F | C11 | sing | 1.35Å | 1.36Å | |
| O1 | C1 | doub | 1.21Å | 1.23Å | |
| C | C1 | sing | 1.51Å | 1.53Å | |
| C | O | sing | 1.43Å | 1.43Å | |
| C1 | N | sing | 1.35Å | 1.36Å | |
| C11 | C12 | doub | 1.38Å | 1.37Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.37Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| N | C2 | sing | 1.40Å | 1.42Å | |
| C3 | C2 | doub | 1.39Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C7 | sing | 1.40Å | 1.40Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | S | sing | 1.76Å | 1.76Å | |
| C7 | N1 | sing | 1.40Å | 1.42Å | |
| C7 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | S | sing | 1.66Å | 1.63Å | |
| S | O3 | doub | 1.42Å | 1.43Å | |
| S | O2 | doub | 1.42Å | 1.43Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| C17 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C3 | H11 | sing | 1.08Å | 1.08Å | |
| N | H12 | sing | 0.97Å | 1.00Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| O | H14 | sing | 0.97Å | 0.95Å | |
| C18 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | N2 | C18 | 117.4° | 121.7° |
| N2 | C17 | C16 | 123.3° | 120.8° |
| N2 | C17 | H8 | 118.3° | 119.6° |
| N2 | C18 | C14 | 124.2° | 120.8° |
| N2 | C18 | H15 | 117.9° | 119.6° |
| C17 | C16 | C15 | 118.1° | 119.2° |
| C16 | C17 | H8 | 118.4° | 119.6° |
| C17 | C16 | H16 | 120.9° | 120.4° |
| C18 | C14 | C15 | 116.7° | 119.2° |
| C18 | C14 | C | 121.9° | 120.4° |
| C14 | C18 | H15 | 117.9° | 119.6° |
| C16 | C15 | C14 | 120.3° | 118.4° |
| C16 | C15 | H7 | 119.9° | 120.8° |
| C15 | C16 | H16 | 121.0° | 120.4° |
| C15 | C14 | C | 121.1° | 120.4° |
| C14 | C15 | H7 | 119.8° | 120.8° |
| C14 | C | C1 | 101.3° | 109.5° |
| C14 | C | O | 108.9° | 109.5° |
| C14 | C | H13 | 110.7° | 109.5° |
| F | C11 | C12 | 118.4° | 120.0° |
| F | C11 | C10 | 118.4° | 120.0° |
| O1 | C1 | C | 119.3° | 120.0° |
| O1 | C1 | N | 123.2° | 120.0° |
| C1 | C | O | 112.5° | 109.4° |
| C | C1 | N | 117.2° | 120.0° |
| C1 | C | H13 | 110.6° | 109.4° |
| O | C | H13 | 112.2° | 109.5° |
| C | O | H14 | 109.5° | 114.1° |
| C1 | N | C2 | 125.7° | 119.9° |
| C1 | N | H12 | 117.1° | 120.0° |
| C12 | C11 | C10 | 123.2° | 119.9° |
| C11 | C12 | C13 | 118.4° | 120.0° |
| C11 | C12 | H10 | 120.8° | 120.0° |
| C11 | C10 | C9 | 118.4° | 119.9° |
| C11 | C10 | H5 | 120.8° | 120.0° |
| C12 | C13 | C8 | 119.6° | 120.0° |
| C12 | C13 | H6 | 120.2° | 120.0° |
| C13 | C12 | H10 | 120.8° | 120.0° |
| C10 | C9 | C8 | 119.5° | 120.0° |
| C9 | C10 | H5 | 120.8° | 120.0° |
| C10 | C9 | H9 | 120.3° | 119.9° |
| N | C2 | C3 | 122.4° | 120.1° |
| N | C2 | C7 | 117.2° | 120.1° |
| C2 | N | H12 | 117.2° | 120.0° |
| C2 | C3 | C4 | 119.8° | 120.0° |
| C3 | C2 | C7 | 119.8° | 119.8° |
| C2 | C3 | H11 | 120.1° | 120.0° |
| C3 | C4 | C5 | 120.5° | 120.2° |
| C3 | C4 | H2 | 119.7° | 119.9° |
| C4 | C3 | H11 | 120.1° | 120.0° |
| C13 | C8 | C9 | 120.9° | 120.1° |
| C13 | C8 | S | 119.4° | 120.0° |
| C8 | C13 | H6 | 120.2° | 120.0° |
| C2 | C7 | N1 | 117.8° | 120.1° |
| C2 | C7 | C6 | 119.6° | 119.8° |
| C4 | C5 | C6 | 120.4° | 120.2° |
| C5 | C4 | H2 | 119.8° | 119.9° |
| C4 | C5 | H3 | 119.8° | 119.9° |
| C9 | C8 | S | 119.6° | 120.0° |
| C8 | C9 | H9 | 120.2° | 120.0° |
| C8 | S | N1 | 104.7° | 107.2° |
| C8 | S | O3 | 108.1° | 106.4° |
| C8 | S | O2 | 108.1° | 106.4° |
| N1 | C7 | C6 | 122.2° | 120.1° |
| C7 | N1 | S | 133.2° | 120.0° |
| C7 | N1 | H1 | 103.2° | 120.0° |
| C7 | C6 | C5 | 119.8° | 120.0° |
| C7 | C6 | H4 | 120.1° | 120.0° |
| C6 | C5 | H3 | 119.8° | 119.9° |
| C5 | C6 | H4 | 120.1° | 120.0° |
| N1 | S | O3 | 107.5° | 106.4° |
| N1 | S | O2 | 107.9° | 106.4° |
| S | N1 | H1 | 103.2° | 120.0° |
| O3 | S | O2 | 119.7° | 123.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C17 | C16 | H8 | 180.0° | 179.5° |
| C17 | N2 | C18 | C14 | 1.0° | 0.1° |
| N2 | C17 | C16 | C15 | 0.8° | 0.5° |
| C17 | N2 | C18 | H15 | 179.0° | 180.0° |
| N2 | C17 | C16 | H16 | 179.2° | 180.0° |
| C18 | N2 | C17 | C16 | 0.4° | 0.2° |
| N2 | C18 | C14 | H15 | 180.0° | 180.0° |
| N2 | C18 | C14 | C15 | 2.0° | 0.0° |
| N2 | C18 | C14 | C | 172.6° | 180.0° |
| C18 | N2 | C17 | H8 | 179.6° | 179.7° |
| C17 | C16 | C15 | H16 | 180.0° | 179.5° |
| C17 | C16 | C15 | C14 | 0.3° | 0.5° |
| C17 | C16 | C15 | H7 | 179.7° | 179.7° |
| C18 | C14 | C15 | C16 | 1.6° | 0.3° |
| C18 | C14 | C15 | C | 174.6° | 180.0° |
| C18 | C14 | C | C1 | 91.9° | 80.0° |
| C18 | C14 | C | O | 149.4° | 40.0° |
| C18 | C14 | C15 | H7 | 178.4° | 180.0° |
| C18 | C14 | C | H13 | 25.5° | 160.0° |
| C16 | C15 | C14 | H7 | 180.0° | 179.7° |
| C16 | C15 | C14 | C | 173.0° | 179.7° |
| C15 | C16 | C17 | H8 | 179.2° | 180.0° |
| C15 | C14 | C | C1 | 82.5° | 100.0° |
| C15 | C14 | C | O | 36.3° | 140.0° |
| C15 | C14 | C | H13 | 160.1° | 20.0° |
| C15 | C14 | C18 | H15 | 178.0° | 180.0° |
| C14 | C15 | C16 | H16 | 179.7° | 180.0° |
| C14 | C | C1 | O1 | 79.5° | 115.0° |
| C14 | C | C1 | O | 116.2° | 120.0° |
| C14 | C | C1 | H13 | 117.5° | 120.0° |
| C14 | C | O | H13 | 123.0° | 120.0° |
| C14 | C | C1 | N | 105.9° | 65.0° |
| C | C14 | C15 | H7 | 7.0° | 0.0° |
| C14 | C | O | H14 | 180.0° | 60.0° |
| C | C14 | C18 | H15 | 7.4° | 0.0° |
| F | C11 | C12 | C10 | 179.3° | 179.8° |
| F | C11 | C12 | C13 | 178.4° | 179.9° |
| F | C11 | C10 | C9 | 178.3° | 179.9° |
| F | C11 | C10 | H5 | 1.6° | 0.1° |
| F | C11 | C12 | H10 | 1.6° | 0.2° |
| O1 | C1 | C | N | 174.5° | 180.0° |
| O1 | C1 | C | O | 164.3° | 5.0° |
| O1 | C1 | N | C2 | 9.9° | 5.6° |
| O1 | C1 | N | H12 | 170.1° | 174.4° |
| O1 | C1 | C | H13 | 37.9° | 125.0° |
| C1 | C | O | H13 | 125.5° | 120.0° |
| C | C1 | N | C2 | 164.3° | 174.4° |
| C | C1 | N | H12 | 15.7° | 5.7° |
| C1 | C | O | H14 | 68.5° | 60.0° |
| O | C | C1 | N | 10.2° | 175.0° |
| C1 | N | C2 | H12 | 180.0° | 179.9° |
| C1 | N | C2 | C3 | 83.3° | 24.7° |
| C1 | N | C2 | C7 | 87.5° | 154.8° |
| N | C1 | C | H13 | 136.6° | 55.0° |
| C11 | C12 | C13 | H10 | 180.0° | 179.7° |
| C12 | C11 | C10 | C9 | 1.0° | 0.3° |
| C11 | C12 | C13 | C8 | 0.1° | 0.1° |
| C12 | C11 | C10 | H5 | 179.0° | 179.7° |
| C11 | C12 | C13 | H6 | 179.9° | 180.0° |
| C10 | C11 | C12 | C13 | 0.9° | 0.3° |
| C11 | C10 | C9 | H5 | 180.0° | 179.9° |
| C11 | C10 | C9 | C8 | 0.0° | 0.1° |
| C11 | C10 | C9 | H9 | 180.0° | 180.0° |
| C10 | C11 | C12 | H10 | 179.1° | 180.0° |
| C12 | C13 | C8 | H6 | 180.0° | 179.9° |
| C12 | C13 | C8 | C9 | 1.1° | 0.2° |
| C12 | C13 | C8 | S | 178.8° | 179.9° |
| C10 | C9 | C8 | C13 | 1.0° | 0.1° |
| C10 | C9 | C8 | H9 | 180.0° | 179.9° |
| C10 | C9 | C8 | S | 178.8° | 179.9° |
| N | C2 | C3 | C7 | 170.5° | 179.5° |
| N | C2 | C3 | C4 | 167.8° | 180.0° |
| N | C2 | C7 | N1 | 5.9° | 0.3° |
| N | C2 | C7 | C6 | 166.7° | 179.7° |
| N | C2 | C3 | H11 | 12.2° | 0.6° |
| C2 | C3 | C4 | H11 | 180.0° | 179.4° |
| C2 | C3 | C4 | C5 | 0.2° | 0.6° |
| C3 | C2 | C7 | N1 | 176.9° | 179.7° |
| C3 | C2 | C7 | C6 | 4.3° | 0.3° |
| C2 | C3 | C4 | H2 | 179.8° | 179.7° |
| C3 | C2 | N | H12 | 96.7° | 155.4° |
| C4 | C3 | C2 | C7 | 2.7° | 0.6° |
| C3 | C4 | C5 | H2 | 180.0° | 179.8° |
| C3 | C4 | C5 | C6 | 1.6° | 0.3° |
| C3 | C4 | C5 | H3 | 178.4° | 179.7° |
| C13 | C8 | C9 | S | 177.7° | 179.8° |
| C13 | C8 | S | N1 | 75.5° | 90.0° |
| C13 | C8 | S | O3 | 38.9° | 156.5° |
| C13 | C8 | S | O2 | 169.7° | 23.6° |
| C13 | C8 | C9 | H9 | 179.0° | 179.8° |
| C8 | C13 | C12 | H10 | 179.9° | 179.7° |
| C2 | C7 | N1 | C6 | 172.4° | 180.0° |
| C2 | C7 | C6 | C5 | 3.0° | 0.0° |
| C2 | C7 | N1 | S | 151.1° | 144.5° |
| C2 | C7 | N1 | H1 | 85.9° | 35.3° |
| C2 | C7 | C6 | H4 | 177.0° | 179.9° |
| C7 | C2 | C3 | H11 | 177.3° | 180.0° |
| C7 | C2 | N | H12 | 92.5° | 25.1° |
| C4 | C5 | C6 | C7 | 0.1° | 0.0° |
| C4 | C5 | C6 | H3 | 180.0° | 180.0° |
| C4 | C5 | C6 | H4 | 179.9° | 179.9° |
| C5 | C4 | C3 | H11 | 179.8° | 180.0° |
| C9 | C8 | S | N1 | 102.3° | 90.3° |
| C9 | C8 | S | O3 | 143.4° | 23.3° |
| C9 | C8 | S | O2 | 12.5° | 156.2° |
| C8 | C9 | C10 | H5 | 180.0° | 179.9° |
| C9 | C8 | C13 | H6 | 178.9° | 179.8° |
| C8 | S | N1 | C7 | 87.2° | 60.2° |
| C8 | S | N1 | O3 | 114.8° | 113.6° |
| C8 | S | N1 | O2 | 114.9° | 113.5° |
| C8 | S | O3 | O2 | 124.2° | 123.0° |
| C8 | S | N1 | H1 | 149.8° | 119.7° |
| S | C8 | C13 | H6 | 1.2° | 0.0° |
| S | C8 | C9 | H9 | 1.2° | 0.0° |
| N1 | C7 | C6 | C5 | 175.3° | 180.0° |
| C7 | N1 | S | H1 | 123.0° | 179.8° |
| C7 | N1 | S | O3 | 158.0° | 53.4° |
| C7 | N1 | S | O2 | 27.7° | 173.7° |
| N1 | C7 | C6 | H4 | 4.7° | 0.1° |
| C7 | C6 | C5 | H4 | 180.0° | 179.9° |
| C6 | C7 | N1 | S | 21.3° | 35.5° |
| C6 | C7 | N1 | H1 | 101.7° | 144.7° |
| C7 | C6 | C5 | H3 | 180.0° | 180.0° |
| C6 | C5 | C4 | H2 | 178.5° | 179.9° |
| N1 | S | O3 | O2 | 123.3° | 122.9° |
| O3 | S | N1 | H1 | 35.0° | 126.8° |
| O2 | S | N1 | H1 | 95.3° | 6.1° |
| H2 | C4 | C5 | H3 | 1.6° | 0.0° |
| H2 | C4 | C3 | H11 | 0.2° | 0.3° |
| H3 | C5 | C6 | H4 | 0.1° | 0.0° |
| H5 | C10 | C9 | H9 | 0.0° | 0.0° |
| H6 | C13 | C12 | H10 | 0.1° | 0.3° |
| H7 | C15 | C16 | H16 | 0.3° | 0.2° |
| H8 | C17 | C16 | H16 | 0.8° | 0.5° |
| H13 | C | O | H14 | 57.0° | 180.0° |
