A1AJJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.51Å | 1.51Å | |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| S | C4 | sing | 1.76Å | 1.76Å | |
| O | S | doub | 1.42Å | 1.44Å | |
| O1 | S | doub | 1.42Å | 1.43Å | |
| N | S | sing | 1.66Å | 1.62Å | |
| C5 | N | sing | 1.40Å | 1.42Å | |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.36Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.37Å | Aromatic |
| C10 | C5 | sing | 1.39Å | 1.38Å | Aromatic |
| F | C10 | sing | 1.35Å | 1.35Å | |
| C4 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | doub | 1.40Å | 1.40Å | Aromatic |
| C1 | C12 | sing | 1.40Å | 1.41Å | Aromatic |
| C12 | C13 | sing | 1.48Å | 1.50Å | |
| C13 | O2 | doub | 1.22Å | 1.24Å | |
| N1 | C13 | sing | 1.35Å | 1.36Å | |
| C14 | N1 | sing | 1.40Å | 1.41Å | |
| C14 | C15 | doub | 1.39Å | 1.41Å | Aromatic |
| C15 | N2 | sing | 1.32Å | 1.35Å | Aromatic |
| N2 | C16 | doub | 1.33Å | 1.34Å | Aromatic |
| C16 | N3 | sing | 1.37Å | 1.35Å | Aromatic |
| N3 | N4 | sing | 1.40Å | 1.37Å | Aromatic |
| N4 | C17 | doub | 1.30Å | 1.32Å | Aromatic |
| C17 | C18 | sing | 1.46Å | 1.42Å | Aromatic |
| C16 | C18 | sing | 1.41Å | 1.40Å | Aromatic |
| C18 | C19 | doub | 1.40Å | 1.39Å | Aromatic |
| C19 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| N1 | H12 | sing | 0.97Å | 1.00Å | |
| N3 | H | sing | 0.97Å | 1.00Å | |
| C6 | H7 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| C8 | H9 | sing | 1.08Å | 1.08Å | |
| C15 | H13 | sing | 1.08Å | 1.08Å | |
| C17 | H14 | sing | 1.08Å | 1.08Å | |
| C19 | H15 | sing | 1.08Å | 1.08Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å | |
| N | H6 | sing | 0.97Å | 1.00Å | |
| C9 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 119.7° | 120.1° |
| C | C1 | C12 | 122.1° | 120.1° |
| C1 | C | H2 | 109.5° | 109.4° |
| C1 | C | H1 | 109.4° | 109.4° |
| C1 | C | H3 | 109.5° | 109.5° |
| C1 | C2 | C3 | 122.0° | 120.2° |
| C2 | C1 | C12 | 118.1° | 119.8° |
| C1 | C2 | H4 | 119.0° | 119.9° |
| C2 | C3 | C4 | 119.2° | 120.3° |
| C2 | C3 | H5 | 120.4° | 119.9° |
| C3 | C2 | H4 | 119.0° | 120.0° |
| C3 | C4 | S | 119.8° | 119.9° |
| C3 | C4 | C11 | 120.6° | 120.1° |
| C4 | C3 | H5 | 120.4° | 119.8° |
| C4 | S | O | 109.0° | 106.4° |
| C4 | S | O1 | 108.0° | 106.4° |
| C4 | S | N | 107.9° | 107.2° |
| S | C4 | C11 | 119.6° | 119.9° |
| O | S | O1 | 120.4° | 123.2° |
| O | S | N | 103.9° | 106.4° |
| O1 | S | N | 107.0° | 106.4° |
| S | N | C5 | 132.6° | 119.9° |
| S | N | H6 | 103.4° | 120.0° |
| N | C5 | C6 | 123.2° | 120.1° |
| N | C5 | C10 | 119.4° | 120.1° |
| C5 | N | H6 | 103.4° | 120.0° |
| C5 | C6 | C7 | 120.7° | 120.0° |
| C6 | C5 | C10 | 117.4° | 119.8° |
| C5 | C6 | H7 | 119.7° | 120.0° |
| C6 | C7 | C8 | 120.5° | 120.1° |
| C7 | C6 | H7 | 119.7° | 120.0° |
| C6 | C7 | H8 | 119.8° | 119.9° |
| C7 | C8 | C9 | 119.9° | 120.1° |
| C8 | C7 | H8 | 119.8° | 119.9° |
| C7 | C8 | H9 | 120.0° | 120.0° |
| C8 | C9 | C10 | 118.4° | 120.1° |
| C9 | C8 | H9 | 120.0° | 119.9° |
| C8 | C9 | H10 | 120.8° | 120.0° |
| C9 | C10 | C5 | 123.0° | 119.9° |
| C9 | C10 | F | 119.9° | 120.1° |
| C10 | C9 | H10 | 120.8° | 119.9° |
| C5 | C10 | F | 116.9° | 120.1° |
| C4 | C11 | C12 | 120.0° | 119.8° |
| C4 | C11 | H11 | 120.0° | 120.1° |
| C11 | C12 | C1 | 120.0° | 119.7° |
| C11 | C12 | C13 | 119.4° | 120.1° |
| C12 | C11 | H11 | 120.0° | 120.1° |
| C1 | C12 | C13 | 120.3° | 120.1° |
| C12 | C13 | O2 | 121.1° | 120.0° |
| C12 | C13 | N1 | 113.5° | 120.0° |
| O2 | C13 | N1 | 125.1° | 120.0° |
| C13 | N1 | C14 | 129.1° | 120.0° |
| C13 | N1 | H12 | 115.5° | 120.0° |
| N1 | C14 | C15 | 123.3° | 120.3° |
| N1 | C14 | C19 | 118.6° | 120.3° |
| C14 | N1 | H12 | 115.5° | 120.0° |
| C14 | C15 | N2 | 125.3° | 121.5° |
| C15 | C14 | C19 | 118.1° | 119.4° |
| C14 | C15 | H13 | 117.3° | 119.3° |
| C15 | N2 | C16 | 114.0° | 121.7° |
| N2 | C15 | H13 | 117.3° | 119.3° |
| N2 | C16 | N3 | 126.4° | 133.4° |
| N2 | C16 | C18 | 126.2° | 120.1° |
| C16 | N3 | N4 | 111.2° | 109.2° |
| N3 | C16 | C18 | 107.1° | 106.5° |
| C16 | N3 | H | 124.4° | 125.4° |
| N3 | N4 | C17 | 106.2° | 110.1° |
| N4 | N3 | H | 124.4° | 125.4° |
| N4 | C17 | C18 | 111.2° | 107.7° |
| N4 | C17 | H14 | 124.4° | 126.2° |
| C17 | C18 | C16 | 104.3° | 106.5° |
| C17 | C18 | C19 | 137.3° | 134.2° |
| C18 | C17 | H14 | 124.4° | 126.2° |
| C16 | C18 | C19 | 117.8° | 119.3° |
| C18 | C19 | C14 | 118.4° | 118.0° |
| C18 | C19 | H15 | 120.8° | 121.0° |
| C14 | C19 | H15 | 120.8° | 121.0° |
| H2 | C | H1 | 109.5° | 109.5° |
| H2 | C | H3 | 109.5° | 109.5° |
| H1 | C | H3 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | C12 | 175.2° | 179.9° |
| C | C1 | C2 | C3 | 171.5° | 179.9° |
| C | C1 | C12 | C11 | 170.6° | 180.0° |
| C | C1 | C12 | C13 | 15.6° | 0.1° |
| C1 | C | H2 | H1 | 120.0° | 120.0° |
| C1 | C | H2 | H3 | 120.0° | 120.0° |
| C1 | C | H1 | H3 | 120.0° | 120.0° |
| C | C1 | C2 | H4 | 8.5° | 0.0° |
| C1 | C2 | C3 | H4 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.6° | 0.1° |
| C2 | C1 | C12 | C11 | 4.5° | 0.1° |
| C2 | C1 | C12 | C13 | 169.3° | 180.0° |
| C2 | C1 | C | H2 | 87.6° | 96.3° |
| C2 | C1 | C | H1 | 152.4° | 143.7° |
| C2 | C1 | C | H3 | 32.4° | 23.7° |
| C1 | C2 | C3 | H5 | 179.4° | 180.0° |
| C2 | C3 | C4 | H5 | 180.0° | 179.9° |
| C2 | C3 | C4 | S | 178.6° | 179.8° |
| C2 | C3 | C4 | C11 | 1.8° | 0.1° |
| C3 | C2 | C1 | C12 | 3.7° | 0.1° |
| C3 | C4 | S | C11 | 179.7° | 179.7° |
| C3 | C4 | S | O | 122.6° | 23.2° |
| C3 | C4 | S | O1 | 9.9° | 156.2° |
| C3 | C4 | S | N | 125.2° | 90.3° |
| C3 | C4 | C11 | C12 | 0.9° | 0.1° |
| C3 | C4 | C11 | H11 | 179.1° | 180.0° |
| C4 | C3 | C2 | H4 | 179.4° | 180.0° |
| C4 | S | O | O1 | 125.5° | 123.0° |
| C4 | S | O | N | 114.9° | 114.1° |
| C4 | S | O1 | N | 115.9° | 114.1° |
| C4 | S | N | C5 | 49.3° | 59.9° |
| S | C4 | C11 | C12 | 179.4° | 179.7° |
| S | C4 | C11 | H11 | 0.6° | 0.3° |
| S | C4 | C3 | H5 | 1.5° | 0.3° |
| C4 | S | N | H6 | 172.2° | 120.0° |
| O | S | O1 | N | 118.0° | 122.9° |
| O | S | N | C5 | 164.9° | 53.7° |
| O | S | C4 | C11 | 57.1° | 156.5° |
| O | S | N | H6 | 72.2° | 126.4° |
| O1 | S | N | C5 | 66.7° | 173.4° |
| O1 | S | C4 | C11 | 170.5° | 23.5° |
| O1 | S | N | H6 | 56.2° | 6.5° |
| S | N | C5 | H6 | 122.9° | 179.9° |
| S | N | C5 | C6 | 18.2° | 35.6° |
| S | N | C5 | C10 | 163.4° | 144.8° |
| N | S | C4 | C11 | 55.1° | 90.0° |
| N | C5 | C6 | C10 | 178.4° | 179.6° |
| N | C5 | C6 | C7 | 176.0° | 180.0° |
| N | C5 | C10 | C9 | 174.9° | 179.8° |
| N | C5 | C10 | F | 8.8° | 0.1° |
| N | C5 | C6 | H7 | 4.0° | 0.1° |
| C5 | C6 | C7 | H7 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.6° | 0.1° |
| C6 | C5 | C10 | C9 | 3.6° | 0.6° |
| C6 | C5 | C10 | F | 172.7° | 179.7° |
| C5 | C6 | C7 | H8 | 179.4° | 179.9° |
| C6 | C5 | N | H6 | 104.7° | 144.4° |
| C6 | C7 | C8 | H8 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 2.6° | 0.0° |
| C7 | C6 | C5 | C10 | 2.4° | 0.4° |
| C6 | C7 | C8 | H9 | 177.4° | 180.0° |
| C7 | C8 | C9 | H9 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 1.5° | 0.3° |
| C8 | C7 | C6 | H7 | 179.4° | 180.0° |
| C7 | C8 | C9 | H10 | 178.5° | 180.0° |
| C8 | C9 | C10 | H10 | 180.0° | 179.8° |
| C8 | C9 | C10 | C5 | 1.7° | 0.6° |
| C8 | C9 | C10 | F | 174.6° | 179.7° |
| C9 | C8 | C7 | H8 | 177.3° | 179.9° |
| C9 | C10 | C5 | F | 176.3° | 179.7° |
| C10 | C9 | C8 | H9 | 178.5° | 179.7° |
| C10 | C5 | C6 | H7 | 177.6° | 179.7° |
| C10 | C5 | N | H6 | 73.7° | 35.2° |
| C5 | C10 | C9 | H10 | 178.3° | 179.7° |
| F | C10 | C9 | H10 | 5.5° | 0.0° |
| C4 | C11 | C12 | H11 | 180.0° | 179.9° |
| C4 | C11 | C12 | C1 | 2.3° | 0.1° |
| C4 | C11 | C12 | C13 | 171.6° | 180.0° |
| C11 | C4 | C3 | H5 | 178.2° | 180.0° |
| C11 | C12 | C1 | C13 | 173.8° | 179.9° |
| C11 | C12 | C13 | O2 | 49.2° | 174.3° |
| C11 | C12 | C13 | N1 | 136.4° | 5.6° |
| C1 | C12 | C13 | O2 | 136.9° | 5.8° |
| C1 | C12 | C13 | N1 | 37.5° | 174.3° |
| C12 | C1 | C | H2 | 87.4° | 83.7° |
| C12 | C1 | C | H1 | 32.7° | 36.3° |
| C12 | C1 | C | H3 | 152.6° | 156.3° |
| C1 | C12 | C11 | H11 | 177.7° | 180.0° |
| C12 | C1 | C2 | H4 | 176.3° | 180.0° |
| C12 | C13 | O2 | N1 | 173.7° | 179.9° |
| C12 | C13 | N1 | C14 | 158.5° | 177.9° |
| C12 | C13 | N1 | H12 | 21.5° | 2.3° |
| C13 | C12 | C11 | H11 | 8.4° | 0.1° |
| O2 | C13 | N1 | C14 | 15.6° | 2.2° |
| O2 | C13 | N1 | H12 | 164.4° | 177.6° |
| C13 | N1 | C14 | H12 | 180.0° | 179.8° |
| C13 | N1 | C14 | C15 | 140.1° | 145.6° |
| C13 | N1 | C14 | C19 | 40.5° | 34.4° |
| N1 | C14 | C15 | C19 | 179.4° | 180.0° |
| N1 | C14 | C15 | N2 | 177.8° | 180.0° |
| N1 | C14 | C19 | C18 | 178.5° | 180.0° |
| N1 | C14 | C15 | H13 | 2.2° | 0.0° |
| N1 | C14 | C19 | H15 | 1.5° | 0.1° |
| C14 | C15 | N2 | H13 | 180.0° | 179.9° |
| C14 | C15 | N2 | C16 | 1.1° | 0.1° |
| C15 | C14 | C19 | C18 | 2.1° | 0.0° |
| C15 | C14 | N1 | H12 | 39.9° | 34.6° |
| C15 | C14 | C19 | H15 | 177.9° | 180.0° |
| C15 | N2 | C16 | N3 | 171.7° | 179.9° |
| C15 | N2 | C16 | C18 | 1.4° | 0.0° |
| N2 | C15 | C14 | C19 | 2.9° | 0.1° |
| N2 | C16 | N3 | C18 | 174.2° | 180.0° |
| N2 | C16 | N3 | N4 | 174.5° | 180.0° |
| N2 | C16 | C18 | C17 | 174.4° | 179.8° |
| N2 | C16 | C18 | C19 | 2.0° | 0.0° |
| N2 | C16 | N3 | H | 5.5° | 0.3° |
| C16 | N2 | C15 | H13 | 178.9° | 180.0° |
| C16 | N3 | N4 | H | 180.0° | 179.6° |
| C16 | N3 | N4 | C17 | 0.3° | 0.3° |
| N3 | C16 | C18 | C17 | 0.1° | 0.2° |
| N3 | C16 | C18 | C19 | 172.2° | 180.0° |
| N3 | N4 | C17 | C18 | 0.2° | 0.4° |
| N4 | N3 | C16 | C18 | 0.3° | 0.1° |
| N3 | N4 | C17 | H14 | 179.8° | 180.0° |
| N4 | C17 | C18 | H14 | 180.0° | 179.6° |
| N4 | C17 | C18 | C16 | 0.0° | 0.3° |
| N4 | C17 | C18 | C19 | 170.1° | 179.9° |
| C17 | N4 | N3 | H | 179.7° | 179.9° |
| C17 | C18 | C16 | C19 | 172.4° | 179.8° |
| C17 | C18 | C19 | C14 | 169.1° | 179.8° |
| C17 | C18 | C19 | H15 | 10.9° | 0.3° |
| C16 | C18 | C19 | C14 | 0.0° | 0.0° |
| C18 | C16 | N3 | H | 179.7° | 179.7° |
| C16 | C18 | C17 | H14 | 179.9° | 180.0° |
| C16 | C18 | C19 | H15 | 180.0° | 179.9° |
| C18 | C19 | C14 | H15 | 180.0° | 179.9° |
| C19 | C18 | C17 | H14 | 9.9° | 0.3° |
| C19 | C14 | N1 | H12 | 139.5° | 145.4° |
| C19 | C14 | C15 | H13 | 177.2° | 180.0° |
| H7 | C6 | C7 | H8 | 0.7° | 0.0° |
| H8 | C7 | C8 | H9 | 2.7° | 0.1° |
| H9 | C8 | C9 | H10 | 1.5° | 0.0° |
| H2 | C | H1 | H3 | 120.0° | 120.0° |
| H5 | C3 | C2 | H4 | 0.6° | 0.1° |
