A90
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C10 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| CL | C11 | sing | 1.74Å | 1.74Å | |
| O | S | doub | 1.42Å | 1.53Å | |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | S | sing | 1.76Å | 1.77Å | |
| C8 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| N | S | sing | 1.66Å | 1.63Å | |
| N | C7 | sing | 1.46Å | 1.47Å | |
| S | O1 | doub | 1.42Å | 1.53Å | |
| C6 | C7 | sing | 1.53Å | 1.53Å | |
| C6 | C5 | sing | 1.51Å | 1.39Å | |
| C12 | C13 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | C | sing | 1.38Å | 1.41Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C | C1 | doub | 1.38Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.41Å | Aromatic |
| C2 | C14 | sing | 1.51Å | 1.39Å | |
| C14 | C15 | sing | 1.51Å | 1.54Å | |
| O3 | C15 | doub | 1.21Å | 1.25Å | |
| C15 | O2 | sing | 1.34Å | 1.25Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C14 | H2 | sing | 1.09Å | 1.10Å | |
| C14 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H11 | sing | 1.08Å | 1.08Å | |
| C3 | H12 | sing | 1.08Å | 1.08Å | |
| O2 | H13 | sing | 0.97Å | 0.95Å | |
| C1 | H14 | sing | 1.08Å | 1.08Å | |
| C | H15 | sing | 1.08Å | 1.08Å | |
| N | H16 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C10 | C11 | 120.3° | 120.0° |
| C10 | C9 | C8 | 119.4° | 120.0° |
| C10 | C9 | H8 | 120.3° | 120.0° |
| C9 | C10 | H9 | 119.9° | 120.0° |
| C10 | C11 | CL | 119.6° | 120.0° |
| C10 | C11 | C12 | 120.4° | 119.9° |
| C11 | C10 | H9 | 119.9° | 120.0° |
| C9 | C8 | S | 119.2° | 120.0° |
| C9 | C8 | C13 | 120.4° | 120.1° |
| C8 | C9 | H8 | 120.3° | 120.0° |
| CL | C11 | C12 | 120.0° | 120.0° |
| O | S | C8 | 109.1° | 106.4° |
| O | S | N | 107.4° | 106.4° |
| O | S | O1 | 110.0° | 123.1° |
| C11 | C12 | C13 | 119.4° | 120.0° |
| C11 | C12 | H10 | 120.3° | 120.0° |
| S | C8 | C13 | 120.5° | 119.9° |
| C8 | S | N | 111.0° | 107.2° |
| C8 | S | O1 | 110.3° | 106.4° |
| C8 | C13 | C12 | 120.2° | 120.0° |
| C8 | C13 | H11 | 119.9° | 120.0° |
| S | N | C7 | 114.4° | 120.0° |
| N | S | O1 | 109.0° | 106.4° |
| S | N | H16 | 108.2° | 119.9° |
| N | C7 | C6 | 109.0° | 109.5° |
| N | C7 | H6 | 109.6° | 109.4° |
| N | C7 | H7 | 109.6° | 109.5° |
| C7 | N | H16 | 108.2° | 120.0° |
| C7 | C6 | C5 | 114.4° | 109.5° |
| C7 | C6 | H4 | 108.2° | 109.5° |
| C7 | C6 | H5 | 108.2° | 109.5° |
| C6 | C7 | H6 | 109.6° | 109.5° |
| C6 | C7 | H7 | 109.6° | 109.5° |
| C6 | C5 | C4 | 117.1° | 120.0° |
| C6 | C5 | C | 123.4° | 120.0° |
| C5 | C6 | H4 | 108.2° | 109.5° |
| C5 | C6 | H5 | 108.2° | 109.4° |
| C13 | C12 | H10 | 120.3° | 120.0° |
| C12 | C13 | H11 | 119.9° | 119.9° |
| C5 | C4 | C3 | 120.6° | 120.0° |
| C4 | C5 | C | 119.5° | 120.0° |
| C5 | C4 | H1 | 119.7° | 120.0° |
| C4 | C3 | C2 | 120.2° | 120.0° |
| C3 | C4 | H1 | 119.7° | 120.0° |
| C4 | C3 | H12 | 119.9° | 120.0° |
| C5 | C | C1 | 119.6° | 120.0° |
| C5 | C | H15 | 120.2° | 120.0° |
| C3 | C2 | C1 | 119.6° | 120.0° |
| C3 | C2 | C14 | 118.4° | 120.0° |
| C2 | C3 | H12 | 119.9° | 120.0° |
| C | C1 | C2 | 120.4° | 120.0° |
| C | C1 | H14 | 119.8° | 120.1° |
| C1 | C | H15 | 120.2° | 120.0° |
| C1 | C2 | C14 | 121.9° | 120.0° |
| C2 | C1 | H14 | 119.8° | 119.9° |
| C2 | C14 | C15 | 111.8° | 109.5° |
| C2 | C14 | H2 | 108.9° | 109.5° |
| C2 | C14 | H3 | 108.9° | 109.5° |
| C14 | C15 | O3 | 117.9° | 120.0° |
| C14 | C15 | O2 | 117.0° | 120.0° |
| C15 | C14 | H2 | 108.9° | 109.5° |
| C15 | C14 | H3 | 108.9° | 109.4° |
| O3 | C15 | O2 | 125.1° | 120.0° |
| C15 | O2 | H13 | 109.5° | 117.0° |
| H2 | C14 | H3 | 109.5° | 109.5° |
| H4 | C6 | H5 | 109.5° | 109.5° |
| H6 | C7 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C10 | C11 | H9 | 180.0° | 180.0° |
| C10 | C9 | C8 | H8 | 180.0° | 180.0° |
| C9 | C10 | C11 | CL | 178.9° | 179.7° |
| C9 | C10 | C11 | C12 | 0.4° | 0.0° |
| C10 | C9 | C8 | S | 178.9° | 180.0° |
| C10 | C9 | C8 | C13 | 0.1° | 0.0° |
| C11 | C10 | C9 | C8 | 1.1° | 0.0° |
| C10 | C11 | CL | C12 | 179.3° | 179.7° |
| C10 | C11 | C12 | C13 | 1.4° | 0.0° |
| C11 | C10 | C9 | H8 | 178.9° | 180.0° |
| C10 | C11 | C12 | H10 | 178.6° | 180.0° |
| C9 | C8 | S | O | 25.7° | 23.5° |
| C9 | C8 | S | C13 | 178.9° | 180.0° |
| C9 | C8 | S | N | 92.5° | 90.0° |
| C9 | C8 | S | O1 | 146.7° | 156.5° |
| C9 | C8 | C13 | C12 | 1.7° | 0.0° |
| C8 | C9 | C10 | H9 | 178.8° | 179.9° |
| C9 | C8 | C13 | H11 | 178.3° | 180.0° |
| CL | C11 | C12 | C13 | 179.3° | 179.7° |
| CL | C11 | C10 | H9 | 1.1° | 0.3° |
| CL | C11 | C12 | H10 | 0.7° | 0.3° |
| O | S | C8 | N | 118.2° | 113.5° |
| O | S | C8 | O1 | 120.9° | 132.9° |
| O | S | C8 | C13 | 155.4° | 156.4° |
| O | S | N | O1 | 119.1° | 132.9° |
| O | S | N | C7 | 178.5° | 48.6° |
| O | S | N | H16 | 57.8° | 131.4° |
| C11 | C12 | C13 | C8 | 2.5° | 0.0° |
| C11 | C12 | C13 | H10 | 180.0° | 180.0° |
| C12 | C11 | C10 | H9 | 179.6° | 180.0° |
| C11 | C12 | C13 | H11 | 177.5° | 180.0° |
| C8 | S | N | O1 | 121.6° | 113.6° |
| C8 | S | N | C7 | 62.3° | 64.9° |
| S | C8 | C13 | C12 | 177.1° | 180.0° |
| S | C8 | C9 | H8 | 1.1° | 0.0° |
| S | C8 | C13 | H11 | 2.9° | 0.0° |
| C8 | S | N | H16 | 177.0° | 115.0° |
| C13 | C8 | S | N | 86.4° | 90.1° |
| C13 | C8 | S | O1 | 34.4° | 23.5° |
| C8 | C13 | C12 | H11 | 180.0° | 180.0° |
| C13 | C8 | C9 | H8 | 179.9° | 180.0° |
| C8 | C13 | C12 | H10 | 177.5° | 180.0° |
| S | N | C7 | H16 | 120.7° | 180.0° |
| S | N | C7 | C6 | 135.4° | 165.0° |
| S | N | C7 | H6 | 15.4° | 45.0° |
| S | N | C7 | H7 | 104.7° | 75.0° |
| C7 | N | S | O1 | 59.3° | 178.5° |
| N | C7 | C6 | H6 | 119.9° | 120.0° |
| N | C7 | C6 | H7 | 119.9° | 120.0° |
| N | C7 | C6 | C5 | 173.1° | 180.0° |
| N | C7 | C6 | H4 | 52.4° | 60.0° |
| N | C7 | C6 | H5 | 66.2° | 60.0° |
| N | C7 | H6 | H7 | 120.2° | 120.0° |
| O1 | S | N | H16 | 61.4° | 1.4° |
| C7 | C6 | C5 | H4 | 120.7° | 120.0° |
| C7 | C6 | C5 | H5 | 120.7° | 120.0° |
| C7 | C6 | C5 | C4 | 163.4° | 90.1° |
| C7 | C6 | C5 | C | 17.6° | 90.0° |
| C7 | C6 | H4 | H5 | 117.7° | 120.1° |
| C6 | C7 | H6 | H7 | 120.2° | 120.0° |
| C6 | C7 | N | H16 | 103.9° | 15.0° |
| C6 | C5 | C4 | C | 179.0° | 180.0° |
| C6 | C5 | C4 | C3 | 178.7° | 180.0° |
| C6 | C5 | C | C1 | 179.8° | 180.0° |
| C6 | C5 | C4 | H1 | 1.3° | 0.3° |
| C5 | C6 | H4 | H5 | 117.8° | 120.0° |
| C5 | C6 | C7 | H6 | 67.0° | 60.0° |
| C5 | C6 | C7 | H7 | 53.2° | 60.0° |
| C6 | C5 | C | H15 | 0.2° | 0.0° |
| C5 | C4 | C3 | H1 | 180.0° | 179.7° |
| C5 | C4 | C3 | C2 | 0.8° | 0.0° |
| C4 | C5 | C | C1 | 1.2° | 0.0° |
| C4 | C5 | C6 | H4 | 75.9° | 150.0° |
| C4 | C5 | C6 | H5 | 42.7° | 30.0° |
| C5 | C4 | C3 | H12 | 179.2° | 179.9° |
| C4 | C5 | C | H15 | 178.8° | 180.0° |
| C3 | C4 | C5 | C | 0.3° | 0.0° |
| C4 | C3 | C2 | H12 | 180.0° | 179.9° |
| C4 | C3 | C2 | C1 | 0.2° | 0.1° |
| C4 | C3 | C2 | C14 | 178.8° | 179.9° |
| C5 | C | C1 | H15 | 180.0° | 180.0° |
| C5 | C | C1 | C2 | 2.3° | 0.0° |
| C | C5 | C4 | H1 | 179.7° | 179.8° |
| C | C5 | C6 | H4 | 103.1° | 30.0° |
| C | C5 | C6 | H5 | 138.3° | 150.0° |
| C5 | C | C1 | H14 | 177.7° | 180.0° |
| C3 | C2 | C1 | C | 1.8° | 0.1° |
| C3 | C2 | C1 | C14 | 178.5° | 180.0° |
| C3 | C2 | C14 | C15 | 118.1° | 90.0° |
| C2 | C3 | C4 | H1 | 179.2° | 179.7° |
| C3 | C2 | C14 | H2 | 2.2° | 30.0° |
| C3 | C2 | C14 | H3 | 121.5° | 150.0° |
| C3 | C2 | C1 | H14 | 178.2° | 180.0° |
| C | C1 | C2 | H14 | 180.0° | 179.9° |
| C | C1 | C2 | C14 | 179.7° | 179.9° |
| C1 | C2 | C14 | C15 | 63.3° | 90.0° |
| C1 | C2 | C14 | H2 | 176.4° | 150.0° |
| C1 | C2 | C14 | H3 | 57.0° | 30.0° |
| C1 | C2 | C3 | H12 | 179.8° | 180.0° |
| C2 | C1 | C | H15 | 177.7° | 179.9° |
| C2 | C14 | C15 | H2 | 120.4° | 120.0° |
| C2 | C14 | C15 | H3 | 120.3° | 120.0° |
| C2 | C14 | C15 | O3 | 94.0° | 0.0° |
| C2 | C14 | C15 | O2 | 86.0° | 180.0° |
| C2 | C14 | H2 | H3 | 118.9° | 120.1° |
| C14 | C2 | C3 | H12 | 1.2° | 0.0° |
| C14 | C2 | C1 | H14 | 0.3° | 0.0° |
| C14 | C15 | O3 | O2 | 180.0° | 180.0° |
| C15 | C14 | H2 | H3 | 118.9° | 119.9° |
| C14 | C15 | O2 | H13 | 180.0° | 180.0° |
| O3 | C15 | C14 | H2 | 26.4° | 120.0° |
| O3 | C15 | C14 | H3 | 145.7° | 120.0° |
| O3 | C15 | O2 | H13 | 0.0° | 0.0° |
| O2 | C15 | C14 | H2 | 153.6° | 60.0° |
| O2 | C15 | C14 | H3 | 34.3° | 60.0° |
| H1 | C4 | C3 | H12 | 0.8° | 0.2° |
| H4 | C6 | C7 | H6 | 172.3° | 180.0° |
| H4 | C6 | C7 | H7 | 67.5° | 60.0° |
| H5 | C6 | C7 | H6 | 53.7° | 60.0° |
| H5 | C6 | C7 | H7 | 173.9° | 180.0° |
| H6 | C7 | N | H16 | 136.2° | 135.0° |
| H7 | C7 | N | H16 | 16.0° | 105.0° |
| H8 | C9 | C10 | H9 | 1.1° | 0.1° |
| H10 | C12 | C13 | H11 | 2.4° | 0.0° |
| H14 | C1 | C | H15 | 2.3° | 0.0° |
