O86
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C3 | sing | 1.74Å | 1.74Å | |
| N | C3 | doub | 1.33Å | 1.32Å | Aromatic |
| N | C2 | sing | 1.33Å | 1.33Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| S | C2 | sing | 1.76Å | 1.74Å | |
| S | C1 | sing | 1.81Å | 1.84Å | |
| C2 | N2 | doub | 1.32Å | 1.33Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.40Å | Aromatic |
| O1 | C | doub | 1.21Å | 1.34Å | |
| N2 | C5 | sing | 1.33Å | 1.33Å | Aromatic |
| C5 | N1 | sing | 1.39Å | 1.38Å | |
| C1 | C | sing | 1.51Å | 1.50Å | |
| C | O | sing | 1.34Å | 1.23Å | |
| N1 | C6 | sing | 1.40Å | 1.40Å | |
| C7 | C6 | doub | 1.39Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.38Å | Aromatic |
| C10 | O2 | sing | 1.36Å | 1.38Å | |
| O2 | C11 | sing | 1.43Å | 1.45Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C12 | C13 | sing | 1.51Å | 1.52Å | |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | H1 | sing | 1.08Å | 1.08Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| O | H6 | sing | 0.97Å | 0.95Å | |
| C19 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| C7 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| C17 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C15 | H17 | sing | 1.08Å | 1.08Å | |
| C14 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C3 | N | 115.3° | 120.3° |
| CL | C3 | C4 | 119.2° | 120.4° |
| C3 | N | C2 | 113.8° | 120.9° |
| N | C3 | C4 | 125.5° | 119.3° |
| N | C2 | S | 121.9° | 119.2° |
| N | C2 | N2 | 128.0° | 121.6° |
| C3 | C4 | C5 | 113.7° | 118.5° |
| C3 | C4 | H3 | 123.1° | 120.8° |
| C2 | S | C1 | 99.7° | 100.0° |
| S | C2 | N2 | 110.1° | 119.2° |
| S | C1 | C | 115.0° | 109.5° |
| S | C1 | H4 | 108.1° | 109.5° |
| S | C1 | H5 | 108.1° | 109.5° |
| C2 | N2 | C5 | 116.2° | 120.7° |
| C4 | C5 | N2 | 122.7° | 119.0° |
| C4 | C5 | N1 | 125.3° | 120.5° |
| C5 | C4 | H3 | 123.1° | 120.7° |
| O1 | C | C1 | 112.8° | 120.0° |
| O1 | C | O | 124.5° | 120.1° |
| N2 | C5 | N1 | 111.9° | 120.4° |
| C5 | N1 | C6 | 130.0° | 120.0° |
| C5 | N1 | H2 | 115.0° | 120.0° |
| C1 | C | O | 122.6° | 120.0° |
| C | C1 | H4 | 108.1° | 109.5° |
| C | C1 | H5 | 108.1° | 109.4° |
| C | O | H6 | 109.5° | 116.9° |
| N1 | C6 | C7 | 119.8° | 120.0° |
| N1 | C6 | C19 | 120.2° | 120.1° |
| C6 | N1 | H2 | 115.0° | 120.0° |
| C6 | C7 | C8 | 120.0° | 120.0° |
| C7 | C6 | C19 | 119.9° | 119.9° |
| C6 | C7 | H9 | 120.0° | 120.0° |
| C7 | C8 | C9 | 120.6° | 120.2° |
| C7 | C8 | H1 | 119.7° | 119.9° |
| C8 | C7 | H9 | 120.0° | 120.0° |
| C6 | C19 | C10 | 119.6° | 119.9° |
| C6 | C19 | H7 | 120.2° | 120.1° |
| C8 | C9 | C10 | 119.4° | 120.1° |
| C9 | C8 | H1 | 119.7° | 119.9° |
| C8 | C9 | H8 | 120.3° | 120.0° |
| C19 | C10 | C9 | 120.5° | 120.0° |
| C19 | C10 | O2 | 125.2° | 120.0° |
| C10 | C19 | H7 | 120.2° | 120.0° |
| C9 | C10 | O2 | 114.2° | 120.0° |
| C10 | C9 | H8 | 120.3° | 120.0° |
| C10 | O2 | C11 | 119.0° | 117.0° |
| O2 | C11 | C12 | 111.3° | 109.4° |
| O2 | C11 | H10 | 109.0° | 109.5° |
| O2 | C11 | H11 | 109.0° | 109.4° |
| C11 | C12 | C13 | 115.3° | 109.5° |
| C12 | C11 | H10 | 109.0° | 109.5° |
| C12 | C11 | H11 | 109.0° | 109.5° |
| C11 | C12 | H12 | 108.0° | 109.5° |
| C11 | C12 | H13 | 108.0° | 109.5° |
| C12 | C13 | C14 | 120.4° | 120.0° |
| C12 | C13 | C18 | 121.3° | 120.0° |
| C13 | C12 | H12 | 108.0° | 109.5° |
| C13 | C12 | H13 | 108.0° | 109.4° |
| C14 | C13 | C18 | 118.2° | 120.0° |
| C13 | C14 | C15 | 120.7° | 120.0° |
| C13 | C14 | H18 | 119.6° | 120.0° |
| C13 | C18 | C17 | 120.7° | 120.0° |
| C13 | C18 | H14 | 119.6° | 120.0° |
| C14 | C15 | C16 | 120.4° | 119.9° |
| C14 | C15 | H17 | 119.8° | 120.0° |
| C15 | C14 | H18 | 119.7° | 119.9° |
| C18 | C17 | C16 | 120.4° | 120.0° |
| C17 | C18 | H14 | 119.7° | 120.0° |
| C18 | C17 | H15 | 119.8° | 120.0° |
| C15 | C16 | C17 | 119.7° | 120.0° |
| C15 | C16 | H16 | 120.1° | 120.0° |
| C16 | C15 | H17 | 119.8° | 120.0° |
| C16 | C17 | H15 | 119.8° | 120.0° |
| C17 | C16 | H16 | 120.2° | 120.1° |
| H4 | C1 | H5 | 109.4° | 109.5° |
| H10 | C11 | H11 | 109.5° | 109.5° |
| H12 | C12 | H13 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C3 | N | C4 | 178.8° | 180.0° |
| CL | C3 | N | C2 | 177.5° | 179.9° |
| CL | C3 | C4 | C5 | 178.8° | 180.0° |
| CL | C3 | C4 | H3 | 1.2° | 0.1° |
| C3 | N | C2 | S | 178.7° | 179.7° |
| C3 | N | C2 | N2 | 1.0° | 0.2° |
| N | C3 | C4 | C5 | 0.1° | 0.0° |
| N | C3 | C4 | H3 | 179.9° | 180.0° |
| C2 | N | C3 | C4 | 1.2° | 0.0° |
| N | C2 | S | N2 | 179.7° | 179.5° |
| N | C2 | S | C1 | 177.5° | 0.5° |
| N | C2 | N2 | C5 | 0.6° | 0.5° |
| C3 | C4 | C5 | H3 | 180.0° | 179.9° |
| C3 | C4 | C5 | N2 | 1.9° | 0.3° |
| C3 | C4 | C5 | N1 | 174.0° | 180.0° |
| S | C2 | N2 | C5 | 179.7° | 180.0° |
| C2 | S | C1 | C | 90.9° | 180.0° |
| C2 | S | C1 | H4 | 148.3° | 60.0° |
| C2 | S | C1 | H5 | 29.9° | 60.0° |
| C1 | S | C2 | N2 | 2.8° | 180.0° |
| S | C1 | C | O1 | 29.6° | 0.0° |
| S | C1 | C | H4 | 120.8° | 120.0° |
| S | C1 | C | H5 | 120.8° | 120.0° |
| S | C1 | C | O | 153.5° | 180.0° |
| S | C1 | H4 | H5 | 117.5° | 120.0° |
| C2 | N2 | C5 | C4 | 2.1° | 0.6° |
| C2 | N2 | C5 | N1 | 174.2° | 179.7° |
| C4 | C5 | N2 | N1 | 176.3° | 179.7° |
| C4 | C5 | N1 | C6 | 26.7° | 174.0° |
| C4 | C5 | N1 | H2 | 153.3° | 6.0° |
| O1 | C | C1 | O | 176.9° | 180.0° |
| O1 | C | C1 | H4 | 91.3° | 120.0° |
| O1 | C | C1 | H5 | 150.4° | 120.0° |
| O1 | C | O | H6 | 0.0° | 0.0° |
| N2 | C5 | N1 | C6 | 157.1° | 5.7° |
| N2 | C5 | N1 | H2 | 22.9° | 174.3° |
| N2 | C5 | C4 | H3 | 178.1° | 179.8° |
| C5 | N1 | C6 | H2 | 180.0° | 180.0° |
| C5 | N1 | C6 | C7 | 33.9° | 143.4° |
| C5 | N1 | C6 | C19 | 147.7° | 36.3° |
| N1 | C5 | C4 | H3 | 6.0° | 0.1° |
| C | C1 | H4 | H5 | 117.5° | 120.0° |
| C1 | C | O | H6 | 176.6° | 180.0° |
| O | C | C1 | H4 | 85.7° | 60.0° |
| O | C | C1 | H5 | 32.7° | 60.0° |
| N1 | C6 | C7 | C19 | 178.4° | 179.7° |
| N1 | C6 | C7 | C8 | 179.2° | 179.7° |
| N1 | C6 | C19 | C10 | 178.0° | 180.0° |
| N1 | C6 | C19 | H7 | 2.0° | 0.0° |
| N1 | C6 | C7 | H9 | 0.8° | 0.3° |
| C6 | C7 | C8 | H9 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.9° | 0.0° |
| C7 | C6 | C19 | C10 | 0.4° | 0.3° |
| C6 | C7 | C8 | H1 | 179.1° | 179.7° |
| C7 | C6 | N1 | H2 | 146.1° | 36.6° |
| C7 | C6 | C19 | H7 | 179.6° | 179.7° |
| C8 | C7 | C6 | C19 | 0.7° | 0.0° |
| C7 | C8 | C9 | H1 | 180.0° | 179.7° |
| C7 | C8 | C9 | C10 | 0.0° | 0.3° |
| C7 | C8 | C9 | H8 | 180.0° | 179.7° |
| C6 | C19 | C10 | H7 | 180.0° | 180.0° |
| C6 | C19 | C10 | C9 | 1.4° | 0.6° |
| C6 | C19 | C10 | O2 | 176.4° | 180.0° |
| C19 | C6 | N1 | H2 | 32.3° | 143.7° |
| C19 | C6 | C7 | H9 | 179.3° | 180.0° |
| C8 | C9 | C10 | C19 | 1.2° | 0.6° |
| C8 | C9 | C10 | H8 | 180.0° | 180.0° |
| C8 | C9 | C10 | O2 | 176.9° | 180.0° |
| C9 | C8 | C7 | H9 | 179.1° | 180.0° |
| C19 | C10 | C9 | O2 | 178.0° | 179.4° |
| C19 | C10 | O2 | C11 | 21.8° | 180.0° |
| C19 | C10 | C9 | H8 | 178.8° | 179.5° |
| C9 | C10 | O2 | C11 | 156.1° | 0.5° |
| C10 | C9 | C8 | H1 | 180.0° | 180.0° |
| C9 | C10 | C19 | H7 | 178.6° | 179.5° |
| C10 | O2 | C11 | C12 | 60.1° | 180.0° |
| O2 | C10 | C19 | H7 | 3.6° | 0.0° |
| O2 | C10 | C9 | H8 | 3.1° | 0.0° |
| C10 | O2 | C11 | H10 | 60.2° | 60.0° |
| C10 | O2 | C11 | H11 | 179.6° | 60.0° |
| O2 | C11 | C12 | H10 | 120.3° | 120.0° |
| O2 | C11 | C12 | H11 | 120.3° | 120.0° |
| O2 | C11 | C12 | C13 | 90.1° | 180.0° |
| O2 | C11 | H10 | H11 | 119.1° | 120.0° |
| O2 | C11 | C12 | H12 | 30.8° | 60.0° |
| O2 | C11 | C12 | H13 | 149.0° | 60.1° |
| C11 | C12 | C13 | H12 | 120.9° | 120.1° |
| C11 | C12 | C13 | H13 | 120.8° | 119.9° |
| C11 | C12 | C13 | C14 | 168.3° | 90.0° |
| C11 | C12 | C13 | C18 | 16.4° | 89.7° |
| C12 | C11 | H10 | H11 | 119.2° | 120.1° |
| C11 | C12 | H12 | H13 | 117.3° | 120.0° |
| C12 | C13 | C14 | C18 | 175.4° | 179.7° |
| C12 | C13 | C14 | C15 | 173.7° | 179.8° |
| C12 | C13 | C18 | C17 | 174.0° | 180.0° |
| C13 | C12 | C11 | H10 | 149.6° | 60.0° |
| C13 | C12 | C11 | H11 | 30.2° | 60.1° |
| C13 | C12 | H12 | H13 | 117.4° | 120.0° |
| C12 | C13 | C18 | H14 | 6.0° | 0.0° |
| C12 | C13 | C14 | H18 | 6.2° | 0.0° |
| C13 | C14 | C15 | H18 | 180.0° | 179.7° |
| C14 | C13 | C18 | C17 | 1.4° | 0.3° |
| C13 | C14 | C15 | C16 | 0.9° | 0.5° |
| C14 | C13 | C12 | H12 | 70.8° | 30.0° |
| C14 | C13 | C12 | H13 | 47.5° | 150.0° |
| C14 | C13 | C18 | H14 | 178.6° | 179.7° |
| C13 | C14 | C15 | H17 | 179.1° | 179.7° |
| C18 | C13 | C14 | C15 | 1.7° | 0.5° |
| C13 | C18 | C17 | H14 | 180.0° | 180.0° |
| C13 | C18 | C17 | C16 | 0.3° | 0.0° |
| C18 | C13 | C12 | H12 | 104.5° | 150.2° |
| C18 | C13 | C12 | H13 | 137.2° | 30.3° |
| C13 | C18 | C17 | H15 | 179.7° | 180.0° |
| C18 | C13 | C14 | H18 | 178.3° | 179.7° |
| C14 | C15 | C16 | H17 | 180.0° | 179.8° |
| C14 | C15 | C16 | C17 | 0.3° | 0.2° |
| C14 | C15 | C16 | H16 | 179.7° | 179.7° |
| C18 | C17 | C16 | C15 | 0.6° | 0.0° |
| C18 | C17 | C16 | H15 | 180.0° | 180.0° |
| C18 | C17 | C16 | H16 | 179.4° | 180.0° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | H15 | 179.4° | 180.0° |
| C16 | C15 | C14 | H18 | 179.2° | 179.8° |
| C16 | C17 | C18 | H14 | 179.7° | 180.0° |
| C17 | C16 | C15 | H17 | 179.7° | 180.0° |
| H1 | C8 | C9 | H8 | 0.1° | 0.1° |
| H1 | C8 | C7 | H9 | 0.9° | 0.3° |
| H10 | C11 | C12 | H12 | 89.5° | 180.0° |
| H10 | C11 | C12 | H13 | 28.7° | 59.9° |
| H11 | C11 | C12 | H12 | 151.1° | 60.0° |
| H11 | C11 | C12 | H13 | 90.7° | 180.0° |
| H14 | C18 | C17 | H15 | 0.3° | 0.0° |
| H15 | C17 | C16 | H16 | 0.6° | 0.0° |
| H16 | C16 | C15 | H17 | 0.3° | 0.0° |
| H17 | C15 | C14 | H18 | 0.8° | 0.0° |
