A37
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C2 | sing | 1.38Å | 1.45Å | Aromatic |
| C | C6 | doub | 1.38Å | 1.45Å | Aromatic |
| C | H | sing | 1.08Å | 1.08Å | |
| C2 | C3 | doub | 1.38Å | 1.41Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | sing | 1.38Å | 1.46Å | Aromatic |
| C3 | CL2 | sing | 1.74Å | 1.72Å | |
| C4 | C5 | doub | 1.38Å | 1.45Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | sing | 1.38Å | 1.41Å | Aromatic |
| C5 | S | sing | 1.76Å | 1.77Å | |
| C6 | CL3 | sing | 1.74Å | 1.75Å | |
| S | O | doub | 1.42Å | 1.50Å | |
| S | O9 | doub | 1.42Å | 1.53Å | |
| S | N | sing | 1.66Å | 1.71Å | |
| N | C11 | sing | 1.38Å | 1.51Å | |
| N | HN | sing | 0.97Å | 1.00Å | |
| C11 | N12 | doub | 1.31Å | 1.38Å | Aromatic |
| C11 | O20 | sing | 1.34Å | 1.40Å | Aromatic |
| N12 | C13 | sing | 1.36Å | 1.42Å | Aromatic |
| C13 | C14 | doub | 1.40Å | 1.43Å | Aromatic |
| C13 | C19 | sing | 1.40Å | 1.48Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.44Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | CL1 | sing | 1.74Å | 1.73Å | |
| C15 | C17 | doub | 1.39Å | 1.44Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.44Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | C19 | doub | 1.39Å | 1.42Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | O20 | sing | 1.35Å | 1.40Å | Aromatic |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C | C6 | 121.0° | 120.0° |
| C2 | C | H | 119.5° | 120.0° |
| C | C2 | C3 | 118.4° | 119.9° |
| C | C2 | H2 | 120.8° | 120.0° |
| C6 | C | H | 119.5° | 120.0° |
| C | C6 | C5 | 120.1° | 120.0° |
| C | C6 | CL3 | 118.6° | 120.0° |
| C3 | C2 | H2 | 120.8° | 120.0° |
| C2 | C3 | C4 | 121.0° | 120.0° |
| C2 | C3 | CL2 | 118.6° | 119.9° |
| C4 | C3 | CL2 | 120.4° | 120.0° |
| C3 | C4 | C5 | 119.7° | 120.0° |
| C3 | C4 | H4 | 120.1° | 120.0° |
| C5 | C4 | H4 | 120.2° | 120.0° |
| C4 | C5 | C6 | 119.8° | 120.0° |
| C4 | C5 | S | 117.9° | 120.0° |
| C6 | C5 | S | 122.3° | 120.0° |
| C5 | C6 | CL3 | 121.3° | 120.0° |
| C5 | S | O | 107.3° | 105.8° |
| C5 | S | O9 | 109.0° | 105.7° |
| C5 | S | N | 109.5° | 107.4° |
| O | S | O9 | 116.5° | 125.4° |
| O | S | N | 108.6° | 105.8° |
| O9 | S | N | 105.8° | 105.7° |
| S | N | C11 | 124.3° | 120.0° |
| S | N | HN | 117.9° | 119.9° |
| C11 | N | HN | 117.8° | 120.1° |
| N | C11 | N12 | 126.0° | 125.0° |
| N | C11 | O20 | 122.9° | 124.9° |
| N12 | C11 | O20 | 111.1° | 110.1° |
| C11 | N12 | C13 | 108.0° | 108.7° |
| C11 | O20 | C19 | 107.6° | 108.2° |
| N12 | C13 | C14 | 134.3° | 133.7° |
| N12 | C13 | C19 | 105.8° | 106.6° |
| C14 | C13 | C19 | 119.9° | 119.7° |
| C13 | C14 | C15 | 118.9° | 119.7° |
| C13 | C14 | H14 | 120.5° | 120.1° |
| C13 | C19 | C18 | 120.1° | 119.9° |
| C13 | C19 | O20 | 107.5° | 106.4° |
| C15 | C14 | H14 | 120.5° | 120.2° |
| C14 | C15 | CL1 | 119.7° | 119.8° |
| C14 | C15 | C17 | 121.3° | 120.4° |
| CL1 | C15 | C17 | 119.0° | 119.8° |
| C15 | C17 | C18 | 120.1° | 120.4° |
| C15 | C17 | H17 | 120.0° | 119.8° |
| C18 | C17 | H17 | 120.0° | 119.7° |
| C17 | C18 | C19 | 119.7° | 119.9° |
| C17 | C18 | H18 | 120.1° | 120.1° |
| C19 | C18 | H18 | 120.2° | 120.0° |
| C18 | C19 | O20 | 132.4° | 133.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C | C6 | H | 180.0° | 179.6° |
| C | C2 | C3 | H2 | 180.0° | 180.0° |
| C | C2 | C3 | C4 | 0.3° | 0.1° |
| C | C2 | C3 | CL2 | 179.7° | 180.0° |
| C2 | C | C6 | C5 | 0.2° | 0.6° |
| C2 | C | C6 | CL3 | 179.8° | 180.0° |
| C6 | C | C2 | C3 | 0.4° | 0.4° |
| C6 | C | C2 | H2 | 179.6° | 179.6° |
| C | C6 | C5 | C4 | 0.1° | 0.6° |
| C | C6 | C5 | CL3 | 180.0° | 179.4° |
| C | C6 | C5 | S | 179.6° | 179.7° |
| H | C | C2 | C3 | 179.6° | 180.0° |
| H | C | C2 | H2 | 0.3° | 0.0° |
| H | C | C6 | C5 | 179.9° | 179.7° |
| H | C | C6 | CL3 | 0.1° | 0.4° |
| C2 | C3 | C4 | CL2 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.0° | 0.0° |
| C2 | C3 | C4 | H4 | 180.0° | 180.0° |
| H2 | C2 | C3 | C4 | 179.7° | 179.9° |
| H2 | C2 | C3 | CL2 | 0.3° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.2° | 0.3° |
| C3 | C4 | C5 | S | 179.6° | 180.0° |
| CL2 | C3 | C4 | C5 | 179.9° | 180.0° |
| CL2 | C3 | C4 | H4 | 0.0° | 0.1° |
| C4 | C5 | C6 | S | 179.7° | 179.7° |
| C4 | C5 | C6 | CL3 | 179.9° | 180.0° |
| C4 | C5 | S | O | 0.9° | 131.4° |
| C4 | C5 | S | O9 | 127.9° | 3.4° |
| C4 | C5 | S | N | 116.8° | 115.9° |
| H4 | C4 | C5 | C6 | 179.8° | 179.8° |
| H4 | C4 | C5 | S | 0.5° | 0.0° |
| C6 | C5 | S | O | 179.4° | 48.3° |
| C6 | C5 | S | O9 | 52.4° | 176.9° |
| C6 | C5 | S | N | 62.9° | 64.3° |
| S | C5 | C6 | CL3 | 0.4° | 0.3° |
| C5 | S | O | O9 | 122.4° | 123.1° |
| C5 | S | O | N | 118.3° | 113.8° |
| C5 | S | O9 | N | 117.7° | 113.7° |
| C5 | S | N | C11 | 87.1° | 63.2° |
| C5 | S | N | HN | 92.9° | 116.8° |
| O | S | O9 | N | 120.7° | 123.1° |
| O | S | N | C11 | 29.9° | 175.8° |
| O | S | N | HN | 150.2° | 4.2° |
| O9 | S | N | C11 | 155.6° | 49.4° |
| O9 | S | N | HN | 24.4° | 130.6° |
| S | N | C11 | HN | 180.0° | 180.0° |
| S | N | C11 | N12 | 9.5° | 5.4° |
| S | N | C11 | O20 | 170.9° | 174.7° |
| N | C11 | N12 | O20 | 179.6° | 180.0° |
| N | C11 | N12 | C13 | 179.5° | 180.0° |
| N | C11 | O20 | C19 | 179.5° | 180.0° |
| HN | N | C11 | N12 | 170.5° | 174.7° |
| HN | N | C11 | O20 | 9.1° | 5.3° |
| C11 | N12 | C13 | C14 | 179.3° | 179.7° |
| C11 | N12 | C13 | C19 | 0.0° | 0.0° |
| N12 | C11 | O20 | C19 | 0.2° | 0.0° |
| O20 | C11 | N12 | C13 | 0.1° | 0.0° |
| C11 | O20 | C19 | C13 | 0.2° | 0.0° |
| C11 | O20 | C19 | C18 | 179.8° | 180.0° |
| N12 | C13 | C14 | C19 | 179.2° | 179.6° |
| N12 | C13 | C14 | C15 | 179.8° | 179.8° |
| N12 | C13 | C14 | H14 | 0.2° | 0.0° |
| N12 | C13 | C19 | C18 | 179.8° | 180.0° |
| N12 | C13 | C19 | O20 | 0.1° | 0.0° |
| C13 | C14 | C15 | H14 | 180.0° | 179.8° |
| C13 | C14 | C15 | CL1 | 179.9° | 179.7° |
| C13 | C14 | C15 | C17 | 0.1° | 0.5° |
| C14 | C13 | C19 | C18 | 0.8° | 0.3° |
| C14 | C13 | C19 | O20 | 179.5° | 179.7° |
| C19 | C13 | C14 | C15 | 0.6° | 0.5° |
| C19 | C13 | C14 | H14 | 179.4° | 179.7° |
| C13 | C19 | C18 | C17 | 0.5° | 0.0° |
| C13 | C19 | C18 | O20 | 179.5° | 180.0° |
| C13 | C19 | C18 | H18 | 179.5° | 180.0° |
| C14 | C15 | CL1 | C17 | 179.8° | 179.7° |
| C14 | C15 | C17 | C18 | 0.3° | 0.3° |
| C14 | C15 | C17 | H17 | 179.7° | 179.8° |
| H14 | C14 | C15 | CL1 | 0.1° | 0.1° |
| H14 | C14 | C15 | C17 | 179.9° | 179.7° |
| CL1 | C15 | C17 | C18 | 179.5° | 180.0° |
| CL1 | C15 | C17 | H17 | 0.5° | 0.1° |
| C15 | C17 | C18 | H17 | 180.0° | 179.9° |
| C15 | C17 | C18 | C19 | 0.1° | 0.0° |
| C15 | C17 | C18 | H18 | 179.9° | 180.0° |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| C17 | C18 | C19 | O20 | 180.0° | 180.0° |
| H17 | C17 | C18 | C19 | 179.9° | 179.9° |
| H17 | C17 | C18 | H18 | 0.1° | 0.1° |
| H18 | C18 | C19 | O20 | 0.0° | 0.0° |
