A1AG4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C2 | sing | 1.35Å | 1.34Å | |
| C2 | C7 | doub | 1.38Å | 1.36Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C3 | C20 | sing | 1.47Å | 1.49Å | |
| C4 | C5 | sing | 1.37Å | 1.38Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | N8 | sing | 1.39Å | 1.43Å | |
| N8 | S9 | sing | 1.66Å | 1.63Å | |
| S9 | O10 | doub | 1.42Å | 1.43Å | |
| S9 | O11 | doub | 1.42Å | 1.43Å | |
| S9 | C12 | sing | 1.76Å | 1.76Å | |
| C12 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | CL19 | sing | 1.74Å | 1.74Å | |
| C15 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | CL18 | sing | 1.74Å | 1.74Å | |
| C16 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | O21 | doub | 1.22Å | 1.22Å | |
| C20 | O22 | sing | 1.35Å | 1.30Å | |
| C4 | H23 | sing | 1.08Å | 1.08Å | |
| C7 | H25 | sing | 1.08Å | 1.08Å | |
| C13 | H27 | sing | 1.08Å | 1.08Å | |
| C16 | H28 | sing | 1.08Å | 1.08Å | |
| C5 | H24 | sing | 1.08Å | 1.08Å | |
| N8 | H26 | sing | 0.97Å | 1.00Å | |
| C17 | H29 | sing | 1.08Å | 1.08Å | |
| O22 | H30 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C2 | C7 | 117.2° | 120.1° |
| F1 | C2 | C3 | 119.2° | 120.1° |
| C7 | C2 | C3 | 123.6° | 119.8° |
| C2 | C7 | C6 | 118.6° | 119.9° |
| C2 | C7 | H25 | 120.7° | 120.1° |
| C2 | C3 | C4 | 116.8° | 119.7° |
| C2 | C3 | C20 | 123.8° | 120.1° |
| C4 | C3 | C20 | 119.4° | 120.1° |
| C3 | C4 | C5 | 121.0° | 120.1° |
| C3 | C4 | H23 | 119.5° | 119.9° |
| C3 | C20 | O21 | 122.2° | 120.0° |
| C3 | C20 | O22 | 114.7° | 120.0° |
| C4 | C5 | C6 | 120.2° | 120.3° |
| C5 | C4 | H23 | 119.5° | 120.0° |
| C4 | C5 | H24 | 119.9° | 119.9° |
| C5 | C6 | C7 | 119.8° | 120.2° |
| C5 | C6 | N8 | 120.3° | 119.9° |
| C6 | C5 | H24 | 119.9° | 119.8° |
| C7 | C6 | N8 | 119.9° | 119.9° |
| C6 | C7 | H25 | 120.7° | 120.0° |
| C6 | N8 | S9 | 126.9° | 120.0° |
| C6 | N8 | H26 | 104.9° | 120.0° |
| N8 | S9 | O10 | 105.2° | 106.4° |
| N8 | S9 | O11 | 108.4° | 106.4° |
| N8 | S9 | C12 | 108.0° | 107.2° |
| S9 | N8 | H26 | 105.0° | 119.9° |
| O10 | S9 | O11 | 119.2° | 123.2° |
| O10 | S9 | C12 | 108.1° | 106.4° |
| O11 | S9 | C12 | 107.4° | 106.4° |
| S9 | C12 | C17 | 119.1° | 120.0° |
| S9 | C12 | C13 | 119.8° | 120.0° |
| C17 | C12 | C13 | 121.1° | 120.1° |
| C12 | C17 | C16 | 119.4° | 120.0° |
| C12 | C17 | H29 | 120.3° | 120.0° |
| C12 | C13 | C14 | 118.8° | 120.0° |
| C12 | C13 | H27 | 120.6° | 120.0° |
| C13 | C14 | C15 | 120.3° | 120.0° |
| C13 | C14 | CL19 | 119.0° | 120.0° |
| C14 | C13 | H27 | 120.6° | 120.0° |
| C15 | C14 | CL19 | 120.7° | 120.0° |
| C14 | C15 | C16 | 120.1° | 119.9° |
| C14 | C15 | CL18 | 121.3° | 120.1° |
| C16 | C15 | CL18 | 118.5° | 120.0° |
| C15 | C16 | C17 | 120.2° | 120.0° |
| C15 | C16 | H28 | 119.9° | 120.0° |
| C17 | C16 | H28 | 119.9° | 120.0° |
| C16 | C17 | H29 | 120.3° | 120.0° |
| O21 | C20 | O22 | 123.2° | 120.0° |
| C20 | O22 | H30 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C2 | C7 | C3 | 178.9° | 179.1° |
| F1 | C2 | C3 | C4 | 179.2° | 179.7° |
| F1 | C2 | C3 | C20 | 0.2° | 0.3° |
| F1 | C2 | C7 | C6 | 178.7° | 180.0° |
| F1 | C2 | C7 | H25 | 1.3° | 0.2° |
| C7 | C2 | C3 | C4 | 0.3° | 0.6° |
| C7 | C2 | C3 | C20 | 179.1° | 179.4° |
| C2 | C7 | C6 | C5 | 0.8° | 0.6° |
| C2 | C7 | C6 | H25 | 180.0° | 179.8° |
| C2 | C7 | C6 | N8 | 176.5° | 179.9° |
| C2 | C3 | C4 | C20 | 179.4° | 180.0° |
| C2 | C3 | C4 | C5 | 0.3° | 0.0° |
| C3 | C2 | C7 | C6 | 0.3° | 0.9° |
| C2 | C3 | C20 | O21 | 145.8° | 0.1° |
| C2 | C3 | C20 | O22 | 34.0° | 180.0° |
| C2 | C3 | C4 | H23 | 179.7° | 179.8° |
| C3 | C2 | C7 | H25 | 179.8° | 179.3° |
| C3 | C4 | C5 | H23 | 180.0° | 179.8° |
| C3 | C4 | C5 | C6 | 0.2° | 0.2° |
| C4 | C3 | C20 | O21 | 34.9° | 179.9° |
| C4 | C3 | C20 | O22 | 145.4° | 0.0° |
| C3 | C4 | C5 | H24 | 179.7° | 179.8° |
| C20 | C3 | C4 | C5 | 179.1° | 180.0° |
| C3 | C20 | O21 | O22 | 179.7° | 179.9° |
| C20 | C3 | C4 | H23 | 0.9° | 0.2° |
| C3 | C20 | O22 | H30 | 179.8° | 180.0° |
| C4 | C5 | C6 | H24 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.8° | 0.1° |
| C4 | C5 | C6 | N8 | 176.5° | 179.5° |
| C5 | C6 | C7 | N8 | 177.3° | 179.4° |
| C5 | C6 | N8 | S9 | 158.6° | 46.8° |
| C6 | C5 | C4 | H23 | 179.8° | 180.0° |
| C5 | C6 | C7 | H25 | 179.2° | 179.5° |
| C5 | C6 | N8 | H26 | 36.3° | 133.2° |
| C7 | C6 | N8 | S9 | 24.1° | 133.8° |
| C7 | C6 | C5 | H24 | 179.2° | 180.0° |
| C7 | C6 | N8 | H26 | 146.4° | 46.3° |
| C6 | N8 | S9 | H26 | 122.3° | 179.9° |
| C6 | N8 | S9 | O10 | 165.2° | 51.9° |
| C6 | N8 | S9 | O11 | 36.5° | 175.1° |
| C6 | N8 | S9 | C12 | 79.5° | 61.6° |
| N8 | C6 | C7 | H25 | 3.4° | 0.1° |
| N8 | C6 | C5 | H24 | 3.5° | 0.5° |
| N8 | S9 | O10 | O11 | 121.9° | 123.0° |
| N8 | S9 | O10 | C12 | 115.3° | 114.1° |
| N8 | S9 | O11 | C12 | 116.5° | 114.1° |
| N8 | S9 | C12 | C17 | 164.7° | 95.1° |
| N8 | S9 | C12 | C13 | 16.9° | 84.9° |
| O10 | S9 | O11 | C12 | 123.3° | 122.9° |
| O10 | S9 | C12 | C17 | 81.9° | 18.4° |
| O10 | S9 | C12 | C13 | 96.5° | 161.6° |
| O10 | S9 | N8 | H26 | 42.8° | 128.0° |
| O11 | S9 | C12 | C17 | 48.0° | 151.3° |
| O11 | S9 | C12 | C13 | 133.7° | 28.6° |
| O11 | S9 | N8 | H26 | 85.8° | 4.9° |
| S9 | C12 | C17 | C13 | 178.3° | 179.9° |
| S9 | C12 | C13 | C14 | 177.0° | 180.0° |
| S9 | C12 | C17 | C16 | 175.9° | 179.5° |
| S9 | C12 | C13 | H27 | 3.0° | 0.2° |
| C12 | S9 | N8 | H26 | 158.1° | 118.5° |
| S9 | C12 | C17 | H29 | 4.1° | 0.2° |
| C17 | C12 | C13 | C14 | 1.3° | 0.1° |
| C12 | C17 | C16 | C15 | 0.7° | 0.8° |
| C12 | C17 | C16 | H29 | 180.0° | 179.3° |
| C17 | C12 | C13 | H27 | 178.7° | 179.7° |
| C12 | C17 | C16 | H28 | 179.3° | 180.0° |
| C12 | C13 | C14 | H27 | 180.0° | 179.8° |
| C12 | C13 | C14 | C15 | 1.4° | 0.2° |
| C12 | C13 | C14 | CL19 | 175.8° | 179.8° |
| C13 | C12 | C17 | C16 | 2.4° | 0.6° |
| C13 | C12 | C17 | H29 | 177.6° | 179.8° |
| C13 | C14 | C15 | CL19 | 177.2° | 180.0° |
| C13 | C14 | C15 | C16 | 3.1° | 0.0° |
| C13 | C14 | C15 | CL18 | 174.5° | 180.0° |
| C14 | C15 | C16 | CL18 | 177.7° | 180.0° |
| C14 | C15 | C16 | C17 | 2.0° | 0.5° |
| C15 | C14 | C13 | H27 | 178.5° | 180.0° |
| C14 | C15 | C16 | H28 | 178.0° | 179.7° |
| CL19 | C14 | C15 | C16 | 174.1° | 180.0° |
| CL19 | C14 | C15 | CL18 | 8.3° | 0.0° |
| CL19 | C14 | C13 | H27 | 4.2° | 0.0° |
| C15 | C16 | C17 | H28 | 180.0° | 179.2° |
| C15 | C16 | C17 | H29 | 179.3° | 180.0° |
| CL18 | C15 | C16 | C17 | 175.7° | 179.5° |
| CL18 | C15 | C16 | H28 | 4.3° | 0.3° |
| O21 | C20 | O22 | H30 | 0.0° | 0.1° |
| H23 | C4 | C5 | H24 | 0.3° | 0.1° |
| H28 | C16 | C17 | H29 | 0.7° | 0.7° |
