A1ASR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C08 | C07 | doub | 1.38Å | 1.39Å | Aromatic |
| C08 | C09 | sing | 1.38Å | 1.38Å | Aromatic |
| C07 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
| CL10 | C09 | sing | 1.74Å | 1.79Å | |
| C09 | C04 | doub | 1.39Å | 1.39Å | Aromatic |
| C06 | C05 | doub | 1.38Å | 1.38Å | Aromatic |
| C04 | C05 | sing | 1.39Å | 1.39Å | Aromatic |
| C04 | N03 | sing | 1.40Å | 1.45Å | |
| N03 | C02 | sing | 1.35Å | 1.45Å | |
| C02 | O01 | doub | 1.22Å | 1.19Å | |
| C02 | N11 | sing | 1.35Å | 1.45Å | |
| N11 | C12 | sing | 1.40Å | 1.45Å | |
| C24 | N25 | sing | 1.34Å | 1.32Å | Aromatic |
| C24 | C23 | doub | 1.35Å | 1.38Å | Aromatic |
| N25 | C26 | doub | 1.31Å | 1.32Å | Aromatic |
| C23 | N22 | sing | 1.37Å | 1.32Å | Aromatic |
| C26 | N22 | sing | 1.36Å | 1.32Å | Aromatic |
| N22 | C21 | sing | 1.40Å | 1.33Å | |
| C12 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.51Å | 1.53Å | |
| F18 | C15 | sing | 1.40Å | 1.36Å | |
| F17 | C15 | sing | 1.40Å | 1.36Å | |
| C15 | F16 | sing | 1.40Å | 1.36Å | |
| N03 | H1 | sing | 0.97Å | 1.00Å | |
| C05 | H2 | sing | 1.08Å | 1.08Å | |
| C06 | H3 | sing | 1.08Å | 1.08Å | |
| C07 | H4 | sing | 1.08Å | 1.08Å | |
| C08 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.08Å | 1.08Å | |
| C19 | H7 | sing | 1.08Å | 1.08Å | |
| C20 | H8 | sing | 1.08Å | 1.08Å | |
| C23 | H9 | sing | 1.08Å | 1.08Å | |
| C24 | H10 | sing | 1.08Å | 1.08Å | |
| C26 | H11 | sing | 1.08Å | 1.08Å | |
| N11 | H12 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C07 | C08 | C09 | 119.9° | 120.1° |
| C08 | C07 | C06 | 120.5° | 120.2° |
| C08 | C07 | H4 | 119.8° | 119.9° |
| C07 | C08 | H5 | 120.1° | 120.0° |
| C08 | C09 | CL10 | 119.8° | 120.1° |
| C08 | C09 | C04 | 119.8° | 119.9° |
| C09 | C08 | H5 | 120.1° | 120.0° |
| C07 | C06 | C05 | 119.7° | 120.1° |
| C07 | C06 | H3 | 120.1° | 120.0° |
| C06 | C07 | H4 | 119.8° | 119.9° |
| CL10 | C09 | C04 | 120.4° | 120.0° |
| C09 | C04 | C05 | 120.1° | 119.8° |
| C09 | C04 | N03 | 120.3° | 120.1° |
| C06 | C05 | C04 | 120.0° | 119.9° |
| C06 | C05 | H2 | 120.0° | 120.0° |
| C05 | C06 | H3 | 120.1° | 119.9° |
| C05 | C04 | N03 | 119.5° | 120.1° |
| C04 | C05 | H2 | 120.0° | 120.0° |
| C04 | N03 | C02 | 114.5° | 120.0° |
| C04 | N03 | H1 | 122.8° | 120.0° |
| N03 | C02 | O01 | 121.8° | 120.0° |
| N03 | C02 | N11 | 116.1° | 120.0° |
| C02 | N03 | H1 | 122.7° | 120.0° |
| O01 | C02 | N11 | 122.1° | 120.0° |
| C02 | N11 | C12 | 124.9° | 120.0° |
| C02 | N11 | H12 | 117.6° | 120.0° |
| N11 | C12 | C21 | 118.0° | 120.1° |
| N11 | C12 | C13 | 121.5° | 120.1° |
| C12 | N11 | H12 | 117.6° | 120.0° |
| N25 | C24 | C23 | 107.4° | 108.2° |
| C24 | N25 | C26 | 107.8° | 109.4° |
| N25 | C24 | H10 | 126.3° | 125.9° |
| C24 | C23 | N22 | 106.8° | 106.8° |
| C24 | C23 | H9 | 126.6° | 126.6° |
| C23 | C24 | H10 | 126.3° | 125.9° |
| N25 | C26 | N22 | 109.7° | 108.6° |
| N25 | C26 | H11 | 125.2° | 125.8° |
| C23 | N22 | C26 | 108.3° | 107.0° |
| C23 | N22 | C21 | 125.7° | 126.5° |
| N22 | C23 | H9 | 126.6° | 126.6° |
| C26 | N22 | C21 | 126.0° | 126.5° |
| N22 | C26 | H11 | 125.2° | 125.7° |
| N22 | C21 | C12 | 119.0° | 120.1° |
| N22 | C21 | C20 | 120.9° | 120.1° |
| C21 | C12 | C13 | 120.5° | 119.8° |
| C12 | C21 | C20 | 120.1° | 119.8° |
| C12 | C13 | C14 | 119.4° | 120.0° |
| C12 | C13 | H6 | 120.3° | 120.0° |
| C21 | C20 | C19 | 119.7° | 120.0° |
| C21 | C20 | H8 | 120.2° | 120.0° |
| C13 | C14 | C19 | 120.3° | 120.2° |
| C13 | C14 | C15 | 119.8° | 119.9° |
| C14 | C13 | H6 | 120.3° | 120.0° |
| C20 | C19 | C14 | 120.1° | 120.2° |
| C20 | C19 | H7 | 119.9° | 119.9° |
| C19 | C20 | H8 | 120.1° | 120.0° |
| C19 | C14 | C15 | 119.9° | 119.9° |
| C14 | C19 | H7 | 120.0° | 119.9° |
| C14 | C15 | F18 | 109.1° | 109.5° |
| C14 | C15 | F17 | 109.5° | 109.5° |
| C14 | C15 | F16 | 109.3° | 109.5° |
| F18 | C15 | F17 | 109.7° | 109.4° |
| F18 | C15 | F16 | 109.2° | 109.5° |
| F17 | C15 | F16 | 110.1° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C07 | C08 | C09 | H5 | 180.0° | 179.8° |
| C08 | C07 | C06 | H4 | 180.0° | 180.0° |
| C07 | C08 | C09 | CL10 | 180.0° | 180.0° |
| C07 | C08 | C09 | C04 | 0.5° | 0.6° |
| C08 | C07 | C06 | C05 | 0.1° | 0.0° |
| C08 | C07 | C06 | H3 | 179.9° | 180.0° |
| C09 | C08 | C07 | C06 | 0.1° | 0.3° |
| C08 | C09 | CL10 | C04 | 179.5° | 179.3° |
| C08 | C09 | C04 | C05 | 0.8° | 0.6° |
| C08 | C09 | C04 | N03 | 179.3° | 179.7° |
| C09 | C08 | C07 | H4 | 179.8° | 179.7° |
| C07 | C06 | C05 | H3 | 180.0° | 179.9° |
| C07 | C06 | C05 | C04 | 0.4° | 0.0° |
| C07 | C06 | C05 | H2 | 179.6° | 180.0° |
| C06 | C07 | C08 | H5 | 179.9° | 180.0° |
| CL10 | C09 | C04 | C05 | 179.7° | 180.0° |
| CL10 | C09 | C04 | N03 | 1.2° | 0.4° |
| CL10 | C09 | C08 | H5 | 0.0° | 0.3° |
| C09 | C04 | C05 | C06 | 0.7° | 0.3° |
| C09 | C04 | C05 | N03 | 178.5° | 179.6° |
| C09 | C04 | N03 | C02 | 95.3° | 145.5° |
| C09 | C04 | N03 | H1 | 84.6° | 34.2° |
| C09 | C04 | C05 | H2 | 179.3° | 179.7° |
| C04 | C09 | C08 | H5 | 179.5° | 179.6° |
| C06 | C05 | C04 | H2 | 180.0° | 180.0° |
| C06 | C05 | C04 | N03 | 179.2° | 179.9° |
| C05 | C06 | C07 | H4 | 179.9° | 180.0° |
| C05 | C04 | N03 | C02 | 83.2° | 34.9° |
| C05 | C04 | N03 | H1 | 96.8° | 145.4° |
| C04 | C05 | C06 | H3 | 179.7° | 180.0° |
| C04 | N03 | C02 | H1 | 180.0° | 179.7° |
| C04 | N03 | C02 | O01 | 179.7° | 5.0° |
| C04 | N03 | C02 | N11 | 0.4° | 175.0° |
| N03 | C04 | C05 | H2 | 0.7° | 0.1° |
| N03 | C02 | O01 | N11 | 179.8° | 179.9° |
| N03 | C02 | N11 | C12 | 179.7° | 174.3° |
| N03 | C02 | N11 | H12 | 0.3° | 5.6° |
| O01 | C02 | N11 | C12 | 0.5° | 5.7° |
| O01 | C02 | N03 | H1 | 0.3° | 175.4° |
| O01 | C02 | N11 | H12 | 179.6° | 174.4° |
| C02 | N11 | C12 | H12 | 180.0° | 179.9° |
| C02 | N11 | C12 | C21 | 133.2° | 155.0° |
| C02 | N11 | C12 | C13 | 47.4° | 24.7° |
| N11 | C02 | N03 | H1 | 179.5° | 4.7° |
| N11 | C12 | C21 | N22 | 0.1° | 0.3° |
| N11 | C12 | C21 | C13 | 179.4° | 179.7° |
| N11 | C12 | C21 | C20 | 179.5° | 179.7° |
| N11 | C12 | C13 | C14 | 179.7° | 179.7° |
| N11 | C12 | C13 | H6 | 0.3° | 0.3° |
| N25 | C24 | C23 | H10 | 180.0° | 179.9° |
| N25 | C24 | C23 | N22 | 0.0° | 0.0° |
| C24 | N25 | C26 | N22 | 0.2° | 0.5° |
| N25 | C24 | C23 | H9 | 179.9° | 179.7° |
| C24 | N25 | C26 | H11 | 179.7° | 180.0° |
| C23 | C24 | N25 | C26 | 0.1° | 0.3° |
| C24 | C23 | N22 | H9 | 180.0° | 179.7° |
| C24 | C23 | N22 | C26 | 0.2° | 0.3° |
| C24 | C23 | N22 | C21 | 179.8° | 179.7° |
| N25 | C26 | N22 | C23 | 0.3° | 0.5° |
| N25 | C26 | N22 | H11 | 180.0° | 179.6° |
| N25 | C26 | N22 | C21 | 179.9° | 179.5° |
| C26 | N25 | C24 | H10 | 179.8° | 179.6° |
| C23 | N22 | C26 | C21 | 179.6° | 180.0° |
| C23 | N22 | C21 | C12 | 75.2° | 130.0° |
| C23 | N22 | C21 | C20 | 104.4° | 50.0° |
| N22 | C23 | C24 | H10 | 180.0° | 179.9° |
| C23 | N22 | C26 | H11 | 179.7° | 180.0° |
| C26 | N22 | C21 | C12 | 104.4° | 50.0° |
| C26 | N22 | C21 | C20 | 76.0° | 130.0° |
| C26 | N22 | C23 | H9 | 179.8° | 180.0° |
| N22 | C21 | C12 | C20 | 179.6° | 180.0° |
| N22 | C21 | C12 | C13 | 179.5° | 180.0° |
| N22 | C21 | C20 | C19 | 179.8° | 180.0° |
| N22 | C21 | C20 | H8 | 0.2° | 0.0° |
| C21 | N22 | C23 | H9 | 0.2° | 0.0° |
| C21 | N22 | C26 | H11 | 0.1° | 0.0° |
| C21 | C12 | C13 | C14 | 0.3° | 0.0° |
| C12 | C21 | C20 | C19 | 0.2° | 0.0° |
| C21 | C12 | C13 | H6 | 179.6° | 180.0° |
| C12 | C21 | C20 | H8 | 179.8° | 180.0° |
| C21 | C12 | N11 | H12 | 46.8° | 25.1° |
| C13 | C12 | C21 | C20 | 0.1° | 0.0° |
| C12 | C13 | C14 | H6 | 180.0° | 180.0° |
| C12 | C13 | C14 | C19 | 0.2° | 0.1° |
| C12 | C13 | C14 | C15 | 179.9° | 180.0° |
| C13 | C12 | N11 | H12 | 132.6° | 155.1° |
| C21 | C20 | C19 | H8 | 180.0° | 180.0° |
| C21 | C20 | C19 | C14 | 0.3° | 0.1° |
| C21 | C20 | C19 | H7 | 179.7° | 180.0° |
| C13 | C14 | C19 | C20 | 0.1° | 0.1° |
| C13 | C14 | C19 | C15 | 179.9° | 179.9° |
| C13 | C14 | C15 | F18 | 49.9° | 30.1° |
| C13 | C14 | C15 | F17 | 70.2° | 150.0° |
| C13 | C14 | C15 | F16 | 169.2° | 90.0° |
| C13 | C14 | C19 | H7 | 179.9° | 180.0° |
| C20 | C19 | C14 | H7 | 180.0° | 179.9° |
| C20 | C19 | C14 | C15 | 179.8° | 180.0° |
| C19 | C14 | C15 | F18 | 130.2° | 150.0° |
| C19 | C14 | C15 | F17 | 109.7° | 30.1° |
| C19 | C14 | C15 | F16 | 10.9° | 89.9° |
| C19 | C14 | C13 | H6 | 179.7° | 180.0° |
| C14 | C19 | C20 | H8 | 179.7° | 179.9° |
| C14 | C15 | F18 | F17 | 119.9° | 120.0° |
| C14 | C15 | F18 | F16 | 119.3° | 120.0° |
| C14 | C15 | F17 | F16 | 120.1° | 120.0° |
| C15 | C14 | C13 | H6 | 0.1° | 0.1° |
| C15 | C14 | C19 | H7 | 0.2° | 0.1° |
| F18 | C15 | F17 | F16 | 120.2° | 120.0° |
| H2 | C05 | C06 | H3 | 0.4° | 0.0° |
| H3 | C06 | C07 | H4 | 0.1° | 0.0° |
| H4 | C07 | C08 | H5 | 0.2° | 0.1° |
| H7 | C19 | C20 | H8 | 0.3° | 0.0° |
| H9 | C23 | C24 | H10 | 0.0° | 0.4° |
