A1L8D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | O01 | doub | 1.22Å | 1.20Å | |
| N04 | C03 | sing | 1.33Å | 1.31Å | Aromatic |
| C05 | N04 | doub | 1.31Å | 1.32Å | Aromatic |
| C06 | C05 | sing | 1.39Å | 1.38Å | Aromatic |
| C07 | C06 | doub | 1.39Å | 1.38Å | Aromatic |
| C08 | C07 | sing | 1.39Å | 1.38Å | Aromatic |
| C03 | C02 | sing | 1.48Å | 1.52Å | |
| N09 | C02 | sing | 1.35Å | 1.45Å | |
| S10 | N09 | sing | 1.66Å | 1.70Å | |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| F16 | C15 | sing | 1.40Å | 1.36Å | |
| F17 | C15 | sing | 1.40Å | 1.37Å | |
| F18 | C15 | sing | 1.40Å | 1.36Å | |
| C15 | C14 | sing | 1.51Å | 1.53Å | |
| C19 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | S10 | sing | 1.76Å | 1.82Å | |
| O21 | S10 | doub | 1.42Å | 1.47Å | |
| O22 | S10 | doub | 1.42Å | 1.47Å | |
| C03 | C08 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| N09 | H091 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | C03 | 120.1° | 120.0° |
| O01 | C02 | N09 | 120.3° | 120.0° |
| C03 | N04 | C05 | 121.7° | 121.7° |
| N04 | C03 | C02 | 122.7° | 119.7° |
| N04 | C03 | C08 | 120.7° | 120.6° |
| N04 | C05 | C06 | 120.7° | 120.9° |
| N04 | C05 | H051 | 119.6° | 119.5° |
| C05 | C06 | C07 | 119.3° | 119.3° |
| C06 | C05 | H051 | 119.6° | 119.5° |
| C05 | C06 | H061 | 120.3° | 120.4° |
| C06 | C07 | C08 | 118.5° | 118.5° |
| C07 | C06 | H061 | 120.4° | 120.3° |
| C06 | C07 | H071 | 120.8° | 120.8° |
| C07 | C08 | C03 | 119.0° | 119.0° |
| C08 | C07 | H071 | 120.8° | 120.7° |
| C07 | C08 | H081 | 120.5° | 120.5° |
| C03 | C02 | N09 | 119.5° | 120.0° |
| C02 | C03 | C08 | 116.5° | 119.7° |
| C02 | N09 | S10 | 120.3° | 120.0° |
| C02 | N09 | H091 | 119.8° | 120.0° |
| N09 | S10 | C11 | 105.1° | 107.2° |
| N09 | S10 | O21 | 114.4° | 106.4° |
| N09 | S10 | O22 | 111.5° | 106.4° |
| S10 | N09 | H091 | 119.8° | 120.0° |
| C11 | C12 | C13 | 120.1° | 120.0° |
| C12 | C11 | S10 | 121.1° | 120.0° |
| C12 | C11 | C20 | 119.5° | 120.0° |
| C11 | C12 | H121 | 120.0° | 120.0° |
| C12 | C13 | C14 | 120.3° | 120.0° |
| C12 | C13 | H131 | 119.8° | 120.0° |
| C13 | C12 | H121 | 120.0° | 120.0° |
| C13 | C14 | C15 | 119.6° | 120.0° |
| C13 | C14 | C19 | 119.6° | 120.0° |
| C14 | C13 | H131 | 119.8° | 120.0° |
| F16 | C15 | F17 | 109.5° | 109.5° |
| F16 | C15 | F18 | 108.9° | 109.4° |
| F16 | C15 | C14 | 109.2° | 109.5° |
| F17 | C15 | F18 | 109.0° | 109.5° |
| F17 | C15 | C14 | 110.3° | 109.5° |
| F18 | C15 | C14 | 110.0° | 109.4° |
| C15 | C14 | C19 | 120.9° | 120.0° |
| C14 | C19 | C20 | 120.1° | 120.0° |
| C14 | C19 | H191 | 119.9° | 120.0° |
| C19 | C20 | C11 | 120.4° | 120.0° |
| C19 | C20 | H201 | 119.8° | 120.0° |
| C20 | C19 | H191 | 119.9° | 120.0° |
| C11 | S10 | O21 | 111.7° | 106.4° |
| C11 | S10 | O22 | 112.3° | 106.4° |
| S10 | C11 | C20 | 119.4° | 120.0° |
| O21 | S10 | O22 | 102.0° | 123.2° |
| C03 | C08 | H081 | 120.5° | 120.4° |
| C11 | C20 | H201 | 119.8° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C03 | N04 | 28.4° | 179.7° |
| O01 | C02 | C03 | N09 | 177.3° | 180.0° |
| O01 | C02 | N09 | S10 | 0.2° | 0.0° |
| O01 | C02 | C03 | C08 | 148.4° | 0.0° |
| O01 | C02 | N09 | H091 | 179.8° | 180.0° |
| C03 | N04 | C05 | C06 | 0.8° | 0.0° |
| N04 | C03 | C08 | C07 | 1.9° | 0.3° |
| N04 | C03 | C02 | C08 | 176.8° | 179.7° |
| N04 | C03 | C02 | N09 | 154.3° | 0.3° |
| C03 | N04 | C05 | H051 | 179.2° | 179.9° |
| N04 | C03 | C08 | H081 | 178.1° | 179.7° |
| N04 | C05 | C06 | H051 | 180.0° | 179.9° |
| N04 | C05 | C06 | C07 | 0.0° | 0.3° |
| C05 | N04 | C03 | C02 | 178.4° | 180.0° |
| C05 | N04 | C03 | C08 | 1.7° | 0.3° |
| N04 | C05 | C06 | H061 | 180.0° | 179.9° |
| C05 | C06 | C07 | H061 | 180.0° | 179.8° |
| C05 | C06 | C07 | C08 | 0.2° | 0.2° |
| C05 | C06 | C07 | H071 | 179.9° | 180.0° |
| C06 | C07 | C08 | H071 | 180.0° | 179.8° |
| C06 | C07 | C08 | C03 | 1.1° | 0.0° |
| C07 | C06 | C05 | H051 | 180.0° | 179.8° |
| C06 | C07 | C08 | H081 | 178.9° | 180.0° |
| C07 | C08 | C03 | C02 | 178.7° | 180.0° |
| C07 | C08 | C03 | H081 | 180.0° | 180.0° |
| C08 | C07 | C06 | H061 | 179.8° | 180.0° |
| C03 | C02 | N09 | S10 | 177.1° | 180.0° |
| C02 | C03 | C08 | H081 | 1.3° | 0.0° |
| C03 | C02 | N09 | H091 | 2.9° | 0.0° |
| C02 | N09 | S10 | H091 | 180.0° | 180.0° |
| C02 | N09 | S10 | C11 | 64.5° | 65.0° |
| C02 | N09 | S10 | O21 | 58.4° | 48.5° |
| C02 | N09 | S10 | O22 | 173.5° | 178.6° |
| N09 | C02 | C03 | C08 | 28.9° | 180.0° |
| N09 | S10 | C11 | C12 | 94.5° | 90.5° |
| N09 | S10 | C11 | O21 | 124.7° | 113.5° |
| N09 | S10 | C11 | O22 | 121.4° | 113.5° |
| N09 | S10 | O21 | O22 | 120.6° | 122.9° |
| N09 | S10 | C11 | C20 | 84.2° | 90.0° |
| C11 | C12 | C13 | H121 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.2° | 0.2° |
| C12 | C11 | C20 | C19 | 0.8° | 0.4° |
| C12 | C11 | S10 | C20 | 178.7° | 179.5° |
| C12 | C11 | S10 | O21 | 30.2° | 23.0° |
| C12 | C11 | S10 | O22 | 144.1° | 156.0° |
| C11 | C12 | C13 | H131 | 179.8° | 180.0° |
| C12 | C11 | C20 | H201 | 179.2° | 179.7° |
| C12 | C13 | C14 | H131 | 180.0° | 179.8° |
| C12 | C13 | C14 | C15 | 179.8° | 180.0° |
| C12 | C13 | C14 | C19 | 0.2° | 0.0° |
| C13 | C12 | C11 | S10 | 179.4° | 180.0° |
| C13 | C12 | C11 | C20 | 0.7° | 0.4° |
| C13 | C14 | C15 | F16 | 27.1° | 90.0° |
| C13 | C14 | C15 | F17 | 93.2° | 150.0° |
| C13 | C14 | C15 | F18 | 146.6° | 30.0° |
| C13 | C14 | C15 | C19 | 179.6° | 180.0° |
| C13 | C14 | C19 | C20 | 0.1° | 0.0° |
| C14 | C13 | C12 | H121 | 179.8° | 179.7° |
| C13 | C14 | C19 | H191 | 179.8° | 179.8° |
| F16 | C15 | F17 | F18 | 119.0° | 120.0° |
| F16 | C15 | F17 | C14 | 120.1° | 120.0° |
| F16 | C15 | F18 | C14 | 119.6° | 120.0° |
| F16 | C15 | C14 | C19 | 152.5° | 90.0° |
| F17 | C15 | F18 | C14 | 121.0° | 120.0° |
| F17 | C15 | C14 | C19 | 87.2° | 30.0° |
| F18 | C15 | C14 | C19 | 33.0° | 150.0° |
| C15 | C14 | C19 | C20 | 179.8° | 180.0° |
| C15 | C14 | C13 | H131 | 0.1° | 0.2° |
| C15 | C14 | C19 | H191 | 0.2° | 0.2° |
| C14 | C19 | C20 | H191 | 180.0° | 179.8° |
| C14 | C19 | C20 | C11 | 0.4° | 0.2° |
| C19 | C14 | C13 | H131 | 179.8° | 179.8° |
| C14 | C19 | C20 | H201 | 179.6° | 180.0° |
| C19 | C20 | C11 | S10 | 179.5° | 180.0° |
| C19 | C20 | C11 | H201 | 180.0° | 179.8° |
| C11 | S10 | O21 | O22 | 120.1° | 123.0° |
| S10 | C11 | C20 | H201 | 0.5° | 0.2° |
| S10 | C11 | C12 | H121 | 0.6° | 0.0° |
| C11 | S10 | N09 | H091 | 115.5° | 115.0° |
| O21 | S10 | C11 | C20 | 151.1° | 156.5° |
| O21 | S10 | N09 | H091 | 121.6° | 131.4° |
| O22 | S10 | C11 | C20 | 37.2° | 23.6° |
| O22 | S10 | N09 | H091 | 6.5° | 1.5° |
| C03 | C08 | C07 | H071 | 179.0° | 179.7° |
| C20 | C11 | C12 | H121 | 179.3° | 179.5° |
| C11 | C20 | C19 | H191 | 179.7° | 180.0° |
| H131 | C13 | C12 | H121 | 0.2° | 0.0° |
| H201 | C20 | C19 | H191 | 0.3° | 0.2° |
| H051 | C05 | C06 | H061 | 0.0° | 0.0° |
| H061 | C06 | C07 | H071 | 0.1° | 0.2° |
| H071 | C07 | C08 | H081 | 1.0° | 0.2° |
