A4W
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C03 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C02 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | CL1 | sing | 1.74Å | 1.74Å | |
| C03 | C02 | sing | 1.39Å | 1.38Å | Aromatic |
| C03 | N04 | sing | 1.40Å | 1.42Å | |
| C02 | F01 | sing | 1.35Å | 1.35Å | |
| N04 | C05 | sing | 1.35Å | 1.43Å | |
| C05 | C06 | sing | 1.51Å | 1.51Å | |
| C05 | O09 | doub | 1.21Å | 1.23Å | |
| C06 | C07 | sing | 1.53Å | 1.36Å | |
| C07 | S08 | sing | 1.81Å | 1.78Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| N04 | H2 | sing | 0.97Å | 1.00Å | |
| C06 | H3 | sing | 1.09Å | 1.10Å | |
| C06 | H4 | sing | 1.09Å | 1.10Å | |
| C07 | H5 | sing | 1.09Å | 1.10Å | |
| C07 | H6 | sing | 1.09Å | 1.10Å | |
| S08 | H7 | sing | 1.35Å | 1.30Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C11 | C10 | 119.9° | 120.1° |
| C11 | C12 | C13 | 119.6° | 120.2° |
| C12 | C11 | H8 | 120.1° | 120.0° |
| C11 | C12 | H9 | 120.2° | 119.9° |
| C11 | C10 | C03 | 120.5° | 120.0° |
| C11 | C10 | H1 | 119.7° | 120.0° |
| C10 | C11 | H8 | 120.1° | 119.9° |
| C12 | C13 | C02 | 120.8° | 120.0° |
| C12 | C13 | CL1 | 121.4° | 120.0° |
| C13 | C12 | H9 | 120.2° | 119.9° |
| C10 | C03 | C02 | 119.8° | 119.9° |
| C10 | C03 | N04 | 118.5° | 120.1° |
| C03 | C10 | H1 | 119.7° | 120.0° |
| C02 | C13 | CL1 | 117.8° | 120.0° |
| C13 | C02 | C03 | 119.4° | 119.9° |
| C13 | C02 | F01 | 119.0° | 120.0° |
| C02 | C03 | N04 | 121.7° | 120.1° |
| C03 | C02 | F01 | 121.6° | 120.1° |
| C03 | N04 | C05 | 119.1° | 120.0° |
| C03 | N04 | H2 | 120.4° | 120.0° |
| N04 | C05 | C06 | 118.3° | 120.0° |
| N04 | C05 | O09 | 121.2° | 120.0° |
| C05 | N04 | H2 | 120.5° | 120.0° |
| C06 | C05 | O09 | 120.5° | 120.0° |
| C05 | C06 | C07 | 121.1° | 109.4° |
| C05 | C06 | H3 | 106.5° | 109.5° |
| C05 | C06 | H4 | 106.5° | 109.5° |
| C06 | C07 | S08 | 122.1° | 109.4° |
| C07 | C06 | H3 | 106.5° | 109.5° |
| C07 | C06 | H4 | 106.5° | 109.5° |
| C06 | C07 | H5 | 106.2° | 109.5° |
| C06 | C07 | H6 | 106.3° | 109.5° |
| S08 | C07 | H5 | 106.2° | 109.5° |
| S08 | C07 | H6 | 106.2° | 109.5° |
| C07 | S08 | H7 | 102.0° | 103.0° |
| H3 | C06 | H4 | 109.5° | 109.5° |
| H5 | C07 | H6 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C11 | C10 | H8 | 180.0° | 180.0° |
| C11 | C12 | C13 | H9 | 180.0° | 179.9° |
| C12 | C11 | C10 | C03 | 0.5° | 0.0° |
| C11 | C12 | C13 | C02 | 0.6° | 0.3° |
| C11 | C12 | C13 | CL1 | 179.4° | 179.8° |
| C12 | C11 | C10 | H1 | 179.5° | 179.8° |
| C10 | C11 | C12 | C13 | 0.3° | 0.0° |
| C11 | C10 | C03 | H1 | 180.0° | 179.8° |
| C11 | C10 | C03 | C02 | 1.1° | 0.2° |
| C11 | C10 | C03 | N04 | 179.3° | 179.8° |
| C10 | C11 | C12 | H9 | 179.8° | 180.0° |
| C12 | C13 | C02 | CL1 | 178.8° | 179.5° |
| C12 | C13 | C02 | C03 | 1.2° | 0.5° |
| C12 | C13 | C02 | F01 | 179.3° | 179.5° |
| C13 | C12 | C11 | H8 | 179.8° | 180.0° |
| C10 | C03 | C02 | C13 | 1.4° | 0.5° |
| C10 | C03 | C02 | N04 | 178.1° | 180.0° |
| C10 | C03 | C02 | F01 | 179.1° | 179.5° |
| C10 | C03 | N04 | C05 | 125.4° | 24.8° |
| C10 | C03 | N04 | H2 | 54.6° | 155.3° |
| C03 | C10 | C11 | H8 | 179.5° | 179.9° |
| C13 | C02 | C03 | F01 | 179.5° | 180.0° |
| C13 | C02 | C03 | N04 | 179.5° | 179.5° |
| C02 | C13 | C12 | H9 | 179.4° | 179.8° |
| CL1 | C13 | C02 | C03 | 180.0° | 180.0° |
| CL1 | C13 | C02 | F01 | 0.6° | 0.0° |
| CL1 | C13 | C12 | H9 | 0.7° | 0.3° |
| C02 | C03 | N04 | C05 | 52.7° | 155.2° |
| C02 | C03 | C10 | H1 | 178.9° | 180.0° |
| C02 | C03 | N04 | H2 | 127.3° | 24.8° |
| N04 | C03 | C02 | F01 | 1.0° | 0.5° |
| C03 | N04 | C05 | H2 | 180.0° | 179.9° |
| C03 | N04 | C05 | C06 | 178.1° | 174.5° |
| C03 | N04 | C05 | O09 | 2.5° | 5.5° |
| N04 | C03 | C10 | H1 | 0.8° | 0.0° |
| N04 | C05 | C06 | O09 | 179.4° | 180.0° |
| N04 | C05 | C06 | C07 | 147.3° | 180.0° |
| N04 | C05 | C06 | H3 | 25.6° | 60.0° |
| N04 | C05 | C06 | H4 | 91.1° | 60.0° |
| C05 | C06 | C07 | H3 | 121.6° | 120.0° |
| C05 | C06 | C07 | H4 | 121.6° | 120.0° |
| C05 | C06 | C07 | S08 | 37.7° | 180.0° |
| C06 | C05 | N04 | H2 | 1.8° | 5.6° |
| C05 | C06 | H3 | H4 | 114.7° | 120.0° |
| C05 | C06 | C07 | H5 | 84.0° | 60.0° |
| C05 | C06 | C07 | H6 | 159.5° | 60.0° |
| O09 | C05 | C06 | C07 | 33.4° | 0.0° |
| O09 | C05 | N04 | H2 | 177.5° | 174.4° |
| O09 | C05 | C06 | H3 | 155.0° | 120.0° |
| O09 | C05 | C06 | H4 | 88.3° | 120.0° |
| C06 | C07 | S08 | H5 | 121.7° | 120.0° |
| C06 | C07 | S08 | H6 | 121.8° | 120.0° |
| C07 | C06 | H3 | H4 | 114.8° | 120.0° |
| C06 | C07 | H5 | H6 | 114.4° | 120.0° |
| C06 | C07 | S08 | H7 | 19.9° | 180.0° |
| S08 | C07 | C06 | H3 | 159.3° | 60.0° |
| S08 | C07 | C06 | H4 | 83.9° | 60.0° |
| S08 | C07 | H5 | H6 | 114.3° | 120.0° |
| H1 | C10 | C11 | H8 | 0.5° | 0.3° |
| H3 | C06 | C07 | H5 | 37.6° | 180.0° |
| H3 | C06 | C07 | H6 | 78.9° | 60.0° |
| H4 | C06 | C07 | H5 | 154.4° | 60.0° |
| H4 | C06 | C07 | H6 | 37.8° | 180.0° |
| H5 | C07 | S08 | H7 | 101.9° | 60.0° |
| H6 | C07 | S08 | H7 | 141.6° | 60.0° |
| H8 | C11 | C12 | H9 | 0.2° | 0.1° |
