WBY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O13 | N03 | sing | 1.42Å | 1.40Å | |
| O12 | C04 | doub | 1.22Å | 1.18Å | |
| N03 | C04 | sing | 1.34Å | 1.45Å | |
| N03 | C02 | sing | 1.35Å | 1.44Å | |
| C04 | N05 | sing | 1.34Å | 1.47Å | |
| O01 | C02 | doub | 1.22Å | 1.19Å | |
| C02 | C07 | sing | 1.41Å | 1.52Å | |
| N05 | C06 | sing | 1.40Å | 1.48Å | |
| C07 | C06 | doub | 1.38Å | 1.41Å | Aromatic |
| C07 | S08 | sing | 1.76Å | 1.62Å | Aromatic |
| C06 | N11 | sing | 1.32Å | 1.49Å | Aromatic |
| N11 | C09 | doub | 1.29Å | 1.40Å | Aromatic |
| S08 | C09 | sing | 1.71Å | 1.64Å | Aromatic |
| C09 | C10 | sing | 1.51Å | 1.53Å | |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| N05 | H4 | sing | 0.97Å | 1.00Å | |
| O13 | H5 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O13 | N03 | C04 | 119.7° | 119.7° |
| O13 | N03 | C02 | 120.0° | 119.7° |
| N03 | O13 | H5 | 109.5° | 114.0° |
| O12 | C04 | N03 | 120.0° | 119.1° |
| O12 | C04 | N05 | 120.0° | 119.1° |
| C04 | N03 | C02 | 120.3° | 120.6° |
| N03 | C04 | N05 | 120.0° | 121.8° |
| N03 | C02 | O01 | 119.9° | 120.2° |
| N03 | C02 | C07 | 119.8° | 119.5° |
| C04 | N05 | C06 | 120.0° | 120.6° |
| C04 | N05 | H4 | 120.0° | 119.7° |
| O01 | C02 | C07 | 120.3° | 120.3° |
| C02 | C07 | C06 | 119.7° | 119.7° |
| C02 | C07 | S08 | 130.1° | 132.2° |
| N05 | C06 | C07 | 120.3° | 117.8° |
| N05 | C06 | N11 | 129.1° | 129.7° |
| C06 | N05 | H4 | 120.0° | 119.7° |
| C06 | C07 | S08 | 110.2° | 108.1° |
| C07 | C06 | N11 | 110.6° | 112.5° |
| C07 | S08 | C09 | 98.8° | 90.5° |
| C06 | N11 | C09 | 110.5° | 118.1° |
| N11 | C09 | S08 | 109.9° | 110.8° |
| N11 | C09 | C10 | 124.3° | 124.6° |
| S08 | C09 | C10 | 125.8° | 124.6° |
| C09 | C10 | H1 | 109.5° | 109.5° |
| C09 | C10 | H2 | 109.5° | 109.5° |
| C09 | C10 | H3 | 109.5° | 109.5° |
| H1 | C10 | H2 | 109.5° | 109.5° |
| H1 | C10 | H3 | 109.4° | 109.5° |
| H2 | C10 | H3 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O13 | N03 | C04 | O12 | 0.1° | 0.0° |
| O13 | N03 | C04 | C02 | 180.0° | 180.0° |
| O13 | N03 | C04 | N05 | 180.0° | 180.0° |
| O13 | N03 | C02 | O01 | 0.1° | 0.3° |
| O13 | N03 | C02 | C07 | 180.0° | 180.0° |
| O12 | C04 | N03 | N05 | 179.9° | 180.0° |
| O12 | C04 | N03 | C02 | 179.9° | 180.0° |
| O12 | C04 | N05 | C06 | 179.9° | 180.0° |
| O12 | C04 | N05 | H4 | 0.1° | 0.0° |
| C04 | N03 | C02 | O01 | 179.9° | 179.7° |
| C04 | N03 | C02 | C07 | 0.0° | 0.0° |
| N03 | C04 | N05 | C06 | 0.0° | 0.0° |
| N03 | C04 | N05 | H4 | 180.0° | 180.0° |
| C04 | N03 | O13 | H5 | 180.0° | 0.0° |
| C02 | N03 | C04 | N05 | 0.0° | 0.0° |
| N03 | C02 | O01 | C07 | 179.9° | 179.7° |
| N03 | C02 | C07 | C06 | 0.0° | 0.0° |
| N03 | C02 | C07 | S08 | 180.0° | 179.9° |
| C02 | N03 | O13 | H5 | 0.0° | 180.0° |
| C04 | N05 | C06 | H4 | 180.0° | 180.0° |
| C04 | N05 | C06 | C07 | 0.0° | 0.0° |
| C04 | N05 | C06 | N11 | 180.0° | 180.0° |
| O01 | C02 | C07 | C06 | 179.9° | 179.7° |
| O01 | C02 | C07 | S08 | 0.1° | 0.4° |
| C02 | C07 | C06 | N05 | 0.0° | 0.0° |
| C02 | C07 | C06 | S08 | 180.0° | 180.0° |
| C02 | C07 | C06 | N11 | 180.0° | 180.0° |
| C02 | C07 | S08 | C09 | 180.0° | 179.9° |
| N05 | C06 | C07 | N11 | 180.0° | 180.0° |
| N05 | C06 | C07 | S08 | 180.0° | 180.0° |
| N05 | C06 | N11 | C09 | 180.0° | 179.9° |
| C07 | C06 | N11 | C09 | 0.0° | 0.0° |
| C06 | C07 | S08 | C09 | 0.0° | 0.0° |
| C07 | C06 | N05 | H4 | 180.0° | 180.0° |
| S08 | C07 | C06 | N11 | 0.0° | 0.0° |
| C07 | S08 | C09 | N11 | 0.0° | 0.0° |
| C07 | S08 | C09 | C10 | 180.0° | 180.0° |
| C06 | N11 | C09 | S08 | 0.0° | 0.0° |
| C06 | N11 | C09 | C10 | 180.0° | 180.0° |
| N11 | C06 | N05 | H4 | 0.1° | 0.0° |
| N11 | C09 | S08 | C10 | 180.0° | 180.0° |
| N11 | C09 | C10 | H1 | 0.0° | 90.0° |
| N11 | C09 | C10 | H2 | 120.0° | 150.0° |
| N11 | C09 | C10 | H3 | 120.0° | 30.0° |
| S08 | C09 | C10 | H1 | 180.0° | 90.0° |
| S08 | C09 | C10 | H2 | 60.0° | 30.1° |
| S08 | C09 | C10 | H3 | 60.0° | 150.0° |
| C09 | C10 | H1 | H2 | 120.0° | 120.0° |
| C09 | C10 | H1 | H3 | 120.0° | 120.0° |
| C09 | C10 | H2 | H3 | 120.0° | 120.0° |
| H1 | C10 | H2 | H3 | 120.0° | 120.0° |
