WKY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.51Å | 1.53Å | |
| C02 | O03 | doub | 1.21Å | 1.20Å | |
| C02 | N04 | sing | 1.35Å | 1.44Å | |
| N04 | C05 | sing | 1.40Å | 1.43Å | |
| C11 | C10 | sing | 1.51Å | 1.52Å | |
| C05 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| C05 | C06 | sing | 1.39Å | 1.38Å | Aromatic |
| C10 | C09 | sing | 1.38Å | 1.38Å | Aromatic |
| C06 | C07 | doub | 1.38Å | 1.38Å | Aromatic |
| C09 | N08 | doub | 1.32Å | 1.31Å | Aromatic |
| C07 | N08 | sing | 1.32Å | 1.32Å | Aromatic |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C06 | H4 | sing | 1.08Å | 1.08Å | |
| C07 | H5 | sing | 1.08Å | 1.08Å | |
| C09 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| N04 | H10 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | O03 | 121.6° | 120.0° |
| C01 | C02 | N04 | 116.5° | 120.0° |
| C02 | C01 | H1 | 109.5° | 109.5° |
| C02 | C01 | H2 | 109.5° | 109.5° |
| C02 | C01 | H3 | 109.5° | 109.4° |
| O03 | C02 | N04 | 121.9° | 120.0° |
| C02 | N04 | C05 | 125.0° | 120.0° |
| C02 | N04 | H10 | 117.5° | 120.0° |
| N04 | C05 | C10 | 119.4° | 120.9° |
| N04 | C05 | C06 | 121.1° | 120.9° |
| C05 | N04 | H10 | 117.5° | 120.0° |
| C11 | C10 | C05 | 123.4° | 120.5° |
| C11 | C10 | C09 | 118.7° | 120.5° |
| C10 | C11 | H7 | 109.5° | 109.5° |
| C10 | C11 | H8 | 109.5° | 109.5° |
| C10 | C11 | H9 | 109.5° | 109.5° |
| C10 | C05 | C06 | 119.5° | 118.3° |
| C05 | C10 | C09 | 118.0° | 119.1° |
| C05 | C06 | C07 | 118.6° | 119.1° |
| C05 | C06 | H4 | 120.7° | 120.5° |
| C10 | C09 | N08 | 121.2° | 120.9° |
| C10 | C09 | H6 | 119.4° | 119.5° |
| C06 | C07 | N08 | 120.8° | 120.8° |
| C07 | C06 | H4 | 120.7° | 120.4° |
| C06 | C07 | H5 | 119.6° | 119.7° |
| C09 | N08 | C07 | 121.9° | 121.9° |
| N08 | C09 | H6 | 119.4° | 119.6° |
| N08 | C07 | H5 | 119.6° | 119.5° |
| H1 | C01 | H2 | 109.4° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H7 | C11 | H8 | 109.5° | 109.4° |
| H7 | C11 | H9 | 109.5° | 109.4° |
| H8 | C11 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | O03 | N04 | 178.3° | 180.0° |
| C01 | C02 | N04 | C05 | 179.6° | 175.8° |
| C02 | C01 | H1 | H2 | 120.0° | 120.0° |
| C02 | C01 | H1 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H3 | 120.0° | 119.9° |
| C01 | C02 | N04 | H10 | 0.4° | 4.2° |
| O03 | C02 | N04 | C05 | 1.3° | 4.2° |
| O03 | C02 | C01 | H1 | 0.0° | 89.9° |
| O03 | C02 | C01 | H2 | 120.0° | 150.0° |
| O03 | C02 | C01 | H3 | 120.0° | 30.0° |
| O03 | C02 | N04 | H10 | 178.7° | 175.8° |
| C02 | N04 | C05 | H10 | 180.0° | 180.0° |
| C02 | N04 | C05 | C10 | 148.7° | 146.0° |
| C02 | N04 | C05 | C06 | 30.3° | 34.1° |
| N04 | C02 | C01 | H1 | 178.4° | 90.0° |
| N04 | C02 | C01 | H2 | 61.7° | 30.0° |
| N04 | C02 | C01 | H3 | 58.3° | 150.0° |
| N04 | C05 | C10 | C11 | 0.7° | 0.3° |
| N04 | C05 | C10 | C06 | 179.1° | 180.0° |
| N04 | C05 | C10 | C09 | 179.2° | 180.0° |
| N04 | C05 | C06 | C07 | 178.2° | 180.0° |
| N04 | C05 | C06 | H4 | 1.7° | 0.0° |
| C11 | C10 | C05 | C09 | 178.5° | 179.7° |
| C11 | C10 | C05 | C06 | 179.7° | 179.7° |
| C11 | C10 | C09 | N08 | 178.9° | 179.8° |
| C11 | C10 | C09 | H6 | 1.0° | 0.3° |
| C10 | C11 | H7 | H8 | 120.0° | 120.0° |
| C10 | C11 | H7 | H9 | 120.0° | 120.0° |
| C10 | C11 | H8 | H9 | 120.0° | 120.1° |
| C10 | C05 | C06 | C07 | 2.7° | 0.0° |
| C05 | C10 | C09 | N08 | 0.4° | 0.0° |
| C10 | C05 | C06 | H4 | 177.3° | 180.0° |
| C05 | C10 | C09 | H6 | 179.6° | 180.0° |
| C05 | C10 | C11 | H7 | 89.2° | 89.7° |
| C05 | C10 | C11 | H8 | 150.8° | 30.2° |
| C05 | C10 | C11 | H9 | 30.8° | 150.3° |
| C10 | C05 | N04 | H10 | 31.3° | 34.0° |
| C06 | C05 | C10 | C09 | 1.8° | 0.0° |
| C05 | C06 | C07 | H4 | 180.0° | 180.0° |
| C05 | C06 | C07 | N08 | 2.3° | 0.0° |
| C05 | C06 | C07 | H5 | 177.6° | 180.0° |
| C06 | C05 | N04 | H10 | 149.7° | 146.0° |
| C10 | C09 | N08 | H6 | 180.0° | 179.9° |
| C10 | C09 | N08 | C07 | 0.0° | 0.0° |
| C09 | C10 | C11 | H7 | 89.3° | 90.0° |
| C09 | C10 | C11 | H8 | 30.7° | 150.0° |
| C09 | C10 | C11 | H9 | 150.7° | 30.0° |
| C06 | C07 | N08 | C09 | 1.0° | 0.0° |
| C06 | C07 | N08 | H5 | 180.0° | 180.0° |
| C09 | N08 | C07 | H5 | 179.0° | 180.0° |
| N08 | C07 | C06 | H4 | 177.7° | 180.0° |
| C07 | N08 | C09 | H6 | 180.0° | 180.0° |
| H1 | C01 | H2 | H3 | 120.0° | 120.1° |
| H4 | C06 | C07 | H5 | 2.3° | 0.0° |
| H7 | C11 | H8 | H9 | 120.0° | 119.9° |
