WKA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O11 | N10 | sing | 1.21Å | 1.34Å | Aromatic |
| O11 | N12 | sing | 1.22Å | 1.35Å | Aromatic |
| N10 | C09 | doub | 1.31Å | 1.36Å | Aromatic |
| N12 | C13 | doub | 1.31Å | 1.37Å | Aromatic |
| C09 | C13 | sing | 1.48Å | 1.39Å | Aromatic |
| C09 | C08 | sing | 1.41Å | 1.41Å | Aromatic |
| C13 | C05 | sing | 1.46Å | 1.42Å | Aromatic |
| C08 | C07 | doub | 1.36Å | 1.39Å | Aromatic |
| C05 | N04 | sing | 1.39Å | 1.47Å | |
| C05 | C06 | doub | 1.37Å | 1.40Å | Aromatic |
| N04 | C02 | sing | 1.35Å | 1.46Å | |
| C07 | C06 | sing | 1.40Å | 1.40Å | Aromatic |
| O03 | C02 | doub | 1.21Å | 1.20Å | |
| C02 | C01 | sing | 1.51Å | 1.52Å | |
| 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 | |
| C08 | H6 | sing | 1.08Å | 1.08Å | |
| N04 | H7 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N10 | O11 | N12 | 110.3° | 116.2° |
| O11 | N10 | C09 | 107.5° | 109.1° |
| O11 | N12 | C13 | 107.4° | 109.1° |
| N10 | C09 | C13 | 107.9° | 102.7° |
| N10 | C09 | C08 | 131.5° | 138.7° |
| N12 | C13 | C09 | 107.0° | 102.9° |
| N12 | C13 | C05 | 131.9° | 138.9° |
| C13 | C09 | C08 | 120.6° | 118.6° |
| C09 | C13 | C05 | 121.1° | 118.2° |
| C09 | C08 | C07 | 118.8° | 120.1° |
| C09 | C08 | H6 | 120.6° | 120.0° |
| C13 | C05 | N04 | 116.7° | 120.7° |
| C13 | C05 | C06 | 117.5° | 118.7° |
| C08 | C07 | C06 | 120.8° | 122.7° |
| C08 | C07 | H5 | 119.6° | 118.6° |
| C07 | C08 | H6 | 120.6° | 119.9° |
| N04 | C05 | C06 | 125.8° | 120.6° |
| C05 | N04 | C02 | 127.9° | 120.0° |
| C05 | N04 | H7 | 116.0° | 120.0° |
| C05 | C06 | C07 | 121.0° | 121.7° |
| C05 | C06 | H4 | 119.5° | 119.2° |
| N04 | C02 | O03 | 118.3° | 120.0° |
| N04 | C02 | C01 | 123.7° | 120.0° |
| C02 | N04 | H7 | 116.0° | 120.0° |
| C07 | C06 | H4 | 119.5° | 119.1° |
| C06 | C07 | H5 | 119.6° | 118.6° |
| O03 | C02 | C01 | 118.0° | 120.0° |
| C02 | C01 | H1 | 109.5° | 109.5° |
| C02 | C01 | H2 | 109.4° | 109.5° |
| C02 | C01 | H3 | 109.4° | 109.5° |
| H1 | C01 | H2 | 109.5° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N10 | O11 | N12 | C13 | 0.0° | 0.0° |
| O11 | N10 | C09 | C13 | 0.9° | 0.0° |
| O11 | N10 | C09 | C08 | 179.0° | 180.0° |
| N12 | O11 | N10 | C09 | 0.5° | 0.0° |
| O11 | N12 | C13 | C09 | 0.5° | 0.1° |
| O11 | N12 | C13 | C05 | 179.8° | 180.0° |
| N10 | C09 | C13 | N12 | 0.9° | 0.1° |
| N10 | C09 | C13 | C08 | 179.9° | 179.9° |
| N10 | C09 | C13 | C05 | 179.5° | 180.0° |
| N10 | C09 | C08 | C07 | 180.0° | 179.9° |
| N10 | C09 | C08 | H6 | 0.0° | 0.0° |
| N12 | C13 | C09 | C05 | 179.7° | 180.0° |
| N12 | C13 | C09 | C08 | 179.0° | 180.0° |
| N12 | C13 | C05 | N04 | 0.8° | 0.0° |
| N12 | C13 | C05 | C06 | 178.8° | 180.0° |
| C13 | C09 | C08 | C07 | 0.1° | 0.0° |
| C09 | C13 | C05 | N04 | 179.6° | 180.0° |
| C09 | C13 | C05 | C06 | 0.7° | 0.0° |
| C13 | C09 | C08 | H6 | 179.9° | 179.9° |
| C08 | C09 | C13 | C05 | 0.7° | 0.0° |
| C09 | C08 | C07 | H6 | 180.0° | 179.9° |
| C09 | C08 | C07 | C06 | 0.3° | 0.0° |
| C09 | C08 | C07 | H5 | 179.7° | 180.0° |
| C13 | C05 | N04 | C06 | 179.6° | 180.0° |
| C13 | C05 | N04 | C02 | 178.3° | 145.3° |
| C13 | C05 | C06 | C07 | 0.3° | 0.0° |
| C13 | C05 | C06 | H4 | 179.7° | 180.0° |
| C13 | C05 | N04 | H7 | 1.7° | 34.7° |
| C08 | C07 | C06 | C05 | 0.2° | 0.0° |
| C08 | C07 | C06 | H5 | 180.0° | 180.0° |
| C08 | C07 | C06 | H4 | 179.8° | 180.0° |
| C05 | N04 | C02 | H7 | 180.0° | 179.9° |
| N04 | C05 | C06 | C07 | 179.9° | 180.0° |
| C05 | N04 | C02 | O03 | 179.8° | 4.6° |
| C05 | N04 | C02 | C01 | 0.0° | 175.5° |
| N04 | C05 | C06 | H4 | 0.1° | 0.0° |
| C06 | C05 | N04 | C02 | 1.3° | 34.8° |
| C05 | C06 | C07 | H4 | 180.0° | 180.0° |
| C05 | C06 | C07 | H5 | 179.8° | 180.0° |
| C06 | C05 | N04 | H7 | 178.7° | 145.3° |
| N04 | C02 | O03 | C01 | 179.8° | 179.9° |
| N04 | C02 | C01 | H1 | 179.8° | 0.0° |
| N04 | C02 | C01 | H2 | 59.8° | 120.0° |
| N04 | C02 | C01 | H3 | 60.2° | 120.0° |
| C06 | C07 | C08 | H6 | 179.6° | 179.9° |
| O03 | C02 | C01 | H1 | 0.0° | 180.0° |
| O03 | C02 | C01 | H2 | 120.0° | 60.0° |
| O03 | C02 | C01 | H3 | 120.0° | 60.0° |
| O03 | C02 | N04 | H7 | 0.2° | 175.5° |
| C02 | C01 | H1 | H2 | 120.0° | 120.0° |
| C02 | C01 | H1 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H3 | 119.9° | 120.0° |
| C01 | C02 | N04 | H7 | 180.0° | 4.4° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H4 | C06 | C07 | H5 | 0.2° | 0.1° |
| H5 | C07 | C08 | H6 | 0.4° | 0.0° |
