WK4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C03 | N02 | sing | 1.46Å | 1.45Å | |
| O06 | C07 | sing | 1.45Å | 1.40Å | |
| O06 | C04 | sing | 1.35Å | 1.40Å | |
| C07 | C08 | sing | 1.53Å | 1.52Å | |
| N02 | C04 | sing | 1.35Å | 1.45Å | |
| N02 | C01 | sing | 1.47Å | 1.45Å | |
| C10 | C11 | doub | 1.35Å | 1.36Å | Aromatic |
| C10 | N09 | sing | 1.37Å | 1.31Å | Aromatic |
| C04 | O05 | doub | 1.22Å | 1.18Å | |
| C11 | N12 | sing | 1.34Å | 1.33Å | Aromatic |
| N09 | C08 | sing | 1.46Å | 1.46Å | |
| N09 | C13 | sing | 1.35Å | 1.34Å | Aromatic |
| N12 | C13 | doub | 1.30Å | 1.34Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C03 | H6 | sing | 1.09Å | 1.10Å | |
| C03 | H7 | sing | 1.09Å | 1.10Å | |
| C03 | H8 | sing | 1.09Å | 1.10Å | |
| C07 | H9 | sing | 1.09Å | 1.10Å | |
| C07 | H10 | sing | 1.09Å | 1.10Å | |
| C08 | H11 | sing | 1.09Å | 1.10Å | |
| C08 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C03 | N02 | C04 | 120.0° | 120.0° |
| C03 | N02 | C01 | 118.6° | 120.0° |
| N02 | C03 | H6 | 109.5° | 109.5° |
| N02 | C03 | H7 | 109.5° | 109.4° |
| N02 | C03 | H8 | 109.5° | 109.5° |
| C07 | O06 | C04 | 121.6° | 117.0° |
| O06 | C07 | C08 | 109.3° | 109.5° |
| O06 | C07 | H9 | 109.5° | 109.5° |
| O06 | C07 | H10 | 109.5° | 109.4° |
| O06 | C04 | N02 | 117.7° | 120.0° |
| O06 | C04 | O05 | 122.6° | 120.0° |
| C07 | C08 | N09 | 113.4° | 109.5° |
| C08 | C07 | H9 | 109.5° | 109.5° |
| C08 | C07 | H10 | 109.5° | 109.5° |
| C07 | C08 | H11 | 108.4° | 109.5° |
| C07 | C08 | H12 | 108.5° | 109.5° |
| C04 | N02 | C01 | 121.1° | 120.0° |
| N02 | C04 | O05 | 119.6° | 120.0° |
| N02 | C01 | H3 | 109.5° | 109.5° |
| N02 | C01 | H4 | 109.5° | 109.5° |
| N02 | C01 | H5 | 109.5° | 109.5° |
| C11 | C10 | N09 | 108.0° | 106.8° |
| C10 | C11 | N12 | 107.8° | 108.0° |
| C11 | C10 | H1 | 126.0° | 126.5° |
| C10 | C11 | H13 | 126.1° | 126.0° |
| C10 | N09 | C08 | 126.3° | 126.4° |
| C10 | N09 | C13 | 108.1° | 107.2° |
| N09 | C10 | H1 | 126.0° | 126.6° |
| C11 | N12 | C13 | 107.5° | 109.3° |
| N12 | C11 | H13 | 126.1° | 126.0° |
| C08 | N09 | C13 | 125.6° | 126.4° |
| N09 | C08 | H11 | 108.5° | 109.5° |
| N09 | C08 | H12 | 108.5° | 109.5° |
| N09 | C13 | N12 | 108.6° | 108.7° |
| N09 | C13 | H2 | 125.7° | 125.6° |
| N12 | C13 | H2 | 125.7° | 125.7° |
| H3 | C01 | H4 | 109.4° | 109.5° |
| H3 | C01 | H5 | 109.5° | 109.5° |
| H4 | C01 | H5 | 109.5° | 109.5° |
| H6 | C03 | H7 | 109.5° | 109.4° |
| H6 | C03 | H8 | 109.4° | 109.5° |
| H7 | C03 | H8 | 109.5° | 109.5° |
| H9 | C07 | H10 | 109.5° | 109.5° |
| H11 | C08 | H12 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C03 | N02 | C04 | O06 | 4.8° | 180.0° |
| C03 | N02 | C04 | C01 | 174.3° | 180.0° |
| C03 | N02 | C04 | O05 | 174.2° | 0.0° |
| C03 | N02 | C01 | H3 | 180.0° | 90.0° |
| C03 | N02 | C01 | H4 | 60.0° | 150.0° |
| C03 | N02 | C01 | H5 | 60.0° | 30.0° |
| N02 | C03 | H6 | H7 | 120.0° | 119.9° |
| N02 | C03 | H6 | H8 | 120.0° | 120.1° |
| N02 | C03 | H7 | H8 | 120.0° | 120.0° |
| O06 | C07 | C08 | H9 | 120.0° | 120.0° |
| O06 | C07 | C08 | H10 | 120.0° | 119.9° |
| C07 | O06 | C04 | N02 | 173.9° | 180.0° |
| C07 | O06 | C04 | O05 | 7.1° | 0.0° |
| O06 | C07 | C08 | N09 | 64.0° | 180.0° |
| O06 | C07 | H9 | H10 | 120.1° | 120.0° |
| O06 | C07 | C08 | H11 | 175.4° | 60.0° |
| O06 | C07 | C08 | H12 | 56.6° | 59.9° |
| C04 | O06 | C07 | C08 | 86.1° | 180.0° |
| O06 | C04 | N02 | O05 | 179.0° | 179.9° |
| O06 | C04 | N02 | C01 | 179.1° | 0.0° |
| C04 | O06 | C07 | H9 | 153.9° | 60.0° |
| C04 | O06 | C07 | H10 | 33.9° | 60.0° |
| C07 | C08 | N09 | C10 | 70.3° | 90.0° |
| C07 | C08 | N09 | H11 | 120.6° | 120.0° |
| C07 | C08 | N09 | H12 | 120.6° | 120.0° |
| C07 | C08 | N09 | C13 | 112.1° | 90.1° |
| C08 | C07 | H9 | H10 | 120.1° | 120.0° |
| C07 | C08 | H11 | H12 | 118.2° | 119.9° |
| C04 | N02 | C01 | H3 | 5.7° | 90.0° |
| C04 | N02 | C01 | H4 | 125.6° | 30.0° |
| C04 | N02 | C01 | H5 | 114.3° | 150.0° |
| C04 | N02 | C03 | H6 | 180.0° | 60.0° |
| C04 | N02 | C03 | H7 | 60.0° | 180.0° |
| C04 | N02 | C03 | H8 | 60.0° | 60.0° |
| C01 | N02 | C04 | O05 | 0.1° | 180.0° |
| N02 | C01 | H3 | H4 | 120.0° | 120.0° |
| N02 | C01 | H3 | H5 | 120.0° | 120.0° |
| N02 | C01 | H4 | H5 | 120.0° | 120.0° |
| C01 | N02 | C03 | H6 | 5.6° | 120.0° |
| C01 | N02 | C03 | H7 | 125.6° | 0.0° |
| C01 | N02 | C03 | H8 | 114.4° | 120.0° |
| C11 | C10 | N09 | H1 | 180.0° | 179.8° |
| C10 | C11 | N12 | H13 | 180.0° | 179.9° |
| C11 | C10 | N09 | C08 | 179.9° | 179.9° |
| C11 | C10 | N09 | C13 | 1.9° | 0.0° |
| C10 | C11 | N12 | C13 | 0.9° | 0.0° |
| N09 | C10 | C11 | N12 | 1.7° | 0.0° |
| C10 | N09 | C08 | C13 | 177.7° | 179.9° |
| C10 | N09 | C13 | N12 | 1.3° | 0.0° |
| C10 | N09 | C13 | H2 | 178.7° | 180.0° |
| C10 | N09 | C08 | H11 | 50.3° | 30.0° |
| C10 | N09 | C08 | H12 | 169.1° | 150.0° |
| N09 | C10 | C11 | H13 | 178.3° | 179.9° |
| C11 | N12 | C13 | N09 | 0.2° | 0.0° |
| N12 | C11 | C10 | H1 | 178.2° | 179.8° |
| C11 | N12 | C13 | H2 | 179.7° | 180.0° |
| C08 | N09 | C13 | N12 | 179.3° | 180.0° |
| C08 | N09 | C10 | H1 | 0.1° | 0.2° |
| C08 | N09 | C13 | H2 | 0.6° | 0.1° |
| N09 | C08 | C07 | H9 | 56.0° | 60.0° |
| N09 | C08 | C07 | H10 | 176.0° | 60.0° |
| N09 | C08 | H11 | H12 | 118.2° | 120.0° |
| N09 | C13 | N12 | H2 | 180.0° | 179.9° |
| C13 | N09 | C10 | H1 | 178.1° | 179.7° |
| C13 | N09 | C08 | H11 | 127.4° | 149.9° |
| C13 | N09 | C08 | H12 | 8.6° | 29.9° |
| C13 | N12 | C11 | H13 | 179.1° | 180.0° |
| H1 | C10 | C11 | H13 | 1.7° | 0.3° |
| H3 | C01 | H4 | H5 | 120.0° | 120.0° |
| H6 | C03 | H7 | H8 | 120.0° | 120.0° |
| H9 | C07 | C08 | H11 | 64.6° | 60.0° |
| H9 | C07 | C08 | H12 | 176.6° | 179.9° |
| H10 | C07 | C08 | H11 | 55.5° | 179.9° |
| H10 | C07 | C08 | H12 | 63.3° | 60.0° |
