WCU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O15 | C13 | sing | 1.37Å | 1.39Å | |
| O15 | C16 | sing | 1.44Å | 1.38Å | |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C09 | sing | 1.39Å | 1.37Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.33Å | Aromatic |
| N08 | C09 | sing | 1.40Å | 1.44Å | |
| N08 | C04 | sing | 1.40Å | 1.44Å | |
| C09 | C10 | doub | 1.39Å | 1.37Å | Aromatic |
| C04 | C03 | doub | 1.39Å | 1.36Å | Aromatic |
| C04 | C05 | sing | 1.40Å | 1.38Å | Aromatic |
| C03 | C02 | sing | 1.38Å | 1.37Å | Aromatic |
| C12 | O17 | sing | 1.37Å | 1.38Å | |
| C12 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| N07 | C05 | sing | 1.40Å | 1.44Å | |
| C05 | C06 | doub | 1.39Å | 1.36Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.36Å | Aromatic |
| C02 | C01 | doub | 1.38Å | 1.37Å | Aromatic |
| C06 | C01 | sing | 1.38Å | 1.36Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C01 | H2 | sing | 1.08Å | 1.08Å | |
| C02 | H3 | sing | 1.08Å | 1.08Å | |
| C03 | H4 | sing | 1.08Å | 1.08Å | |
| C06 | H5 | sing | 1.08Å | 1.08Å | |
| N07 | H6 | sing | 0.97Å | 1.00Å | |
| N07 | H7 | sing | 0.97Å | 1.00Å | |
| N08 | H8 | sing | 0.97Å | 1.00Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| O17 | C16 | sing | 1.44Å | 1.39Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | O15 | C16 | 108.7° | 105.5° |
| O15 | C13 | C14 | 132.0° | 131.5° |
| O15 | C13 | C12 | 107.6° | 108.6° |
| O15 | C16 | H11 | 110.3° | 110.6° |
| O15 | C16 | O17 | 106.3° | 103.7° |
| O15 | C16 | H13 | 110.3° | 110.6° |
| C13 | C14 | C09 | 119.1° | 120.0° |
| C14 | C13 | C12 | 120.5° | 119.9° |
| C13 | C14 | H10 | 120.4° | 120.0° |
| C14 | C09 | N08 | 122.3° | 120.0° |
| C14 | C09 | C10 | 120.5° | 120.0° |
| C09 | C14 | H10 | 120.5° | 120.0° |
| C13 | C12 | O17 | 109.5° | 108.6° |
| C13 | C12 | C11 | 120.4° | 120.0° |
| C09 | N08 | C04 | 120.0° | 120.0° |
| N08 | C09 | C10 | 117.2° | 120.0° |
| C09 | N08 | H8 | 120.0° | 120.0° |
| N08 | C04 | C03 | 117.0° | 120.1° |
| N08 | C04 | C05 | 122.6° | 120.1° |
| C04 | N08 | H8 | 120.0° | 120.0° |
| C09 | C10 | C11 | 119.4° | 120.0° |
| C09 | C10 | H1 | 120.3° | 120.0° |
| C03 | C04 | C05 | 120.4° | 119.8° |
| C04 | C03 | C02 | 120.1° | 120.1° |
| C04 | C03 | H4 | 120.0° | 120.0° |
| C04 | C05 | N07 | 123.5° | 120.1° |
| C04 | C05 | C06 | 119.6° | 119.8° |
| C03 | C02 | C01 | 119.2° | 120.1° |
| C03 | C02 | H3 | 120.4° | 119.9° |
| C02 | C03 | H4 | 120.0° | 119.9° |
| O17 | C12 | C11 | 130.1° | 131.4° |
| C12 | O17 | C16 | 107.4° | 105.5° |
| C12 | C11 | C10 | 120.1° | 120.1° |
| C12 | C11 | H9 | 120.0° | 120.0° |
| N07 | C05 | C06 | 116.9° | 120.1° |
| C05 | N07 | H6 | 109.5° | 120.0° |
| C05 | N07 | H7 | 109.5° | 120.0° |
| C05 | C06 | C01 | 119.8° | 120.0° |
| C05 | C06 | H5 | 120.1° | 120.0° |
| C11 | C10 | H1 | 120.3° | 120.0° |
| C10 | C11 | H9 | 120.0° | 119.9° |
| C02 | C01 | C06 | 121.0° | 120.2° |
| C02 | C01 | H2 | 119.5° | 119.9° |
| C01 | C02 | H3 | 120.4° | 119.9° |
| C06 | C01 | H2 | 119.5° | 119.9° |
| C01 | C06 | H5 | 120.1° | 120.0° |
| H6 | N07 | H7 | 109.4° | 120.0° |
| H11 | C16 | O17 | 110.3° | 110.6° |
| H11 | C16 | H13 | 109.5° | 110.5° |
| O17 | C16 | H13 | 110.3° | 110.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O15 | C13 | C14 | C12 | 178.9° | 179.9° |
| O15 | C13 | C14 | C09 | 179.2° | 179.2° |
| O15 | C13 | C12 | O17 | 0.9° | 0.1° |
| O15 | C13 | C12 | C11 | 179.7° | 179.5° |
| O15 | C13 | C14 | H10 | 0.8° | 0.0° |
| C13 | O15 | C16 | H11 | 127.8° | 145.8° |
| C13 | O15 | C16 | O17 | 8.3° | 27.2° |
| C13 | O15 | C16 | H13 | 111.2° | 91.5° |
| C16 | O15 | C13 | C14 | 175.2° | 162.7° |
| C16 | O15 | C13 | C12 | 5.8° | 17.4° |
| O15 | C16 | O17 | C12 | 7.6° | 27.2° |
| O15 | C16 | H11 | O17 | 117.1° | 114.3° |
| O15 | C16 | H11 | H13 | 121.5° | 122.8° |
| O15 | C16 | O17 | H13 | 119.5° | 118.7° |
| C13 | C14 | C09 | H10 | 180.0° | 179.2° |
| C13 | C14 | C09 | N08 | 179.7° | 179.5° |
| C13 | C14 | C09 | C10 | 0.1° | 0.5° |
| C14 | C13 | C12 | O17 | 179.9° | 180.0° |
| C14 | C13 | C12 | C11 | 0.5° | 0.5° |
| C09 | C14 | C13 | C12 | 0.3° | 0.7° |
| C14 | C09 | N08 | C10 | 179.6° | 180.0° |
| C14 | C09 | N08 | C04 | 162.5° | 138.0° |
| C14 | C09 | C10 | C11 | 0.1° | 0.0° |
| C14 | C09 | C10 | H1 | 179.9° | 179.7° |
| C14 | C09 | N08 | H8 | 17.5° | 42.0° |
| C13 | C12 | O17 | C11 | 179.3° | 179.5° |
| C13 | C12 | C11 | C10 | 0.6° | 0.0° |
| C13 | C12 | C11 | H9 | 179.4° | 179.9° |
| C12 | C13 | C14 | H10 | 179.8° | 180.0° |
| C13 | C12 | O17 | C16 | 4.2° | 17.3° |
| C09 | N08 | C04 | H8 | 180.0° | 180.0° |
| C09 | N08 | C04 | C03 | 47.0° | 7.5° |
| C09 | N08 | C04 | C05 | 133.6° | 172.3° |
| N08 | C09 | C10 | C11 | 179.8° | 180.0° |
| N08 | C09 | C10 | H1 | 0.3° | 0.3° |
| N08 | C09 | C14 | H10 | 0.3° | 0.3° |
| C04 | N08 | C09 | C10 | 17.9° | 42.1° |
| N08 | C04 | C03 | C05 | 179.5° | 179.9° |
| N08 | C04 | C03 | C02 | 179.6° | 180.0° |
| N08 | C04 | C05 | N07 | 0.7° | 0.1° |
| N08 | C04 | C05 | C06 | 179.8° | 179.8° |
| N08 | C04 | C03 | H4 | 0.4° | 0.1° |
| C09 | C10 | C11 | C12 | 0.4° | 0.3° |
| C09 | C10 | C11 | H1 | 180.0° | 179.7° |
| C10 | C09 | N08 | H8 | 162.1° | 138.0° |
| C09 | C10 | C11 | H9 | 179.6° | 179.7° |
| C10 | C09 | C14 | H10 | 179.9° | 179.7° |
| C04 | C03 | C02 | H4 | 180.0° | 180.0° |
| C03 | C04 | C05 | N07 | 178.7° | 180.0° |
| C03 | C04 | C05 | C06 | 0.3° | 0.4° |
| C04 | C03 | C02 | C01 | 1.1° | 0.0° |
| C04 | C03 | C02 | H3 | 178.9° | 179.9° |
| C03 | C04 | N08 | H8 | 133.0° | 172.4° |
| C05 | C04 | C03 | C02 | 0.9° | 0.1° |
| C04 | C05 | N07 | C06 | 179.1° | 179.7° |
| C04 | C05 | C06 | C01 | 0.0° | 0.6° |
| C05 | C04 | C03 | H4 | 179.1° | 179.9° |
| C04 | C05 | C06 | H5 | 180.0° | 180.0° |
| C04 | C05 | N07 | H6 | 180.0° | 0.0° |
| C04 | C05 | N07 | H7 | 60.0° | 179.9° |
| C05 | C04 | N08 | H8 | 46.4° | 7.7° |
| C03 | C02 | C01 | H3 | 180.0° | 180.0° |
| C03 | C02 | C01 | C06 | 0.8° | 0.3° |
| C03 | C02 | C01 | H2 | 179.2° | 180.0° |
| O17 | C12 | C11 | C10 | 179.8° | 179.4° |
| O17 | C12 | C11 | H9 | 0.1° | 0.6° |
| C12 | O17 | C16 | H11 | 127.1° | 145.7° |
| C12 | O17 | C16 | H13 | 111.9° | 91.5° |
| C12 | C11 | C10 | H9 | 180.0° | 180.0° |
| C12 | C11 | C10 | H1 | 179.6° | 180.0° |
| C11 | C12 | O17 | C16 | 175.1° | 163.3° |
| N07 | C05 | C06 | C01 | 179.1° | 179.7° |
| N07 | C05 | C06 | H5 | 0.9° | 0.3° |
| C05 | N07 | H6 | H7 | 120.0° | 180.0° |
| C05 | C06 | C01 | C02 | 0.3° | 0.6° |
| C05 | C06 | C01 | H5 | 180.0° | 179.4° |
| C05 | C06 | C01 | H2 | 179.7° | 179.7° |
| C06 | C05 | N07 | H6 | 0.9° | 179.7° |
| C06 | C05 | N07 | H7 | 119.1° | 0.3° |
| C02 | C01 | C06 | H2 | 180.0° | 179.7° |
| C01 | C02 | C03 | H4 | 178.9° | 180.0° |
| C02 | C01 | C06 | H5 | 179.7° | 180.0° |
| C06 | C01 | C02 | H3 | 179.2° | 179.7° |
| H1 | C10 | C11 | H9 | 0.4° | 0.0° |
| H2 | C01 | C02 | H3 | 0.8° | 0.0° |
| H2 | C01 | C06 | H5 | 0.3° | 0.3° |
| H3 | C02 | C03 | H4 | 1.1° | 0.0° |
| H11 | C16 | O17 | H13 | 121.0° | 122.8° |
