WCB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C3 | sing | 1.53Å | 1.55Å | |
| C4 | O | sing | 1.43Å | 1.39Å | |
| C3 | N | sing | 1.47Å | 1.47Å | |
| O1 | C5 | doub | 1.21Å | 1.20Å | |
| C8 | C9 | doub | 1.33Å | 1.35Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.44Å | Aromatic |
| O | C1 | sing | 1.43Å | 1.39Å | |
| C9 | S | sing | 1.76Å | 1.69Å | Aromatic |
| C5 | N | sing | 1.35Å | 1.38Å | |
| C5 | C6 | sing | 1.51Å | 1.52Å | |
| N | C2 | sing | 1.47Å | 1.46Å | |
| C1 | C2 | sing | 1.53Å | 1.55Å | |
| C1 | C | sing | 1.53Å | 1.52Å | |
| C6 | C7 | sing | 1.51Å | 1.48Å | |
| C7 | C10 | doub | 1.33Å | 1.35Å | Aromatic |
| S | C10 | sing | 1.76Å | 1.70Å | Aromatic |
| C8 | H1 | sing | 1.08Å | 1.08Å | |
| C9 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.08Å | 1.08Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C | H15 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C4 | O | 111.2° | 109.2° |
| C4 | C3 | N | 110.4° | 108.4° |
| C3 | C4 | H6 | 109.0° | 109.5° |
| C3 | C4 | H7 | 109.0° | 109.5° |
| C4 | C3 | H8 | 109.2° | 109.6° |
| C4 | C3 | H9 | 109.2° | 109.7° |
| C4 | O | C1 | 112.3° | 114.1° |
| O | C4 | H6 | 109.1° | 109.6° |
| O | C4 | H7 | 109.0° | 109.5° |
| C3 | N | C5 | 122.8° | 121.0° |
| C3 | N | C2 | 112.9° | 118.1° |
| N | C3 | H8 | 109.3° | 109.7° |
| N | C3 | H9 | 109.3° | 109.8° |
| O1 | C5 | N | 120.2° | 120.0° |
| O1 | C5 | C6 | 121.5° | 120.0° |
| C9 | C8 | C7 | 111.8° | 114.9° |
| C8 | C9 | S | 112.2° | 109.6° |
| C9 | C8 | H1 | 124.1° | 122.6° |
| C8 | C9 | H2 | 123.9° | 125.2° |
| C8 | C7 | C6 | 122.3° | 122.5° |
| C8 | C7 | C10 | 111.6° | 114.9° |
| C7 | C8 | H1 | 124.1° | 122.5° |
| O | C1 | C2 | 109.6° | 109.2° |
| O | C1 | C | 105.9° | 109.5° |
| O | C1 | H3 | 112.1° | 109.6° |
| C9 | S | C10 | 92.1° | 91.0° |
| S | C9 | H2 | 123.9° | 125.2° |
| N | C5 | C6 | 118.3° | 120.0° |
| C5 | N | C2 | 123.0° | 121.0° |
| C5 | C6 | C7 | 111.7° | 109.4° |
| C5 | C6 | H4 | 108.9° | 109.5° |
| C5 | C6 | H5 | 108.9° | 109.5° |
| N | C2 | C1 | 110.0° | 108.4° |
| N | C2 | H10 | 109.3° | 109.7° |
| N | C2 | H11 | 109.3° | 109.7° |
| C2 | C1 | C | 109.3° | 109.5° |
| C2 | C1 | H3 | 109.8° | 109.5° |
| C1 | C2 | H10 | 109.3° | 109.7° |
| C1 | C2 | H11 | 109.3° | 109.7° |
| C | C1 | H3 | 110.1° | 109.6° |
| C1 | C | H13 | 109.5° | 109.5° |
| C1 | C | H14 | 109.4° | 109.5° |
| C1 | C | H15 | 109.4° | 109.5° |
| C6 | C7 | C10 | 126.1° | 122.5° |
| C7 | C6 | H4 | 108.9° | 109.5° |
| C7 | C6 | H5 | 108.9° | 109.5° |
| C7 | C10 | S | 112.3° | 109.6° |
| C7 | C10 | H12 | 123.9° | 125.2° |
| S | C10 | H12 | 123.8° | 125.2° |
| H4 | C6 | H5 | 109.5° | 109.5° |
| H6 | C4 | H7 | 109.5° | 109.6° |
| H8 | C3 | H9 | 109.4° | 109.7° |
| H10 | C2 | H11 | 109.5° | 109.7° |
| H13 | C | H14 | 109.4° | 109.5° |
| H13 | C | H15 | 109.5° | 109.5° |
| H14 | C | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C4 | O | H6 | 120.3° | 119.9° |
| C3 | C4 | O | H7 | 120.3° | 119.9° |
| C4 | C3 | N | H8 | 120.1° | 119.7° |
| C4 | C3 | N | H9 | 120.1° | 119.7° |
| C3 | C4 | O | C1 | 60.2° | 62.6° |
| C4 | C3 | N | C5 | 143.1° | 129.5° |
| C4 | C3 | N | C2 | 49.3° | 50.5° |
| C3 | C4 | H6 | H7 | 119.2° | 120.1° |
| C4 | C3 | H8 | H9 | 119.5° | 120.5° |
| O | C4 | C3 | N | 52.0° | 52.3° |
| C4 | O | C1 | C2 | 62.5° | 62.6° |
| C4 | O | C1 | C | 179.7° | 177.5° |
| C4 | O | C1 | H3 | 59.6° | 57.3° |
| O | C4 | H6 | H7 | 119.2° | 120.1° |
| O | C4 | C3 | H8 | 68.2° | 67.4° |
| O | C4 | C3 | H9 | 172.1° | 172.1° |
| C3 | N | C5 | O1 | 5.0° | 180.0° |
| C3 | N | C5 | C2 | 166.3° | 180.0° |
| C3 | N | C5 | C6 | 175.0° | 0.0° |
| C3 | N | C2 | C1 | 52.1° | 50.5° |
| N | C3 | C4 | H6 | 68.3° | 67.7° |
| N | C3 | C4 | H7 | 172.2° | 172.2° |
| N | C3 | H8 | H9 | 119.6° | 120.6° |
| C3 | N | C2 | H10 | 67.9° | 170.3° |
| C3 | N | C2 | H11 | 172.2° | 69.2° |
| O1 | C5 | N | C6 | 179.9° | 180.0° |
| O1 | C5 | N | C2 | 161.3° | 0.0° |
| O1 | C5 | C6 | C7 | 10.2° | 0.0° |
| O1 | C5 | C6 | H4 | 110.1° | 120.0° |
| O1 | C5 | C6 | H5 | 130.5° | 120.0° |
| C9 | C8 | C7 | H1 | 180.0° | 179.9° |
| C8 | C9 | S | H2 | 180.0° | 179.9° |
| C9 | C8 | C7 | C6 | 178.8° | 179.7° |
| C9 | C8 | C7 | C10 | 0.2° | 0.0° |
| C8 | C9 | S | C10 | 0.0° | 0.0° |
| C7 | C8 | C9 | S | 0.1° | 0.0° |
| C8 | C7 | C6 | C5 | 71.6° | 90.3° |
| C8 | C7 | C6 | C10 | 178.8° | 179.7° |
| C8 | C7 | C10 | S | 0.2° | 0.0° |
| C7 | C8 | C9 | H2 | 179.9° | 180.0° |
| C8 | C7 | C6 | H4 | 48.7° | 29.7° |
| C8 | C7 | C6 | H5 | 168.0° | 149.7° |
| C8 | C7 | C10 | H12 | 179.8° | 179.9° |
| O | C1 | C2 | N | 57.3° | 52.3° |
| O | C1 | C2 | C | 115.6° | 119.9° |
| O | C1 | C2 | H3 | 123.5° | 120.0° |
| O | C1 | C | H3 | 121.3° | 120.2° |
| C1 | O | C4 | H6 | 60.1° | 57.3° |
| C1 | O | C4 | H7 | 179.5° | 177.5° |
| O | C1 | C2 | H10 | 62.8° | 172.1° |
| O | C1 | C2 | H11 | 177.4° | 67.4° |
| O | C1 | C | H13 | 180.0° | 179.7° |
| O | C1 | C | H14 | 60.0° | 60.3° |
| O | C1 | C | H15 | 60.0° | 59.7° |
| C9 | S | C10 | C7 | 0.1° | 0.0° |
| S | C9 | C8 | H1 | 179.9° | 180.0° |
| C9 | S | C10 | H12 | 179.9° | 180.0° |
| C5 | N | C2 | C1 | 140.3° | 129.5° |
| N | C5 | C6 | C7 | 169.7° | 180.0° |
| N | C5 | C6 | H4 | 69.9° | 60.0° |
| N | C5 | C6 | H5 | 49.4° | 60.0° |
| C5 | N | C3 | H8 | 96.7° | 110.8° |
| C5 | N | C3 | H9 | 23.0° | 9.8° |
| C5 | N | C2 | H10 | 99.6° | 9.7° |
| C5 | N | C2 | H11 | 20.3° | 110.8° |
| C6 | C5 | N | C2 | 18.7° | 180.0° |
| C5 | C6 | C7 | H4 | 120.3° | 120.0° |
| C5 | C6 | C7 | H5 | 120.3° | 120.0° |
| C5 | C6 | C7 | C10 | 109.6° | 90.0° |
| C5 | C6 | H4 | H5 | 119.0° | 120.0° |
| N | C2 | C1 | H10 | 120.1° | 119.8° |
| N | C2 | C1 | H11 | 120.1° | 119.7° |
| N | C2 | C1 | C | 172.9° | 172.2° |
| N | C2 | C1 | H3 | 66.2° | 67.7° |
| C2 | N | C3 | H8 | 70.9° | 69.2° |
| C2 | N | C3 | H9 | 169.4° | 170.2° |
| N | C2 | H10 | H11 | 119.8° | 120.5° |
| C2 | C1 | C | H3 | 120.7° | 120.1° |
| C1 | C2 | H10 | H11 | 119.7° | 120.5° |
| C2 | C1 | C | H13 | 62.0° | 60.0° |
| C2 | C1 | C | H14 | 178.0° | 180.0° |
| C2 | C1 | C | H15 | 58.0° | 60.0° |
| C | C1 | C2 | H10 | 52.8° | 68.0° |
| C | C1 | C2 | H11 | 67.0° | 52.5° |
| C1 | C | H13 | H14 | 120.0° | 120.0° |
| C1 | C | H13 | H15 | 120.0° | 120.1° |
| C1 | C | H14 | H15 | 120.0° | 120.1° |
| C6 | C7 | C10 | S | 178.7° | 179.7° |
| C6 | C7 | C8 | H1 | 1.2° | 0.3° |
| C7 | C6 | H4 | H5 | 118.9° | 120.0° |
| C6 | C7 | C10 | H12 | 1.3° | 0.2° |
| C7 | C10 | S | H12 | 180.0° | 179.9° |
| C10 | C7 | C8 | H1 | 179.8° | 180.0° |
| C10 | C7 | C6 | H4 | 130.1° | 150.0° |
| C10 | C7 | C6 | H5 | 10.8° | 30.0° |
| C10 | S | C9 | H2 | 180.0° | 180.0° |
| H1 | C8 | C9 | H2 | 0.1° | 0.1° |
| H3 | C1 | C2 | H10 | 173.7° | 52.1° |
| H3 | C1 | C2 | H11 | 53.9° | 172.6° |
| H3 | C1 | C | H13 | 58.6° | 60.1° |
| H3 | C1 | C | H14 | 61.3° | 59.8° |
| H3 | C1 | C | H15 | 178.7° | 179.9° |
| H6 | C4 | C3 | H8 | 171.5° | 172.6° |
| H6 | C4 | C3 | H9 | 51.8° | 52.1° |
| H7 | C4 | C3 | H8 | 52.1° | 52.5° |
| H7 | C4 | C3 | H9 | 67.6° | 68.0° |
| H13 | C | H14 | H15 | 120.0° | 120.0° |
