WBB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C9 | sing | 1.43Å | 1.41Å | |
| O1 | N | sing | 1.42Å | 1.33Å | |
| O | C8 | doub | 1.21Å | 1.17Å | |
| N | C8 | sing | 1.35Å | 1.41Å | |
| C8 | C7 | sing | 1.51Å | 1.49Å | |
| C5 | C4 | doub | 1.38Å | 1.36Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.34Å | Aromatic |
| C7 | C6 | sing | 1.51Å | 1.50Å | |
| C6 | C1 | doub | 1.38Å | 1.37Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.37Å | Aromatic |
| C1 | C2 | sing | 1.38Å | 1.34Å | Aromatic |
| C1 | C | sing | 1.51Å | 1.45Å | |
| C7 | H1 | sing | 1.09Å | 1.10Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C9 | H3 | sing | 1.09Å | 1.10Å | |
| C9 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.08Å | 1.08Å | |
| C4 | H7 | sing | 1.08Å | 1.08Å | |
| C3 | H8 | sing | 1.08Å | 1.08Å | |
| C2 | H9 | sing | 1.08Å | 1.08Å | |
| N | H10 | sing | 0.97Å | 1.00Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | O1 | N | 109.9° | 114.0° |
| O1 | C9 | H3 | 109.5° | 109.5° |
| O1 | C9 | H4 | 109.4° | 109.4° |
| O1 | C9 | H5 | 109.5° | 109.5° |
| O1 | N | C8 | 115.5° | 120.0° |
| O1 | N | H10 | 122.2° | 120.0° |
| O | C8 | N | 122.3° | 120.0° |
| O | C8 | C7 | 121.6° | 120.0° |
| N | C8 | C7 | 116.1° | 120.0° |
| C8 | N | H10 | 122.3° | 120.0° |
| C8 | C7 | C6 | 110.4° | 109.5° |
| C8 | C7 | H1 | 109.2° | 109.5° |
| C8 | C7 | H2 | 109.2° | 109.5° |
| C4 | C5 | C6 | 118.6° | 120.0° |
| C5 | C4 | C3 | 121.1° | 120.1° |
| C4 | C5 | H6 | 120.7° | 120.0° |
| C5 | C4 | H7 | 119.4° | 120.0° |
| C5 | C6 | C7 | 117.0° | 120.0° |
| C5 | C6 | C1 | 120.0° | 120.0° |
| C6 | C5 | H6 | 120.7° | 120.0° |
| C4 | C3 | C2 | 120.1° | 120.0° |
| C3 | C4 | H7 | 119.5° | 120.0° |
| C4 | C3 | H8 | 120.0° | 120.1° |
| C7 | C6 | C1 | 122.8° | 120.0° |
| C6 | C7 | H1 | 109.2° | 109.5° |
| C6 | C7 | H2 | 109.3° | 109.5° |
| C6 | C1 | C2 | 119.9° | 120.0° |
| C6 | C1 | C | 122.1° | 120.0° |
| C3 | C2 | C1 | 120.3° | 120.0° |
| C2 | C3 | H8 | 120.0° | 119.9° |
| C3 | C2 | H9 | 119.9° | 120.0° |
| C2 | C1 | C | 117.9° | 120.0° |
| C1 | C2 | H9 | 119.9° | 120.0° |
| C1 | C | H11 | 109.5° | 109.5° |
| C1 | C | H12 | 109.5° | 109.5° |
| C1 | C | H13 | 109.5° | 109.5° |
| H1 | C7 | H2 | 109.5° | 109.5° |
| H3 | C9 | H4 | 109.5° | 109.5° |
| H3 | C9 | H5 | 109.4° | 109.5° |
| H4 | C9 | H5 | 109.5° | 109.5° |
| H11 | C | H12 | 109.4° | 109.4° |
| H11 | C | H13 | 109.5° | 109.4° |
| H12 | C | H13 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | O1 | N | C8 | 150.5° | 180.0° |
| O1 | C9 | H3 | H4 | 120.0° | 120.0° |
| O1 | C9 | H3 | H5 | 120.0° | 120.0° |
| O1 | C9 | H4 | H5 | 120.0° | 120.0° |
| C9 | O1 | N | H10 | 29.5° | 0.1° |
| O1 | N | C8 | O | 28.1° | 0.0° |
| O1 | N | C8 | H10 | 180.0° | 179.9° |
| O1 | N | C8 | C7 | 151.2° | 180.0° |
| N | O1 | C9 | H3 | 180.0° | 60.0° |
| N | O1 | C9 | H4 | 60.0° | 60.0° |
| N | O1 | C9 | H5 | 60.0° | 180.0° |
| O | C8 | N | C7 | 179.3° | 180.0° |
| O | C8 | C7 | C6 | 162.9° | 0.0° |
| O | C8 | C7 | H1 | 77.0° | 120.0° |
| O | C8 | C7 | H2 | 42.7° | 120.0° |
| O | C8 | N | H10 | 151.9° | 179.9° |
| N | C8 | C7 | C6 | 17.8° | 180.0° |
| N | C8 | C7 | H1 | 102.4° | 60.0° |
| N | C8 | C7 | H2 | 138.0° | 60.0° |
| C8 | C7 | C6 | C5 | 84.0° | 95.0° |
| C8 | C7 | C6 | H1 | 120.1° | 120.0° |
| C8 | C7 | C6 | H2 | 120.2° | 120.0° |
| C8 | C7 | C6 | C1 | 100.8° | 85.0° |
| C8 | C7 | H1 | H2 | 119.6° | 120.0° |
| C7 | C8 | N | H10 | 28.8° | 0.1° |
| C4 | C5 | C6 | H6 | 180.0° | 179.7° |
| C5 | C4 | C3 | H7 | 180.0° | 179.7° |
| C4 | C5 | C6 | C7 | 174.0° | 180.0° |
| C4 | C5 | C6 | C1 | 1.3° | 0.1° |
| C5 | C4 | C3 | C2 | 0.5° | 0.6° |
| C5 | C4 | C3 | H8 | 179.4° | 180.0° |
| C6 | C5 | C4 | C3 | 0.2° | 0.3° |
| C5 | C6 | C7 | C1 | 175.2° | 179.9° |
| C5 | C6 | C1 | C2 | 1.5° | 0.1° |
| C5 | C6 | C1 | C | 179.3° | 179.8° |
| C5 | C6 | C7 | H1 | 155.8° | 145.0° |
| C5 | C6 | C7 | H2 | 36.1° | 25.0° |
| C6 | C5 | C4 | H7 | 179.7° | 180.0° |
| C4 | C3 | C2 | H8 | 180.0° | 179.5° |
| C4 | C3 | C2 | C1 | 0.3° | 0.6° |
| C3 | C4 | C5 | H6 | 179.8° | 180.0° |
| C4 | C3 | C2 | H9 | 179.7° | 179.4° |
| C7 | C6 | C1 | C2 | 173.5° | 180.0° |
| C7 | C6 | C1 | C | 5.7° | 0.3° |
| C6 | C7 | H1 | H2 | 119.6° | 120.0° |
| C7 | C6 | C5 | H6 | 5.9° | 0.3° |
| C6 | C1 | C2 | C3 | 0.7° | 0.3° |
| C6 | C1 | C2 | C | 179.2° | 179.7° |
| C1 | C6 | C7 | H1 | 19.4° | 35.0° |
| C1 | C6 | C7 | H2 | 139.1° | 154.9° |
| C1 | C6 | C5 | H6 | 178.8° | 179.8° |
| C6 | C1 | C2 | H9 | 179.3° | 179.7° |
| C6 | C1 | C | H11 | 89.6° | 89.7° |
| C6 | C1 | C | H12 | 150.4° | 30.3° |
| C6 | C1 | C | H13 | 30.4° | 150.3° |
| C3 | C2 | C1 | H9 | 180.0° | 180.0° |
| C3 | C2 | C1 | C | 180.0° | 180.0° |
| C2 | C3 | C4 | H7 | 179.5° | 179.8° |
| C1 | C2 | C3 | H8 | 179.7° | 180.0° |
| C2 | C1 | C | H11 | 89.6° | 90.0° |
| C2 | C1 | C | H12 | 30.4° | 150.1° |
| C2 | C1 | C | H13 | 150.3° | 30.0° |
| C | C1 | C2 | H9 | 0.0° | 0.0° |
| C1 | C | H11 | H12 | 120.0° | 120.0° |
| C1 | C | H11 | H13 | 120.0° | 120.0° |
| C1 | C | H12 | H13 | 120.0° | 120.1° |
| H3 | C9 | H4 | H5 | 120.0° | 120.0° |
| H6 | C5 | C4 | H7 | 0.2° | 0.3° |
| H7 | C4 | C3 | H8 | 0.6° | 0.3° |
| H8 | C3 | C2 | H9 | 0.3° | 0.0° |
| H11 | C | H12 | H13 | 120.0° | 119.9° |
