WBQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C3 | doub | 1.38Å | 1.37Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.37Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.37Å | Aromatic |
| C5 | C6 | doub | 1.39Å | 1.37Å | Aromatic |
| C2 | C1 | doub | 1.39Å | 1.35Å | Aromatic |
| O1 | C7 | doub | 1.21Å | 1.20Å | |
| C6 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | N | sing | 1.40Å | 1.38Å | |
| C1 | O | sing | 1.36Å | 1.35Å | |
| C7 | N | sing | 1.35Å | 1.41Å | |
| C7 | C8 | sing | 1.51Å | 1.51Å | |
| C | O | sing | 1.43Å | 1.42Å | |
| C10 | C9 | sing | 1.53Å | 1.52Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C9 | C8 | sing | 1.53Å | 1.52Å | |
| C11 | C12 | sing | 1.51Å | 1.54Å | |
| O2 | C12 | doub | 1.21Å | 1.23Å | |
| C12 | O3 | sing | 1.34Å | 1.23Å | |
| C8 | H1 | sing | 1.09Å | 1.10Å | |
| C8 | H2 | sing | 1.09Å | 1.10Å | |
| C9 | H3 | sing | 1.09Å | 1.10Å | |
| C9 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C3 | H7 | sing | 1.08Å | 1.08Å | |
| O3 | H8 | sing | 0.97Å | 0.95Å | |
| C2 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| N | H14 | sing | 0.97Å | 1.00Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| C | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C4 | C5 | 120.6° | 120.2° |
| C4 | C3 | C2 | 120.0° | 120.2° |
| C3 | C4 | H6 | 119.7° | 119.9° |
| C4 | C3 | H7 | 120.0° | 120.0° |
| C4 | C5 | C6 | 120.3° | 120.0° |
| C4 | C5 | H5 | 119.9° | 120.0° |
| C5 | C4 | H6 | 119.7° | 119.9° |
| C3 | C2 | C1 | 119.2° | 120.0° |
| C2 | C3 | H7 | 120.0° | 119.8° |
| C3 | C2 | H9 | 120.4° | 120.0° |
| C5 | C6 | C1 | 118.4° | 119.8° |
| C5 | C6 | N | 122.7° | 120.1° |
| C6 | C5 | H5 | 119.9° | 120.0° |
| C2 | C1 | C6 | 121.4° | 119.8° |
| C2 | C1 | O | 119.0° | 120.1° |
| C1 | C2 | H9 | 120.4° | 120.0° |
| O1 | C7 | N | 122.7° | 120.0° |
| O1 | C7 | C8 | 124.4° | 120.0° |
| C1 | C6 | N | 118.9° | 120.1° |
| C6 | C1 | O | 119.6° | 120.1° |
| C6 | N | C7 | 127.1° | 120.0° |
| C6 | N | H14 | 116.4° | 120.0° |
| C1 | O | C | 114.0° | 117.0° |
| N | C7 | C8 | 112.9° | 120.0° |
| C7 | N | H14 | 116.5° | 120.0° |
| C7 | C8 | C9 | 117.9° | 109.5° |
| C7 | C8 | H1 | 107.3° | 109.5° |
| C7 | C8 | H2 | 107.3° | 109.4° |
| O | C | H15 | 109.5° | 109.5° |
| O | C | H16 | 109.5° | 109.5° |
| O | C | H17 | 109.5° | 109.5° |
| C9 | C10 | C11 | 112.0° | 109.4° |
| C10 | C9 | C8 | 109.2° | 109.5° |
| C10 | C9 | H3 | 109.5° | 109.5° |
| C10 | C9 | H4 | 109.5° | 109.5° |
| C9 | C10 | H12 | 108.8° | 109.5° |
| C9 | C10 | H13 | 108.8° | 109.5° |
| C10 | C11 | C12 | 111.0° | 109.4° |
| C10 | C11 | H10 | 109.1° | 109.5° |
| C10 | C11 | H11 | 109.1° | 109.5° |
| C11 | C10 | H12 | 108.8° | 109.5° |
| C11 | C10 | H13 | 108.8° | 109.5° |
| C9 | C8 | H1 | 107.3° | 109.5° |
| C9 | C8 | H2 | 107.4° | 109.5° |
| C8 | C9 | H3 | 109.6° | 109.5° |
| C8 | C9 | H4 | 109.5° | 109.4° |
| C11 | C12 | O2 | 116.5° | 120.0° |
| C11 | C12 | O3 | 117.4° | 120.0° |
| C12 | C11 | H10 | 109.1° | 109.4° |
| C12 | C11 | H11 | 109.1° | 109.5° |
| O2 | C12 | O3 | 126.1° | 120.0° |
| C12 | O3 | H8 | 109.5° | 117.0° |
| H1 | C8 | H2 | 109.5° | 109.4° |
| H3 | C9 | H4 | 109.4° | 109.5° |
| H10 | C11 | H11 | 109.5° | 109.5° |
| H12 | C10 | H13 | 109.5° | 109.5° |
| H15 | C | H16 | 109.5° | 109.4° |
| H15 | C | H17 | 109.5° | 109.5° |
| H16 | C | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C4 | C5 | H6 | 180.0° | 179.7° |
| C4 | C3 | C2 | H7 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 0.8° | 0.3° |
| C4 | C3 | C2 | C1 | 0.9° | 0.0° |
| C3 | C4 | C5 | H5 | 179.2° | 179.8° |
| C4 | C3 | C2 | H9 | 179.1° | 180.0° |
| C5 | C4 | C3 | C2 | 0.1° | 0.3° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C1 | 0.7° | 0.0° |
| C4 | C5 | C6 | N | 176.8° | 179.9° |
| C5 | C4 | C3 | H7 | 179.9° | 180.0° |
| C3 | C2 | C1 | H9 | 180.0° | 180.0° |
| C3 | C2 | C1 | C6 | 0.9° | 0.3° |
| C3 | C2 | C1 | O | 177.1° | 180.0° |
| C2 | C3 | C4 | H6 | 179.9° | 180.0° |
| C5 | C6 | C1 | C2 | 0.1° | 0.3° |
| C5 | C6 | C1 | N | 177.7° | 179.9° |
| C5 | C6 | C1 | O | 178.0° | 180.0° |
| C5 | C6 | N | C7 | 12.1° | 34.7° |
| C6 | C5 | C4 | H6 | 179.3° | 180.0° |
| C5 | C6 | N | H14 | 167.9° | 145.3° |
| C2 | C1 | C6 | O | 178.1° | 179.7° |
| C2 | C1 | C6 | N | 177.8° | 179.8° |
| C2 | C1 | O | C | 26.0° | 0.3° |
| C1 | C2 | C3 | H7 | 179.1° | 179.7° |
| O1 | C7 | N | C6 | 0.0° | 4.7° |
| O1 | C7 | N | C8 | 179.6° | 179.8° |
| O1 | C7 | C8 | C9 | 21.7° | 0.2° |
| O1 | C7 | C8 | H1 | 142.9° | 120.3° |
| O1 | C7 | C8 | H2 | 99.5° | 119.8° |
| O1 | C7 | N | H14 | 180.0° | 175.3° |
| C1 | C6 | N | C7 | 170.4° | 145.2° |
| C6 | C1 | O | C | 155.8° | 180.0° |
| C1 | C6 | C5 | H5 | 179.3° | 179.9° |
| C6 | C1 | C2 | H9 | 179.1° | 179.7° |
| C1 | C6 | N | H14 | 9.6° | 34.8° |
| N | C6 | C1 | O | 0.3° | 0.1° |
| C6 | N | C7 | H14 | 180.0° | 180.0° |
| C6 | N | C7 | C8 | 179.6° | 175.5° |
| N | C6 | C5 | H5 | 3.2° | 0.0° |
| O | C1 | C2 | H9 | 2.9° | 0.0° |
| C1 | O | C | H15 | 180.0° | 180.0° |
| C1 | O | C | H16 | 60.0° | 60.0° |
| C1 | O | C | H17 | 60.0° | 60.0° |
| N | C7 | C8 | C9 | 158.8° | 180.0° |
| N | C7 | C8 | H1 | 37.6° | 59.9° |
| N | C7 | C8 | H2 | 80.0° | 60.0° |
| C7 | C8 | C9 | C10 | 87.5° | 180.0° |
| C7 | C8 | C9 | H1 | 121.2° | 120.1° |
| C7 | C8 | C9 | H2 | 121.2° | 119.9° |
| C7 | C8 | H1 | H2 | 116.2° | 119.9° |
| C7 | C8 | C9 | H3 | 32.5° | 60.0° |
| C7 | C8 | C9 | H4 | 152.5° | 60.0° |
| C8 | C7 | N | H14 | 0.4° | 4.5° |
| O | C | H15 | H16 | 120.0° | 120.0° |
| O | C | H15 | H17 | 120.0° | 120.0° |
| O | C | H16 | H17 | 120.0° | 120.0° |
| C9 | C10 | C11 | H12 | 120.4° | 120.0° |
| C9 | C10 | C11 | H13 | 120.4° | 120.0° |
| C10 | C9 | C8 | H3 | 120.0° | 120.0° |
| C10 | C9 | C8 | H4 | 120.0° | 120.0° |
| C9 | C10 | C11 | C12 | 88.7° | 180.0° |
| C10 | C9 | C8 | H1 | 33.7° | 60.0° |
| C10 | C9 | C8 | H2 | 151.3° | 60.0° |
| C10 | C9 | H3 | H4 | 120.1° | 120.0° |
| C9 | C10 | C11 | H10 | 151.0° | 60.0° |
| C9 | C10 | C11 | H11 | 31.5° | 60.0° |
| C9 | C10 | H12 | H13 | 118.8° | 120.0° |
| C11 | C10 | C9 | C8 | 53.0° | 180.0° |
| C10 | C11 | C12 | H10 | 120.2° | 120.0° |
| C10 | C11 | C12 | H11 | 120.2° | 120.1° |
| C10 | C11 | C12 | O2 | 18.0° | 0.1° |
| C10 | C11 | C12 | O3 | 162.9° | 180.0° |
| C11 | C10 | C9 | H3 | 173.0° | 60.0° |
| C11 | C10 | C9 | H4 | 66.9° | 60.1° |
| C10 | C11 | H10 | H11 | 119.3° | 120.1° |
| C11 | C10 | H12 | H13 | 118.9° | 120.0° |
| C9 | C8 | H1 | H2 | 116.2° | 120.0° |
| C8 | C9 | H3 | H4 | 120.1° | 119.9° |
| C8 | C9 | C10 | H12 | 173.4° | 60.0° |
| C8 | C9 | C10 | H13 | 67.3° | 60.0° |
| C11 | C12 | O2 | O3 | 179.0° | 179.9° |
| C11 | C12 | O3 | H8 | 179.0° | 180.0° |
| C12 | C11 | H10 | H11 | 119.3° | 120.0° |
| C12 | C11 | C10 | H12 | 31.6° | 60.0° |
| C12 | C11 | C10 | H13 | 150.9° | 60.1° |
| O2 | C12 | O3 | H8 | 0.0° | 0.1° |
| O2 | C12 | C11 | H10 | 102.2° | 120.1° |
| O2 | C12 | C11 | H11 | 138.3° | 120.0° |
| O3 | C12 | C11 | H10 | 76.9° | 60.0° |
| O3 | C12 | C11 | H11 | 42.7° | 59.9° |
| H1 | C8 | C9 | H3 | 153.7° | 180.0° |
| H1 | C8 | C9 | H4 | 86.3° | 60.1° |
| H2 | C8 | C9 | H3 | 88.7° | 60.0° |
| H2 | C8 | C9 | H4 | 31.3° | 180.0° |
| H3 | C9 | C10 | H12 | 66.6° | 180.0° |
| H3 | C9 | C10 | H13 | 52.7° | 60.0° |
| H4 | C9 | C10 | H12 | 53.5° | 60.0° |
| H4 | C9 | C10 | H13 | 172.7° | 180.0° |
| H5 | C5 | C4 | H6 | 0.7° | 0.1° |
| H6 | C4 | C3 | H7 | 0.1° | 0.3° |
| H7 | C3 | C2 | H9 | 0.9° | 0.3° |
| H10 | C11 | C10 | H12 | 88.6° | 59.9° |
| H10 | C11 | C10 | H13 | 30.7° | NaN° |
| H11 | C11 | C10 | H12 | 151.9° | 180.0° |
| H11 | C11 | C10 | H13 | 88.9° | 60.0° |
| H15 | C | H16 | H17 | 120.0° | 120.0° |
