WJJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.53Å | 1.54Å | |
| C2 | C1 | sing | 1.53Å | 1.57Å | |
| C3 | C2 | sing | 1.51Å | 1.52Å | |
| C3 | C4 | sing | 1.38Å | 1.41Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.37Å | Aromatic |
| BR | C6 | sing | 1.89Å | 1.93Å | |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C3 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | C9 | sing | 1.51Å | 1.55Å | |
| C9 | O | doub | 1.21Å | 1.23Å | |
| N | C9 | sing | 1.35Å | 1.38Å | |
| C4 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H7 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| C8 | H9 | sing | 1.08Å | 1.08Å | |
| N | H11 | sing | 0.97Å | 1.00Å | |
| N | H10 | sing | 0.97Å | 1.00Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | C2 | 110.8° | 109.5° |
| C | C1 | C9 | 109.9° | 109.5° |
| C1 | C | H1 | 109.5° | 109.5° |
| C1 | C | H | 109.5° | 109.4° |
| C1 | C | H2 | 109.4° | 109.5° |
| C | C1 | H3 | 108.6° | 109.5° |
| C1 | C2 | C3 | 114.1° | 109.4° |
| C2 | C1 | C9 | 110.9° | 109.4° |
| C2 | C1 | H3 | 108.2° | 109.5° |
| C1 | C2 | H4 | 108.3° | 109.4° |
| C1 | C2 | H5 | 108.3° | 109.5° |
| C2 | C3 | C4 | 120.1° | 120.0° |
| C2 | C3 | C8 | 120.3° | 120.0° |
| C3 | C2 | H4 | 108.3° | 109.4° |
| C3 | C2 | H5 | 108.3° | 109.5° |
| C3 | C4 | C5 | 120.5° | 120.0° |
| C4 | C3 | C8 | 119.6° | 120.1° |
| C3 | C4 | H6 | 119.7° | 120.0° |
| C4 | C5 | C6 | 117.9° | 120.0° |
| C5 | C4 | H6 | 119.8° | 120.0° |
| C4 | C5 | H7 | 121.0° | 120.0° |
| C5 | C6 | BR | 116.8° | 120.0° |
| C5 | C6 | C7 | 123.9° | 120.0° |
| C6 | C5 | H7 | 121.1° | 120.0° |
| BR | C6 | C7 | 119.2° | 120.0° |
| C6 | C7 | C8 | 118.1° | 120.0° |
| C6 | C7 | H8 | 121.0° | 120.0° |
| C7 | C8 | C3 | 120.0° | 120.0° |
| C8 | C7 | H8 | 120.9° | 120.1° |
| C7 | C8 | H9 | 120.0° | 119.9° |
| C3 | C8 | H9 | 120.0° | 120.1° |
| C1 | C9 | O | 121.9° | 120.0° |
| C1 | C9 | N | 119.9° | 120.0° |
| C9 | C1 | H3 | 108.5° | 109.5° |
| O | C9 | N | 118.2° | 120.0° |
| C9 | N | H11 | 120.0° | 120.0° |
| C9 | N | H10 | 120.0° | 120.0° |
| H11 | N | H10 | 120.0° | 120.0° |
| H1 | C | H | 109.5° | 109.4° |
| H1 | C | H2 | 109.4° | 109.5° |
| H | C | H2 | 109.5° | 109.5° |
| H4 | C2 | H5 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | C2 | C9 | 122.3° | 120.0° |
| C | C1 | C2 | H3 | 118.9° | 120.0° |
| C | C1 | C2 | C3 | 71.4° | 65.0° |
| C | C1 | C9 | H3 | 118.5° | 120.0° |
| C | C1 | C9 | O | 167.4° | 120.0° |
| C | C1 | C9 | N | 13.1° | 60.0° |
| C1 | C | H1 | H | 120.0° | 119.9° |
| C1 | C | H1 | H2 | 120.0° | 120.0° |
| C1 | C | H | H2 | 120.0° | 120.0° |
| C | C1 | C2 | H4 | 167.9° | 54.9° |
| C | C1 | C2 | H5 | 49.3° | 175.0° |
| C1 | C2 | C3 | H4 | 120.7° | 119.9° |
| C1 | C2 | C3 | H5 | 120.7° | 120.0° |
| C1 | C2 | C3 | C4 | 92.9° | 90.5° |
| C1 | C2 | C3 | C8 | 88.7° | 89.9° |
| C2 | C1 | C9 | H3 | 118.7° | 120.0° |
| C2 | C1 | C9 | O | 44.7° | 0.0° |
| C2 | C1 | C9 | N | 135.8° | 180.0° |
| C2 | C1 | C | H1 | 180.0° | 179.9° |
| C2 | C1 | C | H | 60.0° | 60.0° |
| C2 | C1 | C | H2 | 60.0° | 60.0° |
| C1 | C2 | H4 | H5 | 117.9° | 120.0° |
| C2 | C3 | C4 | C8 | 178.4° | 179.5° |
| C2 | C3 | C4 | C5 | 178.4° | 179.9° |
| C2 | C3 | C8 | C7 | 178.0° | 180.0° |
| C3 | C2 | C1 | C9 | 50.8° | 175.0° |
| C2 | C3 | C4 | H6 | 1.6° | 0.3° |
| C2 | C3 | C8 | H9 | 2.0° | 0.2° |
| C3 | C2 | C1 | H3 | 169.7° | 55.0° |
| C3 | C2 | H4 | H5 | 117.9° | 120.0° |
| C3 | C4 | C5 | H6 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 0.7° | 0.3° |
| C4 | C3 | C8 | C7 | 0.4° | 0.5° |
| C3 | C4 | C5 | H7 | 179.3° | 179.8° |
| C4 | C3 | C8 | H9 | 179.6° | 179.8° |
| C4 | C3 | C2 | H4 | 27.8° | 149.5° |
| C4 | C3 | C2 | H5 | 146.4° | 29.5° |
| C4 | C5 | C6 | H7 | 180.0° | 179.9° |
| C4 | C5 | C6 | BR | 176.3° | 180.0° |
| C4 | C5 | C6 | C7 | 1.2° | 0.1° |
| C5 | C4 | C3 | C8 | 0.0° | 0.5° |
| C5 | C6 | BR | C7 | 177.6° | 180.0° |
| C5 | C6 | C7 | C8 | 0.8° | 0.0° |
| C6 | C5 | C4 | H6 | 179.3° | 180.0° |
| C5 | C6 | C7 | H8 | 179.2° | 180.0° |
| BR | C6 | C7 | C8 | 176.6° | 180.0° |
| BR | C6 | C5 | H7 | 3.7° | 0.1° |
| BR | C6 | C7 | H8 | 3.4° | 0.0° |
| C6 | C7 | C8 | H8 | 180.0° | 180.0° |
| C6 | C7 | C8 | C3 | 0.0° | 0.2° |
| C7 | C6 | C5 | H7 | 178.8° | 179.9° |
| C6 | C7 | C8 | H9 | 180.0° | 180.0° |
| C7 | C8 | C3 | H9 | 180.0° | 179.8° |
| C8 | C3 | C4 | H6 | 180.0° | 179.8° |
| C3 | C8 | C7 | H8 | 180.0° | 179.8° |
| C8 | C3 | C2 | H4 | 150.6° | 30.0° |
| C8 | C3 | C2 | H5 | 32.0° | 150.0° |
| C1 | C9 | O | N | 179.5° | 180.0° |
| C1 | C9 | N | H11 | 179.5° | 0.1° |
| C1 | C9 | N | H10 | 0.5° | 180.0° |
| C9 | C1 | C | H1 | 57.2° | 60.0° |
| C9 | C1 | C | H | 62.9° | 60.0° |
| C9 | C1 | C | H2 | 177.1° | 180.0° |
| C9 | C1 | C2 | H4 | 69.8° | 65.1° |
| C9 | C1 | C2 | H5 | 171.5° | 55.0° |
| O | C9 | N | H11 | 0.0° | 179.9° |
| O | C9 | N | H10 | 180.0° | 0.0° |
| O | C9 | C1 | H3 | 74.1° | 120.0° |
| C9 | N | H11 | H10 | 180.0° | 179.9° |
| N | C9 | C1 | H3 | 105.4° | 60.0° |
| H6 | C4 | C5 | H7 | 0.8° | 0.1° |
| H8 | C7 | C8 | H9 | 0.0° | 0.0° |
| H1 | C | H | H2 | 120.0° | 120.1° |
| H1 | C | C1 | H3 | 61.3° | 60.0° |
| H | C | C1 | H3 | 178.7° | 180.0° |
| H2 | C | C1 | H3 | 58.7° | 60.0° |
| H3 | C1 | C2 | H4 | 49.0° | 175.0° |
| H3 | C1 | C2 | H5 | 69.6° | 65.0° |
