WKJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C09 | C08 | doub | 1.38Å | 1.39Å | Aromatic |
| C09 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C04 | C03 | sing | 1.54Å | 1.56Å | |
| C04 | N05 | sing | 1.47Å | 1.49Å | |
| C03 | C02 | sing | 1.55Å | 1.22Å | |
| C08 | C07 | sing | 1.38Å | 1.39Å | Aromatic |
| O01 | C02 | sing | 1.43Å | 1.51Å | |
| CL1 | C10 | sing | 1.74Å | 1.79Å | |
| C02 | C14 | sing | 1.55Å | 1.65Å | |
| C10 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C07 | C06 | sing | 1.51Å | 1.53Å | |
| C07 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| N05 | C06 | sing | 1.47Å | 1.22Å | |
| N05 | C14 | sing | 1.48Å | 1.26Å | |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C02 | H2 | sing | 1.09Å | 1.10Å | |
| C03 | H3 | sing | 1.09Å | 1.10Å | |
| C03 | H4 | sing | 1.09Å | 1.10Å | |
| C04 | H5 | sing | 1.09Å | 1.10Å | |
| C04 | H6 | sing | 1.09Å | 1.10Å | |
| C06 | H7 | sing | 1.09Å | 1.10Å | |
| C06 | H8 | sing | 1.09Å | 1.10Å | |
| C08 | H9 | sing | 1.08Å | 1.08Å | |
| C09 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| O01 | H15 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C08 | C09 | C10 | 120.0° | 120.0° |
| C09 | C08 | C07 | 119.9° | 120.0° |
| C09 | C08 | H9 | 120.1° | 120.0° |
| C08 | C09 | H10 | 120.0° | 120.0° |
| C09 | C10 | CL1 | 120.2° | 120.0° |
| C09 | C10 | C12 | 119.8° | 120.0° |
| C10 | C09 | H10 | 120.0° | 120.0° |
| C03 | C04 | N05 | 102.7° | 107.2° |
| C04 | C03 | C02 | 105.1° | 103.0° |
| C04 | C03 | H3 | 110.6° | 110.7° |
| C04 | C03 | H4 | 110.5° | 110.9° |
| C03 | C04 | H5 | 111.1° | 109.9° |
| C03 | C04 | H6 | 111.1° | 109.9° |
| C04 | N05 | C06 | 113.5° | 111.0° |
| C04 | N05 | C14 | 103.7° | 108.6° |
| N05 | C04 | H5 | 111.1° | 109.9° |
| N05 | C04 | H6 | 111.1° | 109.9° |
| C03 | C02 | O01 | 109.7° | 111.0° |
| C03 | C02 | C14 | 108.0° | 101.7° |
| C03 | C02 | H2 | 113.9° | 111.0° |
| C02 | C03 | H3 | 110.5° | 110.7° |
| C02 | C03 | H4 | 110.6° | 110.7° |
| C08 | C07 | C06 | 120.4° | 120.0° |
| C08 | C07 | C13 | 120.2° | 120.0° |
| C07 | C08 | H9 | 120.1° | 120.0° |
| O01 | C02 | C14 | 108.5° | 111.0° |
| O01 | C02 | H2 | 109.1° | 110.9° |
| C02 | O01 | H15 | 109.5° | 114.0° |
| CL1 | C10 | C12 | 120.0° | 120.0° |
| C02 | C14 | N05 | 106.0° | 104.8° |
| C14 | C02 | H2 | 107.4° | 111.0° |
| C02 | C14 | H12 | 110.3° | 110.4° |
| C02 | C14 | H13 | 110.3° | 110.3° |
| C10 | C12 | C13 | 120.3° | 120.0° |
| C10 | C12 | H11 | 119.9° | 120.0° |
| C06 | C07 | C13 | 119.5° | 120.0° |
| C07 | C06 | N05 | 109.2° | 109.4° |
| C07 | C06 | H7 | 109.5° | 109.4° |
| C07 | C06 | H8 | 109.5° | 109.5° |
| C07 | C13 | C12 | 119.9° | 120.0° |
| C07 | C13 | H1 | 120.1° | 120.0° |
| C06 | N05 | C14 | 114.1° | 111.0° |
| N05 | C06 | H7 | 109.6° | 109.5° |
| N05 | C06 | H8 | 109.6° | 109.5° |
| N05 | C14 | H12 | 110.3° | 110.4° |
| N05 | C14 | H13 | 110.3° | 110.5° |
| C12 | C13 | H1 | 120.0° | 120.0° |
| C13 | C12 | H11 | 119.8° | 120.0° |
| H3 | C03 | H4 | 109.5° | 110.6° |
| H5 | C04 | H6 | 109.5° | 110.0° |
| H7 | C06 | H8 | 109.5° | 109.5° |
| H12 | C14 | H13 | 109.5° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C08 | C09 | C10 | H10 | 180.0° | 180.0° |
| C09 | C08 | C07 | H9 | 180.0° | 179.9° |
| C08 | C09 | C10 | CL1 | 180.0° | 179.8° |
| C08 | C09 | C10 | C12 | 0.2° | 0.0° |
| C09 | C08 | C07 | C06 | 179.5° | 180.0° |
| C09 | C08 | C07 | C13 | 0.0° | 0.0° |
| C10 | C09 | C08 | C07 | 0.3° | 0.0° |
| C09 | C10 | CL1 | C12 | 179.8° | 179.8° |
| C09 | C10 | C12 | C13 | 0.1° | 0.0° |
| C10 | C09 | C08 | H9 | 179.7° | 179.9° |
| C09 | C10 | C12 | H11 | 179.9° | 180.0° |
| C03 | C04 | N05 | H5 | 118.9° | 119.4° |
| C03 | C04 | N05 | H6 | 118.9° | 119.4° |
| C04 | C03 | C02 | H3 | 119.3° | 118.4° |
| C04 | C03 | C02 | H4 | 119.3° | 118.6° |
| C04 | C03 | C02 | O01 | 103.6° | 153.7° |
| C04 | C03 | C02 | C14 | 14.5° | 35.6° |
| C03 | C04 | N05 | C06 | 162.6° | 123.2° |
| C03 | C04 | N05 | C14 | 38.3° | 1.0° |
| C04 | C03 | C02 | H2 | 133.8° | 82.4° |
| C04 | C03 | H3 | H4 | 122.0° | 123.3° |
| C03 | C04 | H5 | H6 | 123.1° | 121.2° |
| N05 | C04 | C03 | C02 | 32.0° | 22.3° |
| C04 | N05 | C14 | C02 | 29.6° | 24.1° |
| C04 | N05 | C06 | C07 | 70.3° | 69.9° |
| C04 | N05 | C06 | C14 | 118.6° | 120.9° |
| N05 | C04 | C03 | H3 | 87.4° | 96.1° |
| N05 | C04 | C03 | H4 | 151.3° | 140.7° |
| N05 | C04 | H5 | H6 | 123.2° | 121.1° |
| C04 | N05 | C06 | H7 | 49.7° | 50.1° |
| C04 | N05 | C06 | H8 | 169.8° | 170.1° |
| C04 | N05 | C14 | H12 | 149.0° | 142.9° |
| C04 | N05 | C14 | H13 | 89.9° | 94.7° |
| C03 | C02 | O01 | C14 | 117.8° | 112.3° |
| C03 | C02 | O01 | H2 | 125.4° | 123.9° |
| C03 | C02 | C14 | H2 | 123.3° | 118.1° |
| C03 | C02 | C14 | N05 | 9.9° | 37.1° |
| C02 | C03 | H3 | H4 | 122.0° | 123.1° |
| C02 | C03 | C04 | H5 | 86.9° | 141.7° |
| C02 | C03 | C04 | H6 | 150.9° | 97.1° |
| C03 | C02 | C14 | H12 | 129.3° | 155.9° |
| C03 | C02 | C14 | H13 | 109.5° | 81.8° |
| C03 | C02 | O01 | H15 | 180.0° | 67.7° |
| C08 | C07 | C06 | C13 | 179.5° | 180.0° |
| C08 | C07 | C06 | N05 | 102.6° | 90.0° |
| C08 | C07 | C13 | C12 | 0.3° | 0.0° |
| C08 | C07 | C13 | H1 | 179.7° | 180.0° |
| C08 | C07 | C06 | H7 | 17.4° | 30.0° |
| C08 | C07 | C06 | H8 | 137.5° | 150.1° |
| C07 | C08 | C09 | H10 | 179.8° | 180.0° |
| O01 | C02 | C14 | H2 | 117.8° | 123.7° |
| O01 | C02 | C14 | N05 | 128.8° | 155.2° |
| O01 | C02 | C03 | H3 | 137.1° | 35.4° |
| O01 | C02 | C03 | H4 | 15.7° | 87.7° |
| O01 | C02 | C14 | H12 | 111.8° | 85.9° |
| O01 | C02 | C14 | H13 | 9.4° | 36.3° |
| CL1 | C10 | C12 | C13 | 179.7° | 179.8° |
| CL1 | C10 | C09 | H10 | 0.1° | 0.2° |
| CL1 | C10 | C12 | H11 | 0.3° | 0.2° |
| C02 | C14 | N05 | C06 | 153.6° | 146.4° |
| C02 | C14 | N05 | H12 | 119.4° | 118.8° |
| C02 | C14 | N05 | H13 | 119.4° | 118.8° |
| C14 | C02 | C03 | H3 | 104.8° | 82.7° |
| C14 | C02 | C03 | H4 | 133.8° | 154.2° |
| C02 | C14 | H12 | H13 | 121.6° | 122.2° |
| C14 | C02 | O01 | H15 | 62.2° | 180.0° |
| C10 | C12 | C13 | C07 | 0.3° | 0.0° |
| C10 | C12 | C13 | H11 | 180.0° | 180.0° |
| C10 | C12 | C13 | H1 | 179.7° | 180.0° |
| C12 | C10 | C09 | H10 | 179.8° | 180.0° |
| C07 | C06 | N05 | H7 | 120.0° | 119.9° |
| C07 | C06 | N05 | H8 | 119.9° | 120.0° |
| C07 | C06 | N05 | C14 | 171.2° | 169.3° |
| C06 | C07 | C13 | C12 | 179.8° | 180.0° |
| C06 | C07 | C13 | H1 | 0.2° | 0.0° |
| C07 | C06 | H7 | H8 | 120.1° | 120.0° |
| C06 | C07 | C08 | H9 | 0.5° | 0.1° |
| C13 | C07 | C06 | N05 | 77.0° | 90.1° |
| C07 | C13 | C12 | H1 | 180.0° | 180.0° |
| C13 | C07 | C06 | H7 | 163.1° | 150.0° |
| C13 | C07 | C06 | H8 | 43.0° | 29.9° |
| C13 | C07 | C08 | H9 | 180.0° | 179.9° |
| C07 | C13 | C12 | H11 | 179.7° | 180.0° |
| C06 | N05 | C04 | H5 | 43.8° | 3.8° |
| C06 | N05 | C04 | H6 | 78.5° | 117.3° |
| N05 | C06 | H7 | H8 | 120.2° | 120.0° |
| C06 | N05 | C14 | H12 | 87.0° | 94.8° |
| C06 | N05 | C14 | H13 | 34.1° | 27.6° |
| N05 | C14 | C02 | H2 | 113.4° | 81.1° |
| C14 | N05 | C04 | H5 | 80.6° | 118.4° |
| C14 | N05 | C04 | H6 | 157.2° | 120.4° |
| C14 | N05 | C06 | H7 | 68.9° | 70.8° |
| C14 | N05 | C06 | H8 | 51.2° | 49.3° |
| N05 | C14 | H12 | H13 | 121.6° | 122.4° |
| H1 | C13 | C12 | H11 | 0.3° | 0.0° |
| H2 | C02 | C03 | H3 | 14.4° | 159.2° |
| H2 | C02 | C03 | H4 | 106.9° | 36.1° |
| H2 | C02 | C14 | H12 | 6.0° | 37.8° |
| H2 | C02 | C14 | H13 | 127.2° | 160.0° |
| H2 | C02 | O01 | H15 | 54.6° | 56.2° |
| H3 | C03 | C04 | H5 | 153.7° | 23.3° |
| H3 | C03 | C04 | H6 | 31.5° | 144.5° |
| H4 | C03 | C04 | H5 | 32.4° | 99.9° |
| H4 | C03 | C04 | H6 | 89.8° | 21.3° |
| H9 | C08 | C09 | H10 | 0.2° | 0.1° |
