6WR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C06 | doub | 1.38Å | 1.33Å | Aromatic |
| C01 | C02 | sing | 1.39Å | 1.32Å | Aromatic |
| C06 | C05 | sing | 1.40Å | 1.34Å | Aromatic |
| O01 | C02 | sing | 1.36Å | 1.32Å | |
| C02 | C03 | doub | 1.39Å | 1.31Å | Aromatic |
| C05 | C07 | sing | 1.48Å | 1.34Å | |
| C05 | C04 | doub | 1.40Å | 1.32Å | Aromatic |
| C07 | C08 | sing | 1.50Å | 1.52Å | |
| C07 | C12 | doub | 1.31Å | 1.33Å | |
| C03 | C04 | sing | 1.38Å | 1.32Å | Aromatic |
| C08 | C09 | sing | 1.50Å | 1.53Å | |
| C04 | CL | sing | 1.74Å | 1.70Å | |
| C12 | C11 | sing | 1.49Å | 1.48Å | |
| C09 | C10 | sing | 1.54Å | 1.52Å | |
| C09 | C13 | sing | 1.54Å | 1.53Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C10 | C15 | sing | 1.56Å | 1.50Å | |
| O02 | C15 | sing | 1.43Å | 1.39Å | |
| C15 | C14 | sing | 1.54Å | 1.51Å | |
| C13 | C14 | sing | 1.55Å | 1.52Å | |
| C01 | H1 | sing | 1.08Å | 1.08Å | |
| C03 | H2 | sing | 1.08Å | 1.08Å | |
| C06 | H3 | sing | 1.08Å | 1.08Å | |
| O01 | H4 | sing | 0.97Å | 0.95Å | |
| C08 | H5 | sing | 1.09Å | 1.10Å | |
| C08 | H6 | sing | 1.09Å | 1.10Å | |
| C09 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| O02 | H17 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C06 | C01 | C02 | 121.1° | 120.1° |
| C01 | C06 | C05 | 123.3° | 119.9° |
| C06 | C01 | H1 | 119.4° | 120.0° |
| C01 | C06 | H3 | 118.4° | 120.1° |
| C01 | C02 | O01 | 124.2° | 119.9° |
| C01 | C02 | C03 | 116.5° | 120.2° |
| C02 | C01 | H1 | 119.4° | 119.9° |
| C06 | C05 | C07 | 122.1° | 120.1° |
| C06 | C05 | C04 | 113.4° | 119.8° |
| C05 | C06 | H3 | 118.4° | 120.0° |
| O01 | C02 | C03 | 119.4° | 119.9° |
| C02 | O01 | H4 | 109.5° | 114.0° |
| C02 | C03 | C04 | 121.8° | 120.1° |
| C02 | C03 | H2 | 119.1° | 119.9° |
| C07 | C05 | C04 | 124.4° | 120.1° |
| C05 | C07 | C08 | 121.6° | 118.4° |
| C05 | C07 | C12 | 117.2° | 118.4° |
| C05 | C04 | C03 | 123.9° | 119.9° |
| C05 | C04 | CL | 123.5° | 120.1° |
| C08 | C07 | C12 | 115.4° | 123.2° |
| C07 | C08 | C09 | 119.0° | 113.0° |
| C07 | C08 | H5 | 107.0° | 108.8° |
| C07 | C08 | H6 | 107.0° | 108.7° |
| C07 | C12 | C11 | 127.1° | 124.4° |
| C07 | C12 | H11 | 116.5° | 117.8° |
| C03 | C04 | CL | 112.6° | 120.1° |
| C04 | C03 | H2 | 119.1° | 120.0° |
| C08 | C09 | C10 | 112.4° | 113.5° |
| C08 | C09 | C13 | 115.4° | 114.6° |
| C09 | C08 | H5 | 107.1° | 108.9° |
| C09 | C08 | H6 | 107.1° | 108.8° |
| C08 | C09 | H7 | 108.7° | 108.6° |
| C12 | C11 | C10 | 109.3° | 112.8° |
| C12 | C11 | H9 | 109.5° | 109.0° |
| C12 | C11 | H10 | 109.5° | 108.5° |
| C11 | C12 | H11 | 116.4° | 117.8° |
| C10 | C09 | C13 | 102.4° | 103.4° |
| C09 | C10 | C11 | 109.2° | 109.8° |
| C09 | C10 | C15 | 103.2° | 101.9° |
| C10 | C09 | H7 | 108.8° | 108.4° |
| C09 | C10 | H8 | 112.2° | 112.8° |
| C09 | C13 | C14 | 106.2° | 103.0° |
| C13 | C09 | H7 | 108.7° | 108.0° |
| C09 | C13 | H12 | 110.3° | 110.7° |
| C09 | C13 | H13 | 110.3° | 110.7° |
| C11 | C10 | C15 | 106.9° | 105.5° |
| C11 | C10 | H8 | 112.3° | 112.6° |
| C10 | C11 | H9 | 109.5° | 108.9° |
| C10 | C11 | H10 | 109.5° | 108.9° |
| C10 | C15 | O02 | 105.9° | 110.2° |
| C10 | C15 | C14 | 103.7° | 106.1° |
| C15 | C10 | H8 | 112.6° | 113.6° |
| C10 | C15 | H16 | 111.4° | 110.2° |
| O02 | C15 | C14 | 110.9° | 110.2° |
| O02 | C15 | H16 | 113.2° | 110.1° |
| C15 | O02 | H17 | 109.5° | 114.0° |
| C15 | C14 | C13 | 106.1° | 106.6° |
| C15 | C14 | H14 | 110.3° | 110.0° |
| C15 | C14 | H15 | 110.3° | 110.1° |
| C14 | C15 | H16 | 111.3° | 110.1° |
| C14 | C13 | H12 | 110.3° | 110.7° |
| C14 | C13 | H13 | 110.3° | 110.7° |
| C13 | C14 | H14 | 110.3° | 110.1° |
| C13 | C14 | H15 | 110.3° | 110.1° |
| H5 | C08 | H6 | 109.5° | 108.6° |
| H9 | C11 | H10 | 109.5° | 108.8° |
| H12 | C13 | H13 | 109.4° | 110.8° |
| H14 | C14 | H15 | 109.5° | 110.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C06 | C01 | C02 | H1 | 180.0° | 179.8° |
| C01 | C06 | C05 | H3 | 180.0° | 179.9° |
| C06 | C01 | C02 | O01 | 179.6° | 179.9° |
| C06 | C01 | C02 | C03 | 0.4° | 0.1° |
| C01 | C06 | C05 | C07 | 179.6° | 180.0° |
| C01 | C06 | C05 | C04 | 1.1° | 0.0° |
| C02 | C01 | C06 | C05 | 1.0° | 0.1° |
| C01 | C02 | O01 | C03 | 179.2° | 180.0° |
| C01 | C02 | C03 | C04 | 0.1° | 0.1° |
| C01 | C02 | C03 | H2 | 179.9° | 180.0° |
| C02 | C01 | C06 | H3 | 179.0° | 180.0° |
| C01 | C02 | O01 | H4 | 180.0° | 90.0° |
| C06 | C05 | C07 | C04 | 178.3° | 180.0° |
| C06 | C05 | C07 | C08 | 78.6° | 75.1° |
| C06 | C05 | C07 | C12 | 129.7° | 104.7° |
| C06 | C05 | C04 | C03 | 0.8° | 0.0° |
| C06 | C05 | C04 | CL | 179.8° | 180.0° |
| C05 | C06 | C01 | H1 | 179.0° | 179.7° |
| O01 | C02 | C03 | C04 | 179.3° | 179.9° |
| O01 | C02 | C01 | H1 | 0.4° | 0.3° |
| O01 | C02 | C03 | H2 | 0.7° | 0.0° |
| C02 | C03 | C04 | C05 | 0.3° | 0.1° |
| C02 | C03 | C04 | H2 | 180.0° | 179.9° |
| C02 | C03 | C04 | CL | 179.8° | 179.9° |
| C03 | C02 | C01 | H1 | 179.6° | 179.7° |
| C03 | C02 | O01 | H4 | 0.8° | 90.0° |
| C05 | C07 | C08 | C12 | 152.2° | 179.7° |
| C07 | C05 | C04 | C03 | 179.2° | 180.0° |
| C05 | C07 | C08 | C09 | 165.8° | 167.0° |
| C07 | C05 | C04 | CL | 1.3° | 0.0° |
| C05 | C07 | C12 | C11 | 160.5° | 178.5° |
| C07 | C05 | C06 | H3 | 0.4° | 0.1° |
| C05 | C07 | C08 | H5 | 72.8° | 72.0° |
| C05 | C07 | C08 | H6 | 44.4° | 46.1° |
| C05 | C07 | C12 | H11 | 19.6° | 1.8° |
| C04 | C05 | C07 | C08 | 103.1° | 105.0° |
| C04 | C05 | C07 | C12 | 48.6° | 75.3° |
| C05 | C04 | C03 | CL | 179.5° | 180.0° |
| C05 | C04 | C03 | H2 | 179.7° | 180.0° |
| C04 | C05 | C06 | H3 | 178.9° | 180.0° |
| C07 | C08 | C09 | H5 | 121.3° | 121.0° |
| C07 | C08 | C09 | H6 | 121.4° | 120.8° |
| C08 | C07 | C12 | C11 | 7.0° | 1.2° |
| C07 | C08 | C09 | C10 | 16.4° | 40.3° |
| C07 | C08 | C09 | C13 | 100.6° | 78.2° |
| C07 | C08 | H5 | H6 | 115.7° | 118.2° |
| C07 | C08 | C09 | H7 | 137.0° | 161.0° |
| C08 | C07 | C12 | H11 | 173.0° | 178.5° |
| C12 | C07 | C08 | C09 | 13.6° | 12.7° |
| C07 | C12 | C11 | H11 | 180.0° | 179.7° |
| C07 | C12 | C11 | C10 | 29.1° | 17.4° |
| C12 | C07 | C08 | H5 | 134.9° | 108.3° |
| C12 | C07 | C08 | H6 | 107.8° | 133.6° |
| C07 | C12 | C11 | H9 | 90.8° | 138.4° |
| C07 | C12 | C11 | H10 | 149.1° | 103.3° |
| C08 | C09 | C10 | C13 | 124.6° | 124.7° |
| C08 | C09 | C10 | H7 | 120.5° | 120.8° |
| C08 | C09 | C13 | H7 | 122.4° | 121.2° |
| C08 | C09 | C10 | C11 | 51.5° | 55.9° |
| C08 | C09 | C10 | C15 | 164.9° | 167.4° |
| C08 | C09 | C13 | C14 | 146.2° | 165.0° |
| C09 | C08 | H5 | H6 | 115.7° | 118.3° |
| C08 | C09 | C10 | H8 | 73.6° | 70.5° |
| C08 | C09 | C13 | H12 | 94.3° | 76.6° |
| C08 | C09 | C13 | H13 | 26.8° | 46.6° |
| CL | C04 | C03 | H2 | 0.2° | 0.0° |
| C12 | C11 | C10 | C09 | 57.1° | 42.8° |
| C12 | C11 | C10 | H9 | 119.9° | 121.0° |
| C12 | C11 | C10 | H10 | 120.0° | 120.5° |
| C12 | C11 | C10 | C15 | 168.1° | 152.0° |
| C12 | C11 | C10 | H8 | 68.0° | 83.7° |
| C12 | C11 | H9 | H10 | 120.1° | 118.1° |
| C10 | C09 | C13 | H7 | 115.0° | 114.8° |
| C09 | C10 | C11 | C15 | 111.0° | 109.1° |
| C09 | C10 | C11 | H8 | 125.1° | 126.5° |
| C09 | C10 | C15 | H8 | 121.2° | 121.6° |
| C09 | C10 | C15 | O02 | 74.9° | 91.3° |
| C09 | C10 | C15 | C14 | 41.9° | 27.9° |
| C10 | C09 | C13 | C14 | 23.7° | 41.0° |
| C10 | C09 | C08 | H5 | 104.9° | 80.6° |
| C10 | C09 | C08 | H6 | 137.8° | 161.1° |
| C09 | C10 | C11 | H9 | 62.8° | 163.9° |
| C09 | C10 | C11 | H10 | 177.1° | 77.7° |
| C10 | C09 | C13 | H12 | 143.2° | 159.3° |
| C10 | C09 | C13 | H13 | 95.8° | 77.4° |
| C09 | C10 | C15 | H16 | 161.7° | 147.0° |
| C13 | C09 | C10 | C11 | 73.0° | 68.8° |
| C13 | C09 | C10 | C15 | 40.4° | 42.7° |
| C09 | C13 | C14 | C15 | 1.5° | 23.1° |
| C09 | C13 | C14 | H12 | 119.5° | 118.3° |
| C09 | C13 | C14 | H13 | 119.5° | 118.4° |
| C13 | C09 | C08 | H5 | 138.1° | 160.9° |
| C13 | C09 | C08 | H6 | 20.8° | 42.6° |
| C13 | C09 | C10 | H8 | 161.8° | 164.8° |
| C09 | C13 | H12 | H13 | 121.6° | 123.2° |
| C09 | C13 | C14 | H14 | 118.0° | 96.2° |
| C09 | C13 | C14 | H15 | 121.0° | 142.4° |
| C11 | C10 | C15 | H8 | 123.7° | 123.7° |
| C11 | C10 | C15 | O02 | 170.0° | 154.0° |
| C11 | C10 | C15 | C14 | 73.1° | 86.8° |
| C11 | C10 | C09 | H7 | 172.0° | 176.7° |
| C10 | C11 | H9 | H10 | 120.1° | 118.5° |
| C10 | C11 | C12 | H11 | 150.9° | 162.4° |
| C11 | C10 | C15 | H16 | 46.6° | 32.3° |
| C10 | C15 | O02 | C14 | 111.9° | 116.7° |
| C10 | C15 | O02 | H16 | 122.3° | 121.7° |
| C10 | C15 | C14 | H16 | 119.9° | 119.2° |
| C10 | C15 | C14 | C13 | 26.7° | 3.1° |
| C15 | C10 | C09 | H7 | 74.6° | 71.8° |
| C15 | C10 | C11 | H9 | 48.2° | 87.0° |
| C15 | C10 | C11 | H10 | 71.9° | 31.5° |
| C10 | C15 | C14 | H14 | 92.8° | 122.4° |
| C10 | C15 | C14 | H15 | 146.1° | 116.2° |
| C10 | C15 | O02 | H17 | 180.0° | 180.0° |
| O02 | C15 | C14 | H16 | 126.9° | 121.6° |
| O02 | C15 | C14 | C13 | 86.6° | 116.1° |
| O02 | C15 | C10 | H8 | 46.3° | 30.3° |
| O02 | C15 | C14 | H14 | 153.9° | 3.2° |
| O02 | C15 | C14 | H15 | 32.9° | 124.6° |
| C15 | C14 | C13 | H14 | 119.5° | 119.2° |
| C15 | C14 | C13 | H15 | 119.5° | 119.3° |
| C14 | C15 | C10 | H8 | 163.2° | 149.5° |
| C15 | C14 | C13 | H12 | 118.0° | 141.4° |
| C15 | C14 | C13 | H13 | 121.0° | 95.3° |
| C15 | C14 | H14 | H15 | 121.6° | 121.4° |
| C14 | C15 | O02 | H17 | 68.1° | 63.3° |
| C14 | C13 | C09 | H7 | 91.3° | 73.8° |
| C14 | C13 | H12 | H13 | 121.5° | 123.2° |
| C13 | C14 | H14 | H15 | 121.6° | 121.5° |
| C13 | C14 | C15 | H16 | 146.5° | 122.3° |
| H1 | C01 | C06 | H3 | 1.0° | 0.2° |
| H5 | C08 | C09 | H7 | 15.7° | 40.0° |
| H6 | C08 | C09 | H7 | 101.6° | 78.2° |
| H7 | C09 | C10 | H8 | 46.9° | 50.3° |
| H7 | C09 | C13 | H12 | 28.1° | 44.5° |
| H7 | C09 | C13 | H13 | 149.2° | 167.8° |
| H8 | C10 | C11 | H9 | 172.1° | 37.3° |
| H8 | C10 | C11 | H10 | 52.0° | 155.8° |
| H8 | C10 | C15 | H16 | 77.1° | 91.4° |
| H9 | C11 | C12 | H11 | 89.2° | 41.4° |
| H10 | C11 | C12 | H11 | 30.9° | 77.0° |
| H12 | C13 | C14 | H14 | 122.5° | 22.2° |
| H12 | C13 | C14 | H15 | 1.5° | 99.2° |
| H13 | C13 | C14 | H14 | 1.5° | 145.4° |
| H13 | C13 | C14 | H15 | 119.5° | 24.0° |
| H14 | C14 | C15 | H16 | 27.0° | 118.4° |
| H15 | C14 | C15 | H16 | 94.0° | 3.0° |
| H16 | C15 | O02 | H17 | 57.7° | 58.3° |
