58W
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C07 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C07 | C | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C14 | sing | 1.54Å | 1.49Å | |
| C12 | C09 | sing | 1.54Å | 1.49Å | |
| O | C06 | sing | 1.36Å | 1.38Å | |
| C | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.54Å | 1.49Å | |
| C11 | C09 | sing | 1.51Å | 1.47Å | |
| C11 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| N | C01 | sing | 1.40Å | 1.43Å | |
| N | C08 | sing | 1.35Å | 1.43Å | |
| C09 | C08 | sing | 1.51Å | 1.49Å | |
| C09 | C13 | sing | 1.54Å | 1.49Å | |
| C06 | C01 | doub | 1.39Å | 1.39Å | Aromatic |
| C06 | C05 | sing | 1.39Å | 1.39Å | Aromatic |
| C01 | C02 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C08 | O01 | doub | 1.21Å | 1.22Å | |
| C05 | C04 | doub | 1.39Å | 1.39Å | Aromatic |
| C02 | C03 | doub | 1.38Å | 1.38Å | Aromatic |
| C04 | C03 | sing | 1.39Å | 1.38Å | Aromatic |
| C04 | O02 | sing | 1.36Å | 1.38Å | |
| C03 | CL | sing | 1.74Å | 1.72Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C14 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| C02 | H10 | sing | 1.08Å | 1.08Å | |
| C05 | H11 | sing | 1.08Å | 1.08Å | |
| C07 | H12 | sing | 1.08Å | 1.08Å | |
| C | H13 | sing | 1.08Å | 1.08Å | |
| N | H14 | sing | 0.97Å | 1.00Å | |
| O02 | H15 | sing | 0.97Å | 0.95Å | |
| O | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C07 | C | 120.1° | 120.0° |
| C07 | C10 | C11 | 120.5° | 120.0° |
| C07 | C10 | H1 | 119.7° | 120.0° |
| C10 | C07 | H12 | 120.0° | 120.0° |
| C07 | C | C16 | 119.8° | 120.0° |
| C | C07 | H12 | 119.9° | 120.0° |
| C07 | C | H13 | 120.1° | 120.0° |
| C10 | C11 | C09 | 120.3° | 120.0° |
| C10 | C11 | C15 | 119.0° | 120.0° |
| C11 | C10 | H1 | 119.7° | 120.0° |
| C14 | C12 | C09 | 89.6° | 87.0° |
| C12 | C14 | C13 | 90.2° | 87.1° |
| C14 | C12 | H2 | 114.2° | 113.6° |
| C14 | C12 | H3 | 114.2° | 113.6° |
| C12 | C14 | H6 | 114.0° | 113.6° |
| C12 | C14 | H7 | 114.0° | 113.6° |
| C12 | C09 | C11 | 116.3° | 113.6° |
| C12 | C09 | C08 | 111.9° | 113.6° |
| C12 | C09 | C13 | 90.2° | 87.1° |
| C09 | C12 | H2 | 114.2° | 113.6° |
| C09 | C12 | H3 | 114.2° | 113.6° |
| O | C06 | C01 | 119.3° | 120.0° |
| O | C06 | C05 | 120.6° | 120.1° |
| C06 | O | H16 | 109.5° | 114.1° |
| C | C16 | C15 | 119.7° | 120.0° |
| C | C16 | H9 | 120.2° | 120.0° |
| C16 | C | H13 | 120.1° | 120.0° |
| C14 | C13 | C09 | 89.6° | 87.1° |
| C14 | C13 | H4 | 114.2° | 113.6° |
| C14 | C13 | H5 | 114.2° | 113.6° |
| C13 | C14 | H6 | 114.0° | 113.7° |
| C13 | C14 | H7 | 114.0° | 113.6° |
| C09 | C11 | C15 | 120.7° | 120.0° |
| C11 | C09 | C08 | 108.8° | 112.9° |
| C11 | C09 | C13 | 116.1° | 113.6° |
| C11 | C15 | C16 | 120.9° | 120.0° |
| C11 | C15 | H8 | 119.5° | 120.0° |
| C01 | N | C08 | 120.4° | 119.9° |
| N | C01 | C06 | 121.6° | 120.0° |
| N | C01 | C02 | 118.4° | 120.0° |
| C01 | N | H14 | 119.8° | 120.0° |
| N | C08 | C09 | 119.2° | 120.0° |
| N | C08 | O01 | 120.7° | 120.1° |
| C08 | N | H14 | 119.8° | 120.1° |
| C08 | C09 | C13 | 112.7° | 113.7° |
| C09 | C08 | O01 | 120.1° | 120.0° |
| C09 | C13 | H4 | 114.2° | 113.6° |
| C09 | C13 | H5 | 114.2° | 113.7° |
| C01 | C06 | C05 | 120.1° | 119.9° |
| C06 | C01 | C02 | 120.1° | 120.0° |
| C06 | C05 | C04 | 119.7° | 120.0° |
| C06 | C05 | H11 | 120.2° | 120.0° |
| C01 | C02 | C03 | 119.7° | 120.0° |
| C01 | C02 | H10 | 120.1° | 120.0° |
| C16 | C15 | H8 | 119.6° | 120.0° |
| C15 | C16 | H9 | 120.2° | 120.0° |
| C05 | C04 | C03 | 119.7° | 120.1° |
| C05 | C04 | O02 | 121.2° | 120.0° |
| C04 | C05 | H11 | 120.2° | 120.0° |
| C02 | C03 | C04 | 120.8° | 120.1° |
| C02 | C03 | CL | 119.7° | 119.9° |
| C03 | C02 | H10 | 120.1° | 120.0° |
| C03 | C04 | O02 | 119.0° | 119.9° |
| C04 | C03 | CL | 119.5° | 120.0° |
| C04 | O02 | H15 | 109.5° | 114.0° |
| H2 | C12 | H3 | 109.5° | 112.9° |
| H4 | C13 | H5 | 109.5° | 112.8° |
| H6 | C14 | H7 | 109.5° | 112.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C07 | C | H12 | 180.0° | 179.4° |
| C07 | C10 | C11 | H1 | 180.0° | 179.7° |
| C10 | C07 | C | C16 | 0.1° | 0.7° |
| C07 | C10 | C11 | C09 | 179.3° | 179.7° |
| C07 | C10 | C11 | C15 | 1.0° | 0.3° |
| C10 | C07 | C | H13 | 179.9° | 180.0° |
| C | C07 | C10 | C11 | 0.4° | 0.6° |
| C07 | C | C16 | H13 | 180.0° | 179.3° |
| C07 | C | C16 | C15 | 0.1° | 0.4° |
| C | C07 | C10 | H1 | 179.5° | 179.7° |
| C07 | C | C16 | H9 | 179.9° | 179.7° |
| C10 | C11 | C09 | C12 | 34.2° | 125.8° |
| C10 | C11 | C09 | C15 | 178.3° | 179.9° |
| C10 | C11 | C09 | C08 | 93.2° | 103.0° |
| C10 | C11 | C09 | C13 | 138.5° | 28.4° |
| C10 | C11 | C15 | C16 | 1.0° | 0.0° |
| C10 | C11 | C15 | H8 | 179.0° | 180.0° |
| C11 | C10 | C07 | H12 | 179.6° | 180.0° |
| C14 | C12 | C09 | H2 | 116.5° | 114.6° |
| C14 | C12 | C09 | H3 | 116.5° | 114.5° |
| C12 | C14 | C13 | H6 | 116.6° | 114.5° |
| C12 | C14 | C13 | H7 | 116.6° | 114.5° |
| C14 | C12 | C09 | C11 | 115.0° | 139.9° |
| C14 | C12 | C09 | C08 | 119.1° | 89.2° |
| C14 | C12 | C09 | C13 | 4.5° | 25.4° |
| C14 | C12 | H2 | H3 | 129.4° | 131.3° |
| C12 | C14 | C13 | H4 | 120.9° | 89.1° |
| C12 | C14 | C13 | H5 | 112.0° | 140.1° |
| C12 | C14 | H6 | H7 | 129.2° | 131.2° |
| C12 | C09 | C11 | C08 | 127.4° | 131.2° |
| C12 | C09 | C11 | C13 | 104.3° | 97.4° |
| C12 | C09 | C11 | C15 | 147.4° | 54.2° |
| C12 | C09 | C08 | N | 39.2° | 162.9° |
| C12 | C09 | C08 | C13 | 99.9° | 97.5° |
| C12 | C09 | C08 | O01 | 141.8° | 17.1° |
| C09 | C12 | H2 | H3 | 129.4° | 131.2° |
| C12 | C09 | C13 | H4 | 121.0° | 89.1° |
| C12 | C09 | C13 | H5 | 112.0° | 140.0° |
| C09 | C12 | C14 | H6 | 112.1° | 140.0° |
| C09 | C12 | C14 | H7 | 121.0° | 89.1° |
| O | C06 | C01 | N | 0.8° | 0.4° |
| O | C06 | C01 | C05 | 179.7° | 179.9° |
| O | C06 | C01 | C02 | 179.6° | 180.0° |
| O | C06 | C05 | C04 | 179.9° | 180.0° |
| O | C06 | C05 | H11 | 0.2° | 0.1° |
| C | C16 | C15 | C11 | 0.5° | 0.1° |
| C | C16 | C15 | H9 | 180.0° | 179.9° |
| C | C16 | C15 | H8 | 179.6° | 180.0° |
| C16 | C | C07 | H12 | 179.9° | 180.0° |
| C14 | C13 | C09 | C11 | 115.2° | 139.9° |
| C14 | C13 | C09 | C08 | 118.4° | 89.1° |
| C14 | C13 | C09 | H4 | 116.5° | 114.5° |
| C14 | C13 | C09 | H5 | 116.5° | 114.6° |
| C13 | C14 | C12 | H2 | 112.0° | 139.9° |
| C13 | C14 | C12 | H3 | 120.9° | 89.1° |
| C14 | C13 | H4 | H5 | 129.4° | 131.1° |
| C13 | C14 | H6 | H7 | 129.1° | 131.3° |
| C11 | C09 | C08 | N | 90.6° | 65.9° |
| C11 | C09 | C08 | C13 | 130.2° | 131.3° |
| C09 | C11 | C15 | C16 | 179.3° | 180.0° |
| C11 | C09 | C08 | O01 | 88.4° | 114.1° |
| C09 | C11 | C10 | H1 | 0.7° | 0.1° |
| C11 | C09 | C12 | H2 | 128.5° | 105.5° |
| C11 | C09 | C12 | H3 | 1.4° | 25.4° |
| C11 | C09 | C13 | H4 | 1.3° | 25.4° |
| C11 | C09 | C13 | H5 | 128.3° | 105.5° |
| C09 | C11 | C15 | H8 | 0.7° | 0.0° |
| C15 | C11 | C09 | C08 | 85.2° | 77.0° |
| C15 | C11 | C09 | C13 | 43.2° | 151.7° |
| C11 | C15 | C16 | H8 | 180.0° | 180.0° |
| C15 | C11 | C10 | H1 | 179.0° | 180.0° |
| C11 | C15 | C16 | H9 | 179.5° | 180.0° |
| C01 | N | C08 | H14 | 180.0° | 179.9° |
| C01 | N | C08 | C09 | 178.1° | 177.7° |
| N | C01 | C06 | C02 | 178.7° | 179.6° |
| N | C01 | C06 | C05 | 179.4° | 179.7° |
| C01 | N | C08 | O01 | 0.9° | 2.3° |
| N | C01 | C02 | C03 | 179.6° | 179.7° |
| N | C01 | C02 | H10 | 0.4° | 0.4° |
| N | C08 | C09 | O01 | 179.0° | 180.0° |
| N | C08 | C09 | C13 | 139.2° | 65.4° |
| C08 | N | C01 | C06 | 130.7° | 158.0° |
| C08 | N | C01 | C02 | 50.5° | 22.4° |
| C08 | C09 | C12 | H2 | 2.6° | 25.3° |
| C08 | C09 | C12 | H3 | 124.4° | 156.2° |
| C08 | C09 | C13 | H4 | 125.1° | 156.3° |
| C08 | C09 | C13 | H5 | 1.9° | 25.4° |
| C09 | C08 | N | H14 | 1.9° | 2.3° |
| C13 | C09 | C08 | O01 | 41.8° | 114.6° |
| C13 | C09 | C12 | H2 | 112.0° | 140.0° |
| C13 | C09 | C12 | H3 | 120.9° | 89.1° |
| C09 | C13 | H4 | H5 | 129.4° | 131.3° |
| C09 | C13 | C14 | H6 | 112.1° | 140.0° |
| C09 | C13 | C14 | H7 | 121.1° | 89.1° |
| C01 | C06 | C05 | C04 | 0.2° | 0.0° |
| C06 | C01 | C02 | C03 | 0.8° | 0.1° |
| C06 | C01 | C02 | H10 | 179.2° | 180.0° |
| C01 | C06 | C05 | H11 | 179.9° | 180.0° |
| C06 | C01 | N | H14 | 49.3° | 22.0° |
| C01 | C06 | O | H16 | 180.0° | 89.9° |
| C05 | C06 | C01 | C02 | 0.7° | 0.1° |
| C06 | C05 | C04 | H11 | 180.0° | 179.9° |
| C06 | C05 | C04 | C03 | 0.2° | 0.0° |
| C06 | C05 | C04 | O02 | 179.9° | 180.0° |
| C05 | C06 | O | H16 | 0.3° | 90.0° |
| C01 | C02 | C03 | H10 | 180.0° | 179.9° |
| C01 | C02 | C03 | C04 | 0.5° | 0.1° |
| C01 | C02 | C03 | CL | 179.6° | 179.9° |
| C02 | C01 | N | H14 | 129.4° | 157.7° |
| C15 | C16 | C | H13 | 179.9° | 179.7° |
| O01 | C08 | N | H14 | 179.1° | 177.8° |
| C05 | C04 | C03 | C02 | 0.1° | 0.1° |
| C05 | C04 | C03 | O02 | 179.9° | 180.0° |
| C05 | C04 | C03 | CL | 179.8° | 180.0° |
| C05 | C04 | O02 | H15 | 180.0° | 90.0° |
| C02 | C03 | C04 | CL | 179.9° | 180.0° |
| C02 | C03 | C04 | O02 | 180.0° | 180.0° |
| C04 | C03 | C02 | H10 | 179.5° | 180.0° |
| C03 | C04 | C05 | H11 | 179.8° | 180.0° |
| C03 | C04 | O02 | H15 | 0.1° | 90.0° |
| O02 | C04 | C03 | CL | 0.1° | 0.0° |
| O02 | C04 | C05 | H11 | 0.2° | 0.1° |
| CL | C03 | C02 | H10 | 0.3° | 0.1° |
| H1 | C10 | C07 | H12 | 0.4° | 0.3° |
| H2 | C12 | C14 | H6 | 131.4° | 105.5° |
| H2 | C12 | C14 | H7 | 4.5° | 25.4° |
| H3 | C12 | C14 | H6 | 4.3° | 25.5° |
| H3 | C12 | C14 | H7 | 122.5° | 156.4° |
| H4 | C13 | C14 | H6 | 4.4° | 25.4° |
| H4 | C13 | C14 | H7 | 122.5° | 156.3° |
| H5 | C13 | C14 | H6 | 131.4° | 105.3° |
| H5 | C13 | C14 | H7 | 4.6° | 25.6° |
| H8 | C15 | C16 | H9 | 0.4° | 0.0° |
| H9 | C16 | C | H13 | 0.1° | 0.4° |
| H12 | C07 | C | H13 | 0.1° | 0.6° |
