42W
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C05 | C04 | doub | 1.38Å | 1.44Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.40Å | Aromatic |
| C04 | C03 | sing | 1.38Å | 1.40Å | Aromatic |
| C06 | C07 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C13 | sing | 1.47Å | 1.56Å | |
| C14 | C16 | doub | 1.36Å | 1.38Å | |
| C03 | C08 | doub | 1.38Å | 1.41Å | Aromatic |
| C09 | C13 | sing | 1.42Å | 1.40Å | |
| C09 | C10 | doub | 1.36Å | 1.42Å | |
| C13 | C12 | doub | 1.38Å | 1.40Å | |
| C16 | N | sing | 1.40Å | 1.36Å | |
| C16 | C | sing | 1.47Å | 1.37Å | |
| C10 | C11 | sing | 1.41Å | 1.42Å | |
| C07 | C08 | sing | 1.38Å | 1.44Å | Aromatic |
| C08 | C02 | sing | 1.51Å | 1.54Å | |
| N | C15 | sing | 1.34Å | 1.35Å | |
| C12 | N02 | sing | 1.35Å | 1.39Å | |
| C11 | N02 | sing | 1.35Å | 1.37Å | |
| C11 | O01 | doub | 1.22Å | 1.24Å | |
| N02 | C02 | sing | 1.47Å | 1.42Å | |
| C | O | doub | 1.22Å | 1.21Å | |
| C | N01 | sing | 1.35Å | 1.35Å | |
| C15 | N01 | sing | 1.34Å | 1.36Å | |
| C15 | S | doub | 1.71Å | 1.69Å | |
| N01 | C01 | sing | 1.47Å | 1.45Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C02 | H5 | sing | 1.09Å | 1.10Å | |
| C02 | H6 | sing | 1.09Å | 1.10Å | |
| C03 | H7 | sing | 1.08Å | 1.08Å | |
| C04 | H8 | sing | 1.08Å | 1.08Å | |
| C05 | H9 | sing | 1.08Å | 1.08Å | |
| C06 | H10 | sing | 1.08Å | 1.08Å | |
| C07 | H11 | sing | 1.08Å | 1.08Å | |
| C09 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| N | H15 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C04 | C05 | C06 | 121.3° | 120.1° |
| C05 | C04 | C03 | 119.6° | 119.9° |
| C05 | C04 | H8 | 120.2° | 120.0° |
| C04 | C05 | H9 | 119.3° | 119.9° |
| C05 | C06 | C07 | 118.7° | 120.0° |
| C06 | C05 | H9 | 119.3° | 120.0° |
| C05 | C06 | H10 | 120.6° | 120.0° |
| C04 | C03 | C08 | 119.7° | 120.0° |
| C04 | C03 | H7 | 120.2° | 120.0° |
| C03 | C04 | H8 | 120.2° | 120.0° |
| C06 | C07 | C08 | 120.7° | 120.0° |
| C07 | C06 | H10 | 120.6° | 120.0° |
| C06 | C07 | H11 | 119.7° | 120.0° |
| C13 | C14 | C16 | 122.9° | 120.0° |
| C14 | C13 | C09 | 120.2° | 120.3° |
| C14 | C13 | C12 | 120.0° | 120.3° |
| C13 | C14 | H14 | 118.5° | 120.0° |
| C14 | C16 | N | 124.2° | 127.5° |
| C14 | C16 | C | 128.0° | 127.4° |
| C16 | C14 | H14 | 118.5° | 119.9° |
| C03 | C08 | C07 | 119.9° | 120.0° |
| C03 | C08 | C02 | 120.0° | 120.0° |
| C08 | C03 | H7 | 120.2° | 120.0° |
| C13 | C09 | C10 | 119.0° | 119.0° |
| C09 | C13 | C12 | 119.9° | 119.4° |
| C13 | C09 | H12 | 120.5° | 120.5° |
| C09 | C10 | C11 | 119.5° | 119.5° |
| C09 | C10 | H1 | 120.2° | 120.3° |
| C10 | C09 | H12 | 120.5° | 120.5° |
| C13 | C12 | N02 | 121.0° | 120.3° |
| C13 | C12 | H13 | 119.5° | 119.9° |
| N | C16 | C | 107.8° | 105.2° |
| C16 | N | C15 | 107.8° | 107.8° |
| C16 | N | H15 | 126.1° | 126.1° |
| C16 | C | O | 127.7° | 126.9° |
| C16 | C | N01 | 107.8° | 106.2° |
| C10 | C11 | N02 | 120.4° | 120.6° |
| C10 | C11 | O01 | 119.1° | 119.7° |
| C11 | C10 | H1 | 120.3° | 120.2° |
| C07 | C08 | C02 | 120.1° | 120.0° |
| C08 | C07 | H11 | 119.7° | 120.0° |
| C08 | C02 | N02 | 115.1° | 109.5° |
| C08 | C02 | H5 | 108.1° | 109.5° |
| C08 | C02 | H6 | 108.0° | 109.5° |
| N | C15 | N01 | 108.5° | 111.0° |
| N | C15 | S | 125.2° | 124.5° |
| C15 | N | H15 | 126.1° | 126.2° |
| C12 | N02 | C11 | 120.2° | 121.1° |
| C12 | N02 | C02 | 119.6° | 119.4° |
| N02 | C12 | H13 | 119.5° | 119.8° |
| N02 | C11 | O01 | 120.5° | 119.7° |
| C11 | N02 | C02 | 120.2° | 119.5° |
| N02 | C02 | H5 | 108.1° | 109.4° |
| N02 | C02 | H6 | 108.1° | 109.5° |
| O | C | N01 | 124.5° | 126.9° |
| C | N01 | C15 | 108.0° | 109.9° |
| C | N01 | C01 | 125.3° | 125.1° |
| N01 | C15 | S | 126.3° | 124.6° |
| C15 | N01 | C01 | 126.7° | 125.0° |
| N01 | C01 | H2 | 109.5° | 109.5° |
| N01 | C01 | H3 | 109.4° | 109.4° |
| N01 | C01 | H4 | 109.4° | 109.4° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H4 | 109.5° | 109.5° |
| H3 | C01 | H4 | 109.5° | 109.4° |
| H5 | C02 | H6 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C04 | C05 | C06 | H9 | 180.0° | 180.0° |
| C05 | C04 | C03 | H8 | 180.0° | 180.0° |
| C04 | C05 | C06 | C07 | 0.5° | 0.0° |
| C05 | C04 | C03 | C08 | 0.7° | 0.0° |
| C05 | C04 | C03 | H7 | 179.3° | 179.7° |
| C04 | C05 | C06 | H10 | 179.5° | 179.9° |
| C06 | C05 | C04 | C03 | 0.5° | 0.0° |
| C05 | C06 | C07 | H10 | 180.0° | 179.9° |
| C05 | C06 | C07 | C08 | 0.6° | 0.0° |
| C06 | C05 | C04 | H8 | 179.4° | 180.0° |
| C05 | C06 | C07 | H11 | 179.4° | 180.0° |
| C04 | C03 | C08 | H7 | 180.0° | 179.7° |
| C04 | C03 | C08 | C07 | 0.8° | 0.0° |
| C04 | C03 | C08 | C02 | 179.6° | 179.7° |
| C03 | C04 | C05 | H9 | 179.5° | 180.0° |
| C06 | C07 | C08 | C03 | 0.8° | 0.0° |
| C06 | C07 | C08 | H11 | 180.0° | 179.9° |
| C06 | C07 | C08 | C02 | 179.6° | 179.7° |
| C07 | C06 | C05 | H9 | 179.5° | 180.0° |
| C13 | C14 | C16 | H14 | 180.0° | 180.0° |
| C14 | C13 | C09 | C12 | 179.2° | 179.7° |
| C14 | C13 | C09 | C10 | 179.8° | 179.7° |
| C13 | C14 | C16 | N | 138.8° | 173.8° |
| C13 | C14 | C16 | C | 41.7° | 6.5° |
| C14 | C13 | C12 | N02 | 179.0° | 180.0° |
| C14 | C13 | C09 | H12 | 0.2° | 0.3° |
| C14 | C13 | C12 | H13 | 1.0° | 0.3° |
| C16 | C14 | C13 | C09 | 76.2° | 123.6° |
| C16 | C14 | C13 | C12 | 104.5° | 56.1° |
| C14 | C16 | N | C | 179.6° | 179.8° |
| C14 | C16 | N | C15 | 179.9° | 180.0° |
| C14 | C16 | C | O | 0.1° | 0.0° |
| C14 | C16 | C | N01 | 179.8° | 179.9° |
| C14 | C16 | N | H15 | 0.1° | 0.0° |
| C03 | C08 | C07 | C02 | 178.8° | 179.7° |
| C03 | C08 | C02 | N02 | 88.6° | 90.0° |
| C03 | C08 | C02 | H5 | 150.6° | 150.0° |
| C03 | C08 | C02 | H6 | 32.2° | 30.0° |
| C08 | C03 | C04 | H8 | 179.3° | 180.0° |
| C03 | C08 | C07 | H11 | 179.2° | 180.0° |
| C13 | C09 | C10 | H12 | 180.0° | 180.0° |
| C13 | C09 | C10 | C11 | 0.8° | 0.0° |
| C09 | C13 | C12 | N02 | 0.3° | 0.3° |
| C13 | C09 | C10 | H1 | 179.2° | 179.7° |
| C09 | C13 | C12 | H13 | 179.7° | 180.0° |
| C09 | C13 | C14 | H14 | 103.8° | 56.5° |
| C10 | C09 | C13 | C12 | 0.6° | 0.0° |
| C09 | C10 | C11 | H1 | 180.0° | 179.7° |
| C09 | C10 | C11 | N02 | 0.2° | 0.3° |
| C09 | C10 | C11 | O01 | 179.5° | 179.7° |
| C13 | C12 | N02 | H13 | 180.0° | 179.7° |
| C13 | C12 | N02 | C11 | 0.9° | 0.5° |
| C13 | C12 | N02 | C02 | 179.7° | 180.0° |
| C12 | C13 | C09 | H12 | 179.5° | 180.0° |
| C12 | C13 | C14 | H14 | 75.5° | 123.9° |
| C16 | N | C15 | H15 | 180.0° | 180.0° |
| N | C16 | C | O | 179.7° | 179.8° |
| N | C16 | C | N01 | 0.3° | 0.3° |
| C16 | N | C15 | N01 | 0.3° | 0.0° |
| C16 | N | C15 | S | 179.7° | 179.7° |
| N | C16 | C14 | H14 | 41.2° | 6.2° |
| C | C16 | N | C15 | 0.3° | 0.2° |
| C16 | C | O | N01 | 179.9° | 179.9° |
| C16 | C | N01 | C15 | 0.1° | 0.3° |
| C16 | C | N01 | C01 | 179.9° | 179.7° |
| C | C16 | C14 | H14 | 138.2° | 173.6° |
| C | C16 | N | H15 | 179.7° | 179.8° |
| C10 | C11 | N02 | C12 | 0.7° | 0.5° |
| C10 | C11 | N02 | O01 | 179.7° | 179.9° |
| C10 | C11 | N02 | C02 | 179.4° | 180.0° |
| C11 | C10 | C09 | H12 | 179.2° | 180.0° |
| C07 | C08 | C02 | N02 | 92.6° | 90.3° |
| C07 | C08 | C02 | H5 | 28.2° | 29.7° |
| C07 | C08 | C02 | H6 | 146.6° | 149.7° |
| C07 | C08 | C03 | H7 | 179.2° | 179.7° |
| C08 | C07 | C06 | H10 | 179.4° | 179.9° |
| C08 | C02 | N02 | C12 | 61.9° | 90.5° |
| C08 | C02 | N02 | C11 | 119.3° | 90.0° |
| C08 | C02 | N02 | H5 | 120.8° | 120.1° |
| C08 | C02 | N02 | H6 | 120.8° | 120.0° |
| C08 | C02 | H5 | H6 | 117.5° | 120.0° |
| C02 | C08 | C03 | H7 | 0.4° | 0.0° |
| C02 | C08 | C07 | H11 | 0.4° | 0.3° |
| N | C15 | N01 | C | 0.1° | 0.2° |
| N | C15 | N01 | S | 180.0° | 179.7° |
| N | C15 | N01 | C01 | 179.9° | 179.8° |
| C12 | N02 | C11 | C02 | 178.8° | 179.5° |
| C12 | N02 | C11 | O01 | 179.7° | 179.4° |
| C12 | N02 | C02 | H5 | 59.0° | 149.4° |
| C12 | N02 | C02 | H6 | 177.3° | 29.5° |
| N02 | C11 | C10 | H1 | 179.8° | 179.9° |
| C11 | N02 | C02 | H5 | 119.8° | 30.1° |
| C11 | N02 | C02 | H6 | 1.5° | 150.0° |
| C11 | N02 | C12 | H13 | 179.1° | 179.7° |
| O01 | C11 | N02 | C02 | 0.9° | 0.1° |
| O01 | C11 | C10 | H1 | 0.5° | 0.0° |
| N02 | C02 | H5 | H6 | 117.4° | 120.0° |
| C02 | N02 | C12 | H13 | 0.3° | 0.3° |
| O | C | N01 | C15 | 179.8° | 179.8° |
| O | C | N01 | C01 | 0.1° | 0.3° |
| C | N01 | C15 | C01 | 180.0° | 180.0° |
| C | N01 | C15 | S | 179.9° | 179.9° |
| C | N01 | C01 | H2 | 180.0° | 179.9° |
| C | N01 | C01 | H3 | 60.0° | 60.0° |
| C | N01 | C01 | H4 | 60.0° | 59.9° |
| C15 | N01 | C01 | H2 | 0.0° | 0.1° |
| C15 | N01 | C01 | H3 | 120.0° | 120.0° |
| C15 | N01 | C01 | H4 | 120.0° | 120.1° |
| N01 | C15 | N | H15 | 179.7° | 180.0° |
| S | C15 | N01 | C01 | 0.1° | 0.0° |
| S | C15 | N | H15 | 0.3° | 0.3° |
| N01 | C01 | H2 | H3 | 120.0° | 120.0° |
| N01 | C01 | H2 | H4 | 120.0° | 120.0° |
| N01 | C01 | H3 | H4 | 120.0° | 119.9° |
| H1 | C10 | C09 | H12 | 0.8° | 0.3° |
| H2 | C01 | H3 | H4 | 120.0° | 120.0° |
| H7 | C03 | C04 | H8 | 0.8° | 0.3° |
| H8 | C04 | C05 | H9 | 0.6° | 0.0° |
| H9 | C05 | C06 | H10 | 0.5° | 0.1° |
| H10 | C06 | C07 | H11 | 0.6° | 0.0° |
