WK6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | C8 | sing | 1.76Å | 1.75Å | |
| S1 | C13 | sing | 1.81Å | 1.77Å | |
| C1 | C2 | doub | 1.38Å | 1.37Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.41Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.37Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C7 | sing | 1.51Å | 1.52Å | |
| C5 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| C7 | N1 | sing | 1.46Å | 1.48Å | |
| N1 | C8 | sing | 1.35Å | 1.39Å | |
| C8 | S2 | doub | 1.71Å | 1.60Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C9 | C17 | sing | 1.53Å | 1.54Å | |
| C10 | C11 | sing | 1.51Å | 1.52Å | |
| C11 | O1 | doub | 1.21Å | 1.24Å | |
| C11 | N2 | sing | 1.35Å | 1.34Å | |
| N2 | C12 | sing | 1.47Å | 1.47Å | |
| C12 | C13 | sing | 1.53Å | 1.55Å | |
| C12 | C14 | sing | 1.51Å | 1.51Å | |
| C14 | O2 | doub | 1.21Å | 1.20Å | |
| C14 | N3 | sing | 1.35Å | 1.33Å | |
| N3 | C15 | sing | 1.47Å | 1.46Å | |
| C15 | C16 | sing | 1.51Å | 1.50Å | |
| C16 | O3 | doub | 1.21Å | 1.25Å | |
| C16 | O4 | sing | 1.34Å | 1.25Å | |
| C17 | C18 | sing | 1.51Å | 1.53Å | |
| C17 | N4 | sing | 1.47Å | 1.50Å | |
| C18 | O5 | doub | 1.21Å | 1.26Å | |
| C18 | O6 | sing | 1.34Å | 1.25Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| N1 | H8 | sing | 0.97Å | 1.00Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| N2 | H13 | sing | 0.97Å | 1.00Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.09Å | 1.10Å | |
| N3 | H17 | sing | 0.97Å | 1.00Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| O4 | H24 | sing | 0.97Å | 0.95Å | |
| C17 | H20 | sing | 1.09Å | 1.10Å | |
| O6 | H25 | sing | 0.97Å | 0.95Å | |
| N4 | H23 | sing | 1.01Å | 1.00Å | |
| N4 | H21 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | S1 | C13 | 112.0° | 100.0° |
| S1 | C8 | N1 | 121.2° | 120.0° |
| S1 | C8 | S2 | 121.2° | 120.0° |
| S1 | C13 | C12 | 115.5° | 109.5° |
| S1 | C13 | H15 | 107.9° | 109.5° |
| S1 | C13 | H16 | 108.0° | 109.4° |
| C2 | C1 | C6 | 115.9° | 120.0° |
| C1 | C2 | C3 | 121.4° | 120.0° |
| C2 | C1 | H1 | 122.0° | 120.0° |
| C1 | C2 | H2 | 119.3° | 120.0° |
| C1 | C6 | C5 | 121.9° | 120.0° |
| C6 | C1 | H1 | 122.1° | 120.0° |
| C1 | C6 | H5 | 119.0° | 120.0° |
| C2 | C3 | C4 | 123.8° | 120.0° |
| C3 | C2 | H2 | 119.3° | 120.0° |
| C2 | C3 | H3 | 118.1° | 119.9° |
| C3 | C4 | C5 | 114.5° | 120.0° |
| C3 | C4 | C7 | 119.7° | 120.0° |
| C4 | C3 | H3 | 118.1° | 120.0° |
| C5 | C4 | C7 | 125.8° | 120.0° |
| C4 | C5 | C6 | 122.4° | 120.0° |
| C4 | C5 | H4 | 118.8° | 120.0° |
| C4 | C7 | N1 | 115.7° | 109.5° |
| C4 | C7 | H6 | 107.9° | 109.5° |
| C4 | C7 | H7 | 107.9° | 109.5° |
| C6 | C5 | H4 | 118.8° | 120.0° |
| C5 | C6 | H5 | 119.0° | 120.0° |
| C7 | N1 | C8 | 133.6° | 120.0° |
| N1 | C7 | H6 | 107.9° | 109.5° |
| N1 | C7 | H7 | 107.9° | 109.5° |
| C7 | N1 | H8 | 113.2° | 120.0° |
| N1 | C8 | S2 | 117.6° | 120.0° |
| C8 | N1 | H8 | 113.2° | 120.0° |
| C10 | C9 | C17 | 115.0° | 109.4° |
| C9 | C10 | C11 | 111.5° | 109.5° |
| C10 | C9 | H9 | 108.1° | 109.4° |
| C10 | C9 | H10 | 108.1° | 109.5° |
| C9 | C10 | H11 | 108.9° | 109.5° |
| C9 | C10 | H12 | 109.0° | 109.4° |
| C9 | C17 | C18 | 105.3° | 109.5° |
| C9 | C17 | N4 | 108.9° | 109.4° |
| C17 | C9 | H9 | 108.1° | 109.4° |
| C17 | C9 | H10 | 108.1° | 109.5° |
| C9 | C17 | H20 | 109.5° | 109.5° |
| C10 | C11 | O1 | 123.4° | 120.0° |
| C10 | C11 | N2 | 111.5° | 120.0° |
| C11 | C10 | H11 | 109.0° | 109.5° |
| C11 | C10 | H12 | 108.9° | 109.4° |
| O1 | C11 | N2 | 125.0° | 120.0° |
| C11 | N2 | C12 | 126.4° | 120.0° |
| C11 | N2 | H13 | 116.8° | 120.0° |
| N2 | C12 | C13 | 106.0° | 109.5° |
| N2 | C12 | C14 | 109.7° | 109.5° |
| C12 | N2 | H13 | 116.8° | 120.0° |
| N2 | C12 | H14 | 112.0° | 109.4° |
| C13 | C12 | C14 | 106.7° | 109.5° |
| C13 | C12 | H14 | 110.8° | 109.5° |
| C12 | C13 | H15 | 107.9° | 109.5° |
| C12 | C13 | H16 | 108.0° | 109.5° |
| C12 | C14 | O2 | 119.9° | 120.0° |
| C12 | C14 | N3 | 121.2° | 120.0° |
| C14 | C12 | H14 | 111.3° | 109.5° |
| O2 | C14 | N3 | 118.8° | 120.0° |
| C14 | N3 | C15 | 124.0° | 120.0° |
| C14 | N3 | H17 | 118.0° | 120.1° |
| N3 | C15 | C16 | 114.7° | 109.4° |
| C15 | N3 | H17 | 118.0° | 120.0° |
| N3 | C15 | H18 | 108.1° | 109.4° |
| N3 | C15 | H19 | 108.1° | 109.5° |
| C15 | C16 | O3 | 119.3° | 120.0° |
| C15 | C16 | O4 | 113.9° | 120.0° |
| C16 | C15 | H18 | 108.1° | 109.5° |
| C16 | C15 | H19 | 108.1° | 109.5° |
| O3 | C16 | O4 | 126.8° | 120.0° |
| C16 | O4 | H24 | 109.5° | 117.0° |
| C18 | C17 | N4 | 113.2° | 109.5° |
| C17 | C18 | O5 | 120.1° | 120.0° |
| C17 | C18 | O6 | 116.3° | 120.0° |
| C18 | C17 | H20 | 109.7° | 109.5° |
| N4 | C17 | H20 | 110.1° | 109.5° |
| C17 | N4 | H23 | 109.5° | 111.0° |
| C17 | N4 | H21 | 109.5° | 111.0° |
| O5 | C18 | O6 | 123.5° | 120.0° |
| C18 | O6 | H25 | 109.5° | 117.0° |
| H6 | C7 | H7 | 109.4° | 109.4° |
| H9 | C9 | H10 | 109.5° | 109.6° |
| H11 | C10 | H12 | 109.5° | 109.5° |
| H15 | C13 | H16 | 109.5° | 109.5° |
| H18 | C15 | H19 | 109.5° | 109.5° |
| H23 | N4 | H21 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C8 | N1 | C7 | 177.7° | 180.0° |
| S1 | C8 | N1 | S2 | 179.1° | 180.0° |
| C8 | S1 | C13 | C12 | 115.3° | 180.0° |
| S1 | C8 | N1 | H8 | 2.4° | 0.0° |
| C8 | S1 | C13 | H15 | 5.5° | 60.0° |
| C8 | S1 | C13 | H16 | 123.8° | 60.0° |
| C13 | S1 | C8 | N1 | 170.3° | 180.0° |
| C13 | S1 | C8 | S2 | 10.6° | 0.0° |
| S1 | C13 | C12 | N2 | 66.7° | 60.0° |
| S1 | C13 | C12 | H15 | 120.9° | 120.0° |
| S1 | C13 | C12 | H16 | 120.9° | 120.0° |
| S1 | C13 | C12 | C14 | 176.5° | 180.0° |
| S1 | C13 | C12 | H14 | 55.1° | 60.0° |
| S1 | C13 | H15 | H16 | 117.3° | 120.0° |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 1.7° | 0.1° |
| C2 | C1 | C6 | C5 | 3.2° | 0.0° |
| C1 | C2 | C3 | H3 | 178.3° | 179.9° |
| C2 | C1 | C6 | H5 | 176.8° | 180.0° |
| C6 | C1 | C2 | C3 | 3.1° | 0.0° |
| C1 | C6 | C5 | C4 | 2.0° | 0.0° |
| C1 | C6 | C5 | H5 | 180.0° | 180.0° |
| C6 | C1 | C2 | H2 | 176.9° | 180.0° |
| C1 | C6 | C5 | H4 | 178.0° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.2° | 0.1° |
| C2 | C3 | C4 | C7 | 179.6° | 180.0° |
| C3 | C2 | C1 | H1 | 176.9° | 179.7° |
| C3 | C4 | C5 | C7 | 179.8° | 180.0° |
| C3 | C4 | C5 | C6 | 0.3° | 0.0° |
| C3 | C4 | C7 | N1 | 174.3° | 90.0° |
| C4 | C3 | C2 | H2 | 178.3° | 180.0° |
| C3 | C4 | C5 | H4 | 179.7° | 179.9° |
| C3 | C4 | C7 | H6 | 64.8° | 150.0° |
| C3 | C4 | C7 | H7 | 53.4° | 30.0° |
| C4 | C5 | C6 | H4 | 180.0° | 180.0° |
| C5 | C4 | C7 | N1 | 5.5° | 90.0° |
| C5 | C4 | C3 | H3 | 179.8° | 179.9° |
| C4 | C5 | C6 | H5 | 178.0° | 180.0° |
| C5 | C4 | C7 | H6 | 115.4° | 30.0° |
| C5 | C4 | C7 | H7 | 126.4° | 150.0° |
| C7 | C4 | C5 | C6 | 179.5° | 180.0° |
| C4 | C7 | N1 | H6 | 120.9° | 120.0° |
| C4 | C7 | N1 | H7 | 120.9° | 120.1° |
| C4 | C7 | N1 | C8 | 163.9° | 180.0° |
| C7 | C4 | C3 | H3 | 0.4° | 0.1° |
| C7 | C4 | C5 | H4 | 0.5° | 0.1° |
| C4 | C7 | H6 | H7 | 117.2° | 120.0° |
| C4 | C7 | N1 | H8 | 16.1° | 0.0° |
| C5 | C6 | C1 | H1 | 176.7° | 179.7° |
| C7 | N1 | C8 | H8 | 180.0° | 180.0° |
| C7 | N1 | C8 | S2 | 3.2° | 0.0° |
| N1 | C7 | H6 | H7 | 117.1° | 119.9° |
| C8 | N1 | C7 | H6 | 43.0° | 60.0° |
| C8 | N1 | C7 | H7 | 75.1° | 59.9° |
| S2 | C8 | N1 | H8 | 176.8° | 180.0° |
| C10 | C9 | C17 | H9 | 120.8° | 119.9° |
| C10 | C9 | C17 | H10 | 120.8° | 120.0° |
| C9 | C10 | C11 | H11 | 120.3° | 120.1° |
| C9 | C10 | C11 | H12 | 120.3° | 119.9° |
| C9 | C10 | C11 | O1 | 5.4° | 0.1° |
| C9 | C10 | C11 | N2 | 176.6° | 180.0° |
| C10 | C9 | C17 | C18 | 70.3° | 174.9° |
| C10 | C9 | C17 | N4 | 168.0° | 65.0° |
| C10 | C9 | H9 | H10 | 117.5° | 120.0° |
| C9 | C10 | H11 | H12 | 119.1° | 120.0° |
| C10 | C9 | C17 | H20 | 47.6° | 54.9° |
| C17 | C9 | C10 | C11 | 174.3° | 180.0° |
| C9 | C17 | C18 | N4 | 118.9° | 120.0° |
| C9 | C17 | C18 | H20 | 117.7° | 120.0° |
| C9 | C17 | N4 | H20 | 120.0° | 120.0° |
| C9 | C17 | C18 | O5 | 77.2° | 99.9° |
| C9 | C17 | C18 | O6 | 99.0° | 80.0° |
| C17 | C9 | H9 | H10 | 117.5° | 120.1° |
| C17 | C9 | C10 | H11 | 65.4° | 60.0° |
| C17 | C9 | C10 | H12 | 54.0° | 60.1° |
| C9 | C17 | N4 | H23 | 180.0° | 60.0° |
| C9 | C17 | N4 | H21 | 60.0° | 63.9° |
| C10 | C11 | O1 | N2 | 177.7° | 179.9° |
| C10 | C11 | N2 | C12 | 179.8° | 180.0° |
| C11 | C10 | C9 | H9 | 64.9° | 60.1° |
| C11 | C10 | C9 | H10 | 53.5° | 60.0° |
| C11 | C10 | H11 | H12 | 119.1° | 120.0° |
| C10 | C11 | N2 | H13 | 0.2° | 0.1° |
| O1 | C11 | N2 | C12 | 1.9° | 0.0° |
| O1 | C11 | C10 | H11 | 114.9° | 120.0° |
| O1 | C11 | C10 | H12 | 125.7° | 120.0° |
| O1 | C11 | N2 | H13 | 178.1° | 180.0° |
| C11 | N2 | C12 | H13 | 180.0° | 179.9° |
| C11 | N2 | C12 | C13 | 121.1° | 155.0° |
| C11 | N2 | C12 | C14 | 124.1° | 84.9° |
| N2 | C11 | C10 | H11 | 63.1° | 60.0° |
| N2 | C11 | C10 | H12 | 56.3° | 60.1° |
| C11 | N2 | C12 | H14 | 0.1° | 35.0° |
| N2 | C12 | C13 | C14 | 116.8° | 120.0° |
| N2 | C12 | C13 | H14 | 121.8° | 120.0° |
| N2 | C12 | C14 | H14 | 124.5° | 120.0° |
| N2 | C12 | C14 | O2 | 161.3° | 0.1° |
| N2 | C12 | C14 | N3 | 16.3° | 180.0° |
| N2 | C12 | C13 | H15 | 172.5° | 180.0° |
| N2 | C12 | C13 | H16 | 54.2° | 60.0° |
| C13 | C12 | C14 | H14 | 121.1° | 120.0° |
| C13 | C12 | C14 | O2 | 46.9° | 120.0° |
| C13 | C12 | C14 | N3 | 130.7° | 59.9° |
| C13 | C12 | N2 | H13 | 58.9° | 25.1° |
| C12 | C13 | H15 | H16 | 117.3° | 120.0° |
| C12 | C14 | O2 | N3 | 177.7° | 179.9° |
| C12 | C14 | N3 | C15 | 176.3° | 180.0° |
| C14 | C12 | N2 | H13 | 55.9° | 95.0° |
| C14 | C12 | C13 | H15 | 55.6° | 60.0° |
| C14 | C12 | C13 | H16 | 62.6° | 60.0° |
| C12 | C14 | N3 | H17 | 3.7° | 0.1° |
| O2 | C14 | N3 | C15 | 1.4° | 0.1° |
| O2 | C14 | C12 | H14 | 74.1° | 120.0° |
| O2 | C14 | N3 | H17 | 178.7° | 180.0° |
| C14 | N3 | C15 | H17 | 180.0° | 179.9° |
| C14 | N3 | C15 | C16 | 118.8° | 180.0° |
| N3 | C14 | C12 | H14 | 108.2° | 60.1° |
| C14 | N3 | C15 | H18 | 1.9° | 60.0° |
| C14 | N3 | C15 | H19 | 120.4° | 60.0° |
| N3 | C15 | C16 | H18 | 120.8° | 119.9° |
| N3 | C15 | C16 | H19 | 120.8° | 120.0° |
| N3 | C15 | C16 | O3 | 14.2° | 0.0° |
| N3 | C15 | C16 | O4 | 164.4° | 180.0° |
| N3 | C15 | H18 | H19 | 117.6° | 120.0° |
| C15 | C16 | O3 | O4 | 178.4° | 180.0° |
| C16 | C15 | N3 | H17 | 61.2° | 0.0° |
| C16 | C15 | H18 | H19 | 117.6° | 120.1° |
| C15 | C16 | O4 | H24 | 178.5° | 180.0° |
| O3 | C16 | C15 | H18 | 106.6° | 120.0° |
| O3 | C16 | C15 | H19 | 135.0° | 119.9° |
| O3 | C16 | O4 | H24 | 0.0° | 0.0° |
| O4 | C16 | C15 | H18 | 74.8° | 60.0° |
| O4 | C16 | C15 | H19 | 43.7° | 60.0° |
| C18 | C17 | N4 | H20 | 123.2° | 120.0° |
| C17 | C18 | O5 | O6 | 175.9° | 179.9° |
| C18 | C17 | C9 | H9 | 50.5° | 55.1° |
| C18 | C17 | C9 | H10 | 168.9° | 65.1° |
| C17 | C18 | O6 | H25 | 176.1° | 180.0° |
| C18 | C17 | N4 | H23 | 63.2° | 60.0° |
| C18 | C17 | N4 | H21 | 56.8° | 176.0° |
| N4 | C17 | C18 | O5 | 163.9° | 20.1° |
| N4 | C17 | C18 | O6 | 19.9° | 160.0° |
| N4 | C17 | C9 | H9 | 71.2° | 175.1° |
| N4 | C17 | C9 | H10 | 47.2° | 55.0° |
| C17 | N4 | H23 | H21 | 120.0° | 124.0° |
| O5 | C18 | C17 | H20 | 40.5° | 140.1° |
| O5 | C18 | O6 | H25 | 0.0° | 0.0° |
| O6 | C18 | C17 | H20 | 143.3° | 40.0° |
| H1 | C1 | C2 | H2 | 3.1° | 0.3° |
| H1 | C1 | C6 | H5 | 3.3° | 0.3° |
| H2 | C2 | C3 | H3 | 1.7° | 0.0° |
| H4 | C5 | C6 | H5 | 2.0° | 0.0° |
| H6 | C7 | N1 | H8 | 137.0° | 120.0° |
| H7 | C7 | N1 | H8 | 104.9° | 120.1° |
| H9 | C9 | C10 | H11 | 55.4° | 59.9° |
| H9 | C9 | C10 | H12 | 174.8° | 180.0° |
| H9 | C9 | C17 | H20 | 168.4° | 64.9° |
| H10 | C9 | C10 | H11 | 173.8° | 180.0° |
| H10 | C9 | C10 | H12 | 66.8° | 59.9° |
| H10 | C9 | C17 | H20 | 73.2° | 174.9° |
| H13 | N2 | C12 | H14 | 179.9° | 145.1° |
| H14 | C12 | C13 | H15 | 65.7° | 60.0° |
| H14 | C12 | C13 | H16 | 176.0° | 179.9° |
| H17 | N3 | C15 | H18 | 178.0° | 120.0° |
| H17 | N3 | C15 | H19 | 59.6° | 120.0° |
| H20 | C17 | N4 | H23 | 60.0° | 180.0° |
| H20 | C17 | N4 | H21 | 180.0° | 56.0° |
