6QX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C22 | C23 | sing | 1.54Å | 1.55Å | |
| C22 | C16 | sing | 1.53Å | 1.52Å | |
| C23 | C24 | sing | 1.54Å | 1.55Å | |
| C16 | S17 | sing | 1.76Å | 1.74Å | Aromatic |
| C16 | C15 | doub | 1.33Å | 1.35Å | Aromatic |
| C24 | C15 | sing | 1.53Å | 1.53Å | |
| S17 | C18 | sing | 1.75Å | 1.75Å | Aromatic |
| C15 | C14 | sing | 1.46Å | 1.46Å | Aromatic |
| C18 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C18 | N19 | sing | 1.34Å | 1.35Å | Aromatic |
| C14 | C13 | sing | 1.42Å | 1.41Å | Aromatic |
| N19 | C20 | doub | 1.31Å | 1.32Å | Aromatic |
| C13 | N12 | sing | 1.38Å | 1.37Å | |
| C13 | N21 | doub | 1.32Å | 1.34Å | Aromatic |
| N12 | C8 | sing | 1.46Å | 1.46Å | |
| C20 | N21 | sing | 1.32Å | 1.34Å | Aromatic |
| C10 | C8 | sing | 1.53Å | 1.53Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C8 | C7 | sing | 1.53Å | 1.55Å | |
| C11 | C4 | sing | 1.53Å | 1.56Å | |
| C7 | C6 | sing | 1.53Å | 1.55Å | |
| C4 | C6 | sing | 1.53Å | 1.56Å | |
| C4 | N2 | sing | 1.47Å | 1.49Å | |
| C1 | N2 | sing | 1.47Å | 1.48Å | |
| N2 | C3 | sing | 1.47Å | 1.49Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C11 | H13 | sing | 1.09Å | 1.10Å | |
| C20 | H14 | sing | 1.08Å | 1.08Å | |
| C22 | H15 | sing | 1.09Å | 1.10Å | |
| C22 | H16 | sing | 1.09Å | 1.10Å | |
| C24 | H17 | sing | 1.09Å | 1.10Å | |
| C24 | H18 | sing | 1.09Å | 1.10Å | |
| N12 | H20 | sing | 0.97Å | 1.00Å | |
| C6 | H21 | sing | 1.09Å | 1.10Å | |
| C6 | H22 | sing | 1.09Å | 1.10Å | |
| C4 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H24 | sing | 1.09Å | 1.10Å | |
| C23 | H25 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C23 | C22 | C16 | 102.7° | 104.9° |
| C22 | C23 | C24 | 107.1° | 101.5° |
| C23 | C22 | H15 | 111.2° | 110.3° |
| C23 | C22 | H16 | 111.1° | 110.3° |
| C22 | C23 | H24 | 110.1° | 111.0° |
| C22 | C23 | H25 | 110.1° | 111.0° |
| C22 | C16 | S17 | 130.1° | 138.1° |
| C22 | C16 | C15 | 114.7° | 110.5° |
| C16 | C22 | H15 | 111.1° | 110.4° |
| C16 | C22 | H16 | 111.2° | 110.4° |
| C23 | C24 | C15 | 104.7° | 104.9° |
| C23 | C24 | H17 | 110.6° | 110.4° |
| C23 | C24 | H18 | 110.6° | 110.4° |
| C24 | C23 | H24 | 110.1° | 111.0° |
| C24 | C23 | H25 | 110.0° | 111.0° |
| S17 | C16 | C15 | 114.9° | 111.3° |
| C16 | S17 | C18 | 90.5° | 92.5° |
| C16 | C15 | C24 | 109.2° | 110.1° |
| C16 | C15 | C14 | 110.3° | 113.9° |
| C24 | C15 | C14 | 140.4° | 136.0° |
| C15 | C24 | H17 | 110.6° | 110.3° |
| C15 | C24 | H18 | 110.7° | 110.3° |
| S17 | C18 | C14 | 111.0° | 109.6° |
| S17 | C18 | N19 | 122.7° | 131.3° |
| C15 | C14 | C18 | 113.2° | 112.7° |
| C15 | C14 | C13 | 132.3° | 129.4° |
| C14 | C18 | N19 | 126.3° | 119.1° |
| C18 | C14 | C13 | 114.5° | 117.9° |
| C18 | N19 | C20 | 112.8° | 120.9° |
| C14 | C13 | N12 | 121.0° | 120.6° |
| C14 | C13 | N21 | 120.2° | 118.7° |
| N19 | C20 | N21 | 127.9° | 122.3° |
| N19 | C20 | H14 | 116.1° | 118.8° |
| N12 | C13 | N21 | 118.7° | 120.7° |
| C13 | N12 | C8 | 124.0° | 120.0° |
| C13 | N12 | H20 | 105.7° | 120.1° |
| C13 | N21 | C20 | 118.3° | 121.2° |
| N12 | C8 | C10 | 109.5° | 109.5° |
| N12 | C8 | C7 | 111.5° | 109.5° |
| N12 | C8 | H9 | 108.9° | 109.5° |
| C8 | N12 | H20 | 105.7° | 120.0° |
| N21 | C20 | H14 | 116.1° | 118.9° |
| C8 | C10 | C11 | 111.1° | 109.5° |
| C10 | C8 | C7 | 111.3° | 109.5° |
| C10 | C8 | H9 | 107.9° | 109.4° |
| C8 | C10 | H10 | 109.0° | 109.4° |
| C8 | C10 | H11 | 109.0° | 109.4° |
| C10 | C11 | C4 | 111.1° | 109.5° |
| C11 | C10 | H10 | 109.1° | 109.5° |
| C11 | C10 | H11 | 109.0° | 109.5° |
| C10 | C11 | H12 | 109.0° | 109.5° |
| C10 | C11 | H13 | 109.1° | 109.5° |
| C8 | C7 | C6 | 109.5° | 109.5° |
| C8 | C7 | H7 | 109.5° | 109.5° |
| C8 | C7 | H8 | 109.5° | 109.4° |
| C7 | C8 | H9 | 107.7° | 109.5° |
| C11 | C4 | C6 | 113.1° | 109.5° |
| C11 | C4 | N2 | 114.0° | 109.5° |
| C4 | C11 | H12 | 109.1° | 109.5° |
| C4 | C11 | H13 | 109.0° | 109.5° |
| C11 | C4 | H23 | 104.6° | 109.5° |
| C7 | C6 | C4 | 113.0° | 109.5° |
| C6 | C7 | H7 | 109.5° | 109.5° |
| C6 | C7 | H8 | 109.5° | 109.5° |
| C7 | C6 | H21 | 108.6° | 109.5° |
| C7 | C6 | H22 | 108.6° | 109.4° |
| C6 | C4 | N2 | 113.9° | 109.5° |
| C4 | C6 | H21 | 108.6° | 109.5° |
| C4 | C6 | H22 | 108.6° | 109.5° |
| C6 | C4 | H23 | 104.6° | 109.5° |
| C4 | N2 | C1 | 112.2° | 111.0° |
| C4 | N2 | C3 | 113.2° | 111.0° |
| N2 | C4 | H23 | 105.3° | 109.5° |
| C1 | N2 | C3 | 112.6° | 111.0° |
| N2 | C1 | H1 | 109.5° | 109.5° |
| N2 | C1 | H2 | 109.5° | 109.5° |
| N2 | C1 | H3 | 109.4° | 109.4° |
| N2 | C3 | H4 | 109.5° | 109.5° |
| N2 | C3 | H5 | 109.5° | 109.4° |
| N2 | C3 | H6 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H4 | C3 | H5 | 109.4° | 109.5° |
| H4 | C3 | H6 | 109.5° | 109.5° |
| H5 | C3 | H6 | 109.5° | 109.5° |
| H7 | C7 | H8 | 109.5° | 109.5° |
| H10 | C10 | H11 | 109.5° | 109.5° |
| H12 | C11 | H13 | 109.5° | 109.4° |
| H15 | C22 | H16 | 109.5° | 110.4° |
| H17 | C24 | H18 | 109.5° | 110.3° |
| H21 | C6 | H22 | 109.4° | 109.4° |
| H24 | C23 | H25 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C23 | C22 | C16 | H15 | 118.9° | 118.8° |
| C23 | C22 | C16 | H16 | 118.9° | 118.8° |
| C22 | C23 | C24 | H24 | 119.6° | 118.1° |
| C22 | C23 | C24 | H25 | 119.7° | 118.1° |
| C23 | C22 | C16 | S17 | 171.3° | 162.5° |
| C23 | C22 | C16 | C15 | 2.4° | 17.5° |
| C22 | C23 | C24 | C15 | 12.8° | 26.6° |
| C23 | C22 | H15 | H16 | 123.1° | 122.3° |
| C22 | C23 | C24 | H17 | 132.0° | 92.3° |
| C22 | C23 | C24 | H18 | 106.5° | 145.4° |
| C22 | C23 | H24 | H25 | 121.1° | 124.0° |
| C16 | C22 | C23 | C24 | 9.4° | 26.5° |
| C22 | C16 | S17 | C15 | 173.6° | 180.0° |
| C22 | C16 | C15 | C24 | 5.9° | 0.0° |
| C22 | C16 | S17 | C18 | 176.1° | 179.9° |
| C22 | C16 | C15 | C14 | 177.1° | 179.9° |
| C16 | C22 | H15 | H16 | 123.2° | 122.3° |
| C16 | C22 | C23 | H24 | 110.2° | 91.5° |
| C16 | C22 | C23 | H25 | 129.0° | 144.6° |
| C23 | C24 | C15 | C16 | 11.6° | 17.6° |
| C23 | C24 | C15 | H17 | 119.3° | 118.9° |
| C23 | C24 | C15 | H18 | 119.3° | 118.9° |
| C23 | C24 | C15 | C14 | 172.8° | 162.4° |
| C24 | C23 | C22 | H15 | 109.5° | 145.4° |
| C24 | C23 | C22 | H16 | 128.4° | 92.3° |
| C23 | C24 | H17 | H18 | 122.2° | 122.3° |
| C24 | C23 | H24 | H25 | 121.1° | 123.9° |
| S17 | C16 | C15 | C24 | 179.5° | 180.0° |
| S17 | C16 | C15 | C14 | 2.4° | 0.1° |
| C16 | S17 | C18 | C14 | 1.8° | 0.1° |
| C16 | S17 | C18 | N19 | 179.3° | 180.0° |
| S17 | C16 | C22 | H15 | 69.8° | 43.7° |
| S17 | C16 | C22 | H16 | 52.4° | 78.7° |
| C16 | C15 | C24 | C14 | 175.7° | 180.0° |
| C15 | C16 | S17 | C18 | 2.5° | 0.1° |
| C16 | C15 | C14 | C18 | 1.0° | 0.0° |
| C16 | C15 | C14 | C13 | 179.7° | 180.0° |
| C15 | C16 | C22 | H15 | 116.5° | 136.4° |
| C15 | C16 | C22 | H16 | 121.3° | 101.3° |
| C16 | C15 | C24 | H17 | 130.8° | 101.3° |
| C16 | C15 | C24 | H18 | 107.7° | 136.5° |
| C24 | C15 | C14 | C18 | 176.6° | 180.0° |
| C24 | C15 | C14 | C13 | 4.1° | 0.0° |
| C15 | C24 | H17 | H18 | 122.2° | 122.1° |
| C15 | C24 | C23 | H24 | 106.9° | 91.5° |
| C15 | C24 | C23 | H25 | 132.4° | 144.6° |
| S17 | C18 | C14 | C15 | 0.8° | 0.0° |
| S17 | C18 | C14 | N19 | 178.9° | 180.0° |
| S17 | C18 | C14 | C13 | 178.6° | 180.0° |
| S17 | C18 | N19 | C20 | 178.1° | 179.8° |
| C15 | C14 | C18 | C13 | 179.4° | 180.0° |
| C15 | C14 | C18 | N19 | 179.7° | 180.0° |
| C15 | C14 | C13 | N12 | 1.4° | 0.0° |
| C15 | C14 | C13 | N21 | 179.2° | 179.8° |
| C14 | C15 | C24 | H17 | 53.5° | 78.7° |
| C14 | C15 | C24 | H18 | 68.0° | 43.4° |
| C14 | C18 | N19 | C20 | 0.6° | 0.2° |
| C18 | C14 | C13 | N12 | 177.9° | 179.9° |
| C18 | C14 | C13 | N21 | 0.0° | 0.2° |
| N19 | C18 | C14 | C13 | 0.3° | 0.0° |
| C18 | N19 | C20 | N21 | 0.7° | 0.2° |
| C18 | N19 | C20 | H14 | 179.3° | 179.8° |
| C14 | C13 | N12 | N21 | 177.9° | 179.7° |
| C14 | C13 | N12 | C8 | 172.3° | 179.7° |
| C14 | C13 | N21 | C20 | 0.0° | 0.2° |
| C14 | C13 | N12 | H20 | 50.3° | 0.2° |
| N19 | C20 | N21 | C13 | 0.4° | 0.1° |
| N19 | C20 | N21 | H14 | 180.0° | 179.9° |
| C13 | N12 | C8 | H20 | 122.0° | 180.0° |
| N12 | C13 | N21 | C20 | 177.9° | 180.0° |
| C13 | N12 | C8 | C10 | 147.6° | 85.0° |
| C13 | N12 | C8 | C7 | 88.7° | 155.0° |
| C13 | N12 | C8 | H9 | 29.9° | 35.0° |
| N21 | C13 | N12 | C8 | 5.6° | 0.0° |
| C13 | N21 | C20 | H14 | 179.6° | 180.0° |
| N21 | C13 | N12 | H20 | 127.6° | 180.0° |
| N12 | C8 | C10 | C7 | 123.8° | 120.0° |
| N12 | C8 | C10 | H9 | 118.3° | 120.0° |
| N12 | C8 | C10 | C11 | 175.8° | 180.0° |
| N12 | C8 | C7 | H9 | 119.4° | 120.0° |
| N12 | C8 | C7 | C6 | 179.3° | 180.0° |
| N12 | C8 | C7 | H7 | 59.3° | 60.0° |
| N12 | C8 | C7 | H8 | 60.7° | 60.0° |
| N12 | C8 | C10 | H10 | 63.9° | 60.0° |
| N12 | C8 | C10 | H11 | 55.6° | 60.0° |
| C8 | C10 | C11 | H10 | 120.2° | 119.9° |
| C8 | C10 | C11 | H11 | 120.2° | 120.0° |
| C10 | C8 | C7 | H9 | 118.0° | 119.9° |
| C8 | C10 | C11 | C4 | 55.2° | 60.0° |
| C10 | C8 | C7 | C6 | 58.2° | 60.0° |
| C10 | C8 | C7 | H7 | 178.1° | 180.0° |
| C10 | C8 | C7 | H8 | 61.8° | 60.0° |
| C8 | C10 | H10 | H11 | 119.2° | 119.9° |
| C8 | C10 | C11 | H12 | 175.4° | 180.0° |
| C8 | C10 | C11 | H13 | 65.1° | 60.1° |
| C10 | C8 | N12 | H20 | 90.4° | 95.0° |
| C11 | C10 | C8 | C7 | 60.4° | 60.0° |
| C10 | C11 | C4 | H12 | 120.2° | 120.0° |
| C10 | C11 | C4 | H13 | 120.3° | 120.0° |
| C10 | C11 | C4 | C6 | 50.0° | 60.0° |
| C10 | C11 | C4 | N2 | 177.8° | 180.0° |
| C11 | C10 | C8 | H9 | 57.5° | 60.0° |
| C11 | C10 | H10 | H11 | 119.3° | 120.1° |
| C10 | C11 | H12 | H13 | 119.3° | 120.0° |
| C10 | C11 | C4 | H23 | 63.3° | 60.0° |
| C8 | C7 | C6 | H7 | 120.0° | 120.0° |
| C8 | C7 | C6 | H8 | 120.0° | 119.9° |
| C8 | C7 | C6 | C4 | 52.7° | 60.0° |
| C8 | C7 | H7 | H8 | 120.0° | 120.0° |
| C7 | C8 | C10 | H10 | 59.8° | 60.0° |
| C7 | C8 | C10 | H11 | 179.4° | 180.0° |
| C7 | C8 | N12 | H20 | 33.3° | 25.0° |
| C8 | C7 | C6 | H21 | 67.8° | 60.1° |
| C8 | C7 | C6 | H22 | 173.3° | 180.0° |
| C11 | C4 | C6 | C7 | 49.7° | 60.0° |
| C11 | C4 | C6 | N2 | 132.3° | 120.0° |
| C11 | C4 | C6 | H23 | 113.3° | 120.0° |
| C11 | C4 | N2 | H23 | 114.1° | 120.0° |
| C11 | C4 | N2 | C1 | 71.3° | 180.0° |
| C11 | C4 | N2 | C3 | 57.4° | 56.1° |
| C4 | C11 | C10 | H10 | 65.0° | 60.0° |
| C4 | C11 | C10 | H11 | 175.4° | 180.0° |
| C4 | C11 | H12 | H13 | 119.2° | 120.0° |
| C11 | C4 | C6 | H21 | 70.8° | 60.0° |
| C11 | C4 | C6 | H22 | 170.3° | 180.0° |
| C7 | C6 | C4 | H21 | 120.5° | 120.1° |
| C7 | C6 | C4 | H22 | 120.6° | 120.0° |
| C7 | C6 | C4 | N2 | 178.0° | 180.0° |
| C6 | C7 | H7 | H8 | 120.0° | 120.1° |
| C6 | C7 | C8 | H9 | 59.9° | 60.0° |
| C7 | C6 | H21 | H22 | 118.4° | 119.9° |
| C7 | C6 | C4 | H23 | 63.6° | 60.0° |
| C6 | C4 | N2 | H23 | 114.1° | 120.0° |
| C6 | C4 | N2 | C1 | 156.9° | 60.0° |
| C6 | C4 | N2 | C3 | 74.4° | 176.0° |
| C4 | C6 | C7 | H7 | 172.7° | 180.0° |
| C4 | C6 | C7 | H8 | 67.2° | 59.9° |
| C6 | C4 | C11 | H12 | 170.2° | 180.0° |
| C6 | C4 | C11 | H13 | 70.3° | 60.0° |
| C4 | C6 | H21 | H22 | 118.4° | 120.0° |
| C4 | N2 | C1 | C3 | 129.1° | 124.0° |
| C4 | N2 | C1 | H1 | 180.0° | 176.0° |
| C4 | N2 | C1 | H2 | 60.0° | 56.0° |
| C4 | N2 | C1 | H3 | 60.0° | 64.0° |
| C4 | N2 | C3 | H4 | 180.0° | 60.0° |
| C4 | N2 | C3 | H5 | 60.0° | 60.0° |
| C4 | N2 | C3 | H6 | 60.0° | 180.0° |
| N2 | C4 | C11 | H12 | 57.6° | 60.0° |
| N2 | C4 | C11 | H13 | 61.9° | 60.0° |
| N2 | C4 | C6 | H21 | 61.5° | 60.0° |
| N2 | C4 | C6 | H22 | 57.5° | 60.0° |
| N2 | C1 | H1 | H2 | 120.0° | 120.0° |
| N2 | C1 | H1 | H3 | 120.0° | 120.0° |
| N2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | N2 | C3 | H4 | 51.5° | 64.0° |
| C1 | N2 | C3 | H5 | 68.5° | 176.0° |
| C1 | N2 | C3 | H6 | 171.5° | 56.1° |
| C1 | N2 | C4 | H23 | 42.8° | 60.0° |
| C3 | N2 | C1 | H1 | 50.9° | 60.0° |
| C3 | N2 | C1 | H2 | 170.9° | 180.0° |
| C3 | N2 | C1 | H3 | 69.1° | 60.0° |
| N2 | C3 | H4 | H5 | 120.0° | 120.0° |
| N2 | C3 | H4 | H6 | 120.0° | 120.0° |
| N2 | C3 | H5 | H6 | 120.0° | 120.0° |
| C3 | N2 | C4 | H23 | 171.5° | 63.9° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H4 | C3 | H5 | H6 | 120.0° | 120.0° |
| H7 | C7 | C8 | H9 | 60.1° | 60.0° |
| H7 | C7 | C6 | H21 | 52.2° | 59.9° |
| H7 | C7 | C6 | H22 | 66.7° | 60.0° |
| H8 | C7 | C8 | H9 | 179.9° | 180.0° |
| H8 | C7 | C6 | H21 | 172.2° | 180.0° |
| H8 | C7 | C6 | H22 | 53.3° | 60.1° |
| H9 | C8 | C10 | H10 | 177.8° | 180.0° |
| H9 | C8 | C10 | H11 | 62.7° | 60.1° |
| H9 | C8 | N12 | H20 | 151.9° | 145.1° |
| H10 | C10 | C11 | H12 | 55.2° | 60.1° |
| H10 | C10 | C11 | H13 | 174.7° | 180.0° |
| H11 | C10 | C11 | H12 | 64.3° | 60.0° |
| H11 | C10 | C11 | H13 | 55.2° | 59.9° |
| H12 | C11 | C4 | H23 | 56.9° | 60.0° |
| H13 | C11 | C4 | H23 | 176.4° | 180.0° |
| H15 | C22 | C23 | H24 | 130.9° | 27.3° |
| H15 | C22 | C23 | H25 | 10.2° | 96.6° |
| H16 | C22 | C23 | H24 | 8.7° | 149.7° |
| H16 | C22 | C23 | H25 | 112.0° | 25.8° |
| H17 | C24 | C23 | H24 | 12.4° | 149.6° |
| H17 | C24 | C23 | H25 | 108.3° | 25.8° |
| H18 | C24 | C23 | H24 | 133.9° | 27.4° |
| H18 | C24 | C23 | H25 | 13.1° | 96.5° |
| H21 | C6 | C4 | H23 | 175.9° | 180.0° |
| H22 | C6 | C4 | H23 | 57.0° | 60.0° |
