S6Q
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C25 | C26 | doub | 1.39Å | 1.39Å | Aromatic |
| C25 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| O14 | C13 | sing | 1.36Å | 1.39Å | |
| O14 | C15 | sing | 1.43Å | 1.42Å | |
| C26 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.53Å | 1.56Å | |
| C16 | N17 | sing | 1.47Å | 1.47Å | |
| C13 | C12 | doub | 1.40Å | 1.44Å | Aromatic |
| N17 | C18 | sing | 1.47Å | 1.47Å | |
| C27 | C28 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | C28 | sing | 1.41Å | 1.42Å | Aromatic |
| C12 | C11 | sing | 1.47Å | 1.44Å | Aromatic |
| C18 | C19 | sing | 1.51Å | 1.51Å | |
| C28 | N09 | sing | 1.38Å | 1.43Å | Aromatic |
| C11 | C10 | doub | 1.34Å | 1.37Å | Aromatic |
| N09 | C10 | sing | 1.37Å | 1.43Å | Aromatic |
| N09 | S02 | sing | 1.66Å | 1.74Å | |
| C19 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
| C19 | C24 | sing | 1.38Å | 1.40Å | Aromatic |
| O29 | S02 | doub | 1.42Å | 1.41Å | |
| C20 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | C23 | doub | 1.38Å | 1.40Å | Aromatic |
| S02 | O01 | doub | 1.42Å | 1.42Å | |
| S02 | C03 | sing | 1.76Å | 1.73Å | |
| C21 | C22 | doub | 1.38Å | 1.38Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.40Å | Aromatic |
| C04 | C03 | doub | 1.38Å | 1.42Å | Aromatic |
| C04 | C05 | sing | 1.38Å | 1.40Å | Aromatic |
| C03 | C08 | sing | 1.38Å | 1.42Å | Aromatic |
| C05 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| C08 | C07 | doub | 1.38Å | 1.41Å | Aromatic |
| C06 | C07 | sing | 1.38Å | 1.40Å | Aromatic |
| C04 | H1 | sing | 1.08Å | 1.08Å | |
| C05 | H2 | sing | 1.08Å | 1.08Å | |
| C06 | H3 | sing | 1.08Å | 1.08Å | |
| C07 | H4 | sing | 1.08Å | 1.08Å | |
| C08 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C20 | H14 | sing | 1.08Å | 1.08Å | |
| C21 | H15 | sing | 1.08Å | 1.08Å | |
| C22 | H16 | sing | 1.08Å | 1.08Å | |
| C23 | H17 | sing | 1.08Å | 1.08Å | |
| C24 | H18 | sing | 1.08Å | 1.08Å | |
| C25 | H19 | sing | 1.08Å | 1.08Å | |
| C26 | H20 | sing | 1.08Å | 1.08Å | |
| C27 | H21 | sing | 1.08Å | 1.08Å | |
| N17 | H22 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C26 | C25 | C13 | 122.0° | 120.3° |
| C25 | C26 | C27 | 123.6° | 120.7° |
| C26 | C25 | H19 | 119.0° | 119.9° |
| C25 | C26 | H20 | 118.2° | 119.6° |
| C25 | C13 | O14 | 119.6° | 120.2° |
| C25 | C13 | C12 | 115.7° | 119.5° |
| C13 | C25 | H19 | 119.0° | 119.8° |
| C13 | O14 | C15 | 120.7° | 117.0° |
| O14 | C13 | C12 | 124.6° | 120.3° |
| O14 | C15 | C16 | 110.9° | 109.5° |
| O14 | C15 | H8 | 109.1° | 109.5° |
| O14 | C15 | H9 | 109.1° | 109.4° |
| C26 | C27 | C28 | 116.2° | 120.0° |
| C27 | C26 | H20 | 118.2° | 119.7° |
| C26 | C27 | H21 | 121.9° | 120.1° |
| C15 | C16 | N17 | 111.3° | 109.5° |
| C16 | C15 | H8 | 109.1° | 109.5° |
| C16 | C15 | H9 | 109.1° | 109.5° |
| C15 | C16 | H10 | 109.0° | 109.5° |
| C15 | C16 | H11 | 109.0° | 109.5° |
| C16 | N17 | C18 | 117.0° | 111.0° |
| N17 | C16 | H10 | 109.0° | 109.5° |
| N17 | C16 | H11 | 109.0° | 109.5° |
| C16 | N17 | H22 | 107.6° | 111.0° |
| C13 | C12 | C28 | 121.4° | 119.9° |
| C13 | C12 | C11 | 134.5° | 134.0° |
| N17 | C18 | C19 | 117.2° | 109.5° |
| N17 | C18 | H12 | 107.5° | 109.5° |
| N17 | C18 | H13 | 107.5° | 109.5° |
| C18 | N17 | H22 | 107.5° | 111.0° |
| C27 | C28 | C12 | 121.1° | 119.5° |
| C27 | C28 | N09 | 126.5° | 133.4° |
| C28 | C27 | H21 | 121.9° | 119.9° |
| C28 | C12 | C11 | 104.1° | 106.1° |
| C12 | C28 | N09 | 112.4° | 107.1° |
| C12 | C11 | C10 | 109.1° | 107.0° |
| C12 | C11 | H7 | 125.5° | 126.5° |
| C18 | C19 | C20 | 118.8° | 120.0° |
| C18 | C19 | C24 | 122.5° | 120.0° |
| C19 | C18 | H12 | 107.5° | 109.5° |
| C19 | C18 | H13 | 107.5° | 109.5° |
| C28 | N09 | C10 | 102.6° | 109.9° |
| C28 | N09 | S02 | 134.4° | 125.0° |
| C11 | C10 | N09 | 111.8° | 109.9° |
| C11 | C10 | H6 | 124.1° | 125.1° |
| C10 | C11 | H7 | 125.4° | 126.5° |
| C10 | N09 | S02 | 122.9° | 125.1° |
| N09 | C10 | H6 | 124.1° | 125.1° |
| N09 | S02 | O29 | 105.9° | 106.4° |
| N09 | S02 | O01 | 104.1° | 106.4° |
| N09 | S02 | C03 | 110.9° | 107.2° |
| C20 | C19 | C24 | 118.7° | 120.0° |
| C19 | C20 | C21 | 120.5° | 120.0° |
| C19 | C20 | H14 | 119.8° | 120.0° |
| C19 | C24 | C23 | 120.8° | 120.0° |
| C19 | C24 | H18 | 119.6° | 120.0° |
| O29 | S02 | O01 | 117.1° | 123.1° |
| O29 | S02 | C03 | 106.3° | 106.4° |
| C20 | C21 | C22 | 120.6° | 120.0° |
| C21 | C20 | H14 | 119.7° | 120.1° |
| C20 | C21 | H15 | 119.7° | 120.0° |
| C24 | C23 | C22 | 119.3° | 120.0° |
| C24 | C23 | H17 | 120.4° | 120.0° |
| C23 | C24 | H18 | 119.6° | 120.0° |
| O01 | S02 | C03 | 112.4° | 106.4° |
| S02 | C03 | C04 | 121.7° | 120.0° |
| S02 | C03 | C08 | 124.6° | 120.0° |
| C21 | C22 | C23 | 120.1° | 120.0° |
| C22 | C21 | H15 | 119.7° | 120.0° |
| C21 | C22 | H16 | 120.0° | 120.0° |
| C23 | C22 | H16 | 119.9° | 120.0° |
| C22 | C23 | H17 | 120.4° | 120.0° |
| C03 | C04 | C05 | 123.7° | 120.0° |
| C04 | C03 | C08 | 113.7° | 120.0° |
| C03 | C04 | H1 | 118.1° | 120.0° |
| C04 | C05 | C06 | 120.8° | 120.0° |
| C05 | C04 | H1 | 118.2° | 120.0° |
| C04 | C05 | H2 | 119.6° | 120.0° |
| C03 | C08 | C07 | 123.3° | 120.0° |
| C03 | C08 | H5 | 118.4° | 120.0° |
| C05 | C06 | C07 | 117.7° | 120.0° |
| C06 | C05 | H2 | 119.6° | 120.0° |
| C05 | C06 | H3 | 121.1° | 120.0° |
| C08 | C07 | C06 | 120.8° | 120.0° |
| C08 | C07 | H4 | 119.6° | 120.0° |
| C07 | C08 | H5 | 118.4° | 120.0° |
| C07 | C06 | H3 | 121.1° | 120.0° |
| C06 | C07 | H4 | 119.6° | 120.0° |
| H8 | C15 | H9 | 109.5° | 109.5° |
| H10 | C16 | H11 | 109.5° | 109.4° |
| H12 | C18 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C26 | C25 | C13 | H19 | 180.0° | 180.0° |
| C26 | C25 | C13 | O14 | 179.3° | 180.0° |
| C25 | C26 | C27 | H20 | 180.0° | 180.0° |
| C26 | C25 | C13 | C12 | 0.1° | 0.0° |
| C25 | C26 | C27 | C28 | 0.3° | 0.0° |
| C25 | C26 | C27 | H21 | 179.6° | 180.0° |
| C25 | C13 | O14 | C12 | 179.4° | 180.0° |
| C25 | C13 | O14 | C15 | 152.9° | 0.0° |
| C13 | C25 | C26 | C27 | 0.3° | 0.0° |
| C25 | C13 | C12 | C28 | 0.0° | 0.0° |
| C25 | C13 | C12 | C11 | 179.4° | 179.6° |
| C13 | C25 | C26 | H20 | 179.7° | 180.0° |
| C13 | O14 | C15 | C16 | 144.6° | 180.0° |
| O14 | C13 | C12 | C28 | 179.5° | 180.0° |
| O14 | C13 | C12 | C11 | 1.1° | 0.4° |
| C13 | O14 | C15 | H8 | 24.4° | 60.0° |
| C13 | O14 | C15 | H9 | 95.2° | 60.0° |
| O14 | C13 | C25 | H19 | 0.7° | 0.0° |
| O14 | C15 | C16 | H8 | 120.2° | 120.0° |
| O14 | C15 | C16 | H9 | 120.2° | 120.0° |
| O14 | C15 | C16 | N17 | 175.5° | 65.0° |
| C15 | O14 | C13 | C12 | 27.7° | 180.0° |
| O14 | C15 | H8 | H9 | 119.3° | 120.0° |
| O14 | C15 | C16 | H10 | 64.2° | 175.0° |
| O14 | C15 | C16 | H11 | 55.3° | 55.1° |
| C26 | C27 | C28 | H21 | 180.0° | 180.0° |
| C26 | C27 | C28 | C12 | 0.2° | 0.0° |
| C26 | C27 | C28 | N09 | 179.9° | 180.0° |
| C27 | C26 | C25 | H19 | 179.6° | 179.9° |
| C15 | C16 | N17 | H10 | 120.3° | 120.0° |
| C15 | C16 | N17 | H11 | 120.3° | 120.0° |
| C15 | C16 | N17 | C18 | 34.1° | 180.0° |
| C16 | C15 | H8 | H9 | 119.3° | 120.0° |
| C15 | C16 | H10 | H11 | 119.2° | 120.0° |
| C15 | C16 | N17 | H22 | 155.2° | 56.1° |
| C16 | N17 | C18 | H22 | 121.1° | 123.9° |
| C16 | N17 | C18 | C19 | 153.0° | 180.0° |
| N17 | C16 | C15 | H8 | 55.3° | 175.0° |
| N17 | C16 | C15 | H9 | 64.3° | 55.0° |
| N17 | C16 | H10 | H11 | 119.2° | 120.0° |
| C16 | N17 | C18 | H12 | 31.9° | 60.0° |
| C16 | N17 | C18 | H13 | 85.9° | 60.0° |
| C13 | C12 | C28 | C27 | 0.0° | 0.0° |
| C13 | C12 | C28 | C11 | 179.6° | 179.7° |
| C13 | C12 | C28 | N09 | 179.7° | 180.0° |
| C13 | C12 | C11 | C10 | 179.7° | 179.7° |
| C13 | C12 | C11 | H7 | 0.3° | 0.3° |
| C12 | C13 | C25 | H19 | 179.8° | 180.0° |
| N17 | C18 | C19 | H12 | 121.1° | 120.0° |
| N17 | C18 | C19 | H13 | 121.1° | 120.0° |
| N17 | C18 | C19 | C20 | 19.6° | 89.9° |
| N17 | C18 | C19 | C24 | 159.8° | 90.3° |
| C18 | N17 | C16 | H10 | 86.1° | 60.0° |
| C18 | N17 | C16 | H11 | 154.4° | 60.0° |
| N17 | C18 | H12 | H13 | 116.5° | 120.0° |
| C27 | C28 | C12 | N09 | 179.8° | 180.0° |
| C27 | C28 | C12 | C11 | 179.6° | 179.7° |
| C27 | C28 | N09 | C10 | 179.8° | 179.5° |
| C27 | C28 | N09 | S02 | 1.0° | 0.0° |
| C28 | C27 | C26 | H20 | 179.7° | 180.0° |
| C28 | C12 | C11 | C10 | 0.8° | 0.0° |
| C12 | C28 | N09 | C10 | 0.5° | 0.5° |
| C12 | C28 | N09 | S02 | 179.2° | 180.0° |
| C28 | C12 | C11 | H7 | 179.2° | 180.0° |
| C12 | C28 | C27 | H21 | 179.8° | 180.0° |
| C11 | C12 | C28 | N09 | 0.2° | 0.3° |
| C12 | C11 | C10 | H7 | 180.0° | 180.0° |
| C12 | C11 | C10 | N09 | 1.2° | 0.2° |
| C12 | C11 | C10 | H6 | 178.8° | 180.0° |
| C18 | C19 | C20 | C24 | 179.4° | 179.8° |
| C18 | C19 | C20 | C21 | 179.9° | 180.0° |
| C18 | C19 | C24 | C23 | 179.9° | 179.8° |
| C19 | C18 | H12 | H13 | 116.5° | 120.0° |
| C18 | C19 | C20 | H14 | 0.1° | 0.0° |
| C18 | C19 | C24 | H18 | 0.1° | 0.0° |
| C19 | C18 | N17 | H22 | 85.9° | 56.1° |
| C28 | N09 | C10 | C11 | 1.0° | 0.4° |
| C28 | N09 | C10 | S02 | 178.9° | 179.5° |
| C28 | N09 | S02 | O29 | 28.6° | 48.6° |
| C28 | N09 | S02 | O01 | 152.6° | 178.5° |
| C28 | N09 | S02 | C03 | 86.3° | 65.0° |
| C28 | N09 | C10 | H6 | 179.0° | 179.8° |
| N09 | C28 | C27 | H21 | 0.1° | 0.0° |
| C11 | C10 | N09 | H6 | 180.0° | 179.8° |
| C11 | C10 | N09 | S02 | 179.9° | 180.0° |
| C10 | N09 | S02 | O29 | 150.0° | 131.9° |
| C10 | N09 | S02 | O01 | 26.0° | 0.9° |
| C10 | N09 | S02 | C03 | 95.2° | 114.5° |
| N09 | C10 | C11 | H7 | 178.8° | 179.7° |
| N09 | S02 | O29 | O01 | 115.5° | 122.9° |
| N09 | S02 | O29 | C03 | 118.0° | 114.1° |
| N09 | S02 | O01 | C03 | 120.1° | 114.1° |
| N09 | S02 | C03 | C04 | 71.1° | 89.7° |
| N09 | S02 | C03 | C08 | 109.8° | 90.1° |
| S02 | N09 | C10 | H6 | 0.1° | 0.3° |
| C19 | C20 | C21 | H14 | 180.0° | 179.9° |
| C20 | C19 | C24 | C23 | 0.5° | 0.4° |
| C19 | C20 | C21 | C22 | 0.3° | 0.1° |
| C20 | C19 | C18 | H12 | 140.7° | 150.0° |
| C20 | C19 | C18 | H13 | 101.5° | 30.0° |
| C19 | C20 | C21 | H15 | 179.7° | 180.0° |
| C20 | C19 | C24 | H18 | 179.5° | 179.8° |
| C24 | C19 | C20 | C21 | 0.4° | 0.2° |
| C19 | C24 | C23 | H18 | 180.0° | 179.8° |
| C19 | C24 | C23 | C22 | 0.2° | 0.4° |
| C24 | C19 | C18 | H12 | 38.7° | 29.7° |
| C24 | C19 | C18 | H13 | 79.1° | 149.8° |
| C24 | C19 | C20 | H14 | 179.6° | 179.7° |
| C19 | C24 | C23 | H17 | 179.8° | 179.8° |
| O29 | S02 | O01 | C03 | 123.4° | 122.9° |
| O29 | S02 | C03 | C04 | 43.5° | 156.7° |
| O29 | S02 | C03 | C08 | 135.6° | 23.5° |
| C20 | C21 | C22 | H15 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 1.0° | 0.1° |
| C20 | C21 | C22 | H16 | 179.0° | 180.0° |
| C24 | C23 | C22 | C21 | 0.9° | 0.2° |
| C24 | C23 | C22 | H17 | 180.0° | 179.8° |
| C24 | C23 | C22 | H16 | 179.1° | 179.7° |
| O01 | S02 | C03 | C04 | 172.8° | 23.8° |
| O01 | S02 | C03 | C08 | 6.3° | 156.4° |
| S02 | C03 | C04 | C08 | 179.2° | 179.8° |
| S02 | C03 | C04 | C05 | 179.8° | 179.8° |
| S02 | C03 | C08 | C07 | 180.0° | 179.7° |
| S02 | C03 | C04 | H1 | 0.2° | 0.3° |
| S02 | C03 | C08 | H5 | 0.0° | 0.2° |
| C21 | C22 | C23 | H16 | 180.0° | 179.9° |
| C22 | C21 | C20 | H14 | 179.7° | 180.0° |
| C21 | C22 | C23 | H17 | 179.1° | 180.0° |
| C23 | C22 | C21 | H15 | 179.0° | 180.0° |
| C22 | C23 | C24 | H18 | 179.8° | 179.8° |
| C03 | C04 | C05 | H1 | 180.0° | 180.0° |
| C03 | C04 | C05 | C06 | 0.3° | 0.0° |
| C04 | C03 | C08 | C07 | 0.9° | 0.1° |
| C03 | C04 | C05 | H2 | 179.7° | 180.0° |
| C04 | C03 | C08 | H5 | 179.1° | 180.0° |
| C05 | C04 | C03 | C08 | 0.6° | 0.0° |
| C04 | C05 | C06 | H2 | 180.0° | 180.0° |
| C04 | C05 | C06 | C07 | 0.8° | 0.0° |
| C04 | C05 | C06 | H3 | 179.2° | 180.0° |
| C03 | C08 | C07 | H5 | 180.0° | 179.9° |
| C03 | C08 | C07 | C06 | 0.3° | 0.2° |
| C08 | C03 | C04 | H1 | 179.4° | 179.9° |
| C03 | C08 | C07 | H4 | 179.7° | 179.9° |
| C05 | C06 | C07 | C08 | 0.6° | 0.1° |
| C05 | C06 | C07 | H3 | 180.0° | 179.9° |
| C06 | C05 | C04 | H1 | 179.7° | 180.0° |
| C05 | C06 | C07 | H4 | 179.4° | 180.0° |
| C08 | C07 | C06 | H4 | 180.0° | 179.9° |
| C08 | C07 | C06 | H3 | 179.5° | 179.9° |
| C07 | C06 | C05 | H2 | 179.1° | 180.0° |
| C06 | C07 | C08 | H5 | 179.7° | 180.0° |
| H1 | C04 | C05 | H2 | 0.3° | 0.0° |
| H2 | C05 | C06 | H3 | 0.8° | 0.1° |
| H3 | C06 | C07 | H4 | 0.5° | 0.1° |
| H4 | C07 | C08 | H5 | 0.3° | 0.0° |
| H6 | C10 | C11 | H7 | 1.2° | 0.0° |
| H8 | C15 | C16 | H10 | 175.6° | 55.0° |
| H8 | C15 | C16 | H11 | 64.9° | 65.0° |
| H9 | C15 | C16 | H10 | 56.0° | 65.0° |
| H9 | C15 | C16 | H11 | 175.5° | 175.0° |
| H10 | C16 | N17 | H22 | 35.0° | 176.1° |
| H11 | C16 | N17 | H22 | 84.5° | 63.9° |
| H12 | C18 | N17 | H22 | 153.0° | 63.9° |
| H13 | C18 | N17 | H22 | 35.2° | 176.1° |
| H14 | C20 | C21 | H15 | 0.3° | 0.1° |
| H15 | C21 | C22 | H16 | 1.0° | 0.1° |
| H16 | C22 | C23 | H17 | 0.9° | 0.1° |
| H17 | C23 | C24 | H18 | 0.2° | 0.0° |
| H19 | C25 | C26 | H20 | 0.4° | 0.1° |
| H20 | C26 | C27 | H21 | 0.4° | 0.0° |
