Q6A
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O12 | C10 | doub | 1.21Å | 1.22Å | |
| C11 | C10 | sing | 1.51Å | 1.49Å | |
| C10 | C9 | sing | 1.46Å | 1.46Å | |
| C9 | C13 | doub | 1.38Å | 1.34Å | |
| C9 | C8 | sing | 1.47Å | 1.45Å | |
| C13 | C14 | sing | 1.46Å | 1.46Å | |
| C21 | C14 | doub | 1.40Å | 1.37Å | Aromatic |
| C21 | C20 | sing | 1.37Å | 1.38Å | Aromatic |
| C8 | O22 | doub | 1.22Å | 1.21Å | |
| C8 | N7 | sing | 1.35Å | 1.36Å | |
| C14 | C15 | sing | 1.40Å | 1.37Å | Aromatic |
| N7 | C6 | sing | 1.40Å | 1.41Å | |
| C20 | C17 | doub | 1.39Å | 1.37Å | Aromatic |
| C15 | C16 | doub | 1.37Å | 1.38Å | Aromatic |
| C6 | C5 | doub | 1.39Å | 1.38Å | Aromatic |
| C6 | C23 | sing | 1.39Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.37Å | Aromatic |
| C17 | C16 | sing | 1.39Å | 1.37Å | Aromatic |
| C17 | O18 | sing | 1.36Å | 1.39Å | |
| C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | O18 | sing | 1.43Å | 1.42Å | |
| C24 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | S2 | sing | 1.76Å | 1.77Å | |
| N25 | S2 | sing | 1.66Å | 1.63Å | |
| O26 | S2 | doub | 1.42Å | 1.43Å | |
| S2 | O1 | doub | 1.42Å | 1.44Å | |
| C15 | H1 | sing | 1.08Å | 1.08Å | |
| C21 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C23 | H4 | sing | 1.08Å | 1.08Å | |
| C16 | H5 | sing | 1.08Å | 1.08Å | |
| C20 | H6 | sing | 1.08Å | 1.08Å | |
| C4 | H7 | sing | 1.08Å | 1.08Å | |
| C24 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| C19 | H15 | sing | 1.09Å | 1.10Å | |
| N25 | H16 | sing | 0.97Å | 1.00Å | |
| N25 | H17 | sing | 0.97Å | 1.00Å | |
| N7 | H18 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O12 | C10 | C11 | 124.8° | 120.0° |
| O12 | C10 | C9 | 121.4° | 120.0° |
| C11 | C10 | C9 | 113.8° | 120.0° |
| C10 | C11 | H10 | 109.5° | 109.5° |
| C10 | C11 | H11 | 109.5° | 109.4° |
| C10 | C11 | H12 | 109.5° | 109.5° |
| C10 | C9 | C13 | 118.1° | 120.0° |
| C10 | C9 | C8 | 113.3° | 120.0° |
| C13 | C9 | C8 | 128.6° | 120.0° |
| C9 | C13 | C14 | 132.3° | 120.0° |
| C9 | C13 | H9 | 113.8° | 120.0° |
| C9 | C8 | O22 | 118.1° | 120.0° |
| C9 | C8 | N7 | 113.1° | 120.0° |
| C13 | C14 | C21 | 115.8° | 120.1° |
| C13 | C14 | C15 | 127.2° | 120.2° |
| C14 | C13 | H9 | 113.9° | 120.0° |
| C14 | C21 | C20 | 122.4° | 119.9° |
| C21 | C14 | C15 | 117.0° | 119.7° |
| C14 | C21 | H2 | 118.8° | 120.1° |
| C21 | C20 | C17 | 119.8° | 120.1° |
| C20 | C21 | H2 | 118.8° | 120.0° |
| C21 | C20 | H6 | 120.1° | 119.9° |
| O22 | C8 | N7 | 128.4° | 119.9° |
| C8 | N7 | C6 | 124.2° | 120.1° |
| C8 | N7 | H18 | 117.9° | 120.0° |
| C14 | C15 | C16 | 121.3° | 119.9° |
| C14 | C15 | H1 | 119.3° | 120.1° |
| N7 | C6 | C5 | 116.6° | 120.1° |
| N7 | C6 | C23 | 124.6° | 120.1° |
| C6 | N7 | H18 | 117.9° | 120.0° |
| C20 | C17 | C16 | 118.6° | 120.3° |
| C20 | C17 | O18 | 125.4° | 119.8° |
| C17 | C20 | H6 | 120.1° | 120.0° |
| C15 | C16 | C17 | 120.9° | 120.1° |
| C16 | C15 | H1 | 119.4° | 120.1° |
| C15 | C16 | H5 | 119.6° | 119.9° |
| C5 | C6 | C23 | 118.8° | 119.9° |
| C6 | C5 | C4 | 120.4° | 119.9° |
| C6 | C5 | H3 | 119.8° | 120.0° |
| C6 | C23 | C24 | 121.4° | 119.9° |
| C6 | C23 | H4 | 119.3° | 120.0° |
| C5 | C4 | C3 | 120.6° | 120.1° |
| C4 | C5 | H3 | 119.8° | 120.0° |
| C5 | C4 | H7 | 119.7° | 120.0° |
| C23 | C24 | C3 | 120.2° | 120.1° |
| C24 | C23 | H4 | 119.3° | 120.0° |
| C23 | C24 | H8 | 119.9° | 120.0° |
| C16 | C17 | O18 | 116.0° | 119.8° |
| C17 | C16 | H5 | 119.5° | 119.9° |
| C17 | O18 | C19 | 114.5° | 117.0° |
| C4 | C3 | C24 | 118.5° | 120.2° |
| C4 | C3 | S2 | 121.3° | 119.9° |
| C3 | C4 | H7 | 119.7° | 120.0° |
| O18 | C19 | H13 | 109.5° | 109.4° |
| O18 | C19 | H14 | 109.5° | 109.5° |
| O18 | C19 | H15 | 109.5° | 109.5° |
| C24 | C3 | S2 | 120.2° | 119.9° |
| C3 | C24 | H8 | 119.9° | 120.0° |
| C3 | S2 | N25 | 106.0° | 107.2° |
| C3 | S2 | O26 | 104.1° | 106.4° |
| C3 | S2 | O1 | 105.3° | 106.4° |
| N25 | S2 | O26 | 109.6° | 106.4° |
| N25 | S2 | O1 | 110.8° | 106.4° |
| S2 | N25 | H16 | 109.5° | 120.0° |
| S2 | N25 | H17 | 109.5° | 120.1° |
| O26 | S2 | O1 | 119.8° | 123.2° |
| H10 | C11 | H11 | 109.5° | 109.4° |
| H10 | C11 | H12 | 109.5° | 109.5° |
| H11 | C11 | H12 | 109.5° | 109.5° |
| H13 | C19 | H14 | 109.4° | 109.4° |
| H13 | C19 | H15 | 109.5° | 109.5° |
| H14 | C19 | H15 | 109.5° | 109.5° |
| H16 | N25 | H17 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O12 | C10 | C11 | C9 | 177.1° | 180.0° |
| O12 | C10 | C9 | C13 | 92.6° | 5.1° |
| O12 | C10 | C9 | C8 | 85.8° | 174.9° |
| O12 | C10 | C11 | H10 | 0.0° | 115.1° |
| O12 | C10 | C11 | H11 | 120.0° | 4.9° |
| O12 | C10 | C11 | H12 | 120.0° | 124.9° |
| C11 | C10 | C9 | C13 | 90.2° | 174.9° |
| C11 | C10 | C9 | C8 | 91.3° | 5.1° |
| C10 | C11 | H10 | H11 | 120.0° | 120.0° |
| C10 | C11 | H10 | H12 | 120.0° | 120.0° |
| C10 | C11 | H11 | H12 | 120.0° | 120.0° |
| C10 | C9 | C13 | C8 | 178.2° | 180.0° |
| C10 | C9 | C13 | C14 | 175.5° | 173.5° |
| C10 | C9 | C8 | O22 | 67.1° | 70.8° |
| C10 | C9 | C8 | N7 | 106.1° | 109.2° |
| C10 | C9 | C13 | H9 | 4.5° | 6.4° |
| C9 | C10 | C11 | H10 | 177.1° | 64.9° |
| C9 | C10 | C11 | H11 | 62.9° | 175.2° |
| C9 | C10 | C11 | H12 | 57.1° | 55.1° |
| C9 | C13 | C14 | H9 | 180.0° | 179.9° |
| C9 | C13 | C14 | C21 | 173.5° | 32.6° |
| C13 | C9 | C8 | O22 | 111.2° | 109.2° |
| C13 | C9 | C8 | N7 | 75.7° | 70.8° |
| C9 | C13 | C14 | C15 | 9.5° | 147.3° |
| C8 | C9 | C13 | C14 | 6.3° | 6.5° |
| C9 | C8 | O22 | N7 | 171.9° | 180.0° |
| C9 | C8 | N7 | C6 | 164.2° | 172.8° |
| C8 | C9 | C13 | H9 | 173.7° | 173.6° |
| C9 | C8 | N7 | H18 | 15.8° | 7.2° |
| C13 | C14 | C21 | C15 | 177.3° | 179.9° |
| C13 | C14 | C21 | C20 | 177.9° | 179.4° |
| C13 | C14 | C15 | C16 | 178.2° | 180.0° |
| C13 | C14 | C15 | H1 | 1.8° | 0.3° |
| C13 | C14 | C21 | H2 | 2.1° | 0.0° |
| C14 | C21 | C20 | H2 | 180.0° | 179.4° |
| C14 | C21 | C20 | C17 | 0.0° | 0.8° |
| C21 | C14 | C15 | C16 | 1.2° | 0.1° |
| C21 | C14 | C15 | H1 | 178.8° | 179.7° |
| C14 | C21 | C20 | H6 | 180.0° | 180.0° |
| C21 | C14 | C13 | H9 | 6.5° | 147.3° |
| C20 | C21 | C14 | C15 | 0.6° | 0.5° |
| C21 | C20 | C17 | H6 | 180.0° | 179.2° |
| C21 | C20 | C17 | C16 | 0.2° | 0.5° |
| C21 | C20 | C17 | O18 | 179.8° | 180.0° |
| O22 | C8 | N7 | C6 | 8.1° | 7.2° |
| O22 | C8 | N7 | H18 | 171.9° | 172.8° |
| C8 | N7 | C6 | H18 | 180.0° | 180.0° |
| C8 | N7 | C6 | C5 | 167.1° | 145.7° |
| C8 | N7 | C6 | C23 | 13.7° | 34.2° |
| C14 | C15 | C16 | H1 | 180.0° | 179.6° |
| C14 | C15 | C16 | C17 | 1.4° | 0.3° |
| C15 | C14 | C21 | H2 | 179.4° | 179.9° |
| C14 | C15 | C16 | H5 | 178.6° | 179.8° |
| C15 | C14 | C13 | H9 | 170.5° | 32.7° |
| N7 | C6 | C5 | C23 | 179.2° | 179.9° |
| N7 | C6 | C5 | C4 | 179.5° | 180.0° |
| N7 | C6 | C23 | C24 | 179.8° | 179.5° |
| N7 | C6 | C5 | H3 | 0.5° | 0.2° |
| N7 | C6 | C23 | H4 | 0.2° | 0.4° |
| C20 | C17 | C16 | C15 | 0.8° | 0.1° |
| C20 | C17 | C16 | O18 | 179.7° | 179.4° |
| C20 | C17 | O18 | C19 | 2.9° | 180.0° |
| C17 | C20 | C21 | H2 | 179.9° | 179.8° |
| C20 | C17 | C16 | H5 | 179.2° | 180.0° |
| C15 | C16 | C17 | H5 | 180.0° | 179.9° |
| C15 | C16 | C17 | O18 | 179.5° | 179.4° |
| C6 | C5 | C4 | H3 | 180.0° | 179.8° |
| C5 | C6 | C23 | C24 | 0.7° | 0.6° |
| C6 | C5 | C4 | C3 | 0.3° | 0.2° |
| C5 | C6 | C23 | H4 | 179.3° | 179.7° |
| C6 | C5 | C4 | H7 | 179.7° | 179.7° |
| C5 | C6 | N7 | H18 | 12.9° | 34.3° |
| C23 | C6 | C5 | C4 | 1.3° | 0.1° |
| C6 | C23 | C24 | H4 | 180.0° | 179.1° |
| C6 | C23 | C24 | C3 | 1.6° | 0.9° |
| C23 | C6 | C5 | H3 | 178.7° | 179.7° |
| C6 | C23 | C24 | H8 | 178.4° | 179.1° |
| C23 | C6 | N7 | H18 | 166.3° | 145.8° |
| C5 | C4 | C3 | H7 | 180.0° | 180.0° |
| C5 | C4 | C3 | C24 | 2.5° | 0.0° |
| C5 | C4 | C3 | S2 | 179.6° | 180.0° |
| C23 | C24 | C3 | C4 | 3.1° | 0.6° |
| C23 | C24 | C3 | H8 | 180.0° | 180.0° |
| C23 | C24 | C3 | S2 | 178.9° | 179.4° |
| C16 | C17 | O18 | C19 | 177.5° | 0.6° |
| C17 | C16 | C15 | H1 | 178.6° | 180.0° |
| C16 | C17 | C20 | H6 | 179.8° | 179.7° |
| O18 | C17 | C16 | H5 | 0.5° | 0.5° |
| O18 | C17 | C20 | H6 | 0.2° | 0.9° |
| C17 | O18 | C19 | H13 | 180.0° | 60.0° |
| C17 | O18 | C19 | H14 | 60.0° | 179.9° |
| C17 | O18 | C19 | H15 | 60.0° | 60.0° |
| C4 | C3 | C24 | S2 | 178.0° | 180.0° |
| C4 | C3 | S2 | N25 | 47.0° | 90.0° |
| C4 | C3 | S2 | O26 | 162.6° | 23.5° |
| C4 | C3 | S2 | O1 | 70.4° | 156.5° |
| C3 | C4 | C5 | H3 | 179.7° | 180.0° |
| C4 | C3 | C24 | H8 | 176.9° | 179.4° |
| O18 | C19 | H13 | H14 | 120.0° | 120.0° |
| O18 | C19 | H13 | H15 | 120.0° | 120.0° |
| O18 | C19 | H14 | H15 | 120.0° | 120.0° |
| C24 | C3 | S2 | N25 | 135.1° | 90.0° |
| C24 | C3 | S2 | O26 | 19.5° | 156.5° |
| C24 | C3 | S2 | O1 | 107.5° | 23.6° |
| C3 | C24 | C23 | H4 | 178.5° | 180.0° |
| C24 | C3 | C4 | H7 | 177.5° | 180.0° |
| C3 | S2 | N25 | O26 | 111.8° | 113.5° |
| C3 | S2 | N25 | O1 | 113.8° | 113.6° |
| C3 | S2 | O26 | O1 | 117.3° | 123.0° |
| S2 | C3 | C4 | H7 | 0.4° | 0.0° |
| S2 | C3 | C24 | H8 | 1.1° | 0.6° |
| C3 | S2 | N25 | H16 | 180.0° | 150.0° |
| C3 | S2 | N25 | H17 | 60.0° | 29.9° |
| N25 | S2 | O26 | O1 | 129.6° | 122.9° |
| S2 | N25 | H16 | H17 | 120.0° | 179.9° |
| O26 | S2 | N25 | H16 | 68.2° | 96.5° |
| O26 | S2 | N25 | H17 | 51.8° | 83.6° |
| O1 | S2 | N25 | H16 | 66.2° | 36.4° |
| O1 | S2 | N25 | H17 | 173.8° | 143.5° |
| H1 | C15 | C16 | H5 | 1.4° | 0.1° |
| H2 | C21 | C20 | H6 | 0.1° | 0.6° |
| H3 | C5 | C4 | H7 | 0.3° | 0.1° |
| H4 | C23 | C24 | H8 | 1.5° | 0.0° |
| H10 | C11 | H11 | H12 | 120.0° | 120.0° |
| H13 | C19 | H14 | H15 | 120.0° | 120.1° |
