QJB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O5 | C16 | sing | 1.43Å | 1.43Å | |
| O6 | C17 | sing | 1.43Å | 1.42Å | |
| C17 | C16 | sing | 1.53Å | 1.53Å | |
| C17 | C2 | sing | 1.53Å | 1.53Å | |
| C16 | C15 | sing | 1.53Å | 1.52Å | |
| O3 | C9 | doub | 1.21Å | 1.24Å | |
| C15 | S1 | sing | 1.81Å | 1.84Å | |
| C15 | C3 | sing | 1.54Å | 1.52Å | |
| S1 | C14 | sing | 1.77Å | 1.77Å | |
| O4 | C12 | sing | 1.43Å | 1.42Å | |
| C2 | C1 | sing | 1.53Å | 1.51Å | |
| C2 | O1 | sing | 1.43Å | 1.44Å | |
| C12 | C11 | sing | 1.53Å | 1.51Å | |
| C9 | N1 | sing | 1.35Å | 1.33Å | |
| C9 | C8 | sing | 1.51Å | 1.50Å | |
| C11 | C10 | sing | 1.53Å | 1.51Å | |
| C13 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| O1 | C3 | sing | 1.44Å | 1.41Å | |
| C3 | O2 | sing | 1.42Å | 1.44Å | |
| C10 | N1 | sing | 1.46Å | 1.45Å | |
| C8 | C7 | sing | 1.51Å | 1.51Å | |
| C7 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | O2 | sing | 1.35Å | 1.38Å | |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.08Å | 1.08Å | |
| C5 | H10 | sing | 1.08Å | 1.08Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| C2 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H15 | sing | 1.09Å | 1.10Å | |
| C8 | H16 | sing | 1.09Å | 1.10Å | |
| C8 | H17 | sing | 1.09Å | 1.10Å | |
| N1 | H18 | sing | 0.97Å | 1.00Å | |
| O4 | H19 | sing | 0.97Å | 0.95Å | |
| C13 | H20 | sing | 1.08Å | 1.08Å | |
| C16 | H21 | sing | 1.09Å | 1.10Å | |
| O5 | H22 | sing | 0.97Å | 0.95Å | |
| O6 | H23 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O5 | C16 | C17 | 113.8° | 109.6° |
| O5 | C16 | C15 | 108.3° | 109.6° |
| O5 | C16 | H21 | 109.1° | 109.8° |
| C16 | O5 | H22 | 109.5° | 114.0° |
| O6 | C17 | C16 | 109.5° | 109.5° |
| O6 | C17 | C2 | 108.9° | 109.4° |
| O6 | C17 | H8 | 111.1° | 109.5° |
| C17 | O6 | H23 | 109.5° | 114.1° |
| C16 | C17 | C2 | 108.1° | 109.5° |
| C17 | C16 | C15 | 109.6° | 108.6° |
| C16 | C17 | H8 | 109.6° | 109.4° |
| C17 | C16 | H21 | 107.9° | 109.6° |
| C17 | C2 | C1 | 116.3° | 109.4° |
| C17 | C2 | O1 | 106.4° | 110.0° |
| C2 | C17 | H8 | 109.5° | 109.4° |
| C17 | C2 | H12 | 108.7° | 109.4° |
| C16 | C15 | S1 | 115.1° | 110.2° |
| C16 | C15 | C3 | 112.3° | 108.5° |
| C16 | C15 | H7 | 107.6° | 110.4° |
| C15 | C16 | H21 | 108.0° | 109.6° |
| O3 | C9 | N1 | 123.6° | 120.0° |
| O3 | C9 | C8 | 122.1° | 120.0° |
| S1 | C15 | C3 | 109.0° | 108.0° |
| C15 | S1 | C14 | 93.0° | 102.2° |
| S1 | C15 | H7 | 104.6° | 109.9° |
| C15 | C3 | O1 | 111.8° | 107.2° |
| C15 | C3 | O2 | 116.6° | 108.6° |
| C3 | C15 | H7 | 107.7° | 109.9° |
| C15 | C3 | H11 | 107.2° | 110.8° |
| S1 | C14 | C13 | 116.9° | 119.0° |
| S1 | C14 | C4 | 124.0° | 120.7° |
| O4 | C12 | C11 | 108.7° | 109.5° |
| O4 | C12 | H5 | 109.6° | 109.5° |
| O4 | C12 | H6 | 109.7° | 109.5° |
| C12 | O4 | H19 | 109.5° | 114.0° |
| C1 | C2 | O1 | 106.4° | 109.4° |
| C1 | C2 | H12 | 108.9° | 109.4° |
| C2 | C1 | H13 | 109.5° | 109.5° |
| C2 | C1 | H14 | 109.5° | 109.5° |
| C2 | C1 | H15 | 109.5° | 109.5° |
| C2 | O1 | C3 | 114.1° | 113.1° |
| O1 | C2 | H12 | 110.0° | 109.3° |
| C12 | C11 | C10 | 114.8° | 109.5° |
| C12 | C11 | H3 | 108.1° | 109.5° |
| C12 | C11 | H4 | 108.1° | 109.5° |
| C11 | C12 | H5 | 109.6° | 109.4° |
| C11 | C12 | H6 | 109.6° | 109.5° |
| N1 | C9 | C8 | 114.3° | 120.0° |
| C9 | N1 | C10 | 121.6° | 120.0° |
| C9 | N1 | H18 | 119.2° | 120.0° |
| C9 | C8 | C7 | 112.1° | 109.4° |
| C9 | C8 | H16 | 108.8° | 109.4° |
| C9 | C8 | H17 | 108.8° | 109.4° |
| C11 | C10 | N1 | 113.9° | 109.5° |
| C11 | C10 | H1 | 108.4° | 109.5° |
| C11 | C10 | H2 | 108.4° | 109.5° |
| C10 | C11 | H3 | 108.1° | 109.4° |
| C10 | C11 | H4 | 108.1° | 109.4° |
| C14 | C13 | C7 | 120.8° | 120.2° |
| C13 | C14 | C4 | 118.4° | 120.3° |
| C14 | C13 | H20 | 119.6° | 119.9° |
| C13 | C7 | C8 | 119.0° | 120.1° |
| C13 | C7 | C6 | 119.8° | 119.7° |
| C7 | C13 | H20 | 119.6° | 119.8° |
| C14 | C4 | O2 | 122.4° | 123.6° |
| C14 | C4 | C5 | 121.3° | 118.8° |
| O1 | C3 | O2 | 104.3° | 107.8° |
| O1 | C3 | H11 | 108.6° | 111.5° |
| C3 | O2 | C4 | 122.4° | 122.6° |
| O2 | C3 | H11 | 108.2° | 110.8° |
| N1 | C10 | H1 | 108.4° | 109.5° |
| N1 | C10 | H2 | 108.3° | 109.4° |
| C10 | N1 | H18 | 119.2° | 120.0° |
| C8 | C7 | C6 | 121.3° | 120.2° |
| C7 | C8 | H16 | 108.8° | 109.5° |
| C7 | C8 | H17 | 108.8° | 109.5° |
| C7 | C6 | C5 | 120.1° | 120.4° |
| C7 | C6 | H9 | 120.0° | 119.8° |
| O2 | C4 | C5 | 116.2° | 117.6° |
| C4 | C5 | C6 | 119.5° | 120.6° |
| C4 | C5 | H10 | 120.2° | 119.7° |
| C5 | C6 | H9 | 119.9° | 119.8° |
| C6 | C5 | H10 | 120.2° | 119.8° |
| H1 | C10 | H2 | 109.5° | 109.4° |
| H3 | C11 | H4 | 109.5° | 109.4° |
| H5 | C12 | H6 | 109.5° | 109.4° |
| H13 | C1 | H14 | 109.4° | 109.4° |
| H13 | C1 | H15 | 109.5° | 109.5° |
| H14 | C1 | H15 | 109.5° | 109.5° |
| H16 | C8 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O5 | C16 | C17 | O6 | 60.8° | 55.5° |
| O5 | C16 | C17 | C15 | 121.4° | 119.7° |
| O5 | C16 | C17 | H21 | 121.2° | 120.5° |
| O5 | C16 | C17 | C2 | 179.4° | 175.6° |
| O5 | C16 | C15 | H21 | 118.1° | 120.5° |
| O5 | C16 | C15 | S1 | 60.5° | 62.9° |
| O5 | C16 | C15 | C3 | 174.0° | 179.1° |
| O5 | C16 | C15 | H7 | 55.7° | 58.7° |
| O5 | C16 | C17 | H8 | 61.3° | 64.5° |
| O6 | C17 | C16 | C2 | 118.6° | 120.0° |
| O6 | C17 | C16 | H8 | 122.1° | 120.0° |
| O6 | C17 | C2 | H8 | 121.7° | 120.0° |
| O6 | C17 | C16 | C15 | 60.6° | 64.2° |
| O6 | C17 | C2 | C1 | 63.6° | 56.0° |
| O6 | C17 | C2 | O1 | 54.7° | 64.2° |
| O6 | C17 | C2 | H12 | 173.0° | 175.8° |
| O6 | C17 | C16 | H21 | 178.0° | 176.1° |
| C16 | C17 | C2 | H8 | 119.4° | 120.0° |
| C17 | C16 | C15 | H21 | 117.3° | 119.7° |
| C17 | C16 | C15 | S1 | 174.9° | 177.4° |
| C17 | C16 | C15 | C3 | 49.4° | 59.3° |
| C16 | C17 | C2 | C1 | 177.4° | 176.0° |
| C16 | C17 | C2 | O1 | 64.3° | 55.9° |
| C17 | C16 | C15 | H7 | 69.0° | 61.1° |
| C16 | C17 | C2 | H12 | 54.1° | 64.2° |
| C17 | C16 | O5 | H22 | 180.0° | 60.0° |
| C16 | C17 | O6 | H23 | 180.0° | 180.0° |
| C2 | C17 | C16 | C15 | 58.0° | 55.8° |
| C17 | C2 | C1 | O1 | 118.3° | 120.5° |
| C17 | C2 | C1 | H12 | 123.2° | 119.8° |
| C17 | C2 | O1 | H12 | 117.5° | 120.1° |
| C17 | C2 | O1 | C3 | 65.5° | 61.9° |
| C17 | C2 | C1 | H13 | 180.0° | 60.0° |
| C17 | C2 | C1 | H14 | 60.0° | 180.0° |
| C17 | C2 | C1 | H15 | 60.0° | 60.0° |
| C2 | C17 | C16 | H21 | 59.4° | 63.9° |
| C2 | C17 | O6 | H23 | 62.0° | 59.9° |
| C16 | C15 | S1 | C3 | 127.2° | 118.3° |
| C16 | C15 | S1 | H7 | 117.9° | 121.8° |
| C16 | C15 | C3 | H7 | 118.3° | 120.7° |
| C16 | C15 | S1 | C14 | 68.7° | 74.7° |
| C16 | C15 | C3 | O1 | 47.8° | 62.2° |
| C16 | C15 | C3 | O2 | 72.0° | 54.1° |
| C15 | C16 | C17 | H8 | 177.3° | 175.8° |
| C16 | C15 | C3 | H11 | 166.7° | 176.0° |
| C15 | C16 | O5 | H22 | 57.9° | 179.1° |
| O3 | C9 | N1 | C8 | 177.8° | 180.0° |
| O3 | C9 | N1 | C10 | 67.8° | 0.0° |
| O3 | C9 | C8 | C7 | 84.5° | 0.0° |
| O3 | C9 | C8 | H16 | 155.1° | 120.0° |
| O3 | C9 | C8 | H17 | 35.9° | 120.0° |
| O3 | C9 | N1 | H18 | 112.2° | 180.0° |
| S1 | C15 | C3 | H7 | 112.9° | 119.9° |
| C15 | S1 | C14 | C13 | 151.3° | 166.6° |
| C15 | S1 | C14 | C4 | 38.3° | 14.0° |
| S1 | C15 | C3 | O1 | 176.6° | 178.4° |
| S1 | C15 | C3 | O2 | 56.8° | 65.3° |
| S1 | C15 | C3 | H11 | 64.5° | 56.6° |
| S1 | C15 | C16 | H21 | 57.6° | 57.7° |
| C3 | C15 | S1 | C14 | 58.5° | 43.6° |
| C15 | C3 | O1 | C2 | 57.2° | 64.5° |
| C15 | C3 | O1 | O2 | 126.8° | 116.8° |
| C15 | C3 | O1 | H11 | 118.0° | 121.4° |
| C15 | C3 | O2 | H11 | 120.8° | 122.0° |
| C15 | C3 | O2 | C4 | 18.8° | 57.6° |
| C3 | C15 | C16 | H21 | 67.9° | 60.4° |
| S1 | C14 | C13 | C4 | 171.0° | 179.4° |
| S1 | C14 | C13 | C7 | 175.1° | 178.8° |
| S1 | C14 | C4 | O2 | 7.4° | 2.3° |
| S1 | C14 | C4 | C5 | 175.2° | 178.3° |
| C14 | S1 | C15 | H7 | 173.4° | 163.5° |
| S1 | C14 | C13 | H20 | 4.9° | 1.2° |
| O4 | C12 | C11 | H5 | 119.9° | 120.0° |
| O4 | C12 | C11 | H6 | 119.9° | 120.1° |
| O4 | C12 | C11 | C10 | 172.1° | 180.0° |
| O4 | C12 | C11 | H3 | 67.2° | 60.0° |
| O4 | C12 | C11 | H4 | 51.3° | 60.0° |
| O4 | C12 | H5 | H6 | 120.4° | 120.0° |
| C1 | C2 | O1 | H12 | 117.8° | 119.8° |
| C1 | C2 | O1 | C3 | 169.9° | 178.0° |
| C1 | C2 | C17 | H8 | 58.1° | 64.0° |
| C2 | C1 | H13 | H14 | 120.0° | 120.0° |
| C2 | C1 | H13 | H15 | 120.0° | 120.0° |
| C2 | C1 | H14 | H15 | 120.0° | 120.0° |
| C2 | O1 | C3 | O2 | 69.5° | 52.3° |
| O1 | C2 | C17 | H8 | 176.4° | 175.9° |
| C2 | O1 | C3 | H11 | 175.3° | 174.1° |
| O1 | C2 | C1 | H13 | 61.7° | 179.4° |
| O1 | C2 | C1 | H14 | 58.2° | 59.5° |
| O1 | C2 | C1 | H15 | 178.2° | 60.5° |
| C12 | C11 | C10 | H3 | 120.8° | 120.0° |
| C12 | C11 | C10 | H4 | 120.8° | 120.1° |
| C12 | C11 | C10 | N1 | 1.8° | 180.0° |
| C12 | C11 | C10 | H1 | 122.5° | 59.9° |
| C12 | C11 | C10 | H2 | 118.8° | 60.0° |
| C12 | C11 | H3 | H4 | 117.6° | 120.1° |
| C11 | C12 | H5 | H6 | 120.3° | 120.0° |
| C11 | C12 | O4 | H19 | 180.0° | 180.0° |
| C9 | N1 | C10 | C11 | 120.8° | 180.0° |
| C9 | N1 | C10 | H18 | 180.0° | 180.0° |
| N1 | C9 | C8 | C7 | 93.4° | 180.0° |
| C9 | N1 | C10 | H1 | 0.1° | 59.9° |
| C9 | N1 | C10 | H2 | 118.6° | 60.0° |
| N1 | C9 | C8 | H16 | 27.0° | 60.0° |
| N1 | C9 | C8 | H17 | 146.2° | 60.0° |
| C9 | C8 | C7 | C13 | 103.5° | 90.0° |
| C8 | C9 | N1 | C10 | 110.1° | 180.0° |
| C9 | C8 | C7 | H16 | 120.4° | 120.0° |
| C9 | C8 | C7 | H17 | 120.4° | 120.0° |
| C9 | C8 | C7 | C6 | 75.5° | 90.0° |
| C9 | C8 | H16 | H17 | 118.8° | 120.0° |
| C8 | C9 | N1 | H18 | 69.9° | 0.0° |
| C11 | C10 | N1 | H1 | 120.7° | 120.1° |
| C11 | C10 | N1 | H2 | 120.6° | 120.0° |
| C11 | C10 | H1 | H2 | 118.0° | 120.0° |
| C10 | C11 | H3 | H4 | 117.6° | 119.9° |
| C10 | C11 | C12 | H5 | 52.2° | 60.0° |
| C10 | C11 | C12 | H6 | 68.0° | 59.9° |
| C11 | C10 | N1 | H18 | 59.2° | 0.0° |
| C14 | C13 | C7 | H20 | 180.0° | 180.0° |
| C14 | C13 | C7 | C8 | 178.0° | 179.9° |
| C14 | C13 | C7 | C6 | 1.0° | 0.1° |
| C13 | C14 | C4 | O2 | 177.7° | 178.4° |
| C13 | C14 | C4 | C5 | 4.9° | 1.0° |
| C7 | C13 | C14 | C4 | 4.1° | 0.6° |
| C13 | C7 | C8 | C6 | 179.0° | 180.0° |
| C13 | C7 | C6 | C5 | 1.4° | 0.4° |
| C13 | C7 | C6 | H9 | 178.6° | 179.5° |
| C13 | C7 | C8 | H16 | 136.1° | 29.9° |
| C13 | C7 | C8 | H17 | 16.9° | 150.0° |
| C14 | C4 | O2 | C3 | 9.1° | 23.4° |
| C14 | C4 | O2 | C5 | 177.5° | 179.4° |
| C14 | C4 | C5 | C6 | 2.6° | 0.7° |
| C14 | C4 | C5 | H10 | 177.4° | 179.2° |
| C4 | C14 | C13 | H20 | 175.9° | 179.4° |
| O1 | C3 | O2 | H11 | 115.5° | 122.2° |
| O1 | C3 | O2 | C4 | 142.6° | 173.5° |
| O1 | C3 | C15 | H7 | 70.6° | 58.6° |
| C3 | O1 | C2 | H12 | 52.1° | 58.2° |
| C3 | O2 | C4 | C5 | 168.4° | 157.2° |
| O2 | C3 | C15 | H7 | 169.7° | 174.8° |
| N1 | C10 | H1 | H2 | 118.0° | 119.9° |
| N1 | C10 | C11 | H3 | 119.0° | 60.0° |
| N1 | C10 | C11 | H4 | 122.6° | 59.9° |
| C8 | C7 | C6 | C5 | 179.6° | 179.6° |
| C8 | C7 | C6 | H9 | 0.4° | 0.5° |
| C7 | C8 | H16 | H17 | 118.8° | 120.1° |
| C8 | C7 | C13 | H20 | 2.0° | 0.1° |
| C7 | C6 | C5 | C4 | 0.7° | 0.0° |
| C7 | C6 | C5 | H9 | 180.0° | 179.9° |
| C7 | C6 | C5 | H10 | 179.3° | 180.0° |
| C6 | C7 | C8 | H16 | 44.9° | 150.0° |
| C6 | C7 | C8 | H17 | 164.1° | 29.9° |
| C6 | C7 | C13 | H20 | 179.0° | 179.9° |
| O2 | C4 | C5 | C6 | 179.9° | 178.7° |
| O2 | C4 | C5 | H10 | 0.1° | 1.3° |
| C4 | O2 | C3 | H11 | 102.0° | 64.3° |
| C4 | C5 | C6 | H10 | 180.0° | 180.0° |
| C4 | C5 | C6 | H9 | 179.3° | 179.9° |
| H1 | C10 | C11 | H3 | 1.7° | 60.1° |
| H1 | C10 | C11 | H4 | 116.8° | 180.0° |
| H1 | C10 | N1 | H18 | 179.9° | 120.1° |
| H2 | C10 | C11 | H3 | 120.4° | 180.0° |
| H2 | C10 | C11 | H4 | 1.9° | 60.1° |
| H2 | C10 | N1 | H18 | 61.4° | 120.0° |
| H3 | C11 | C12 | H5 | 173.0° | 180.0° |
| H3 | C11 | C12 | H6 | 52.7° | 60.0° |
| H4 | C11 | C12 | H5 | 68.5° | 60.1° |
| H4 | C11 | C12 | H6 | 171.2° | 180.0° |
| H5 | C12 | O4 | H19 | 60.1° | 60.0° |
| H6 | C12 | O4 | H19 | 60.1° | 59.9° |
| H7 | C15 | C3 | H11 | 48.3° | 63.2° |
| H7 | C15 | C16 | H21 | 173.7° | 179.2° |
| H8 | C17 | C2 | H12 | 65.3° | 55.8° |
| H8 | C17 | C16 | H21 | 59.9° | 56.1° |
| H8 | C17 | O6 | H23 | 58.8° | 60.1° |
| H9 | C6 | C5 | H10 | 0.7° | 0.0° |
| H12 | C2 | C1 | H13 | 56.8° | 59.7° |
| H12 | C2 | C1 | H14 | 176.8° | 60.2° |
| H12 | C2 | C1 | H15 | 63.2° | 179.8° |
| H13 | C1 | H14 | H15 | 120.0° | 120.0° |
| H21 | C16 | O5 | H22 | 59.5° | 60.5° |
