QGE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C16 | sing | 1.53Å | 1.55Å | |
| C16 | C15 | sing | 1.53Å | 1.55Å | |
| C14 | C13 | sing | 1.51Å | 1.50Å | |
| C15 | C2 | sing | 1.51Å | 1.54Å | |
| O3 | C13 | sing | 1.34Å | 1.35Å | |
| O3 | C3 | sing | 1.36Å | 1.38Å | |
| C13 | O4 | doub | 1.21Å | 1.23Å | |
| C2 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.37Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C6 | doub | 1.39Å | 1.37Å | Aromatic |
| C5 | C6 | sing | 1.41Å | 1.37Å | Aromatic |
| C5 | C9 | sing | 1.48Å | 1.45Å | |
| O2 | C9 | doub | 1.22Å | 1.24Å | |
| C6 | O1 | sing | 1.35Å | 1.36Å | |
| C9 | C8 | sing | 1.48Å | 1.47Å | |
| O1 | C7 | sing | 1.33Å | 1.33Å | |
| C8 | C7 | doub | 1.36Å | 1.35Å | |
| C8 | C10 | sing | 1.48Å | 1.46Å | |
| S1 | C10 | sing | 1.76Å | 1.73Å | Aromatic |
| S1 | C12 | sing | 1.76Å | 1.72Å | Aromatic |
| C10 | N1 | doub | 1.30Å | 1.30Å | Aromatic |
| N1 | C11 | sing | 1.31Å | 1.34Å | Aromatic |
| C12 | C11 | doub | 1.34Å | 1.40Å | Aromatic |
| C11 | C18 | sing | 1.51Å | 1.52Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H2 | sing | 1.08Å | 1.08Å | |
| C14 | H3 | sing | 1.09Å | 1.10Å | |
| C14 | H4 | sing | 1.09Å | 1.10Å | |
| C14 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C17 | H10 | sing | 1.09Å | 1.10Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C4 | H16 | sing | 1.08Å | 1.08Å | |
| C7 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C16 | C15 | 116.5° | 109.5° |
| C17 | C16 | H8 | 107.7° | 109.5° |
| C17 | C16 | H9 | 107.7° | 109.5° |
| C16 | C17 | H10 | 109.5° | 109.4° |
| C16 | C17 | H11 | 109.5° | 109.5° |
| C16 | C17 | H12 | 109.5° | 109.5° |
| C16 | C15 | C2 | 114.5° | 109.5° |
| C16 | C15 | H6 | 108.2° | 109.5° |
| C16 | C15 | H7 | 108.2° | 109.5° |
| C15 | C16 | H8 | 107.7° | 109.5° |
| C15 | C16 | H9 | 107.7° | 109.4° |
| C14 | C13 | O3 | 113.6° | 120.0° |
| C14 | C13 | O4 | 119.7° | 120.0° |
| C13 | C14 | H3 | 109.5° | 109.4° |
| C13 | C14 | H4 | 109.5° | 109.5° |
| C13 | C14 | H5 | 109.5° | 109.5° |
| C15 | C2 | C3 | 124.3° | 119.8° |
| C15 | C2 | C1 | 117.7° | 119.9° |
| C2 | C15 | H6 | 108.2° | 109.5° |
| C2 | C15 | H7 | 108.2° | 109.5° |
| C13 | O3 | C3 | 120.0° | 117.0° |
| O3 | C13 | O4 | 126.7° | 120.0° |
| O3 | C3 | C2 | 119.4° | 119.7° |
| O3 | C3 | C4 | 120.0° | 119.6° |
| C3 | C2 | C1 | 117.8° | 120.3° |
| C2 | C3 | C4 | 120.3° | 120.6° |
| C2 | C1 | C5 | 120.9° | 119.7° |
| C2 | C1 | H1 | 119.6° | 120.2° |
| C3 | C4 | C6 | 121.0° | 119.9° |
| C3 | C4 | H16 | 119.5° | 120.0° |
| C1 | C5 | C6 | 121.0° | 120.6° |
| C1 | C5 | C9 | 118.4° | 121.4° |
| C5 | C1 | H1 | 119.6° | 120.1° |
| C4 | C6 | C5 | 118.6° | 118.9° |
| C4 | C6 | O1 | 116.5° | 120.4° |
| C6 | C4 | H16 | 119.5° | 120.1° |
| C6 | C5 | C9 | 120.3° | 118.0° |
| C5 | C6 | O1 | 124.8° | 120.7° |
| C5 | C9 | O2 | 117.8° | 122.1° |
| C5 | C9 | C8 | 112.1° | 115.8° |
| O2 | C9 | C8 | 130.1° | 122.1° |
| C6 | O1 | C7 | 116.3° | 121.3° |
| C9 | C8 | C7 | 121.9° | 118.1° |
| C9 | C8 | C10 | 119.4° | 121.0° |
| O1 | C7 | C8 | 124.4° | 123.1° |
| O1 | C7 | H17 | 117.8° | 118.5° |
| C7 | C8 | C10 | 118.6° | 120.9° |
| C8 | C7 | H17 | 117.8° | 118.4° |
| C8 | C10 | S1 | 120.9° | 125.4° |
| C8 | C10 | N1 | 124.1° | 125.5° |
| C10 | S1 | C12 | 89.1° | 89.8° |
| S1 | C10 | N1 | 114.9° | 109.0° |
| S1 | C12 | C11 | 108.7° | 108.3° |
| S1 | C12 | H2 | 125.6° | 125.9° |
| C10 | N1 | C11 | 111.6° | 117.0° |
| N1 | C11 | C12 | 115.6° | 115.9° |
| N1 | C11 | C18 | 117.8° | 122.1° |
| C12 | C11 | C18 | 126.6° | 122.1° |
| C11 | C12 | H2 | 125.7° | 125.9° |
| C11 | C18 | H13 | 109.5° | 109.5° |
| C11 | C18 | H14 | 109.4° | 109.5° |
| C11 | C18 | H15 | 109.4° | 109.5° |
| H3 | C14 | H4 | 109.5° | 109.5° |
| H3 | C14 | H5 | 109.5° | 109.5° |
| H4 | C14 | H5 | 109.4° | 109.5° |
| H6 | C15 | H7 | 109.5° | 109.4° |
| H8 | C16 | H9 | 109.5° | 109.5° |
| H10 | C17 | H11 | 109.5° | 109.5° |
| H10 | C17 | H12 | 109.4° | 109.5° |
| H11 | C17 | H12 | 109.5° | 109.4° |
| H13 | C18 | H14 | 109.5° | 109.5° |
| H13 | C18 | H15 | 109.4° | 109.5° |
| H14 | C18 | H15 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C16 | C15 | H8 | 121.0° | 120.0° |
| C17 | C16 | C15 | H9 | 121.0° | 120.0° |
| C17 | C16 | C15 | C2 | 49.1° | 180.0° |
| C17 | C16 | C15 | H6 | 71.6° | 60.0° |
| C17 | C16 | C15 | H7 | 169.8° | 60.0° |
| C17 | C16 | H8 | H9 | 116.8° | 120.0° |
| C16 | C17 | H10 | H11 | 120.0° | 120.0° |
| C16 | C17 | H10 | H12 | 120.0° | 120.0° |
| C16 | C17 | H11 | H12 | 120.0° | 120.0° |
| C16 | C15 | C2 | H6 | 120.7° | 120.0° |
| C16 | C15 | C2 | H7 | 120.7° | 120.0° |
| C16 | C15 | C2 | C3 | 84.3° | 85.0° |
| C16 | C15 | C2 | C1 | 91.1° | 95.1° |
| C16 | C15 | H6 | H7 | 117.7° | 120.0° |
| C15 | C16 | H8 | H9 | 116.8° | 120.0° |
| C15 | C16 | C17 | H10 | 180.0° | 60.0° |
| C15 | C16 | C17 | H11 | 60.0° | 60.0° |
| C15 | C16 | C17 | H12 | 60.0° | 180.0° |
| C14 | C13 | O3 | O4 | 179.0° | 180.0° |
| C14 | C13 | O3 | C3 | 54.8° | 174.8° |
| C13 | C14 | H3 | H4 | 120.0° | 120.0° |
| C13 | C14 | H3 | H5 | 120.0° | 120.0° |
| C13 | C14 | H4 | H5 | 120.0° | 120.0° |
| C15 | C2 | C3 | O3 | 5.9° | 0.2° |
| C15 | C2 | C3 | C1 | 175.4° | 180.0° |
| C15 | C2 | C3 | C4 | 179.2° | 179.9° |
| C15 | C2 | C1 | C5 | 179.9° | 180.0° |
| C15 | C2 | C1 | H1 | 0.1° | 0.2° |
| C2 | C15 | H6 | H7 | 117.8° | 120.0° |
| C2 | C15 | C16 | H8 | 170.1° | 60.0° |
| C2 | C15 | C16 | H9 | 71.9° | 60.0° |
| C13 | O3 | C3 | C2 | 166.3° | 86.1° |
| C13 | O3 | C3 | C4 | 18.8° | 93.9° |
| O3 | C13 | C14 | H3 | 179.1° | 180.0° |
| O3 | C13 | C14 | H4 | 60.9° | 60.0° |
| O3 | C13 | C14 | H5 | 59.0° | 60.0° |
| C3 | O3 | C13 | O4 | 126.2° | 5.2° |
| O3 | C3 | C2 | C4 | 174.8° | 179.9° |
| O3 | C3 | C2 | C1 | 178.7° | 179.8° |
| O3 | C3 | C4 | C6 | 179.8° | 180.0° |
| O3 | C3 | C4 | H16 | 0.2° | 0.1° |
| O4 | C13 | C14 | H3 | 0.0° | 0.1° |
| O4 | C13 | C14 | H4 | 120.0° | 120.0° |
| O4 | C13 | C14 | H5 | 120.0° | 120.0° |
| C3 | C2 | C1 | C5 | 4.2° | 0.0° |
| C2 | C3 | C4 | C6 | 5.0° | 0.1° |
| C3 | C2 | C1 | H1 | 175.8° | 179.7° |
| C3 | C2 | C15 | H6 | 36.5° | 35.0° |
| C3 | C2 | C15 | H7 | 155.0° | 155.0° |
| C2 | C3 | C4 | H16 | 175.0° | 180.0° |
| C1 | C2 | C3 | C4 | 3.8° | 0.2° |
| C2 | C1 | C5 | H1 | 180.0° | 179.7° |
| C2 | C1 | C5 | C6 | 5.7° | 0.3° |
| C2 | C1 | C5 | C9 | 179.5° | 179.0° |
| C1 | C2 | C15 | H6 | 148.1° | 144.9° |
| C1 | C2 | C15 | H7 | 29.6° | 25.0° |
| C3 | C4 | C6 | H16 | 180.0° | 179.9° |
| C3 | C4 | C6 | C5 | 6.3° | 0.4° |
| C3 | C4 | C6 | O1 | 177.1° | 179.1° |
| C1 | C5 | C6 | C4 | 6.6° | 0.6° |
| C1 | C5 | C6 | C9 | 173.6° | 179.4° |
| C1 | C5 | C9 | O2 | 5.4° | 12.8° |
| C1 | C5 | C6 | O1 | 177.0° | 179.0° |
| C1 | C5 | C9 | C8 | 176.1° | 167.3° |
| C4 | C6 | C5 | O1 | 176.4° | 179.6° |
| C4 | C6 | C5 | C9 | 179.7° | 178.8° |
| C4 | C6 | O1 | C7 | 179.2° | 164.5° |
| C6 | C5 | C9 | O2 | 179.2° | 167.8° |
| C6 | C5 | C9 | C8 | 2.3° | 12.1° |
| C5 | C6 | O1 | C7 | 4.4° | 16.0° |
| C6 | C5 | C1 | H1 | 174.3° | 179.9° |
| C5 | C6 | C4 | H16 | 173.7° | 179.7° |
| C5 | C9 | O2 | C8 | 178.3° | 179.9° |
| C9 | C5 | C6 | O1 | 3.4° | 1.6° |
| C5 | C9 | C8 | C7 | 2.6° | 12.7° |
| C5 | C9 | C8 | C10 | 177.9° | 167.3° |
| C9 | C5 | C1 | H1 | 0.5° | 0.7° |
| O2 | C9 | C8 | C7 | 179.0° | 167.3° |
| O2 | C9 | C8 | C10 | 3.7° | 12.7° |
| C6 | O1 | C7 | C8 | 4.7° | 15.7° |
| O1 | C6 | C4 | H16 | 2.9° | 0.7° |
| C6 | O1 | C7 | H17 | 175.3° | 164.0° |
| C9 | C8 | C7 | O1 | 4.1° | 0.7° |
| C9 | C8 | C7 | C10 | 175.3° | 180.0° |
| C9 | C8 | C10 | S1 | 10.2° | 0.3° |
| C9 | C8 | C10 | N1 | 165.2° | 180.0° |
| C9 | C8 | C7 | H17 | 175.9° | 179.0° |
| O1 | C7 | C8 | H17 | 180.0° | 179.7° |
| O1 | C7 | C8 | C10 | 179.5° | 179.3° |
| C7 | C8 | C10 | S1 | 174.4° | 179.7° |
| C7 | C8 | C10 | N1 | 10.3° | 0.0° |
| C8 | C10 | S1 | N1 | 175.7° | 179.7° |
| C8 | C10 | S1 | C12 | 176.2° | 179.7° |
| C8 | C10 | N1 | C11 | 174.4° | 180.0° |
| C10 | C8 | C7 | H17 | 0.6° | 1.0° |
| S1 | C10 | N1 | C11 | 1.2° | 0.3° |
| C10 | S1 | C12 | C11 | 1.8° | 0.2° |
| C10 | S1 | C12 | H2 | 178.2° | 179.8° |
| C12 | S1 | C10 | N1 | 0.4° | 0.0° |
| S1 | C12 | C11 | N1 | 3.0° | 0.5° |
| S1 | C12 | C11 | H2 | 180.0° | 180.0° |
| S1 | C12 | C11 | C18 | 178.7° | 180.0° |
| C10 | N1 | C11 | C12 | 2.8° | 0.5° |
| C10 | N1 | C11 | C18 | 178.8° | 180.0° |
| N1 | C11 | C12 | C18 | 178.3° | 179.5° |
| N1 | C11 | C12 | H2 | 177.0° | 179.6° |
| N1 | C11 | C18 | H13 | 0.0° | 90.5° |
| N1 | C11 | C18 | H14 | 120.0° | 29.5° |
| N1 | C11 | C18 | H15 | 120.0° | 149.5° |
| C12 | C11 | C18 | H13 | 178.2° | 90.0° |
| C12 | C11 | C18 | H14 | 58.2° | 150.0° |
| C12 | C11 | C18 | H15 | 61.8° | 30.0° |
| C18 | C11 | C12 | H2 | 1.3° | 0.1° |
| C11 | C18 | H13 | H14 | 120.0° | 120.0° |
| C11 | C18 | H13 | H15 | 120.0° | 120.0° |
| C11 | C18 | H14 | H15 | 120.0° | 120.0° |
| H3 | C14 | H4 | H5 | 120.0° | 120.0° |
| H6 | C15 | C16 | H8 | 49.4° | 60.1° |
| H6 | C15 | C16 | H9 | 167.4° | 180.0° |
| H7 | C15 | C16 | H8 | 69.2° | 180.0° |
| H7 | C15 | C16 | H9 | 48.8° | 60.0° |
| H8 | C16 | C17 | H10 | 59.0° | 180.0° |
| H8 | C16 | C17 | H11 | 61.0° | 60.0° |
| H8 | C16 | C17 | H12 | 179.0° | 60.0° |
| H9 | C16 | C17 | H10 | 59.0° | 60.0° |
| H9 | C16 | C17 | H11 | 179.0° | 180.0° |
| H9 | C16 | C17 | H12 | 61.0° | 60.0° |
| H10 | C17 | H11 | H12 | 120.0° | 120.0° |
| H13 | C18 | H14 | H15 | 120.0° | 120.0° |
