SQW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C11 | doub | 1.34Å | 1.50Å | Aromatic |
| C12 | C13 | sing | 1.47Å | 1.52Å | Aromatic |
| C11 | N10 | sing | 1.37Å | 1.45Å | Aromatic |
| C07 | C06 | sing | 1.53Å | 1.52Å | |
| C07 | C08 | sing | 1.51Å | 1.52Å | |
| C06 | C04 | sing | 1.51Å | 1.52Å | |
| N10 | C08 | sing | 1.35Å | 1.44Å | |
| N10 | C18 | sing | 1.38Å | 1.47Å | Aromatic |
| C13 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C18 | sing | 1.41Å | 1.39Å | Aromatic |
| C08 | O09 | doub | 1.21Å | 1.20Å | |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | doub | 1.39Å | 1.41Å | Aromatic |
| O05 | C04 | doub | 1.21Å | 1.18Å | |
| C15 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C06 | H2 | sing | 1.09Å | 1.10Å | |
| C06 | H3 | sing | 1.09Å | 1.10Å | |
| C07 | H4 | sing | 1.09Å | 1.10Å | |
| C07 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C15 | H9 | sing | 1.08Å | 1.08Å | |
| C16 | H10 | sing | 1.08Å | 1.08Å | |
| C17 | H11 | sing | 1.08Å | 1.08Å | |
| C04 | O1 | sing | 1.34Å | 102.97Å | |
| O1 | C2 | sing | 1.45Å | 0.00Å | |
| C2 | C3 | sing | 1.53Å | 0.00Å | |
| C2 | C4 | sing | 1.53Å | 0.00Å | |
| C2 | H1 | sing | 1.09Å | 0.00Å | |
| C3 | H12 | sing | 1.09Å | 0.00Å | |
| C3 | H13 | sing | 1.09Å | 0.00Å | |
| C3 | H14 | sing | 1.09Å | 0.00Å | |
| C4 | H15 | sing | 1.09Å | 0.00Å | |
| C4 | H16 | sing | 1.09Å | 0.00Å | |
| C4 | H17 | sing | 1.09Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C12 | C13 | 105.5° | 107.2° |
| C12 | C11 | N10 | 106.7° | 109.9° |
| C12 | C11 | H6 | 126.6° | 125.1° |
| C11 | C12 | H7 | 127.3° | 126.4° |
| C12 | C13 | C14 | 130.3° | 133.9° |
| C12 | C13 | C18 | 108.5° | 106.1° |
| C13 | C12 | H7 | 127.3° | 126.5° |
| C11 | N10 | C08 | 124.7° | 125.2° |
| C11 | N10 | C18 | 108.7° | 109.7° |
| N10 | C11 | H6 | 126.7° | 125.0° |
| C06 | C07 | C08 | 117.8° | 109.5° |
| C07 | C06 | C04 | 115.6° | 109.5° |
| C07 | C06 | H2 | 107.9° | 109.5° |
| C07 | C06 | H3 | 107.9° | 109.5° |
| C06 | C07 | H4 | 107.4° | 109.4° |
| C06 | C07 | H5 | 107.4° | 109.5° |
| C07 | C08 | N10 | 117.0° | 120.0° |
| C07 | C08 | O09 | 124.0° | 120.0° |
| C08 | C07 | H4 | 107.4° | 109.5° |
| C08 | C07 | H5 | 107.4° | 109.5° |
| C06 | C04 | O05 | 121.7° | 120.0° |
| C04 | C06 | H2 | 108.0° | 109.5° |
| C04 | C06 | H3 | 107.9° | 109.4° |
| C06 | C04 | O1 | 16.7° | 120.0° |
| C08 | N10 | C18 | 126.3° | 125.1° |
| N10 | C08 | O09 | 119.0° | 120.0° |
| N10 | C18 | C13 | 109.5° | 107.1° |
| N10 | C18 | C17 | 130.1° | 133.5° |
| C14 | C13 | C18 | 121.1° | 120.0° |
| C13 | C14 | C15 | 118.9° | 119.7° |
| C13 | C14 | H8 | 120.5° | 120.1° |
| C13 | C18 | C17 | 119.8° | 119.4° |
| C14 | C15 | C16 | 120.1° | 120.3° |
| C15 | C14 | H8 | 120.5° | 120.2° |
| C14 | C15 | H9 | 119.9° | 119.8° |
| C18 | C17 | C16 | 118.8° | 119.9° |
| C18 | C17 | H11 | 120.6° | 120.0° |
| O05 | C04 | O1 | 127.2° | 120.0° |
| C15 | C16 | C17 | 121.0° | 120.6° |
| C16 | C15 | H9 | 119.9° | 119.8° |
| C15 | C16 | H10 | 119.5° | 119.7° |
| C17 | C16 | H10 | 119.5° | 119.7° |
| C16 | C17 | H11 | 120.6° | 120.0° |
| H2 | C06 | H3 | 109.5° | 109.4° |
| H4 | C07 | H5 | 109.4° | 109.5° |
| C04 | O1 | C2 | 90.0° | 117.0° |
| O1 | C2 | C3 | 90.0° | 109.5° |
| O1 | C2 | C4 | 90.0° | 109.4° |
| O1 | C2 | H1 | 90.0° | 109.4° |
| C3 | C2 | C4 | 90.0° | 109.5° |
| C3 | C2 | H1 | 90.0° | 109.5° |
| C2 | C3 | H12 | 90.0° | 109.5° |
| C2 | C3 | H13 | 90.0° | 109.4° |
| C2 | C3 | H14 | 90.0° | 109.5° |
| C4 | C2 | H1 | 90.0° | 109.5° |
| C2 | C4 | H15 | 90.0° | 109.5° |
| C2 | C4 | H16 | 90.0° | 109.4° |
| C2 | C4 | H17 | 90.0° | 109.5° |
| H12 | C3 | H13 | 90.0° | 109.5° |
| H12 | C3 | H14 | 90.0° | 109.5° |
| H13 | C3 | H14 | 90.0° | 109.5° |
| H15 | C4 | H16 | 90.0° | 109.5° |
| H15 | C4 | H17 | 90.0° | 109.4° |
| H16 | C4 | H17 | 90.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C12 | C13 | H7 | 180.0° | 180.0° |
| C12 | C11 | N10 | H6 | 180.0° | 179.7° |
| C12 | C11 | N10 | C08 | 178.4° | 179.8° |
| C12 | C11 | N10 | C18 | 8.0° | 0.0° |
| C11 | C12 | C13 | C14 | 172.7° | 180.0° |
| C11 | C12 | C13 | C18 | 9.9° | 0.0° |
| C13 | C12 | C11 | N10 | 10.8° | 0.0° |
| C12 | C13 | C18 | N10 | 5.1° | 0.0° |
| C12 | C13 | C14 | C18 | 177.2° | 180.0° |
| C12 | C13 | C14 | C15 | 179.7° | 180.0° |
| C12 | C13 | C18 | C17 | 177.1° | 179.9° |
| C13 | C12 | C11 | H6 | 169.2° | 179.7° |
| C12 | C13 | C14 | H8 | 0.3° | 0.0° |
| C11 | N10 | C08 | C07 | 2.3° | 0.0° |
| C11 | N10 | C08 | C18 | 172.4° | 179.8° |
| C11 | N10 | C18 | C13 | 1.8° | 0.0° |
| C11 | N10 | C08 | O09 | 177.7° | 180.0° |
| C11 | N10 | C18 | C17 | 169.1° | 179.9° |
| N10 | C11 | C12 | H7 | 169.2° | 180.0° |
| C06 | C07 | C08 | H4 | 121.2° | 120.0° |
| C06 | C07 | C08 | H5 | 121.2° | 120.0° |
| C07 | C06 | C04 | H2 | 120.9° | 120.0° |
| C07 | C06 | C04 | H3 | 120.9° | 120.0° |
| C06 | C07 | C08 | N10 | 167.2° | 180.0° |
| C06 | C07 | C08 | O09 | 12.7° | 0.0° |
| C07 | C06 | C04 | O05 | 121.6° | 0.2° |
| C07 | C06 | H2 | H3 | 117.2° | 120.0° |
| C06 | C07 | H4 | H5 | 116.2° | 120.0° |
| C07 | C06 | C04 | O1 | 124.1° | 180.0° |
| C08 | C07 | C06 | C04 | 43.3° | 180.0° |
| C07 | C08 | N10 | O09 | 179.9° | 180.0° |
| C07 | C08 | N10 | C18 | 174.8° | 179.7° |
| C08 | C07 | C06 | H2 | 77.7° | 60.0° |
| C08 | C07 | C06 | H3 | 164.1° | 60.0° |
| C08 | C07 | H4 | H5 | 116.3° | 120.1° |
| C06 | C04 | O05 | O1 | 19.1° | 179.8° |
| C04 | C06 | H2 | H3 | 117.2° | 119.9° |
| C04 | C06 | C07 | H4 | 77.9° | 60.0° |
| C04 | C06 | C07 | H5 | 164.5° | 60.0° |
| C06 | C04 | O1 | C2 | 90.0° | 180.0° |
| C08 | N10 | C18 | C13 | 175.3° | 179.8° |
| C08 | N10 | C18 | C17 | 4.3° | 0.3° |
| N10 | C08 | C07 | H4 | 71.6° | 60.0° |
| N10 | C08 | C07 | H5 | 46.0° | 60.0° |
| C08 | N10 | C11 | H6 | 1.6° | 0.1° |
| N10 | C18 | C13 | C14 | 177.1° | 180.0° |
| N10 | C18 | C13 | C17 | 172.0° | 179.9° |
| C18 | N10 | C08 | O09 | 5.3° | 0.2° |
| N10 | C18 | C17 | C16 | 175.1° | 180.0° |
| C18 | N10 | C11 | H6 | 171.9° | 179.7° |
| N10 | C18 | C17 | H11 | 4.9° | 0.0° |
| C13 | C14 | C15 | H8 | 180.0° | 180.0° |
| C14 | C13 | C18 | C17 | 5.1° | 0.1° |
| C13 | C14 | C15 | C16 | 1.0° | 0.0° |
| C14 | C13 | C12 | H7 | 7.4° | 0.0° |
| C13 | C14 | C15 | H9 | 179.0° | 180.0° |
| C18 | C13 | C14 | C15 | 3.2° | 0.0° |
| C13 | C18 | C17 | C16 | 4.9° | 0.1° |
| C18 | C13 | C12 | H7 | 170.1° | 180.0° |
| C18 | C13 | C14 | H8 | 176.9° | 180.0° |
| C13 | C18 | C17 | H11 | 175.1° | 179.9° |
| O09 | C08 | C07 | H4 | 108.5° | 120.0° |
| O09 | C08 | C07 | H5 | 133.9° | 120.0° |
| C14 | C15 | C16 | H9 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 1.0° | 0.0° |
| C14 | C15 | C16 | H10 | 179.0° | 180.0° |
| C18 | C17 | C16 | C15 | 2.9° | 0.1° |
| C18 | C17 | C16 | H11 | 180.0° | 180.0° |
| C18 | C17 | C16 | H10 | 177.1° | 180.0° |
| O05 | C04 | C06 | H2 | 0.6° | 120.3° |
| O05 | C04 | C06 | H3 | 117.6° | 119.8° |
| O05 | C04 | O1 | C2 | 90.0° | 0.2° |
| C15 | C16 | C17 | H10 | 180.0° | 179.9° |
| C16 | C15 | C14 | H8 | 179.0° | 180.0° |
| C15 | C16 | C17 | H11 | 177.1° | 179.9° |
| C17 | C16 | C15 | H9 | 179.0° | 180.0° |
| H2 | C06 | C07 | H4 | 161.2° | 180.0° |
| H2 | C06 | C07 | H5 | 43.6° | 60.0° |
| H2 | C06 | C04 | O1 | 115.0° | 59.9° |
| H3 | C06 | C07 | H4 | 42.9° | 60.0° |
| H3 | C06 | C07 | H5 | 74.6° | 180.0° |
| H3 | C06 | C04 | O1 | 3.2° | 60.0° |
| H6 | C11 | C12 | H7 | 10.8° | 0.3° |
| H8 | C14 | C15 | H9 | 1.0° | 0.0° |
| H9 | C15 | C16 | H10 | 1.0° | 0.0° |
| H10 | C16 | C17 | H11 | 2.9° | 0.0° |
| C04 | O1 | C2 | C3 | 90.0° | 90.0° |
| C04 | O1 | C2 | C4 | 90.0° | 150.0° |
| C04 | O1 | C2 | H1 | 90.0° | 30.0° |
| O1 | C2 | C3 | C4 | 90.0° | 120.0° |
| O1 | C2 | C3 | H1 | 90.0° | 120.0° |
| O1 | C2 | C4 | H1 | 90.0° | 120.0° |
| O1 | C2 | C3 | H12 | 90.0° | 60.0° |
| O1 | C2 | C3 | H13 | 90.0° | 180.0° |
| O1 | C2 | C3 | H14 | 90.0° | 60.0° |
| O1 | C2 | C4 | H15 | 90.0° | 60.0° |
| O1 | C2 | C4 | H16 | 90.0° | 180.0° |
| O1 | C2 | C4 | H17 | 90.0° | 60.0° |
| C3 | C2 | C4 | H1 | 90.0° | 120.1° |
| C2 | C3 | H12 | H13 | 90.0° | 119.9° |
| C2 | C3 | H12 | H14 | 90.0° | 120.0° |
| C2 | C3 | H13 | H14 | 90.0° | 119.9° |
| C3 | C2 | C4 | H15 | 90.0° | 180.0° |
| C3 | C2 | C4 | H16 | 90.0° | 60.0° |
| C3 | C2 | C4 | H17 | 90.0° | 60.0° |
| C4 | C2 | C3 | H12 | 90.0° | 60.0° |
| C4 | C2 | C3 | H13 | 90.0° | 60.0° |
| C4 | C2 | C3 | H14 | 90.0° | 180.0° |
| C2 | C4 | H15 | H16 | 90.0° | 120.0° |
| C2 | C4 | H15 | H17 | 90.0° | 120.0° |
| C2 | C4 | H16 | H17 | 90.0° | 120.0° |
| H1 | C2 | C3 | H12 | 90.0° | 179.9° |
| H1 | C2 | C3 | H13 | 90.0° | 60.1° |
| H1 | C2 | C3 | H14 | 90.0° | 59.9° |
| H1 | C2 | C4 | H15 | 90.0° | 60.0° |
| H1 | C2 | C4 | H16 | 90.0° | 60.0° |
| H1 | C2 | C4 | H17 | 90.0° | 180.0° |
| H12 | C3 | H13 | H14 | 90.0° | 120.1° |
| H15 | C4 | H16 | H17 | 90.0° | 120.0° |
