SQZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C21 | C20 | sing | 1.36Å | 1.36Å | Aromatic |
| C21 | C22 | doub | 1.40Å | 1.36Å | Aromatic |
| C20 | C12 | doub | 1.40Å | 1.38Å | Aromatic |
| N4 | C22 | sing | 1.34Å | 1.32Å | Aromatic |
| N4 | C23 | doub | 1.30Å | 1.31Å | Aromatic |
| C22 | C10 | sing | 1.42Å | 1.47Å | Aromatic |
| C23 | C8 | sing | 1.41Å | 1.36Å | Aromatic |
| C19 | C18 | doub | 1.38Å | 1.37Å | Aromatic |
| C19 | C13 | sing | 1.40Å | 1.36Å | Aromatic |
| C18 | C17 | sing | 1.39Å | 1.35Å | Aromatic |
| C12 | C13 | sing | 1.48Å | 1.45Å | |
| C12 | C11 | sing | 1.39Å | 1.37Å | Aromatic |
| C13 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.40Å | 1.37Å | Aromatic |
| C10 | C9 | sing | 1.46Å | 1.37Å | Aromatic |
| C8 | C9 | doub | 1.40Å | 1.47Å | Aromatic |
| C8 | N2 | sing | 1.35Å | 1.30Å | Aromatic |
| C17 | O | sing | 1.35Å | 1.28Å | Aromatic |
| C17 | C15 | doub | 1.40Å | 1.43Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.37Å | Aromatic |
| O | C16 | sing | 1.34Å | 1.33Å | Aromatic |
| C9 | N | sing | 1.36Å | 1.30Å | Aromatic |
| C15 | N3 | sing | 1.36Å | 1.31Å | Aromatic |
| N2 | N1 | doub | 1.29Å | 1.36Å | Aromatic |
| C16 | N3 | doub | 1.30Å | 1.32Å | Aromatic |
| N | N1 | sing | 1.40Å | 1.37Å | Aromatic |
| N | C1 | sing | 1.46Å | 1.48Å | |
| C6 | C7 | doub | 1.38Å | 1.36Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.37Å | Aromatic |
| C7 | C2 | sing | 1.38Å | 1.36Å | Aromatic |
| F | C5 | sing | 1.35Å | 1.30Å | |
| C5 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.43Å | |
| C2 | C3 | doub | 1.38Å | 1.36Å | Aromatic |
| C1 | C | sing | 1.53Å | 1.51Å | |
| C4 | C3 | sing | 1.38Å | 1.35Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C | H6 | sing | 1.09Å | 1.10Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C23 | H9 | sing | 1.08Å | 1.08Å | |
| C21 | H10 | sing | 1.08Å | 1.08Å | |
| C20 | H11 | sing | 1.08Å | 1.08Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C19 | H13 | sing | 1.08Å | 1.08Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C21 | C22 | 121.2° | 120.2° |
| C21 | C20 | C12 | 120.1° | 120.9° |
| C20 | C21 | H10 | 119.4° | 120.0° |
| C21 | C20 | H11 | 119.9° | 119.5° |
| C21 | C22 | N4 | 119.5° | 120.8° |
| C21 | C22 | C10 | 119.1° | 119.2° |
| C22 | C21 | H10 | 119.4° | 119.9° |
| C20 | C12 | C13 | 117.4° | 119.9° |
| C20 | C12 | C11 | 120.9° | 120.3° |
| C12 | C20 | H11 | 120.0° | 119.5° |
| C22 | N4 | C23 | 124.2° | 123.1° |
| N4 | C22 | C10 | 121.3° | 119.9° |
| N4 | C23 | C8 | 119.9° | 122.0° |
| N4 | C23 | H9 | 120.1° | 119.0° |
| C22 | C10 | C11 | 117.8° | 119.9° |
| C22 | C10 | C9 | 115.6° | 118.3° |
| C23 | C8 | C9 | 119.8° | 118.8° |
| C23 | C8 | N2 | 134.0° | 133.7° |
| C8 | C23 | H9 | 120.0° | 119.0° |
| C18 | C19 | C13 | 120.9° | 120.4° |
| C19 | C18 | C17 | 120.3° | 120.0° |
| C18 | C19 | H13 | 119.6° | 119.8° |
| C19 | C18 | H14 | 119.8° | 120.0° |
| C19 | C13 | C12 | 121.7° | 119.9° |
| C19 | C13 | C14 | 120.4° | 120.2° |
| C13 | C19 | H13 | 119.6° | 119.8° |
| C18 | C17 | O | 128.3° | 133.8° |
| C18 | C17 | C15 | 120.0° | 120.0° |
| C17 | C18 | H14 | 119.9° | 120.0° |
| C13 | C12 | C11 | 121.2° | 119.8° |
| C12 | C13 | C14 | 117.6° | 119.9° |
| C12 | C11 | C10 | 120.7° | 119.5° |
| C12 | C11 | H12 | 119.6° | 120.3° |
| C13 | C14 | C15 | 119.6° | 119.6° |
| C13 | C14 | H15 | 120.2° | 120.2° |
| C11 | C10 | C9 | 126.6° | 121.9° |
| C10 | C11 | H12 | 119.6° | 120.2° |
| C10 | C9 | C8 | 119.2° | 118.0° |
| C10 | C9 | N | 133.8° | 135.6° |
| C9 | C8 | N2 | 106.2° | 107.6° |
| C8 | C9 | N | 106.8° | 106.5° |
| C8 | N2 | N1 | 109.5° | 110.2° |
| O | C17 | C15 | 111.7° | 106.2° |
| C17 | O | C16 | 105.3° | 108.2° |
| C17 | C15 | C14 | 118.7° | 119.8° |
| C17 | C15 | N3 | 102.1° | 106.5° |
| C14 | C15 | N3 | 139.1° | 133.7° |
| C15 | C14 | H15 | 120.2° | 120.2° |
| O | C16 | N3 | 110.4° | 110.3° |
| O | C16 | H16 | 124.8° | 124.8° |
| C9 | N | N1 | 108.9° | 106.5° |
| C9 | N | C1 | 135.8° | 126.7° |
| C15 | N3 | C16 | 110.5° | 108.8° |
| N2 | N1 | N | 108.5° | 109.2° |
| N3 | C16 | H16 | 124.8° | 124.9° |
| N1 | N | C1 | 115.3° | 126.7° |
| N | C1 | C2 | 118.5° | 109.5° |
| N | C1 | C | 114.8° | 109.5° |
| N | C1 | H5 | 103.3° | 109.5° |
| C7 | C6 | C5 | 118.3° | 120.0° |
| C6 | C7 | C2 | 120.8° | 120.0° |
| C7 | C6 | H3 | 120.8° | 120.0° |
| C6 | C7 | H4 | 119.6° | 120.0° |
| C6 | C5 | F | 120.3° | 120.1° |
| C6 | C5 | C4 | 119.7° | 120.0° |
| C5 | C6 | H3 | 120.9° | 120.0° |
| C7 | C2 | C1 | 119.7° | 119.9° |
| C7 | C2 | C3 | 121.7° | 120.1° |
| C2 | C7 | H4 | 119.6° | 120.0° |
| F | C5 | C4 | 120.0° | 120.0° |
| C5 | C4 | C3 | 121.9° | 120.0° |
| C5 | C4 | H1 | 119.0° | 120.0° |
| C1 | C2 | C3 | 118.6° | 120.0° |
| C2 | C1 | C | 110.9° | 109.4° |
| C2 | C1 | H5 | 103.8° | 109.5° |
| C2 | C3 | C4 | 117.5° | 120.0° |
| C2 | C3 | H2 | 121.2° | 120.0° |
| C | C1 | H5 | 103.1° | 109.4° |
| C1 | C | H6 | 109.5° | 109.5° |
| C1 | C | H7 | 109.5° | 109.4° |
| C1 | C | H8 | 109.5° | 109.5° |
| C3 | C4 | H1 | 119.1° | 120.0° |
| C4 | C3 | H2 | 121.3° | 120.0° |
| H6 | C | H7 | 109.5° | 109.5° |
| H6 | C | H8 | 109.5° | 109.5° |
| H7 | C | H8 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C21 | C22 | H10 | 180.0° | 179.9° |
| C21 | C20 | C12 | H11 | 180.0° | 180.0° |
| C20 | C21 | C22 | N4 | 178.9° | 179.9° |
| C20 | C21 | C22 | C10 | 1.8° | 0.1° |
| C21 | C20 | C12 | C13 | 176.3° | 180.0° |
| C21 | C20 | C12 | C11 | 3.8° | 0.0° |
| C22 | C21 | C20 | C12 | 3.7° | 0.1° |
| C21 | C22 | N4 | C10 | 179.2° | 180.0° |
| C21 | C22 | N4 | C23 | 179.8° | 180.0° |
| C21 | C22 | C10 | C11 | 0.1° | 0.0° |
| C21 | C22 | C10 | C9 | 179.8° | 180.0° |
| C22 | C21 | C20 | H11 | 176.3° | 180.0° |
| C20 | C12 | C13 | C19 | 29.6° | 179.7° |
| C20 | C12 | C13 | C11 | 172.5° | 180.0° |
| C20 | C12 | C13 | C14 | 143.3° | 0.0° |
| C20 | C12 | C11 | C10 | 2.0° | 0.0° |
| C12 | C20 | C21 | H10 | 176.3° | 179.9° |
| C20 | C12 | C11 | H12 | 178.0° | 180.0° |
| C22 | N4 | C23 | C8 | 1.4° | 0.0° |
| N4 | C22 | C10 | C11 | 179.4° | 179.9° |
| N4 | C22 | C10 | C9 | 0.6° | 0.0° |
| C22 | N4 | C23 | H9 | 178.7° | 179.9° |
| N4 | C22 | C21 | H10 | 1.1° | 0.0° |
| C23 | N4 | C22 | C10 | 0.5° | 0.0° |
| N4 | C23 | C8 | H9 | 180.0° | 179.9° |
| N4 | C23 | C8 | C9 | 2.2° | 0.1° |
| N4 | C23 | C8 | N2 | 179.9° | 180.0° |
| C22 | C10 | C11 | C12 | 0.2° | 0.0° |
| C22 | C10 | C11 | C9 | 179.9° | 180.0° |
| C22 | C10 | C9 | C8 | 1.4° | 0.0° |
| C22 | C10 | C9 | N | 177.0° | 180.0° |
| C10 | C22 | C21 | H10 | 178.2° | 180.0° |
| C22 | C10 | C11 | H12 | 179.8° | 180.0° |
| C23 | C8 | C9 | C10 | 2.3° | 0.0° |
| C23 | C8 | C9 | N2 | 178.4° | 179.9° |
| C23 | C8 | C9 | N | 179.0° | 179.9° |
| C23 | C8 | N2 | N1 | 179.4° | 179.9° |
| C18 | C19 | C13 | H13 | 180.0° | 180.0° |
| C19 | C18 | C17 | H14 | 180.0° | 180.0° |
| C18 | C19 | C13 | C12 | 176.9° | 180.0° |
| C18 | C19 | C13 | C14 | 4.1° | 0.3° |
| C19 | C18 | C17 | O | 179.6° | 180.0° |
| C19 | C18 | C17 | C15 | 1.1° | 0.0° |
| C13 | C19 | C18 | C17 | 2.4° | 0.0° |
| C19 | C13 | C12 | C14 | 172.9° | 179.7° |
| C19 | C13 | C12 | C11 | 157.9° | 0.3° |
| C19 | C13 | C14 | C15 | 4.6° | 0.5° |
| C13 | C19 | C18 | H14 | 177.6° | 180.0° |
| C19 | C13 | C14 | H15 | 175.4° | 179.7° |
| C18 | C17 | O | C15 | 178.6° | 180.0° |
| C18 | C17 | C15 | C14 | 1.6° | 0.2° |
| C18 | C17 | O | C16 | 179.8° | 180.0° |
| C18 | C17 | C15 | N3 | 179.5° | 180.0° |
| C17 | C18 | C19 | H13 | 177.6° | 180.0° |
| C13 | C12 | C11 | C10 | 174.3° | 180.0° |
| C12 | C13 | C14 | C15 | 177.6° | 179.8° |
| C13 | C12 | C20 | H11 | 3.7° | 0.0° |
| C13 | C12 | C11 | H12 | 5.8° | 0.0° |
| C12 | C13 | C19 | H13 | 3.1° | 0.0° |
| C12 | C13 | C14 | H15 | 2.4° | 0.0° |
| C11 | C12 | C13 | C14 | 29.2° | 180.0° |
| C12 | C11 | C10 | H12 | 180.0° | 180.0° |
| C12 | C11 | C10 | C9 | 179.7° | 180.0° |
| C11 | C12 | C20 | H11 | 176.2° | 180.0° |
| C13 | C14 | C15 | C17 | 3.3° | 0.4° |
| C13 | C14 | C15 | H15 | 180.0° | 179.8° |
| C13 | C14 | C15 | N3 | 178.3° | 179.8° |
| C14 | C13 | C19 | H13 | 175.8° | 179.8° |
| C11 | C10 | C9 | C8 | 178.5° | 180.0° |
| C11 | C10 | C9 | N | 2.9° | 0.0° |
| C10 | C9 | C8 | N | 176.7° | 180.0° |
| C10 | C9 | C8 | N2 | 179.3° | 180.0° |
| C10 | C9 | N | N1 | 178.8° | 180.0° |
| C10 | C9 | N | C1 | 0.4° | 0.2° |
| C9 | C10 | C11 | H12 | 0.3° | 0.0° |
| C9 | C8 | N2 | N1 | 1.3° | 0.0° |
| C8 | C9 | N | N1 | 2.8° | 0.0° |
| C8 | C9 | N | C1 | 176.4° | 179.7° |
| C9 | C8 | C23 | H9 | 177.8° | 180.0° |
| N2 | C8 | C9 | N | 2.6° | 0.0° |
| C8 | N2 | N1 | N | 0.3° | 0.1° |
| N2 | C8 | C23 | H9 | 0.1° | 0.1° |
| O | C17 | C15 | C14 | 179.7° | 179.8° |
| O | C17 | C15 | N3 | 0.8° | 0.0° |
| C17 | O | C16 | N3 | 1.9° | 0.0° |
| O | C17 | C18 | H14 | 0.4° | 0.0° |
| C17 | O | C16 | H16 | 178.1° | 180.0° |
| C17 | C15 | C14 | N3 | 178.4° | 179.8° |
| C15 | C17 | O | C16 | 1.6° | 0.0° |
| C17 | C15 | N3 | C16 | 0.4° | 0.0° |
| C15 | C17 | C18 | H14 | 178.9° | 180.0° |
| C17 | C15 | C14 | H15 | 176.8° | 179.8° |
| C14 | C15 | N3 | C16 | 178.1° | 179.8° |
| O | C16 | N3 | C15 | 1.5° | 0.0° |
| O | C16 | N3 | H16 | 180.0° | 180.0° |
| C9 | N | N1 | N2 | 2.1° | 0.1° |
| C9 | N | N1 | C1 | 179.4° | 179.8° |
| C9 | N | C1 | C2 | 58.5° | 140.5° |
| C9 | N | C1 | C | 167.1° | 99.6° |
| C9 | N | C1 | H5 | 55.6° | 20.4° |
| N3 | C15 | C14 | H15 | 1.7° | 0.0° |
| C15 | N3 | C16 | H16 | 178.5° | 180.0° |
| N2 | N1 | N | C1 | 177.3° | 179.7° |
| N1 | N | C1 | C2 | 122.4° | 39.3° |
| N1 | N | C1 | C | 12.0° | 80.7° |
| N1 | N | C1 | H5 | 123.5° | 159.3° |
| N | C1 | C2 | C7 | 36.4° | 120.0° |
| N | C1 | C2 | C | 136.0° | 120.0° |
| N | C1 | C2 | H5 | 113.8° | 120.0° |
| N | C1 | C2 | C3 | 144.5° | 60.2° |
| N | C1 | C | H5 | 111.6° | 120.0° |
| N | C1 | C | H6 | 180.0° | 60.0° |
| N | C1 | C | H7 | 60.0° | 60.0° |
| N | C1 | C | H8 | 60.0° | 180.0° |
| C7 | C6 | C5 | H3 | 180.0° | 179.9° |
| C6 | C7 | C2 | H4 | 180.0° | 180.0° |
| C7 | C6 | C5 | F | 179.9° | 179.9° |
| C7 | C6 | C5 | C4 | 1.8° | 0.2° |
| C6 | C7 | C2 | C1 | 179.7° | 179.9° |
| C6 | C7 | C2 | C3 | 0.6° | 0.3° |
| C5 | C6 | C7 | C2 | 0.6° | 0.1° |
| C6 | C5 | F | C4 | 178.1° | 179.7° |
| C6 | C5 | C4 | C3 | 3.0° | 0.3° |
| C6 | C5 | C4 | H1 | 177.0° | 179.8° |
| C5 | C6 | C7 | H4 | 179.4° | 179.9° |
| C7 | C2 | C1 | C3 | 179.2° | 179.8° |
| C7 | C2 | C1 | C | 99.7° | 120.0° |
| C7 | C2 | C3 | C4 | 1.7° | 0.2° |
| C7 | C2 | C3 | H2 | 178.3° | 179.7° |
| C2 | C7 | C6 | H3 | 179.4° | 179.9° |
| C7 | C2 | C1 | H5 | 150.2° | 0.1° |
| F | C5 | C4 | C3 | 178.9° | 180.0° |
| F | C5 | C4 | H1 | 1.1° | 0.1° |
| F | C5 | C6 | H3 | 0.1° | 0.1° |
| C5 | C4 | C3 | C2 | 2.9° | 0.1° |
| C5 | C4 | C3 | H1 | 180.0° | 179.9° |
| C5 | C4 | C3 | H2 | 177.1° | 180.0° |
| C4 | C5 | C6 | H3 | 178.2° | 179.7° |
| C2 | C1 | C | H5 | 110.6° | 120.0° |
| C1 | C2 | C3 | C4 | 179.1° | 180.0° |
| C1 | C2 | C3 | H2 | 0.8° | 0.0° |
| C1 | C2 | C7 | H4 | 0.3° | 0.1° |
| C2 | C1 | C | H6 | 42.2° | 180.0° |
| C2 | C1 | C | H7 | 162.2° | 60.0° |
| C2 | C1 | C | H8 | 77.8° | 60.0° |
| C3 | C2 | C1 | C | 79.5° | 59.8° |
| C2 | C3 | C4 | H2 | 180.0° | 180.0° |
| C2 | C3 | C4 | H1 | 177.1° | 179.9° |
| C3 | C2 | C7 | H4 | 179.4° | 179.7° |
| C3 | C2 | C1 | H5 | 30.6° | 179.7° |
| C1 | C | H6 | H7 | 120.0° | 120.0° |
| C1 | C | H6 | H8 | 120.0° | 120.0° |
| C1 | C | H7 | H8 | 120.0° | 120.0° |
| H1 | C4 | C3 | H2 | 2.9° | 0.1° |
| H3 | C6 | C7 | H4 | 0.6° | 0.0° |
| H5 | C1 | C | H6 | 68.4° | 60.0° |
| H5 | C1 | C | H7 | 51.6° | 180.0° |
| H5 | C1 | C | H8 | 171.6° | 60.0° |
| H6 | C | H7 | H8 | 120.0° | 120.0° |
| H10 | C21 | C20 | H11 | 3.7° | 0.1° |
| H13 | C19 | C18 | H14 | 2.4° | 0.0° |
