UZQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O19 | C15 | doub | 1.21Å | 1.24Å | |
| F29 | C28 | sing | 1.35Å | 1.33Å | |
| N14 | C15 | sing | 1.35Å | 1.31Å | |
| N14 | C3 | sing | 1.40Å | 1.34Å | |
| C15 | C16 | sing | 1.51Å | 1.52Å | |
| C27 | C28 | doub | 1.38Å | 1.39Å | Aromatic |
| C27 | C26 | sing | 1.38Å | 1.37Å | Aromatic |
| C28 | C23 | sing | 1.40Å | 1.40Å | Aromatic |
| O8 | C7 | doub | 1.22Å | 1.22Å | |
| C4 | C3 | doub | 1.38Å | 1.42Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.41Å | Aromatic |
| C3 | C2 | sing | 1.40Å | 1.39Å | Aromatic |
| C26 | C25 | doub | 1.38Å | 1.40Å | Aromatic |
| C16 | C17 | sing | 1.53Å | 1.52Å | |
| C23 | C21 | sing | 1.48Å | 1.53Å | |
| C23 | C24 | doub | 1.40Å | 1.37Å | Aromatic |
| C7 | C5 | sing | 1.48Å | 1.52Å | |
| C7 | N9 | sing | 1.35Å | 1.36Å | |
| C21 | O22 | doub | 1.22Å | 1.23Å | |
| C21 | N18 | sing | 1.35Å | 1.33Å | |
| C5 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| C2 | N18 | sing | 1.40Å | 1.34Å | |
| C2 | C1 | doub | 1.39Å | 1.40Å | Aromatic |
| N18 | C17 | sing | 1.46Å | 1.48Å | |
| C17 | C20 | sing | 1.53Å | 1.53Å | |
| C13 | C12 | sing | 1.53Å | 1.49Å | |
| C25 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | N9 | sing | 1.47Å | 1.48Å | |
| C10 | C11 | sing | 1.53Å | 1.51Å | |
| C6 | C1 | sing | 1.38Å | 1.43Å | Aromatic |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C20 | H9 | sing | 1.09Å | 1.10Å | |
| C20 | H10 | sing | 1.09Å | 1.10Å | |
| C20 | H11 | sing | 1.09Å | 1.10Å | |
| C24 | H12 | sing | 1.08Å | 1.08Å | |
| C26 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | H14 | sing | 1.09Å | 1.10Å | |
| C12 | H15 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| N9 | H18 | sing | 0.97Å | 1.00Å | |
| C1 | H19 | sing | 1.08Å | 1.08Å | |
| N14 | H20 | sing | 0.97Å | 1.00Å | |
| C16 | H21 | sing | 1.09Å | 1.10Å | |
| C16 | H22 | sing | 1.09Å | 1.10Å | |
| C25 | H23 | sing | 1.08Å | 1.08Å | |
| C27 | H24 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O19 | C15 | N14 | 117.9° | 119.8° |
| O19 | C15 | C16 | 122.9° | 119.9° |
| F29 | C28 | C27 | 116.9° | 120.1° |
| F29 | C28 | C23 | 119.8° | 120.1° |
| C15 | N14 | C3 | 123.3° | 120.4° |
| N14 | C15 | C16 | 119.1° | 120.4° |
| C15 | N14 | H20 | 118.4° | 119.8° |
| N14 | C3 | C4 | 115.8° | 120.7° |
| N14 | C3 | C2 | 122.6° | 119.2° |
| C3 | N14 | H20 | 118.4° | 119.8° |
| C15 | C16 | C17 | 110.8° | 110.1° |
| C15 | C16 | H21 | 109.1° | 109.4° |
| C15 | C16 | H22 | 109.1° | 109.3° |
| C28 | C27 | C26 | 118.4° | 120.1° |
| C27 | C28 | C23 | 123.3° | 119.8° |
| C28 | C27 | H24 | 120.8° | 120.0° |
| C27 | C26 | C25 | 117.6° | 120.3° |
| C27 | C26 | H13 | 121.2° | 119.9° |
| C26 | C27 | H24 | 120.8° | 119.9° |
| C28 | C23 | C21 | 122.6° | 120.2° |
| C28 | C23 | C24 | 118.8° | 119.7° |
| O8 | C7 | C5 | 116.0° | 120.0° |
| O8 | C7 | N9 | 123.2° | 120.0° |
| C3 | C4 | C5 | 120.1° | 119.7° |
| C4 | C3 | C2 | 121.6° | 120.1° |
| C3 | C4 | H1 | 119.9° | 120.2° |
| C4 | C5 | C7 | 118.7° | 120.0° |
| C4 | C5 | C6 | 118.1° | 119.9° |
| C5 | C4 | H1 | 119.9° | 120.1° |
| C3 | C2 | N18 | 123.4° | 119.4° |
| C3 | C2 | C1 | 118.7° | 120.1° |
| C26 | C25 | C24 | 124.4° | 120.2° |
| C25 | C26 | H13 | 121.2° | 119.8° |
| C26 | C25 | H23 | 117.8° | 119.9° |
| C16 | C17 | N18 | 111.9° | 109.9° |
| C16 | C17 | C20 | 107.0° | 109.4° |
| C16 | C17 | H8 | 110.4° | 109.4° |
| C17 | C16 | H21 | 109.1° | 109.4° |
| C17 | C16 | H22 | 109.2° | 109.3° |
| C21 | C23 | C24 | 118.5° | 120.2° |
| C23 | C21 | O22 | 117.2° | 120.0° |
| C23 | C21 | N18 | 118.8° | 120.0° |
| C23 | C24 | C25 | 117.3° | 119.9° |
| C23 | C24 | H12 | 121.3° | 120.1° |
| C5 | C7 | N9 | 118.2° | 120.0° |
| C7 | C5 | C6 | 123.1° | 120.1° |
| C7 | N9 | C10 | 125.4° | 120.0° |
| C7 | N9 | H18 | 117.3° | 120.0° |
| O22 | C21 | N18 | 123.1° | 120.0° |
| C21 | N18 | C2 | 120.5° | 120.6° |
| C21 | N18 | C17 | 117.2° | 120.6° |
| C5 | C6 | C1 | 121.1° | 120.1° |
| C5 | C6 | H2 | 119.4° | 119.9° |
| N18 | C2 | C1 | 117.9° | 120.5° |
| C2 | N18 | C17 | 121.4° | 118.8° |
| C2 | C1 | C6 | 120.4° | 120.1° |
| C2 | C1 | H19 | 119.8° | 119.9° |
| N18 | C17 | C20 | 106.0° | 109.4° |
| N18 | C17 | H8 | 111.0° | 109.3° |
| C20 | C17 | H8 | 110.3° | 109.4° |
| C17 | C20 | H9 | 109.5° | 109.5° |
| C17 | C20 | H10 | 109.5° | 109.5° |
| C17 | C20 | H11 | 109.4° | 109.5° |
| C13 | C12 | C11 | 111.6° | 109.5° |
| C12 | C13 | H5 | 109.5° | 109.5° |
| C12 | C13 | H6 | 109.5° | 109.5° |
| C12 | C13 | H7 | 109.5° | 109.5° |
| C13 | C12 | H14 | 109.0° | 109.5° |
| C13 | C12 | H15 | 109.0° | 109.5° |
| C25 | C24 | H12 | 121.3° | 120.0° |
| C24 | C25 | H23 | 117.8° | 120.0° |
| N9 | C10 | C11 | 108.7° | 109.5° |
| N9 | C10 | H3 | 109.7° | 109.4° |
| N9 | C10 | H4 | 109.6° | 109.5° |
| C10 | N9 | H18 | 117.3° | 120.0° |
| C10 | C11 | C12 | 112.8° | 109.5° |
| C11 | C10 | H3 | 109.7° | 109.4° |
| C11 | C10 | H4 | 109.7° | 109.5° |
| C10 | C11 | H16 | 108.6° | 109.5° |
| C10 | C11 | H17 | 108.6° | 109.5° |
| C1 | C6 | H2 | 119.5° | 120.0° |
| C6 | C1 | H19 | 119.8° | 120.0° |
| C11 | C12 | H14 | 108.9° | 109.5° |
| C11 | C12 | H15 | 108.9° | 109.5° |
| C12 | C11 | H16 | 108.6° | 109.5° |
| C12 | C11 | H17 | 108.6° | 109.5° |
| H3 | C10 | H4 | 109.5° | 109.5° |
| H5 | C13 | H6 | 109.5° | 109.5° |
| H5 | C13 | H7 | 109.5° | 109.5° |
| H6 | C13 | H7 | 109.5° | 109.4° |
| H9 | C20 | H10 | 109.5° | 109.5° |
| H9 | C20 | H11 | 109.5° | 109.5° |
| H10 | C20 | H11 | 109.5° | 109.4° |
| H14 | C12 | H15 | 109.5° | 109.4° |
| H16 | C11 | H17 | 109.5° | 109.4° |
| H21 | C16 | H22 | 109.5° | 109.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O19 | C15 | N14 | C16 | 179.1° | 180.0° |
| O19 | C15 | N14 | C3 | 176.4° | 175.5° |
| O19 | C15 | C16 | C17 | 106.1° | 104.5° |
| O19 | C15 | N14 | H20 | 3.5° | 4.6° |
| O19 | C15 | C16 | H21 | 133.7° | 135.3° |
| O19 | C15 | C16 | H22 | 14.1° | 15.7° |
| F29 | C28 | C27 | C23 | 179.3° | 180.0° |
| F29 | C28 | C27 | C26 | 179.2° | 179.8° |
| F29 | C28 | C23 | C21 | 0.6° | 0.0° |
| F29 | C28 | C23 | C24 | 179.1° | 180.0° |
| F29 | C28 | C27 | H24 | 0.8° | 0.0° |
| C15 | N14 | C3 | H20 | 180.0° | 179.9° |
| C15 | N14 | C3 | C4 | 135.3° | 132.3° |
| C15 | N14 | C3 | C2 | 45.4° | 49.4° |
| N14 | C15 | C16 | C17 | 73.0° | 75.5° |
| N14 | C15 | C16 | H21 | 47.2° | 44.8° |
| N14 | C15 | C16 | H22 | 166.8° | 164.4° |
| C3 | N14 | C15 | C16 | 2.7° | 4.5° |
| N14 | C3 | C4 | C2 | 179.3° | 178.3° |
| N14 | C3 | C4 | C5 | 179.1° | 177.4° |
| N14 | C3 | C2 | N18 | 0.3° | 3.3° |
| N14 | C3 | C2 | C1 | 179.5° | 177.0° |
| N14 | C3 | C4 | H1 | 0.9° | 2.9° |
| C15 | C16 | C17 | H21 | 120.2° | 120.3° |
| C15 | C16 | C17 | H22 | 120.2° | 120.1° |
| C15 | C16 | C17 | N18 | 53.2° | 43.8° |
| C15 | C16 | C17 | C20 | 168.9° | 163.9° |
| C15 | C16 | C17 | H8 | 71.0° | 76.3° |
| C16 | C15 | N14 | H20 | 177.3° | 175.4° |
| C15 | C16 | H21 | H22 | 119.3° | 119.6° |
| C28 | C27 | C26 | H24 | 180.0° | 179.8° |
| C28 | C27 | C26 | C25 | 0.5° | 0.2° |
| C27 | C28 | C23 | C21 | 179.9° | 180.0° |
| C27 | C28 | C23 | C24 | 0.2° | 0.0° |
| C28 | C27 | C26 | H13 | 179.5° | 179.7° |
| C26 | C27 | C28 | C23 | 0.1° | 0.2° |
| C27 | C26 | C25 | H13 | 180.0° | 179.9° |
| C27 | C26 | C25 | C24 | 1.1° | 0.0° |
| C27 | C26 | C25 | H23 | 178.9° | 180.0° |
| C28 | C23 | C21 | C24 | 179.7° | 180.0° |
| C28 | C23 | C21 | O22 | 117.8° | 43.6° |
| C28 | C23 | C21 | N18 | 72.6° | 136.4° |
| C28 | C23 | C24 | C25 | 0.4° | 0.2° |
| C28 | C23 | C24 | H12 | 179.6° | 180.0° |
| C23 | C28 | C27 | H24 | 179.9° | 180.0° |
| O8 | C7 | C5 | C4 | 16.6° | 0.0° |
| O8 | C7 | C5 | N9 | 162.4° | 180.0° |
| O8 | C7 | C5 | C6 | 159.9° | 179.9° |
| O8 | C7 | N9 | C10 | 15.1° | 0.1° |
| O8 | C7 | N9 | H18 | 164.9° | 180.0° |
| C3 | C4 | C5 | H1 | 180.0° | 179.7° |
| C3 | C4 | C5 | C7 | 176.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.6° | 0.1° |
| C4 | C3 | C2 | N18 | 179.0° | 178.3° |
| C4 | C3 | C2 | C1 | 0.2° | 1.3° |
| C4 | C3 | N14 | H20 | 44.7° | 47.6° |
| C5 | C4 | C3 | C2 | 0.3° | 0.9° |
| C4 | C5 | C7 | C6 | 176.5° | 179.9° |
| C4 | C5 | C7 | N9 | 179.0° | 179.9° |
| C4 | C5 | C6 | C1 | 0.6° | 0.6° |
| C4 | C5 | C6 | H2 | 179.4° | 179.4° |
| C3 | C2 | N18 | C21 | 108.8° | 108.3° |
| C3 | C2 | N18 | C1 | 179.2° | 179.7° |
| C3 | C2 | N18 | C17 | 60.1° | 71.7° |
| C3 | C2 | C1 | C6 | 0.3° | 0.8° |
| C2 | C3 | C4 | H1 | 179.7° | 178.8° |
| C3 | C2 | C1 | H19 | 179.7° | 179.1° |
| C2 | C3 | N14 | H20 | 134.6° | 130.7° |
| C26 | C25 | C24 | C23 | 1.1° | 0.3° |
| C26 | C25 | C24 | H23 | 180.0° | 180.0° |
| C26 | C25 | C24 | H12 | 178.9° | 180.0° |
| C25 | C26 | C27 | H24 | 179.5° | 180.0° |
| C16 | C17 | N18 | C21 | 144.4° | 137.5° |
| C16 | C17 | N18 | C2 | 24.8° | 42.5° |
| C16 | C17 | N18 | C20 | 116.3° | 120.1° |
| C16 | C17 | N18 | H8 | 123.9° | 120.1° |
| C16 | C17 | C20 | H8 | 120.1° | 119.8° |
| C16 | C17 | C20 | H9 | 180.0° | 59.9° |
| C16 | C17 | C20 | H10 | 60.0° | 179.8° |
| C16 | C17 | C20 | H11 | 60.0° | 60.2° |
| C17 | C16 | H21 | H22 | 119.4° | 119.7° |
| C23 | C21 | O22 | N18 | 169.1° | 180.0° |
| C23 | C21 | N18 | C2 | 8.8° | 5.2° |
| C23 | C21 | N18 | C17 | 178.1° | 174.8° |
| C21 | C23 | C24 | C25 | 179.3° | 179.8° |
| C21 | C23 | C24 | H12 | 0.7° | 0.0° |
| C24 | C23 | C21 | O22 | 61.9° | 136.4° |
| C24 | C23 | C21 | N18 | 107.7° | 43.6° |
| C23 | C24 | C25 | H12 | 180.0° | 179.8° |
| C23 | C24 | C25 | H23 | 178.9° | 179.7° |
| C5 | C7 | N9 | C10 | 176.1° | 180.0° |
| C7 | C5 | C6 | C1 | 175.9° | 179.5° |
| C7 | C5 | C4 | H1 | 4.0° | 0.4° |
| C7 | C5 | C6 | H2 | 4.1° | 0.5° |
| C5 | C7 | N9 | H18 | 3.9° | 0.1° |
| N9 | C7 | C5 | C6 | 2.5° | 0.0° |
| C7 | N9 | C10 | H18 | 180.0° | 179.9° |
| C7 | N9 | C10 | C11 | 80.2° | 179.9° |
| C7 | N9 | C10 | H3 | 159.9° | 60.0° |
| C7 | N9 | C10 | H4 | 39.7° | 60.0° |
| O22 | C21 | N18 | C2 | 177.8° | 174.8° |
| O22 | C21 | N18 | C17 | 12.9° | 5.2° |
| C21 | N18 | C2 | C17 | 168.9° | 180.0° |
| C21 | N18 | C2 | C1 | 70.4° | 72.0° |
| C21 | N18 | C17 | C20 | 99.3° | 102.4° |
| C21 | N18 | C17 | H8 | 20.5° | 17.4° |
| C5 | C6 | C1 | C2 | 0.1° | 0.1° |
| C5 | C6 | C1 | H2 | 180.0° | 180.0° |
| C6 | C5 | C4 | H1 | 179.4° | 179.7° |
| C5 | C6 | C1 | H19 | 179.9° | 179.9° |
| C2 | N18 | C17 | C20 | 91.5° | 77.6° |
| N18 | C2 | C1 | C6 | 179.0° | 178.8° |
| C2 | N18 | C17 | H8 | 148.7° | 162.6° |
| N18 | C2 | C1 | H19 | 1.0° | 1.2° |
| C1 | C2 | N18 | C17 | 120.8° | 108.0° |
| C2 | C1 | C6 | H19 | 180.0° | 179.9° |
| C2 | C1 | C6 | H2 | 179.8° | 179.9° |
| N18 | C17 | C20 | H8 | 120.3° | 119.7° |
| N18 | C17 | C20 | H9 | 60.4° | 179.7° |
| N18 | C17 | C20 | H10 | 59.6° | 59.7° |
| N18 | C17 | C20 | H11 | 179.5° | 60.3° |
| N18 | C17 | C16 | H21 | 67.0° | 76.5° |
| N18 | C17 | C16 | H22 | 173.4° | 163.9° |
| C17 | C20 | H9 | H10 | 120.0° | 120.0° |
| C17 | C20 | H9 | H11 | 120.0° | 120.0° |
| C17 | C20 | H10 | H11 | 120.0° | 120.0° |
| C20 | C17 | C16 | H21 | 48.7° | 43.7° |
| C20 | C17 | C16 | H22 | 70.9° | 76.0° |
| C13 | C12 | C11 | C10 | 89.2° | 180.0° |
| C13 | C12 | C11 | H14 | 120.3° | 120.1° |
| C13 | C12 | C11 | H15 | 120.3° | 120.0° |
| C12 | C13 | H5 | H6 | 120.0° | 120.0° |
| C12 | C13 | H5 | H7 | 120.0° | 120.0° |
| C12 | C13 | H6 | H7 | 120.0° | 119.9° |
| C13 | C12 | H14 | H15 | 119.0° | 120.0° |
| C13 | C12 | C11 | H16 | 31.3° | 60.0° |
| C13 | C12 | C11 | H17 | 150.3° | 59.9° |
| C24 | C25 | C26 | H13 | 178.9° | 179.9° |
| N9 | C10 | C11 | H3 | 119.9° | 120.0° |
| N9 | C10 | C11 | H4 | 119.9° | 120.0° |
| N9 | C10 | C11 | C12 | 168.4° | 180.0° |
| N9 | C10 | H3 | H4 | 120.3° | 120.0° |
| N9 | C10 | C11 | H16 | 71.1° | 59.9° |
| N9 | C10 | C11 | H17 | 47.9° | 60.0° |
| C10 | C11 | C12 | H16 | 120.5° | 120.1° |
| C10 | C11 | C12 | H17 | 120.5° | 120.0° |
| C11 | C10 | H3 | H4 | 120.4° | 120.0° |
| C10 | C11 | C12 | H14 | 31.2° | 60.0° |
| C10 | C11 | C12 | H15 | 150.5° | 59.9° |
| C10 | C11 | H16 | H17 | 118.5° | 120.0° |
| C11 | C10 | N9 | H18 | 99.8° | 0.0° |
| C12 | C11 | C10 | H3 | 48.5° | 60.0° |
| C12 | C11 | C10 | H4 | 71.7° | 60.0° |
| C11 | C12 | C13 | H5 | 180.0° | 60.0° |
| C11 | C12 | C13 | H6 | 60.0° | 179.9° |
| C11 | C12 | C13 | H7 | 60.0° | 60.0° |
| C11 | C12 | H14 | H15 | 119.0° | 119.9° |
| C12 | C11 | H16 | H17 | 118.5° | 120.0° |
| H2 | C6 | C1 | H19 | 0.2° | 0.1° |
| H3 | C10 | C11 | H16 | 169.0° | 60.0° |
| H3 | C10 | C11 | H17 | 72.0° | 180.0° |
| H3 | C10 | N9 | H18 | 20.1° | 119.9° |
| H4 | C10 | C11 | H16 | 48.7° | 180.0° |
| H4 | C10 | C11 | H17 | 167.7° | 60.0° |
| H4 | C10 | N9 | H18 | 140.3° | 120.1° |
| H5 | C13 | H6 | H7 | 120.0° | 120.0° |
| H5 | C13 | C12 | H14 | 59.7° | 180.0° |
| H5 | C13 | C12 | H15 | 59.7° | 60.0° |
| H6 | C13 | C12 | H14 | 60.3° | 59.9° |
| H6 | C13 | C12 | H15 | 179.7° | 60.0° |
| H7 | C13 | C12 | H14 | 179.7° | 60.0° |
| H7 | C13 | C12 | H15 | 60.3° | 180.0° |
| H8 | C17 | C20 | H9 | 59.9° | 60.0° |
| H8 | C17 | C20 | H10 | 179.8° | 60.0° |
| H8 | C17 | C20 | H11 | 60.2° | 179.9° |
| H8 | C17 | C16 | H21 | 168.8° | 163.5° |
| H8 | C17 | C16 | H22 | 49.2° | 43.8° |
| H9 | C20 | H10 | H11 | 120.0° | 120.1° |
| H12 | C24 | C25 | H23 | 1.1° | 0.0° |
| H13 | C26 | C25 | H23 | 1.1° | 0.1° |
| H13 | C26 | C27 | H24 | 0.5° | 0.1° |
| H14 | C12 | C11 | H16 | 151.7° | 60.1° |
| H14 | C12 | C11 | H17 | 89.3° | 180.0° |
| H15 | C12 | C11 | H16 | 89.0° | 180.0° |
| H15 | C12 | C11 | H17 | 30.0° | 60.1° |
