UWZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F | C16 | sing | 1.40Å | 1.34Å | |
| O3 | C17 | doub | 1.21Å | 1.22Å | |
| C19 | N3 | sing | 1.47Å | 1.48Å | |
| C16 | O2 | sing | 1.43Å | 1.40Å | |
| C16 | F1 | sing | 1.40Å | 1.35Å | |
| C17 | N3 | sing | 1.35Å | 1.39Å | |
| C17 | C18 | sing | 1.51Å | 1.52Å | |
| O2 | C12 | sing | 1.36Å | 1.36Å | |
| C18 | N4 | sing | 1.46Å | 1.48Å | |
| C15 | N4 | sing | 1.47Å | 1.46Å | |
| C15 | C13 | sing | 1.51Å | 1.51Å | |
| C12 | C13 | doub | 1.39Å | 1.37Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| N4 | C4 | sing | 1.35Å | 1.38Å | |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | O1 | doub | 1.22Å | 1.21Å | |
| C4 | C2 | sing | 1.48Å | 1.48Å | |
| C14 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | N1 | sing | 1.34Å | 1.34Å | Aromatic |
| C1 | N | sing | 1.35Å | 1.34Å | Aromatic |
| N1 | C | doub | 1.31Å | 1.34Å | Aromatic |
| N | C | sing | 1.37Å | 1.34Å | Aromatic |
| C | C3 | sing | 1.48Å | 1.47Å | |
| C5 | N2 | sing | 1.47Å | 1.47Å | |
| C5 | C6 | sing | 1.55Å | 1.53Å | |
| C3 | N2 | sing | 1.35Å | 1.38Å | |
| C3 | O | doub | 1.22Å | 1.21Å | |
| N2 | C8 | sing | 1.47Å | 1.46Å | |
| C6 | C7 | sing | 1.55Å | 1.51Å | |
| C7 | C8 | sing | 1.54Å | 1.52Å | |
| C16 | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H3 | sing | 1.08Å | 1.08Å | |
| C14 | H4 | sing | 1.08Å | 1.08Å | |
| C9 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C18 | H8 | sing | 1.09Å | 1.10Å | |
| C18 | H9 | sing | 1.09Å | 1.10Å | |
| N3 | H10 | sing | 0.97Å | 1.00Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H14 | sing | 1.08Å | 1.08Å | |
| N | H15 | sing | 0.97Å | 1.00Å | |
| C8 | H17 | sing | 1.09Å | 1.10Å | |
| C8 | H18 | sing | 1.09Å | 1.10Å | |
| C7 | H19 | sing | 1.09Å | 1.10Å | |
| C7 | H20 | sing | 1.09Å | 1.10Å | |
| C6 | H21 | sing | 1.09Å | 1.10Å | |
| C6 | H22 | sing | 1.09Å | 1.10Å | |
| C5 | H23 | sing | 1.09Å | 1.10Å | |
| C5 | H24 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F | C16 | O2 | 108.1° | 109.4° |
| F | C16 | F1 | 110.8° | 109.5° |
| F | C16 | H1 | 110.3° | 109.5° |
| O3 | C17 | N3 | 121.2° | 120.1° |
| O3 | C17 | C18 | 121.0° | 119.9° |
| C19 | N3 | C17 | 120.6° | 120.0° |
| C19 | N3 | H10 | 119.7° | 120.0° |
| N3 | C19 | H11 | 109.5° | 109.5° |
| N3 | C19 | H12 | 109.5° | 109.4° |
| N3 | C19 | H13 | 109.5° | 109.4° |
| O2 | C16 | F1 | 108.2° | 109.5° |
| C16 | O2 | C12 | 124.4° | 117.0° |
| O2 | C16 | H1 | 109.4° | 109.4° |
| F1 | C16 | H1 | 110.1° | 109.5° |
| N3 | C17 | C18 | 117.7° | 120.0° |
| C17 | N3 | H10 | 119.7° | 120.0° |
| C17 | C18 | N4 | 111.5° | 109.5° |
| C17 | C18 | H8 | 109.0° | 109.5° |
| C17 | C18 | H9 | 109.0° | 109.4° |
| O2 | C12 | C13 | 115.9° | 120.1° |
| O2 | C12 | C11 | 124.1° | 120.1° |
| C18 | N4 | C15 | 110.7° | 120.0° |
| C18 | N4 | C4 | 127.5° | 120.0° |
| N4 | C18 | H8 | 109.0° | 109.5° |
| N4 | C18 | H9 | 109.0° | 109.5° |
| N4 | C15 | C13 | 117.2° | 109.5° |
| C15 | N4 | C4 | 121.7° | 120.0° |
| N4 | C15 | H6 | 107.5° | 109.4° |
| N4 | C15 | H7 | 107.5° | 109.5° |
| C15 | C13 | C12 | 115.3° | 120.0° |
| C15 | C13 | C14 | 123.9° | 120.0° |
| C13 | C15 | H6 | 107.5° | 109.5° |
| C13 | C15 | H7 | 107.5° | 109.5° |
| C13 | C12 | C11 | 120.0° | 119.8° |
| C12 | C13 | C14 | 120.7° | 120.0° |
| C12 | C11 | C10 | 119.7° | 120.0° |
| C12 | C11 | H2 | 120.2° | 120.0° |
| N4 | C4 | O1 | 117.6° | 120.0° |
| N4 | C4 | C2 | 123.8° | 120.0° |
| C13 | C14 | C9 | 119.6° | 120.0° |
| C13 | C14 | H4 | 120.2° | 120.0° |
| C11 | C10 | C9 | 120.1° | 120.0° |
| C10 | C11 | H2 | 120.2° | 120.0° |
| C11 | C10 | H3 | 119.9° | 120.0° |
| O1 | C4 | C2 | 118.6° | 120.0° |
| C4 | C2 | C1 | 126.1° | 126.1° |
| C4 | C2 | N1 | 125.1° | 126.1° |
| C14 | C9 | C10 | 119.9° | 120.1° |
| C9 | C14 | H4 | 120.2° | 120.0° |
| C14 | C9 | H5 | 120.1° | 119.9° |
| C9 | C10 | H3 | 119.9° | 120.0° |
| C10 | C9 | H5 | 120.0° | 119.9° |
| C1 | C2 | N1 | 108.8° | 107.7° |
| C2 | C1 | N | 107.4° | 106.8° |
| C2 | C1 | H14 | 126.3° | 126.6° |
| C2 | N1 | C | 105.7° | 109.0° |
| C1 | N | C | 106.8° | 107.6° |
| N | C1 | H14 | 126.3° | 126.5° |
| C1 | N | H15 | 126.6° | 126.2° |
| N1 | C | N | 111.3° | 108.8° |
| N1 | C | C3 | 125.9° | 125.6° |
| N | C | C3 | 122.8° | 125.6° |
| C | N | H15 | 126.6° | 126.2° |
| C | C3 | N2 | 121.0° | 120.0° |
| C | C3 | O | 118.8° | 120.0° |
| N2 | C5 | C6 | 105.0° | 104.7° |
| C5 | N2 | C3 | 126.7° | 125.7° |
| C5 | N2 | C8 | 109.4° | 108.7° |
| N2 | C5 | H23 | 110.6° | 110.3° |
| N2 | C5 | H24 | 110.6° | 110.3° |
| C5 | C6 | C7 | 103.0° | 101.5° |
| C5 | C6 | H21 | 111.1° | 111.2° |
| C5 | C6 | H22 | 111.1° | 110.9° |
| C6 | C5 | H23 | 110.6° | 110.5° |
| C6 | C5 | H24 | 110.6° | 110.4° |
| N2 | C3 | O | 120.2° | 120.0° |
| C3 | N2 | C8 | 123.9° | 125.6° |
| N2 | C8 | C7 | 104.4° | 107.3° |
| N2 | C8 | H17 | 110.7° | 109.9° |
| N2 | C8 | H18 | 110.7° | 109.9° |
| C6 | C7 | C8 | 102.2° | 103.0° |
| C6 | C7 | H19 | 111.3° | 110.8° |
| C6 | C7 | H20 | 111.2° | 110.9° |
| C7 | C6 | H21 | 111.0° | 111.0° |
| C7 | C6 | H22 | 111.0° | 111.0° |
| C7 | C8 | H17 | 110.7° | 109.9° |
| C7 | C8 | H18 | 110.7° | 110.0° |
| C8 | C7 | H19 | 111.2° | 110.7° |
| C8 | C7 | H20 | 111.3° | 110.7° |
| H6 | C15 | H7 | 109.5° | 109.5° |
| H8 | C18 | H9 | 109.5° | 109.4° |
| H11 | C19 | H12 | 109.5° | 109.5° |
| H11 | C19 | H13 | 109.5° | 109.5° |
| H12 | C19 | H13 | 109.5° | 109.4° |
| H17 | C8 | H18 | 109.5° | 109.9° |
| H19 | C7 | H20 | 109.5° | 110.6° |
| H21 | C6 | H22 | 109.5° | 110.9° |
| H23 | C5 | H24 | 109.5° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F | C16 | O2 | F1 | 120.0° | 120.0° |
| F | C16 | O2 | H1 | 120.1° | 120.0° |
| F | C16 | F1 | H1 | 122.2° | 120.0° |
| F | C16 | O2 | C12 | 69.4° | 55.7° |
| O3 | C17 | N3 | C19 | 10.8° | 4.5° |
| O3 | C17 | N3 | C18 | 176.1° | 179.9° |
| O3 | C17 | C18 | N4 | 168.8° | 0.1° |
| O3 | C17 | C18 | H8 | 70.9° | 120.2° |
| O3 | C17 | C18 | H9 | 48.5° | 119.9° |
| O3 | C17 | N3 | H10 | 169.1° | 175.4° |
| C19 | N3 | C17 | H10 | 180.0° | 180.0° |
| C19 | N3 | C17 | C18 | 165.2° | 175.4° |
| N3 | C19 | H11 | H12 | 120.0° | 120.0° |
| N3 | C19 | H11 | H13 | 120.0° | 120.0° |
| N3 | C19 | H12 | H13 | 120.0° | 119.9° |
| O2 | C16 | F1 | H1 | 119.5° | 120.0° |
| C16 | O2 | C12 | C13 | 167.1° | 174.8° |
| C16 | O2 | C12 | C11 | 13.3° | 5.5° |
| F1 | C16 | O2 | C12 | 50.5° | 64.3° |
| N3 | C17 | C18 | N4 | 15.1° | 179.8° |
| N3 | C17 | C18 | H8 | 105.2° | 59.8° |
| N3 | C17 | C18 | H9 | 135.4° | 60.2° |
| C17 | N3 | C19 | H11 | 180.0° | 65.0° |
| C17 | N3 | C19 | H12 | 60.0° | 175.0° |
| C17 | N3 | C19 | H13 | 60.0° | 55.1° |
| C17 | C18 | N4 | H8 | 120.3° | 120.0° |
| C17 | C18 | N4 | H9 | 120.3° | 120.0° |
| C17 | C18 | N4 | C15 | 120.8° | 97.0° |
| C17 | C18 | N4 | C4 | 56.8° | 83.1° |
| C17 | C18 | H8 | H9 | 119.1° | 119.9° |
| C18 | C17 | N3 | H10 | 14.8° | 4.6° |
| O2 | C12 | C13 | C15 | 0.1° | 0.0° |
| O2 | C12 | C13 | C11 | 179.7° | 179.7° |
| O2 | C12 | C13 | C14 | 179.8° | 180.0° |
| O2 | C12 | C11 | C10 | 179.8° | 180.0° |
| C12 | O2 | C16 | H1 | 170.5° | 175.7° |
| O2 | C12 | C11 | H2 | 0.2° | 0.1° |
| C18 | N4 | C15 | C4 | 177.8° | 179.9° |
| C18 | N4 | C15 | C13 | 70.5° | 95.9° |
| C18 | N4 | C4 | O1 | 8.2° | 174.2° |
| C18 | N4 | C4 | C2 | 172.8° | 5.8° |
| C18 | N4 | C15 | H6 | 50.6° | 144.1° |
| C18 | N4 | C15 | H7 | 168.4° | 24.1° |
| N4 | C18 | H8 | H9 | 119.1° | 120.0° |
| N4 | C15 | C13 | H6 | 121.1° | 120.0° |
| N4 | C15 | C13 | H7 | 121.1° | 120.0° |
| N4 | C15 | C13 | C12 | 175.3° | 77.1° |
| N4 | C15 | C13 | C14 | 5.1° | 103.0° |
| C15 | N4 | C4 | O1 | 169.2° | 5.8° |
| C15 | N4 | C4 | C2 | 9.8° | 174.2° |
| N4 | C15 | H6 | H7 | 116.5° | 120.0° |
| C15 | N4 | C18 | H8 | 118.9° | 23.0° |
| C15 | N4 | C18 | H9 | 0.5° | 143.0° |
| C15 | C13 | C12 | C14 | 179.6° | 179.9° |
| C15 | C13 | C12 | C11 | 179.5° | 179.7° |
| C13 | C15 | N4 | C4 | 111.7° | 84.1° |
| C15 | C13 | C14 | C9 | 179.8° | 180.0° |
| C15 | C13 | C14 | H4 | 0.2° | 0.1° |
| C13 | C15 | H6 | H7 | 116.5° | 120.0° |
| C13 | C12 | C11 | C10 | 0.2° | 0.3° |
| C12 | C13 | C14 | C9 | 0.2° | 0.0° |
| C13 | C12 | C11 | H2 | 179.8° | 179.8° |
| C12 | C13 | C14 | H4 | 179.8° | 180.0° |
| C12 | C13 | C15 | H6 | 54.2° | 162.9° |
| C12 | C13 | C15 | H7 | 63.6° | 42.9° |
| C11 | C12 | C13 | C14 | 0.1° | 0.3° |
| C12 | C11 | C10 | H2 | 180.0° | 180.0° |
| C12 | C11 | C10 | C9 | 0.0° | 0.0° |
| C12 | C11 | C10 | H3 | 180.0° | 180.0° |
| N4 | C4 | O1 | C2 | 179.1° | 180.0° |
| N4 | C4 | C2 | C1 | 146.7° | 173.0° |
| N4 | C4 | C2 | N1 | 34.1° | 6.6° |
| C4 | N4 | C15 | H6 | 127.2° | 35.9° |
| C4 | N4 | C15 | H7 | 9.4° | 155.9° |
| C4 | N4 | C18 | H8 | 63.5° | 156.9° |
| C4 | N4 | C18 | H9 | 177.1° | 36.9° |
| C13 | C14 | C9 | H4 | 180.0° | 180.0° |
| C13 | C14 | C9 | C10 | 0.4° | 0.3° |
| C13 | C14 | C9 | H5 | 179.6° | 180.0° |
| C14 | C13 | C15 | H6 | 126.3° | 17.0° |
| C14 | C13 | C15 | H7 | 116.0° | 137.1° |
| C11 | C10 | C9 | C14 | 0.3° | 0.3° |
| C11 | C10 | C9 | H3 | 180.0° | 180.0° |
| C11 | C10 | C9 | H5 | 179.7° | 180.0° |
| O1 | C4 | C2 | C1 | 32.4° | 7.0° |
| O1 | C4 | C2 | N1 | 146.9° | 173.4° |
| C4 | C2 | C1 | N1 | 179.3° | 179.7° |
| C4 | C2 | C1 | N | 179.7° | 180.0° |
| C4 | C2 | N1 | C | 179.7° | 179.9° |
| C4 | C2 | C1 | H14 | 0.3° | 0.1° |
| C14 | C9 | C10 | H5 | 180.0° | 179.7° |
| C14 | C9 | C10 | H3 | 179.7° | 179.7° |
| C9 | C10 | C11 | H2 | 180.0° | 180.0° |
| C10 | C9 | C14 | H4 | 179.6° | 179.7° |
| C2 | C1 | N | H14 | 180.0° | 179.9° |
| C1 | C2 | N1 | C | 0.3° | 0.4° |
| C2 | C1 | N | C | 0.2° | 0.1° |
| C2 | C1 | N | H15 | 179.8° | 180.0° |
| N1 | C2 | C1 | N | 0.3° | 0.3° |
| C2 | N1 | C | N | 0.2° | 0.4° |
| C2 | N1 | C | C3 | 178.9° | 179.8° |
| N1 | C2 | C1 | H14 | 179.6° | 179.8° |
| C1 | N | C | N1 | 0.0° | 0.2° |
| C1 | N | C | H15 | 180.0° | 179.9° |
| C1 | N | C | C3 | 178.7° | 180.0° |
| N1 | C | N | C3 | 178.7° | 179.8° |
| N1 | C | C3 | N2 | 3.7° | 0.2° |
| N1 | C | C3 | O | 178.2° | 179.8° |
| N1 | C | N | H15 | 180.0° | 179.7° |
| N | C | C3 | N2 | 174.8° | 180.0° |
| N | C | C3 | O | 3.3° | 0.0° |
| C | N | C1 | H14 | 179.8° | 179.9° |
| C | C3 | N2 | C5 | 2.7° | 0.3° |
| C | C3 | N2 | O | 178.1° | 180.0° |
| C | C3 | N2 | C8 | 177.5° | 180.0° |
| C3 | C | N | H15 | 1.3° | 0.1° |
| N2 | C5 | C6 | H23 | 119.3° | 118.8° |
| N2 | C5 | C6 | H24 | 119.3° | 118.8° |
| C5 | N2 | C3 | C8 | 179.8° | 179.7° |
| C5 | N2 | C3 | O | 175.5° | 179.7° |
| N2 | C5 | C6 | C7 | 27.6° | 37.3° |
| C5 | N2 | C8 | C7 | 19.7° | 1.3° |
| C5 | N2 | C8 | H17 | 138.9° | 120.7° |
| C5 | N2 | C8 | H18 | 99.5° | 118.3° |
| N2 | C5 | C6 | H21 | 91.3° | 80.8° |
| N2 | C5 | C6 | H22 | 146.6° | 155.3° |
| N2 | C5 | H23 | H24 | 122.1° | 122.3° |
| C6 | C5 | N2 | C3 | 174.9° | 155.8° |
| C6 | C5 | N2 | C8 | 4.9° | 24.4° |
| C5 | C6 | C7 | H21 | 119.0° | 118.2° |
| C5 | C6 | C7 | H22 | 119.0° | 117.9° |
| C5 | C6 | C7 | C8 | 39.1° | 35.6° |
| C5 | C6 | C7 | H19 | 157.9° | 154.0° |
| C5 | C6 | C7 | H20 | 79.7° | 82.8° |
| C5 | C6 | H21 | H22 | 123.0° | 123.9° |
| C6 | C5 | H23 | H24 | 122.0° | 122.4° |
| C3 | N2 | C8 | C7 | 160.5° | 179.0° |
| C3 | N2 | C8 | H17 | 41.3° | 59.6° |
| C3 | N2 | C8 | H18 | 80.3° | 61.4° |
| C3 | N2 | C5 | H23 | 55.6° | 85.3° |
| C3 | N2 | C5 | H24 | 65.8° | 37.1° |
| O | C3 | N2 | C8 | 4.3° | 0.0° |
| N2 | C8 | C7 | C6 | 36.5° | 22.2° |
| N2 | C8 | C7 | H17 | 119.2° | 119.4° |
| N2 | C8 | C7 | H18 | 119.2° | 119.5° |
| N2 | C8 | H17 | H18 | 122.3° | 121.0° |
| N2 | C8 | C7 | H19 | 155.3° | 140.6° |
| N2 | C8 | C7 | H20 | 82.3° | 96.4° |
| C8 | N2 | C5 | H23 | 124.2° | 94.5° |
| C8 | N2 | C5 | H24 | 114.4° | 143.2° |
| C6 | C7 | C8 | H19 | 118.8° | 118.4° |
| C6 | C7 | C8 | H20 | 118.8° | 118.5° |
| C6 | C7 | C8 | H17 | 155.7° | 97.2° |
| C6 | C7 | C8 | H18 | 82.7° | 141.7° |
| C6 | C7 | H19 | H20 | 123.4° | 123.3° |
| C7 | C6 | H21 | H22 | 123.0° | 123.9° |
| C7 | C6 | C5 | H23 | 146.9° | 81.5° |
| C7 | C6 | C5 | H24 | 91.7° | 156.0° |
| C7 | C8 | H17 | H18 | 122.4° | 121.2° |
| C8 | C7 | H19 | H20 | 123.4° | 123.1° |
| C8 | C7 | C6 | H21 | 79.9° | 82.6° |
| C8 | C7 | C6 | H22 | 158.1° | 153.6° |
| H2 | C11 | C10 | H3 | 0.0° | 0.1° |
| H3 | C10 | C9 | H5 | 0.3° | 0.0° |
| H4 | C14 | C9 | H5 | 0.4° | 0.0° |
| H10 | N3 | C19 | H11 | 0.0° | 115.0° |
| H10 | N3 | C19 | H12 | 120.0° | 5.0° |
| H10 | N3 | C19 | H13 | 120.0° | 124.9° |
| H11 | C19 | H12 | H13 | 120.0° | 120.1° |
| H14 | C1 | N | H15 | 0.2° | 0.1° |
| H17 | C8 | C7 | H19 | 85.5° | 21.2° |
| H17 | C8 | C7 | H20 | 36.9° | 144.3° |
| H18 | C8 | C7 | H19 | 36.1° | 99.9° |
| H18 | C8 | C7 | H20 | 158.5° | 23.1° |
| H19 | C7 | C6 | H21 | 38.9° | 35.8° |
| H19 | C7 | C6 | H22 | 83.1° | 88.0° |
| H20 | C7 | C6 | H21 | 161.3° | 159.0° |
| H20 | C7 | C6 | H22 | 39.2° | 35.2° |
| H21 | C6 | C5 | H23 | 27.9° | 160.4° |
| H21 | C6 | C5 | H24 | 149.3° | 38.0° |
| H22 | C6 | C5 | H23 | 94.1° | 36.5° |
| H22 | C6 | C5 | H24 | 27.3° | 85.9° |
