4HZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C4 | sing | 1.40Å | 1.33Å | |
| C4 | F2 | sing | 1.40Å | 1.32Å | |
| C4 | F | sing | 1.40Å | 1.34Å | |
| C4 | C3 | sing | 1.53Å | 1.50Å | |
| C15 | N5 | doub | 1.32Å | 1.38Å | Aromatic |
| C15 | C14 | sing | 1.39Å | 1.45Å | Aromatic |
| N5 | C11 | sing | 1.33Å | 1.38Å | Aromatic |
| CL | C14 | sing | 1.74Å | 1.71Å | |
| C3 | N | sing | 1.47Å | 1.46Å | |
| C14 | C13 | doub | 1.38Å | 1.41Å | Aromatic |
| C11 | N4 | sing | 1.38Å | 1.36Å | Aromatic |
| C11 | C12 | doub | 1.41Å | 1.47Å | Aromatic |
| N4 | C10 | sing | 1.36Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.40Å | 1.44Å | Aromatic |
| C12 | C9 | sing | 1.47Å | 1.42Å | Aromatic |
| C10 | C9 | doub | 1.36Å | 1.38Å | Aromatic |
| N | C2 | sing | 1.35Å | 1.41Å | |
| O | C2 | doub | 1.21Å | 1.26Å | |
| C9 | C8 | sing | 1.48Å | 1.45Å | |
| C2 | C1 | sing | 1.51Å | 1.54Å | |
| C8 | N3 | doub | 1.33Å | 1.38Å | Aromatic |
| C8 | N2 | sing | 1.33Å | 1.39Å | Aromatic |
| N3 | C5 | sing | 1.33Å | 1.41Å | Aromatic |
| N2 | C7 | doub | 1.32Å | 1.36Å | Aromatic |
| C1 | N1 | sing | 1.47Å | 1.47Å | |
| C1 | C | sing | 1.53Å | 1.53Å | |
| C5 | N1 | sing | 1.39Å | 1.37Å | |
| C5 | C6 | doub | 1.40Å | 1.44Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | F3 | sing | 1.35Å | 1.30Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C15 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| N1 | H7 | sing | 0.97Å | 1.00Å | |
| N | H8 | sing | 0.97Å | 1.00Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.08Å | 1.08Å | |
| N4 | H13 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C4 | F2 | 105.9° | 109.5° |
| F1 | C4 | F | 106.1° | 109.5° |
| F1 | C4 | C3 | 112.3° | 109.5° |
| F2 | C4 | F | 107.5° | 109.5° |
| F2 | C4 | C3 | 112.1° | 109.5° |
| F | C4 | C3 | 112.5° | 109.5° |
| C4 | C3 | N | 114.3° | 109.4° |
| C4 | C3 | H2 | 108.2° | 109.4° |
| C4 | C3 | H3 | 108.3° | 109.5° |
| N5 | C15 | C14 | 121.5° | 121.6° |
| C15 | N5 | C11 | 114.9° | 121.7° |
| N5 | C15 | H5 | 119.2° | 119.2° |
| C15 | C14 | CL | 116.7° | 120.4° |
| C15 | C14 | C13 | 123.6° | 119.3° |
| C14 | C15 | H5 | 119.2° | 119.2° |
| N5 | C11 | N4 | 124.8° | 133.0° |
| N5 | C11 | C12 | 127.0° | 119.8° |
| CL | C14 | C13 | 119.7° | 120.3° |
| C3 | N | C2 | 120.1° | 120.0° |
| N | C3 | H2 | 108.3° | 109.5° |
| N | C3 | H3 | 108.2° | 109.5° |
| C3 | N | H8 | 119.9° | 120.0° |
| C14 | C13 | C12 | 115.9° | 118.1° |
| C14 | C13 | H12 | 122.1° | 121.0° |
| N4 | C11 | C12 | 108.2° | 107.2° |
| C11 | N4 | C10 | 108.1° | 110.4° |
| C11 | N4 | H13 | 125.9° | 124.8° |
| C11 | C12 | C13 | 117.1° | 119.5° |
| C11 | C12 | C9 | 105.9° | 106.2° |
| N4 | C10 | C9 | 111.1° | 109.8° |
| N4 | C10 | H4 | 124.5° | 125.1° |
| C10 | N4 | H13 | 126.0° | 124.8° |
| C13 | C12 | C9 | 137.0° | 134.3° |
| C12 | C13 | H12 | 122.1° | 120.9° |
| C12 | C9 | C10 | 106.7° | 106.5° |
| C12 | C9 | C8 | 128.2° | 126.8° |
| C10 | C9 | C8 | 125.1° | 126.7° |
| C9 | C10 | H4 | 124.4° | 125.1° |
| N | C2 | O | 121.5° | 120.0° |
| N | C2 | C1 | 118.3° | 120.0° |
| C2 | N | H8 | 119.9° | 120.0° |
| O | C2 | C1 | 120.1° | 120.0° |
| C9 | C8 | N3 | 118.2° | 119.2° |
| C9 | C8 | N2 | 117.2° | 119.2° |
| C2 | C1 | N1 | 112.2° | 109.5° |
| C2 | C1 | C | 107.9° | 109.5° |
| C2 | C1 | H1 | 108.9° | 109.4° |
| N3 | C8 | N2 | 124.6° | 121.6° |
| C8 | N3 | C5 | 116.1° | 120.6° |
| C8 | N2 | C7 | 118.9° | 120.9° |
| N3 | C5 | N1 | 120.2° | 120.5° |
| N3 | C5 | C6 | 120.9° | 119.0° |
| N2 | C7 | C6 | 121.3° | 119.3° |
| N2 | C7 | H6 | 119.4° | 120.3° |
| N1 | C1 | C | 108.9° | 109.5° |
| C1 | N1 | C5 | 124.0° | 120.0° |
| N1 | C1 | H1 | 109.9° | 109.5° |
| C1 | N1 | H7 | 105.7° | 120.0° |
| C | C1 | H1 | 109.0° | 109.5° |
| C1 | C | H9 | 109.5° | 109.5° |
| C1 | C | H10 | 109.5° | 109.4° |
| C1 | C | H11 | 109.5° | 109.5° |
| N1 | C5 | C6 | 118.9° | 120.5° |
| C5 | N1 | H7 | 105.7° | 120.0° |
| C5 | C6 | C7 | 118.1° | 118.5° |
| C5 | C6 | F3 | 121.7° | 120.7° |
| C7 | C6 | F3 | 120.1° | 120.8° |
| C6 | C7 | H6 | 119.3° | 120.4° |
| H2 | C3 | H3 | 109.5° | 109.5° |
| H9 | C | H10 | 109.5° | 109.4° |
| H9 | C | H11 | 109.5° | 109.5° |
| H10 | C | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C4 | F2 | F | 113.1° | 120.0° |
| F1 | C4 | F2 | C3 | 122.8° | 120.0° |
| F1 | C4 | F | C3 | 123.2° | 120.0° |
| F1 | C4 | C3 | N | 179.5° | 180.0° |
| F1 | C4 | C3 | H2 | 58.8° | 60.0° |
| F1 | C4 | C3 | H3 | 59.8° | 60.0° |
| F2 | C4 | F | C3 | 123.9° | 120.0° |
| F2 | C4 | C3 | N | 60.4° | 60.0° |
| F2 | C4 | C3 | H2 | 60.4° | 180.0° |
| F2 | C4 | C3 | H3 | 178.9° | 60.0° |
| F | C4 | C3 | N | 60.9° | 60.0° |
| F | C4 | C3 | H2 | 178.4° | 60.0° |
| F | C4 | C3 | H3 | 59.8° | 180.0° |
| C4 | C3 | N | H2 | 120.7° | 119.9° |
| C4 | C3 | N | H3 | 120.7° | 120.0° |
| C4 | C3 | N | C2 | 90.5° | 180.0° |
| C4 | C3 | H2 | H3 | 117.8° | 120.0° |
| C4 | C3 | N | H8 | 89.5° | 0.1° |
| N5 | C15 | C14 | H5 | 180.0° | 179.6° |
| N5 | C15 | C14 | CL | 178.3° | 179.8° |
| N5 | C15 | C14 | C13 | 0.2° | 0.3° |
| C15 | N5 | C11 | N4 | 179.8° | 179.6° |
| C15 | N5 | C11 | C12 | 0.8° | 0.4° |
| C14 | C15 | N5 | C11 | 0.1° | 0.4° |
| C15 | C14 | CL | C13 | 178.2° | 179.9° |
| C15 | C14 | C13 | C12 | 0.3° | 0.1° |
| C15 | C14 | C13 | H12 | 179.7° | 180.0° |
| N5 | C11 | N4 | C12 | 179.2° | 180.0° |
| N5 | C11 | N4 | C10 | 178.0° | 180.0° |
| N5 | C11 | C12 | C13 | 1.3° | 0.2° |
| N5 | C11 | C12 | C9 | 177.7° | 179.8° |
| C11 | N5 | C15 | H5 | 179.9° | 180.0° |
| N5 | C11 | N4 | H13 | 2.0° | 0.1° |
| CL | C14 | C13 | C12 | 177.8° | 180.0° |
| CL | C14 | C15 | H5 | 1.7° | 0.2° |
| CL | C14 | C13 | H12 | 2.2° | 0.0° |
| C3 | N | C2 | H8 | 180.0° | 179.9° |
| C3 | N | C2 | O | 4.8° | 0.0° |
| C3 | N | C2 | C1 | 178.0° | 180.0° |
| N | C3 | H2 | H3 | 117.8° | 120.0° |
| C14 | C13 | C12 | C11 | 0.9° | 0.1° |
| C14 | C13 | C12 | H12 | 180.0° | 179.9° |
| C14 | C13 | C12 | C9 | 177.7° | 180.0° |
| C13 | C14 | C15 | H5 | 179.8° | 179.8° |
| C11 | N4 | C10 | H13 | 180.0° | 180.0° |
| N4 | C11 | C12 | C13 | 179.6° | 179.8° |
| N4 | C11 | C12 | C9 | 1.5° | 0.1° |
| C11 | N4 | C10 | C9 | 0.5° | 0.2° |
| C11 | N4 | C10 | H4 | 179.5° | 179.8° |
| C12 | C11 | N4 | C10 | 1.2° | 0.0° |
| C11 | C12 | C13 | C9 | 178.5° | 179.9° |
| C11 | C12 | C9 | C10 | 1.1° | 0.3° |
| C11 | C12 | C9 | C8 | 175.5° | 180.0° |
| C11 | C12 | C13 | H12 | 179.1° | 180.0° |
| C12 | C11 | N4 | H13 | 178.8° | 180.0° |
| N4 | C10 | C9 | C12 | 0.5° | 0.3° |
| N4 | C10 | C9 | H4 | 180.0° | 180.0° |
| N4 | C10 | C9 | C8 | 176.3° | 180.0° |
| C13 | C12 | C9 | C10 | 179.8° | 179.7° |
| C13 | C12 | C9 | C8 | 3.1° | 0.0° |
| C12 | C9 | C10 | C8 | 176.8° | 179.7° |
| C12 | C9 | C8 | N3 | 6.0° | 179.7° |
| C12 | C9 | C8 | N2 | 173.6° | 0.4° |
| C12 | C9 | C10 | H4 | 179.5° | 179.8° |
| C9 | C12 | C13 | H12 | 2.4° | 0.1° |
| C10 | C9 | C8 | N3 | 177.9° | 0.1° |
| C10 | C9 | C8 | N2 | 2.5° | 180.0° |
| C9 | C10 | N4 | H13 | 179.5° | 179.8° |
| N | C2 | O | C1 | 177.2° | 180.0° |
| N | C2 | C1 | N1 | 15.0° | 180.0° |
| N | C2 | C1 | C | 105.0° | 60.0° |
| N | C2 | C1 | H1 | 136.8° | 60.0° |
| C2 | N | C3 | H2 | 148.8° | 60.1° |
| C2 | N | C3 | H3 | 30.2° | 60.0° |
| O | C2 | C1 | N1 | 162.3° | 0.0° |
| O | C2 | C1 | C | 77.7° | 120.0° |
| O | C2 | C1 | H1 | 40.5° | 120.0° |
| O | C2 | N | H8 | 175.2° | 180.0° |
| C9 | C8 | N3 | N2 | 179.6° | 179.9° |
| C9 | C8 | N3 | C5 | 178.6° | 180.0° |
| C9 | C8 | N2 | C7 | 178.9° | 180.0° |
| C8 | C9 | C10 | H4 | 3.7° | 0.1° |
| C2 | C1 | N1 | C | 119.4° | 120.0° |
| C2 | C1 | N1 | H1 | 121.3° | 119.9° |
| C2 | C1 | C | H1 | 118.1° | 120.0° |
| C2 | C1 | N1 | C5 | 75.5° | 155.0° |
| C2 | C1 | N1 | H7 | 46.4° | 25.0° |
| C1 | C2 | N | H8 | 2.1° | 0.0° |
| C2 | C1 | C | H9 | 180.0° | 59.9° |
| C2 | C1 | C | H10 | 60.0° | 60.0° |
| C2 | C1 | C | H11 | 60.0° | 180.0° |
| N3 | C8 | N2 | C7 | 0.6° | 0.1° |
| C8 | N3 | C5 | N1 | 180.0° | 179.9° |
| C8 | N3 | C5 | C6 | 0.4° | 0.1° |
| N2 | C8 | N3 | C5 | 1.0° | 0.1° |
| C8 | N2 | C7 | C6 | 0.3° | 0.0° |
| C8 | N2 | C7 | H6 | 179.7° | 179.9° |
| N3 | C5 | N1 | C1 | 0.8° | 0.0° |
| N3 | C5 | N1 | C6 | 179.6° | 180.0° |
| N3 | C5 | C6 | C7 | 0.4° | 0.0° |
| N3 | C5 | C6 | F3 | 180.0° | 180.0° |
| N3 | C5 | N1 | H7 | 121.2° | 180.0° |
| N2 | C7 | C6 | C5 | 0.7° | 0.0° |
| N2 | C7 | C6 | H6 | 180.0° | 180.0° |
| N2 | C7 | C6 | F3 | 179.6° | 180.0° |
| N1 | C1 | C | H1 | 119.9° | 120.0° |
| C1 | N1 | C5 | H7 | 122.0° | 180.0° |
| C1 | N1 | C5 | C6 | 178.8° | 180.0° |
| N1 | C1 | C | H9 | 58.0° | 60.1° |
| N1 | C1 | C | H10 | 62.1° | 180.0° |
| N1 | C1 | C | H11 | 178.0° | 60.0° |
| C | C1 | N1 | C5 | 165.1° | 85.0° |
| C | C1 | N1 | H7 | 72.9° | 95.0° |
| C1 | C | H9 | H10 | 120.0° | 119.9° |
| C1 | C | H9 | H11 | 120.0° | 120.0° |
| C1 | C | H10 | H11 | 120.0° | 120.0° |
| N1 | C5 | C6 | C7 | 179.2° | 180.0° |
| N1 | C5 | C6 | F3 | 0.5° | 0.0° |
| C5 | N1 | C1 | H1 | 45.8° | 35.1° |
| C5 | C6 | C7 | F3 | 179.7° | 180.0° |
| C5 | C6 | C7 | H6 | 179.2° | 180.0° |
| C6 | C5 | N1 | H7 | 59.2° | 0.0° |
| F3 | C6 | C7 | H6 | 0.4° | 0.0° |
| H1 | C1 | N1 | H7 | 167.8° | 145.0° |
| H1 | C1 | C | H9 | 61.9° | 179.9° |
| H1 | C1 | C | H10 | 178.1° | 60.0° |
| H1 | C1 | C | H11 | 58.1° | 60.0° |
| H2 | C3 | N | H8 | 31.2° | 120.0° |
| H3 | C3 | N | H8 | 149.8° | 120.0° |
| H4 | C10 | N4 | H13 | 0.5° | 0.1° |
| H9 | C | H10 | H11 | 120.0° | 120.1° |
