467
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F | C5 | sing | 1.40Å | 1.32Å | |
| F2 | C5 | sing | 1.40Å | 1.32Å | |
| C5 | F1 | sing | 1.40Å | 1.34Å | |
| C5 | C4 | sing | 1.53Å | 1.50Å | |
| N4 | C11 | sing | 1.36Å | 1.40Å | Aromatic |
| N4 | C12 | sing | 1.38Å | 1.41Å | Aromatic |
| C11 | C10 | doub | 1.36Å | 1.40Å | Aromatic |
| C12 | N5 | doub | 1.33Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.41Å | 1.44Å | Aromatic |
| N5 | C16 | sing | 1.32Å | 1.36Å | Aromatic |
| C4 | N | sing | 1.46Å | 1.45Å | |
| N2 | C9 | doub | 1.33Å | 1.41Å | Aromatic |
| N2 | C8 | sing | 1.33Å | 1.38Å | Aromatic |
| C10 | C13 | sing | 1.47Å | 1.45Å | Aromatic |
| C10 | C9 | sing | 1.48Å | 1.45Å | |
| C13 | C14 | doub | 1.39Å | 1.44Å | Aromatic |
| C16 | C15 | doub | 1.39Å | 1.44Å | Aromatic |
| C9 | N3 | sing | 1.33Å | 1.36Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.41Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | CL | sing | 1.74Å | 1.70Å | |
| N | C3 | sing | 1.35Å | 1.38Å | |
| N3 | C6 | doub | 1.33Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.40Å | 1.45Å | Aromatic |
| C7 | F3 | sing | 1.35Å | 1.35Å | |
| C6 | N1 | sing | 1.39Å | 1.40Å | |
| O | C3 | doub | 1.21Å | 1.22Å | |
| C3 | C1 | sing | 1.51Å | 1.56Å | |
| N1 | C1 | sing | 1.46Å | 1.51Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C1 | C | sing | 1.53Å | 1.53Å | |
| C8 | H1 | sing | 1.08Å | 1.08Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| N | H6 | sing | 0.97Å | 1.00Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| N4 | H14 | sing | 0.97Å | 1.00Å | |
| C11 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F | C5 | F2 | 106.9° | 109.5° |
| F | C5 | F1 | 107.6° | 109.5° |
| F | C5 | C4 | 111.5° | 109.5° |
| F2 | C5 | F1 | 105.3° | 109.5° |
| F2 | C5 | C4 | 112.6° | 109.4° |
| F1 | C5 | C4 | 112.5° | 109.4° |
| C5 | C4 | N | 110.6° | 109.4° |
| C5 | C4 | H7 | 109.1° | 109.5° |
| C5 | C4 | H8 | 109.2° | 109.5° |
| C11 | N4 | C12 | 107.9° | 110.4° |
| N4 | C11 | C10 | 109.9° | 109.8° |
| C11 | N4 | H14 | 126.0° | 124.8° |
| N4 | C11 | H15 | 125.1° | 125.1° |
| N4 | C12 | N5 | 125.8° | 133.0° |
| N4 | C12 | C13 | 108.4° | 107.2° |
| C12 | N4 | H14 | 126.1° | 124.8° |
| C11 | C10 | C13 | 107.4° | 106.5° |
| C11 | C10 | C9 | 123.6° | 126.7° |
| C10 | C11 | H15 | 125.1° | 125.2° |
| N5 | C12 | C13 | 125.8° | 119.8° |
| C12 | N5 | C16 | 116.3° | 121.7° |
| C12 | C13 | C10 | 106.4° | 106.1° |
| C12 | C13 | C14 | 116.3° | 119.6° |
| N5 | C16 | C15 | 121.3° | 121.6° |
| N5 | C16 | H13 | 119.3° | 119.2° |
| C4 | N | C3 | 123.4° | 120.0° |
| C4 | N | H6 | 118.3° | 120.0° |
| N | C4 | H7 | 109.2° | 109.5° |
| N | C4 | H8 | 109.2° | 109.5° |
| C9 | N2 | C8 | 117.8° | 120.9° |
| N2 | C9 | C10 | 118.9° | 119.2° |
| N2 | C9 | N3 | 124.1° | 121.6° |
| N2 | C8 | C7 | 121.4° | 119.3° |
| N2 | C8 | H1 | 119.3° | 120.3° |
| C13 | C10 | C9 | 129.0° | 126.7° |
| C10 | C13 | C14 | 137.3° | 134.3° |
| C10 | C9 | N3 | 116.9° | 119.2° |
| C13 | C14 | C15 | 117.4° | 118.1° |
| C13 | C14 | H12 | 121.3° | 120.9° |
| C16 | C15 | C14 | 122.8° | 119.3° |
| C16 | C15 | CL | 117.1° | 120.4° |
| C15 | C16 | H13 | 119.3° | 119.2° |
| C9 | N3 | C6 | 118.3° | 120.6° |
| C8 | C7 | C6 | 117.7° | 118.5° |
| C8 | C7 | F3 | 121.5° | 120.7° |
| C7 | C8 | H1 | 119.3° | 120.4° |
| C14 | C15 | CL | 120.0° | 120.3° |
| C15 | C14 | H12 | 121.3° | 121.0° |
| N | C3 | O | 121.0° | 120.0° |
| N | C3 | C1 | 115.3° | 120.0° |
| C3 | N | H6 | 118.3° | 120.0° |
| N3 | C6 | C7 | 120.8° | 119.1° |
| N3 | C6 | N1 | 119.7° | 120.4° |
| C6 | C7 | F3 | 120.8° | 120.8° |
| C7 | C6 | N1 | 119.6° | 120.5° |
| C6 | N1 | C1 | 127.8° | 120.0° |
| C6 | N1 | H2 | 104.7° | 120.0° |
| O | C3 | C1 | 123.7° | 120.0° |
| C3 | C1 | N1 | 108.9° | 109.5° |
| C3 | C1 | C2 | 108.3° | 109.5° |
| C3 | C1 | C | 112.9° | 109.4° |
| N1 | C1 | C2 | 107.4° | 109.5° |
| N1 | C1 | C | 109.7° | 109.5° |
| C1 | N1 | H2 | 104.7° | 120.0° |
| C2 | C1 | C | 109.4° | 109.5° |
| C1 | C2 | H3 | 109.5° | 109.4° |
| C1 | C2 | H4 | 109.4° | 109.5° |
| C1 | C2 | H5 | 109.4° | 109.4° |
| C1 | C | H9 | 109.5° | 109.5° |
| C1 | C | H10 | 109.5° | 109.5° |
| C1 | C | H11 | 109.4° | 109.5° |
| H3 | C2 | H4 | 109.5° | 109.5° |
| H3 | C2 | H5 | 109.5° | 109.5° |
| H4 | C2 | H5 | 109.5° | 109.5° |
| H7 | C4 | H8 | 109.5° | 109.5° |
| H9 | C | H10 | 109.4° | 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) |
| F | C5 | F2 | F1 | 114.3° | 120.0° |
| F | C5 | F2 | C4 | 122.8° | 120.0° |
| F | C5 | F1 | C4 | 123.2° | 120.0° |
| F | C5 | C4 | N | 177.6° | 180.0° |
| F | C5 | C4 | H7 | 57.4° | 60.0° |
| F | C5 | C4 | H8 | 62.2° | 60.0° |
| F2 | C5 | F1 | C4 | 123.0° | 120.0° |
| F2 | C5 | C4 | N | 62.2° | 60.0° |
| F2 | C5 | C4 | H7 | 177.6° | 180.0° |
| F2 | C5 | C4 | H8 | 58.0° | 60.0° |
| F1 | C5 | C4 | N | 56.6° | 60.0° |
| F1 | C5 | C4 | H7 | 63.6° | 60.0° |
| F1 | C5 | C4 | H8 | 176.8° | 180.0° |
| C5 | C4 | N | H7 | 120.1° | 120.0° |
| C5 | C4 | N | H8 | 120.2° | 120.0° |
| C5 | C4 | N | C3 | 116.0° | 180.0° |
| C5 | C4 | N | H6 | 64.1° | 0.0° |
| C5 | C4 | H7 | H8 | 119.4° | 120.0° |
| C11 | N4 | C12 | H14 | 180.0° | 179.6° |
| N4 | C11 | C10 | H15 | 180.0° | 179.6° |
| C11 | N4 | C12 | N5 | 179.0° | 179.8° |
| C11 | N4 | C12 | C13 | 1.4° | 0.3° |
| N4 | C11 | C10 | C13 | 0.4° | 0.5° |
| N4 | C11 | C10 | C9 | 179.5° | 179.8° |
| C12 | N4 | C11 | C10 | 0.6° | 0.5° |
| N4 | C12 | N5 | C13 | 177.2° | 179.9° |
| N4 | C12 | N5 | C16 | 175.6° | 180.0° |
| N4 | C12 | C13 | C10 | 1.6° | 0.0° |
| N4 | C12 | C13 | C14 | 176.1° | 180.0° |
| C12 | N4 | C11 | H15 | 179.3° | 179.9° |
| C11 | C10 | C13 | C12 | 1.2° | 0.3° |
| C11 | C10 | C9 | N2 | 2.4° | 179.7° |
| C11 | C10 | C13 | C9 | 179.8° | 179.7° |
| C11 | C10 | C13 | C14 | 175.8° | 179.7° |
| C11 | C10 | C9 | N3 | 174.8° | 0.3° |
| C10 | C11 | N4 | H14 | 179.4° | 179.9° |
| N5 | C12 | C13 | C10 | 179.2° | 180.0° |
| N5 | C12 | C13 | C14 | 1.5° | 0.1° |
| C12 | N5 | C16 | C15 | 0.7° | 0.1° |
| C12 | N5 | C16 | H13 | 179.3° | 180.0° |
| N5 | C12 | N4 | H14 | 1.0° | 0.2° |
| C13 | C12 | N5 | C16 | 1.6° | 0.1° |
| C12 | C13 | C10 | C14 | 177.0° | 180.0° |
| C12 | C13 | C10 | C9 | 178.6° | 180.0° |
| C12 | C13 | C14 | C15 | 0.4° | 0.0° |
| C12 | C13 | C14 | H12 | 179.5° | 180.0° |
| C13 | C12 | N4 | H14 | 178.6° | 179.9° |
| N5 | C16 | C15 | H13 | 180.0° | 179.9° |
| N5 | C16 | C15 | C14 | 0.3° | 0.0° |
| N5 | C16 | C15 | CL | 178.6° | 180.0° |
| C4 | N | C3 | H6 | 180.0° | 180.0° |
| C4 | N | C3 | O | 1.4° | 0.0° |
| C4 | N | C3 | C1 | 178.9° | 180.0° |
| N | C4 | H7 | H8 | 119.5° | 120.1° |
| N2 | C9 | C10 | C13 | 177.8° | 0.0° |
| N2 | C9 | C10 | N3 | 177.2° | 180.0° |
| C9 | N2 | C8 | C7 | 0.3° | 0.0° |
| N2 | C9 | N3 | C6 | 1.0° | 0.0° |
| C9 | N2 | C8 | H1 | 179.7° | 179.9° |
| C8 | N2 | C9 | C10 | 175.9° | 180.0° |
| C8 | N2 | C9 | N3 | 1.1° | 0.0° |
| N2 | C8 | C7 | H1 | 180.0° | 179.9° |
| N2 | C8 | C7 | C6 | 0.4° | 0.1° |
| N2 | C8 | C7 | F3 | 179.6° | 179.7° |
| C13 | C10 | C9 | N3 | 5.0° | 180.0° |
| C10 | C13 | C14 | C15 | 177.2° | 180.0° |
| C10 | C13 | C14 | H12 | 2.8° | 0.0° |
| C13 | C10 | C11 | H15 | 179.7° | 180.0° |
| C9 | C10 | C13 | C14 | 4.4° | 0.0° |
| C10 | C9 | N3 | C6 | 176.1° | 180.0° |
| C9 | C10 | C11 | H15 | 0.5° | 0.2° |
| C13 | C14 | C15 | C16 | 0.4° | 0.0° |
| C13 | C14 | C15 | H12 | 180.0° | 180.0° |
| C13 | C14 | C15 | CL | 178.6° | 180.0° |
| C16 | C15 | C14 | CL | 178.2° | 180.0° |
| C16 | C15 | C14 | H12 | 179.6° | 180.0° |
| C9 | N3 | C6 | C7 | 0.1° | 0.0° |
| C9 | N3 | C6 | N1 | 179.0° | 179.8° |
| C8 | C7 | C6 | N3 | 0.5° | 0.1° |
| C8 | C7 | C6 | F3 | 180.0° | 179.7° |
| C8 | C7 | C6 | N1 | 179.6° | 179.7° |
| C14 | C15 | C16 | H13 | 179.7° | 180.0° |
| CL | C15 | C14 | H12 | 1.4° | 0.0° |
| CL | C15 | C16 | H13 | 1.5° | 0.0° |
| N | C3 | O | C1 | 177.3° | 180.0° |
| N | C3 | C1 | N1 | 39.0° | 35.0° |
| N | C3 | C1 | C2 | 77.6° | 85.0° |
| N | C3 | C1 | C | 161.1° | 155.0° |
| C3 | N | C4 | H7 | 4.2° | 60.0° |
| C3 | N | C4 | H8 | 123.9° | 60.0° |
| N3 | C6 | C7 | N1 | 179.1° | 179.8° |
| N3 | C6 | C7 | F3 | 179.5° | 179.7° |
| N3 | C6 | N1 | C1 | 3.5° | 0.2° |
| N3 | C6 | N1 | H2 | 126.0° | 179.7° |
| C7 | C6 | N1 | C1 | 177.3° | 180.0° |
| C6 | C7 | C8 | H1 | 179.6° | 180.0° |
| C7 | C6 | N1 | H2 | 54.9° | 0.1° |
| F3 | C7 | C6 | N1 | 0.4° | 0.1° |
| F3 | C7 | C8 | H1 | 0.4° | 0.4° |
| C6 | N1 | C1 | C3 | 51.8° | 180.0° |
| C6 | N1 | C1 | H2 | 122.4° | 179.9° |
| C6 | N1 | C1 | C2 | 168.9° | 60.0° |
| C6 | N1 | C1 | C | 72.3° | 60.1° |
| O | C3 | C1 | N1 | 138.5° | 145.0° |
| O | C3 | C1 | C2 | 104.9° | 95.0° |
| O | C3 | C1 | C | 16.3° | 25.0° |
| O | C3 | N | H6 | 178.6° | 180.0° |
| C3 | C1 | N1 | C2 | 117.1° | 120.0° |
| C3 | C1 | N1 | C | 124.0° | 120.0° |
| C3 | C1 | C2 | C | 123.4° | 120.0° |
| C3 | C1 | N1 | H2 | 70.6° | 0.0° |
| C3 | C1 | C2 | H3 | 180.0° | 60.0° |
| C3 | C1 | C2 | H4 | 60.0° | 60.0° |
| C3 | C1 | C2 | H5 | 60.0° | 180.0° |
| C1 | C3 | N | H6 | 1.1° | 0.0° |
| C3 | C1 | C | H9 | 180.0° | 180.0° |
| C3 | C1 | C | H10 | 60.0° | 60.0° |
| C3 | C1 | C | H11 | 60.0° | 60.0° |
| N1 | C1 | C2 | C | 119.1° | 120.0° |
| N1 | C1 | C2 | H3 | 62.5° | 60.0° |
| N1 | C1 | C2 | H4 | 177.5° | 180.0° |
| N1 | C1 | C2 | H5 | 57.5° | 60.0° |
| N1 | C1 | C | H9 | 58.3° | 60.1° |
| N1 | C1 | C | H10 | 61.7° | 180.0° |
| N1 | C1 | C | H11 | 178.3° | 59.9° |
| C2 | C1 | N1 | H2 | 46.5° | 120.0° |
| C1 | C2 | H3 | H4 | 120.0° | 120.0° |
| C1 | C2 | H3 | H5 | 120.0° | 119.9° |
| C1 | C2 | H4 | H5 | 120.0° | 120.0° |
| C2 | C1 | C | H9 | 59.3° | 60.0° |
| C2 | C1 | C | H10 | 179.3° | 60.0° |
| C2 | C1 | C | H11 | 60.7° | 180.0° |
| C | C1 | N1 | H2 | 165.3° | 120.0° |
| C | C1 | C2 | H3 | 56.6° | 180.0° |
| C | C1 | C2 | H4 | 63.4° | 60.0° |
| C | C1 | C2 | H5 | 176.6° | 60.0° |
| C1 | C | H9 | H10 | 120.0° | 120.0° |
| C1 | C | H9 | H11 | 120.0° | 120.0° |
| C1 | C | H10 | H11 | 120.0° | 120.0° |
| H3 | C2 | H4 | H5 | 120.0° | 120.1° |
| H6 | N | C4 | H7 | 175.8° | 120.0° |
| H6 | N | C4 | H8 | 56.1° | 120.0° |
| H9 | C | H10 | H11 | 120.0° | 120.0° |
| H14 | N4 | C11 | H15 | 0.6° | 0.3° |
