4RD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C10 | sing | 1.53Å | 1.51Å | |
| C9 | C8 | sing | 1.53Å | 1.53Å | |
| CL | C12 | sing | 1.74Å | 1.75Å | |
| CL1 | C14 | sing | 1.74Å | 1.73Å | |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| O | C11 | sing | 1.36Å | 1.37Å | |
| O | C10 | sing | 1.43Å | 1.45Å | |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| C16 | C8 | sing | 1.51Å | 1.52Å | |
| C8 | N2 | sing | 1.47Å | 1.47Å | |
| N2 | C7 | sing | 1.47Å | 1.47Å | |
| C7 | C6 | sing | 1.53Å | 1.51Å | |
| C6 | C5 | sing | 1.53Å | 1.51Å | |
| C5 | N1 | sing | 1.46Å | 1.46Å | |
| N1 | C4 | sing | 1.38Å | 1.34Å | |
| C4 | N3 | doub | 1.31Å | 1.35Å | Aromatic |
| C4 | N | sing | 1.36Å | 1.32Å | Aromatic |
| N3 | C17 | sing | 1.36Å | 1.37Å | Aromatic |
| N | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | C3 | doub | 1.41Å | 1.40Å | Aromatic |
| C17 | N4 | sing | 1.33Å | 1.34Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| N4 | C | doub | 1.32Å | 1.38Å | Aromatic |
| C2 | C1 | doub | 1.39Å | 1.38Å | Aromatic |
| C | C1 | sing | 1.39Å | 1.37Å | Aromatic |
| C | F | sing | 1.35Å | 1.35Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.08Å | 1.08Å | |
| C13 | H15 | sing | 1.08Å | 1.08Å | |
| N2 | H16 | sing | 1.01Å | 1.00Å | |
| N1 | H18 | sing | 0.97Å | 1.00Å | |
| N | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C9 | C8 | 112.5° | 108.3° |
| C9 | C10 | O | 114.3° | 108.3° |
| C10 | C9 | H10 | 108.7° | 109.7° |
| C10 | C9 | H11 | 108.7° | 109.6° |
| C9 | C10 | H12 | 108.3° | 109.7° |
| C9 | C10 | H13 | 108.2° | 109.7° |
| C9 | C8 | C16 | 109.6° | 109.6° |
| C9 | C8 | N2 | 108.9° | 109.4° |
| C9 | C8 | H9 | 107.7° | 109.4° |
| C8 | C9 | H10 | 108.7° | 109.7° |
| C8 | C9 | H11 | 108.7° | 109.7° |
| CL | C12 | C13 | 118.5° | 119.9° |
| CL | C12 | C11 | 120.5° | 119.9° |
| CL1 | C14 | C13 | 119.0° | 120.0° |
| CL1 | C14 | C15 | 119.0° | 120.0° |
| C12 | C13 | C14 | 118.5° | 119.9° |
| C13 | C12 | C11 | 121.0° | 120.3° |
| C12 | C13 | H15 | 120.8° | 120.1° |
| C13 | C14 | C15 | 122.0° | 120.0° |
| C14 | C13 | H15 | 120.7° | 120.0° |
| C12 | C11 | O | 118.8° | 118.5° |
| C12 | C11 | C16 | 119.9° | 119.7° |
| C11 | O | C10 | 120.9° | 117.9° |
| O | C11 | C16 | 121.3° | 121.8° |
| O | C10 | H12 | 108.3° | 109.7° |
| O | C10 | H13 | 108.3° | 109.7° |
| C14 | C15 | C16 | 120.2° | 120.3° |
| C14 | C15 | H14 | 119.9° | 119.9° |
| C11 | C16 | C15 | 118.4° | 119.9° |
| C11 | C16 | C8 | 121.8° | 121.4° |
| C15 | C16 | C8 | 119.8° | 118.7° |
| C16 | C15 | H14 | 119.9° | 119.8° |
| C16 | C8 | N2 | 114.2° | 109.4° |
| C16 | C8 | H9 | 107.8° | 109.4° |
| C8 | N2 | C7 | 117.9° | 111.0° |
| N2 | C8 | H9 | 108.4° | 109.4° |
| C8 | N2 | H16 | 107.4° | 111.0° |
| N2 | C7 | C6 | 112.4° | 109.4° |
| N2 | C7 | H7 | 108.8° | 109.5° |
| N2 | C7 | H8 | 108.7° | 109.5° |
| C7 | N2 | H16 | 107.3° | 111.0° |
| C7 | C6 | C5 | 114.1° | 109.4° |
| C7 | C6 | H5 | 108.3° | 109.5° |
| C7 | C6 | H6 | 108.3° | 109.5° |
| C6 | C7 | H7 | 108.7° | 109.5° |
| C6 | C7 | H8 | 108.7° | 109.5° |
| C6 | C5 | N1 | 111.7° | 109.5° |
| C6 | C5 | H3 | 108.9° | 109.5° |
| C6 | C5 | H4 | 108.9° | 109.5° |
| C5 | C6 | H5 | 108.3° | 109.4° |
| C5 | C6 | H6 | 108.3° | 109.4° |
| C5 | N1 | C4 | 124.0° | 119.9° |
| N1 | C5 | H3 | 108.9° | 109.5° |
| N1 | C5 | H4 | 108.9° | 109.5° |
| C5 | N1 | H18 | 105.7° | 120.0° |
| N1 | C4 | N3 | 121.7° | 125.0° |
| N1 | C4 | N | 123.5° | 125.1° |
| C4 | N1 | H18 | 105.7° | 120.1° |
| N3 | C4 | N | 114.8° | 109.8° |
| C4 | N3 | C17 | 106.0° | 109.8° |
| C4 | N | C3 | 103.1° | 107.1° |
| C4 | N | H19 | 128.4° | 126.5° |
| N3 | C17 | C3 | 105.9° | 106.9° |
| N3 | C17 | N4 | 128.0° | 133.2° |
| N | C3 | C17 | 110.1° | 106.3° |
| N | C3 | C2 | 131.8° | 134.1° |
| C3 | N | H19 | 128.5° | 126.4° |
| C3 | C17 | N4 | 126.1° | 119.9° |
| C17 | C3 | C2 | 117.9° | 119.5° |
| C17 | N4 | C | 112.4° | 121.5° |
| C3 | C2 | C1 | 119.1° | 118.2° |
| C3 | C2 | H2 | 120.5° | 120.9° |
| N4 | C | C1 | 127.1° | 121.4° |
| N4 | C | F | 113.9° | 119.3° |
| C2 | C1 | C | 117.4° | 119.4° |
| C2 | C1 | H1 | 121.3° | 120.2° |
| C1 | C2 | H2 | 120.4° | 120.9° |
| C1 | C | F | 119.0° | 119.3° |
| C | C1 | H1 | 121.3° | 120.3° |
| H3 | C5 | H4 | 109.5° | 109.4° |
| H5 | C6 | H6 | 109.5° | 109.6° |
| H7 | C7 | H8 | 109.5° | 109.5° |
| H10 | C9 | H11 | 109.5° | 109.7° |
| H12 | C10 | H13 | 109.4° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C9 | C8 | H10 | 120.4° | 119.8° |
| C10 | C9 | C8 | H11 | 120.4° | 119.6° |
| C9 | C10 | O | C11 | 26.0° | 49.1° |
| C9 | C10 | O | H12 | 120.7° | 119.7° |
| C9 | C10 | O | H13 | 120.7° | 119.7° |
| C10 | C9 | C8 | C16 | 46.6° | 48.4° |
| C10 | C9 | C8 | N2 | 79.0° | 168.4° |
| C10 | C9 | C8 | H9 | 163.7° | 71.7° |
| C10 | C9 | H10 | H11 | 118.6° | 120.5° |
| C9 | C10 | H12 | H13 | 117.8° | 120.6° |
| C8 | C9 | C10 | O | 49.1° | 64.7° |
| C9 | C8 | C16 | C11 | 24.6° | 18.1° |
| C9 | C8 | C16 | C15 | 154.9° | 162.1° |
| C9 | C8 | C16 | N2 | 122.5° | 120.0° |
| C9 | C8 | C16 | H9 | 117.0° | 120.0° |
| C9 | C8 | N2 | H9 | 117.0° | 119.9° |
| C9 | C8 | N2 | C7 | 173.4° | 85.9° |
| C8 | C9 | H10 | H11 | 118.7° | 120.6° |
| C8 | C9 | C10 | H12 | 71.6° | 175.6° |
| C8 | C9 | C10 | H13 | 169.9° | 55.0° |
| C9 | C8 | N2 | H16 | 52.2° | 38.1° |
| CL | C12 | C13 | C11 | 180.0° | 179.9° |
| CL | C12 | C13 | C14 | 179.3° | 179.9° |
| CL | C12 | C11 | O | 1.4° | 0.5° |
| CL | C12 | C11 | C16 | 179.9° | 179.8° |
| CL | C12 | C13 | H15 | 0.7° | 0.0° |
| CL1 | C14 | C13 | C12 | 179.1° | 179.9° |
| CL1 | C14 | C13 | C15 | 179.5° | 179.9° |
| CL1 | C14 | C15 | C16 | 180.0° | 180.0° |
| CL1 | C14 | C15 | H14 | 0.0° | 0.0° |
| CL1 | C14 | C13 | H15 | 0.9° | 0.2° |
| C12 | C13 | C14 | H15 | 180.0° | 180.0° |
| C13 | C12 | C11 | O | 178.6° | 179.5° |
| C12 | C13 | C14 | C15 | 0.5° | 0.1° |
| C13 | C12 | C11 | C16 | 0.1° | 0.1° |
| C14 | C13 | C12 | C11 | 0.7° | 0.0° |
| C13 | C14 | C15 | C16 | 0.4° | 0.0° |
| C13 | C14 | C15 | H14 | 179.6° | 180.0° |
| C12 | C11 | O | C16 | 178.5° | 179.6° |
| C12 | C11 | O | C10 | 179.5° | 163.0° |
| C12 | C11 | C16 | C15 | 0.8° | 0.2° |
| C12 | C11 | C16 | C8 | 179.7° | 179.5° |
| C11 | C12 | C13 | H15 | 179.3° | 179.9° |
| O | C11 | C16 | C15 | 177.7° | 179.4° |
| O | C11 | C16 | C8 | 1.8° | 0.8° |
| C11 | O | C10 | H12 | 94.7° | 168.9° |
| C11 | O | C10 | H13 | 146.8° | 70.6° |
| C10 | O | C11 | C16 | 2.0° | 17.4° |
| O | C10 | C9 | H10 | 71.4° | 55.1° |
| O | C10 | C9 | H11 | 169.6° | 175.7° |
| O | C10 | H12 | H13 | 117.8° | 120.5° |
| C14 | C15 | C16 | C11 | 1.0° | 0.2° |
| C14 | C15 | C16 | H14 | 180.0° | 180.0° |
| C14 | C15 | C16 | C8 | 179.5° | 179.6° |
| C15 | C14 | C13 | H15 | 179.6° | 179.9° |
| C11 | C16 | C15 | C8 | 179.5° | 179.8° |
| C11 | C16 | C8 | N2 | 97.9° | 138.2° |
| C11 | C16 | C8 | H9 | 141.6° | 101.9° |
| C11 | C16 | C15 | H14 | 179.0° | 179.8° |
| C15 | C16 | C8 | N2 | 82.6° | 42.1° |
| C15 | C16 | C8 | H9 | 37.9° | 77.8° |
| C16 | C8 | N2 | H9 | 120.2° | 119.9° |
| C16 | C8 | N2 | C7 | 63.7° | 154.0° |
| C16 | C8 | C9 | H10 | 73.8° | 71.4° |
| C16 | C8 | C9 | H11 | 167.1° | 168.0° |
| C8 | C16 | C15 | H14 | 0.5° | 0.4° |
| C16 | C8 | N2 | H16 | 175.1° | 82.1° |
| C8 | N2 | C7 | H16 | 121.2° | 123.9° |
| C8 | N2 | C7 | C6 | 167.8° | 174.8° |
| C8 | N2 | C7 | H7 | 71.8° | 65.2° |
| C8 | N2 | C7 | H8 | 47.4° | 54.8° |
| N2 | C8 | C9 | H10 | 160.6° | 48.6° |
| N2 | C8 | C9 | H11 | 41.5° | 72.0° |
| N2 | C7 | C6 | H7 | 120.5° | 120.0° |
| N2 | C7 | C6 | H8 | 120.4° | 120.0° |
| N2 | C7 | C6 | C5 | 159.0° | 180.0° |
| N2 | C7 | C6 | H5 | 80.4° | 60.1° |
| N2 | C7 | C6 | H6 | 38.3° | 60.1° |
| N2 | C7 | H7 | H8 | 118.7° | 120.1° |
| C7 | N2 | C8 | H9 | 56.4° | 34.1° |
| C7 | C6 | C5 | H5 | 120.7° | 120.0° |
| C7 | C6 | C5 | H6 | 120.7° | 120.0° |
| C7 | C6 | C5 | N1 | 68.4° | 180.0° |
| C7 | C6 | C5 | H3 | 52.0° | 60.0° |
| C7 | C6 | C5 | H4 | 171.3° | 60.0° |
| C7 | C6 | H5 | H6 | 117.9° | 120.1° |
| C6 | C7 | H7 | H8 | 118.6° | 120.0° |
| C6 | C7 | N2 | H16 | 46.6° | 61.2° |
| C6 | C5 | N1 | H3 | 120.4° | 120.0° |
| C6 | C5 | N1 | H4 | 120.3° | 120.0° |
| C6 | C5 | N1 | C4 | 179.9° | 180.0° |
| C6 | C5 | H3 | H4 | 118.9° | 120.0° |
| C5 | C6 | H5 | H6 | 117.9° | 120.0° |
| C5 | C6 | C7 | H7 | 38.5° | 60.0° |
| C5 | C6 | C7 | H8 | 80.6° | 60.0° |
| C6 | C5 | N1 | H18 | 58.0° | 0.0° |
| C5 | N1 | C4 | H18 | 121.9° | 180.0° |
| C5 | N1 | C4 | N3 | 1.2° | 180.0° |
| C5 | N1 | C4 | N | 177.6° | 0.0° |
| N1 | C5 | H3 | H4 | 119.0° | 120.0° |
| N1 | C5 | C6 | H5 | 171.0° | 60.0° |
| N1 | C5 | C6 | H6 | 52.3° | 60.0° |
| N1 | C4 | N3 | N | 178.9° | 180.0° |
| N1 | C4 | N3 | C17 | 178.9° | 180.0° |
| N1 | C4 | N | C3 | 178.9° | 180.0° |
| C4 | N1 | C5 | H3 | 59.7° | 60.0° |
| C4 | N1 | C5 | H4 | 59.6° | 60.0° |
| N1 | C4 | N | H19 | 1.1° | 0.0° |
| N3 | C4 | N | C3 | 0.0° | 0.0° |
| C4 | N3 | C17 | C3 | 0.1° | 0.0° |
| C4 | N3 | C17 | N4 | 176.4° | 180.0° |
| N3 | C4 | N1 | H18 | 120.7° | 0.1° |
| N3 | C4 | N | H19 | 180.0° | 180.0° |
| N | C4 | N3 | C17 | 0.0° | 0.0° |
| C4 | N | C3 | H19 | 180.0° | 180.0° |
| C4 | N | C3 | C17 | 0.1° | 0.0° |
| C4 | N | C3 | C2 | 174.5° | 179.9° |
| N | C4 | N1 | H18 | 60.4° | 180.0° |
| N3 | C17 | C3 | N | 0.1° | 0.0° |
| N3 | C17 | C3 | N4 | 176.6° | 180.0° |
| N3 | C17 | C3 | C2 | 175.4° | 180.0° |
| N3 | C17 | N4 | C | 174.7° | 179.7° |
| N | C3 | C17 | C2 | 175.3° | 180.0° |
| N | C3 | C17 | N4 | 176.5° | 180.0° |
| N | C3 | C2 | C1 | 174.4° | 180.0° |
| N | C3 | C2 | H2 | 5.7° | 0.1° |
| C3 | C17 | N4 | C | 1.1° | 0.4° |
| C17 | C3 | C2 | C1 | 0.2° | 0.1° |
| C17 | C3 | C2 | H2 | 179.8° | 180.0° |
| C17 | C3 | N | H19 | 179.9° | 180.0° |
| N4 | C17 | C3 | C2 | 1.2° | 0.1° |
| C17 | N4 | C | C1 | 0.1° | 0.7° |
| C17 | N4 | C | F | 179.1° | 180.0° |
| C3 | C2 | C1 | H2 | 180.0° | 179.9° |
| C3 | C2 | C1 | C | 0.6° | 0.4° |
| C3 | C2 | C1 | H1 | 179.5° | 180.0° |
| C2 | C3 | N | H19 | 5.5° | 0.1° |
| N4 | C | C1 | C2 | 0.7° | 0.7° |
| N4 | C | C1 | F | 178.9° | 179.3° |
| N4 | C | C1 | H1 | 179.4° | 179.7° |
| C2 | C1 | C | H1 | 180.0° | 179.6° |
| C2 | C1 | C | F | 178.2° | 180.0° |
| C | C1 | C2 | H2 | 179.4° | 179.8° |
| F | C | C1 | H1 | 1.7° | 0.4° |
| H1 | C1 | C2 | H2 | 0.6° | 0.1° |
| H3 | C5 | C6 | H5 | 68.7° | 60.0° |
| H3 | C5 | C6 | H6 | 172.7° | 180.0° |
| H3 | C5 | N1 | H18 | 178.3° | 120.0° |
| H4 | C5 | C6 | H5 | 50.6° | 180.0° |
| H4 | C5 | C6 | H6 | 68.0° | 60.0° |
| H4 | C5 | N1 | H18 | 62.4° | 120.0° |
| H5 | C6 | C7 | H7 | 159.2° | 180.0° |
| H5 | C6 | C7 | H8 | 40.1° | 59.9° |
| H6 | C6 | C7 | H7 | 82.2° | 59.9° |
| H6 | C6 | C7 | H8 | 158.7° | 179.9° |
| H7 | C7 | N2 | H16 | 167.0° | 58.7° |
| H8 | C7 | N2 | H16 | 73.8° | 178.8° |
| H9 | C8 | C9 | H10 | 43.2° | 168.5° |
| H9 | C8 | C9 | H11 | 75.9° | 48.0° |
| H9 | C8 | N2 | H16 | 64.7° | 158.0° |
| H10 | C9 | C10 | H12 | 167.9° | 64.6° |
| H10 | C9 | C10 | H13 | 49.4° | 174.8° |
| H11 | C9 | C10 | H12 | 48.8° | 56.0° |
| H11 | C9 | C10 | H13 | 69.7° | 64.6° |
