4RC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C8 | sing | 1.53Å | 1.53Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| CL1 | C14 | sing | 1.74Å | 1.74Å | |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C16 | C11 | doub | 1.38Å | 1.41Å | Aromatic |
| C16 | C8 | sing | 1.51Å | 1.52Å | |
| C12 | C11 | sing | 1.40Å | 1.40Å | Aromatic |
| C12 | CL | sing | 1.74Å | 1.74Å | |
| C11 | N3 | sing | 1.40Å | 1.39Å | |
| C8 | N2 | sing | 1.47Å | 1.47Å | |
| N3 | C10 | sing | 1.46Å | 1.46Å | |
| N2 | C7 | sing | 1.47Å | 1.47Å | |
| C7 | C6 | sing | 1.53Å | 1.51Å | |
| C6 | C5 | sing | 1.53Å | 1.51Å | |
| C5 | N1 | sing | 1.47Å | 1.46Å | |
| N1 | C4 | sing | 1.38Å | 1.33Å | |
| C4 | N4 | sing | 1.37Å | 1.35Å | Aromatic |
| C4 | N | doub | 1.31Å | 1.32Å | Aromatic |
| N4 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| N | C3 | sing | 1.36Å | 1.39Å | Aromatic |
| C17 | C3 | doub | 1.41Å | 1.39Å | Aromatic |
| C17 | N5 | sing | 1.32Å | 1.34Å | Aromatic |
| C3 | C2 | sing | 1.40Å | 1.39Å | Aromatic |
| N5 | C | doub | 1.32Å | 1.40Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C | C1 | sing | 1.39Å | 1.38Å | Aromatic |
| C | F | sing | 1.35Å | 1.35Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| N2 | H2 | sing | 1.01Å | 1.00Å | |
| N4 | H4 | sing | 0.97Å | 1.00Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C7 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H14 | sing | 1.08Å | 1.08Å | |
| N3 | H15 | sing | 1.01Å | 1.00Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| C10 | H17 | sing | 1.09Å | 1.10Å | |
| C8 | H18 | sing | 1.09Å | 1.10Å | |
| N1 | H19 | sing | 0.97Å | 1.00Å | |
| C2 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C9 | C10 | 111.0° | 108.0° |
| C9 | C8 | C16 | 109.6° | 109.7° |
| C9 | C8 | N2 | 107.8° | 109.4° |
| C8 | C9 | H11 | 109.1° | 109.8° |
| C8 | C9 | H12 | 109.1° | 109.8° |
| C9 | C8 | H18 | 109.4° | 109.5° |
| C9 | C10 | N3 | 111.4° | 108.7° |
| C10 | C9 | H11 | 109.1° | 109.7° |
| C10 | C9 | H12 | 109.1° | 109.7° |
| C9 | C10 | H16 | 109.0° | 109.7° |
| C9 | C10 | H17 | 109.0° | 109.5° |
| CL1 | C14 | C15 | 119.3° | 120.1° |
| CL1 | C14 | C13 | 119.0° | 120.0° |
| C15 | C14 | C13 | 121.6° | 119.8° |
| C14 | C15 | C16 | 120.1° | 120.6° |
| C14 | C15 | H14 | 119.9° | 119.7° |
| C14 | C13 | C12 | 118.5° | 119.9° |
| C14 | C13 | H13 | 120.7° | 120.0° |
| C15 | C16 | C11 | 119.2° | 119.8° |
| C15 | C16 | C8 | 120.0° | 118.2° |
| C16 | C15 | H14 | 119.9° | 119.7° |
| C13 | C12 | C11 | 121.9° | 120.4° |
| C13 | C12 | CL | 118.0° | 119.8° |
| C12 | C13 | H13 | 120.7° | 120.1° |
| C11 | C16 | C8 | 120.8° | 122.0° |
| C16 | C11 | C12 | 118.7° | 119.4° |
| C16 | C11 | N3 | 119.9° | 122.9° |
| C16 | C8 | N2 | 110.5° | 109.4° |
| C16 | C8 | H18 | 109.4° | 109.4° |
| C11 | C12 | CL | 120.1° | 119.8° |
| C12 | C11 | N3 | 121.5° | 117.7° |
| C11 | N3 | C10 | 122.9° | 113.1° |
| C11 | N3 | H15 | 106.0° | 111.0° |
| C8 | N2 | C7 | 114.2° | 110.9° |
| C8 | N2 | H2 | 108.3° | 111.0° |
| N2 | C8 | H18 | 110.1° | 109.5° |
| C10 | N3 | H15 | 106.0° | 111.0° |
| N3 | C10 | H16 | 109.0° | 109.6° |
| N3 | C10 | H17 | 109.0° | 109.6° |
| N2 | C7 | C6 | 112.0° | 109.5° |
| C7 | N2 | H2 | 108.3° | 111.0° |
| N2 | C7 | H9 | 108.8° | 109.5° |
| N2 | C7 | H10 | 108.9° | 109.5° |
| C7 | C6 | C5 | 114.0° | 109.5° |
| C7 | C6 | H7 | 108.4° | 109.5° |
| C7 | C6 | H8 | 108.3° | 109.4° |
| C6 | C7 | H9 | 108.8° | 109.5° |
| C6 | C7 | H10 | 108.8° | 109.5° |
| C6 | C5 | N1 | 111.1° | 109.5° |
| C6 | C5 | H5 | 109.1° | 109.5° |
| C6 | C5 | H6 | 109.1° | 109.5° |
| C5 | C6 | H7 | 108.3° | 109.5° |
| C5 | C6 | H8 | 108.4° | 109.5° |
| C5 | N1 | C4 | 125.5° | 120.0° |
| N1 | C5 | H5 | 109.0° | 109.5° |
| N1 | C5 | H6 | 109.1° | 109.5° |
| C5 | N1 | H19 | 105.3° | 120.0° |
| N1 | C4 | N4 | 121.0° | 125.1° |
| N1 | C4 | N | 125.3° | 125.1° |
| C4 | N1 | H19 | 105.3° | 120.0° |
| N4 | C4 | N | 113.7° | 109.8° |
| C4 | N4 | C17 | 106.6° | 107.4° |
| C4 | N4 | H4 | 126.7° | 126.3° |
| C4 | N | C3 | 104.2° | 109.5° |
| N4 | C17 | C3 | 105.7° | 106.0° |
| N4 | C17 | N5 | 128.8° | 133.6° |
| C17 | N4 | H4 | 126.7° | 126.3° |
| N | C3 | C17 | 109.8° | 107.3° |
| N | C3 | C2 | 131.5° | 133.6° |
| C3 | C17 | N5 | 125.4° | 120.4° |
| C17 | C3 | C2 | 118.2° | 119.1° |
| C17 | N5 | C | 113.0° | 121.6° |
| C3 | C2 | C1 | 120.2° | 118.2° |
| C3 | C2 | H21 | 119.9° | 120.9° |
| N5 | C | C1 | 126.8° | 121.3° |
| N5 | C | F | 114.2° | 119.4° |
| C2 | C1 | C | 116.4° | 119.5° |
| C2 | C1 | H1 | 121.8° | 120.2° |
| C1 | C2 | H21 | 119.9° | 120.9° |
| C1 | C | F | 119.0° | 119.3° |
| C | C1 | H1 | 121.8° | 120.3° |
| H5 | C5 | H6 | 109.5° | 109.5° |
| H7 | C6 | H8 | 109.5° | 109.4° |
| H9 | C7 | H10 | 109.4° | 109.4° |
| H11 | C9 | H12 | 109.5° | 109.8° |
| H16 | C10 | H17 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C9 | C10 | H11 | 120.2° | 119.6° |
| C8 | C9 | C10 | H12 | 120.2° | 119.6° |
| C9 | C8 | C16 | C15 | 152.1° | 164.3° |
| C9 | C8 | C16 | C11 | 28.5° | 16.1° |
| C9 | C8 | C16 | N2 | 118.6° | 120.0° |
| C9 | C8 | C16 | H18 | 119.9° | 120.1° |
| C9 | C8 | N2 | H18 | 119.2° | 120.0° |
| C8 | C9 | C10 | N3 | 52.4° | 68.2° |
| C9 | C8 | N2 | C7 | 159.9° | 85.9° |
| C9 | C8 | N2 | H2 | 39.1° | 38.0° |
| C8 | C9 | H11 | H12 | 119.3° | 120.8° |
| C8 | C9 | C10 | H16 | 67.9° | 172.0° |
| C8 | C9 | C10 | H17 | 172.7° | 51.5° |
| C10 | C9 | C8 | C16 | 53.3° | 47.4° |
| C9 | C10 | N3 | C11 | 25.4° | 53.4° |
| C10 | C9 | C8 | N2 | 67.0° | 167.4° |
| C9 | C10 | N3 | H16 | 120.3° | 119.8° |
| C9 | C10 | N3 | H17 | 120.3° | 119.7° |
| C10 | C9 | H11 | H12 | 119.3° | 120.7° |
| C9 | C10 | N3 | H15 | 96.5° | 178.9° |
| C9 | C10 | H16 | H17 | 119.1° | 120.4° |
| C10 | C9 | C8 | H18 | 173.3° | 72.6° |
| CL1 | C14 | C15 | C13 | 179.0° | 179.9° |
| CL1 | C14 | C15 | C16 | 178.6° | 180.0° |
| CL1 | C14 | C13 | C12 | 179.0° | 179.9° |
| CL1 | C14 | C13 | H13 | 1.0° | 0.0° |
| CL1 | C14 | C15 | H14 | 1.5° | 0.1° |
| C14 | C15 | C16 | H14 | 180.0° | 179.9° |
| C15 | C14 | C13 | C12 | 0.0° | 0.2° |
| C14 | C15 | C16 | C11 | 0.6° | 0.3° |
| C14 | C15 | C16 | C8 | 178.8° | 179.4° |
| C15 | C14 | C13 | H13 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.4° | 0.1° |
| C14 | C13 | C12 | H13 | 180.0° | 179.9° |
| C14 | C13 | C12 | C11 | 0.2° | 0.1° |
| C14 | C13 | C12 | CL | 179.9° | 180.0° |
| C13 | C14 | C15 | H14 | 179.6° | 180.0° |
| C15 | C16 | C11 | C8 | 179.4° | 179.6° |
| C15 | C16 | C11 | C12 | 0.5° | 0.4° |
| C15 | C16 | C11 | N3 | 179.4° | 179.1° |
| C15 | C16 | C8 | N2 | 89.3° | 44.3° |
| C15 | C16 | C8 | H18 | 32.2° | 75.6° |
| C13 | C12 | C11 | C16 | 0.1° | 0.3° |
| C13 | C12 | C11 | CL | 179.7° | 180.0° |
| C13 | C12 | C11 | N3 | 179.8° | 179.3° |
| C16 | C11 | C12 | N3 | 179.9° | 179.5° |
| C16 | C11 | C12 | CL | 179.6° | 179.7° |
| C11 | C16 | C8 | N2 | 90.2° | 136.1° |
| C16 | C11 | N3 | C10 | 0.7° | 20.5° |
| C11 | C16 | C15 | H14 | 179.3° | 179.7° |
| C16 | C11 | N3 | H15 | 122.6° | 146.0° |
| C11 | C16 | C8 | H18 | 148.4° | 104.0° |
| C8 | C16 | C11 | C12 | 178.9° | 179.2° |
| C8 | C16 | C11 | N3 | 1.2° | 1.3° |
| C16 | C8 | N2 | H18 | 121.0° | 119.9° |
| C16 | C8 | N2 | C7 | 80.4° | 154.0° |
| C16 | C8 | N2 | H2 | 158.9° | 82.2° |
| C16 | C8 | C9 | H11 | 173.5° | 167.0° |
| C16 | C8 | C9 | H12 | 67.0° | 72.2° |
| C8 | C16 | C15 | H14 | 1.2° | 0.7° |
| C12 | C11 | N3 | C10 | 179.2° | 160.0° |
| C11 | C12 | C13 | H13 | 179.8° | 180.0° |
| C12 | C11 | N3 | H15 | 57.3° | 34.5° |
| CL | C12 | C11 | N3 | 0.5° | 0.8° |
| CL | C12 | C13 | H13 | 0.1° | 0.1° |
| C11 | N3 | C10 | H15 | 121.9° | 125.5° |
| C11 | N3 | C10 | H16 | 94.9° | 173.2° |
| C11 | N3 | C10 | H17 | 145.7° | 66.3° |
| C8 | N2 | C7 | H2 | 120.7° | 123.9° |
| C8 | N2 | C7 | C6 | 176.6° | 174.8° |
| C8 | N2 | C7 | H9 | 63.0° | 54.8° |
| C8 | N2 | C7 | H10 | 56.2° | 65.1° |
| N2 | C8 | C9 | H11 | 53.2° | 73.0° |
| N2 | C8 | C9 | H12 | 172.7° | 47.8° |
| N3 | C10 | C9 | H11 | 172.6° | 172.2° |
| N3 | C10 | C9 | H12 | 67.8° | 51.5° |
| N3 | C10 | H16 | H17 | 119.1° | 120.4° |
| N2 | C7 | C6 | H9 | 120.4° | 120.0° |
| N2 | C7 | C6 | H10 | 120.4° | 120.0° |
| N2 | C7 | C6 | C5 | 151.3° | 180.0° |
| N2 | C7 | C6 | H7 | 88.0° | 60.0° |
| N2 | C7 | C6 | H8 | 30.6° | 60.0° |
| N2 | C7 | H9 | H10 | 118.8° | 120.0° |
| C7 | N2 | C8 | H18 | 40.6° | 34.1° |
| C7 | C6 | C5 | H7 | 120.7° | 120.0° |
| C7 | C6 | C5 | H8 | 120.7° | 120.0° |
| C7 | C6 | C5 | N1 | 85.7° | 180.0° |
| C6 | C7 | N2 | H2 | 55.8° | 61.3° |
| C7 | C6 | C5 | H5 | 34.5° | 60.0° |
| C7 | C6 | C5 | H6 | 154.1° | 60.0° |
| C7 | C6 | H7 | H8 | 117.9° | 119.9° |
| C6 | C7 | H9 | H10 | 118.8° | 120.0° |
| C6 | C5 | N1 | H5 | 120.2° | 120.0° |
| C6 | C5 | N1 | H6 | 120.2° | 120.0° |
| C6 | C5 | N1 | C4 | 172.1° | 180.0° |
| C6 | C5 | H5 | H6 | 119.3° | 120.0° |
| C5 | C6 | H7 | H8 | 117.9° | 120.0° |
| C5 | C6 | C7 | H9 | 30.9° | 60.0° |
| C5 | C6 | C7 | H10 | 88.2° | 60.0° |
| C6 | C5 | N1 | H19 | 50.0° | 0.0° |
| C5 | N1 | C4 | H19 | 122.1° | 180.0° |
| C5 | N1 | C4 | N4 | 1.5° | 0.0° |
| C5 | N1 | C4 | N | 178.6° | 180.0° |
| N1 | C5 | H5 | H6 | 119.2° | 120.0° |
| N1 | C5 | C6 | H7 | 153.6° | 60.0° |
| N1 | C5 | C6 | H8 | 35.0° | 60.0° |
| N1 | C4 | N4 | N | 179.9° | 179.9° |
| N1 | C4 | N4 | C17 | 179.4° | 179.9° |
| N1 | C4 | N | C3 | 179.7° | 179.9° |
| N1 | C4 | N4 | H4 | 0.6° | 0.0° |
| C4 | N1 | C5 | H5 | 67.6° | 60.0° |
| C4 | N1 | C5 | H6 | 51.9° | 60.0° |
| C4 | N4 | C17 | H4 | 180.0° | 179.9° |
| N4 | C4 | N | C3 | 0.2° | 0.0° |
| C4 | N4 | C17 | C3 | 0.5° | 0.0° |
| C4 | N4 | C17 | N5 | 174.7° | 179.6° |
| N4 | C4 | N1 | H19 | 123.6° | 180.0° |
| N | C4 | N4 | C17 | 0.5° | 0.0° |
| C4 | N | C3 | C17 | 0.1° | 0.0° |
| C4 | N | C3 | C2 | 172.1° | 180.0° |
| N | C4 | N4 | H4 | 179.5° | 179.9° |
| N | C4 | N1 | H19 | 56.5° | 0.1° |
| N4 | C17 | C3 | N | 0.4° | 0.0° |
| N4 | C17 | C3 | N5 | 175.4° | 179.7° |
| N4 | C17 | C3 | C2 | 173.6° | 180.0° |
| N4 | C17 | N5 | C | 172.5° | 180.0° |
| N | C3 | C17 | C2 | 173.2° | 180.0° |
| N | C3 | C17 | N5 | 175.0° | 179.7° |
| N | C3 | C2 | C1 | 171.7° | 180.0° |
| N | C3 | C2 | H21 | 8.3° | 0.0° |
| C3 | C17 | N5 | C | 1.8° | 0.4° |
| C17 | C3 | C2 | C1 | 0.3° | 0.0° |
| C3 | C17 | N4 | H4 | 179.5° | 180.0° |
| C17 | C3 | C2 | H21 | 179.7° | 180.0° |
| N5 | C17 | C3 | C2 | 1.8° | 0.3° |
| C17 | N5 | C | C1 | 0.5° | 0.1° |
| C17 | N5 | C | F | 179.9° | 180.0° |
| N5 | C17 | N4 | H4 | 5.3° | 0.3° |
| C3 | C2 | C1 | H21 | 180.0° | 180.0° |
| C3 | C2 | C1 | C | 0.9° | 0.2° |
| C3 | C2 | C1 | H1 | 179.1° | 180.0° |
| N5 | C | C1 | C2 | 0.8° | 0.2° |
| N5 | C | C1 | F | 179.4° | 179.9° |
| N5 | C | C1 | H1 | 179.2° | 179.9° |
| C2 | C1 | C | H1 | 180.0° | 179.8° |
| C2 | C1 | C | F | 178.6° | 179.7° |
| C | C1 | C2 | H21 | 179.1° | 179.7° |
| F | C | C1 | H1 | 1.4° | 0.0° |
| H1 | C1 | C2 | H21 | 0.9° | 0.0° |
| H2 | N2 | C7 | H9 | 176.2° | 178.7° |
| H2 | N2 | C7 | H10 | 64.6° | 58.8° |
| H2 | N2 | C8 | H18 | 80.1° | 158.0° |
| H5 | C5 | C6 | H7 | 86.2° | 60.0° |
| H5 | C5 | C6 | H8 | 155.2° | 180.0° |
| H5 | C5 | N1 | H19 | 170.2° | 120.0° |
| H6 | C5 | C6 | H7 | 33.4° | 179.9° |
| H6 | C5 | C6 | H8 | 85.3° | 60.0° |
| H6 | C5 | N1 | H19 | 70.2° | 120.0° |
| H7 | C6 | C7 | H9 | 151.6° | 60.0° |
| H7 | C6 | C7 | H10 | 32.4° | 180.0° |
| H8 | C6 | C7 | H9 | 89.7° | 180.0° |
| H8 | C6 | C7 | H10 | 151.1° | 60.1° |
| H11 | C9 | C10 | H16 | 52.3° | 52.4° |
| H11 | C9 | C10 | H17 | 67.1° | 68.1° |
| H11 | C9 | C8 | H18 | 66.5° | 47.0° |
| H12 | C9 | C10 | H16 | 171.9° | 68.3° |
| H12 | C9 | C10 | H17 | 52.5° | 171.2° |
| H12 | C9 | C8 | H18 | 53.0° | 167.8° |
| H15 | N3 | C10 | H16 | 143.2° | 61.3° |
| H15 | N3 | C10 | H17 | 23.8° | 59.2° |
