3FS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C19 | sing | 1.74Å | 1.74Å | |
| C19 | C20 | doub | 1.38Å | 1.41Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.41Å | Aromatic |
| C20 | C15 | sing | 1.38Å | 1.41Å | Aromatic |
| C18 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.41Å | Aromatic |
| C15 | C13 | sing | 1.51Å | 1.54Å | |
| C17 | C16 | sing | 1.38Å | 1.41Å | Aromatic |
| C17 | CL2 | sing | 1.74Å | 1.76Å | |
| C13 | C12 | sing | 1.51Å | 1.52Å | |
| O14 | C12 | doub | 1.21Å | 1.23Å | |
| C12 | N9 | sing | 1.35Å | 1.37Å | |
| N9 | C8 | sing | 1.46Å | 1.48Å | |
| C8 | C6 | sing | 1.51Å | 1.54Å | |
| C8 | C10 | sing | 1.53Å | 1.57Å | |
| O7 | C6 | doub | 1.21Å | 1.23Å | |
| C11 | C10 | sing | 1.53Å | 1.56Å | |
| C6 | N5 | sing | 1.35Å | 1.37Å | |
| C10 | O26 | sing | 1.43Å | 1.44Å | |
| N5 | C4 | sing | 1.46Å | 1.46Å | |
| C4 | C2 | sing | 1.51Å | 1.52Å | |
| O3 | C2 | doub | 1.21Å | 1.23Å | |
| C2 | N1 | sing | 1.35Å | 1.36Å | |
| N1 | C23 | sing | 1.46Å | 1.47Å | |
| C24 | C23 | sing | 1.51Å | 1.48Å | |
| C24 | N25 | doub | 1.28Å | 1.21Å | |
| C11 | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C16 | H6 | sing | 1.08Å | 1.08Å | |
| C18 | H7 | sing | 1.08Å | 1.08Å | |
| C20 | H8 | sing | 1.08Å | 1.08Å | |
| C23 | H9 | sing | 1.09Å | 1.10Å | |
| C23 | H10 | sing | 1.09Å | 1.10Å | |
| C24 | H11 | sing | 1.08Å | 1.08Å | |
| N1 | H12 | sing | 0.97Å | 1.00Å | |
| C4 | H13 | sing | 1.09Å | 1.10Å | |
| C4 | H14 | sing | 1.09Å | 1.10Å | |
| N5 | H15 | sing | 0.97Å | 1.00Å | |
| C8 | H16 | sing | 1.09Å | 1.10Å | |
| N9 | H17 | sing | 0.97Å | 1.00Å | |
| C10 | H18 | sing | 1.09Å | 1.10Å | |
| N25 | H19 | sing | 0.97Å | 1.00Å | |
| O26 | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C19 | C20 | 119.6° | 120.0° |
| CL1 | C19 | C18 | 119.9° | 120.0° |
| C20 | C19 | C18 | 120.5° | 120.0° |
| C19 | C20 | C15 | 120.5° | 120.0° |
| C19 | C20 | H8 | 119.8° | 120.0° |
| C19 | C18 | C17 | 119.6° | 119.9° |
| C19 | C18 | H7 | 120.2° | 120.0° |
| C20 | C15 | C16 | 118.7° | 120.0° |
| C20 | C15 | C13 | 120.3° | 120.0° |
| C15 | C20 | H8 | 119.8° | 120.0° |
| C18 | C17 | C16 | 119.9° | 120.0° |
| C18 | C17 | CL2 | 119.9° | 120.0° |
| C17 | C18 | H7 | 120.2° | 120.1° |
| C16 | C15 | C13 | 120.8° | 120.0° |
| C15 | C16 | C17 | 120.8° | 120.0° |
| C15 | C16 | H6 | 119.6° | 120.0° |
| C15 | C13 | C12 | 106.6° | 109.5° |
| C15 | C13 | H4 | 110.2° | 109.4° |
| C15 | C13 | H5 | 110.2° | 109.5° |
| C16 | C17 | CL2 | 120.3° | 120.0° |
| C17 | C16 | H6 | 119.6° | 120.0° |
| C13 | C12 | O14 | 117.9° | 120.0° |
| C13 | C12 | N9 | 116.7° | 120.0° |
| C12 | C13 | H4 | 110.2° | 109.5° |
| C12 | C13 | H5 | 110.2° | 109.5° |
| O14 | C12 | N9 | 125.4° | 120.0° |
| C12 | N9 | C8 | 125.6° | 120.0° |
| C12 | N9 | H17 | 117.2° | 120.0° |
| N9 | C8 | C6 | 112.1° | 109.5° |
| N9 | C8 | C10 | 112.4° | 109.5° |
| N9 | C8 | H16 | 108.3° | 109.5° |
| C8 | N9 | H17 | 117.2° | 120.0° |
| C6 | C8 | C10 | 108.9° | 109.4° |
| C8 | C6 | O7 | 119.6° | 120.0° |
| C8 | C6 | N5 | 117.8° | 120.0° |
| C6 | C8 | H16 | 107.6° | 109.4° |
| C8 | C10 | C11 | 115.8° | 109.4° |
| C8 | C10 | O26 | 109.9° | 109.5° |
| C10 | C8 | H16 | 107.3° | 109.5° |
| C8 | C10 | H18 | 105.8° | 109.4° |
| O7 | C6 | N5 | 122.6° | 120.0° |
| C11 | C10 | O26 | 111.6° | 109.5° |
| C10 | C11 | H1 | 109.5° | 109.5° |
| C10 | C11 | H2 | 109.5° | 109.4° |
| C10 | C11 | H3 | 109.5° | 109.4° |
| C11 | C10 | H18 | 105.9° | 109.5° |
| C6 | N5 | C4 | 125.8° | 120.0° |
| C6 | N5 | H15 | 117.1° | 120.0° |
| O26 | C10 | H18 | 107.2° | 109.5° |
| C10 | O26 | H20 | 109.5° | 114.0° |
| N5 | C4 | C2 | 111.7° | 109.5° |
| N5 | C4 | H13 | 108.9° | 109.5° |
| N5 | C4 | H14 | 108.9° | 109.5° |
| C4 | N5 | H15 | 117.1° | 120.0° |
| C4 | C2 | O3 | 118.4° | 120.0° |
| C4 | C2 | N1 | 117.3° | 120.0° |
| C2 | C4 | H13 | 108.9° | 109.5° |
| C2 | C4 | H14 | 108.9° | 109.4° |
| O3 | C2 | N1 | 124.2° | 120.0° |
| C2 | N1 | C23 | 123.8° | 120.0° |
| C2 | N1 | H12 | 118.1° | 120.0° |
| N1 | C23 | C24 | 112.3° | 109.5° |
| N1 | C23 | H9 | 108.7° | 109.5° |
| N1 | C23 | H10 | 108.7° | 109.5° |
| C23 | N1 | H12 | 118.1° | 120.0° |
| C23 | C24 | N25 | 116.0° | 120.0° |
| C24 | C23 | H9 | 108.8° | 109.4° |
| C24 | C23 | H10 | 108.8° | 109.5° |
| C23 | C24 | H11 | 122.0° | 120.0° |
| N25 | C24 | H11 | 122.0° | 120.0° |
| C24 | N25 | H19 | 112.0° | 120.0° |
| H1 | C11 | H2 | 109.5° | 109.5° |
| H1 | C11 | H3 | 109.5° | 109.5° |
| H2 | C11 | H3 | 109.5° | 109.5° |
| H4 | C13 | H5 | 109.5° | 109.5° |
| H9 | C23 | H10 | 109.5° | 109.5° |
| H13 | C4 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C19 | C20 | C18 | 179.7° | 179.4° |
| CL1 | C19 | C20 | C15 | 179.8° | 180.0° |
| CL1 | C19 | C18 | C17 | 179.7° | 179.7° |
| CL1 | C19 | C18 | H7 | 0.2° | 0.3° |
| CL1 | C19 | C20 | H8 | 0.2° | 0.5° |
| C19 | C20 | C15 | H8 | 180.0° | 179.5° |
| C20 | C19 | C18 | C17 | 0.0° | 0.3° |
| C19 | C20 | C15 | C16 | 0.6° | 0.6° |
| C19 | C20 | C15 | C13 | 176.1° | 179.7° |
| C20 | C19 | C18 | H7 | 179.9° | 179.7° |
| C18 | C19 | C20 | C15 | 0.1° | 0.5° |
| C19 | C18 | C17 | H7 | 180.0° | 180.0° |
| C19 | C18 | C17 | C16 | 0.7° | 0.0° |
| C19 | C18 | C17 | CL2 | 179.6° | 179.9° |
| C18 | C19 | C20 | H8 | 179.9° | 180.0° |
| C20 | C15 | C16 | C13 | 175.4° | 179.8° |
| C20 | C15 | C16 | C17 | 1.4° | 0.3° |
| C20 | C15 | C13 | C12 | 77.9° | 90.3° |
| C20 | C15 | C13 | H4 | 41.7° | 149.7° |
| C20 | C15 | C13 | H5 | 162.6° | 29.8° |
| C20 | C15 | C16 | H6 | 178.7° | 179.7° |
| C18 | C17 | C16 | C15 | 1.4° | 0.0° |
| C18 | C17 | C16 | CL2 | 178.9° | 180.0° |
| C18 | C17 | C16 | H6 | 178.6° | 180.0° |
| C15 | C16 | C17 | H6 | 180.0° | 180.0° |
| C15 | C16 | C17 | CL2 | 179.7° | 179.9° |
| C16 | C15 | C13 | C12 | 97.5° | 90.0° |
| C16 | C15 | C13 | H4 | 143.0° | 30.0° |
| C16 | C15 | C13 | H5 | 22.1° | 150.0° |
| C16 | C15 | C20 | H8 | 179.4° | 179.9° |
| C13 | C15 | C16 | C17 | 176.8° | 179.9° |
| C15 | C13 | C12 | H4 | 119.6° | 120.0° |
| C15 | C13 | C12 | H5 | 119.5° | 120.0° |
| C15 | C13 | C12 | O14 | 87.2° | 0.3° |
| C15 | C13 | C12 | N9 | 90.6° | 180.0° |
| C15 | C13 | H4 | H5 | 121.3° | 120.0° |
| C13 | C15 | C16 | H6 | 3.2° | 0.0° |
| C13 | C15 | C20 | H8 | 4.0° | 0.2° |
| C16 | C17 | C18 | H7 | 179.3° | 180.0° |
| CL2 | C17 | C16 | H6 | 0.3° | 0.0° |
| CL2 | C17 | C18 | H7 | 0.4° | 0.1° |
| C13 | C12 | O14 | N9 | 177.6° | 179.7° |
| C13 | C12 | N9 | C8 | 177.9° | 180.0° |
| C12 | C13 | H4 | H5 | 121.3° | 120.0° |
| C13 | C12 | N9 | H17 | 2.2° | 0.0° |
| O14 | C12 | N9 | C8 | 0.3° | 0.3° |
| O14 | C12 | C13 | H4 | 32.4° | 120.3° |
| O14 | C12 | C13 | H5 | 153.3° | 119.7° |
| O14 | C12 | N9 | H17 | 179.7° | 179.7° |
| C12 | N9 | C8 | H17 | 180.0° | 180.0° |
| C12 | N9 | C8 | C6 | 129.2° | 155.0° |
| C12 | N9 | C8 | C10 | 107.7° | 85.0° |
| N9 | C12 | C13 | H4 | 149.8° | 60.0° |
| N9 | C12 | C13 | H5 | 28.9° | 60.0° |
| C12 | N9 | C8 | H16 | 10.7° | 35.0° |
| N9 | C8 | C6 | C10 | 125.0° | 120.0° |
| N9 | C8 | C6 | H16 | 119.0° | 120.0° |
| N9 | C8 | C10 | H16 | 119.0° | 120.1° |
| N9 | C8 | C6 | O7 | 7.2° | 19.6° |
| N9 | C8 | C10 | C11 | 58.3° | 60.6° |
| N9 | C8 | C6 | N5 | 171.2° | 160.5° |
| N9 | C8 | C10 | O26 | 69.3° | 59.4° |
| N9 | C8 | C10 | H18 | 175.2° | 179.5° |
| C6 | C8 | C10 | H16 | 116.2° | 120.0° |
| C8 | C6 | O7 | N5 | 178.3° | 179.9° |
| C6 | C8 | C10 | C11 | 176.9° | 179.4° |
| C6 | C8 | C10 | O26 | 55.5° | 60.6° |
| C8 | C6 | N5 | C4 | 178.0° | 174.9° |
| C8 | C6 | N5 | H15 | 2.0° | 5.0° |
| C6 | C8 | N9 | H17 | 50.8° | 25.0° |
| C6 | C8 | C10 | H18 | 60.0° | 59.5° |
| C10 | C8 | C6 | O7 | 132.2° | 100.4° |
| C8 | C10 | C11 | O26 | 126.7° | 120.0° |
| C8 | C10 | C11 | H18 | 116.9° | 119.9° |
| C10 | C8 | C6 | N5 | 46.2° | 79.5° |
| C8 | C10 | O26 | H18 | 114.6° | 120.0° |
| C8 | C10 | C11 | H1 | 180.0° | 66.7° |
| C8 | C10 | C11 | H2 | 60.0° | 173.3° |
| C8 | C10 | C11 | H3 | 60.0° | 53.3° |
| C10 | C8 | N9 | H17 | 72.3° | 95.0° |
| C8 | C10 | O26 | H20 | 180.0° | 60.0° |
| O7 | C6 | N5 | C4 | 0.4° | 5.2° |
| O7 | C6 | N5 | H15 | 179.7° | 174.9° |
| O7 | C6 | C8 | H16 | 111.8° | 139.6° |
| C11 | C10 | O26 | H18 | 115.6° | 120.0° |
| C10 | C11 | H1 | H2 | 120.0° | 120.0° |
| C10 | C11 | H1 | H3 | 120.0° | 119.9° |
| C10 | C11 | H2 | H3 | 120.0° | 119.9° |
| C11 | C10 | C8 | H16 | 60.7° | 59.5° |
| C11 | C10 | O26 | H20 | 50.1° | 180.0° |
| C6 | N5 | C4 | H15 | 180.0° | 179.9° |
| C6 | N5 | C4 | C2 | 169.5° | 180.0° |
| C6 | N5 | C4 | H13 | 70.2° | 60.1° |
| C6 | N5 | C4 | H14 | 49.1° | 60.0° |
| N5 | C6 | C8 | H16 | 69.8° | 40.4° |
| O26 | C10 | C11 | H1 | 53.2° | 53.3° |
| O26 | C10 | C11 | H2 | 173.3° | 66.7° |
| O26 | C10 | C11 | H3 | 66.7° | 173.3° |
| O26 | C10 | C8 | H16 | 171.7° | 179.5° |
| N5 | C4 | C2 | H13 | 120.3° | 120.0° |
| N5 | C4 | C2 | H14 | 120.3° | 120.0° |
| N5 | C4 | C2 | O3 | 32.3° | 0.0° |
| N5 | C4 | C2 | N1 | 148.7° | 180.0° |
| N5 | C4 | H13 | H14 | 119.0° | 120.1° |
| C4 | C2 | O3 | N1 | 178.9° | 180.0° |
| C4 | C2 | N1 | C23 | 178.3° | 180.0° |
| C4 | C2 | N1 | H12 | 1.7° | 0.0° |
| C2 | C4 | H13 | H14 | 119.0° | 120.0° |
| C2 | C4 | N5 | H15 | 10.6° | 0.1° |
| O3 | C2 | N1 | C23 | 0.7° | 0.0° |
| O3 | C2 | N1 | H12 | 179.3° | 180.0° |
| O3 | C2 | C4 | H13 | 152.6° | 120.0° |
| O3 | C2 | C4 | H14 | 88.0° | 120.0° |
| C2 | N1 | C23 | H12 | 180.0° | 180.0° |
| C2 | N1 | C23 | C24 | 85.4° | 180.0° |
| C2 | N1 | C23 | H9 | 35.1° | 60.1° |
| C2 | N1 | C23 | H10 | 154.2° | 60.0° |
| N1 | C2 | C4 | H13 | 28.3° | 60.0° |
| N1 | C2 | C4 | H14 | 91.0° | 60.0° |
| N1 | C23 | C24 | H9 | 120.4° | 120.0° |
| N1 | C23 | C24 | H10 | 120.4° | 120.0° |
| N1 | C23 | C24 | N25 | 133.0° | 125.0° |
| N1 | C23 | H9 | H10 | 118.7° | 120.0° |
| N1 | C23 | C24 | H11 | 47.0° | 55.0° |
| C23 | C24 | N25 | H11 | 180.0° | 180.0° |
| C24 | C23 | H9 | H10 | 118.7° | 120.0° |
| C24 | C23 | N1 | H12 | 94.6° | 0.0° |
| C23 | C24 | N25 | H19 | 180.0° | 180.0° |
| N25 | C24 | C23 | H9 | 106.6° | 115.0° |
| N25 | C24 | C23 | H10 | 12.6° | 5.0° |
| H1 | C11 | H2 | H3 | 120.0° | 120.1° |
| H1 | C11 | C10 | H18 | 63.1° | 173.4° |
| H2 | C11 | C10 | H18 | 56.9° | 53.4° |
| H3 | C11 | C10 | H18 | 176.9° | 66.6° |
| H9 | C23 | C24 | H11 | 73.4° | 65.0° |
| H9 | C23 | N1 | H12 | 144.9° | 119.9° |
| H10 | C23 | C24 | H11 | 167.4° | 175.0° |
| H10 | C23 | N1 | H12 | 25.8° | 120.1° |
| H11 | C24 | N25 | H19 | 0.0° | 0.0° |
| H13 | C4 | N5 | H15 | 109.7° | 120.0° |
| H14 | C4 | N5 | H15 | 130.9° | 119.9° |
| H16 | C8 | N9 | H17 | 169.4° | 145.0° |
| H16 | C8 | C10 | H18 | 56.2° | 60.5° |
| H18 | C10 | O26 | H20 | 65.4° | 60.0° |
