4YF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | N13 | doub | 1.32Å | 1.33Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| N13 | C14 | sing | 1.32Å | 1.32Å | Aromatic |
| C11 | C10 | sing | 1.51Å | 1.50Å | |
| C11 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.54Å | 1.51Å | |
| C14 | CL | sing | 1.74Å | 1.74Å | |
| C14 | C16 | doub | 1.38Å | 1.37Å | Aromatic |
| C17 | C16 | sing | 1.40Å | 1.38Å | Aromatic |
| C17 | N8 | sing | 1.39Å | 1.41Å | |
| C9 | N8 | sing | 1.47Å | 1.49Å | |
| N8 | C6 | sing | 1.35Å | 1.38Å | |
| C6 | O7 | doub | 1.21Å | 1.23Å | |
| C6 | C5 | sing | 1.51Å | 1.52Å | |
| C5 | N4 | sing | 1.47Å | 1.47Å | |
| N4 | C3 | sing | 1.47Å | 1.47Å | |
| N4 | C18 | sing | 1.47Å | 1.47Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| C18 | C19 | sing | 1.53Å | 1.52Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C2 | N20 | sing | 1.47Å | 1.50Å | |
| C19 | N20 | sing | 1.47Å | 1.49Å | |
| C1 | H21 | sing | 1.09Å | 1.10Å | |
| C1 | H23 | sing | 1.09Å | 1.10Å | |
| C1 | H22 | sing | 1.09Å | 1.10Å | |
| C2 | H24 | sing | 1.09Å | 1.10Å | |
| C3 | H25 | sing | 1.09Å | 1.10Å | |
| C3 | H26 | sing | 1.09Å | 1.10Å | |
| C5 | H28 | sing | 1.09Å | 1.10Å | |
| C5 | H27 | sing | 1.09Å | 1.10Å | |
| C10 | H31 | sing | 1.09Å | 1.10Å | |
| C10 | H32 | sing | 1.09Å | 1.10Å | |
| C12 | H33 | sing | 1.08Å | 1.08Å | |
| C16 | H34 | sing | 1.08Å | 1.08Å | |
| C19 | H37 | sing | 1.09Å | 1.10Å | |
| C19 | H38 | sing | 1.09Å | 1.10Å | |
| C9 | H29 | sing | 1.09Å | 1.10Å | |
| C9 | H30 | sing | 1.09Å | 1.10Å | |
| C18 | H36 | sing | 1.09Å | 1.10Å | |
| C18 | H35 | sing | 1.09Å | 1.10Å | |
| N20 | H40 | sing | 1.01Å | 1.00Å | |
| N20 | H39 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N13 | C12 | C11 | 122.2° | 120.7° |
| C12 | N13 | C14 | 117.7° | 121.7° |
| N13 | C12 | H33 | 118.9° | 119.7° |
| C12 | C11 | C10 | 131.6° | 131.9° |
| C12 | C11 | C17 | 118.3° | 119.7° |
| C11 | C12 | H33 | 118.9° | 119.6° |
| N13 | C14 | CL | 115.9° | 119.5° |
| N13 | C14 | C16 | 125.1° | 121.0° |
| C10 | C11 | C17 | 110.1° | 108.4° |
| C11 | C10 | C9 | 103.7° | 104.5° |
| C11 | C10 | H31 | 110.9° | 110.4° |
| C11 | C10 | H32 | 110.9° | 110.5° |
| C11 | C17 | C16 | 120.1° | 117.8° |
| C11 | C17 | N8 | 109.0° | 111.8° |
| C10 | C9 | N8 | 104.1° | 105.2° |
| C9 | C10 | H31 | 110.9° | 110.4° |
| C9 | C10 | H32 | 110.9° | 110.4° |
| C10 | C9 | H29 | 110.8° | 110.3° |
| C10 | C9 | H30 | 110.8° | 110.3° |
| CL | C14 | C16 | 119.0° | 119.5° |
| C14 | C16 | C17 | 116.6° | 119.1° |
| C14 | C16 | H34 | 121.7° | 120.4° |
| C16 | C17 | N8 | 131.0° | 130.4° |
| C17 | C16 | H34 | 121.7° | 120.5° |
| C17 | N8 | C9 | 109.2° | 110.0° |
| C17 | N8 | C6 | 126.2° | 125.0° |
| C9 | N8 | C6 | 124.5° | 125.0° |
| N8 | C9 | H29 | 110.8° | 110.2° |
| N8 | C9 | H30 | 110.8° | 110.3° |
| N8 | C6 | O7 | 121.8° | 120.0° |
| N8 | C6 | C5 | 117.1° | 120.0° |
| O7 | C6 | C5 | 121.1° | 120.0° |
| C6 | C5 | N4 | 116.3° | 109.4° |
| C6 | C5 | H28 | 107.7° | 109.5° |
| C6 | C5 | H27 | 107.7° | 109.5° |
| C5 | N4 | C3 | 113.7° | 111.0° |
| C5 | N4 | C18 | 113.6° | 111.0° |
| N4 | C5 | H28 | 107.8° | 109.5° |
| N4 | C5 | H27 | 107.8° | 109.5° |
| C3 | N4 | C18 | 111.2° | 110.8° |
| N4 | C3 | C2 | 111.9° | 109.3° |
| N4 | C3 | H25 | 108.9° | 109.5° |
| N4 | C3 | H26 | 108.9° | 109.5° |
| N4 | C18 | C19 | 110.4° | 109.3° |
| N4 | C18 | H36 | 109.2° | 109.5° |
| N4 | C18 | H35 | 109.2° | 109.5° |
| C3 | C2 | C1 | 112.4° | 109.5° |
| C3 | C2 | N20 | 108.7° | 109.5° |
| C3 | C2 | H24 | 108.6° | 109.5° |
| C2 | C3 | H25 | 108.9° | 109.5° |
| C2 | C3 | H26 | 108.9° | 109.5° |
| C18 | C19 | N20 | 110.1° | 109.5° |
| C18 | C19 | H37 | 109.3° | 109.5° |
| C18 | C19 | H38 | 109.3° | 109.5° |
| C19 | C18 | H36 | 109.2° | 109.5° |
| C19 | C18 | H35 | 109.2° | 109.5° |
| C1 | C2 | N20 | 109.5° | 109.5° |
| C2 | C1 | H21 | 109.5° | 109.5° |
| C2 | C1 | H23 | 109.5° | 109.5° |
| C2 | C1 | H22 | 109.5° | 109.4° |
| C1 | C2 | H24 | 108.7° | 109.5° |
| C2 | N20 | C19 | 112.7° | 109.5° |
| N20 | C2 | H24 | 108.9° | 109.4° |
| C2 | N20 | H40 | 108.7° | 109.4° |
| C2 | N20 | H39 | 108.6° | 109.4° |
| N20 | C19 | H37 | 109.3° | 109.5° |
| N20 | C19 | H38 | 109.3° | 109.5° |
| C19 | N20 | H40 | 108.6° | 109.5° |
| C19 | N20 | H39 | 108.7° | 109.5° |
| H21 | C1 | H23 | 109.5° | 109.5° |
| H21 | C1 | H22 | 109.5° | 109.5° |
| H23 | C1 | H22 | 109.4° | 109.5° |
| H25 | C3 | H26 | 109.5° | 109.5° |
| H28 | C5 | H27 | 109.5° | 109.5° |
| H31 | C10 | H32 | 109.5° | 110.4° |
| H37 | C19 | H38 | 109.4° | 109.4° |
| H29 | C9 | H30 | 109.5° | 110.4° |
| H36 | C18 | H35 | 109.5° | 109.5° |
| H40 | N20 | H39 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N13 | C12 | C11 | H33 | 180.0° | 179.9° |
| N13 | C12 | C11 | C10 | 180.0° | 180.0° |
| N13 | C12 | C11 | C17 | 0.0° | 0.0° |
| C12 | N13 | C14 | CL | 180.0° | 180.0° |
| C12 | N13 | C14 | C16 | 0.0° | 0.0° |
| C11 | C12 | N13 | C14 | 0.0° | 0.0° |
| C12 | C11 | C10 | C17 | 180.0° | 179.9° |
| C12 | C11 | C10 | C9 | 168.1° | 180.0° |
| C12 | C11 | C17 | C16 | 0.0° | 0.1° |
| C12 | C11 | C17 | N8 | 180.0° | 180.0° |
| C12 | C11 | C10 | H31 | 49.0° | 61.2° |
| C12 | C11 | C10 | H32 | 72.8° | 61.2° |
| N13 | C14 | CL | C16 | 180.0° | 180.0° |
| N13 | C14 | C16 | C17 | 0.0° | 0.1° |
| C14 | N13 | C12 | H33 | 180.0° | 180.0° |
| N13 | C14 | C16 | H34 | 180.0° | 179.9° |
| C11 | C10 | C9 | H31 | 119.1° | 118.8° |
| C11 | C10 | C9 | H32 | 119.1° | 118.9° |
| C10 | C11 | C17 | C16 | 180.0° | 180.0° |
| C10 | C11 | C17 | N8 | 0.0° | 0.0° |
| C11 | C10 | C9 | N8 | 18.4° | 0.0° |
| C11 | C10 | H31 | H32 | 122.7° | 122.5° |
| C10 | C11 | C12 | H33 | 0.0° | 0.1° |
| C11 | C10 | C9 | H29 | 100.8° | 118.9° |
| C11 | C10 | C9 | H30 | 137.5° | 118.9° |
| C17 | C11 | C10 | C9 | 11.9° | 0.0° |
| C11 | C17 | C16 | C14 | 0.0° | 0.1° |
| C11 | C17 | C16 | N8 | 180.0° | 180.0° |
| C11 | C17 | N8 | C9 | 12.5° | 0.0° |
| C11 | C17 | N8 | C6 | 171.8° | 180.0° |
| C17 | C11 | C10 | H31 | 131.0° | 118.7° |
| C17 | C11 | C10 | H32 | 107.1° | 118.8° |
| C17 | C11 | C12 | H33 | 180.0° | 180.0° |
| C11 | C17 | C16 | H34 | 180.0° | 179.9° |
| C10 | C9 | N8 | C17 | 19.5° | 0.0° |
| C10 | C9 | N8 | H29 | 119.2° | 118.9° |
| C10 | C9 | N8 | H30 | 119.1° | 118.9° |
| C10 | C9 | N8 | C6 | 164.7° | 180.0° |
| C9 | C10 | H31 | H32 | 122.7° | 122.4° |
| C10 | C9 | H29 | H30 | 122.5° | 122.2° |
| CL | C14 | C16 | C17 | 180.0° | 180.0° |
| CL | C14 | C16 | H34 | 0.0° | 0.0° |
| C14 | C16 | C17 | H34 | 180.0° | 180.0° |
| C14 | C16 | C17 | N8 | 180.0° | 180.0° |
| C16 | C17 | N8 | C9 | 167.5° | 180.0° |
| C16 | C17 | N8 | C6 | 8.2° | 0.0° |
| C17 | N8 | C9 | C6 | 175.8° | 180.0° |
| C17 | N8 | C6 | O7 | 1.4° | 180.0° |
| C17 | N8 | C6 | C5 | 178.7° | 0.0° |
| N8 | C17 | C16 | H34 | 0.0° | 0.0° |
| C17 | N8 | C9 | H29 | 99.7° | 118.9° |
| C17 | N8 | C9 | H30 | 138.6° | 119.0° |
| C9 | N8 | C6 | O7 | 173.6° | 0.0° |
| C9 | N8 | C6 | C5 | 6.3° | 180.0° |
| N8 | C9 | C10 | H31 | 137.4° | 118.8° |
| N8 | C9 | C10 | H32 | 100.7° | 118.9° |
| N8 | C9 | H29 | H30 | 122.5° | 122.1° |
| N8 | C6 | O7 | C5 | 179.9° | 180.0° |
| N8 | C6 | C5 | N4 | 172.8° | 180.0° |
| N8 | C6 | C5 | H28 | 66.2° | 60.0° |
| N8 | C6 | C5 | H27 | 51.8° | 60.0° |
| C6 | N8 | C9 | H29 | 76.1° | 61.1° |
| C6 | N8 | C9 | H30 | 45.6° | 61.0° |
| O7 | C6 | C5 | N4 | 7.3° | 0.0° |
| O7 | C6 | C5 | H28 | 113.7° | 120.0° |
| O7 | C6 | C5 | H27 | 128.3° | 120.0° |
| C6 | C5 | N4 | H28 | 121.0° | 120.0° |
| C6 | C5 | N4 | H27 | 121.0° | 120.0° |
| C6 | C5 | N4 | C3 | 58.1° | 170.0° |
| C6 | C5 | N4 | C18 | 70.4° | 66.3° |
| C6 | C5 | H28 | H27 | 116.9° | 120.0° |
| C5 | N4 | C3 | C18 | 129.8° | 123.8° |
| C5 | N4 | C3 | C2 | 171.8° | 177.6° |
| C5 | N4 | C18 | C19 | 171.9° | 177.6° |
| C5 | N4 | C3 | H25 | 51.5° | 62.4° |
| C5 | N4 | C3 | H26 | 67.8° | 57.6° |
| N4 | C5 | H28 | H27 | 116.9° | 120.0° |
| C5 | N4 | C18 | H36 | 67.9° | 62.4° |
| C5 | N4 | C18 | H35 | 51.8° | 57.7° |
| N4 | C3 | C2 | H25 | 120.4° | 120.0° |
| N4 | C3 | C2 | H26 | 120.4° | 120.0° |
| C3 | N4 | C18 | C19 | 58.3° | 58.6° |
| N4 | C3 | C2 | C1 | 176.5° | 179.2° |
| N4 | C3 | C2 | N20 | 55.1° | 59.2° |
| N4 | C3 | C2 | H24 | 63.2° | 60.8° |
| N4 | C3 | H25 | H26 | 118.9° | 120.1° |
| C3 | N4 | C5 | H28 | 179.1° | 70.0° |
| C3 | N4 | C5 | H27 | 62.8° | 50.0° |
| C3 | N4 | C18 | H36 | 61.8° | 61.4° |
| C3 | N4 | C18 | H35 | 178.4° | 178.5° |
| C18 | N4 | C3 | C2 | 58.4° | 58.6° |
| N4 | C18 | C19 | H36 | 120.1° | 119.9° |
| N4 | C18 | C19 | H35 | 120.1° | 119.9° |
| N4 | C18 | C19 | N20 | 56.6° | 59.2° |
| C18 | N4 | C3 | H25 | 178.7° | 61.4° |
| C18 | N4 | C3 | H26 | 62.0° | 178.6° |
| C18 | N4 | C5 | H28 | 50.5° | 53.7° |
| C18 | N4 | C5 | H27 | 168.6° | 173.7° |
| N4 | C18 | C19 | H37 | 176.7° | 179.2° |
| N4 | C18 | C19 | H38 | 63.5° | 60.8° |
| N4 | C18 | H36 | H35 | 119.6° | 120.0° |
| C3 | C2 | C1 | N20 | 120.9° | 120.0° |
| C3 | C2 | C1 | H24 | 120.2° | 120.0° |
| C3 | C2 | N20 | H24 | 118.1° | 120.0° |
| C3 | C2 | N20 | C19 | 54.7° | 60.7° |
| C3 | C2 | C1 | H21 | 180.0° | 180.0° |
| C3 | C2 | C1 | H23 | 60.0° | 60.0° |
| C3 | C2 | C1 | H22 | 60.0° | 60.0° |
| C2 | C3 | H25 | H26 | 118.9° | 120.0° |
| C3 | C2 | N20 | H40 | 175.1° | 179.2° |
| C3 | C2 | N20 | H39 | 65.8° | 59.3° |
| C18 | C19 | N20 | C2 | 56.2° | 60.8° |
| C18 | C19 | N20 | H37 | 120.1° | 120.0° |
| C18 | C19 | N20 | H38 | 120.1° | 120.1° |
| C18 | C19 | H37 | H38 | 119.7° | 120.0° |
| C19 | C18 | H36 | H35 | 119.6° | 120.1° |
| C18 | C19 | N20 | H40 | 176.6° | 179.2° |
| C18 | C19 | N20 | H39 | 64.3° | 59.2° |
| C1 | C2 | N20 | H24 | 118.7° | 120.0° |
| C1 | C2 | N20 | C19 | 177.8° | 179.2° |
| C2 | C1 | H21 | H23 | 120.0° | 120.0° |
| C2 | C1 | H21 | H22 | 120.0° | 120.0° |
| C2 | C1 | H23 | H22 | 120.0° | 120.0° |
| C1 | C2 | C3 | H25 | 63.2° | 59.2° |
| C1 | C2 | C3 | H26 | 56.1° | 60.8° |
| C1 | C2 | N20 | H40 | 61.8° | 59.2° |
| C1 | C2 | N20 | H39 | 57.3° | 60.7° |
| C2 | N20 | C19 | H40 | 120.5° | 120.0° |
| C2 | N20 | C19 | H39 | 120.4° | 120.0° |
| N20 | C2 | C1 | H21 | 59.1° | 60.0° |
| N20 | C2 | C1 | H23 | 179.2° | 180.0° |
| N20 | C2 | C1 | H22 | 60.9° | 60.0° |
| N20 | C2 | C3 | H25 | 175.5° | 60.8° |
| N20 | C2 | C3 | H26 | 65.2° | 179.2° |
| C2 | N20 | C19 | H37 | 176.3° | 179.2° |
| C2 | N20 | C19 | H38 | 64.0° | 59.3° |
| C2 | N20 | H40 | H39 | 118.5° | 119.9° |
| C19 | N20 | C2 | H24 | 63.5° | 59.3° |
| N20 | C19 | H37 | H38 | 119.7° | 120.0° |
| N20 | C19 | C18 | H36 | 63.5° | 60.7° |
| N20 | C19 | C18 | H35 | 176.8° | 179.2° |
| C19 | N20 | H40 | H39 | 118.5° | 120.0° |
| H21 | C1 | H23 | H22 | 120.0° | 120.0° |
| H21 | C1 | C2 | H24 | 59.7° | 60.0° |
| H23 | C1 | C2 | H24 | 60.3° | 60.1° |
| H22 | C1 | C2 | H24 | 179.8° | 180.0° |
| H24 | C2 | C3 | H25 | 57.1° | 179.2° |
| H24 | C2 | C3 | H26 | 176.4° | 59.2° |
| H24 | C2 | N20 | H40 | 57.0° | 60.8° |
| H24 | C2 | N20 | H39 | 176.1° | 179.3° |
| H31 | C10 | C9 | H29 | 18.3° | 0.1° |
| H31 | C10 | C9 | H30 | 103.5° | 122.3° |
| H32 | C10 | C9 | H29 | 140.2° | 122.2° |
| H32 | C10 | C9 | H30 | 18.4° | 0.0° |
| H37 | C19 | C18 | H36 | 56.6° | 59.3° |
| H37 | C19 | C18 | H35 | 63.1° | 60.8° |
| H37 | C19 | N20 | H40 | 63.2° | 59.2° |
| H37 | C19 | N20 | H39 | 55.8° | 60.8° |
| H38 | C19 | C18 | H36 | 176.4° | 179.2° |
| H38 | C19 | C18 | H35 | 56.6° | 59.1° |
| H38 | C19 | N20 | H40 | 56.5° | 60.7° |
| H38 | C19 | N20 | H39 | 175.6° | 179.3° |
