YFS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N19 | C20 | sing | 1.34Å | 1.38Å | Aromatic |
| N19 | C18 | doub | 1.30Å | 1.28Å | Aromatic |
| C20 | C16 | doub | 1.36Å | 1.35Å | Aromatic |
| C18 | O17 | sing | 1.34Å | 1.36Å | Aromatic |
| C22 | O21 | sing | 1.43Å | 1.42Å | |
| O21 | C12 | sing | 1.36Å | 1.37Å | |
| C16 | O17 | sing | 1.35Å | 1.37Å | Aromatic |
| C16 | C13 | sing | 1.48Å | 1.47Å | |
| C12 | C13 | doub | 1.40Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.40Å | 1.40Å | Aromatic |
| C11 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.53Å | 1.52Å | |
| C10 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | N9 | sing | 1.40Å | 1.42Å | |
| O8 | C7 | doub | 1.21Å | 1.23Å | |
| C4 | C6 | sing | 1.53Å | 1.51Å | |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| N9 | C7 | sing | 1.35Å | 1.36Å | |
| C7 | C2 | sing | 1.51Å | 1.54Å | |
| C3 | C2 | sing | 1.53Å | 1.53Å | |
| C2 | N1 | sing | 1.47Å | 1.48Å | |
| C18 | H39 | sing | 1.08Å | 1.08Å | |
| C15 | H38 | sing | 1.08Å | 1.08Å | |
| C20 | H40 | sing | 1.08Å | 1.08Å | |
| C22 | H41 | sing | 1.09Å | 1.10Å | |
| C22 | H42 | sing | 1.09Å | 1.10Å | |
| C22 | H43 | sing | 1.09Å | 1.10Å | |
| C11 | H36 | sing | 1.08Å | 1.08Å | |
| N1 | H25 | sing | 1.01Å | 1.00Å | |
| N1 | H24 | sing | 1.01Å | 1.00Å | |
| C2 | H23 | sing | 1.09Å | 1.10Å | |
| C3 | H26 | sing | 1.09Å | 1.10Å | |
| C3 | H27 | sing | 1.09Å | 1.10Å | |
| C4 | H28 | sing | 1.09Å | 1.10Å | |
| C5 | H31 | sing | 1.09Å | 1.10Å | |
| C5 | H30 | sing | 1.09Å | 1.10Å | |
| C5 | H29 | sing | 1.09Å | 1.10Å | |
| C6 | H33 | sing | 1.09Å | 1.10Å | |
| C6 | H34 | sing | 1.09Å | 1.10Å | |
| C6 | H32 | sing | 1.09Å | 1.10Å | |
| N9 | H35 | sing | 0.97Å | 1.00Å | |
| C14 | H37 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | N19 | C18 | 103.5° | 108.9° |
| N19 | C20 | C16 | 110.6° | 107.5° |
| N19 | C20 | H40 | 124.7° | 126.3° |
| N19 | C18 | O17 | 115.1° | 109.1° |
| N19 | C18 | H39 | 122.4° | 125.4° |
| C20 | C16 | O17 | 106.8° | 106.8° |
| C20 | C16 | C13 | 135.6° | 126.6° |
| C16 | C20 | H40 | 124.7° | 126.2° |
| C18 | O17 | C16 | 104.0° | 107.7° |
| O17 | C18 | H39 | 122.5° | 125.5° |
| C22 | O21 | C12 | 118.2° | 117.0° |
| O21 | C22 | H41 | 109.5° | 109.5° |
| O21 | C22 | H42 | 109.5° | 109.5° |
| O21 | C22 | H43 | 109.5° | 109.4° |
| O21 | C12 | C13 | 115.6° | 120.1° |
| O21 | C12 | C11 | 123.2° | 120.1° |
| O17 | C16 | C13 | 117.4° | 126.6° |
| C16 | C13 | C12 | 123.1° | 120.1° |
| C16 | C13 | C14 | 118.9° | 120.1° |
| C13 | C12 | C11 | 121.1° | 119.8° |
| C12 | C13 | C14 | 118.0° | 119.8° |
| C12 | C11 | C10 | 120.0° | 120.0° |
| C12 | C11 | H36 | 120.0° | 120.0° |
| C13 | C14 | C15 | 121.0° | 120.0° |
| C13 | C14 | H37 | 119.5° | 120.1° |
| C11 | C10 | C15 | 119.4° | 120.2° |
| C11 | C10 | N9 | 118.1° | 119.9° |
| C10 | C11 | H36 | 120.0° | 119.9° |
| C14 | C15 | C10 | 120.2° | 120.1° |
| C14 | C15 | H38 | 119.9° | 119.9° |
| C15 | C14 | H37 | 119.5° | 120.0° |
| C5 | C4 | C6 | 110.1° | 109.5° |
| C5 | C4 | C3 | 110.6° | 109.5° |
| C5 | C4 | H28 | 108.0° | 109.5° |
| C4 | C5 | H31 | 109.5° | 109.5° |
| C4 | C5 | H30 | 109.5° | 109.5° |
| C4 | C5 | H29 | 109.5° | 109.5° |
| C15 | C10 | N9 | 122.5° | 119.8° |
| C10 | C15 | H38 | 119.9° | 119.9° |
| C10 | N9 | C7 | 127.5° | 120.0° |
| C10 | N9 | H35 | 116.2° | 120.0° |
| O8 | C7 | N9 | 124.5° | 120.0° |
| O8 | C7 | C2 | 119.8° | 120.0° |
| C6 | C4 | C3 | 111.9° | 109.4° |
| C6 | C4 | H28 | 108.1° | 109.5° |
| C4 | C6 | H33 | 109.5° | 109.5° |
| C4 | C6 | H34 | 109.5° | 109.5° |
| C4 | C6 | H32 | 109.5° | 109.5° |
| C4 | C3 | C2 | 118.6° | 109.5° |
| C4 | C3 | H26 | 107.2° | 109.5° |
| C4 | C3 | H27 | 107.1° | 109.5° |
| C3 | C4 | H28 | 107.9° | 109.4° |
| N9 | C7 | C2 | 115.6° | 120.0° |
| C7 | N9 | H35 | 116.2° | 120.0° |
| C7 | C2 | C3 | 111.2° | 109.5° |
| C7 | C2 | N1 | 107.4° | 109.5° |
| C7 | C2 | H23 | 109.9° | 109.5° |
| C3 | C2 | N1 | 107.6° | 109.5° |
| C3 | C2 | H23 | 110.0° | 109.4° |
| C2 | C3 | H26 | 107.1° | 109.5° |
| C2 | C3 | H27 | 107.2° | 109.5° |
| C2 | N1 | H25 | 109.5° | 111.0° |
| C2 | N1 | H24 | 109.5° | 111.0° |
| N1 | C2 | H23 | 110.8° | 109.5° |
| H41 | C22 | H42 | 109.5° | 109.5° |
| H41 | C22 | H43 | 109.5° | 109.4° |
| H42 | C22 | H43 | 109.5° | 109.5° |
| H25 | N1 | H24 | 109.5° | 111.1° |
| H26 | C3 | H27 | 109.5° | 109.4° |
| H31 | C5 | H30 | 109.5° | 109.5° |
| H31 | C5 | H29 | 109.4° | 109.4° |
| H30 | C5 | H29 | 109.5° | 109.5° |
| H33 | C6 | H34 | 109.5° | 109.4° |
| H33 | C6 | H32 | 109.4° | 109.5° |
| H34 | C6 | H32 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N19 | C20 | C16 | H40 | 180.0° | 179.7° |
| C20 | N19 | C18 | O17 | 1.7° | 0.0° |
| N19 | C20 | C16 | O17 | 1.6° | 0.3° |
| N19 | C20 | C16 | C13 | 171.9° | 180.0° |
| C20 | N19 | C18 | H39 | 178.3° | 179.8° |
| C18 | N19 | C20 | C16 | 0.0° | 0.2° |
| N19 | C18 | O17 | H39 | 180.0° | 179.8° |
| N19 | C18 | O17 | C16 | 2.7° | 0.2° |
| C18 | N19 | C20 | H40 | 179.9° | 179.9° |
| C20 | C16 | O17 | C18 | 2.5° | 0.3° |
| C20 | C16 | O17 | C13 | 174.9° | 179.6° |
| C20 | C16 | C13 | C12 | 6.7° | 130.6° |
| C20 | C16 | C13 | C14 | 172.7° | 49.6° |
| C18 | O17 | C16 | C13 | 172.4° | 180.0° |
| C22 | O21 | C12 | C13 | 174.9° | 180.0° |
| C22 | O21 | C12 | C11 | 2.1° | 0.0° |
| O21 | C22 | H41 | H42 | 120.0° | 120.1° |
| O21 | C22 | H41 | H43 | 120.0° | 119.9° |
| O21 | C22 | H42 | H43 | 120.0° | 120.0° |
| O21 | C12 | C13 | C16 | 4.8° | 0.3° |
| O21 | C12 | C13 | C11 | 177.1° | 180.0° |
| O21 | C12 | C13 | C14 | 174.6° | 179.9° |
| O21 | C12 | C11 | C10 | 171.5° | 179.4° |
| C12 | O21 | C22 | H41 | 180.0° | 59.9° |
| C12 | O21 | C22 | H42 | 60.0° | 180.0° |
| C12 | O21 | C22 | H43 | 60.0° | 60.0° |
| O21 | C12 | C11 | H36 | 8.5° | 0.3° |
| O17 | C16 | C13 | C12 | 179.8° | 49.8° |
| O17 | C16 | C13 | C14 | 0.3° | 130.0° |
| C16 | O17 | C18 | H39 | 177.3° | 180.0° |
| O17 | C16 | C20 | H40 | 178.3° | 180.0° |
| C16 | C13 | C12 | C14 | 179.4° | 179.8° |
| C16 | C13 | C12 | C11 | 178.1° | 179.7° |
| C16 | C13 | C14 | C15 | 178.4° | 180.0° |
| C13 | C16 | C20 | H40 | 8.1° | 0.4° |
| C16 | C13 | C14 | H37 | 1.6° | 0.1° |
| C13 | C12 | C11 | C10 | 5.3° | 0.6° |
| C12 | C13 | C14 | C15 | 1.1° | 0.2° |
| C13 | C12 | C11 | H36 | 174.7° | 179.7° |
| C12 | C13 | C14 | H37 | 178.9° | 179.7° |
| C11 | C12 | C13 | C14 | 2.4° | 0.1° |
| C12 | C11 | C10 | H36 | 180.0° | 179.1° |
| C12 | C11 | C10 | C15 | 4.6° | 0.9° |
| C12 | C11 | C10 | N9 | 173.1° | 179.2° |
| C13 | C14 | C15 | H37 | 180.0° | 179.9° |
| C13 | C14 | C15 | C10 | 1.7° | 0.1° |
| C13 | C14 | C15 | H38 | 178.3° | 180.0° |
| C11 | C10 | C15 | C14 | 1.1° | 0.6° |
| C11 | C10 | C15 | N9 | 177.5° | 180.0° |
| C11 | C10 | N9 | C7 | 22.1° | 144.9° |
| C11 | C10 | C15 | H38 | 178.9° | 179.4° |
| C11 | C10 | N9 | H35 | 157.9° | 35.1° |
| C14 | C15 | C10 | H38 | 180.0° | 180.0° |
| C14 | C15 | C10 | N9 | 176.4° | 179.4° |
| C5 | C4 | C6 | C3 | 123.5° | 120.0° |
| C5 | C4 | C6 | H28 | 117.8° | 120.1° |
| C5 | C4 | C3 | H28 | 117.9° | 120.0° |
| C5 | C4 | C3 | C2 | 170.3° | 65.0° |
| C5 | C4 | C3 | H26 | 68.4° | 55.0° |
| C5 | C4 | C3 | H27 | 49.0° | 175.0° |
| C4 | C5 | H31 | H30 | 120.0° | 120.0° |
| C4 | C5 | H31 | H29 | 120.0° | 120.0° |
| C4 | C5 | H30 | H29 | 120.0° | 120.0° |
| C5 | C4 | C6 | H33 | 180.0° | 180.0° |
| C5 | C4 | C6 | H34 | 60.0° | 60.1° |
| C5 | C4 | C6 | H32 | 60.0° | 60.0° |
| C15 | C10 | N9 | C7 | 155.5° | 35.1° |
| C15 | C10 | C11 | H36 | 175.4° | 180.0° |
| C15 | C10 | N9 | H35 | 24.5° | 144.9° |
| C10 | C15 | C14 | H37 | 178.2° | 180.0° |
| C10 | N9 | C7 | O8 | 1.7° | 4.5° |
| C10 | N9 | C7 | H35 | 180.0° | 180.0° |
| C10 | N9 | C7 | C2 | 178.0° | 175.4° |
| N9 | C10 | C15 | H38 | 3.6° | 0.5° |
| N9 | C10 | C11 | H36 | 6.9° | 0.1° |
| O8 | C7 | N9 | C2 | 179.7° | 179.9° |
| O8 | C7 | C2 | C3 | 73.9° | 100.1° |
| O8 | C7 | C2 | N1 | 43.6° | 19.9° |
| O8 | C7 | C2 | H23 | 164.1° | 140.0° |
| O8 | C7 | N9 | H35 | 178.3° | 175.4° |
| C6 | C4 | C3 | H28 | 118.8° | 120.0° |
| C6 | C4 | C3 | C2 | 66.5° | 175.0° |
| C6 | C4 | C3 | H26 | 54.8° | 65.0° |
| C6 | C4 | C3 | H27 | 172.2° | 55.0° |
| C6 | C4 | C5 | H31 | 180.0° | 59.9° |
| C6 | C4 | C5 | H30 | 60.0° | 60.0° |
| C6 | C4 | C5 | H29 | 60.0° | 179.9° |
| C4 | C6 | H33 | H34 | 120.0° | 119.9° |
| C4 | C6 | H33 | H32 | 120.0° | 120.1° |
| C4 | C6 | H34 | H32 | 120.0° | 120.1° |
| C4 | C3 | C2 | C7 | 54.1° | 175.0° |
| C4 | C3 | C2 | H26 | 121.3° | 120.0° |
| C4 | C3 | C2 | H27 | 121.3° | 120.0° |
| C4 | C3 | C2 | N1 | 171.4° | 65.0° |
| C4 | C3 | C2 | H23 | 67.8° | 55.0° |
| C4 | C3 | H26 | H27 | 115.8° | 120.0° |
| C3 | C4 | C5 | H31 | 55.7° | 60.0° |
| C3 | C4 | C5 | H30 | 64.3° | 180.0° |
| C3 | C4 | C5 | H29 | 175.7° | 60.0° |
| C3 | C4 | C6 | H33 | 56.5° | 60.1° |
| C3 | C4 | C6 | H34 | 176.5° | 180.0° |
| C3 | C4 | C6 | H32 | 63.5° | 60.0° |
| N9 | C7 | C2 | C3 | 105.9° | 80.0° |
| N9 | C7 | C2 | N1 | 136.7° | 160.0° |
| N9 | C7 | C2 | H23 | 16.2° | 39.9° |
| C7 | C2 | C3 | N1 | 117.3° | 120.0° |
| C7 | C2 | C3 | H23 | 122.0° | 120.0° |
| C7 | C2 | N1 | H23 | 120.0° | 120.1° |
| C7 | C2 | N1 | H25 | 180.0° | 176.0° |
| C7 | C2 | N1 | H24 | 60.0° | 60.0° |
| C7 | C2 | C3 | H26 | 175.4° | 55.0° |
| C7 | C2 | C3 | H27 | 67.2° | 65.0° |
| C2 | C7 | N9 | H35 | 2.0° | 4.7° |
| C3 | C2 | N1 | H23 | 120.2° | 120.0° |
| C3 | C2 | N1 | H25 | 60.2° | 64.0° |
| C3 | C2 | N1 | H24 | 59.8° | 60.0° |
| C2 | C3 | H26 | H27 | 115.9° | 120.0° |
| C2 | C3 | C4 | H28 | 52.4° | 55.0° |
| C2 | N1 | H25 | H24 | 120.0° | 124.0° |
| N1 | C2 | C3 | H26 | 67.2° | 175.0° |
| N1 | C2 | C3 | H27 | 50.1° | 55.1° |
| H38 | C15 | C14 | H37 | 1.7° | 0.0° |
| H41 | C22 | H42 | H43 | 120.0° | 120.0° |
| H25 | N1 | C2 | H23 | 60.0° | 56.0° |
| H24 | N1 | C2 | H23 | 179.9° | 180.0° |
| H23 | C2 | C3 | H26 | 53.5° | 65.0° |
| H23 | C2 | C3 | H27 | 170.9° | 175.0° |
| H26 | C3 | C4 | H28 | 173.7° | 175.0° |
| H27 | C3 | C4 | H28 | 69.0° | 65.0° |
| H28 | C4 | C5 | H31 | 62.1° | 180.0° |
| H28 | C4 | C5 | H30 | 177.9° | 60.0° |
| H28 | C4 | C5 | H29 | 57.9° | 60.0° |
| H28 | C4 | C6 | H33 | 62.2° | 59.9° |
| H28 | C4 | C6 | H34 | 57.8° | 60.0° |
| H28 | C4 | C6 | H32 | 177.8° | 180.0° |
| H31 | C5 | H30 | H29 | 120.0° | 120.0° |
| H33 | C6 | H34 | H32 | 120.0° | 120.0° |
