YCU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | C2 | sing | 1.76Å | 1.75Å | |
| S1 | N3 | sing | 1.66Å | 1.66Å | |
| S1 | O17 | doub | 1.42Å | 1.42Å | |
| S1 | O18 | doub | 1.42Å | 1.41Å | |
| C2 | S4 | sing | 1.76Å | 1.75Å | Aromatic |
| C2 | C8 | doub | 1.33Å | 1.33Å | Aromatic |
| N3 | C5 | sing | 1.35Å | 1.35Å | |
| S4 | C10 | sing | 1.76Å | 1.75Å | Aromatic |
| C5 | N11 | sing | 1.35Å | 1.35Å | |
| C5 | O20 | doub | 1.22Å | 1.22Å | |
| C6 | N9 | doub | 1.32Å | 1.32Å | Aromatic |
| C6 | N11 | sing | 1.39Å | 1.39Å | |
| C6 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | N9 | sing | 1.33Å | 1.32Å | Aromatic |
| C7 | N12 | sing | 1.39Å | 1.41Å | |
| C7 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C13 | doub | 1.33Å | 1.33Å | Aromatic |
| C10 | C23 | sing | 1.51Å | 1.51Å | |
| N12 | C14 | sing | 1.35Å | 1.35Å | |
| C13 | C25 | sing | 1.51Å | 1.51Å | |
| C14 | O21 | doub | 1.22Å | 1.21Å | |
| C14 | N22 | sing | 1.35Å | 1.34Å | |
| C15 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
| C19 | O24 | sing | 1.36Å | 1.35Å | |
| N22 | C28 | sing | 1.46Å | 1.47Å | |
| C23 | C27 | sing | 1.53Å | 1.53Å | |
| O24 | C29 | sing | 1.43Å | 1.42Å | |
| O26 | C27 | sing | 1.43Å | 1.43Å | |
| O26 | C30 | sing | 1.43Å | 1.44Å | |
| N3 | H3 | sing | 0.97Å | 1.00Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| N11 | H11 | sing | 0.97Å | 1.00Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| N12 | H12 | sing | 0.97Å | 1.00Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| C25 | H253 | sing | 1.09Å | 1.10Å | |
| N22 | H22 | sing | 0.97Å | 1.00Å | |
| C28 | H281 | sing | 1.09Å | 1.10Å | |
| C28 | H282 | sing | 1.09Å | 1.10Å | |
| C28 | H283 | sing | 1.09Å | 1.10Å | |
| C27 | H271 | sing | 1.09Å | 1.10Å | |
| C27 | H272 | sing | 1.09Å | 1.10Å | |
| C29 | H291 | sing | 1.09Å | 1.10Å | |
| C29 | H292 | sing | 1.09Å | 1.10Å | |
| C29 | H293 | sing | 1.09Å | 1.10Å | |
| C30 | H301 | sing | 1.09Å | 1.10Å | |
| C30 | H302 | sing | 1.09Å | 1.10Å | |
| C30 | H303 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | S1 | N3 | 112.3° | 107.2° |
| C2 | S1 | O17 | 104.3° | 106.4° |
| C2 | S1 | O18 | 110.3° | 106.4° |
| S1 | C2 | S4 | 121.5° | 125.2° |
| S1 | C2 | C8 | 128.5° | 125.2° |
| N3 | S1 | O17 | 103.6° | 106.4° |
| N3 | S1 | O18 | 103.7° | 106.4° |
| S1 | N3 | C5 | 123.8° | 120.0° |
| S1 | N3 | H3 | 118.1° | 120.0° |
| O17 | S1 | O18 | 122.6° | 123.1° |
| S4 | C2 | C8 | 110.0° | 109.6° |
| C2 | S4 | C10 | 90.9° | 90.9° |
| C2 | C8 | C13 | 114.7° | 114.9° |
| C2 | C8 | H8 | 122.7° | 122.5° |
| N3 | C5 | N11 | 115.4° | 120.0° |
| N3 | C5 | O20 | 121.5° | 120.0° |
| C5 | N3 | H3 | 118.1° | 120.0° |
| S4 | C10 | C13 | 109.9° | 109.6° |
| S4 | C10 | C23 | 124.5° | 125.2° |
| N11 | C5 | O20 | 123.1° | 120.0° |
| C5 | N11 | C6 | 127.4° | 120.0° |
| C5 | N11 | H11 | 116.3° | 119.9° |
| N9 | C6 | N11 | 115.3° | 119.6° |
| N9 | C6 | C15 | 121.3° | 120.8° |
| C6 | N9 | C7 | 122.9° | 121.7° |
| N11 | C6 | C15 | 123.2° | 119.6° |
| C6 | N11 | H11 | 116.3° | 120.0° |
| C6 | C15 | C19 | 117.9° | 119.2° |
| C6 | C15 | H15 | 121.0° | 120.4° |
| N9 | C7 | N12 | 120.6° | 119.6° |
| N9 | C7 | C16 | 119.0° | 120.7° |
| N12 | C7 | C16 | 120.4° | 119.6° |
| C7 | N12 | C14 | 123.1° | 120.0° |
| C7 | N12 | H12 | 118.5° | 120.0° |
| C7 | C16 | C19 | 119.9° | 119.2° |
| C7 | C16 | H16 | 120.0° | 120.4° |
| C8 | C13 | C10 | 114.5° | 114.9° |
| C8 | C13 | C25 | 122.9° | 122.6° |
| C13 | C8 | H8 | 122.6° | 122.6° |
| C13 | C10 | C23 | 125.6° | 125.2° |
| C10 | C13 | C25 | 122.6° | 122.5° |
| C10 | C23 | C27 | 107.7° | 109.5° |
| C10 | C23 | H231 | 110.1° | 109.5° |
| C10 | C23 | H232 | 110.5° | 109.5° |
| N12 | C14 | O21 | 119.6° | 120.0° |
| N12 | C14 | N22 | 121.5° | 120.0° |
| C14 | N12 | H12 | 118.5° | 120.0° |
| C13 | C25 | H251 | 109.5° | 109.5° |
| C13 | C25 | H252 | 109.5° | 109.5° |
| C13 | C25 | H253 | 109.4° | 109.5° |
| O21 | C14 | N22 | 118.9° | 120.0° |
| C14 | N22 | C28 | 121.2° | 120.0° |
| C14 | N22 | H22 | 119.4° | 120.0° |
| C15 | C19 | C16 | 119.0° | 118.4° |
| C15 | C19 | O24 | 121.9° | 120.8° |
| C19 | C15 | H15 | 121.1° | 120.4° |
| C16 | C19 | O24 | 119.1° | 120.8° |
| C19 | C16 | H16 | 120.1° | 120.4° |
| C19 | O24 | C29 | 115.1° | 117.0° |
| C28 | N22 | H22 | 119.4° | 120.0° |
| N22 | C28 | H281 | 109.5° | 109.5° |
| N22 | C28 | H282 | 109.5° | 109.5° |
| N22 | C28 | H283 | 109.5° | 109.5° |
| C23 | C27 | O26 | 109.0° | 109.5° |
| C27 | C23 | H231 | 110.1° | 109.5° |
| C27 | C23 | H232 | 110.5° | 109.5° |
| C23 | C27 | H271 | 109.6° | 109.5° |
| C23 | C27 | H272 | 109.7° | 109.5° |
| O24 | C29 | H291 | 109.5° | 109.5° |
| O24 | C29 | H292 | 109.5° | 109.4° |
| O24 | C29 | H293 | 109.5° | 109.5° |
| C27 | O26 | C30 | 115.1° | 114.0° |
| O26 | C27 | H271 | 109.6° | 109.5° |
| O26 | C27 | H272 | 109.7° | 109.5° |
| O26 | C30 | H301 | 109.5° | 109.5° |
| O26 | C30 | H302 | 109.5° | 109.4° |
| O26 | C30 | H303 | 109.5° | 109.5° |
| H231 | C23 | H232 | 108.1° | 109.4° |
| H251 | C25 | H252 | 109.4° | 109.4° |
| H251 | C25 | H253 | 109.5° | 109.5° |
| H252 | C25 | H253 | 109.5° | 109.4° |
| H281 | C28 | H282 | 109.5° | 109.4° |
| H281 | C28 | H283 | 109.4° | 109.4° |
| H282 | C28 | H283 | 109.5° | 109.5° |
| H271 | C27 | H272 | 109.1° | 109.5° |
| H291 | C29 | H292 | 109.5° | 109.5° |
| H291 | C29 | H293 | 109.4° | 109.5° |
| H292 | C29 | H293 | 109.5° | 109.4° |
| H301 | C30 | H302 | 109.5° | 109.5° |
| H301 | C30 | H303 | 109.5° | 109.5° |
| H302 | C30 | H303 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | S1 | N3 | O17 | 111.9° | 113.5° |
| C2 | S1 | N3 | O18 | 119.1° | 113.5° |
| C2 | S1 | O17 | O18 | 126.0° | 122.9° |
| S1 | C2 | S4 | C8 | 179.0° | 179.7° |
| C2 | S1 | N3 | C5 | 79.5° | 65.0° |
| S1 | C2 | S4 | C10 | 179.9° | 180.0° |
| S1 | C2 | C8 | C13 | 179.6° | 180.0° |
| C2 | S1 | N3 | H3 | 100.5° | 115.0° |
| S1 | C2 | C8 | H8 | 0.3° | 0.0° |
| N3 | S1 | O17 | O18 | 116.3° | 123.0° |
| N3 | S1 | C2 | S4 | 84.4° | 90.0° |
| N3 | S1 | C2 | C8 | 96.8° | 89.7° |
| S1 | N3 | C5 | H3 | 180.0° | 180.0° |
| S1 | N3 | C5 | N11 | 179.7° | 180.0° |
| S1 | N3 | C5 | O20 | 1.8° | 0.0° |
| O17 | S1 | C2 | S4 | 27.1° | 23.6° |
| O17 | S1 | C2 | C8 | 151.7° | 156.7° |
| O17 | S1 | N3 | C5 | 168.6° | 48.5° |
| O17 | S1 | N3 | H3 | 11.4° | 131.5° |
| O18 | S1 | C2 | S4 | 160.5° | 156.5° |
| O18 | S1 | C2 | C8 | 18.3° | 23.8° |
| O18 | S1 | N3 | C5 | 39.6° | 178.5° |
| O18 | S1 | N3 | H3 | 140.4° | 1.5° |
| S4 | C2 | C8 | C13 | 0.7° | 0.2° |
| C2 | S4 | C10 | C13 | 0.9° | 0.2° |
| C2 | S4 | C10 | C23 | 179.1° | 180.0° |
| S4 | C2 | C8 | H8 | 179.3° | 179.7° |
| C8 | C2 | S4 | C10 | 0.9° | 0.3° |
| C2 | C8 | C13 | H8 | 180.0° | 179.9° |
| C2 | C8 | C13 | C10 | 0.0° | 0.1° |
| C2 | C8 | C13 | C25 | 179.7° | 180.0° |
| N3 | C5 | N11 | O20 | 178.5° | 180.0° |
| N3 | C5 | N11 | C6 | 176.7° | 174.9° |
| N3 | C5 | N11 | H11 | 3.2° | 5.1° |
| S4 | C10 | C13 | C8 | 0.7° | 0.1° |
| S4 | C10 | C13 | C23 | 178.1° | 179.8° |
| S4 | C10 | C13 | C25 | 179.6° | 179.8° |
| S4 | C10 | C23 | C27 | 54.7° | 90.0° |
| S4 | C10 | C23 | H231 | 65.3° | 30.1° |
| S4 | C10 | C23 | H232 | 175.4° | 150.0° |
| C5 | N11 | C6 | N9 | 170.1° | 5.1° |
| C5 | N11 | C6 | H11 | 180.0° | 179.9° |
| C5 | N11 | C6 | C15 | 5.3° | 174.6° |
| N11 | C5 | N3 | H3 | 0.4° | 0.0° |
| O20 | C5 | N11 | C6 | 4.8° | 5.1° |
| O20 | C5 | N3 | H3 | 178.2° | 180.0° |
| O20 | C5 | N11 | H11 | 175.3° | 174.9° |
| N9 | C6 | N11 | C15 | 175.3° | 179.7° |
| C6 | N9 | C7 | N12 | 178.0° | 180.0° |
| C6 | N9 | C7 | C16 | 2.6° | 0.5° |
| N9 | C6 | C15 | C19 | 2.6° | 0.0° |
| N9 | C6 | N11 | H11 | 9.9° | 174.8° |
| N9 | C6 | C15 | H15 | 177.4° | 179.9° |
| N11 | C6 | N9 | C7 | 178.8° | 180.0° |
| N11 | C6 | C15 | C19 | 177.6° | 179.7° |
| N11 | C6 | C15 | H15 | 2.4° | 0.4° |
| C15 | C6 | N9 | C7 | 3.4° | 0.3° |
| C6 | C15 | C19 | H15 | 180.0° | 179.9° |
| C6 | C15 | C19 | C16 | 1.0° | 0.0° |
| C6 | C15 | C19 | O24 | 179.3° | 179.9° |
| C15 | C6 | N11 | H11 | 174.8° | 5.5° |
| N9 | C7 | N12 | C16 | 179.4° | 179.5° |
| N9 | C7 | N12 | C14 | 0.3° | 6.0° |
| N9 | C7 | C16 | C19 | 1.0° | 0.5° |
| N9 | C7 | N12 | H12 | 179.7° | 174.0° |
| N9 | C7 | C16 | H16 | 179.0° | 180.0° |
| C7 | N12 | C14 | H12 | 180.0° | 180.0° |
| C7 | N12 | C14 | O21 | 179.8° | 5.1° |
| C7 | N12 | C14 | N22 | 0.2° | 174.9° |
| N12 | C7 | C16 | C19 | 179.6° | 180.0° |
| N12 | C7 | C16 | H16 | 0.3° | 0.5° |
| C16 | C7 | N12 | C14 | 179.7° | 174.5° |
| C7 | C16 | C19 | C15 | 0.3° | 0.3° |
| C7 | C16 | C19 | H16 | 180.0° | 179.5° |
| C7 | C16 | C19 | O24 | 180.0° | 179.7° |
| C16 | C7 | N12 | H12 | 0.3° | 5.5° |
| C8 | C13 | C10 | C25 | 179.7° | 179.9° |
| C8 | C13 | C10 | C23 | 178.8° | 179.9° |
| C8 | C13 | C25 | H251 | 169.9° | 90.0° |
| C8 | C13 | C25 | H252 | 50.0° | 150.0° |
| C8 | C13 | C25 | H253 | 70.0° | 30.0° |
| C13 | C10 | C23 | C27 | 123.2° | 90.3° |
| C10 | C13 | C8 | H8 | 180.0° | 179.9° |
| C13 | C10 | C23 | H231 | 116.8° | 149.7° |
| C13 | C10 | C23 | H232 | 2.5° | 29.7° |
| C10 | C13 | C25 | H251 | 9.7° | 90.0° |
| C10 | C13 | C25 | H252 | 129.7° | 30.0° |
| C10 | C13 | C25 | H253 | 110.3° | 149.9° |
| C23 | C10 | C13 | C25 | 1.4° | 0.0° |
| C10 | C23 | C27 | H231 | 120.0° | 120.0° |
| C10 | C23 | C27 | H232 | 120.7° | 120.0° |
| C10 | C23 | C27 | O26 | 168.7° | 180.0° |
| C10 | C23 | H231 | H232 | 120.8° | 120.0° |
| C10 | C23 | C27 | H271 | 71.3° | 60.0° |
| C10 | C23 | C27 | H272 | 48.5° | 60.0° |
| N12 | C14 | O21 | N22 | 179.6° | 179.9° |
| N12 | C14 | N22 | C28 | 179.7° | 180.0° |
| N12 | C14 | N22 | H22 | 0.4° | 0.0° |
| C25 | C13 | C8 | H8 | 0.3° | 0.1° |
| C13 | C25 | H251 | H252 | 120.0° | 120.0° |
| C13 | C25 | H251 | H253 | 120.0° | 120.0° |
| C13 | C25 | H252 | H253 | 120.0° | 120.0° |
| O21 | C14 | N22 | C28 | 0.1° | 0.0° |
| O21 | C14 | N12 | H12 | 0.3° | 174.9° |
| O21 | C14 | N22 | H22 | 180.0° | 179.9° |
| C14 | N22 | C28 | H22 | 180.0° | 180.0° |
| N22 | C14 | N12 | H12 | 179.9° | 5.0° |
| C14 | N22 | C28 | H281 | 72.5° | 60.0° |
| C14 | N22 | C28 | H282 | 47.5° | 180.0° |
| C14 | N22 | C28 | H283 | 167.5° | 60.0° |
| C15 | C19 | C16 | O24 | 179.7° | 180.0° |
| C15 | C19 | O24 | C29 | 160.6° | 180.0° |
| C15 | C19 | C16 | H16 | 179.7° | 179.7° |
| C16 | C19 | O24 | C29 | 19.0° | 0.1° |
| C16 | C19 | C15 | H15 | 179.0° | 179.9° |
| O24 | C19 | C15 | H15 | 0.7° | 0.1° |
| O24 | C19 | C16 | H16 | 0.1° | 0.2° |
| C19 | O24 | C29 | H291 | 103.0° | 60.0° |
| C19 | O24 | C29 | H292 | 137.0° | 60.1° |
| C19 | O24 | C29 | H293 | 16.9° | 180.0° |
| N22 | C28 | H281 | H282 | 120.0° | 120.1° |
| N22 | C28 | H281 | H283 | 120.0° | 120.0° |
| N22 | C28 | H282 | H283 | 120.0° | 120.1° |
| C23 | C27 | O26 | H271 | 120.0° | 120.0° |
| C23 | C27 | O26 | H272 | 120.2° | 120.0° |
| C23 | C27 | O26 | C30 | 131.8° | 180.0° |
| C27 | C23 | H231 | H232 | 120.7° | 120.0° |
| C23 | C27 | H271 | H272 | 120.2° | 120.0° |
| O24 | C29 | H291 | H292 | 120.0° | 120.0° |
| O24 | C29 | H291 | H293 | 120.0° | 120.0° |
| O24 | C29 | H292 | H293 | 120.0° | 120.0° |
| O26 | C27 | C23 | H231 | 48.8° | 60.0° |
| O26 | C27 | C23 | H232 | 70.6° | 60.0° |
| O26 | C27 | H271 | H272 | 120.2° | 120.0° |
| C27 | O26 | C30 | H301 | 1.5° | 60.0° |
| C27 | O26 | C30 | H302 | 118.6° | 60.0° |
| C27 | O26 | C30 | H303 | 121.5° | 180.0° |
| C30 | O26 | C27 | H271 | 108.2° | 60.0° |
| C30 | O26 | C27 | H272 | 11.6° | 60.0° |
| O26 | C30 | H301 | H302 | 120.0° | 120.0° |
| O26 | C30 | H301 | H303 | 120.0° | 120.0° |
| O26 | C30 | H302 | H303 | 120.0° | 120.0° |
| H231 | C23 | C27 | H271 | 168.7° | 180.0° |
| H231 | C23 | C27 | H272 | 71.4° | 60.0° |
| H232 | C23 | C27 | H271 | 49.4° | 60.0° |
| H232 | C23 | C27 | H272 | 169.2° | 180.0° |
| H251 | C25 | H252 | H253 | 120.0° | 120.0° |
| H22 | N22 | C28 | H281 | 107.5° | 120.0° |
| H22 | N22 | C28 | H282 | 132.5° | 0.0° |
| H22 | N22 | C28 | H283 | 12.5° | 120.0° |
| H281 | C28 | H282 | H283 | 119.9° | 119.9° |
| H291 | C29 | H292 | H293 | 120.0° | 120.0° |
| H301 | C30 | H302 | H303 | 120.0° | 120.0° |
