Y4K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | S | sing | 1.66Å | 1.62Å | |
| S | O2 | doub | 1.42Å | 1.44Å | |
| S | O3 | doub | 1.42Å | 1.44Å | |
| S | C6 | sing | 1.76Å | 1.75Å | |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.36Å | Aromatic |
| C8 | C3 | doub | 1.39Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.42Å | Aromatic |
| C4 | N2 | sing | 1.48Å | 1.43Å | |
| O1 | N2 | doub | 1.22Å | 1.24Å | |
| C3 | N1 | sing | 1.40Å | 1.32Å | |
| N2 | O | doub | 1.22Å | 1.21Å | |
| N1 | N | sing | 1.37Å | 1.36Å | |
| N | C2 | sing | 1.47Å | 1.27Å | |
| C2 | C1 | sing | 1.53Å | 1.45Å | |
| C1 | C | sing | 1.53Å | 1.54Å | |
| C1 | C9 | sing | 1.51Å | 1.52Å | |
| C10 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.37Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| N3 | H10 | sing | 0.97Å | 1.00Å | |
| N3 | H11 | sing | 0.97Å | 1.00Å | |
| N | H12 | sing | 1.01Å | 1.00Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.08Å | 1.08Å | |
| C13 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N3 | S | O2 | 108.2° | 106.4° |
| N3 | S | O3 | 107.0° | 106.4° |
| N3 | S | C6 | 107.3° | 107.2° |
| S | N3 | H10 | 109.5° | 120.0° |
| S | N3 | H11 | 109.5° | 120.0° |
| O2 | S | O3 | 119.3° | 123.2° |
| O2 | S | C6 | 107.6° | 106.4° |
| O3 | S | C6 | 107.0° | 106.4° |
| S | C6 | C7 | 121.4° | 120.0° |
| S | C6 | C5 | 116.7° | 119.9° |
| C7 | C6 | C5 | 121.4° | 120.1° |
| C6 | C7 | C8 | 119.2° | 120.1° |
| C6 | C7 | H5 | 120.4° | 119.9° |
| C6 | C5 | C4 | 118.8° | 120.1° |
| C6 | C5 | H4 | 120.6° | 119.9° |
| C7 | C8 | C3 | 121.4° | 119.9° |
| C8 | C7 | H5 | 120.4° | 120.0° |
| C7 | C8 | H6 | 119.3° | 120.1° |
| C5 | C4 | C3 | 122.1° | 120.0° |
| C5 | C4 | N2 | 115.2° | 120.0° |
| C4 | C5 | H4 | 120.6° | 120.0° |
| C8 | C3 | C4 | 117.0° | 119.8° |
| C8 | C3 | N1 | 120.2° | 120.0° |
| C3 | C8 | H6 | 119.3° | 120.0° |
| C3 | C4 | N2 | 122.4° | 120.0° |
| C4 | C3 | N1 | 122.7° | 120.1° |
| C4 | N2 | O1 | 118.3° | 120.0° |
| C4 | N2 | O | 117.7° | 120.0° |
| O1 | N2 | O | 124.0° | 120.0° |
| C3 | N1 | N | 120.2° | 120.1° |
| C3 | N1 | H1 | 106.7° | 120.0° |
| N1 | N | C2 | 114.6° | 111.0° |
| N | N1 | H1 | 106.7° | 120.0° |
| N1 | N | H12 | 108.2° | 111.0° |
| N | C2 | C1 | 120.8° | 109.5° |
| N | C2 | H2 | 106.6° | 109.5° |
| N | C2 | H3 | 106.6° | 109.5° |
| C2 | N | H12 | 108.2° | 111.1° |
| C2 | C1 | C | 109.7° | 109.4° |
| C2 | C1 | C9 | 104.3° | 109.4° |
| C1 | C2 | H2 | 106.6° | 109.5° |
| C1 | C2 | H3 | 106.6° | 109.4° |
| C2 | C1 | H13 | 110.5° | 109.5° |
| C | C1 | C9 | 113.5° | 109.5° |
| C | C1 | H13 | 109.3° | 109.5° |
| C1 | C | H14 | 109.5° | 109.5° |
| C1 | C | H15 | 109.5° | 109.5° |
| C1 | C | H16 | 109.4° | 109.4° |
| C1 | C9 | C10 | 120.8° | 120.1° |
| C1 | C9 | C14 | 120.8° | 120.0° |
| C9 | C1 | H13 | 109.5° | 109.5° |
| C9 | C10 | C11 | 120.8° | 120.1° |
| C10 | C9 | C14 | 118.3° | 120.0° |
| C9 | C10 | H7 | 119.6° | 120.0° |
| C10 | C11 | C12 | 120.5° | 120.0° |
| C11 | C10 | H7 | 119.6° | 120.0° |
| C10 | C11 | H8 | 119.8° | 120.1° |
| C9 | C14 | C13 | 120.7° | 120.0° |
| C9 | C14 | H17 | 119.7° | 120.0° |
| C11 | C12 | C13 | 119.5° | 120.0° |
| C12 | C11 | H8 | 119.8° | 120.0° |
| C11 | C12 | H9 | 120.3° | 120.0° |
| C14 | C13 | C12 | 120.2° | 120.0° |
| C13 | C14 | H17 | 119.7° | 120.0° |
| C14 | C13 | H18 | 119.9° | 120.0° |
| C13 | C12 | H9 | 120.2° | 120.0° |
| C12 | C13 | H18 | 119.9° | 120.0° |
| H2 | C2 | H3 | 109.5° | 109.5° |
| H10 | N3 | H11 | 109.5° | 120.0° |
| H14 | C | H15 | 109.4° | 109.5° |
| H14 | C | H16 | 109.5° | 109.5° |
| H15 | C | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | S | O2 | O3 | 122.5° | 122.9° |
| N3 | S | O2 | C6 | 115.6° | 114.1° |
| N3 | S | O3 | C6 | 114.7° | 114.1° |
| N3 | S | C6 | C7 | 83.5° | 90.0° |
| N3 | S | C6 | C5 | 88.6° | 90.3° |
| S | N3 | H10 | H11 | 120.0° | 180.0° |
| O2 | S | O3 | C6 | 122.2° | 123.0° |
| O2 | S | C6 | C7 | 32.6° | 156.4° |
| O2 | S | C6 | C5 | 155.3° | 23.2° |
| O2 | S | N3 | H10 | 180.0° | 156.4° |
| O2 | S | N3 | H11 | 60.0° | 23.5° |
| O3 | S | C6 | C7 | 162.0° | 23.5° |
| O3 | S | C6 | C5 | 25.9° | 156.2° |
| O3 | S | N3 | H10 | 50.2° | 23.5° |
| O3 | S | N3 | H11 | 170.2° | 156.4° |
| S | C6 | C7 | C5 | 171.7° | 179.7° |
| S | C6 | C7 | C8 | 169.8° | 180.0° |
| S | C6 | C5 | C4 | 169.8° | 180.0° |
| S | C6 | C5 | H4 | 10.2° | 0.0° |
| S | C6 | C7 | H5 | 10.2° | 0.1° |
| C6 | S | N3 | H10 | 64.3° | 90.0° |
| C6 | S | N3 | H11 | 55.7° | 90.0° |
| C6 | C7 | C8 | H5 | 180.0° | 179.9° |
| C7 | C6 | C5 | C4 | 2.3° | 0.3° |
| C6 | C7 | C8 | C3 | 0.6° | 0.1° |
| C7 | C6 | C5 | H4 | 177.7° | 179.7° |
| C6 | C7 | C8 | H6 | 179.4° | 180.0° |
| C5 | C6 | C7 | C8 | 1.9° | 0.3° |
| C6 | C5 | C4 | H4 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 1.3° | 0.0° |
| C6 | C5 | C4 | N2 | 175.8° | 180.0° |
| C5 | C6 | C7 | H5 | 178.1° | 179.7° |
| C7 | C8 | C3 | H6 | 180.0° | 179.9° |
| C7 | C8 | C3 | C4 | 0.3° | 0.2° |
| C7 | C8 | C3 | N1 | 177.2° | 180.0° |
| C5 | C4 | C3 | C8 | 0.1° | 0.2° |
| C5 | C4 | C3 | N2 | 174.1° | 180.0° |
| C5 | C4 | N2 | O1 | 4.4° | 144.1° |
| C5 | C4 | C3 | N1 | 176.8° | 180.0° |
| C5 | C4 | N2 | O | 174.2° | 36.0° |
| C8 | C3 | C4 | N1 | 176.9° | 179.8° |
| C8 | C3 | C4 | N2 | 174.2° | 179.8° |
| C8 | C3 | N1 | N | 0.4° | 5.4° |
| C8 | C3 | N1 | H1 | 121.9° | 175.0° |
| C3 | C8 | C7 | H5 | 179.4° | 180.0° |
| C3 | C4 | N2 | O1 | 170.0° | 36.0° |
| C3 | C4 | N2 | O | 11.4° | 144.0° |
| C4 | C3 | N1 | N | 177.2° | 174.4° |
| C4 | C3 | N1 | H1 | 61.3° | 5.2° |
| C3 | C4 | C5 | H4 | 178.7° | 179.9° |
| C4 | C3 | C8 | H6 | 179.7° | 179.7° |
| C4 | N2 | O1 | O | 178.5° | 180.0° |
| N2 | C4 | C3 | N1 | 2.7° | 0.0° |
| N2 | C4 | C5 | H4 | 4.2° | 0.1° |
| C3 | N1 | N | H1 | 121.5° | 179.6° |
| C3 | N1 | N | C2 | 157.5° | 179.7° |
| N1 | C3 | C8 | H6 | 2.8° | 0.1° |
| C3 | N1 | N | H12 | 36.7° | 56.3° |
| N1 | N | C2 | H12 | 120.7° | 124.0° |
| N1 | N | C2 | C1 | 175.9° | 180.0° |
| N1 | N | C2 | H2 | 54.3° | 60.0° |
| N1 | N | C2 | H3 | 62.5° | 60.0° |
| N | C2 | C1 | H2 | 121.6° | 120.1° |
| N | C2 | C1 | H3 | 121.6° | 120.0° |
| N | C2 | C1 | C | 126.9° | 65.0° |
| N | C2 | C1 | C9 | 111.2° | 175.0° |
| C2 | N | N1 | H1 | 81.0° | 0.0° |
| N | C2 | H2 | H3 | 114.9° | 120.0° |
| N | C2 | C1 | H13 | 6.3° | 55.0° |
| C2 | C1 | C | C9 | 116.2° | 119.9° |
| C2 | C1 | C | H13 | 121.3° | 120.0° |
| C2 | C1 | C9 | H13 | 118.3° | 120.0° |
| C2 | C1 | C9 | C10 | 112.0° | 60.3° |
| C2 | C1 | C9 | C14 | 64.6° | 120.0° |
| C1 | C2 | H2 | H3 | 114.9° | 120.0° |
| C1 | C2 | N | H12 | 63.4° | 56.0° |
| C2 | C1 | C | H14 | 180.0° | 60.0° |
| C2 | C1 | C | H15 | 60.0° | 60.0° |
| C2 | C1 | C | H16 | 60.0° | 180.0° |
| C | C1 | C9 | H13 | 122.4° | 120.1° |
| C | C1 | C9 | C10 | 128.7° | 59.7° |
| C | C1 | C9 | C14 | 54.7° | 120.0° |
| C | C1 | C2 | H2 | 5.3° | 55.0° |
| C | C1 | C2 | H3 | 111.5° | 175.0° |
| C1 | C | H14 | H15 | 120.0° | 120.1° |
| C1 | C | H14 | H16 | 120.0° | 119.9° |
| C1 | C | H15 | H16 | 120.0° | 119.9° |
| C1 | C9 | C10 | C14 | 176.6° | 179.7° |
| C1 | C9 | C10 | C11 | 176.3° | 179.7° |
| C1 | C9 | C14 | C13 | 174.8° | 179.8° |
| C9 | C1 | C2 | H2 | 127.2° | 64.9° |
| C9 | C1 | C2 | H3 | 10.4° | 55.1° |
| C1 | C9 | C10 | H7 | 3.7° | 0.3° |
| C9 | C1 | C | H14 | 63.8° | 180.0° |
| C9 | C1 | C | H15 | 176.2° | 59.9° |
| C9 | C1 | C | H16 | 56.2° | 60.1° |
| C1 | C9 | C14 | H17 | 5.3° | 0.3° |
| C9 | C10 | C11 | H7 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.9° | 0.0° |
| C10 | C9 | C14 | C13 | 1.9° | 0.1° |
| C9 | C10 | C11 | H8 | 179.1° | 179.9° |
| C10 | C9 | C1 | H13 | 6.3° | 179.7° |
| C10 | C9 | C14 | H17 | 178.1° | 180.0° |
| C11 | C10 | C9 | C14 | 0.4° | 0.0° |
| C10 | C11 | C12 | H8 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.6° | 0.1° |
| C10 | C11 | C12 | H9 | 179.4° | 180.0° |
| C9 | C14 | C13 | H17 | 180.0° | 180.0° |
| C9 | C14 | C13 | C12 | 2.2° | 0.1° |
| C14 | C9 | C10 | H7 | 179.7° | 180.0° |
| C14 | C9 | C1 | H13 | 177.2° | 0.0° |
| C9 | C14 | C13 | H18 | 177.8° | 180.0° |
| C11 | C12 | C13 | C14 | 0.9° | 0.1° |
| C11 | C12 | C13 | H9 | 180.0° | 179.9° |
| C12 | C11 | C10 | H7 | 179.1° | 180.0° |
| C11 | C12 | C13 | H18 | 179.1° | 180.0° |
| C14 | C13 | C12 | H18 | 180.0° | 179.8° |
| C14 | C13 | C12 | H9 | 179.1° | 180.0° |
| C13 | C12 | C11 | H8 | 179.4° | 180.0° |
| C12 | C13 | C14 | H17 | 177.8° | 179.9° |
| H1 | N1 | N | H12 | 158.2° | 124.1° |
| H2 | C2 | N | H12 | 175.0° | 176.0° |
| H2 | C2 | C1 | H13 | 115.3° | 175.0° |
| H3 | C2 | N | H12 | 58.2° | 63.9° |
| H3 | C2 | C1 | H13 | 127.9° | 65.0° |
| H5 | C7 | C8 | H6 | 0.6° | 0.1° |
| H7 | C10 | C11 | H8 | 0.9° | 0.0° |
| H8 | C11 | C12 | H9 | 0.6° | 0.1° |
| H9 | C12 | C13 | H18 | 0.9° | 0.1° |
| H13 | C1 | C | H14 | 58.7° | 59.9° |
| H13 | C1 | C | H15 | 61.3° | NaN° |
| H13 | C1 | C | H16 | 178.7° | 60.0° |
| H14 | C | H15 | H16 | 120.0° | 120.0° |
| H17 | C14 | C13 | H18 | 2.2° | 0.1° |
