YBC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C9 | sing | 1.74Å | 1.80Å | |
| C9 | C10 | sing | 1.38Å | 1.35Å | Aromatic |
| C9 | C8 | doub | 1.39Å | 1.45Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.43Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.37Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | S | sing | 1.76Å | 1.72Å | |
| C13 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | CL | sing | 1.74Å | 1.78Å | |
| S | C | sing | 1.81Å | 1.81Å | |
| C | C4 | sing | 1.53Å | 1.54Å | |
| C | O | sing | 1.43Å | 1.42Å | |
| C4 | O2 | sing | 1.43Å | 1.41Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C5 | C1 | sing | 1.53Å | 1.49Å | |
| C5 | N | sing | 1.46Å | 1.50Å | |
| C1 | O1 | sing | 1.43Å | 1.43Å | |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C2 | C3 | sing | 1.53Å | 1.50Å | |
| C2 | O | sing | 1.43Å | 1.45Å | |
| C3 | O3 | sing | 1.43Å | 1.50Å | |
| N | N2 | sing | 1.29Å | 1.37Å | Aromatic |
| N | C6 | sing | 1.35Å | 1.35Å | Aromatic |
| N2 | N1 | doub | 1.29Å | 1.43Å | Aromatic |
| N1 | C7 | sing | 1.34Å | 1.35Å | Aromatic |
| C7 | C6 | doub | 1.36Å | 1.40Å | Aromatic |
| C7 | C14 | sing | 1.48Å | 1.51Å | |
| C14 | C16 | doub | 1.35Å | 1.43Å | Aromatic |
| C14 | N3 | sing | 1.33Å | 1.40Å | Aromatic |
| C16 | S1 | sing | 1.76Å | 1.80Å | Aromatic |
| S1 | C15 | sing | 1.71Å | 1.77Å | Aromatic |
| C15 | N3 | doub | 1.29Å | 1.44Å | Aromatic |
| C15 | O4 | sing | 1.36Å | 1.47Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H31 | sing | 1.09Å | 1.10Å | |
| C3 | H32 | sing | 1.09Å | 1.10Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C9 | C10 | 118.2° | 119.9° |
| CL1 | C9 | C8 | 119.0° | 119.9° |
| C10 | C9 | C8 | 122.7° | 120.1° |
| C9 | C10 | C11 | 115.3° | 120.0° |
| C9 | C10 | H10 | 122.4° | 120.0° |
| C9 | C8 | C13 | 120.8° | 120.1° |
| C9 | C8 | CL | 119.1° | 119.9° |
| C10 | C11 | C12 | 122.1° | 120.0° |
| C10 | C11 | H11 | 119.0° | 120.0° |
| C11 | C10 | H10 | 122.3° | 120.0° |
| C11 | C12 | C13 | 122.8° | 119.9° |
| C11 | C12 | S | 118.1° | 120.1° |
| C12 | C11 | H11 | 118.9° | 120.0° |
| C13 | C12 | S | 119.1° | 120.0° |
| C12 | C13 | C8 | 116.1° | 119.9° |
| C12 | C13 | H13 | 121.9° | 120.1° |
| C12 | S | C | 98.6° | 103.0° |
| C13 | C8 | CL | 120.0° | 120.0° |
| C8 | C13 | H13 | 121.9° | 120.0° |
| S | C | C4 | 111.1° | 109.5° |
| S | C | O | 115.1° | 109.5° |
| S | C | H | 105.4° | 109.5° |
| C4 | C | O | 107.2° | 109.4° |
| C | C4 | O2 | 110.8° | 109.5° |
| C | C4 | C5 | 110.4° | 109.1° |
| C | C4 | H4 | 108.2° | 109.6° |
| C4 | C | H | 108.2° | 109.4° |
| C | O | C2 | 111.3° | 114.1° |
| O | C | H | 109.8° | 109.5° |
| O2 | C4 | C5 | 109.1° | 109.5° |
| O2 | C4 | H4 | 109.9° | 109.5° |
| C4 | O2 | HO2 | 109.5° | 114.0° |
| C4 | C5 | C1 | 110.4° | 109.0° |
| C4 | C5 | N | 110.9° | 109.5° |
| C4 | C5 | H5 | 109.3° | 109.6° |
| C5 | C4 | H4 | 108.3° | 109.5° |
| C1 | C5 | N | 106.9° | 109.6° |
| C5 | C1 | O1 | 114.1° | 109.5° |
| C5 | C1 | C2 | 104.4° | 109.1° |
| C1 | C5 | H5 | 109.8° | 109.5° |
| C5 | C1 | H1 | 109.1° | 109.5° |
| C5 | N | N2 | 114.8° | 125.8° |
| C5 | N | C6 | 134.3° | 125.8° |
| N | C5 | H5 | 109.6° | 109.6° |
| O1 | C1 | C2 | 110.2° | 109.5° |
| O1 | C1 | H1 | 110.0° | 109.6° |
| C1 | O1 | HO1 | 109.5° | 114.0° |
| C1 | C2 | C3 | 112.2° | 109.5° |
| C1 | C2 | O | 110.6° | 109.4° |
| C1 | C2 | H2 | 110.4° | 109.4° |
| C2 | C1 | H1 | 108.8° | 109.6° |
| C3 | C2 | O | 101.6° | 109.5° |
| C2 | C3 | O3 | 113.2° | 109.5° |
| C3 | C2 | H2 | 110.6° | 109.5° |
| C2 | C3 | H31 | 108.5° | 109.5° |
| C2 | C3 | H32 | 108.5° | 109.5° |
| O | C2 | H2 | 111.3° | 109.5° |
| O3 | C3 | H31 | 108.5° | 109.4° |
| O3 | C3 | H32 | 108.5° | 109.5° |
| C3 | O3 | HO3 | 109.5° | 114.0° |
| N2 | N | C6 | 110.8° | 108.4° |
| N | N2 | N1 | 108.3° | 110.5° |
| N | C6 | C7 | 104.2° | 106.0° |
| N | C6 | H6 | 127.9° | 127.0° |
| N2 | N1 | C7 | 103.1° | 108.8° |
| N1 | C7 | C6 | 113.7° | 106.2° |
| N1 | C7 | C14 | 123.3° | 126.9° |
| C6 | C7 | C14 | 122.2° | 126.9° |
| C7 | C6 | H6 | 127.9° | 127.0° |
| C7 | C14 | C16 | 117.7° | 122.9° |
| C7 | C14 | N3 | 122.1° | 122.9° |
| C16 | C14 | N3 | 117.9° | 114.2° |
| C14 | C16 | S1 | 109.4° | 108.0° |
| C14 | C16 | H16 | 125.3° | 126.0° |
| C14 | N3 | C15 | 106.5° | 116.9° |
| C16 | S1 | C15 | 88.6° | 90.5° |
| S1 | C16 | H16 | 125.3° | 126.0° |
| S1 | C15 | N3 | 116.0° | 110.4° |
| S1 | C15 | O4 | 120.4° | 124.8° |
| N3 | C15 | O4 | 122.2° | 124.8° |
| C15 | O4 | HO4 | 109.5° | 113.9° |
| H31 | C3 | H32 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C9 | C10 | C8 | 176.4° | 180.0° |
| CL1 | C9 | C10 | C11 | 179.8° | 180.0° |
| CL1 | C9 | C8 | C13 | 177.7° | 180.0° |
| CL1 | C9 | C8 | CL | 2.4° | 0.3° |
| CL1 | C9 | C10 | H10 | 0.2° | 0.0° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 3.9° | 0.0° |
| C10 | C9 | C8 | C13 | 1.3° | 0.0° |
| C10 | C9 | C8 | CL | 178.7° | 179.7° |
| C9 | C10 | C11 | H11 | 176.1° | 180.0° |
| C8 | C9 | C10 | C11 | 3.9° | 0.0° |
| C9 | C8 | C13 | C12 | 1.4° | 0.0° |
| C9 | C8 | C13 | CL | 179.9° | 179.8° |
| C9 | C8 | C13 | H13 | 178.6° | 179.8° |
| C8 | C9 | C10 | H10 | 176.2° | 180.0° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 1.3° | 0.0° |
| C10 | C11 | C12 | S | 177.2° | 180.0° |
| C11 | C12 | C13 | S | 178.5° | 180.0° |
| C11 | C12 | C13 | C8 | 1.4° | 0.0° |
| C11 | C12 | S | C | 72.5° | 0.0° |
| C11 | C12 | C13 | H13 | 178.6° | 179.8° |
| C12 | C11 | C10 | H10 | 176.1° | 180.0° |
| C12 | C13 | C8 | H13 | 180.0° | 179.7° |
| C12 | C13 | C8 | CL | 178.5° | 179.7° |
| C13 | C12 | S | C | 109.0° | 180.0° |
| C13 | C12 | C11 | H11 | 178.7° | 180.0° |
| S | C12 | C13 | C8 | 179.9° | 180.0° |
| C12 | S | C | C4 | 178.9° | 170.0° |
| C12 | S | C | O | 56.9° | 70.1° |
| S | C12 | C13 | H13 | 0.1° | 0.3° |
| S | C12 | C11 | H11 | 2.8° | 0.0° |
| C12 | S | C | H | 64.1° | 50.0° |
| CL | C8 | C13 | H13 | 1.5° | 0.0° |
| S | C | C4 | O | 126.5° | 120.0° |
| S | C | C4 | H | 115.2° | 120.0° |
| S | C | O | H | 118.6° | 120.0° |
| S | C | C4 | O2 | 50.7° | 57.7° |
| S | C | C4 | C5 | 70.3° | 177.6° |
| S | C | O | C2 | 63.3° | 178.8° |
| S | C | C4 | H4 | 171.3° | 62.4° |
| C4 | C | O | H | 117.3° | 120.0° |
| C | C4 | O2 | C5 | 121.8° | 119.6° |
| C | C4 | O2 | H4 | 119.6° | 120.2° |
| C | C4 | C5 | H4 | 118.3° | 120.0° |
| C | C4 | C5 | C1 | 58.3° | 57.0° |
| C | C4 | C5 | N | 176.5° | 62.9° |
| C4 | C | O | C2 | 60.8° | 61.2° |
| C | C4 | C5 | H5 | 62.6° | 176.9° |
| C | C4 | O2 | HO2 | 180.0° | 60.4° |
| O | C | C4 | O2 | 177.2° | 62.3° |
| O | C | C4 | C5 | 56.2° | 57.6° |
| C | O | C2 | C1 | 67.6° | 61.2° |
| C | O | C2 | C3 | 173.2° | 58.8° |
| C | O | C2 | H2 | 55.5° | 178.8° |
| O | C | C4 | H4 | 62.2° | 177.6° |
| O2 | C4 | C5 | H4 | 119.6° | 120.1° |
| O2 | C4 | C5 | C1 | 179.7° | 62.9° |
| O2 | C4 | C5 | N | 61.4° | 177.2° |
| O2 | C4 | C5 | H5 | 59.4° | 57.0° |
| O2 | C4 | C | H | 64.4° | 177.7° |
| C4 | C5 | C1 | N | 120.7° | 119.9° |
| C4 | C5 | C1 | H5 | 120.6° | 119.9° |
| C4 | C5 | N | H5 | 120.7° | 120.2° |
| C4 | C5 | C1 | O1 | 61.2° | 176.9° |
| C4 | C5 | C1 | C2 | 59.2° | 57.0° |
| C4 | C5 | N | N2 | 121.5° | 146.7° |
| C4 | C5 | N | C6 | 52.5° | 33.4° |
| C5 | C4 | C | H | 174.5° | 62.4° |
| C5 | C4 | O2 | HO2 | 58.2° | 180.0° |
| C4 | C5 | C1 | H1 | 175.4° | 63.0° |
| C1 | C5 | N | H5 | 118.9° | 120.2° |
| C5 | C1 | O1 | C2 | 117.1° | 119.6° |
| C5 | C1 | O1 | H1 | 123.0° | 120.1° |
| C5 | C1 | C2 | H1 | 116.4° | 119.9° |
| C5 | C1 | C2 | C3 | 176.0° | 62.4° |
| C5 | C1 | C2 | O | 63.4° | 57.7° |
| C1 | C5 | N | N2 | 118.1° | 27.1° |
| C1 | C5 | N | C6 | 67.9° | 153.0° |
| C5 | C1 | C2 | H2 | 60.2° | 177.7° |
| C1 | C5 | C4 | H4 | 60.1° | 177.0° |
| C5 | C1 | O1 | HO1 | 180.0° | 179.9° |
| N | C5 | C1 | O1 | 59.5° | 57.0° |
| N | C5 | C1 | C2 | 179.8° | 62.9° |
| C5 | N | N2 | C6 | 175.4° | 179.9° |
| C5 | N | N2 | N1 | 176.8° | 179.9° |
| C5 | N | C6 | C7 | 174.2° | 179.7° |
| C5 | N | C6 | H6 | 5.8° | 0.0° |
| N | C5 | C4 | H4 | 58.2° | 57.1° |
| N | C5 | C1 | H1 | 64.0° | 177.2° |
| O1 | C1 | C2 | H1 | 120.6° | 120.2° |
| O1 | C1 | C2 | C3 | 53.0° | 57.5° |
| O1 | C1 | C2 | O | 59.6° | 177.5° |
| O1 | C1 | C5 | H5 | 178.2° | 63.2° |
| O1 | C1 | C2 | H2 | 176.9° | 62.5° |
| C1 | C2 | C3 | O | 118.1° | 120.0° |
| C1 | C2 | C3 | H2 | 123.7° | 119.9° |
| C1 | C2 | O | H2 | 123.1° | 119.9° |
| C1 | C2 | C3 | O3 | 175.9° | 173.1° |
| C2 | C1 | C5 | H5 | 61.4° | 176.9° |
| C1 | C2 | C3 | H31 | 55.3° | 53.1° |
| C1 | C2 | C3 | H32 | 63.6° | 66.9° |
| C2 | C1 | O1 | HO1 | 62.9° | 60.4° |
| C3 | C2 | O | H2 | 117.7° | 120.1° |
| C2 | C3 | O3 | H31 | 120.6° | 120.0° |
| C2 | C3 | O3 | H32 | 120.6° | 120.0° |
| C2 | C3 | H31 | H32 | 118.3° | 120.1° |
| C2 | C3 | O3 | HO3 | 180.0° | 180.0° |
| C3 | C2 | C1 | H1 | 67.6° | 177.7° |
| O | C2 | C3 | O3 | 66.0° | 67.0° |
| O | C2 | C3 | H31 | 173.4° | 173.1° |
| O | C2 | C3 | H32 | 54.5° | 53.0° |
| C2 | O | C | H | 178.1° | 58.8° |
| O | C2 | C1 | H1 | 179.8° | 62.3° |
| O3 | C3 | C2 | H2 | 52.1° | 53.1° |
| O3 | C3 | H31 | H32 | 118.3° | 120.0° |
| N | N2 | N1 | C7 | 2.1° | 0.3° |
| N2 | N | C6 | C7 | 0.0° | 0.2° |
| N2 | N | C6 | H6 | 180.0° | 180.0° |
| N2 | N | C5 | H5 | 0.8° | 93.1° |
| C6 | N | N2 | N1 | 1.4° | 0.0° |
| N | C6 | C7 | N1 | 1.4° | 0.4° |
| N | C6 | C7 | H6 | 180.0° | 179.7° |
| N | C6 | C7 | C14 | 171.2° | 180.0° |
| C6 | N | C5 | H5 | 173.2° | 86.8° |
| N2 | N1 | C7 | C6 | 2.2° | 0.4° |
| N2 | N1 | C7 | C14 | 171.8° | 180.0° |
| N1 | C7 | C6 | C14 | 169.8° | 179.6° |
| N1 | C7 | C14 | C16 | 19.5° | 0.0° |
| N1 | C7 | C14 | N3 | 178.5° | 179.6° |
| N1 | C7 | C6 | H6 | 178.6° | 179.9° |
| C6 | C7 | C14 | C16 | 149.3° | 179.5° |
| C6 | C7 | C14 | N3 | 12.7° | 0.1° |
| C7 | C14 | C16 | N3 | 162.7° | 179.6° |
| C7 | C14 | C16 | S1 | 172.4° | 180.0° |
| C7 | C14 | N3 | C15 | 175.4° | 179.9° |
| C14 | C7 | C6 | H6 | 8.8° | 0.3° |
| C7 | C14 | C16 | H16 | 7.6° | 0.4° |
| C14 | C16 | S1 | H16 | 180.0° | 179.6° |
| C14 | C16 | S1 | C15 | 1.8° | 0.2° |
| C16 | C14 | N3 | C15 | 13.5° | 0.5° |
| N3 | C14 | C16 | S1 | 9.7° | 0.4° |
| C14 | N3 | C15 | S1 | 11.7° | 0.3° |
| C14 | N3 | C15 | O4 | 178.3° | 180.0° |
| N3 | C14 | C16 | H16 | 170.3° | 180.0° |
| C16 | S1 | C15 | N3 | 5.8° | 0.0° |
| C16 | S1 | C15 | O4 | 172.7° | 179.7° |
| S1 | C15 | N3 | O4 | 166.6° | 179.7° |
| S1 | C15 | O4 | HO4 | 0.0° | 89.8° |
| C15 | S1 | C16 | H16 | 178.2° | 179.8° |
| N3 | C15 | O4 | HO4 | 166.0° | 89.9° |
| H11 | C11 | C10 | H10 | 3.9° | 0.0° |
| H5 | C5 | C4 | H4 | 179.0° | 63.1° |
| H5 | C5 | C1 | H1 | 54.8° | 56.9° |
| H2 | C2 | C3 | H31 | 68.4° | 66.8° |
| H2 | C2 | C3 | H32 | 172.7° | 173.1° |
| H2 | C2 | C1 | H1 | 56.2° | 57.7° |
| H31 | C3 | O3 | HO3 | 59.4° | 60.0° |
| H32 | C3 | O3 | HO3 | 59.4° | 59.9° |
| H4 | C4 | C | H | 56.1° | 57.5° |
| H4 | C4 | O2 | HO2 | 60.4° | 59.9° |
| H1 | C1 | O1 | HO1 | 57.0° | 59.8° |
