YHM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL01 | C02 | sing | 1.74Å | 1.78Å | |
| C02 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
| C02 | C03 | sing | 1.38Å | 1.38Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.38Å | Aromatic |
| C03 | C04 | doub | 1.38Å | 1.38Å | Aromatic |
| C22 | C06 | doub | 1.38Å | 1.38Å | Aromatic |
| C04 | C06 | sing | 1.38Å | 1.39Å | Aromatic |
| C04 | CL05 | sing | 1.74Å | 1.79Å | |
| C06 | C07 | sing | 1.51Å | 1.52Å | |
| C09 | O08 | sing | 1.43Å | 1.39Å | |
| C09 | C10 | sing | 1.51Å | 1.53Å | |
| C07 | O08 | sing | 1.43Å | 1.40Å | |
| C07 | C16 | sing | 1.53Å | 1.54Å | |
| C15 | C10 | sing | 1.38Å | 1.53Å | Aromatic |
| C15 | C14 | doub | 1.33Å | 1.43Å | Aromatic |
| C10 | C11 | doub | 1.34Å | 1.43Å | Aromatic |
| C20 | C21 | doub | 1.35Å | 1.36Å | Aromatic |
| C20 | N19 | sing | 1.34Å | 1.31Å | Aromatic |
| C21 | N17 | sing | 1.37Å | 1.31Å | Aromatic |
| N17 | C16 | sing | 1.47Å | 1.45Å | |
| N17 | C18 | sing | 1.35Å | 1.34Å | Aromatic |
| N19 | C18 | doub | 1.31Å | 1.34Å | Aromatic |
| C14 | S13 | sing | 1.76Å | 1.62Å | Aromatic |
| C11 | CL12 | sing | 1.74Å | 1.79Å | |
| C11 | S13 | sing | 1.76Å | 1.62Å | Aromatic |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C03 | H031 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL01 | C02 | C23 | 119.1° | 120.0° |
| CL01 | C02 | C03 | 119.9° | 120.0° |
| C23 | C02 | C03 | 121.0° | 119.9° |
| C02 | C23 | C22 | 119.2° | 120.1° |
| C02 | C23 | H231 | 120.4° | 119.9° |
| C02 | C03 | C04 | 120.1° | 120.0° |
| C02 | C03 | H031 | 119.9° | 120.0° |
| C23 | C22 | C06 | 120.4° | 120.0° |
| C23 | C22 | H221 | 119.8° | 120.0° |
| C22 | C23 | H231 | 120.4° | 120.0° |
| C03 | C04 | C06 | 118.8° | 120.0° |
| C03 | C04 | CL05 | 118.0° | 120.0° |
| C04 | C03 | H031 | 120.0° | 120.0° |
| C22 | C06 | C04 | 120.5° | 120.0° |
| C22 | C06 | C07 | 115.8° | 120.0° |
| C06 | C22 | H221 | 119.8° | 120.0° |
| C06 | C04 | CL05 | 123.1° | 120.0° |
| C04 | C06 | C07 | 123.7° | 120.0° |
| C06 | C07 | O08 | 110.4° | 109.5° |
| C06 | C07 | C16 | 112.0° | 109.4° |
| C06 | C07 | H071 | 109.8° | 109.5° |
| O08 | C09 | C10 | 102.8° | 109.5° |
| C09 | O08 | C07 | 122.2° | 114.0° |
| O08 | C09 | H092 | 111.1° | 109.5° |
| O08 | C09 | H091 | 111.1° | 109.4° |
| C09 | C10 | C15 | 126.3° | 122.5° |
| C09 | C10 | C11 | 123.8° | 122.5° |
| C10 | C09 | H092 | 111.1° | 109.5° |
| C10 | C09 | H091 | 111.2° | 109.4° |
| O08 | C07 | C16 | 103.2° | 109.5° |
| O08 | C07 | H071 | 111.7° | 109.5° |
| C07 | C16 | N17 | 114.7° | 109.4° |
| C16 | C07 | H071 | 109.6° | 109.5° |
| C07 | C16 | H161 | 108.2° | 109.5° |
| C07 | C16 | H162 | 108.1° | 109.5° |
| C10 | C15 | C14 | 110.0° | 114.9° |
| C15 | C10 | C11 | 109.9° | 114.9° |
| C10 | C15 | H151 | 125.0° | 122.6° |
| C15 | C14 | S13 | 109.3° | 109.6° |
| C14 | C15 | H151 | 125.0° | 122.5° |
| C15 | C14 | H141 | 125.4° | 125.2° |
| C10 | C11 | CL12 | 124.7° | 125.2° |
| C10 | C11 | S13 | 109.3° | 109.6° |
| C21 | C20 | N19 | 107.5° | 108.0° |
| C20 | C21 | N17 | 108.0° | 106.8° |
| C21 | C20 | H201 | 126.2° | 126.0° |
| C20 | C21 | H211 | 126.0° | 126.6° |
| C20 | N19 | C18 | 108.6° | 109.3° |
| N19 | C20 | H201 | 126.2° | 126.0° |
| C21 | N17 | C16 | 126.0° | 126.4° |
| C21 | N17 | C18 | 108.3° | 107.2° |
| N17 | C21 | H211 | 126.0° | 126.6° |
| C16 | N17 | C18 | 125.8° | 126.4° |
| N17 | C16 | H161 | 108.1° | 109.4° |
| N17 | C16 | H162 | 108.2° | 109.4° |
| N17 | C18 | N19 | 107.6° | 108.7° |
| N17 | C18 | H181 | 126.2° | 125.7° |
| N19 | C18 | H181 | 126.2° | 125.7° |
| C14 | S13 | C11 | 101.5° | 91.0° |
| S13 | C14 | H141 | 125.4° | 125.2° |
| CL12 | C11 | S13 | 126.0° | 125.2° |
| H092 | C09 | H091 | 109.5° | 109.5° |
| H161 | C16 | H162 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL01 | C02 | C23 | C03 | 179.8° | 180.0° |
| CL01 | C02 | C23 | C22 | 180.0° | 180.0° |
| CL01 | C02 | C03 | C04 | 179.9° | 179.7° |
| CL01 | C02 | C03 | H031 | 0.1° | 0.0° |
| CL01 | C02 | C23 | H231 | 0.0° | 0.0° |
| C02 | C23 | C22 | H231 | 180.0° | 180.0° |
| C23 | C02 | C03 | C04 | 0.1° | 0.3° |
| C02 | C23 | C22 | C06 | 0.6° | 0.0° |
| C02 | C23 | C22 | H221 | 179.4° | 179.7° |
| C23 | C02 | C03 | H031 | 179.9° | 180.0° |
| C03 | C02 | C23 | C22 | 0.2° | 0.0° |
| C02 | C03 | C04 | H031 | 180.0° | 179.7° |
| C02 | C03 | C04 | C06 | 0.3° | 0.6° |
| C02 | C03 | C04 | CL05 | 179.9° | 180.0° |
| C03 | C02 | C23 | H231 | 179.8° | 179.9° |
| C23 | C22 | C06 | H221 | 180.0° | 179.7° |
| C23 | C22 | C06 | C04 | 0.8° | 0.3° |
| C23 | C22 | C06 | C07 | 179.6° | 179.7° |
| C03 | C04 | C06 | C22 | 0.7° | 0.6° |
| C03 | C04 | C06 | CL05 | 179.5° | 179.4° |
| C03 | C04 | C06 | C07 | 179.8° | 179.4° |
| C22 | C06 | C04 | C07 | 179.5° | 179.9° |
| C22 | C06 | C04 | CL05 | 179.8° | 180.0° |
| C22 | C06 | C07 | O08 | 157.1° | 25.0° |
| C22 | C06 | C07 | C16 | 88.6° | 95.0° |
| C22 | C06 | C07 | H071 | 33.5° | 145.0° |
| C06 | C22 | C23 | H231 | 179.4° | 179.9° |
| C04 | C06 | C07 | O08 | 22.4° | 155.0° |
| C04 | C06 | C07 | C16 | 91.9° | 85.0° |
| C04 | C06 | C22 | H221 | 179.2° | 180.0° |
| C06 | C04 | C03 | H031 | 179.7° | 179.7° |
| C04 | C06 | C07 | H071 | 146.0° | 35.1° |
| CL05 | C04 | C06 | C07 | 0.3° | 0.1° |
| CL05 | C04 | C03 | H031 | 0.2° | 0.3° |
| C06 | C07 | O08 | C09 | 104.1° | 150.0° |
| C06 | C07 | O08 | C16 | 119.9° | 120.0° |
| C06 | C07 | O08 | H071 | 122.5° | 120.0° |
| C06 | C07 | C16 | H071 | 122.1° | 120.0° |
| C06 | C07 | C16 | N17 | 64.9° | 175.0° |
| C07 | C06 | C22 | H221 | 0.4° | 0.1° |
| C06 | C07 | C16 | H161 | 55.9° | 55.0° |
| C06 | C07 | C16 | H162 | 174.3° | 65.0° |
| O08 | C09 | C10 | H092 | 118.9° | 120.0° |
| O08 | C09 | C10 | H091 | 118.9° | 119.9° |
| C09 | O08 | C07 | C16 | 136.0° | 90.0° |
| O08 | C09 | C10 | C15 | 106.5° | 0.3° |
| O08 | C09 | C10 | C11 | 72.0° | 180.0° |
| C09 | O08 | C07 | H071 | 18.4° | 30.0° |
| O08 | C09 | H092 | H091 | 123.1° | 120.0° |
| C10 | C09 | O08 | C07 | 155.9° | 180.0° |
| C09 | C10 | C15 | C11 | 178.7° | 179.7° |
| C09 | C10 | C15 | C14 | 179.4° | 179.7° |
| C09 | C10 | C11 | CL12 | 1.1° | 0.4° |
| C09 | C10 | C11 | S13 | 179.4° | 179.7° |
| C09 | C10 | C15 | H151 | 0.7° | 0.3° |
| C10 | C09 | H092 | H091 | 123.2° | 120.0° |
| O08 | C07 | C16 | H071 | 119.1° | 120.0° |
| O08 | C07 | C16 | N17 | 176.4° | 65.0° |
| C07 | O08 | C09 | H092 | 85.2° | 60.0° |
| C07 | O08 | C09 | H091 | 37.0° | 60.0° |
| O08 | C07 | C16 | H161 | 62.8° | 175.0° |
| O08 | C07 | C16 | H162 | 55.6° | 54.9° |
| C07 | C16 | N17 | C21 | 84.0° | 90.0° |
| C07 | C16 | N17 | H161 | 120.8° | 120.0° |
| C07 | C16 | N17 | H162 | 120.8° | 120.0° |
| C07 | C16 | N17 | C18 | 97.0° | 90.0° |
| C07 | C16 | H161 | H162 | 117.6° | 120.1° |
| C10 | C15 | C14 | H151 | 180.0° | 179.9° |
| C10 | C15 | C14 | S13 | 0.3° | 0.0° |
| C15 | C10 | C11 | CL12 | 179.8° | 180.0° |
| C15 | C10 | C11 | S13 | 0.7° | 0.0° |
| C15 | C10 | C09 | H092 | 12.4° | 119.7° |
| C15 | C10 | C09 | H091 | 134.6° | 120.3° |
| C10 | C15 | C14 | H141 | 179.7° | 180.0° |
| C14 | C15 | C10 | C11 | 0.7° | 0.0° |
| C15 | C14 | S13 | H141 | 180.0° | 179.9° |
| C15 | C14 | S13 | C11 | 0.1° | 0.0° |
| C10 | C11 | S13 | C14 | 0.5° | 0.1° |
| C10 | C11 | CL12 | S13 | 179.4° | 179.9° |
| C11 | C10 | C15 | H151 | 179.3° | 179.9° |
| C11 | C10 | C09 | H092 | 169.2° | 59.9° |
| C11 | C10 | C09 | H091 | 47.0° | 60.1° |
| C21 | C20 | N19 | H201 | 180.0° | 179.8° |
| C20 | C21 | N17 | H211 | 180.0° | 179.9° |
| C20 | C21 | N17 | C16 | 179.9° | 179.9° |
| C20 | C21 | N17 | C18 | 1.0° | 0.1° |
| C21 | C20 | N19 | C18 | 1.1° | 0.0° |
| N19 | C20 | C21 | N17 | 1.3° | 0.1° |
| C20 | N19 | C18 | N17 | 0.5° | 0.0° |
| N19 | C20 | C21 | H211 | 178.7° | 180.0° |
| C20 | N19 | C18 | H181 | 179.5° | 180.0° |
| C21 | N17 | C16 | C18 | 179.0° | 180.0° |
| C21 | N17 | C18 | N19 | 0.3° | 0.0° |
| N17 | C21 | C20 | H201 | 178.7° | 179.8° |
| C21 | N17 | C16 | H161 | 36.8° | 30.0° |
| C21 | N17 | C16 | H162 | 155.3° | 150.0° |
| C21 | N17 | C18 | H181 | 179.7° | 180.0° |
| C16 | N17 | C18 | N19 | 179.4° | 180.0° |
| C16 | N17 | C21 | H211 | 0.1° | 0.0° |
| N17 | C16 | C07 | H071 | 57.3° | 55.0° |
| N17 | C16 | H161 | H162 | 117.6° | 119.9° |
| C16 | N17 | C18 | H181 | 0.6° | 0.1° |
| N17 | C18 | N19 | H181 | 180.0° | 180.0° |
| C18 | N17 | C21 | H211 | 179.0° | 180.0° |
| C18 | N17 | C16 | H161 | 142.2° | 150.0° |
| C18 | N17 | C16 | H162 | 23.7° | 30.0° |
| C18 | N19 | C20 | H201 | 178.9° | 179.8° |
| C14 | S13 | C11 | CL12 | 180.0° | 180.0° |
| S13 | C14 | C15 | H151 | 179.7° | 180.0° |
| C11 | S13 | C14 | H141 | 179.9° | 180.0° |
| H151 | C15 | C14 | H141 | 0.3° | 0.1° |
| H201 | C20 | C21 | H211 | 1.3° | 0.2° |
| H221 | C22 | C23 | H231 | 0.6° | 0.2° |
| H071 | C07 | C16 | H161 | 178.0° | 65.0° |
| H071 | C07 | C16 | H162 | 63.5° | 175.0° |
