KY6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C08 | C07 | doub | 1.36Å | 1.37Å | Aromatic |
| C08 | C09 | sing | 1.42Å | 1.41Å | Aromatic |
| C07 | C06 | sing | 1.40Å | 1.39Å | Aromatic |
| C10 | C09 | sing | 1.40Å | 1.42Å | Aromatic |
| C10 | C11 | doub | 1.35Å | 1.38Å | Aromatic |
| C09 | C25 | doub | 1.40Å | 1.37Å | Aromatic |
| C06 | N02 | sing | 1.39Å | 1.46Å | |
| C06 | C26 | doub | 1.38Å | 1.40Å | Aromatic |
| N02 | C01 | sing | 1.47Å | 1.45Å | |
| N02 | C03 | sing | 1.47Å | 1.45Å | |
| C11 | C12 | sing | 1.41Å | 1.54Å | |
| C11 | S24 | sing | 1.75Å | 1.74Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.32Å | |
| C03 | C04 | sing | 1.53Å | 1.53Å | |
| C25 | C26 | sing | 1.40Å | 1.40Å | Aromatic |
| C25 | S24 | sing | 1.76Å | 1.75Å | Aromatic |
| C17 | C18 | doub | 1.37Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.40Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.40Å | 1.39Å | Aromatic |
| C16 | C13 | sing | 1.48Å | 1.53Å | |
| C16 | C23 | doub | 1.40Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.43Å | 1.52Å | |
| C19 | C20 | sing | 1.43Å | 1.53Å | |
| C19 | C22 | doub | 1.40Å | 1.39Å | Aromatic |
| C20 | N21 | trip | 1.14Å | 1.13Å | |
| C23 | C22 | sing | 1.37Å | 1.39Å | Aromatic |
| C04 | O05 | sing | 1.43Å | 1.40Å | |
| C14 | N15 | trip | 1.14Å | 1.13Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C26 | H261 | sing | 1.08Å | 1.08Å | |
| O05 | H051 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C07 | C08 | C09 | 119.9° | 120.6° |
| C08 | C07 | C06 | 120.4° | 120.5° |
| C08 | C07 | H071 | 119.8° | 119.7° |
| C07 | C08 | H081 | 120.1° | 119.7° |
| C08 | C09 | C10 | 122.7° | 128.6° |
| C08 | C09 | C25 | 120.2° | 118.7° |
| C09 | C08 | H081 | 120.1° | 119.7° |
| C07 | C06 | N02 | 120.0° | 119.9° |
| C07 | C06 | C26 | 119.7° | 120.1° |
| C06 | C07 | H071 | 119.8° | 119.7° |
| C09 | C10 | C11 | 115.1° | 115.3° |
| C10 | C09 | C25 | 117.1° | 112.7° |
| C09 | C10 | H101 | 122.5° | 122.3° |
| C10 | C11 | C12 | 123.6° | 124.7° |
| C10 | C11 | S24 | 105.5° | 110.5° |
| C11 | C10 | H101 | 122.5° | 122.4° |
| C09 | C25 | C26 | 120.0° | 119.9° |
| C09 | C25 | S24 | 104.6° | 109.8° |
| N02 | C06 | C26 | 120.3° | 120.0° |
| C06 | N02 | C01 | 120.1° | 120.0° |
| C06 | N02 | C03 | 119.4° | 120.0° |
| C06 | C26 | C25 | 119.9° | 120.2° |
| C06 | C26 | H261 | 120.1° | 120.0° |
| C01 | N02 | C03 | 120.5° | 120.0° |
| N02 | C01 | H013 | 109.5° | 109.5° |
| N02 | C01 | H012 | 109.5° | 109.5° |
| N02 | C01 | H011 | 109.5° | 109.5° |
| N02 | C03 | C04 | 110.3° | 109.4° |
| N02 | C03 | H032 | 109.3° | 109.4° |
| N02 | C03 | H031 | 109.3° | 109.5° |
| C12 | C11 | S24 | 130.9° | 124.8° |
| C11 | C12 | C13 | 123.6° | 120.0° |
| C11 | C12 | H121 | 118.2° | 120.0° |
| C11 | S24 | C25 | 97.7° | 91.7° |
| C12 | C13 | C16 | 120.2° | 120.0° |
| C12 | C13 | C14 | 121.7° | 120.0° |
| C13 | C12 | H121 | 118.2° | 120.0° |
| C03 | C04 | O05 | 108.6° | 109.5° |
| C04 | C03 | H032 | 109.3° | 109.5° |
| C04 | C03 | H031 | 109.3° | 109.4° |
| C03 | C04 | H041 | 109.7° | 109.5° |
| C03 | C04 | H042 | 109.7° | 109.5° |
| C26 | C25 | S24 | 135.4° | 130.3° |
| C25 | C26 | H261 | 120.1° | 119.9° |
| C18 | C17 | C16 | 120.2° | 120.1° |
| C17 | C18 | C19 | 119.6° | 119.9° |
| C18 | C17 | H171 | 119.9° | 119.9° |
| C17 | C18 | H181 | 120.2° | 120.0° |
| C17 | C16 | C13 | 120.4° | 120.0° |
| C17 | C16 | C23 | 119.9° | 120.0° |
| C16 | C17 | H171 | 119.9° | 120.0° |
| C18 | C19 | C20 | 120.5° | 120.0° |
| C18 | C19 | C22 | 120.0° | 120.0° |
| C19 | C18 | H181 | 120.2° | 120.0° |
| C13 | C16 | C23 | 119.7° | 120.0° |
| C16 | C13 | C14 | 118.1° | 120.0° |
| C16 | C23 | C22 | 119.9° | 120.0° |
| C16 | C23 | H231 | 120.0° | 120.0° |
| C13 | C14 | N15 | 174.9° | 179.9° |
| C20 | C19 | C22 | 119.5° | 120.0° |
| C19 | C20 | N21 | 179.7° | 180.0° |
| C19 | C22 | C23 | 120.3° | 120.0° |
| C19 | C22 | H221 | 119.9° | 120.0° |
| C23 | C22 | H221 | 119.8° | 120.0° |
| C22 | C23 | H231 | 120.1° | 120.0° |
| O05 | C04 | H041 | 109.7° | 109.5° |
| O05 | C04 | H042 | 109.7° | 109.5° |
| C04 | O05 | H051 | 109.5° | 114.0° |
| H013 | C01 | H012 | 109.4° | 109.5° |
| H013 | C01 | H011 | 109.5° | 109.5° |
| H012 | C01 | H011 | 109.5° | 109.4° |
| H032 | C03 | H031 | 109.4° | 109.5° |
| H041 | C04 | H042 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C07 | C08 | C09 | H081 | 180.0° | 180.0° |
| C08 | C07 | C06 | H071 | 180.0° | 180.0° |
| C07 | C08 | C09 | C10 | 180.0° | 180.0° |
| C07 | C08 | C09 | C25 | 0.2° | 0.1° |
| C08 | C07 | C06 | N02 | 179.9° | 180.0° |
| C08 | C07 | C06 | C26 | 0.1° | 0.0° |
| C09 | C08 | C07 | C06 | 0.2° | 0.0° |
| C08 | C09 | C10 | C25 | 179.8° | 180.0° |
| C08 | C09 | C10 | C11 | 178.9° | 180.0° |
| C08 | C09 | C25 | C26 | 0.2° | 0.1° |
| C08 | C09 | C25 | S24 | 179.7° | 180.0° |
| C08 | C09 | C10 | H101 | 1.1° | 0.3° |
| C09 | C08 | C07 | H071 | 179.8° | 180.0° |
| C07 | C06 | N02 | C26 | 179.8° | 179.9° |
| C07 | C06 | N02 | C01 | 154.4° | 180.0° |
| C07 | C06 | N02 | C03 | 25.6° | 0.0° |
| C07 | C06 | C26 | C25 | 0.1° | 0.1° |
| C06 | C07 | C08 | H081 | 179.8° | 180.0° |
| C07 | C06 | C26 | H261 | 179.9° | 180.0° |
| C09 | C10 | C11 | H101 | 180.0° | 179.8° |
| C09 | C10 | C11 | C12 | 178.7° | 180.0° |
| C09 | C10 | C11 | S24 | 1.3° | 0.0° |
| C10 | C09 | C25 | C26 | 180.0° | 179.9° |
| C10 | C09 | C25 | S24 | 0.1° | 0.0° |
| C10 | C09 | C08 | H081 | 0.0° | 0.0° |
| C11 | C10 | C09 | C25 | 0.9° | 0.0° |
| C10 | C11 | C12 | S24 | 176.7° | 180.0° |
| C10 | C11 | C12 | C13 | 159.4° | 180.0° |
| C10 | C11 | S24 | C25 | 1.1° | 0.0° |
| C10 | C11 | C12 | H121 | 20.6° | 0.0° |
| C09 | C25 | C26 | C06 | 0.1° | 0.1° |
| C09 | C25 | S24 | C11 | 0.6° | 0.0° |
| C09 | C25 | C26 | S24 | 179.9° | 179.9° |
| C25 | C09 | C10 | H101 | 179.0° | 179.8° |
| C25 | C09 | C08 | H081 | 179.8° | 180.0° |
| C09 | C25 | C26 | H261 | 179.9° | 180.0° |
| C06 | N02 | C01 | C03 | 180.0° | 180.0° |
| C06 | N02 | C03 | C04 | 106.9° | 90.0° |
| N02 | C06 | C26 | C25 | 179.9° | 180.0° |
| C06 | N02 | C01 | H013 | 180.0° | 90.0° |
| C06 | N02 | C01 | H012 | 60.0° | 150.0° |
| C06 | N02 | C01 | H011 | 60.0° | 30.0° |
| C06 | N02 | C03 | H032 | 13.2° | 30.0° |
| C06 | N02 | C03 | H031 | 132.9° | 150.0° |
| N02 | C06 | C07 | H071 | 0.1° | 0.0° |
| N02 | C06 | C26 | H261 | 0.1° | 0.0° |
| C26 | C06 | N02 | C01 | 25.8° | 0.0° |
| C26 | C06 | N02 | C03 | 154.2° | 180.0° |
| C06 | C26 | C25 | H261 | 180.0° | 179.9° |
| C06 | C26 | C25 | S24 | 179.8° | 180.0° |
| C26 | C06 | C07 | H071 | 179.8° | 180.0° |
| C01 | N02 | C03 | C04 | 73.1° | 90.0° |
| N02 | C01 | H013 | H012 | 120.0° | 120.0° |
| N02 | C01 | H013 | H011 | 120.0° | 120.0° |
| N02 | C01 | H012 | H011 | 120.0° | 120.0° |
| C01 | N02 | C03 | H032 | 166.8° | 150.0° |
| C01 | N02 | C03 | H031 | 47.1° | 30.0° |
| N02 | C03 | C04 | H032 | 120.1° | 119.9° |
| N02 | C03 | C04 | H031 | 120.2° | 120.0° |
| N02 | C03 | C04 | O05 | 136.1° | 65.0° |
| C03 | N02 | C01 | H013 | 0.0° | 90.0° |
| C03 | N02 | C01 | H012 | 120.0° | 30.0° |
| C03 | N02 | C01 | H011 | 120.0° | 150.0° |
| N02 | C03 | H032 | H031 | 119.6° | 120.0° |
| N02 | C03 | C04 | H041 | 104.1° | 175.0° |
| N02 | C03 | C04 | H042 | 16.2° | 55.0° |
| C11 | C12 | C13 | H121 | 180.0° | 180.0° |
| C12 | C11 | S24 | C25 | 178.2° | 180.0° |
| C11 | C12 | C13 | C16 | 178.0° | 180.0° |
| C11 | C12 | C13 | C14 | 3.8° | 0.0° |
| C12 | C11 | C10 | H101 | 1.3° | 0.2° |
| S24 | C11 | C12 | C13 | 17.3° | 0.0° |
| C11 | S24 | C25 | C26 | 179.3° | 179.9° |
| S24 | C11 | C10 | H101 | 178.7° | 179.8° |
| S24 | C11 | C12 | H121 | 162.7° | 180.0° |
| C12 | C13 | C16 | C17 | 25.8° | 64.7° |
| C12 | C13 | C16 | C14 | 178.2° | 180.0° |
| C12 | C13 | C16 | C23 | 157.2° | 115.0° |
| C12 | C13 | C14 | N15 | 85.8° | 34.5° |
| C03 | C04 | O05 | H041 | 119.9° | 120.0° |
| C03 | C04 | O05 | H042 | 119.8° | 120.0° |
| C04 | C03 | H032 | H031 | 119.6° | 120.0° |
| C03 | C04 | H041 | H042 | 120.4° | 120.0° |
| C03 | C04 | O05 | H051 | 180.0° | 180.0° |
| S24 | C25 | C26 | H261 | 0.2° | 0.1° |
| C18 | C17 | C16 | H171 | 180.0° | 179.9° |
| C17 | C18 | C19 | H181 | 180.0° | 180.0° |
| C18 | C17 | C16 | C13 | 179.1° | 179.9° |
| C18 | C17 | C16 | C23 | 2.1° | 0.3° |
| C17 | C18 | C19 | C20 | 180.0° | 180.0° |
| C17 | C18 | C19 | C22 | 0.1° | 0.0° |
| C16 | C17 | C18 | C19 | 1.1° | 0.0° |
| C17 | C16 | C13 | C23 | 177.0° | 179.8° |
| C17 | C16 | C13 | C14 | 156.0° | 115.3° |
| C17 | C16 | C23 | C22 | 2.0° | 0.5° |
| C16 | C17 | C18 | H181 | 178.9° | 180.0° |
| C17 | C16 | C23 | H231 | 178.0° | 179.7° |
| C18 | C19 | C20 | C22 | 179.9° | 180.0° |
| C18 | C19 | C20 | N21 | 178.7° | 12.0° |
| C18 | C19 | C22 | C23 | 0.0° | 0.2° |
| C19 | C18 | C17 | H171 | 178.9° | 180.0° |
| C18 | C19 | C22 | H221 | 180.0° | 180.0° |
| C13 | C16 | C23 | C22 | 179.0° | 179.7° |
| C16 | C13 | C14 | N15 | 92.3° | 145.5° |
| C16 | C13 | C12 | H121 | 2.0° | 0.0° |
| C13 | C16 | C17 | H171 | 0.9° | 0.0° |
| C13 | C16 | C23 | H231 | 1.0° | 0.1° |
| C23 | C16 | C13 | C14 | 21.0° | 65.0° |
| C16 | C23 | C22 | C19 | 0.9° | 0.5° |
| C16 | C23 | C22 | H231 | 180.0° | 179.8° |
| C23 | C16 | C17 | H171 | 177.9° | 179.8° |
| C16 | C23 | C22 | H221 | 179.1° | 179.7° |
| C14 | C13 | C12 | H121 | 176.2° | 180.0° |
| C20 | C19 | C22 | C23 | 179.9° | 179.7° |
| C20 | C19 | C18 | H181 | 0.0° | 0.0° |
| C20 | C19 | C22 | H221 | 0.1° | 0.0° |
| C22 | C19 | C20 | N21 | 1.3° | 168.0° |
| C19 | C22 | C23 | H221 | 180.0° | 179.8° |
| C22 | C19 | C18 | H181 | 179.9° | 180.0° |
| C19 | C22 | C23 | H231 | 179.1° | 179.7° |
| O05 | C04 | C03 | H032 | 15.9° | 175.0° |
| O05 | C04 | C03 | H031 | 103.8° | 55.0° |
| O05 | C04 | H041 | H042 | 120.4° | 120.0° |
| H171 | C17 | C18 | H181 | 1.2° | 0.1° |
| H013 | C01 | H012 | H011 | 120.0° | 120.0° |
| H032 | C03 | C04 | H041 | 135.8° | 55.0° |
| H032 | C03 | C04 | H042 | 103.9° | 64.9° |
| H031 | C03 | C04 | H041 | 16.1° | 65.0° |
| H031 | C03 | C04 | H042 | 136.4° | 175.0° |
| H041 | C04 | O05 | H051 | 60.1° | 60.0° |
| H042 | C04 | O05 | H051 | 60.2° | 60.0° |
| H071 | C07 | C08 | H081 | 0.2° | 0.0° |
| H221 | C22 | C23 | H231 | 0.9° | 0.1° |
